#------------------------------------------------------------------------------
#$Date: 2015-01-27 20:58:39 +0100 (mar 27 de ene de 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/07/4020715.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_4020715
loop_
_publ_author_name
'Jason Lagona'
'James C. Fettinger'
'Lyle Isaacs'
_publ_section_title
;
 Cucurbit[n]uril Analogues: Synthetic and Mechanistic Studies
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              10381
_journal_page_last               10392
_journal_paper_doi               10.1021/jo051655r
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C36 H66 N16 O45'
_chemical_formula_weight         1443.05
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                92.8760(10)
_cell_angle_beta                 98.9050(10)
_cell_angle_gamma                106.9520(10)
_cell_formula_units_Z            2
_cell_length_a                   11.4566(5)
_cell_length_b                   12.8691(6)
_cell_length_c                   21.0240(9)
_cell_measurement_temperature    173(2)
_cell_volume                     2914.3(2)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.644
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4020715
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.77407(12) 0.55207(11) 0.02292(7) 0.0178(3) Uani 1 1 d . . .
C1A C 0.73744(12) 0.47664(11) -0.08442(7) 0.0172(3) Uani 1 1 d . . .
C1B C 0.66281(12) 0.50344(11) -0.14659(7) 0.0187(3) Uani 1 1 d . . .
N1 N 0.79445(11) 0.57356(9) -0.03882(6) 0.0187(2) Uani 1 1 d . . .
O1 O 0.82136(9) 0.61610(8) 0.07161(5) 0.0210(2) Uani 1 1 d . . .
O1A O 0.67386(11) 0.47482(9) -0.20053(5) 0.0267(2) Uani 1 1 d . . .
O1B O 0.58954(10) 0.55814(9) -0.13162(5) 0.0234(2) Uani 1 1 d . . .
H1B H 0.542(2) 0.5665(19) -0.1679(12) 0.042(6) Uiso 1 1 d . . .
C2 C 0.63750(13) 0.40915(11) 0.07554(7) 0.0173(3) Uani 1 1 d . . .
H2A H 0.5480(18) 0.3800(15) 0.0638(9) 0.022(4) Uiso 1 1 d . . .
H2B H 0.6613(16) 0.4712(14) 0.1096(8) 0.017(4) Uiso 1 1 d . . .
C2A C 0.65748(12) 0.39188(11) -0.04430(6) 0.0161(2) Uani 1 1 d . . .
C2B C 0.51612(12) 0.35788(11) -0.07034(7) 0.0186(3) Uani 1 1 d . . .
N2 N 0.69015(10) 0.45043(9) 0.01992(5) 0.0164(2) Uani 1 1 d . . .
O2A O 0.48931(10) 0.30806(9) -0.12933(5) 0.0249(2) Uani 1 1 d . . .
H2A1 H 0.408(3) 0.302(2) -0.1427(13) 0.055(7) Uiso 1 1 d . . .
O2B O 0.44344(10) 0.37658(10) -0.03936(5) 0.0275(2) Uani 1 1 d . . .
C3 C 0.77510(12) 0.34731(11) 0.15610(6) 0.0181(3) Uani 1 1 d . . .
C3A C 0.62812(12) 0.20686(11) 0.08449(6) 0.0164(2) Uani 1 1 d . . .
C3B C 0.48436(13) 0.17556(11) 0.07546(7) 0.0190(3) Uani 1 1 d . . .
N3 N 0.68315(10) 0.32346(9) 0.10273(5) 0.0161(2) Uani 1 1 d . . .
O3 O 0.84168(10) 0.43859(8) 0.17770(5) 0.0232(2) Uani 1 1 d . . .
O3A O 0.41771(10) 0.13216(11) 0.02518(6) 0.0319(3) Uani 1 1 d . . .
O3B O 0.44995(10) 0.20540(9) 0.12811(5) 0.0248(2) Uani 1 1 d . . .
H3B H 0.376(3) 0.182(3) 0.1257(15) 0.077(10) Uiso 1 1 d . . .
C4 C 0.89199(14) 0.23888(14) 0.21754(8) 0.0266(3) Uani 1 1 d . . .
H4A H 0.9456(19) 0.3124(17) 0.2344(10) 0.030(5) Uiso 1 1 d . . .
H4B H 0.8684(18) 0.1954(16) 0.2526(10) 0.029(5) Uiso 1 1 d . . .
C4A C 0.69168(12) 0.15695(11) 0.14250(6) 0.0179(3) Uani 1 1 d . . .
C4B C 0.60395(13) 0.08631(12) 0.18365(7) 0.0209(3) Uani 1 1 d . . .
N4 N 0.77805(11) 0.25168(10) 0.18206(6) 0.0201(2) Uani 1 1 d . . .
O4 O 0.95042(11) 0.18802(11) 0.17568(6) 0.0329(3) Uani 1 1 d . . .
O4A O 0.52570(11) 0.00006(9) 0.14940(6) 0.0289(2) Uani 1 1 d . . .
H4A1 H 0.472(3) -0.041(2) 0.1722(15) 0.073(9) Uiso 1 1 d . . .
O4B O 0.61268(11) 0.11086(10) 0.24089(5) 0.0322(3) Uani 1 1 d . . .
C5 C 0.86837(16) 0.08285(15) 0.14981(8) 0.0309(3) Uani 1 1 d . . .
H5A H 0.842(2) 0.0392(18) 0.1843(11) 0.039(6) Uiso 1 1 d . . .
H5B H 0.911(2) 0.0508(17) 0.1226(10) 0.035(5) Uiso 1 1 d . . .
N5 N 0.75514(12) 0.09186(10) 0.11131(6) 0.0218(2) Uani 1 1 d . . .
C6 C 0.75302(13) 0.10983(11) 0.04678(7) 0.0199(3) Uani 1 1 d . . .
N6 N 0.67005(11) 0.16572(9) 0.02935(5) 0.0172(2) Uani 1 1 d . . .
O6 O 0.81241(11) 0.07705(10) 0.01203(5) 0.0290(2) Uani 1 1 d . . .
C7 C 0.64356(13) 0.18974(11) -0.03739(6) 0.0174(3) Uani 1 1 d . . .
H7A H 0.6722(18) 0.1408(15) -0.0645(9) 0.024(5) Uiso 1 1 d . . .
H7B H 0.5538(18) 0.1765(15) -0.0517(9) 0.023(4) Uiso 1 1 d . . .
N7 N 0.70612(11) 0.30023(9) -0.05000(6) 0.0170(2) Uani 1 1 d . . .
C8 C 0.81207(13) 0.32532(11) -0.07742(6) 0.0181(3) Uani 1 1 d . . .
N8 N 0.82760(11) 0.42602(10) -0.10028(6) 0.0189(2) Uani 1 1 d . . .
O8 O 0.87664(10) 0.26648(8) -0.08320(5) 0.0229(2) Uani 1 1 d . . .
C9 C 0.94615(13) 0.49921(13) -0.10910(8) 0.0235(3) Uani 1 1 d . . .
H9A H 1.0016(17) 0.4591(15) -0.1102(9) 0.021(4) Uiso 1 1 d . . .
H9B H 0.9322(19) 0.5333(16) -0.1503(10) 0.030(5) Uiso 1 1 d . . .
O9 O 0.99675(9) 0.58169(9) -0.05603(6) 0.0249(2) Uani 1 1 d . . .
C10 C 0.91364(13) 0.64382(12) -0.04984(8) 0.0229(3) Uani 1 1 d . . .
H10A H 0.9002(18) 0.6778(16) -0.0892(9) 0.025(5) Uiso 1 1 d . . .
H10B H 0.9511(17) 0.6989(15) -0.0140(9) 0.021(4) Uiso 1 1 d . . .
C11 C 0.70270(13) 0.66234(12) 0.34310(7) 0.0216(3) Uani 1 1 d . . .
C11A C 0.77880(14) 0.85326(12) 0.35800(7) 0.0236(3) Uani 1 1 d . . .
C11B C 0.86203(15) 0.92562(13) 0.31565(7) 0.0276(3) Uani 1 1 d . . .
N11 N 0.69248(12) 0.75800(11) 0.31933(6) 0.0249(3) Uani 1 1 d . . .
O11 O 0.63932(10) 0.57083(9) 0.32057(5) 0.0265(2) Uani 1 1 d . . .
O11A O 0.93872(12) 1.01391(10) 0.34980(6) 0.0346(3) Uani 1 1 d . . .
H11A H 1.003(2) 1.049(2) 0.3299(13) 0.054(7) Uiso 1 1 d . . .
O11B O 0.85500(12) 0.90023(11) 0.25865(6) 0.0376(3) Uani 1 1 d . . .
C12 C 0.85074(13) 0.60416(12) 0.41968(7) 0.0205(3) Uani 1 1 d . . .
H12A H 0.8260(17) 0.5435(15) 0.3861(9) 0.023(4) Uiso 1 1 d . . .
H12B H 0.9380(18) 0.6343(15) 0.4274(9) 0.021(4) Uiso 1 1 d . . .
C12A C 0.85064(13) 0.80444(12) 0.41318(7) 0.0203(3) Uani 1 1 d . . .
C12B C 0.99334(14) 0.83982(12) 0.41699(7) 0.0246(3) Uani 1 1 d . . .
N12 N 0.79793(11) 0.68734(10) 0.39531(6) 0.0202(2) Uani 1 1 d . . .
O12A O 1.06510(11) 0.89034(11) 0.46383(6) 0.0362(3) Uani 1 1 d . . .
O12B O 1.02023(12) 0.80460(10) 0.36304(6) 0.0323(3) Uani 1 1 d . . .
H12C H 1.095(2) 0.8187(17) 0.3644(10) 0.030(5) Uiso 1 1 d . . .
C13 C 0.72594(12) 0.45839(11) 0.47499(7) 0.0196(3) Uani 1 1 d . . .
C13A C 0.84629(12) 0.61848(11) 0.54140(7) 0.0179(3) Uani 1 1 d . . .
C13B C 0.98902(13) 0.65348(12) 0.56354(7) 0.0218(3) Uani 1 1 d . . .
N13 N 0.80814(11) 0.56065(10) 0.47712(6) 0.0183(2) Uani 1 1 d . . .
O13 O 0.67461(10) 0.39571(9) 0.42654(5) 0.0240(2) Uani 1 1 d . . .
O13A O 1.02216(10) 0.70501(10) 0.62195(5) 0.0272(2) Uani 1 1 d . . .
H13A H 1.108(3) 0.713(2) 0.6361(13) 0.056(7) Uiso 1 1 d . . .
O13B O 1.05764(11) 0.63373(13) 0.53016(6) 0.0410(3) Uani 1 1 d . . .
C14 C 0.59608(14) 0.36422(12) 0.55076(8) 0.0248(3) Uani 1 1 d . . .
H14A H 0.5563(19) 0.3087(16) 0.5142(10) 0.028(5) Uiso 1 1 d . . .
H14B H 0.6112(18) 0.3311(16) 0.5891(10) 0.025(5) Uiso 1 1 d . . .
C14A C 0.77120(12) 0.53278(11) 0.58296(7) 0.0184(3) Uani 1 1 d . . .
C14B C 0.84993(13) 0.50831(12) 0.64427(7) 0.0205(3) Uani 1 1 d . . .
N14 N 0.71283(11) 0.43558(10) 0.53761(6) 0.0201(2) Uani 1 1 d . . .
O14 O 0.51192(10) 0.42440(9) 0.55932(6) 0.0264(2) Uani 1 1 d . . .
O14A O 0.84460(11) 0.54146(10) 0.69827(5) 0.0272(2) Uani 1 1 d . . .
O14B O 0.91947(11) 0.45045(10) 0.62876(5) 0.0277(2) Uani 1 1 d . . .
H14C H 0.969(2) 0.441(2) 0.6656(13) 0.051(7) Uiso 1 1 d . . .
C15 C 0.56468(14) 0.50751(13) 0.61192(8) 0.0242(3) Uani 1 1 d . . .
H15A H 0.5851(18) 0.4754(16) 0.6532(10) 0.029(5) Uiso 1 1 d . . .
H15B H 0.5087(19) 0.5458(16) 0.6154(9) 0.027(5) Uiso 1 1 d . . .
N15 N 0.68039(11) 0.58159(10) 0.60035(6) 0.0202(2) Uani 1 1 d . . .
C16 C 0.69233(13) 0.68134(11) 0.57768(7) 0.0186(3) Uani 1 1 d . . .
N16 N 0.79735(11) 0.70961(9) 0.54997(6) 0.0180(2) Uani 1 1 d . . .
O16 O 0.62520(10) 0.73828(8) 0.58369(5) 0.0234(2) Uani 1 1 d . . .
C17 C 0.85420(13) 0.82041(11) 0.53600(7) 0.0188(3) Uani 1 1 d . . .
H17A H 0.9434(19) 0.8362(16) 0.5449(9) 0.027(5) Uiso 1 1 d . . .
H17B H 0.8327(18) 0.8678(15) 0.5642(9) 0.024(5) Uiso 1 1 d . . .
N17 N 0.81451(11) 0.84376(10) 0.47068(6) 0.0198(2) Uani 1 1 d . . .
C18 C 0.72911(14) 0.89887(12) 0.45749(7) 0.0232(3) Uani 1 1 d . . .
N18 N 0.71684(13) 0.91594(11) 0.39250(6) 0.0265(3) Uani 1 1 d . . .
O18 O 0.67534(11) 0.93162(10) 0.49586(6) 0.0300(2) Uani 1 1 d . . .
C19 C 0.59831(18) 0.92167(16) 0.35749(9) 0.0353(4) Uani 1 1 d . . .
H19A H 0.5551(19) 0.9544(17) 0.3861(10) 0.034(5) Uiso 1 1 d . . .
H19B H 0.615(2) 0.9676(19) 0.3219(12) 0.048(6) Uiso 1 1 d . . .
O19 O 0.51894(11) 0.81545(11) 0.33231(6) 0.0359(3) Uani 1 1 d . . .
C20 C 0.57519(16) 0.76818(15) 0.28739(8) 0.0326(4) Uani 1 1 d . . .
H20A H 0.590(2) 0.8144(18) 0.2522(11) 0.041(6) Uiso 1 1 d . . .
H20B H 0.520(2) 0.6969(18) 0.2703(10) 0.035(5) Uiso 1 1 d . . .
O31 O 0.36283(14) 0.90170(13) 0.21090(9) 0.0482(4) Uani 1 1 d . . .
H31A H 0.342(3) 0.831(3) 0.2238(15) 0.071(9) Uiso 1 1 d . . .
H31B H 0.299(4) 0.921(3) 0.2068(18) 0.096(12) Uiso 1 1 d . . .
O32 O 0.07541(11) 0.41886(10) 0.71651(5) 0.0249(2) Uani 1 1 d . . .
H32A H 0.047(2) 0.371(2) 0.7391(13) 0.049(7) Uiso 1 1 d . . .
H32B H 0.104(2) 0.471(2) 0.7466(12) 0.040(6) Uiso 1 1 d . . .
O33 O 0.43342(11) 0.58843(10) 0.77875(6) 0.0262(2) Uani 1 1 d . . .
H33A H 0.405(2) 0.539(2) 0.7512(12) 0.037(6) Uiso 1 1 d . . .
H33B H 0.460(2) 0.639(2) 0.7553(14) 0.055(7) Uiso 1 1 d . . .
O34 O 0.27148(11) 0.30633(12) 0.82158(6) 0.0350(3) Uani 1 1 d . . .
H34A H 0.230(3) 0.235(3) 0.8049(17) 0.084(10) Uiso 1 1 d . . .
H34B H 0.229(2) 0.325(2) 0.8496(13) 0.050(7) Uiso 1 1 d . . .
O35 O 0.94113(13) 0.02839(11) 0.92215(6) 0.0346(3) Uani 1 1 d . . .
H35A H 1.017(3) 0.064(2) 0.9341(14) 0.075(9) Uiso 1 1 d . . .
H35B H 0.900(2) 0.048(2) 0.9496(12) 0.051(7) Uiso 1 1 d . . .
O36 O 0.53530(13) 0.75036(12) 0.70053(7) 0.0374(3) Uani 1 1 d . . .
H36A H 0.546(3) 0.738(2) 0.6627(15) 0.060(8) Uiso 1 1 d . . .
H36B H 0.540(3) 0.818(3) 0.7037(17) 0.093(12) Uiso 1 1 d . . .
O37 O 0.01874(13) 0.72884(11) 0.19929(6) 0.0338(3) Uani 1 1 d . . .
H37A H 0.047(3) 0.794(3) 0.2005(14) 0.059(8) Uiso 1 1 d . . .
H37B H 0.022(2) 0.717(2) 0.1594(14) 0.053(7) Uiso 1 1 d . . .
O38 O 0.21992(11) 0.18189(11) 0.12239(7) 0.0324(3) Uani 1 1 d . . .
H38A H 0.202(2) 0.2081(19) 0.1583(12) 0.043(6) Uiso 1 1 d . . .
H38B H 0.160(2) 0.119(2) 0.1055(12) 0.050(7) Uiso 1 1 d . . .
O39 O 0.74911(12) 0.29967(10) 0.74690(7) 0.0331(3) Uani 1 1 d . . .
H39A H 0.826(3) 0.301(2) 0.7660(14) 0.063(8) Uiso 1 1 d . . .
H39B H 0.739(3) 0.358(3) 0.7619(15) 0.069(9) Uiso 1 1 d . . .
O40 O 0.25223(12) 0.82531(11) 0.36637(7) 0.0356(3) Uani 1 1 d . . .
H40A H 0.292(4) 0.822(4) 0.406(2) 0.138(17) Uiso 1 1 d . . .
H40B H 0.275(3) 0.782(3) 0.3358(17) 0.087(10) Uiso 1 1 d . . .
O41 O 0.76582(12) 0.71387(10) 0.75297(6) 0.0312(3) Uani 1 1 d . . .
H41A H 0.688(3) 0.712(2) 0.7362(14) 0.059(8) Uiso 1 1 d . . .
H41B H 0.773(3) 0.654(3) 0.7379(15) 0.069(9) Uiso 1 1 d . . .
O42 O 0.85918(13) 0.05585(11) 0.79922(7) 0.0392(3) Uani 1 1 d . . .
H42A H 0.880(3) 0.046(2) 0.8469(16) 0.078(9) Uiso 1 1 d . . .
H42B H 0.869(3) 0.008(2) 0.7738(15) 0.072(9) Uiso 1 1 d . . .
O43 O 0.81755(14) 0.84568(12) 0.05021(8) 0.0458(3) Uani 1 1 d D . .
H43A H 0.793(4) 0.7743(16) 0.052(2) 0.137(16) Uiso 1 1 d D . .
H43B H 0.751(3) 0.863(3) 0.0321(19) 0.131(15) Uiso 1 1 d D . .
O44 O 0.87409(13) 0.90205(11) 0.70339(7) 0.0358(3) Uani 1 1 d . . .
H44A H 0.850(3) 0.836(3) 0.7188(15) 0.068(9) Uiso 1 1 d . . .
H44B H 0.801(4) 0.915(3) 0.6816(18) 0.102(12) Uiso 1 1 d . . .
O45 O 0.7628(2) 0.3013(3) 0.33026(14) 0.0407(6) Uani 0.58 1 d P A 1
H45A H 0.703(4) 0.229(3) 0.311(2) 0.105(13) Uiso 0.58 1 d P B 1
H45B H 0.722(3) 0.314(3) 0.3577(17) 0.081(10) Uiso 0.58 1 d P C 1
O46 O 0.7423(3) 0.2434(4) 0.3532(2) 0.0474(10) Uani 0.42 1 d P D 2
H46A H 0.722(3) 0.314(3) 0.3577(17) 0.081(10) Uiso 0.42 1 d P E 2
H46B H 0.703(4) 0.229(3) 0.311(2) 0.105(13) Uiso 0.42 1 d P F 2
O47 O 0.67180(16) 0.94916(12) 0.64210(8) 0.0413(3) Uani 0.90 1 d PD G 1
H47A H 0.648(3) 0.923(2) 0.6008(10) 0.079(11) Uiso 0.90 1 d PD H 1
H47B H 0.687(3) 1.0202(14) 0.6429(14) 0.071(10) Uiso 0.90 1 d PD I 1
O48 O 0.3045(3) 0.8245(2) 0.49527(12) 0.0426(6) Uani 0.55 1 d P J 1
O49 O 0.4074(5) 0.8884(4) 0.4825(3) 0.0394(12) Uani 0.25 1 d P K 2
O50 O 0.4501(17) 0.0300(15) 0.4266(9) 0.061(4) Uiso 0.10 1 d P L 3
O51 O 0.3102(18) 0.8425(15) 0.5441(10) 0.063(4) Uiso 0.10 1 d P M 3
O52 O 0.6383(15) 0.9456(13) 0.6925(8) 0.051(4) Uiso 0.10 1 d P N 3
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 O1 1.2263(17) . ?
C1 N2 1.3707(17) . ?
C1 N1 1.3813(18) . ?
C1A N8 1.4422(17) . ?
C1A N1 1.4534(17) . ?
C1A C1B 1.5587(19) . ?
C1A C2A 1.5778(18) . ?
C1B O1A 1.2115(18) . ?
C1B O1B 1.3051(17) . ?
N1 C10 1.4611(18) . ?
O1B H1B 0.90(3) . ?
C2 N2 1.4515(17) . ?
C2 N3 1.4573(17) . ?
C2 H2A 0.970(19) . ?
C2 H2B 0.990(17) . ?
C2A N7 1.4512(16) . ?
C2A N2 1.4518(17) . ?
C2A C2B 1.5499(18) . ?
C2B O2B 1.2019(18) . ?
C2B O2A 1.3156(17) . ?
O2A H2A1 0.90(3) . ?
C3 O3 1.2185(17) . ?
C3 N3 1.3689(17) . ?
C3 N4 1.3782(18) . ?
C3A N3 1.4532(16) . ?
C3A N6 1.4539(17) . ?
C3A C3B 1.5556(18) . ?
C3A C4A 1.5832(18) . ?
C3B O3A 1.2061(18) . ?
C3B O3B 1.3071(18) . ?
O3B H3B 0.81(3) . ?
C4 O4 1.425(2) . ?
C4 N4 1.4572(18) . ?
C4 H4A 0.98(2) . ?
C4 H4B 0.97(2) . ?
C4A N4 1.4482(17) . ?
C4A N5 1.4518(18) . ?
C4A C4B 1.5494(19) . ?
C4B O4B 1.2100(18) . ?
C4B O4A 1.3015(18) . ?
O4 C5 1.427(2) . ?
O4A H4A1 0.90(3) . ?
C5 N5 1.4572(19) . ?
C5 H5A 0.97(2) . ?
C5 H5B 0.95(2) . ?
N5 C6 1.3854(18) . ?
C6 O6 1.2104(18) . ?
C6 N6 1.3684(18) . ?
N6 C7 1.4571(17) . ?
C7 N7 1.4519(17) . ?
C7 H7A 0.99(2) . ?
C7 H7B 0.987(19) . ?
N7 C8 1.3844(18) . ?
C8 O8 1.2168(17) . ?
C8 N8 1.3772(18) . ?
N8 C9 1.4546(18) . ?
C9 O9 1.4247(19) . ?
C9 H9A 0.93(2) . ?
C9 H9B 1.00(2) . ?
O9 C10 1.4265(18) . ?
C10 H10A 0.97(2) . ?
C10 H10B 0.961(19) . ?
C11 O11 1.2155(18) . ?
C11 N12 1.3739(18) . ?
C11 N11 1.381(2) . ?
C11A N11 1.4442(18) . ?
C11A N18 1.454(2) . ?
C11A C11B 1.548(2) . ?
C11A C12A 1.580(2) . ?
C11B O11B 1.210(2) . ?
C11B O11A 1.3112(19) . ?
N11 C20 1.451(2) . ?
O11A H11A 0.92(3) . ?
C12 N13 1.4495(18) . ?
C12 N12 1.4530(19) . ?
C12 H12A 0.971(19) . ?
C12 H12B 0.945(19) . ?
C12A N17 1.4506(18) . ?
C12A N12 1.4557(18) . ?
C12A C12B 1.552(2) . ?
C12B O12A 1.2008(19) . ?
C12B O12B 1.3134(19) . ?
O12B H12C 0.82(2) . ?
C13 O13 1.2205(18) . ?
C13 N13 1.3707(18) . ?
C13 N14 1.3843(19) . ?
C13A N13 1.4483(17) . ?
C13A N16 1.4546(17) . ?
C13A C13B 1.5515(19) . ?
C13A C14A 1.5799(19) . ?
C13B O13B 1.2019(19) . ?
C13B O13A 1.3111(18) . ?
O13A H13A 0.96(3) . ?
C14 O14 1.4273(19) . ?
C14 N14 1.4602(19) . ?
C14 H14A 0.98(2) . ?
C14 H14B 0.95(2) . ?
C14A N15 1.4445(17) . ?
C14A N14 1.4547(18) . ?
C14A C14B 1.5559(19) . ?
C14B O14A 1.2093(18) . ?
C14B O14B 1.3029(18) . ?
O14 C15 1.425(2) . ?
O14B H14C 0.92(3) . ?
C15 N15 1.4530(18) . ?
C15 H15A 1.00(2) . ?
C15 H15B 0.92(2) . ?
N15 C16 1.3685(18) . ?
C16 O16 1.2221(17) . ?
C16 N16 1.3793(18) . ?
N16 C17 1.4503(18) . ?
C17 N17 1.4528(18) . ?
C17 H17A 0.97(2) . ?
C17 H17B 0.94(2) . ?
N17 C18 1.3702(19) . ?
C18 O18 1.2161(19) . ?
C18 N18 1.3871(19) . ?
N18 C19 1.465(2) . ?
C19 O19 1.424(2) . ?
C19 H19A 0.99(2) . ?
C19 H19B 0.98(2) . ?
O19 C20 1.427(2) . ?
C20 H20A 0.98(2) . ?
C20 H20B 0.96(2) . ?
O31 H31A 0.93(3) . ?
O31 H31B 0.82(4) . ?
O32 H32A 0.82(3) . ?
O32 H32B 0.85(3) . ?
O33 H33A 0.79(3) . ?
O33 H33B 0.85(3) . ?
O34 H34A 0.93(4) . ?
O34 H34B 0.88(3) . ?
O35 H35A 0.85(3) . ?
O35 H35B 0.87(3) . ?
O36 H36A 0.84(3) . ?
O36 H36B 0.85(4) . ?
O37 H37A 0.81(3) . ?
O37 H37B 0.85(3) . ?
O38 H38A 0.89(3) . ?
O38 H38B 0.91(3) . ?
O39 H39A 0.90(3) . ?
O39 H39B 0.84(3) . ?
O40 H40A 0.90(5) . ?
O40 H40B 0.95(4) . ?
O41 H41A 0.90(3) . ?
O41 H41B 0.85(3) . ?
O42 H42A 1.02(3) . ?
O42 H42B 0.84(3) . ?
O43 H43A 0.883(18) . ?
O43 H43B 0.891(18) . ?
O44 H44A 0.90(3) . ?
O44 H44B 0.95(4) . ?
O45 H45A 1.00(4) . ?
O45 H45B 0.83(4) . ?
O45 H46A 0.83(4) . ?
O45 H46B 1.00(4) . ?
O46 H45A 0.92(4) . ?
O46 H45B 1.00(4) . ?
O46 H46A 1.00(4) . ?
O46 H46B 0.92(4) . ?
O47 H47A 0.885(17) . ?
O47 H47B 0.879(17) . ?
