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#$Date: 2016-03-21 16:44:31 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178752 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/06/4100651.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_4100651
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja042882y
_journal_year                    2005
_chemical_formula_moiety         C62H86N6O12
_chemical_formula_sum            'C62 H86 N6 O12'
_chemical_formula_weight         1107.37
_chemical_name_common            calix[4]arene-diester-diazide
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 114.11(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.11(2)
_cell_length_b                   21.94(2)
_cell_length_c                   16.054(17)
_cell_measurement_temperature    180(2)
_cell_volume                     6466(12)
_diffrn_ambient_temperature      180(2)
_exptl_crystal_density_diffrn    1.137
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4100651
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.3672(2) 0.15571(17) 0.2200(2) 0.0413(10) Uani 1 1 d . . .
C2 C 0.4186(2) 0.11423(18) 0.2765(3) 0.0464(10) Uani 1 1 d . . .
C3 C 0.4290(2) 0.06066(18) 0.2373(3) 0.0510(11) Uani 1 1 d . . .
H1 H 0.4624 0.0315 0.2757 0.061 Uiso 1 1 calc R . .
C4 C 0.3927(2) 0.04751(19) 0.1441(3) 0.0563(12) Uani 1 1 d . . .
C5 C 0.3444(2) 0.09150(19) 0.0905(3) 0.0513(11) Uani 1 1 d . . .
H2 H 0.3196 0.0841 0.0268 0.062 Uiso 1 1 calc R A 1
C6 C 0.3307(2) 0.14584(18) 0.1252(3) 0.0453(10) Uani 1 1 d . . .
C7 C 0.5320(2) 0.23652(18) 0.4076(2) 0.0410(10) Uani 1 1 d . . .
C8 C 0.5786(2) 0.28049(17) 0.3964(2) 0.0405(10) Uani 1 1 d . . .
C9 C 0.6217(2) 0.26260(18) 0.3504(2) 0.0425(10) Uani 1 1 d . . .
H3 H 0.6536 0.2918 0.3426 0.051 Uiso 1 1 calc R . .
C10 C 0.6202(2) 0.20431(18) 0.3159(2) 0.0411(10) Uani 1 1 d . . .
C11 C 0.5720(2) 0.16256(18) 0.3279(2) 0.0444(10) Uani 1 1 d . . .
H4 H 0.5697 0.1224 0.3048 0.053 Uiso 1 1 calc R . .
C12 C 0.5274(2) 0.17749(17) 0.3722(2) 0.0404(10) Uani 1 1 d . . .
C13 C 0.4826(2) 0.38940(17) 0.2781(2) 0.0416(10) Uani 1 1 d . . .
C14 C 0.4632(2) 0.41922(18) 0.1943(2) 0.0446(10) Uani 1 1 d . . .
C15 C 0.5175(3) 0.45016(18) 0.1793(3) 0.0532(12) Uani 1 1 d . . .
H5 H 0.5042 0.4716 0.1233 0.064 Uiso 1 1 calc R . .
C16 C 0.5908(2) 0.4518(2) 0.2413(3) 0.0553(12) Uani 1 1 d . . .
C17 C 0.6076(2) 0.42003(19) 0.3225(3) 0.0521(11) Uani 1 1 d . . .
H6 H 0.6566 0.4203 0.3665 0.062 Uiso 1 1 calc R . .
C18 C 0.5564(2) 0.38782(17) 0.3424(2) 0.0418(10) Uani 1 1 d . . .
C19 C 0.3316(2) 0.30502(19) 0.0811(2) 0.0428(10) Uani 1 1 d . . .
C20 C 0.3295(2) 0.24630(18) 0.0476(2) 0.0412(10) Uani 1 1 d . . .
C21 C 0.3735(2) 0.23320(19) 0.0008(2) 0.0467(10) Uani 1 1 d . . .
H7 H 0.3721 0.1932 -0.0225 0.056 Uiso 1 1 calc R . .
C22 C 0.4191(2) 0.2761(2) -0.0132(2) 0.0472(11) Uani 1 1 d . . .
C23 C 0.4216(2) 0.33398(19) 0.0252(2) 0.0452(10) Uani 1 1 d . . .
H8 H 0.4530 0.3640 0.0182 0.054 Uiso 1 1 calc R . .
C24 C 0.3796(2) 0.34919(18) 0.0732(2) 0.0422(10) Uani 1 1 d . . .
C25 C 0.4707(2) 0.13135(18) 0.3743(2) 0.0459(10) Uani 1 1 d . . .
H9 H 0.4427 0.1493 0.4067 0.055 Uiso 1 1 calc R . .
H10 H 0.4956 0.0943 0.4078 0.055 Uiso 1 1 calc R . .
C26 C 0.5786(2) 0.34625(17) 0.4254(2) 0.0429(10) Uani 1 1 d . . .
H11 H 0.6278 0.3576 0.4705 0.051 Uiso 1 1 calc R . .
H12 H 0.5441 0.3512 0.4547 0.051 Uiso 1 1 calc R . .
C27 C 0.3872(2) 0.41198(18) 0.1166(2) 0.0458(10) Uani 1 1 d . . .
H13 H 0.3495 0.4172 0.1408 0.055 Uiso 1 1 calc R . .
H14 H 0.3797 0.4438 0.0699 0.055 Uiso 1 1 calc R . .
C28 C 0.2832(2) 0.19589(18) 0.0628(2) 0.0473(10) Uani 1 1 d . . .
H15 H 0.2513 0.1779 0.0032 0.057 Uiso 1 1 calc R . .
H16 H 0.2516 0.2136 0.0904 0.057 Uiso 1 1 calc R . .
C29 C 0.4099(3) -0.0113(2) 0.1047(3) 0.0704(14) Uani 1 1 d . . .
C30 C 0.4929(3) -0.0173(3) 0.1338(5) 0.138(3) Uani 1 1 d . . .
H17 H 0.5171 -0.0220 0.2002 0.207 Uiso 1 1 calc R . .
H18 H 0.5113 0.0194 0.1155 0.207 Uiso 1 1 calc R . .
H19 H 0.5030 -0.0530 0.1042 0.207 Uiso 1 1 calc R . .
C31 C 0.3841(6) -0.0653(3) 0.1368(7) 0.223(6) Uani 1 1 d . . .
H20 H 0.4010 -0.0634 0.2033 0.334 Uiso 1 1 calc R . .
H21 H 0.4033 -0.1022 0.1201 0.334 Uiso 1 1 calc R . .
H22 H 0.3307 -0.0664 0.1085 0.334 Uiso 1 1 calc R . .
C32 C 0.3796(5) -0.0111(3) 0.0019(4) 0.167(4) Uani 1 1 d . . .
H23 H 0.3956 -0.0479 -0.0193 0.250 Uiso 1 1 calc R . .
H24 H 0.3973 0.0251 -0.0187 0.250 Uiso 1 1 calc R . .
H25 H 0.3263 -0.0102 -0.0231 0.250 Uiso 1 1 calc R . .
C33 C 0.6683(2) 0.18597(19) 0.2660(3) 0.0502(11) Uani 1 1 d . . .
C34 C 0.6232(3) 0.1491(3) 0.1790(3) 0.0864(17) Uani 1 1 d . . .
H26 H 0.5776 0.1707 0.1439 0.130 Uiso 1 1 calc R . .
H27 H 0.6121 0.1088 0.1964 0.130 Uiso 1 1 calc R . .
H28 H 0.6512 0.1444 0.1418 0.130 Uiso 1 1 calc R . .
C35 C 0.7317(2) 0.1458(2) 0.3303(3) 0.0681(14) Uani 1 1 d . . .
H29 H 0.7633 0.1347 0.2997 0.102 Uiso 1 1 calc R . .
H30 H 0.7119 0.1088 0.3458 0.102 Uiso 1 1 calc R . .
H31 H 0.7599 0.1685 0.3862 0.102 Uiso 1 1 calc R . .
C36 C 0.7013(3) 0.2412(2) 0.2380(3) 0.0705(14) Uani 1 1 d . . .
H32 H 0.6624 0.2698 0.2033 0.106 Uiso 1 1 calc R . .
H33 H 0.7262 0.2276 0.2001 0.106 Uiso 1 1 calc R . .
H34 H 0.7362 0.2614 0.2928 0.106 Uiso 1 1 calc R . .
C37 C 0.6515(3) 0.4847(3) 0.2227(3) 0.0831(17) Uani 1 1 d . . .
C38 C 0.7125(4) 0.4391(4) 0.2332(5) 0.156(4) Uani 1 1 d . . .
H35 H 0.7341 0.4239 0.2961 0.234 Uiso 1 1 calc R . .
H36 H 0.7500 0.4594 0.2191 0.234 Uiso 1 1 calc R . .
H37 H 0.6922 0.4049 0.1912 0.234 Uiso 1 1 calc R . .
C39 C 0.6810(4) 0.5367(3) 0.2921(4) 0.165(4) Uani 1 1 d . . .
H38 H 0.6411 0.5645 0.2862 0.247 Uiso 1 1 calc R . .
H39 H 0.7185 0.5591 0.2805 0.247 Uiso 1 1 calc R . .
H40 H 0.7021 0.5198 0.3540 0.247 Uiso 1 1 calc R . .
C40 C 0.6228(3) 0.5122(3) 0.1261(3) 0.0925(19) Uani 1 1 d . . .
H41 H 0.6039 0.4796 0.0808 0.139 Uiso 1 1 calc R . .
H42 H 0.6625 0.5334 0.1177 0.139 Uiso 1 1 calc R . .
H43 H 0.5836 0.5412 0.1184 0.139 Uiso 1 1 calc R . .
C41 C 0.4643(2) 0.2638(2) -0.0697(3) 0.0587(12) Uani 1 1 d . . .
C42 C 0.5447(3) 0.2831(3) -0.0157(4) 0.0944(19) Uani 1 1 d . . .
H44 H 0.5467 0.3263 0.0006 0.142 Uiso 1 1 calc R . .
H45 H 0.5720 0.2767 -0.0536 0.142 Uiso 1 1 calc R . .
H46 H 0.5664 0.2586 0.0399 0.142 Uiso 1 1 calc R . .
C43 C 0.4324(3) 0.3018(3) -0.1577(3) 0.0846(17) Uani 1 1 d . . .
H47 H 0.3825 0.2884 -0.1946 0.127 Uiso 1 1 calc R . .
H48 H 0.4622 0.2962 -0.1925 0.127 Uiso 1 1 calc R . .
H49 H 0.4323 0.3449 -0.1422 0.127 Uiso 1 1 calc R . .
C44 C 0.4621(3) 0.1964(2) -0.0962(4) 0.0963(19) Uani 1 1 d . . .
H50 H 0.4747 0.1710 -0.0416 0.144 Uiso 1 1 calc R . .
H51 H 0.4972 0.1892 -0.1231 0.144 Uiso 1 1 calc R . .
H52 H 0.4130 0.1860 -0.1406 0.144 Uiso 1 1 calc R . .
O1 O 0.35607(14) 0.21235(12) 0.25214(16) 0.0466(7) Uani 1 1 d . . .
C45 C 0.3260(2) 0.2121(2) 0.3195(3) 0.0643(13) Uani 1 1 d . . .
H53 H 0.3531 0.2416 0.3684 0.077 Uiso 1 1 calc R . .
H54 H 0.3321 0.1711 0.3473 0.077 Uiso 1 1 calc R . .
C46 C 0.2458(3) 0.2288(2) 0.2787(3) 0.0586(12) Uani 1 1 d . . .
O2 O 0.20207(17) 0.22146(17) 0.2027(2) 0.0800(11) Uani 1 1 d . . .
O3 O 0.22861(19) 0.25302(18) 0.3452(2) 0.0880(11) Uani 1 1 d . . .
C47 C 0.1519(3) 0.2681(3) 0.3185(4) 0.0989(19) Uani 1 1 d . . .
H55 H 0.1362 0.2969 0.2674 0.148 Uiso 1 1 calc R . .
H56 H 0.1456 0.2866 0.3703 0.148 Uiso 1 1 calc R . .
H57 H 0.1226 0.2308 0.2999 0.148 Uiso 1 1 calc R . .
O4 O 0.48611(14) 0.25327(12) 0.45094(15) 0.0468(7) Uani 1 1 d . . .
C48 C 0.5192(2) 0.2435(2) 0.5488(2) 0.0627(13) Uani 1 1 d . . .
H58 H 0.5623 0.2701 0.5776 0.075 Uiso 1 1 calc R . .
H59 H 0.5349 0.2005 0.5625 0.075 Uiso 1 1 calc R . .
C49 C 0.4622(3) 0.2586(3) 0.5846(3) 0.0767(15) Uani 1 1 d . . .
H60 H 0.4846 0.2583 0.6522 0.092 Uiso 1 1 calc R . .
H61 H 0.4424 0.2999 0.5640 0.092 Uiso 1 1 calc R . .
O5 O 0.40513(19) 0.21487(17) 0.5517(2) 0.0828(11) Uani 1 1 d . . .
C50 C 0.3504(4) 0.2202(3) 0.5873(5) 0.120(2) Uani 1 1 d . . .
H62 H 0.3244 0.2595 0.5678 0.144 Uiso 1 1 calc R . .
H63 H 0.3738 0.2196 0.6548 0.144 Uiso 1 1 calc R . .
C51 C 0.2972(4) 0.1687(4) 0.5536(5) 0.127(3) Uani 1 1 d . . .
H64 H 0.2566 0.1749 0.5726 0.152 Uiso 1 1 calc R . .
H65 H 0.2767 0.1669 0.4861 0.152 Uiso 1 1 calc R . .
O6 O 0.3344(3) 0.1132(3) 0.5913(3) 0.1210(15) Uani 1 1 d . . .
C52 C 0.2955(5) 0.0587(5) 0.5445(5) 0.151(3) Uani 1 1 d . . .
H66 H 0.2774 0.0636 0.4775 0.181 Uiso 1 1 calc R . .
H67 H 0.2536 0.0504 0.5602 0.181 Uiso 1 1 calc R . .
C53 C 0.3512(7) 0.0072(4) 0.5779(7) 0.180(4) Uani 1 1 d . . .
H68 H 0.3776 0.0093 0.6451 0.216 Uiso 1 1 calc R . .
H69 H 0.3261 -0.0326 0.5619 0.216 Uiso 1 1 calc R . .
N1 N 0.4050(6) 0.0130(4) 0.5337(7) 0.186(4) Uani 1 1 d . . .
N2 N 0.4522(6) 0.0496(4) 0.5752(6) 0.154(3) Uani 1 1 d . . .
N3 N 0.5028(5) 0.0821(5) 0.6080(7) 0.199(4) Uani 1 1 d . . .
O7 O 0.43428(14) 0.35279(12) 0.29778(16) 0.0459(7) Uani 1 1 d . . .
C54 C 0.3769(3) 0.3824(2) 0.3110(3) 0.0680(14) Uani 1 1 d . B .
H70 H 0.3365 0.3530 0.2984 0.082 Uiso 1 1 calc R . .
H71 H 0.3584 0.4161 0.2664 0.082 Uiso 1 1 calc R . .
C55 C 0.3983(4) 0.4076(3) 0.4050(4) 0.095(2) Uani 1 1 d . . .
O8 O 0.4558(3) 0.4201(2) 0.4591(3) 0.1167(16) Uani 1 1 d . B .
O9 O 0.3481(7) 0.4399(13) 0.4228(7) 0.090(6) Uani 0.47(3) 1 d P B 1
C56 C 0.3704(14) 0.4741(14) 0.5093(11) 0.122(8) Uani 0.47(3) 1 d P B 1
H72 H 0.3276 0.4934 0.5126 0.183 Uiso 0.47(3) 1 calc PR B 1
H73 H 0.4057 0.5056 0.5118 0.183 Uiso 0.47(3) 1 calc PR B 1
H74 H 0.3927 0.4461 0.5608 0.183 Uiso 0.47(3) 1 calc PR B 1
O10 O 0.3323(7) 0.3930(14) 0.4208(6) 0.100(7) Uani 0.53(3) 1 d P B 2
C57 C 0.3393(13) 0.422(2) 0.5073(10) 0.163(15) Uani 0.53(3) 1 d P B 2
H75 H 0.2963 0.4122 0.5190 0.244 Uiso 0.53(3) 1 calc PR B 2
H76 H 0.3432 0.4662 0.5026 0.244 Uiso 0.53(3) 1 calc PR B 2
H77 H 0.3831 0.4065 0.5575 0.244 Uiso 0.53(3) 1 calc PR B 2
O11 O 0.28675(14) 0.32119(12) 0.12538(16) 0.0473(7) Uani 1 1 d . . .
C58 C 0.2159(2) 0.3446(2) 0.0630(3) 0.0602(13) Uani 1 1 d . . .
H78 H 0.1828 0.3102 0.0331 0.072 Uiso 1 1 calc R . .
H79 H 0.2215 0.3696 0.0149 0.072 Uiso 1 1 calc R . .
C59 C 0.1845(3) 0.3820(2) 0.1145(3) 0.0716(14) Uani 1 1 d . . .
H80 H 0.1326 0.3905 0.0759 0.086 Uiso 1 1 calc R . .
H81 H 0.1872 0.3594 0.1691 0.086 Uiso 1 1 calc R . .
O12 O 0.22300(16) 0.43777(15) 0.1417(2) 0.0707(9) Uani 1 1 d . . .
C60 C 0.2057(3) 0.4721(3) 0.2025(4) 0.107(2) Uani 1 1 d . . .
H82 H 0.2183 0.4484 0.2594 0.129 Uiso 1 1 calc R . .
H83 H 0.1524 0.4791 0.1760 0.129 Uiso 1 1 calc R . .
C61 C 0.2431(3) 0.5320(3) 0.2259(4) 0.098(2) Uani 1 1 d . . .
H94 H 0.2199 0.5600 0.1736 0.117 Uiso 1 1 calc R . .
H95 H 0.2360 0.5493 0.2786 0.117 Uiso 1 1 calc R . .
O14 O 0.3180(2) 0.5293(2) 0.2473(3) 0.1370(19) Uani 1 1 d . . .
C62 C 0.3618(4) 0.5679(3) 0.3191(4) 0.113(2) Uani 1 1 d . . .
H96 H 0.3675 0.5506 0.3786 0.136 Uiso 1 1 calc R . .
H97 H 0.3391 0.6087 0.3123 0.136 Uiso 1 1 calc R . .
C63 C 0.4343(4) 0.5727(3) 0.3141(4) 0.116(2) Uani 1 1 d . . .
H92 H 0.4698 0.5888 0.3731 0.139 Uiso 1 1 calc R . .
H93 H 0.4503 0.5310 0.3071 0.139 Uiso 1 1 calc R . .
N4 N 0.4376(4) 0.6106(3) 0.2412(6) 0.159(3) Uani 1 1 d . . .
N5 N 0.4117(4) 0.5892(2) 0.1625(5) 0.1134(19) Uani 1 1 d . . .
N6 N 0.3955(4) 0.5764(3) 0.0903(4) 0.140(2) Uani 1 1 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.398(5) . ?
C1 O1 1.398(4) . ?
C1 C6 1.410(5) . ?
C2 C3 1.388(5) . ?
C2 C25 1.537(5) . ?
C3 C4 1.401(6) . ?
C3 H1 0.9500 . ?
C4 C5 1.391(6) . ?
C4 C29 1.538(6) . ?
C5 C6 1.391(5) . ?
C5 H2 0.9500 . ?
C6 C28 1.530(5) . ?
C7 C12 1.402(5) . ?
C7 C8 1.407(5) . ?
C7 O4 1.413(4) . ?
C8 C9 1.405(5) . ?
C8 C26 1.516(5) . ?
C9 C10 1.389(5) . ?
C9 H3 0.9500 . ?
C10 C11 1.402(5) . ?
C10 C33 1.542(5) . ?
C11 C12 1.393(5) . ?
C11 H4 0.9500 . ?
C12 C25 1.535(5) . ?
C13 O7 1.393(4) . ?
C13 C14 1.401(5) . ?
C13 C18 1.419(5) . ?
C14 C15 1.389(6) . ?
C14 C27 1.536(5) . ?
C15 C16 1.401(6) . ?
C15 H5 0.9500 . ?
C16 C17 1.393(5) . ?
C16 C37 1.549(6) . ?
C17 C18 1.391(5) . ?
C17 H6 0.9500 . ?
C18 C26 1.523(5) . ?
C19 C20 1.390(5) . ?
C19 O11 1.404(4) . ?
C19 C24 1.409(5) . ?
C20 C21 1.406(5) . ?
C20 C28 1.528(5) . ?
C21 C22 1.395(5) . ?
C21 H7 0.9500 . ?
C22 C23 1.403(5) . ?
C22 C41 1.548(6) . ?
C23 C24 1.396(5) . ?
C23 H8 0.9500 . ?
C24 C27 1.523(5) . ?
C25 H9 0.9900 . ?
C25 H10 0.9900 . ?
C26 H11 0.9900 . ?
C26 H12 0.9900 . ?
C27 H13 0.9900 . ?
C27 H14 0.9900 . ?
C28 H15 0.9900 . ?
C28 H16 0.9900 . ?
C29 C31 1.469(8) . ?
C29 C32 1.507(7) . ?
C29 C30 1.544(7) . ?
C30 H17 0.9800 . ?
C30 H18 0.9800 . ?
C30 H19 0.9800 . ?
C31 H20 0.9800 . ?
C31 H21 0.9800 . ?
C31 H22 0.9800 . ?
C32 H23 0.9800 . ?
C32 H24 0.9800 . ?
C32 H25 0.9800 . ?
C33 C36 1.533(6) . ?
C33 C35 1.546(6) . ?
C33 C34 1.546(6) . ?
C34 H26 0.9800 . ?
C34 H27 0.9800 . ?
C34 H28 0.9800 . ?
C35 H29 0.9800 . ?
C35 H30 0.9800 . ?
C35 H31 0.9800 . ?
C36 H32 0.9800 . ?
C36 H33 0.9800 . ?
C36 H34 0.9800 . ?
C37 C39 1.535(8) . ?
C37 C38 1.538(9) . ?
C37 C40 1.539(6) . ?
C38 H35 0.9800 . ?
C38 H36 0.9800 . ?
C38 H37 0.9800 . ?
C39 H38 0.9800 . ?
C39 H39 0.9800 . ?
C39 H40 0.9800 . ?
C40 H41 0.9800 . ?
C40 H42 0.9800 . ?
C40 H43 0.9800 . ?
C41 C44 1.534(7) . ?
C41 C43 1.536(6) . ?
C41 C42 1.550(6) . ?
C42 H44 0.9800 . ?
C42 H45 0.9800 . ?
C42 H46 0.9800 . ?
C43 H47 0.9800 . ?
C43 H48 0.9800 . ?
C43 H49 0.9800 . ?
C44 H50 0.9800 . ?
C44 H51 0.9800 . ?
C44 H52 0.9800 . ?
O1 C45 1.438(5) . ?
C45 C46 1.516(6) . ?
C45 H53 0.9900 . ?
C45 H54 0.9900 . ?
C46 O2 1.188(5) . ?
C46 O3 1.357(5) . ?
O3 C47 1.460(6) . ?
C47 H55 0.9800 . ?
C47 H56 0.9800 . ?
C47 H57 0.9800 . ?
O4 C48 1.449(4) . ?
C48 C49 1.513(6) . ?
C48 H58 0.9900 . ?
C48 H59 0.9900 . ?
C49 O5 1.423(6) . ?
C49 H60 0.9900 . ?
C49 H61 0.9900 . ?
O5 C50 1.438(6) . ?
C50 C51 1.498(8) . ?
C50 H62 0.9900 . ?
C50 H63 0.9900 . ?
C51 O6 1.428(8) . ?
C51 H64 0.9900 . ?
C51 H65 0.9900 . ?
O6 C52 1.458(9) . ?
C52 C53 1.526(11) . ?
C52 H66 0.9900 . ?
C52 H67 0.9900 . ?
C53 N1 1.521(13) . ?
C53 H68 0.9900 . ?
C53 H69 0.9900 . ?
N1 N2 1.215(10) . ?
N2 N3 1.175(10) . ?
O7 C54 1.414(5) . ?
C54 C55 1.496(7) . ?
C54 H70 0.9900 . ?
C54 H71 0.9900 . ?
C55 O8 1.161(7) . ?
C55 O9 1.356(12) . ?
C55 O10 1.484(17) . ?
O9 C56 1.478(17) . ?
C56 H72 0.9800 . ?
C56 H73 0.9800 . ?
C56 H74 0.9800 . ?
O10 C57 1.480(16) . ?
C57 H75 0.9800 . ?
C57 H76 0.9800 . ?
C57 H77 0.9800 . ?
O11 C58 1.461(5) . ?
C58 C59 1.477(6) . ?
C58 H78 0.9900 . ?
C58 H79 0.9900 . ?
C59 O12 1.417(5) . ?
C59 H80 0.9900 . ?
C59 H81 0.9900 . ?
O12 C60 1.386(6) . ?
C60 C61 1.484(8) . ?
C60 H82 0.9900 . ?
C60 H83 0.9900 . ?
C61 O14 1.403(6) . ?
C61 H94 0.9900 . ?
C61 H95 0.9900 . ?
O14 C62 1.411(6) . ?
C62 C63 1.496(8) . ?
C62 H96 0.9900 . ?
C62 H97 0.9900 . ?
C63 N4 1.459(8) . ?
C63 H92 0.9900 . ?
C63 H93 0.9900 . ?
N4 N5 1.244(7) . ?
N5 N6 1.105(7) . ?
