#------------------------------------------------------------------------------ #$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $ #$Revision: 14 $ #$URL: svn://www.crystallography.net/cod/cif/2/2200390.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_2200390 _journal_name_full 'Acta Crystallographica, Section E' _journal_year 2001 _journal_volume 57 _journal_page_first o727 _journal_page_last o729 _publ_section_title ; Anion-anion one-dimensional chain formation within cationic channels in tetrabutylammonium dihydrogenphosphate dichloromethane solvate ; loop_ _publ_author_name 'Light, Mark E.' 'Camiolo, Salvatore' 'Gale, Philip A.' 'Hursthouse, Michael B.' _chemical_formula_sum 'C17.33 H40.67 Cl2.67 N O4 P' _chemical_formula_weight 452.68 _symmetry_cell_setting Triclinic _symmetry_space_group_name_H-M 'P -1' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 16.1733(3) _cell_length_b 17.8443(3) _cell_length_c 26.7000(5) _cell_angle_alpha 77.520(3) _cell_angle_beta 77.237(3) _cell_angle_gamma 83.124(3) _cell_volume 7316.7(2) _cell_formula_units_Z 12 _cell_measurement_temperature 120(2) _exptl_crystal_density_diffrn 1.233 _diffrn_ambient_temperature 120(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 N1 .2200(4) .5218(4) .3025(2) .047(2) Uani d D 1 . . N C1 .2035(5) .4383(4) .3053(3) .041(3) Uani d D 1 . . C H1A .1914 .4336 .2714 .049 Uiso calc R 1 . . H H1B .2558 .4051 .3104 .049 Uiso calc R 1 . . H C2 .1313(5) .4091(4) .3482(3) .036(3) Uani d D 1 . . C H2A .0781 .4405 .3427 .043 Uiso calc R 1 . . H H2B .1422 .4142 .3823 .043 Uiso calc R 1 . . H C3 .1209(5) .3243(4) .3492(4) .048(3) Uani d D 1 . . C H3A .1155 .3188 .3139 .058 Uiso calc R 1 . . H H3B .1724 .2927 .3577 .058 Uiso calc R 1 . . H C4 .0426(6) .2943(5) .3894(3) .057(3) Uani d D 1 . . C H4A .0383 .2402 .3886 .085 Uiso calc R 1 . . H H4B -.0087 .3249 .3808 .085 Uiso calc R 1 . . H H4C .0482 .2986 .4244 .085 Uiso calc R 1 . . H C5 .1401(5) .5740(5) .2932(3) .043(3) Uani d D 1 . . C H5A .0956 .5637 .3254 .052 Uiso calc R 1 . . H H5B .1537 .6281 .2883 .052 Uiso calc R 1 . . H C6 .1030(6) .5671(5) .2480(3) .065(3) Uani d D 1 . . C H6A .0783 .5166 .2558 .078 Uiso calc R 1 . . H H6B .1491 .5681 .2167 .078 Uiso calc R 1 . . H C7 .0351(6) .6298(5) .2358(4) .074(4) Uani d D 1 . . C H7A -.0069 .6334 .2685 .089 Uiso calc R 1 . . H H7B .0052 .6151 .2112 .089 Uiso calc R 1 . . H C8 .0675(8) .7080(5) .2122(4) .086(4) Uani d D 1 . . C H8A .0195 .7456 .2064 .129 Uiso calc R 1 . . H H8B .1067 .7060 .1788 .129 Uiso calc R 1 . . H H8C .0972 .7233 .2362 .129 Uiso calc R 1 . . H C9 .2917(6) .5418(5) .2559(3) .064(3) Uani d D 1 . . C H9A .2776 .5267 .2253 .076 Uiso calc R 1 . . H H9B .3438 .5104 .2634 .076 Uiso calc R 1 . . H C10 .3117(7) .6274(6) .2404(4) .119(5) Uani d D 1 . . C H10A .2629 .6585 .2275 .143 Uiso calc R 1 . . H H10B .3182 .6450 .2719 .143 Uiso calc R 1 . . H C11 .3895(6) .6413(8) .1996(4) .134(6) Uani d D 1 . . C H11A .3918 .6081 .1740 .161 Uiso calc R 1 . . H H11B .3849 .6955 .1808 .161 Uiso calc R 1 . . H C12 .4655(7) .6282(11) .2170(6) .188(8) Uani d D 1 . . C H12A .5129 .6385 .1871 .283 Uiso calc R 1 . . H H12B .4718 .5745 .2351 .283 Uiso calc R 1 . . H H12C .4654 .6624 .2413 .283 Uiso calc R 1 . . H C13 .2421(5) .5335(5) .3517(3) .040(3) Uani d D 1 . . C H13A .1919 .5227 .3804 .048 Uiso calc R 1 . . H H13B .2510 .5887 .3471 .048 Uiso calc R 1 . . H C14 .3181(6) .4876(5) .3700(3) .053(3) Uani d D 1 . . C H14A .3702 .5015 .3436 .063 Uiso calc R 1 . . H H14B .3122 .4321 .3732 .063 Uiso calc R 1 . . H C15 .3263(5) .5028(5) .4228(3) .056(3) Uani d D 1 . . C H15A .3298 .5587 .4198 .067 Uiso calc R 1 . . H H15B .2748 .4873 .4493 .067 Uiso calc R 1 . . H C16 .4036(6) .4597(6) .4414(4) .073(4) Uani d D 1 . . C H16A .4063 .4715 .4752 .110 Uiso calc R 1 . . H H16B .4550 .4754 .4157 .110 Uiso calc R 1 . . H H16C .3998 .4043 .4454 .110 Uiso calc R 1 . . H N2 .9857(4) .8744(3) .4275(2) .040(2) Uani d D 1 . . N C17 .9985(5) .9610(4) .4101(4) .048(3) Uani d D 1 . . C H17A .9536 .9858 .3907 .057 Uiso calc R 1 . . H H17B .9909 .9835 .4417 .057 Uiso calc R 1 . . H C18 1.0836(5) .9802(4) .3760(4) .060(4) Uani d D 1 . . C H18A 1.0898 .9631 .3424 .072 Uiso calc R 1 . . H H18B 1.1296 .9528 .3937 .072 Uiso calc R 1 . . H C19 1.0914(5) 1.0679(5) .3655(4) .064(4) Uani d D 1 . . C H19A 1.0464 1.0946 .3469 .077 Uiso calc R 1 . . H H19B 1.0820 1.0848 .3995 .077 Uiso calc R 1 . . H C20 1.1765(6) 1.0911(5) .3336(4) .077(4) Uani d D 1 . . C H20A 1.1778 1.1471 .3279 .116 Uiso calc R 1 . . H H20B 1.1859 1.0751 .2998 .116 Uiso calc R 1 . . H H20C 1.2213 1.0661 .3524 .116 Uiso calc R 1 . . H C21 1.0566(5) .8311(5) .4544(3) .042(3) Uani d D 1 . . C H21A 1.0452 .7760 .4652 .051 Uiso calc R 1 . . H H21B 1.1110 .8347 .4285 .051 Uiso calc R 1 . . H C22 1.0676(5) .8595(5) .5021(3) .042(3) Uani d D 1 . . C H22A 1.0130 .8592 .5277 .051 Uiso calc R 1 . . H H22B 1.0849 .9129 .4915 .051 Uiso calc R 1 . . H C23 1.1357(5) .8069(5) .5273(3) .051(3) Uani d D 1 . . C H23A 1.1189 .7533 .5367 .061 Uiso calc R 1 . . H H23B 1.1903 .8081 .5016 .061 Uiso calc R 1 . . H C24 1.1479(6) .8316(5) .5760(4) .066(3) Uani d D 1 . . C H24A 1.1927 .7976 .5905 .099 Uiso calc R 1 . . H H24B 1.0946 .8282 .6021 .099 Uiso calc R 1 . . H H24C 1.1641 .8847 .5669 .099 Uiso calc R 1 . . H C25 .8996(5) .8668(4) .4629(3) .040(3) Uani d D 1 . . C H25A .8580 .9023 .4455 .048 Uiso calc R 1 . . H H25B .9015 .8845 .4953 .048 Uiso calc R 1 . . H C26 .8658(5) .7863(4) .4789(3) .041(3) Uani d D 1 . . C H26A .8516 .7720 .4481 .049 Uiso calc R 1 . . H H26B .9104 .7481 .4910 .049 Uiso calc R 1 . . H C27 .7871(5) .7848(4) .5223(3) .044(3) Uani d D 1 . . C H27A .8024 .7967 .5535 .053 Uiso calc R 1 . . H H27B .7441 .8254 .5107 .053 Uiso calc R 1 . . H C28 .7496(6) .7100(5) .5369(4) .073(4) Uani d D 1 . . C H28A .7005 .7115 .5658 .110 Uiso calc R 1 . . H H28B .7921 .6695 .5479 .110 Uiso calc R 1 . . H H28C .7314 .6993 .5067 .110 Uiso calc R 1 . . H C29 .9904(5) .8392(5) .3799(3) .047(3) Uani d D 1 . . C H29A 1.0486 .8434 .3584 .056 Uiso calc R 1 . . H H29B .9819 .7837 .3922 .056 Uiso calc R 1 . . H C30 .9278(6) .8734(5) .3447(3) .062(3) Uani d D 1 . . C H30A .9443 .9249 .3250 .074 Uiso calc R 1 . . H H30B .8703 .8797 .3665 .074 Uiso calc R 1 . . H C31 .9258(6) .8221(5) .3063(4) .070(4) Uani d D 1 . . C H31A .8954 .8514 .2789 .084 Uiso calc R 1 . . H H31B .9849 .8092 .2889 .084 Uiso calc R 1 . . H C32 .8839(7) .7489(5) .3307(4) .081(4) Uani d D 1 . . C H32A .8868 .7184 .3038 .122 Uiso calc R 1 . . H H32B .8243 .7609 .3462 .122 Uiso calc R 1 . . H H32C .9133 .7194 .3580 .122 Uiso calc R 1 . . H N3 .7577(4) .4926(3) .1900(2) .038(2) Uani d D 1 . . N C33 .8323(5) .4376(4) .2054(3) .034(3) Uani d D 1 . . C H33A .8151 .3842 .2130 .041 Uiso calc R 1 . . H H33B .8803 .4420 .1749 .041 Uiso calc R 1 . . H C34 .8634(6) .4506(5) .2519(3) .052(3) Uani d D 1 . . C H34A .8152 .4498 .2822 .063 Uiso calc R 1 . . H H34B .8862 .5020 .2435 .063 Uiso calc R 1 . . H C35 .9330(6) .3885(4) .2664(4) .049(3) Uani d D 1 . . C H35A .9777 .3853 .2348 .059 Uiso calc R 1 . . H H35B .9595 .4038 .2924 .059 Uiso calc R 1 . . H C36 .9004(7) .3116(5) .2884(4) .068(4) Uani d D 1 . . C H36A .9473 .2743 .2968 .101 Uiso calc R 1 . . H H36B .8751 .2957 .2626 .101 Uiso calc R 1 . . H H36C .8572 .3140 .3203 .101 Uiso calc R 1 . . H C37 .7788(5) .5765(4) .1821(3) .041(3) Uani d D 1 . . C H37A .7309 .6106 .1704 .050 Uiso calc R 1 . . H H37B .7833 .5869 .2163 .050 Uiso calc R 1 . . H C38 .8598(5) .5975(4) .1430(3) .044(3) Uani d D 1 . . C H38A .8564 .5878 .1084 .053 Uiso calc R 1 . . H H38B .9088 .5651 .1547 .053 Uiso calc R 1 . . H C39 .8727(5) .6827(4) .1383(4) .050(3) Uani d D 1 . . C H39A .8250 .7151 .1252 .060 Uiso calc R 1 . . H H39B .8734 .6928 .1733 .060 Uiso calc R 1 . . H C40 .9558(6) .7036(5) .1012(4) .062(3) Uani d D 1 . . C H40A .9627 .7584 .0980 .093 Uiso calc R 1 . . H H40B .9553 .6933 .0667 .093 Uiso calc R 1 . . H H40C 1.0032 .6727 .1149 .093 Uiso calc R 1 . . H C41 .7422(5) .4745(5) .1408(3) .038(3) Uani d D 1 . . C H41A .7347 .4187 .1474 .045 Uiso calc R 1 . . H H41B .7942 .4842 .1135 .045 Uiso calc R 1 . . H C42 .6664(5) .5178(5) .1182(3) .039(3) Uani d D 1 . . C H42A .6127 .5037 .1428 .047 Uiso calc R 1 . . H H42B .6699 .5740 .1138 .047 Uiso calc R 1 . . H C43 .6665(5) .4982(5) .0663(3) .049(3) Uani d D 1 . . C H43A .7209 .5115 .0421 .059 Uiso calc R 1 . . H H43B .6630 .4420 .0711 .059 Uiso calc R 1 . . H C44 .5945(6) .5394(6) .0420(4) .071(4) Uani d D 1 . . C H44A .5967 .5233 .0088 .106 Uiso calc R 1 . . H H44B .5993 .5950 .0354 .106 Uiso calc R 1 . . H H44C .5404 .5267 .0658 .106 Uiso calc R 1 . . H C45 .6798(5) .4804(5) .2334(3) .050(3) Uani d D 1 . . C H45A .6923 .4941 .2648 .060 Uiso calc R 1 . . H H45B .6331 .5171 .2226 .060 Uiso calc R 1 . . H C46 .6483(6) .4034(5) .2489(4) .084(4) Uani d DU 1 . . C H46A .6910 .3665 .2643 .100 Uiso calc R 1 . . H H46B .6394 .3865 .2176 .100 Uiso calc R 1 . . H C47 .5613(7) .4044(7) .2904(6) .123(5) Uani d DU 1 . . C H47A .5732 .4108 .3240 .147 Uiso calc R 1 . . H H47B .5240 .4496 .2780 .147 Uiso calc R 1 . . H C48 .5177(13) .3375(10) .2993(10) .308(16) Uani d D 1 . . C H48A .4642 .3425 .3245 .461 Uiso calc R 1 . . H H48B .5530 .2927 .3133 .461 Uiso calc R 1 . . H H48C .5056 .3307 .2663 .461 Uiso calc R 1 . . H N4 .5386(4) .2220(3) .0609(2) .030(2) Uani d D 1 . . N C49 .6085(5) .1581(4) .0733(3) .033(3) Uani d D 1 . . C H49A .6608 .1826 .0724 .039 Uiso calc R 1 . . H H49B .5900 .1292 .1094 .039 Uiso calc R 1 . . H C50 .6299(5) .1017(4) .0365(3) .044(3) Uani d D 1 . . C H50A .6542 .1285 .0007 .053 Uiso calc R 1 . . H H50B .5779 .0784 .0354 .053 Uiso calc R 1 . . H C51 .6949(6) .0389(5) .0570(4) .054(3) Uani d D 1 . . C H51A .7463 .0630 .0581 .065 Uiso calc R 1 . . H H51B .6703 .0135 .0932 .065 Uiso calc R 1 . . H C52 .7195(7) -.0204(5) .0233(4) .086(4) Uani d D 1 . . C H52A .7598 -.0599 .0380 .129 Uiso calc R 1 . . H H52B .7462 .0042 -.0122 .129 Uiso calc R 1 . . H H52C .6687 -.0442 .0219 .129 Uiso calc R 1 . . H C53 .5632(5) .2688(5) .0060(3) .042(3) Uani d D 1 . . C H53A .5663 .2347 -.0192 .051 Uiso calc R 1 . . H H53B .5171 .3095 .0001 .051 Uiso calc R 1 . . H C54 .6459(5) .3066(5) -.0068(3) .046(3) Uani d D 1 . . C H54A .6927 .2679 .0011 .056 Uiso calc R 1 . . H H54B .6419 .3464 .0145 .056 Uiso calc R 1 . . H C55 .6633(6) .3433(6) -.0648(3) .062(3) Uani d D 1 . . C H55A .6625 .3035 -.0853 .075 Uiso calc R 1 . . H H55B .6169 .3832 -.0716 .075 Uiso calc R 1 . . H C56 .7462(6) .3793(6) -.0835(4) .077(4) Uani d D 1 . . C H56A .7535 .4008 -.1211 .115 Uiso calc R 1 . . H H56B .7927 .3402 -.0772 .115 Uiso calc R 1 . . H H56C .7467 .4205 -.0645 .115 Uiso calc R 1 . . H C57 .4557(4) .1888(4) .0646(3) .036(3) Uani d D 1 . . C H57A .4128 .2322 .0577 .043 Uiso calc R 1 . . H H57B .4634 .1597 .0360 .043 Uiso calc R 1 . . H C58 .4190(5) .1363(5) .1154(3) .053(3) Uani d D 1 . . C H58A .4116 .1638 .1447 .064 Uiso calc R 1 . . H H58B .4592 .0906 .1219 .064 Uiso calc R 1 . . H C59 .3338(5) .1103(6) .1134(4) .074(4) Uani d D 1 . . C H59A .2938 .1561 .1067 .088 Uiso calc R 1 . . H H59B .3414 .0829 .0840 .088 Uiso calc R 1 . . H C60 .2973(7) .0598(6) .1618(4) .104(5) Uani d D 1 . . C H60A .2434 .0434 .1584 .156 Uiso calc R 1 . . H H60B .2870 .0875 .1908 .156 Uiso calc R 1 . . H H60C .3368 .0145 .1688 .156 Uiso calc R 1 . . H C61 .5317(5) .2712(4) .1023(3) .040(3) Uani d D 1 . . C H61A .5212 .2371 .1373 .048 Uiso calc R 1 . . H H61B .5872 .2927 .0976 .048 Uiso calc R 1 . . H C62 .4643(6) .3362(5) .1020(3) .055(3) Uani d D 1 . . C H62A .4074 .3162 .1094 .066 Uiso calc R 1 . . H H62B .4726 .3711 .0673 .066 Uiso calc R 1 . . H C63 .4716(6) .3794(5) .1447(4) .072(4) Uani d D 1 . . C H63A .4683 .3425 .1785 .086 Uiso calc R 1 . . H H63B .5278 .4011 .1357 .086 Uiso calc R 1 . . H C64 .4058(8) .4408(7) .1506(5) .134(7) Uani d D 1 . . C H64A .4137 .4672 .1775 .201 Uiso calc R 1 . . H H64B .3501 .4194 .1609 .201 Uiso calc R 1 . . H H64C .4087 .4775 .1172 .201 Uiso calc R 1 . . H N5 .0225(4) .1350(3) .0887(3) .040(2) Uani d D 1 . . N C65 .0126(5) .0487(4) .1089(4) .048(3) Uani d D 1 . . C H65A .0128 .0244 .0788 .058 Uiso calc R 1 . . H H65B .0623 .0255 .1243 .058 Uiso calc R 1 . . H C66 -.0682(6) .0302(5) .1498(4) .078(4) Uani d D 1 . . C H66A -.1177 .0605 .1375 .094 Uiso calc R 1 . . H H66B -.0639 .0445 .1829 .094 Uiso calc R 1 . . H C67 -.0812(7) -.0557(5) .1598(4) .082(4) Uani d D 1 . . C H67A -.0264 -.0862 .1621 .098 Uiso calc R 1 . . H H67B -.1214 -.0704 .1935 .098 Uiso calc R 1 . . H C68 -.1146(8) -.0724(6) .1177(5) .125(6) Uani d D 1 . . C H68A -.1219 -.1276 .1240 .188 Uiso calc R 1 . . H H68B -.0749 -.0576 .0844 .188 Uiso calc R 1 . . H H68C -.1697 -.0433 .1161 .188 Uiso calc R 1 . . H C69 .1101(5) .1418(4) .0526(3) .041(3) Uani d D 1 . . C H69A .1523 .1094 .0712 .049 Uiso calc R 1 . . H H69B .1094 .1203 .0215 .049 Uiso calc R 1 . . H C70 .1401(5) .2213(4) .0339(3) .041(3) Uani d D 1 . . C H70A .1545 .2392 .0633 .049 Uiso calc R 1 . . H H70B .0940 .2571 .0214 .049 Uiso calc R 1 . . H C71 .2175(5) .2216(5) -.0101(4) .055(3) Uani d D 1 . . C H71A .2616 .1822 .0015 .066 Uiso calc R 1 . . H H71B .2017 .2083 -.0407 .066 Uiso calc R 1 . . H C72 .2531(6) .2995(5) -.0259(4) .071(4) Uani d D 1 . . C H72A .3025 .2987 -.0547 .106 Uiso calc R 1 . . H H72B .2706 .3120 .0041 .106 Uiso calc R 1 . . H H72C .2095 .3385 -.0373 .106 Uiso calc R 1 . . H C73 .0152(6) .1756(5) .1337(3) .054(3) Uani d D 1 . . C H73A -.0428 .1708 .1553 .064 Uiso calc R 1 . . H H73B .0217 .2310 .1192 .064 Uiso calc R 1 . . H C74 .0799(6) .1460(5) .1696(3) .064(4) Uani d D 1 . . C H74A .0692 .0925 .1879 .076 Uiso calc R 1 . . H H74B .1381 .1455 .1479 .076 Uiso calc R 1 . . H C75 .0740(7) .1957(5) .2097(4) .075(4) Uani d D 1 . . C H75A .0143 .2012 .2286 .089 Uiso calc R 1 . . H H75B .1090 .1703 .2356 .089 Uiso calc R 1 . . H C76 .1029(8) .2711(6) .1855(5) .094(5) Uani d D 1 . . C H76A .0978 .3019 .2124 .141 Uiso calc R 1 . . H H76B .0679 .2966 .1601 .141 Uiso calc R 1 . . H H76C .1624 .2659 .1675 .141 Uiso calc R 1 . . H C77 -.0481(5) .1714(5) .0601(3) .041(3) Uani d D 1 . . C H77A -.1029 .1665 .0855 .050 Uiso calc R 1 . . H H77B -.0402 .2271 .0481 .050 Uiso calc R 1 . . H C78 -.0554(5) .1391(5) .0135(3) .047(3) Uani d D 1 . . C H78A -.0669 .0841 .0247 .056 Uiso calc R 1 . . H H78B -.0013 .1431 -.0127 .056 Uiso calc R 1 . . H C79 -.1278(6) .1847(5) -.0108(3) .054(3) Uani d D 1 . . C H79A -.1805 .1832 .0165 .065 Uiso calc R 1 . . H H79B -.1143 .2391 -.0230 .065 Uiso calc R 1 . . H C80 -.1435(6) .1545(6) -.0560(4) .065(4) Uani d D 1 . . C H80A -.1906 .1857 -.0698 .098 Uiso calc R 1 . . H H80B -.1580 .1009 -.0440 .098 Uiso calc R 1 . . H H80C -.0921 .1572 -.0836 .098 Uiso calc R 1 . . H N6 .4709(4) .7650(4) .4390(2) .043(2) Uani d D 1 . . N C81 .5503(5) .8023(5) .4425(3) .045(3) Uani d D 1 . . C H81A .5353 .8292 .4724 .054 Uiso calc R 1 . . H H81B .5949 .7609 .4500 .054 Uiso calc R 1 . . H C82 .5872(5) .8594(5) .3936(3) .057(3) Uani d D 1 . . C H82A .5442 .9021 .3852 .068 Uiso calc R 1 . . H H82B .6055 .8335 .3632 .068 Uiso calc R 1 . . H C83 .6636(6) .8902(6) .4057(4) .085(4) Uani d D 1 . . C H83A .6445 .9141 .4370 .102 Uiso calc R 1 . . H H83B .7059 .8469 .4139 .102 Uiso calc R 1 . . H C84 .7038(7) .9479(7) .3611(5) .126(6) Uani d D 1 . . C H84A .7523 .9663 .3700 .189 Uiso calc R 1 . . H H84B .6623 .9913 .3534 .189 Uiso calc R 1 . . H H84C .7235 .9241 .3303 .189 Uiso calc R 1 . . H C85 .4005(5) .8281(4) .4265(3) .042(3) Uani d D 1 . . C H85A .4200 .8583 .3909 .050 Uiso calc R 1 . . H H85B .3496 .8029 .4258 .050 Uiso calc R 1 . . H C86 .3741(6) .8837(5) .4642(3) .050(3) Uani d D 1 . . C H86A .4239 .9095 .4662 .060 Uiso calc R 1 . . H H86B .3500 .8556 .4998 .060 Uiso calc R 1 . . H C87 .3074(6) .9428(5) .4432(4) .058(3) Uani d D 1 . . C H87A .3320 .9689 .4072 .070 Uiso calc R 1 . . H H87B .2584 .9159 .4414 .070 Uiso calc R 1 . . H C88 .2768(7) 1.0024(5) .4769(4) .086(4) Uani d D 1 . . C H88A .2341 1.0389 .4620 .129 Uiso calc R 1 . . H H88B .3249 1.0301 .4781 .129 Uiso calc R 1 . . H H88C .2515 .9770 .5124 .129 Uiso calc R 1 . . H C89 .4446(6) .7150(5) .4930(3) .064(4) Uani d D 1 . . C H89A .4938 .6795 .5013 .077 Uiso calc R 1 . . H H89B .4296 .7486 .5193 .077 Uiso calc R 1 . . H C90 .3695(7) .6678(7) .4980(4) .103(4) Uani d DU 1 . . C H90A .3177 .7030 .4957 .123 Uiso calc R 1 . . H H90B .3804 .6404 .4683 .123 Uiso calc R 1 . . H C91 .3543(8) .6104(9) .5483(5) .198(9) Uani d D 1 . . C H91A .3469 .5599 .5409 .238 Uiso calc R 1 . . H H91B .4048 .6044 .5645 .238 Uiso calc R 1 . . H C92 .2860(11) .6311(11) .5820(5) .221(11) Uani d D 1 . . C H92A .2908 .6052 .6177 .332 Uiso calc R 1 . . H H92B .2349 .6162 .5737 .332 Uiso calc R 1 . . H H92C .2820 .6870 .5795 .332 Uiso calc R 1 . . H C93 .4892(6) .7204(5) .3947(3) .059(3) Uani d D 1 . . C H93A .4359 .6995 .3934 .070 Uiso calc R 1 . . H H93B .5063 .7568 .3612 .070 Uiso calc R 1 . . H C94 .5574(7) .6549(6) .3986(4) .089(4) Uani d D 1 . . C H94A .5426 .6191 .4326 .107 Uiso calc R 1 . . H H94B .6123 .6754 .3970 .107 Uiso calc R 1 . . H C95 .5663(9) .6106(6) .3532(4) .111(6) Uani d D 1 . . C H95A .5987 .5602 .3609 .133 Uiso calc R 1 . . H H95B .5095 .6016 .3484 .133 Uiso calc R 1 . . H C96 .6138(11) .6615(8) .3036(5) .183(9) Uani d D 1 . . C H96A .6192 .6368 .2736 .275 Uiso calc R 1 . . H H96B .6706 .6685 .3085 .275 Uiso calc R 1 . . H H96C .5820 .7118 .2973 .275 Uiso calc R 1 . . H P1 .06399(15) .59852(12) .45673(9) .0325(7) Uani d D 1 . . P O1 .0795(4) .5160(3) .4511(2) .056(2) Uani d D 1 . . O O2 .1356(3) .6232(3) .4785(2) .0506(19) Uani d D 1 . . O H02 .1703 .6470 .4537 .076 Uiso calc RD 1 . . H O3 .0532(3) .6557(3) .40727(19) .0410(17) Uani d D 1 . . O O4 -.0176(3) .6052(3) .4990(2) .0374(17) Uani d D 1 . . O H04 -.0360 .5615 .5111 .056 Uiso calc RD 1 . . H P2 .24443(15) .75041(13) .36257(9) .0325(7) Uani d D 1 . . P O5 .2377(4) .7147(4) .4191(2) .067(2) Uani d D 1 . . O O6 .3274(3) .7278(3) .3285(2) .053(2) Uani d D 1 . . O O7 .2323(3) .8388(3) .3564(2) .0428(18) Uani d D 1 . . O H07 .2718 .8588 .3332 .064 Uiso calc RD 1 . . H O8 .1709(3) .7255(3) .34183(19) .0330(16) Uani d D 1 . . O H08 .1392 .6984 .3666 .049 Uiso calc RD 1 . . H P3 .93061(14) .40520(12) .04497(9) .0291(7) Uani d D 1 . . P O9 .8619(3) .3734(3) .0238(2) .0433(18) Uani d D 1 . . O H09 .8287 .3485 .0490 .065 Uiso calc RD 1 . . H O10 .9100(4) .4894(3) .0453(2) .050(2) Uani d D 1 . . O O11 1.0150(3) .3935(3) .0057(2) .0375(18) Uani d D 1 . . O H011 1.0314 .4365 -.0108 .056 Uiso calc RD 1 . . H O12 .9367(3) .3566(3) .09825(19) .0403(17) Uani d D 1 . . O P4 .75276(15) .24823(13) .14253(9) .0308(7) Uani d D 1 . . P O13 .7467(3) .2976(3) .0897(2) .0483(19) Uani d D 1 . . O O14 .8252(3) .2760(3) .16352(19) .0330(16) Uani d D 1 . . O H014 .8578 .3017 .1384 .049 Uiso calc RD 1 . . H O15 .7681(3) .1635(3) .1424(2) .0415(18) Uani d D 1 . . O O16 .6712(3) .2629(3) .1831(2) .0440(19) Uani d D 1 . . O H016 .6525 .2207 .1995 .066 Uiso calc RD 1 . . H P5 .59158(17) .07376(16) .22572(11) .0525(9) Uani d D 1 . . P O17 .6890(3) .0588(3) .2097(2) .054(2) Uani d D 1 . . O H017 .7088 .0964 .1871 .081 Uiso calc RD 1 . . H O18 .5698(4) .1577(4) .2186(3) .098(3) Uani d D 1 . . O O19 .5631(4) .0285(4) .2811(2) .068(2) Uani d D 1 . . O O20 .5492(5) .0447(5) .1889(2) .138(3) Uani d D 1 . . O H020 .5070 .0209 .2063 .207 Uiso calc RD 1 . . H P6 .42634(18) .89779(19) .26767(12) .0750(11) Uani d D 1 . . P O21 .4540(4) .9405(4) .2131(2) .069(2) Uani d D 1 . . O O22 .4973(5) .8959(5) .2965(3) .122(3) Uani d DU 1 . . O H022 .5366 .9214 .2769 .183 Uiso calc RD 1 . . H O23 .4301(5) .8113(4) .2672(4) .160(5) Uani d D 1 . . O H023 .3826 .7944 .2819 .240 Uiso calc RD 1 . . H O24 .3378(4) .9237(3) .2920(2) .076(3) Uani d D 1 . . O C97 .5136(8) .1379(5) .8849(3) .146(7) Uani d D 1 . . C H97A .4754 .1221 .8654 .175 Uiso calc R 1 . . H H97B .5670 .1520 .8598 .175 Uiso calc R 1 . . H Cl1 .5364(3) .0613(3) .93200(15) .1443(17) Uani d DU 1 . . Cl Cl2 .4660(3) .2184(3) .90948(16) .1478(17) Uani d DU 1 . . Cl C98 .8684(5) .5455(5) .4221(3) .056(3) Uani d D 1 . . C H98A .8691 .5007 .4513 .067 Uiso calc R 1 . . H H98B .9109 .5800 .4236 .067 Uiso calc R 1 . . H Cl3 .76786(19) .59430(17) .42954(13) .0851(11) Uani d DU 1 . . Cl Cl4 .8960(2) .51379(18) .36262(11) .0825(11) Uani d DU 1 . . Cl C99 .3317(8) .1445(7) .7840(4) .144(6) Uani d D 1 . . C H99A .3876 .1538 .7605 .172 Uiso calc R 1 . . H H99B .3262 .0883 .7930 .172 Uiso calc R 1 . . H Cl5 .2520(3) .1891(2) .75182(17) .1362(16) Uani d DU 1 . . Cl Cl6 .3268(3) .1794(2) .84170(17) .1353(15) Uani d DU 1 . . Cl C100 .4927(8) .1275(5) .3888(4) .090(4) Uani d D 1 . . C H10C .4356 .1221 .3828 .108 Uiso calc R 1 . . H H10D .5346 .1236 .3561 .108 Uiso calc R 1 . . H Cl7 .5158(3) .0571(2) .43734(15) .1303(16) Uani d DU 1 . . Cl Cl8 .4948(4) .2166(3) .40473(18) .182(2) Uani d DU 1 . . Cl C101 .2125(6) .8662(5) .2282(3) .060(3) Uani d D 1 . . C H10E .2575 .8915 .2367 .072 Uiso calc R 1 . . H H10F .2032 .8174 .2540 .072 Uiso calc R 1 . . H Cl9 .2456(3) .8463(2) .16603(14) .1248(15) Uani d DU 1 . . Cl Cl10 .1168(2) .9271(2) .23329(15) .1117(14) Uani d DU 1 . . Cl C102 .1250(5) .4538(6) .0830(3) .059(3) Uani d D 1 . . C H10P .0871 .4154 .0810 .071 Uiso calc R 1 . . H H10Q .1246 .4963 .0523 .071 Uiso calc R 1 . . H Cl11 .2285(2) .41080(19) .08117(14) .0958(12) Uani d DU 1 . . Cl Cl12 .08617(17) .49015(15) .14085(10) .0626(9) Uani d DU 1 . . Cl C103 .2175(6) .8624(6) .7237(3) .077(4) Uani d D 1 . . C H10G .2041 .8212 .7550 .093 Uiso calc R 1 . . H H10H .2475 .9012 .7329 .093 Uiso calc R 1 . . H Cl13 .1239(2) .90537(18) .70507(12) .0871(11) Uani d DU 1 . . Cl Cl14 .2840(2) .8231(2) .67235(15) .1053(13) Uani d DU 1 . . Cl C104 .3699(7) .1944(8) .2630(4) .138(7) Uani d D 1 . . C H10I .4290 .1987 .2430 .165 Uiso calc R 1 . . H H10J .3585 .1393 .2722 .165 Uiso calc R 1 . . H Cl15 .2993(3) .2458(3) .22479(18) .1446(18) Uani d DU 1 . . Cl Cl16 .3571(4) .2316(5) .3206(3) .288(3) Uani d DU 1 . . Cl 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 N1 .058(5) .064(5) .020(4) -.038(4) .019(4) -.017(4) C1 .051(6) .039(5) .026(5) -.018(5) .017(5) -.010(4) C2 .030(5) .044(5) .034(5) -.019(5) -.002(5) -.006(4) C3 .051(7) .026(5) .067(7) -.012(5) -.002(6) -.011(5) C4 .065(7) .052(6) .057(7) -.030(6) -.015(6) -.002(5) C5 .057(7) .035(5) .038(6) -.009(5) .002(5) -.017(5) C6 .095(8) .066(7) .040(6) -.052(7) -.007(6) -.003(6) C7 .085(9) .086(8) .056(7) -.038(7) -.022(7) .003(6) C8 .148(12) .070(8) .043(7) -.036(8) -.026(7) .003(6) C9 .059(7) .083(8) .043(6) -.046(6) .021(6) -.008(6) C10 .168(11) .147(10) .050(7) -.126(9) .034(8) -.035(7) C11 .138(12) .190(13) .073(9) -.114(11) .051(9) -.043(9) C12 .045(10) .33(2) .230(18) .018(13) -.018(11) -.174(17) C13 .043(6) .042(6) .032(5) -.013(5) .001(5) -.004(5) C14 .068(7) .054(6) .035(6) -.028(6) .008(6) -.013(5) C15 .044(6) .056(7) .064(7) -.010(6) -.017(6) .005(6) C16 .059(8) .084(8) .071(8) .020(7) -.021(7) -.011(7) N2 .041(5) .031(4) .040(5) .006(4) -.002(4) -.002(4) C17 .032(6) .019(5) .082(7) .002(5) -.006(6) .003(5) C18 .052(7) .032(6) .076(8) .003(5) .003(6) .013(5) C19 .040(7) .044(6) .092(8) -.001(6) .009(6) .000(6) C20 .067(8) .048(7) .093(9) -.013(6) .008(7) .016(6) C21 .029(6) .047(6) .045(6) .017(5) -.016(5) .003(5) C22 .049(6) .034(5) .038(6) -.001(5) -.003(5) .001(5) C23 .035(6) .053(6) .063(7) -.006(5) -.019(5) .001(6) C24 .075(8) .060(7) .074(8) -.024(6) -.029(7) -.009(6) C25 .028(5) .037(5) .047(6) .005(5) -.007(5) .000(5) C26 .031(6) .043(6) .042(6) .001(5) -.007(5) .004(5) C27 .046(6) .035(5) .038(6) -.014(5) .008(5) .009(5) C28 .067(8) .067(8) .077(8) -.018(7) -.007(7) .003(7) C29 .032(6) .051(6) .047(6) -.005(5) -.008(5) .014(5) C30 .051(7) .061(7) .065(7) .006(6) -.032(6) .023(6) C31 .058(7) .072(8) .078(8) -.009(6) -.041(6) .016(7) C32 .090(9) .058(8) .101(9) -.007(7) -.043(8) -.001(7) N3 .037(5) .040(5) .032(4) .002(4) .000(4) -.007(4) C33 .036(6) .040(5) .026(5) -.004(5) .004(5) -.014(4) C34 .068(7) .048(6) .042(6) -.011(6) -.011(6) -.008(5) C35 .055(7) .047(6) .046(6) .001(6) -.013(5) -.012(5) C36 .071(8) .063(7) .064(7) -.008(7) -.012(7) -.003(6) C37 .045(6) .025(5) .047(6) -.006(5) -.003(5) .001(5) C38 .058(7) .036(5) .035(6) -.010(5) -.001(5) -.005(5) C39 .048(7) .031(5) .065(7) -.009(5) .003(6) -.006(5) C40 .074(8) .051(6) .061(7) -.039(6) -.008(6) .000(5) C41 .035(6) .046(6) .034(5) .002(5) -.010(5) -.013(5) C42 .027(5) .047(6) .040(6) .000(5) -.009(5) -.004(5) C43 .037(6) .047(6) .063(7) .004(5) -.025(5) .002(5) C44 .046(7) .066(7) .087(8) -.014(6) -.031(6) .036(6) C45 .031(6) .046(6) .056(7) -.012(5) .021(5) .003(5) C46 .088(7) .077(6) .074(7) -.033(6) .022(6) -.015(6) C47 .085(8) .100(8) .163(9) -.026(7) -.017(7) .020(7) C48 .34(3) .18(2) .43(4) -.06(2) -.15(3) .00(2) N4 .019(4) .038(4) .029(4) -.004(4) -.012(3) .008(3) C49 .025(5) .040(5) .031(5) -.005(5) -.009(4) .004(4) C50 .039(6) .047(6) .044(6) -.001(5) .002(5) -.015(5) C51 .054(7) .038(6) .064(7) .010(6) -.007(6) -.007(5) C52 .083(9) .067(8) .097(9) .022(7) .004(8) -.029(7) C53 .034(6) .050(6) .034(5) .002(5) -.007(5) .009(5) C54 .037(6) .064(7) .028(5) -.011(5) -.001(5) .009(5) C55 .059(7) .058(7) .064(7) -.010(6) -.025(6) .014(6) C56 .075(8) .079(8) .070(8) -.042(7) -.012(7) .016(7) C57 .025(5) .036(5) .051(6) -.001(4) -.021(5) -.006(5) C58 .038(6) .062(7) .053(6) -.011(6) -.016(5) .016(5) C59 .025(6) .067(7) .113(9) -.013(6) -.022(6) .031(7) C60 .062(8) .073(8) .145(11) -.019(7) -.023(8) .057(8) C61 .022(5) .051(6) .043(6) .003(5) -.012(5) -.001(5) C62 .061(7) .050(6) .047(6) .018(6) -.006(6) -.013(5) C63 .046(7) .049(7) .126(10) .012(6) -.020(7) -.036(7) C64 .154(15) .107(11) .120(12) -.036(11) .024(12) -.015(10) N5 .028(4) .028(4) .056(5) .001(4) -.003(4) .002(4) C65 .029(6) .030(5) .074(7) .000(5) .002(6) .000(5) C66 .074(8) .045(7) .091(9) -.029(6) .021(7) .013(6) C67 .050(7) .061(8) .127(11) -.013(6) -.016(8) .000(8) C68 .111(12) .052(8) .212(17) -.017(8) -.040(12) -.013(10) C69 .038(6) .031(5) .047(6) .006(5) -.007(5) -.001(5) C70 .034(6) .032(5) .053(6) -.003(5) .001(5) -.008(5) C71 .044(7) .047(6) .060(7) .005(6) -.002(6) .005(5) C72 .060(7) .040(6) .093(8) -.019(6) .002(7) .016(6) C73 .049(7) .052(6) .054(7) .014(6) -.004(6) -.011(6) C74 .066(8) .057(7) .064(7) .017(6) -.028(6) .001(6) C75 .082(9) .076(8) .060(7) .001(7) -.016(7) -.001(7) C76 .125(11) .072(8) .101(10) .012(8) -.058(9) -.025(7) C77 .029(6) .039(6) .052(6) .000(5) -.007(5) -.003(5) C78 .030(6) .046(6) .065(7) -.003(5) -.009(5) -.013(5) C79 .053(7) .064(7) .046(6) -.014(6) -.008(6) -.011(5) C80 .058(7) .069(7) .073(8) -.015(6) -.002(6) -.027(6) N6 .031(5) .054(5) .040(5) -.007(4) -.009(4) .006(4) C81 .032(6) .059(6) .046(6) -.007(5) -.012(5) -.007(5) C82 .035(6) .060(7) .063(7) -.013(6) -.001(6) .010(6) C83 .031(6) .066(7) .129(10) -.014(6) -.019(7) .053(7) C84 .061(8) .084(10) .238(17) .007(8) -.085(10) .008(11) C85 .033(6) .042(6) .052(6) .006(5) -.019(5) -.004(5) C86 .045(6) .049(6) .058(6) .010(5) -.023(5) -.009(5) C87 .038(6) .064(7) .076(8) -.007(6) -.011(6) -.022(6) C88 .091(10) .061(7) .100(9) .006(7) .016(8) -.046(7) C89 .050(7) .084(8) .044(6) -.015(6) -.017(6) .034(6) C90 .081(7) .117(8) .096(7) -.031(6) -.032(6) .038(6) C91 .087(11) .255(19) .174(14) -.046(12) -.041(11) .161(14) C92 .23(2) .29(2) .070(11) .176(18) .003(13) -.020(13) C93 .085(8) .055(6) .057(6) -.001(6) -.034(6) -.037(5) C94 .110(10) .082(8) .074(8) .059(8) -.040(8) -.024(7) C95 .152(14) .065(9) .108(11) .011(9) -.030(11) -.005(8) C96 .26(2) .090(11) .144(14) .051(13) .049(15) -.040(11) P1 .0351(15) .0244(13) .0355(14) -.0097(12) -.0041(13) .0005(11) O1 .066(5) .029(4) .054(4) -.011(3) .033(4) -.006(3) O2 .048(4) .058(4) .042(4) -.023(3) -.022(3) .020(3) O3 .050(4) .038(3) .036(3) -.021(3) -.022(3) .014(3) O4 .040(4) .015(3) .050(4) -.007(3) .003(3) -.002(3) P2 .0265(14) .0259(13) .0440(15) -.0068(11) -.0068(12) -.0025(12) O5 .073(5) .082(5) .054(4) -.051(4) -.040(4) .021(4) O6 .027(4) .031(3) .100(5) -.002(3) .002(4) -.023(4) O7 .028(4) .031(3) .062(4) -.009(3) .016(3) -.015(3) O8 .030(3) .037(3) .033(3) -.014(3) -.011(3) .003(3) P3 .0270(14) .0228(13) .0348(14) -.0084(11) -.0026(12) .0000(11) O9 .046(4) .053(4) .030(3) -.017(3) -.014(3) .009(3) O10 .046(4) .031(4) .057(4) -.003(3) .016(4) .002(3) O11 .040(4) .015(3) .048(4) -.001(3) .007(3) -.001(3) O12 .035(4) .049(4) .039(4) -.020(3) -.016(3) .005(3) P4 .0263(14) .0293(13) .0337(14) -.0096(12) -.0042(12) .0023(11) O13 .039(4) .058(4) .046(4) -.025(3) -.016(3) .011(3) O14 .025(3) .044(4) .027(3) -.015(3) -.001(3) .003(3) O15 .033(4) .033(3) .054(4) -.002(3) .004(3) -.011(3) O16 .031(4) .027(3) .068(4) -.009(3) .007(3) -.011(3) P5 .0366(16) .0589(18) .0601(18) -.0238(15) -.0208(15) .0146(15) O17 .047(4) .041(4) .072(5) -.020(3) -.011(4) -.001(3) O18 .024(4) .082(6) .160(8) .006(4) .021(5) -.007(6) O19 .062(5) .094(5) .046(4) -.030(4) -.024(4) .018(4) O20 .120(6) .209(8) .088(5) -.133(6) -.080(5) .092(5) P6 .0465(17) .106(2) .070(2) -.0578(17) -.0348(16) .0417(18) O21 .057(4) .105(5) .046(4) -.053(4) -.027(4) .027(4) O22 .118(6) .158(7) .088(5) -.065(5) -.039(5) .030(5) O23 .032(5) .128(8) .233(11) -.014(5) .045(6) .080(8) O24 .132(7) .039(4) .051(4) -.033(4) .011(5) -.014(3) C97 .107(12) .269(19) .067(9) .076(13) -.044(8) -.064(11) Cl1 .195(4) .171(4) .082(2) -.050(3) -.051(3) -.017(3) Cl2 .128(3) .226(4) .119(3) .023(3) -.038(3) -.102(3) C98 .058(7) .075(7) .033(6) -.008(6) -.016(5) .000(5) Cl3 .059(2) .078(2) .110(2) .0012(18) .0025(19) -.0235(19) Cl4 .094(2) .095(2) .0618(18) .006(2) -.0076(18) -.0380(17) C99 .149(12) .152(12) .182(12) .086(10) -.140(10) -.092(10) Cl5 .130(3) .140(3) .149(3) .014(3) -.075(3) -.016(3) Cl6 .129(3) .149(3) .159(3) .051(3) -.076(3) -.083(3) C100 .112(10) .063(8) .109(10) -.003(8) -.039(9) -.032(7) Cl7 .176(4) .127(3) .098(3) -.035(3) -.039(3) -.018(2) Cl8 .275(5) .160(4) .140(3) .038(4) -.104(4) -.057(3) C101 .070(8) .060(7) .051(6) -.007(6) -.030(6) .007(5) Cl9 .183(4) .122(3) .081(2) -.058(3) -.023(3) -.023(2) Cl10 .072(2) .101(2) .135(3) -.016(2) -.026(2) .044(2) C102 .056(7) .082(8) .046(6) -.004(6) -.025(6) -.014(6) Cl11 .074(2) .096(2) .109(3) .002(2) .002(2) -.027(2) Cl12 .0565(18) .0666(17) .0636(18) -.0097(15) .0024(15) -.0223(15) C103 .109(9) .083(8) .045(6) -.018(8) -.045(7) .016(6) Cl13 .090(2) .074(2) .089(2) .0000(19) -.0295(19) .0091(18) Cl14 .091(3) .112(3) .122(3) -.010(2) -.034(2) -.029(2) C104 .078(11) .276(19) .064(8) .007(12) -.016(8) -.055(11) Cl15 .106(3) .171(4) .154(4) -.001(3) -.013(3) -.044(3) Cl16 .195(5) .484(7) .265(5) .099(6) -.107(4) -.252(5) 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 N1 C13 . 1.498(9) no N1 C9 . 1.513(8) no N1 C1 . 1.528(9) no N1 C5 . 1.535(9) no C1 C2 . 1.498(9) no C2 C3 . 1.537(9) no C3 C4 . 1.534(10) no C5 C6 . 1.494(10) no C6 C7 . 1.508(11) no C7 C8 . 1.504(10) no C9 C10 . 1.548(11) no C10 C11 . 1.479(11) no C11 C12 . 1.385(13) no C13 C14 . 1.506(10) no C14 C15 . 1.531(10) no C15 C16 . 1.509(11) no N2 C25 . 1.503(8) no N2 C29 . 1.518(9) no N2 C17 . 1.540(8) no N2 C21 . 1.531(9) no C17 C18 . 1.505(10) no C18 C19 . 1.544(10) no C19 C20 . 1.502(10) no C21 C22 . 1.519(10) no C22 C23 . 1.533(10) no C23 C24 . 1.519(11) no C25 C26 . 1.537(9) no C26 C27 . 1.519(9) no C27 C28 . 1.471(10) no C29 C30 . 1.518(10) no C30 C31 . 1.523(11) no C31 C32 . 1.496(11) no N3 C41 . 1.496(9) no N3 C45 . 1.514(8) no N3 C33 . 1.532(9) no N3 C37 . 1.536(8) no C33 C34 . 1.510(10) no C34 C35 . 1.535(10) no C35 C36 . 1.481(10) no C37 C38 . 1.513(9) no C38 C39 . 1.534(9) no C39 C40 . 1.516(10) no C41 C42 . 1.537(9) no C42 C43 . 1.500(10) no C43 C44 . 1.497(10) no C45 C46 . 1.464(10) no C46 C47 . 1.589(12) no C47 C48 . 1.409(14) no N4 C57 . 1.506(8) no N4 C53 . 1.516(8) no N4 C61 . 1.532(9) no N4 C49 . 1.543(8) no C49 C50 . 1.514(10) no C50 C51 . 1.539(10) no C51 C52 . 1.498(11) no C53 C54 . 1.507(10) no C54 C55 . 1.521(10) no C55 C56 . 1.494(10) no C57 C58 . 1.516(9) no C58 C59 . 1.520(10) no C59 C60 . 1.456(11) no C61 C62 . 1.492(10) no C62 C63 . 1.539(11) no C63 C64 . 1.443(12) no N5 C77 . 1.518(9) no N5 C73 . 1.507(9) no N5 C69 . 1.529(8) no N5 C65 . 1.533(8) no C65 C66 . 1.525(10) no C66 C67 . 1.530(11) no C67 C68 . 1.448(13) no C69 C70 . 1.499(9) no C70 C71 . 1.516(10) no C71 C72 . 1.508(10) no C73 C74 . 1.545(10) no C74 C75 . 1.514(11) no C75 C76 . 1.444(11) no C77 C78 . 1.512(10) no C78 C79 . 1.527(10) no C79 C80 . 1.504(11) no N6 C93 . 1.521(9) no N6 C89 . 1.523(8) no N6 C85 . 1.541(9) no N6 C81 . 1.545(9) no C81 C82 . 1.526(9) no C82 C83 . 1.533(11) no C83 C84 . 1.480(11) no C85 C86 . 1.523(10) no C86 C87 . 1.527(10) no C87 C88 . 1.508(11) no C89 C90 . 1.525(11) no C90 C91 . 1.495(12) no C91 C92 . 1.332(14) no C93 C94 . 1.511(11) no C94 C95 . 1.557(12) no C95 C96 . 1.538(13) no P1 O1 . 1.498(5) no P1 O3 . 1.514(5) no P1 O2 . 1.551(6) no P1 O4 . 1.546(5) no P2 O5 . 1.493(6) no P2 O6 . 1.511(6) no P2 O7 . 1.543(5) no P2 O8 . 1.563(5) no P3 O10 . 1.501(5) no P3 O12 . 1.514(5) no P3 O11 . 1.549(5) no P3 O9 . 1.563(6) no P4 O15 . 1.503(5) no P4 O13 . 1.510(5) no P4 O16 . 1.547(5) no P4 O14 . 1.575(5) no P5 O18 . 1.478(7) no P5 O19 . 1.524(6) no P5 O20 . 1.519(7) no P5 O17 . 1.546(6) no P6 O21 . 1.490(6) no P6 O24 . 1.499(7) no P6 O22 . 1.510(7) no P6 O23 . 1.540(8) no C97 Cl1 . 1.711(7) no C97 Cl2 . 1.734(8) no C98 Cl3 . 1.742(9) no C98 Cl4 . 1.747(8) no C99 Cl5 . 1.726(10) no C99 Cl6 . 1.765(11) no C100 Cl7 . 1.672(10) no C100 Cl8 . 1.739(9) no C101 Cl9 . 1.729(9) no C101 Cl10 . 1.779(9) no C102 Cl11 . 1.752(9) no C102 Cl12 . 1.762(9) no C103 Cl13 . 1.738(9) no C103 Cl14 . 1.764(9) no C104 Cl15 . 1.745(11) no C104 Cl16 . 1.767(11) no