data_2012335 _journal_name_full 'Acta Crystallographica, Section C' _journal_year 2001 _journal_volume 57 _journal_page_first 1256 _journal_page_last 1258 _publ_section_title ; Aqua[N-(6-carboxylato-\kO-pyridine-2-carbonyl-\kN)-L-histidinato- \k^2^N,N']copper(II) ; loop_ _publ_author_name 'Kato, Takayuki' 'Sugimoto, Kunihisa' 'Yamasaki, Mikio' _chemical_formula_moiety 'C13 H12 Cu N4 O6' _chemical_formula_sum 'C13 H12 Cu N4 O6' _chemical_formula_iupac '[Cu H2 O (C13 H10 N4 O5)]' _chemical_formula_weight 383.81 _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21' loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,1/2+y,-z _cell_length_a 15.9830(10) _cell_length_b 6.5095(4) _cell_length_c 29.0680(10) _cell_angle_alpha 90 _cell_angle_beta 102.2801(5) _cell_angle_gamma 90 _cell_volume 2955.0(3) _cell_formula_units_Z 8 _cell_measurement_temperature 123.0(10) _exptl_crystal_density_diffrn 1.725 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 Cu1 .43081(2) .06196(9) .092860(10) .01431(9) Uani d . 1.00 . . Cu Cu2 .34920(2) .30055(7) .402520(10) .01451(8) Uani d . 1.00 . . Cu Cu3 .15413(2) .30124(8) .597840(10) .01438(8) Uani d . 1.00 . . Cu Cu4 .05818(2) -.02717(9) .912370(10) .01572(9) Uani d . 1.00 . . Cu O1 .40330(10) .0706(4) .02019(7) .0171(5) Uani d . 1.00 . . O O2 .46940(10) .0818(4) -.04060(8) .0189(5) Uani d . 1.00 . . O O3 .63350(10) -.0404(4) .20011(8) .0235(6) Uani d . 1.00 . . O O4 .4446(2) -.2760(4) .25307(9) .0313(7) Uani d . 1.00 . . O O5 .4513(2) -.3827(4) .18127(9) .0364(8) Uani d . 1.00 . . O O6 .42290(10) .4218(3) .09466(8) .0172(6) Uani d . 1.00 . . O O7 .39010(10) .3174(4) .47506(7) .0176(5) Uani d . 1.00 . . O O8 .51160(10) .3157(4) .53063(7) .0194(6) Uani d . 1.00 . . O O9 .44630(10) .3606(3) .28488(8) .0195(6) Uani d . 1.00 . . O O10 .1985(2) .6975(4) .26435(9) .0323(7) Uani d . 1.00 . . O O11 .2932(2) .7406(4) .33030(10) .0394(8) Uani d . 1.00 . . O O12 .34230(10) -.0487(4) .41197(8) .0195(5) Uani d . 1.00 . . O O13 .11350(10) .3248(4) .52531(7) .0178(5) Uani d . 1.00 . . O O14 -.00770(10) .3302(4) .46963(7) .0196(6) Uani d . 1.00 . . O O15 .05830(10) .3989(3) .71444(8) .0209(6) Uani d . 1.00 . . O O16 .3093(2) .7021(4) .73136(9) .0311(7) Uani d . 1.00 . . O O17 .2092(2) .7383(4) .66695(9) .0383(8) Uani d . 1.00 . . O O18 .15570(10) -.0448(4) .58705(8) .0206(5) Uani d . 1.00 . . O O19 .08580(10) -.0456(4) .98501(7) .0175(5) Uani d . 1.00 . . O O20 .02070(10) -.0895(4) 1.04550(8) .0195(6) Uani d . 1.00 . . O O21 -.14650(10) -.0556(4) .80300(8) .0262(6) Uani d . 1.00 . . O O22 .0509(2) -.2372(4) .74557(8) .0320(7) Uani d . 1.00 . . O O23 .0520(2) -.3737(4) .81520(10) .0500(10) Uani d . 1.00 . . O O24 .08810(10) -.3772(4) .90989(8) .0191(6) Uani d . 1.00 . . O N1 .5442(2) .0548(5) .08090(10) .0155(6) Uani d . 1.00 . . N N2 .4953(2) .0167(4) .15800(10) .0176(8) Uani d . 1.00 . . N N4 .3195(2) .0083(4) .10590(10) .0162(7) Uani d . 1.00 . . N N3 .1837(2) -.0598(5) .10103(9) .0174(7) Uani d . 1.00 . . N N5 .47080(10) .3140(4) .40762(9) .0144(6) Uani d . 1.00 . . N N6 .3517(2) .3447(4) .33558(9) .0176(7) Uani d . 1.00 . . N N7 .0961(2) .3483(4) .40633(9) .0166(7) Uani d . 1.00 . . N N8 .22680(10) .3245(4) .39420(9) .0159(6) Uani d . 1.00 . . N N9 .03280(10) .3274(4) .59242(9) .0142(6) Uani d . 1.00 . . N N10 .1522(2) .3454(4) .66480(9) .0173(7) Uani d . 1.00 . . N N11 .40780(10) .3284(4) .59412(9) .0165(7) Uani d . 1.00 . . N N12 .27710(10) .3152(4) .60622(8) .0154(6) Uani d . 1.00 . . N N13 -.0549(2) -.0535(5) .92409(9) .0167(7) Uani d . 1.00 . . N N14 -.0079(2) -.0076(4) .84610(10) .0188(7) Uani d . 1.00 . . N N15 .3050(2) .0587(5) .90320(10) .0181(6) Uani d . 1.00 . . N N16 .1663(2) .0518(5) .89890(10) .0181(7) Uani d . 1.00 . . N C1 .4690(2) .0756(5) .00210(10) .0143(7) Uani d . 1.00 . . C C2 .5548(2) .0729(6) .03740(10) .0153(7) Uani d . 1.00 . . C C3 .6362(2) .0811(5) .02800(10) .0168(8) Uani d . 1.00 . . C C4 .7058(2) .0702(6) .06640(10) .0191(8) Uani d . 1.00 . . C C5 .6926(2) .0459(6) .11200(10) .0185(8) Uani d . 1.00 . . C C6 .6092(2) .0377(5) .11830(10) .0159(8) Uani d . 1.00 . . C C7 .5797(2) .0024(4) .16360(10) .0171(8) Uani d . 1.00 . . C C8 .4586(2) -.0176(5) .19890(10) .0172(7) Uani d . 1.00 . . C C9 .4518(2) -.2471(5) .20960(10) .0199(8) Uani d . 1.00 . . C C10 .3698(2) .0862(5) .19280(10) .0176(7) Uani d . 1.00 . . C C11 .3037(2) .0164(4) .15100(10) .0140(8) Uani d . 1.00 . . C C12 .2191(2) -.0270(6) .14820(10) .0186(7) Uani d . 1.00 . . C C13 .2462(2) -.0384(6) .07700(10) .0157(7) Uani d . 1.00 . . C C14 .4716(2) .3151(5) .48860(10) .0150(7) Uani d . 1.00 . . C C15 .5219(2) .3148(5) .45030(10) .0146(7) Uani d . 1.00 . . C C16 .6100(2) .3206(5) .45460(10) .0168(7) Uani d . 1.00 . . C C17 .6423(2) .3235(5) .41370(10) .0190(8) Uani d . 1.00 . . C C18 .5868(2) .3225(5) .36940(10) .0175(8) Uani d . 1.00 . . C C19 .4998(2) .3188(5) .36790(10) .0156(7) Uani d . 1.00 . . C C20 .4277(2) .3407(4) .32460(10) .0152(8) Uani d . 1.00 . . C C21 .2768(2) .3953(5) .29870(10) .0154(8) Uani d . 1.00 . . C C22 .2586(2) .6270(6) .29940(10) .0234(9) Uani d . 1.00 . . C C23 .1988(2) .2713(5) .30610(10) .0181(8) Uani d . 1.00 . . C C24 .1699(2) .3152(5) .35090(10) .0152(7) Uani d . 1.00 . . C C25 .0889(2) .3326(5) .35840(10) .0169(8) Uani d . 1.00 . . C C26 .1800(2) .3434(4) .42650(10) .0161(8) Uani d . 1.00 . . C C27 .0322(2) .3269(5) .51140(10) .0147(7) Uani d . 1.00 . . C C28 -.0185(2) .3290(5) .55000(10) .0145(7) Uani d . 1.00 . . C C29 -.1064(2) .3381(4) .54540(10) .0168(8) Uani d . 1.00 . . C C30 -.1389(2) .3434(4) .58650(10) .0191(8) Uani d . 1.00 . . C C31 -.0834(2) .3429(5) .63070(10) .0186(8) Uani d . 1.00 . . C C32 .0039(2) .3373(4) .63230(10) .0155(8) Uani d . 1.00 . . C C33 .0759(2) .3607(4) .67530(10) .0165(8) Uani d . 1.00 . . C C34 .2273(2) .3986(5) .70090(10) .0166(8) Uani d . 1.00 . . C C35 .2468(2) .6271(5) .69840(10) .0215(9) Uani d . 1.00 . . C C36 .3044(2) .2674(5) .69460(10) .0170(8) Uani d . 1.00 . . C C37 .3339(2) .3040(5) .64960(10) .0150(7) Uani d . 1.00 . . C C38 .4150(2) .3153(5) .64220(10) .0162(7) Uani d . 1.00 . . C C39 .3239(2) .3279(5) .57390(10) .0155(7) Uani d . 1.00 . . C C40 .0206(2) -.0665(5) 1.00300(10) .0168(8) Uani d . 1.00 . . C C41 -.0653(2) -.0651(5) .96760(10) .0156(8) Uani d . 1.00 . . C C42 -.1466(2) -.0767(5) .97720(10) .0211(9) Uani d . 1.00 . . C C43 -.2164(2) -.0683(5) .93890(10) .0216(9) Uani d . 1.00 . . C C44 -.2039(2) -.0531(6) .89290(10) .0207(8) Uani d . 1.00 . . C C45 -.1207(2) -.0475(5) .88660(10) .0168(8) Uani d . 1.00 . . C C46 -.0920(2) -.0363(5) .84050(10) .0192(8) Uani d . 1.00 . . C C47 .0286(2) -.0077(5) .80450(10) .0199(8) Uani d . 1.00 . . C C48 .0445(2) -.2253(5) .78930(10) .0206(8) Uani d . 1.00 . . C C49 .1105(2) .1236(5) .81180(10) .0221(8) Uani d . 1.00 . . C C50 .1806(2) .0744(6) .85360(10) .0177(7) Uani d . 1.00 . . C C51 .2669(2) .0772(6) .85640(10) .0213(8) Uani d . 1.00 . . C C52 .2434(2) .0425(5) .92790(10) .0180(8) Uani d . 1.00 . . C H1 .6444 .0926 -.0034 .020 Uiso c . 1.00 . . H H2 .7625 .0799 .0614 .024 Uiso c . 1.00 . . H H3 .7398 .0359 .1381 .021 Uiso c . 1.00 . . H H4 .4956 .0437 .2252 .020 Uiso c . 1.00 . . H H5 .3484 .0590 .2203 .021 Uiso c . 1.00 . . H H6 .3773 .2301 .1899 .021 Uiso c . 1.00 . . H H7 .1904 -.0338 .1737 .023 Uiso c . 1.00 . . H H8 .1255 -.0916 .08791 .021 Uiso c . 1.00 . . H H9 .2387 -.0544 .0439 .019 Uiso c . 1.00 . . H H10 .6474 .3221 .4848 .020 Uiso c . 1.00 . . H H11 .7025 .3265 .4159 .024 Uiso c . 1.00 . . H H12 .6082 .3241 .3413 .022 Uiso c . 1.00 . . H H13 .2884 .3602 .2690 .018 Uiso c . 1.00 . . H H14 .1524 .2999 .2806 .021 Uiso c . 1.00 . . H H15 .2130 .1295 .3059 .021 Uiso c . 1.00 . . H H16 .0373 .3335 .3351 .020 Uiso c . 1.00 . . H H17 .0501 .3604 .42217 .020 Uiso c . 1.00 . . H H18 .2025 .3525 .4594 .019 Uiso c . 1.00 . . H H19 -.1436 .3407 .5152 .020 Uiso c . 1.00 . . H H20 -.1991 .3474 .5844 .023 Uiso c . 1.00 . . H H21 -.1048 .3464 .6588 .024 Uiso c . 1.00 . . H H22 .2156 .3694 .7309 .020 Uiso c . 1.00 . . H H23 .3510 .2965 .7200 .020 Uiso c . 1.00 . . H H24 .2892 .1267 .6955 .020 Uiso c . 1.00 . . H H25 .4666 .3142 .6655 .019 Uiso c . 1.00 . . H H26 .4539 .3365 .57825 .020 Uiso c . 1.00 . . H H27 .3013 .3356 .5410 .019 Uiso c . 1.00 . . H H28 -.1544 -.0892 1.0086 .024 Uiso c . 1.00 . . H H29 -.2730 -.0738 .9442 .026 Uiso c . 1.00 . . H H30 -.2511 -.0459 .8668 .023 Uiso c . 1.00 . . H H31 -.0124 .0531 .7798 .023 Uiso c . 1.00 . . H H32 .1337 .1083 .7845 .026 Uiso c . 1.00 . . H H33 .0943 .2627 .8146 .026 Uiso c . 1.00 . . H H34 .2952 .0888 .8309 .026 Uiso c . 1.00 . . H H35 .3649 .0577 .9160 .022 Uiso c . 1.00 . . H H36 .2530 .0272 .9611 .021 Uiso c . 1.00 . . H 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 Cu1 .0096(2) .0199(2) .0130(2) -.0002(2) .00150(10) .0014(2) Cu2 .0093(2) .0225(2) .0117(2) .00010(10) .00220(10) .00090(10) Cu3 .0090(2) .0226(2) .0116(2) .00010(10) .00220(10) -.00140(10) Cu4 .0119(2) .0206(2) .0136(2) .0015(2) .00040(10) -.0011(2) O1 .0130(10) .0250(10) .0140(10) .0010(10) .0046(8) .0010(10) O2 .0180(10) .0230(10) .0170(10) .0020(10) .0054(9) -.0010(10) O3 .0180(10) .0320(10) .0180(10) .0040(10) -.0029(9) .0010(10) O4 .053(2) .0260(10) .0170(10) -.0030(10) .0130(10) .0020(10) O5 .068(2) .0220(10) .0210(10) -.0060(10) .0140(10) -.0020(10) O6 .0150(10) .0170(10) .0210(10) -.0001(8) .0051(9) -.0001(9) O7 .0090(9) .0290(10) .0150(10) -.0017(9) .0021(8) -.0020(10) O8 .0140(10) .0280(10) .0150(10) -.0030(10) .0014(8) -.0020(10) O9 .0230(10) .0210(10) .0160(10) -.0013(8) .0079(9) .0008(8) O10 .038(2) .0230(10) .0300(10) .0060(10) -.0060(10) .0020(10) O11 .055(2) .028(2) .0280(10) -.0040(10) -.0050(10) -.0080(10) O12 .0150(10) .0220(10) .0200(10) .0002(9) .0007(9) -.0010(10) O13 .0100(10) .0290(10) .0140(10) .0006(9) .0021(8) .0001(9) O14 .0120(10) .0300(10) .0150(10) .0030(9) -.0001(9) .0014(9) O15 .0230(10) .0250(10) .0170(10) .0027(9) .0090(9) -.0010(9) O16 .0360(10) .0210(10) .0310(10) -.0070(10) -.0050(10) -.0020(10) O17 .051(2) .0290(10) .0280(10) .0040(10) -.0070(10) .0080(10) O18 .0160(10) .0230(10) .0210(10) .0010(10) .0000(9) .0000(10) O19 .0120(10) .0250(10) .0160(10) -.0020(10) .0034(8) -.0030(10) O20 .0130(10) .0300(10) .0160(10) .0017(9) .0020(9) -.0023(9) O21 .0240(10) .0330(10) .0170(10) -.0010(10) -.0050(9) -.0020(10) O22 .053(2) .0290(10) .0170(10) .0040(10) .0120(10) -.0010(10) O23 .109(3) .0220(10) .0240(10) .018(2) .024(2) .0030(10) O24 .0150(10) .0230(10) .0180(10) .0011(9) .0019(9) .0021(9) N1 .0160(10) .0130(10) .0170(10) -.0020(10) .0030(10) .0000(10) N2 .0160(10) .023(2) .0120(10) -.0006(9) -.0010(10) .0020(9) N4 .0140(10) .018(2) .0160(10) .0014(9) .0020(10) -.0013(9) N3 .0140(10) .019(2) .0200(10) -.0030(10) .0040(10) -.0010(10) N5 .0150(10) .0130(10) .0160(10) -.0020(10) .0044(9) .0010(10) N6 .0150(10) .026(2) .0120(10) .0020(10) .0030(10) .0020(10) N7 .0120(10) .018(2) .0190(10) .0015(9) .0030(10) .0010(10) N8 .0150(10) .0190(10) .0130(10) .0020(10) .0030(10) .0010(10) N9 .0130(10) .0140(10) .0160(10) .0010(10) .0050(10) -.0010(10) N10 .0130(10) .028(2) .0120(10) .0000(10) .0030(10) -.0030(10) N11 .0110(10) .0200(10) .0180(10) .0000(10) .0030(10) .0000(10) N12 .0130(10) .0190(10) .0140(10) -.0010(10) .0030(10) -.0010(10) N13 .0150(10) .0150(10) .0180(10) .0020(10) -.0010(10) -.0070(10) N14 .0230(10) .021(2) .0110(10) .0030(10) .0000(10) -.0010(10) N15 .0180(10) .0170(10) .0200(10) -.0020(10) .0060(10) .0020(10) N16 .0190(10) .0160(10) .0180(10) .0020(10) .0010(10) .0010(10) C1 .0140(10) .0110(10) .0190(10) .0020(10) .0040(10) .0000(10) C2 .0160(10) .0120(10) .018(2) -.0010(10) .0030(10) -.0030(10) C3 .0150(10) .013(2) .023(2) .0010(10) .0070(10) -.0020(10) C4 .0120(10) .0150(10) .032(2) .0010(10) .0090(10) -.004(2) C5 .0130(10) .014(2) .027(2) .0010(10) -.0010(10) -.0030(10) C6 .0150(10) .010(2) .022(2) .0010(10) .0000(10) -.0010(10) C7 .0160(10) .016(2) .017(2) .0010(10) -.0010(10) -.0010(10) C8 .0160(10) .020(2) .014(2) -.0010(10) .0010(10) -.0010(10) C9 .019(2) .026(2) .0140(10) -.0010(10) .0020(10) .0010(10) C10 .0190(10) .018(2) .0160(10) .0000(10) .0030(10) .0010(10) C11 .0150(10) .012(2) .016(2) .0010(10) .0030(10) .0010(10) C12 .0190(10) .0190(10) .019(2) .0020(10) .0060(10) .0020(10) C13 .0130(10) .0190(10) .0160(10) .0010(10) .0040(10) .0010(10) C14 .0120(10) .0170(10) .0160(10) -.0010(10) .0030(10) -.0010(10) C15 .0130(10) .0130(10) .0180(10) -.0020(10) .0030(10) .0000(10) C16 .0120(10) .015(2) .023(2) -.0010(10) .0010(10) .0010(10) C17 .0130(10) .017(2) .029(2) -.0020(10) .0080(10) -.0020(10) C18 .020(2) .013(2) .022(2) .0000(10) .0110(10) .0010(10) C19 .0170(10) .0140(10) .0170(10) .0010(10) .0070(10) .0030(10) C20 .0170(10) .011(2) .018(2) .0000(10) .0050(10) .0010(10) C21 .0150(10) .020(2) .0110(10) .0010(10) .0000(10) -.0010(10) C22 .026(2) .024(2) .017(2) .0000(10) -.0010(10) -.0010(10) C23 .0180(10) .018(2) .017(2) .0010(10) .0020(10) -.0010(10) C24 .0130(10) .0160(10) .0160(10) .0020(10) .0010(10) .0020(10) C25 .0130(10) .017(2) .019(2) .0020(10) .0000(10) .0000(10) C26 .0100(10) .017(2) .020(2) .0030(10) .0020(10) .0000(10) C27 .0100(10) .017(2) .017(2) .0020(10) .0030(10) .0010(10) C28 .0130(10) .012(2) .018(2) .0020(10) .0030(10) -.0010(10) C29 .0120(10) .016(2) .021(2) .0010(10) .0020(10) .0000(10) C30 .0120(10) .019(2) .028(2) .0020(10) .0080(10) .0010(10) C31 .018(2) .017(2) .024(2) .0000(10) .0110(10) -.0020(10) C32 .0150(10) .015(2) .018(2) .0010(10) .0070(10) -.0010(10) C33 .020(2) .015(2) .016(2) .0020(10) .0060(10) .0000(10) C34 .0180(10) .019(2) .013(2) -.0010(10) .0030(10) .0000(10) C35 .025(2) .021(2) .019(2) .0010(10) .0040(10) -.0010(10) C36 .0180(10) .018(2) .0140(10) .0010(10) .0000(10) .0010(10) C37 .0130(10) .0140(10) .0160(10) -.0010(10) .0000(10) -.0020(10) C38 .0140(10) .015(2) .019(2) .0000(10) .0020(10) .0000(10) C39 .0110(10) .019(2) .0170(10) -.0040(10) .0040(10) -.0010(10) C40 .0120(10) .017(2) .021(2) .0000(10) .0010(10) -.0050(10) C41 .0130(10) .015(2) .018(2) .0020(10) .0010(10) -.0040(10) C42 .0150(10) .023(2) .023(2) -.0020(10) .0010(10) -.0050(10) C43 .0110(10) .023(2) .030(2) -.0020(10) .0030(10) -.0090(10) C44 .0140(10) .014(2) .030(2) .0020(10) -.0050(10) -.0070(10) C45 .0170(10) .011(2) .020(2) .0000(10) -.0020(10) -.0030(10) C46 .021(2) .0140(10) .019(2) .0040(10) -.0040(10) -.0020(10) C47 .021(2) .020(2) .017(2) .0060(10) .0010(10) -.0010(10) C48 .024(2) .022(2) .0160(10) .0000(10) .0020(10) -.0010(10) C49 .027(2) .022(2) .017(2) .0020(10) .0030(10) .0040(10) C50 .022(2) .0140(10) .016(2) -.0020(10) .0040(10) -.0010(10) C51 .025(2) .020(2) .020(2) -.0040(10) .0080(10) .000(2) C52 .017(2) .016(2) .020(2) -.0010(10) .0010(10) .0000(10) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Cu1 O1 . . 2.065(2) yes Cu1 O6 . . 2.347(2) yes Cu1 N1 . . 1.917(3) yes Cu1 N2 . . 1.976(3) yes Cu1 N4 . . 1.928(3) yes Cu2 O7 . . 2.073(2) yes Cu2 O12 . . 2.296(2) yes Cu2 N5 . . 1.920(2) yes Cu2 N6 . . 1.975(3) yes Cu2 N8 . . 1.926(2) yes Cu3 O13 . . 2.076(2) yes Cu3 O18 . . 2.275(3) yes Cu3 N9 . . 1.920(2) yes Cu3 N10 . . 1.974(3) yes Cu3 N12 . . 1.930(2) yes Cu4 O19 . . 2.067(2) yes Cu4 O24 . . 2.333(2) yes Cu4 N13 . . 1.917(3) yes Cu4 N14 . . 1.993(3) yes Cu4 N16 . . 1.922(3) yes O1 C1 . . 1.272(3) no O2 C1 . . 1.243(4) no O3 C7 . . 1.248(4) no O4 C9 . . 1.306(4) no O5 C9 . . 1.206(4) no O7 C14 . . 1.278(3) no O8 C14 . . 1.252(3) no O9 C20 . . 1.259(4) no O10 C22 . . 1.324(4) no O11 C22 . . 1.205(4) no O13 C27 . . 1.276(3) no O14 C27 . . 1.247(4) no O15 C33 . . 1.253(4) no O16 C35 . . 1.321(4) no O17 C35 . . 1.220(4) no O19 C40 . . 1.269(4) no O20 C40 . . 1.245(4) no O21 C46 . . 1.249(4) no O22 C48 . . 1.299(4) no O23 C48 . . 1.215(4) no N1 C2 . . 1.314(4) no N1 C6 . . 1.341(4) no N2 C7 . . 1.326(4) no N2 C8 . . 1.450(4) no N4 C11 . . 1.387(4) no N4 C13 . . 1.323(4) no N3 C12 . . 1.385(4) no N3 C13 . . 1.342(4) no N3 H8 . . .95 no N5 C15 . . 1.331(4) no N5 C19 . . 1.332(4) no N6 C20 . . 1.321(4) no N6 C21 . . 1.464(4) no N7 C25 . . 1.376(4) no N7 C26 . . 1.344(4) no N7 H17 . . .95 no N8 C24 . . 1.389(4) no N8 C26 . . 1.326(4) no N9 C28 . . 1.327(4) no N9 C32 . . 1.337(4) no N10 C33 . . 1.322(4) no N10 C34 . . 1.458(4) no N11 C38 . . 1.380(4) no N11 C39 . . 1.346(4) no N11 H26 . . .95 no N12 C37 . . 1.391(3) no N12 C39 . . 1.321(4) no N13 C41 . . 1.312(4) no N13 C45 . . 1.345(4) no N14 C46 . . 1.333(4) no N14 C47 . . 1.450(4) no N15 C51 . . 1.371(4) no N15 C52 . . 1.341(4) no N15 H35 . . .95 no N16 C50 . . 1.392(4) no N16 C52 . . 1.338(4) no C1 C2 . . 1.528(4) no C2 C3 . . 1.388(4) no C3 C4 . . 1.401(4) no C3 H1 . . .95 no C4 C5 . . 1.395(5) no C4 H2 . . .95 no C5 C6 . . 1.384(4) no C5 H3 . . .95 no C6 C7 . . 1.508(5) no C8 C9 . . 1.535(5) no C8 C10 . . 1.549(4) no C8 H4 . . .95 no C10 C11 . . 1.500(4) no C10 H5 . . .95 no C10 H6 . . .95 no C11 C12 . . 1.368(4) no C12 H7 . . .95 no C13 H9 . . .95 no C14 C15 . . 1.507(4) no C15 C16 . . 1.386(4) no C16 C17 . . 1.396(4) no C16 H10 . . .95 no C17 C18 . . 1.399(4) no C17 H11 . . .95 no C18 C19 . . 1.382(4) no C18 H12 . . .95 no C19 C20 . . 1.521(4) no C21 C22 . . 1.537(5) no C21 C23 . . 1.538(4) no C21 H13 . . .95 no C23 C24 . . 1.499(4) no C23 H14 . . .95 no C23 H15 . . .95 no C24 C25 . . 1.362(4) no C25 H16 . . .95 no C26 H18 . . .95 no C27 C28 . . 1.517(4) no C28 C29 . . 1.384(4) no C29 C30 . . 1.403(4) no C29 H19 . . .95 no C30 C31 . . 1.397(4) no C30 H20 . . .95 no C31 C32 . . 1.387(4) no C31 H21 . . .95 no C32 C33 . . 1.517(4) no C34 C35 . . 1.525(5) no C34 C36 . . 1.543(4) no C34 H22 . . .95 no C36 C37 . . 1.500(4) no C36 H23 . . .95 no C36 H24 . . .95 no C37 C38 . . 1.360(4) no C38 H25 . . .95 no C39 H27 . . .95 no C40 C41 . . 1.530(4) no C41 C42 . . 1.388(4) no C42 C43 . . 1.401(4) no C42 H28 . . .95 no C43 C44 . . 1.398(5) no C43 H29 . . .95 no C44 C45 . . 1.380(4) no C44 H30 . . .95 no C45 C46 . . 1.506(4) no C47 C48 . . 1.521(4) no C47 C49 . . 1.540(5) no C47 H31 . . .95 no C49 C50 . . 1.501(4) no C49 H32 . . .95 no C49 H33 . . .95 no C50 C51 . . 1.365(4) no C51 H34 . . .95 no C52 H36 . . .95 no