#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/11/4021167.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_4021167
loop_
_publ_author_name
'Murray V. Baker'
'Mark J. Bosnich'
'David H. Brown'
'Lindsay T. Byrne'
'Valerie J. Hesler'
'Brian W. Skelton'
'Allan H. White'
'Charlotte C. Williams'
_publ_section_title
;
 Azolium-Linked Cyclophanes: A Comprehensive Examination
 of Conformations by ¹H-NMR Spectroscopy and Structural Studies
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              7640
_journal_page_last               7652
_journal_paper_doi               10.1021/jo049097o
_journal_volume                  69
_journal_year                    2004
_chemical_formula_moiety         'C30 H38 N4, 2Br, 1.5(C H4 O), H2 O'
_chemical_formula_sum            'C31.5 H46 Br2 N4 O2.5'
_chemical_formula_weight         680.55
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00000
_cell_angle_beta                 101.0660(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            8
_cell_length_a                   18.6610(10)
_cell_length_b                   23.0190(10)
_cell_length_c                   15.0869(8)
_cell_measurement_temperature    150(2)
_cell_volume                     6360.2(6)
_exptl_crystal_density_diffrn    1.421
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4021167
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,1/2-z
-x,-y,-z
+x,1/2-y,1/2+z
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_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 .30012(2) .326015(15) .33624(2) .02493(16) Uani ? ? 1.00000 ? ?
Br2 -.17427(2) .330013(16) .19922(2) .02854(17) Uani ? ? 1.00000 ? ?
Br3 .56761(2) .22923(2) .29884(3) .0400(2) Uani ? ? 1.00000 ? ?
Br4 .06923(11) .18812(8) .26406(18) .0527(10) Uani ? ? .633(11) ? ?
Br4' .0677(2) .2003(3) .2727(2) .083(2) Uani ? ? .367(11) ? ?
C11 .4167(2) .18322(15) .4122(2) .0244(17) Uani ? ? 1.00000 ? ?
C111 .3881(2) .12434(14) .3783(2) .0235(16) Uani ? ? 1.00000 ? ?
C112 .3126(2) .11601(15) .3473(2) .0247(17) Uani ? ? 1.00000 ? ?
C113 .2860(2) .06257(16) .3104(2) .0281(18) Uani ? ? 1.00000 ? ?
C1131 .2058(2) .05328(17) .2757(3) .036(2) Uani ? ? 1.00000 ? ?
C114 .3363(2) .01771(15) .3028(2) .032(2) Uani ? ? 1.00000 ? ?
C1141 .3080(3) -.03808(18) .2549(3) .047(2) Uani ? ? 1.00000 ? ?
C115 .4105(2) .02513(16) .3376(2) .0312(19) Uani ? ? 1.00000 ? ?
C1151 .4636(3) -.0243(2) .3333(3) .054(3) Uani ? ? 1.00000 ? ?
C116 .4369(2) .07839(15) .3754(2) .0285(18) Uani ? ? 1.00000 ? ?
C1161 .5182(2) .08566(18) .4102(3) .040(2) Uani ? ? 1.00000 ? ?
C12 .36612(18) .28340(15) .6837(2) .0224(16) Uani ? ? 1.00000 ? ?
N121 .41043(14) .19353(12) .50717(17) .0203(13) Uani ? ? 1.00000 ? ?
C122 .39110(17) .24385(14) .5379(2) .0195(15) Uani ? ? 1.00000 ? ?
N123 .38956(14) .23834(11) .62527(16) .0179(12) Uani ? ? 1.00000 ? ?
C124 .4106(2) .18296(15) .6519(2) .0269(17) Uani ? ? 1.00000 ? ?
C125 .4232(2) .15462(15) .5779(2) .0280(17) Uani ? ? 1.00000 ? ?
C13 .20816(18) .26561(15) .6222(2) .0241(16) Uani ? ? 1.00000 ? ?
C131 .24411(18) .32124(14) .6007(2) .0204(15) Uani ? ? 1.00000 ? ?
C132 .31968(18) .32958(15) .6290(2) .0204(15) Uani ? ? 1.00000 ? ?
C133 .35293(18) .38004(15) .6052(2) .0227(16) Uani ? ? 1.00000 ? ?
C1331 .4350(2) .38846(18) .6309(3) .035(2) Uani ? ? 1.00000 ? ?
C134 .3103(2) .42287(15) .5545(2) .0268(17) Uani ? ? 1.00000 ? ?
C1341 .3471(2) .47663(18) .5269(3) .045(2) Uani ? ? 1.00000 ? ?
C135 .2353(2) .41538(16) .5269(2) .0291(18) Uani ? ? 1.00000 ? ?
C1351 .1910(3) .4619(2) .4706(3) .057(3) Uani ? ? 1.00000 ? ?
C136 .20173(18) .36417(16) .5493(2) .0262(17) Uani ? ? 1.00000 ? ?
C1361 .1202(2) .3539(2) .5166(3) .045(2) Uani ? ? 1.00000 ? ?
C14 .25908(19) .16538(15) .3487(2) .0242(16) Uani ? ? 1.00000 ? ?
N141 .21630(14) .21881(12) .55642(17) .0193(13) Uani ? ? 1.00000 ? ?
C142 .22843(18) .22606(15) .4731(2) .0223(16) Uani ? ? 1.00000 ? ?
N143 .24018(14) .17426(12) .43926(17) .0202(12) Uani ? ? 1.00000 ? ?
C144 .2332(2) .13285(16) .5023(2) .033(2) Uani ? ? 1.00000 ? ?
C145 .2185(2) .16074(16) .5756(2) .034(2) Uani ? ? 1.00000 ? ?
C21 .87770(18) .33525(14) .7038(2) .0218(15) Uani ? ? 1.00000 ? ?
C211 .82508(18) .38392(14) .7108(2) .0197(15) Uani ? ? 1.00000 ? ?
C212 .74911(18) .37611(14) .6816(2) .0196(15) Uani ? ? 1.00000 ? ?
C213 .70025(18) .42024(15) .6919(2) .0231(16) Uani ? ? 1.00000 ? ?
C2131 .6185(2) .41246(17) .6603(3) .032(2) Uani ? ? 1.00000 ? ?
C214 .7270(2) .47292(15) .7332(2) .0241(16) Uani ? ? 1.00000 ? ?
C2141 .6743(2) .51929(17) .7520(3) .038(2) Uani ? ? 1.00000 ? ?
C215 .8023(2) .48187(15) .7578(2) .0250(17) Uani ? ? 1.00000 ? ?
C2151 .8307(2) .54021(17) .7945(3) .040(2) Uani ? ? 1.00000 ? ?
C216 .85183(18) .43747(14) .7477(2) .0218(16) Uani ? ? 1.00000 ? ?
C2161 .9324(2) .44781(16) .7795(3) .033(2) Uani ? ? 1.00000 ? ?
C22 .9270(2) .25310(17) .4176(2) .0300(18) Uani ? ? 1.00000 ? ?
N221 .89880(14) .33270(12) .61423(17) .0203(13) Uani ? ? 1.00000 ? ?
C222 .90575(18) .28353(15) .5712(2) .0221(16) Uani ? ? 1.00000 ? ?
N223 .92298(15) .29568(13) .49126(18) .0226(14) Uani ? ? 1.00000 ? ?
C224 .9297(2) .35518(17) .4857(2) .0296(19) Uani ? ? 1.00000 ? ?
C225 .9144(2) .37820(16) .5619(2) .0277(18) Uani ? ? 1.00000 ? ?
C23 .77077(18) .22660(15) .3658(2) .0212(15) Uani ? ? 1.00000 ? ?
C231 .82259(18) .18277(14) .4175(2) .0210(15) Uani ? ? 1.00000 ? ?
C232 .89781(19) .19490(16) .4398(2) .0249(16) Uani ? ? 1.00000 ? ?
C233 .9454(2) .15416(19) .4897(2) .034(2) Uani ? ? 1.00000 ? ?
C2331 1.0264(2) .1687(2) .5181(3) .054(3) Uani ? ? 1.00000 ? ?
C234 .9180(2) .10147(18) .5144(2) .038(2) Uani ? ? 1.00000 ? ?
C2341 .9691(3) .0589(2) .5713(3) .070(3) Uani ? ? 1.00000 ? ?
C235 .8437(2) .08948(16) .4916(2) .034(2) Uani ? ? 1.00000 ? ?
C2351 .8123(3) .0338(2) .5213(3) .057(3) Uani ? ? 1.00000 ? ?
C236 .7952(2) .13059(15) .4451(2) .0255(17) Uani ? ? 1.00000 ? ?
C2361 .7142(2) .11864(17) .4298(2) .035(2) Uani ? ? 1.00000 ? ?
C24 .71945(18) .31824(14) .6434(2) .0218(16) Uani ? ? 1.00000 ? ?
N241 .74796(14) .27048(12) .42664(17) .0185(12) Uani ? ? 1.00000 ? ?
C242 .74496(17) .26187(14) .5129(2) .0198(15) Uani ? ? 1.00000 ? ?
N243 .72482(14) .31118(11) .54719(17) .0186(12) Uani ? ? 1.00000 ? ?
C244 .7136(2) .35224(15) .4799(2) .0277(17) Uani ? ? 1.00000 ? ?
C245 .7283(2) .32677(16) .4047(2) .0282(17) Uani ? ? 1.00000 ? ?
O01 .56105(19) .25158(18) .5899(2) .069(2) Uani ? ? 1.00000 ? ?
C01 .6029(3) .1986(3) .5914(5) .093(4) Uani ? ? 1.00000 ? ?
O02 .5451(2) .37165(17) .3268(3) .078(3) Uani ? ? 1.00000 ? ?
C02 .5131(3) .3760(3) .4039(4) .078(4) Uani ? ? 1.00000 ? ?
O03 .0108(2) .4779(2) .3961(3) .100(3) Uani ? ? 1.00000 ? ?
C03 -.0572(3) .5015(3) .3667(5) .088(4) Uani ? ? 1.00000 ? ?
O04 .1164(2) .32446(18) .2546(3) .084(3) Uani ? ? 1.00000 ? ?
O05 -.0035(2) .3772(2) .2935(3) .090(3) Uani ? ? 1.00000 ? ?
H11a .38987 .21259 .37509 .03000 Uiso ? ? 1.00000 ? ?
H11b .46688 .18601 .40718 .03000 Uiso ? ? 1.00000 ? ?
H1131a .17823 .07759 .30783 .05300 Uiso ? ? 1.00000 ? ?
H1131b .19344 .01370 .28448 .05300 Uiso ? ? 1.00000 ? ?
H1131c .19360 .06207 .21284 .05300 Uiso ? ? 1.00000 ? ?
H1141a .30259 -.06698 .29817 .06900 Uiso ? ? 1.00000 ? ?
H1141b .34145 -.05135 .21919 .06900 Uiso ? ? 1.00000 ? ?
H1141c .26166 -.03112 .21630 .06900 Uiso ? ? 1.00000 ? ?
H1151a .50438 -.02197 .38281 .08300 Uiso ? ? 1.00000 ? ?
H1151b .48076 -.02380 .27850 .08300 Uiso ? ? 1.00000 ? ?
H1151c .43974 -.06098 .33811 .08300 Uiso ? ? 1.00000 ? ?
H1161a .52644 .11765 .45076 .05700 Uiso ? ? 1.00000 ? ?
H1161b .54203 .09339 .36041 .05700 Uiso ? ? 1.00000 ? ?
H1161c .53846 .05135 .44096 .05700 Uiso ? ? 1.00000 ? ?
H12a .40806 .30101 .71953 .02900 Uiso ? ? 1.00000 ? ?
H12b .33843 .26509 .72362 .02900 Uiso ? ? 1.00000 ? ?
H122 .38019 .27864 .50318 .02500 Uiso ? ? 1.00000 ? ?
H124 .41516 .16706 .71157 .03300 Uiso ? ? 1.00000 ? ?
H125 .43902 .11504 .57486 .03500 Uiso ? ? 1.00000 ? ?
H13a .15734 .27278 .62001 .03000 Uiso ? ? 1.00000 ? ?
H13b .22959 .25312 .68167 .03000 Uiso ? ? 1.00000 ? ?
H1331a .45604 .39025 .57812 .05300 Uiso ? ? 1.00000 ? ?
H1331b .45675 .35673 .66748 .05300 Uiso ? ? 1.00000 ? ?
H1331c .44596 .42374 .66418 .05300 Uiso ? ? 1.00000 ? ?
H1341a .31642 .49663 .47899 .06700 Uiso ? ? 1.00000 ? ?
H1341b .39185 .46672 .50731 .06700 Uiso ? ? 1.00000 ? ?
H1341c .35904 .50276 .57661 .06700 Uiso ? ? 1.00000 ? ?
H1351a .19407 .49713 .50528 .08500 Uiso ? ? 1.00000 ? ?
H1351b .14135 .45038 .45549 .08500 Uiso ? ? 1.00000 ? ?
H1351c .20921 .46879 .41661 .08500 Uiso ? ? 1.00000 ? ?
H1361a .10428 .37983 .46788 .07000 Uiso ? ? 1.00000 ? ?
H1361b .09671 .36440 .56575 .07000 Uiso ? ? 1.00000 ? ?
H1361c .11029 .31409 .50177 .07000 Uiso ? ? 1.00000 ? ?
H14a .21526 .15695 .30641 .03200 Uiso ? ? 1.00000 ? ?
H14b .27986 .20015 .33066 .03200 Uiso ? ? 1.00000 ? ?
H142 .22809 .26263 .44283 .02800 Uiso ? ? 1.00000 ? ?
H144 .23670 .09161 .49527 .04100 Uiso ? ? 1.00000 ? ?
H145 .21127 .14324 .63067 .04100 Uiso ? ? 1.00000 ? ?
H21a .85578 .29903 .71501 .02800 Uiso ? ? 1.00000 ? ?
H21b .92078 .34045 .74925 .02800 Uiso ? ? 1.00000 ? ?
H2131a .59963 .44716 .62851 .04700 Uiso ? ? 1.00000 ? ?
H2131b .59647 .40801 .71136 .04700 Uiso ? ? 1.00000 ? ?
H2131c .60847 .37933 .62200 .04700 Uiso ? ? 1.00000 ? ?
H2141a .68704 .53216 .81331 .06000 Uiso ? ? 1.00000 ? ?
H2141b .62539 .50462 .74205 .06000 Uiso ? ? 1.00000 ? ?
H2141c .67558 .55201 .71368 .06000 Uiso ? ? 1.00000 ? ?
H2151a .79503 .56930 .77404 .06100 Uiso ? ? 1.00000 ? ?
H2151b .87427 .54928 .77324 .06100 Uiso ? ? 1.00000 ? ?
H2151c .84113 .53931 .85887 .06100 Uiso ? ? 1.00000 ? ?
H2161a .94346 .44988 .84375 .04900 Uiso ? ? 1.00000 ? ?
H2161b .94566 .48411 .75574 .04900 Uiso ? ? 1.00000 ? ?
H2161c .96035 .41766 .75898 .04900 Uiso ? ? 1.00000 ? ?
H22a .97698 .24914 .41136 .03700 Uiso ? ? 1.00000 ? ?
H22b .89941 .26736 .36239 .03700 Uiso ? ? 1.00000 ? ?
H222 .89931 .24502 .59358 .02700 Uiso ? ? 1.00000 ? ?
H224 .94233 .37631 .43588 .03700 Uiso ? ? 1.00000 ? ?
H225 .91453 .41894 .57663 .03600 Uiso ? ? 1.00000 ? ?
H23a .72882 .20696 .33351 .02800 Uiso ? ? 1.00000 ? ?
H23b .79451 .24590 .32296 .02800 Uiso ? ? 1.00000 ? ?
H2331a 1.04668 .14827 .57107 .08000 Uiso ? ? 1.00000 ? ?
H2331b 1.03158 .20987 .53000 .08000 Uiso ? ? 1.00000 ? ?
H2331c 1.05200 .15913 .47096 .08000 Uiso ? ? 1.00000 ? ?
H2341a .96915 .06357 .63336 .10500 Uiso ? ? 1.00000 ? ?
H2341b 1.01822 .06387 .56119 .10500 Uiso ? ? 1.00000 ? ?
H2341c .95503 .01993 .55369 .10500 Uiso ? ? 1.00000 ? ?
H2351a .84818 .00483 .53679 .08700 Uiso ? ? 1.00000 ? ?
H2351b .77429 .01900 .47386 .08700 Uiso ? ? 1.00000 ? ?
H2351c .78964 .04104 .57248 .08700 Uiso ? ? 1.00000 ? ?
H2361a .70202 .08738 .38782 .05100 Uiso ? ? 1.00000 ? ?
H2361b .68723 .15216 .40628 .05100 Uiso ? ? 1.00000 ? ?
H2361c .70054 .10787 .48520 .05100 Uiso ? ? 1.00000 ? ?
H24a .66958 .31492 .64907 .02700 Uiso ? ? 1.00000 ? ?
H24b .74655 .28765 .67785 .02700 Uiso ? ? 1.00000 ? ?
H242 .75564 .22613 .54552 .02400 Uiso ? ? 1.00000 ? ?
H244 .69822 .39189 .48584 .03400 Uiso ? ? 1.00000 ? ?
H245 .72543 .34470 .34647 .03500 Uiso ? ? 1.00000 ? ?
H01 .55539 .26252 .51506 .10300 Uiso ? ? 1.00000 ? ?
H01a .60658 .18539 .53329 .13000 Uiso ? ? 1.00000 ? ?
H01b .58146 .16766 .62173 .13000 Uiso ? ? 1.00000 ? ?
H01c .65157 .20426 .62499 .13000 Uiso ? ? 1.00000 ? ?
H02 .55762 .33577 .31290 .10400 Uiso ? ? 1.00000 ? ?
H02a .52798 .34336 .44418 .11300 Uiso ? ? 1.00000 ? ?
H02b .52776 .41055 .43612 .11300 Uiso ? ? 1.00000 ? ?
H02c .46138 .37470 .38757 .11300 Uiso ? ? 1.00000 ? ?
H03 .00000 .43796 .35449 .14900 Uiso ? ? 1.00000 ? ?
H03a -.06163 .51386 .30538 .12600 Uiso ? ? 1.00000 ? ?
H03b -.06158 .53484 .40311 .12600 Uiso ? ? 1.00000 ? ?
H03c -.09519 .47458 .37252 .12600 Uiso ? ? 1.00000 ? ?
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
Br4 Br4' . . .314(8) ?
C11 C111 . . 1.510(5) ?
C11 N121 . . 1.479(4) ?
C11 H11a . . .956 ?
C11 H11b . . .956 ?
C111 C112 . . 1.408(5) ?
C111 C116 . . 1.402(5) ?
C112 C113 . . 1.402(5) ?
C112 C14 . . 1.516(5) ?
C113 C1131 . . 1.503(5) ?
C113 C114 . . 1.414(5) ?
C1131 H1131a . . .953 ?
C1131 H1131b . . .955 ?
C1131 H1131c . . .954 ?
C114 C1141 . . 1.518(5) ?
C114 C115 . . 1.394(5) ?
C1141 H1141a . . .951 ?
C1141 H1141b . . .950 ?
C1141 H1141c . . .958 ?
C115 C1151 . . 1.519(6) ?
C115 C116 . . 1.401(5) ?
C1151 H1151a . . .959 ?
C1151 H1151b . . .942 ?
C1151 H1151c . . .965 ?
C116 C1161 . . 1.517(5) ?
C1161 H1161a . . .951 ?
C1161 H1161b . . .960 ?
C1161 H1161c . . .957 ?
C12 N123 . . 1.481(4) ?
C12 C132 . . 1.513(4) ?
C12 H12a . . .952 ?
C12 H12b . . .962 ?
N121 C122 . . 1.323(4) ?
N121 C125 . . 1.379(4) ?
C122 N123 . . 1.330(4) ?
C122 H122 . . .957 ?
N123 C124 . . 1.371(4) ?
C124 C125 . . 1.351(5) ?
C124 H124 . . .961 ?
C125 H125 . . .962 ?
C13 C131 . . 1.510(5) ?
C13 N141 . . 1.492(4) ?
C13 H13a . . .957 ?
C13 H13b . . .954 ?
C131 C132 . . 1.406(4) ?
C131 C136 . . 1.403(5) ?
C132 C133 . . 1.396(5) ?
C133 C1331 . . 1.518(5) ?
C133 C134 . . 1.398(5) ?
C1331 H1331a . . .954 ?
C1331 H1331b . . .958 ?
C1331 H1331c . . .956 ?
C134 C1341 . . 1.511(6) ?
C134 C135 . . 1.392(5) ?
C1341 H1341a . . .951 ?
C1341 H1341b . . .965 ?
C1341 H1341c . . .954 ?
C135 C1351 . . 1.512(6) ?
C135 C136 . . 1.407(5) ?
C1351 H1351a . . .960 ?
C1351 H1351b . . .949 ?
C1351 H1351c . . .954 ?
C136 C1361 . . 1.525(5) ?
C1361 H1361a . . .949 ?
C1361 H1361b . . .961 ?
C1361 H1361c . . .953 ?
C14 N143 . . 1.489(4) ?
C14 H14a . . .956 ?
C14 H14b . . .952 ?
N141 C142 . . 1.330(4) ?
N141 C145 . . 1.367(5) ?
C142 N143 . . 1.332(4) ?
C142 H142 . . .957 ?
N143 C144 . . 1.371(5) ?
C144 C145 . . 1.352(6) ?
C144 H144 . . .959 ?
C145 H145 . . .956 ?
C21 C211 . . 1.507(5) ?
C21 N221 . . 1.480(4) ?
C21 H21a . . .958 ?
C21 H21b . . .959 ?
C211 C212 . . 1.413(4) ?
C211 C216 . . 1.404(5) ?
C212 C213 . . 1.394(5) ?
C212 C24 . . 1.514(4) ?
C213 C2131 . . 1.519(5) ?
C213 C214 . . 1.410(5) ?
C2131 H2131a . . .963 ?
C2131 H2131b . . .945 ?
C2131 H2131c . . .954 ?
C214 C2141 . . 1.513(5) ?
C214 C215 . . 1.399(5) ?
C2141 H2141a . . .957 ?
C2141 H2141b . . .958 ?
C2141 H2141c . . .952 ?
C215 C2151 . . 1.510(5) ?
C215 C216 . . 1.406(5) ?
C2151 H2151a . . .953 ?
C2151 H2151b . . .952 ?
C2151 H2151c . . .953 ?
C216 C2161 . . 1.506(5) ?
C2161 H2161a . . .952 ?
C2161 H2161b . . .961 ?
C2161 H2161c . . .955 ?
C22 N223 . . 1.494(5) ?
C22 C232 . . 1.508(5) ?
C22 H22a . . .960 ?
C22 H22b . . .950 ?
N221 C222 . . 1.324(4) ?
N221 C225 . . 1.376(5) ?
C222 N223 . . 1.336(4) ?
C222 H222 . . .964 ?
N223 C224 . . 1.380(5) ?
C224 C225 . . 1.346(5) ?
C224 H224 . . .961 ?
C225 H225 . . .964 ?
C23 C231 . . 1.507(4) ?
C23 N241 . . 1.481(4) ?
C23 H23a . . .953 ?
C23 H23b . . .960 ?
C231 C232 . . 1.407(5) ?
C231 C236 . . 1.399(5) ?
C232 C233 . . 1.406(5) ?
C233 C2331 . . 1.528(6) ?
C233 C234 . . 1.395(6) ?
C2331 H2331a . . .942 ?
C2331 H2331b . . .965 ?
C2331 H2331c . . .956 ?
C234 C2341 . . 1.514(6) ?
C234 C235 . . 1.390(6) ?
C2341 H2341a . . .943 ?
C2341 H2341b . . .964 ?
C2341 H2341c . . .958 ?
C235 C2351 . . 1.512(6) ?
C235 C236 . . 1.400(5) ?
C2351 H2351a . . .943 ?
C2351 H2351b . . .968 ?
C2351 H2351c . . .963 ?
C236 C2361 . . 1.511(5) ?
C2361 H2361a . . .956 ?
C2361 H2361b . . .952 ?
C2361 H2361c . . .953 ?
C24 N243 . . 1.483(4) ?
C24 H24a . . .954 ?
C24 H24b . . .960 ?
N241 C242 . . 1.328(4) ?
N241 C245 . . 1.370(4) ?
C242 N243 . . 1.331(4) ?
C242 H242 . . .960 ?
N243 C244 . . 1.374(4) ?
C244 C245 . . 1.350(5) ?
C244 H244 . . .966 ?
C245 H245 . . .963 ?
O01 C01 . . 1.447(8) ?
O01 H01 . . 1.142 ?
C01 H01a . . .942 ?
C01 H01b . . .973 ?
C01 H01c . . .960 ?
O02 C02 . . 1.410(8) ?
O02 H02 . . .894 ?
C02 H02a . . .972 ?
C02 H02b . . .945 ?
C02 H02c . . .949 ?
O03 C03 . . 1.373(7) ?
O03 H03 . . 1.110 ?
C03 H03a . . .956 ?
C03 H03b . . .957 ?
C03 H03c . . .958 ?
