#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/09/4100944.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_4100944
loop_
_publ_author_name
'Isaacs, Lyle'
'Park, Sang-Kyu'
'Liu, Simin'
'Ko, Young Ho'
'Selvapalam, Narayanan'
'Kim, Youngkook'
'Kim, Hyunuk'
'Zavalij, Peter Y.'
'Kim, Ghyung-Hwa'
'Lee, Heung-Soo'
'Kim, Kimoon'
_publ_section_title
;
The Inverted Cucurbit[n]uril Family
;
_journal_issue                   51
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18000
_journal_page_last               18001
_journal_paper_doi               10.1021/ja056988k
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety         'C42 H42 N28 O14, C4 H8 O, 14(H2 O)'
_chemical_formula_sum            'C46 H78 N28 O29'
_chemical_formula_weight         1487.36
_chemical_name_common
'inverted cucurbit[7]uril tetrahydrofuran-clathrate tetradecahydrate'
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            18
_cell_length_a                   32.200(5)
_cell_length_b                   32.200(5)
_cell_length_c                   32.581(7)
_cell_measurement_temperature    100(2)
_cell_volume                     29255(8)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.520
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               4100944
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
O1 O 0.85675(10) 0.86810(10) 0.22510(8) 0.0282(8) Uani 1 1 d . . .
O2 O 0.77302(10) 0.74889(10) 0.11676(9) 0.0270(8) Uani 1 1 d . . .
O3 O 0.67231(9) 0.67608(9) 0.04781(8) 0.0235(8) Uani 1 1 d . . .
O4 O 0.55811(9) 0.67113(10) 0.05703(9) 0.0265(8) Uani 1 1 d . . .
O5 O 0.52801(10) 0.73604(10) 0.13705(8) 0.0288(8) Uani 1 1 d . . .
O6 O 0.60331(10) 0.82089(10) 0.21556(9) 0.0309(8) Uani 1 1 d . . .
O7 O 0.73213(11) 0.87459(11) 0.25130(8) 0.0319(8) Uani 1 1 d . . .
O8 O 0.91489(9) 1.01987(9) 0.10388(8) 0.0220(8) Uani 1 1 d . . .
O9 O 0.86111(9) 0.91950(9) 0.00081(8) 0.0231(8) Uani 1 1 d . . .
O10 O 0.75436(10) 0.85577(10) -0.06472(9) 0.0292(8) Uani 1 1 d . . .
O11 O 0.63451(10) 0.85448(10) -0.05149(9) 0.0312(8) Uani 1 1 d . . .
O12 O 0.58974(11) 0.91214(10) 0.03154(9) 0.0336(8) Uani 1 1 d . . .
O13 O 0.64306(9) 0.99619(10) 0.11154(8) 0.0233(8) Uani 1 1 d . . .
O14 O 0.76394(10) 1.02269(10) 0.12752(9) 0.0263(8) Uani 1 1 d . . .
N1 N 0.84169(13) 0.86868(12) 0.15587(10) 0.0264(9) Uani 1 1 d . . .
N2 N 0.84390(11) 0.81869(11) 0.10302(10) 0.0207(9) Uani 1 1 d . . .
N3 N 0.80426(11) 0.76964(11) 0.05144(9) 0.0198(9) Uani 1 1 d . . .
N4 N 0.73592(12) 0.72775(11) 0.00699(9) 0.0203(9) Uani 1 1 d . . .
N5 N 0.66194(11) 0.70290(11) -0.01458(9) 0.0204(9) Uani 1 1 d . . .
N6 N 0.58767(11) 0.70391(11) -0.00745(10) 0.0222(9) Uani 1 1 d . . .
N7 N 0.53913(12) 0.72314(11) 0.02505(10) 0.0249(9) Uani 1 1 d . . .
N8 N 0.50905(13) 0.75711(11) 0.07488(10) 0.0257(9) Uani 1 1 d . . .
N9 N 0.52268(12) 0.80426(11) 0.12851(10) 0.0247(9) Uani 1 1 d . . .
N10 N 0.56644(11) 0.85750(11) 0.18453(9) 0.0196(9) Uani 1 1 d . . .
N11 N 0.63548(11) 0.90331(11) 0.21754(10) 0.0192(9) Uani 1 1 d . . .
N12 N 0.71780(11) 0.93708(12) 0.23929(10) 0.0231(9) Uani 1 1 d . . .
N13 N 0.79234(12) 0.95183(12) 0.23650(10) 0.0261(9) Uani 1 1 d . . .
N14 N 0.83283(13) 0.91862(13) 0.19676(10) 0.0287(10) Uani 1 1 d . . .
N15 N 0.84602(11) 0.97563(11) 0.14167(10) 0.0224(9) Uani 1 1 d . . .
N16 N 0.87751(11) 0.93713(11) 0.10953(10) 0.0205(9) Uani 1 1 d . . .
N17 N 0.87950(11) 0.88723(11) 0.05610(9) 0.0174(9) Uani 1 1 d . . .
N18 N 0.83795(10) 0.83867(10) 0.00464(9) 0.0166(8) Uani 1 1 d . . .
N19 N 0.76772(11) 0.79682(11) -0.03858(10) 0.0216(9) Uani 1 1 d . . .
N20 N 0.69391(11) 0.77772(11) -0.05398(10) 0.0231(9) Uani 1 1 d . . .
N21 N 0.61772(11) 0.77600(12) -0.04965(11) 0.0280(10) Uani 1 1 d . . .
N22 N 0.56840(12) 0.79443(12) -0.01822(10) 0.0275(10) Uani 1 1 d . . .
N23 N 0.54081(12) 0.82979(12) 0.03333(9) 0.0252(9) Uani 1 1 d . . .
N24 N 0.53910(12) 0.87321(11) 0.08543(10) 0.0247(9) Uani 1 1 d . . .
N25 N 0.58341(11) 0.92670(11) 0.14160(10) 0.0240(9) Uani 1 1 d . . .
N26 N 0.64892(11) 0.97320(11) 0.17755(9) 0.0201(9) Uani 1 1 d . . .
N27 N 0.73228(11) 1.00203(11) 0.19293(9) 0.0193(9) Uani 1 1 d . . .
N28 N 0.80109(11) 1.00390(11) 0.17894(9) 0.0191(9) Uani 1 1 d . . .
C1 C 0.84501(14) 0.88445(15) 0.19541(13) 0.0245(11) Uani 1 1 d . . .
C2 C 0.85755(15) 0.83539(14) 0.14425(12) 0.0231(10) Uani 1 1 d . . .
H2A H 0.8929 0.8514 0.1468 0.028 Uiso 1 1 calc R . .
H2B H 0.8434 0.8077 0.1632 0.028 Uiso 1 1 calc R . .
C3 C 0.80360(14) 0.77614(13) 0.09259(12) 0.0186(10) Uani 1 1 d . . .
C4 C 0.77245(13) 0.72567(13) 0.03125(12) 0.0198(10) Uani 1 1 d . . .
H4A H 0.7567 0.7002 0.0522 0.024 Uiso 1 1 calc R . .
H4B H 0.7914 0.7167 0.0132 0.024 Uiso 1 1 calc R . .
C5 C 0.68774(13) 0.69966(13) 0.01622(12) 0.0185(10) Uani 1 1 d . . .
C6 C 0.61066(14) 0.67533(13) -0.01645(13) 0.0221(10) Uani 1 1 d . . .
H6A H 0.5991 0.6486 0.0035 0.027 Uiso 1 1 calc R . .
H6B H 0.6009 0.6612 -0.0442 0.027 Uiso 1 1 calc R . .
C7 C 0.56174(14) 0.69742(15) 0.02802(12) 0.0236(11) Uani 1 1 d . . .
C8 C 0.50051(15) 0.71534(15) 0.05184(13) 0.0272(11) Uani 1 1 d . . .
H8A H 0.4946 0.6894 0.0713 0.033 Uiso 1 1 calc R . .
H8B H 0.4711 0.7043 0.0352 0.033 Uiso 1 1 calc R . .
C9 C 0.52120(14) 0.76320(15) 0.11577(13) 0.0234(10) Uani 1 1 d . . .
C10 C 0.52349(14) 0.81486(14) 0.17220(12) 0.0229(10) Uani 1 1 d . . .
H10A H 0.4955 0.8186 0.1787 0.027 Uiso 1 1 calc R . .
H10B H 0.5204 0.7874 0.1883 0.027 Uiso 1 1 calc R . .
C11 C 0.60203(14) 0.85679(15) 0.20651(12) 0.0212(10) Uani 1 1 d . . .
C12 C 0.66725(13) 0.91206(14) 0.25188(12) 0.0208(10) Uani 1 1 d . . .
H12A H 0.6593 0.8811 0.2648 0.025 Uiso 1 1 calc R . .
H12B H 0.6623 0.9316 0.2726 0.025 Uiso 1 1 calc R . .
C13 C 0.74550(14) 0.91677(15) 0.24302(11) 0.0223(11) Uani 1 1 d . . .
C14 C 0.83151(14) 0.94205(16) 0.23490(12) 0.0253(11) Uani 1 1 d . . .
H14A H 0.8287 0.9213 0.2584 0.030 Uiso 1 1 calc R . .
H14B H 0.8621 0.9726 0.2379 0.030 Uiso 1 1 calc R . .
C15 C 0.81805(14) 0.92676(14) 0.15664(11) 0.0207(10) Uani 1 1 d . . .
H15 H 0.7828 0.9144 0.1551 0.025 Uiso 1 1 calc R . .
C16 C 0.83418(14) 0.89886(14) 0.12812(12) 0.0208(10) Uani 1 1 d . . .
H16 H 0.8093 0.8797 0.1070 0.025 Uiso 1 1 calc R . .
C17 C 0.87541(14) 0.84150(14) 0.06801(12) 0.0200(10) Uani 1 1 d . . .
H17 H 0.9075 0.8441 0.0717 0.024 Uiso 1 1 calc R . .
C18 C 0.84694(13) 0.80806(13) 0.03169(12) 0.0185(10) Uani 1 1 d . . .
H18 H 0.8659 0.7954 0.0175 0.022 Uiso 1 1 calc R . .
C19 C 0.74315(13) 0.74596(13) -0.03487(11) 0.0167(10) Uani 1 1 d . . .
H19 H 0.7577 0.7313 -0.0527 0.020 Uiso 1 1 calc R . .
C20 C 0.69091(13) 0.73092(13) -0.04872(12) 0.0211(10) Uani 1 1 d . . .
H20 H 0.6819 0.7120 -0.0748 0.025 Uiso 1 1 calc R . .
C21 C 0.57755(13) 0.72947(14) -0.03836(12) 0.0231(11) Uani 1 1 d . . .
H21 H 0.5620 0.7090 -0.0630 0.028 Uiso 1 1 calc R . .
C22 C 0.54332(14) 0.74291(14) -0.01601(12) 0.0223(10) Uani 1 1 d . . .
H22 H 0.5114 0.7285 -0.0300 0.027 Uiso 1 1 calc R . .
C23 C 0.50200(15) 0.79499(14) 0.05890(12) 0.0243(11) Uani 1 1 d . . .
H23 H 0.4701 0.7821 0.0452 0.029 Uiso 1 1 calc R . .
C24 C 0.50591(13) 0.82459(13) 0.09775(12) 0.0217(10) Uani 1 1 d . . .
H24 H 0.4741 0.8207 0.1054 0.026 Uiso 1 1 calc R . .
C25 C 0.57225(14) 0.90539(14) 0.18228(12) 0.0214(10) Uani 1 1 d . . .
H25 H 0.5443 0.9063 0.1947 0.026 Uiso 1 1 calc R . .
C26 C 0.61914(13) 0.93711(14) 0.20640(12) 0.0205(10) Uani 1 1 d . . .
H26 H 0.6131 0.9514 0.2313 0.025 Uiso 1 1 calc R . .
C27 C 0.74554(14) 0.98805(14) 0.23110(11) 0.0206(10) Uani 1 1 d . . .
H27 H 0.7449 1.0074 0.2549 0.025 Uiso 1 1 calc R . .
C28 C 0.79615(14) 0.99622(14) 0.22346(12) 0.0212(10) Uani 1 1 d . . .
H28 H 0.8212 1.0244 0.2391 0.025 Uiso 1 1 calc R . .
C29 C 0.84507(14) 1.01752(14) 0.15766(13) 0.0226(10) Uani 1 1 d . . .
H29A H 0.8724 1.0352 0.1766 0.027 Uiso 1 1 calc R . .
H29B H 0.8487 1.0392 0.1347 0.027 Uiso 1 1 calc R . .
C30 C 0.88263(14) 0.98131(14) 0.11719(11) 0.0181(10) Uani 1 1 d . . .
C31 C 0.90643(13) 0.93032(13) 0.07869(12) 0.0201(10) Uani 1 1 d . . .
H31A H 0.9199 0.9578 0.0595 0.024 Uiso 1 1 calc R . .
H31B H 0.9335 0.9297 0.0924 0.024 Uiso 1 1 calc R . .
C32 C 0.85988(14) 0.88530(15) 0.01891(12) 0.0213(11) Uani 1 1 d . . .
C33 C 0.82056(13) 0.82604(14) -0.03659(12) 0.0208(10) Uani 1 1 d . . .
H33A H 0.8346 0.8079 -0.0492 0.025 Uiso 1 1 calc R . .
H33B H 0.8313 0.8557 -0.0528 0.025 Uiso 1 1 calc R . .
C34 C 0.74038(14) 0.81443(15) -0.05321(12) 0.0211(11) Uani 1 1 d . . .
C35 C 0.65637(14) 0.78155(15) -0.07652(13) 0.0260(11) Uani 1 1 d . . .
H35A H 0.6708 0.8132 -0.0902 0.031 Uiso 1 1 calc R . .
H35B H 0.6430 0.7566 -0.0981 0.031 Uiso 1 1 calc R . .
C36 C 0.60935(14) 0.81239(15) -0.04109(12) 0.0222(11) Uani 1 1 d . . .
C37 C 0.54522(16) 0.82212(15) -0.00986(13) 0.0295(11) Uani 1 1 d . . .
H37A H 0.5128 0.8055 -0.0222 0.035 Uiso 1 1 calc R . .
H37B H 0.5636 0.8537 -0.0235 0.035 Uiso 1 1 calc R . .
C38 C 0.55973(15) 0.87559(15) 0.04902(13) 0.0270(11) Uani 1 1 d . . .
C39 C 0.54823(15) 0.91439(14) 0.10991(13) 0.0255(11) Uani 1 1 d . . .
H39A H 0.5589 0.9423 0.0915 0.031 Uiso 1 1 calc R . .
H39B H 0.5177 0.9081 0.1227 0.031 Uiso 1 1 calc R . .
C40 C 0.62771(14) 0.96809(14) 0.14050(12) 0.0198(10) Uani 1 1 d . . .
C41 C 0.69571(13) 1.01390(13) 0.18834(12) 0.0202(10) Uani 1 1 d . . .
H41A H 0.7055 1.0387 0.1667 0.024 Uiso 1 1 calc R . .
H41B H 0.6926 1.0280 0.2144 0.024 Uiso 1 1 calc R . .
C42 C 0.76587(14) 1.01073(13) 0.16247(13) 0.0219(10) Uani 1 1 d . . .
O1S O 0.73415(16) 0.88921(16) 0.07492(13) 0.0757(13) Uiso 1 1 d D A .
C1S C 0.6926(2) 0.8787(3) 0.0998(2) 0.089(2) Uiso 1 1 d D . .
C2S C 0.6547(7) 0.8538(8) 0.0709(6) 0.098(9) Uiso 0.34(2) 1 d PDU A 1
C3S C 0.6693(4) 0.8216(7) 0.0548(8) 0.087(8) Uiso 0.34(2) 1 d PDU A 1
C2S' C 0.6566(4) 0.8273(4) 0.0877(4) 0.103(5) Uiso 0.66(2) 1 d PDU A 2
C3S' C 0.6812(4) 0.8033(3) 0.0706(4) 0.085(4) Uiso 0.66(2) 1 d PDU A 2
C4S C 0.7211(2) 0.8456(2) 0.0511(2) 0.084(2) Uiso 1 1 d D . .
O1W O 1.0629(8) 1.1243(11) 0.3975(8) 0.090(5) Uani 0.228(8) 1 d PU . .
O1W' O 1.0322(8) 1.0912(10) 0.4222(7) 0.090(5) Uani 0.272(8) 1 d PU . .
O2W O 0.9799(8) 0.9127(5) 0.3078(5) 0.143(8) Uani 0.50 1 d PU . .
O2W' O 1.0009(14) 0.9299(11) 0.3114(12) 0.270(17) Uani 0.50 1 d PU . .
O3W O 0.9466(5) 1.0298(5) 0.4626(5) 0.137(5) Uani 0.50 1 d PU . .
O3W' O 1.0414(9) 1.0872(10) 0.4417(10) 0.248(16) Uani 0.50 1 d PU . .
O4W O 0.89991(15) 0.80618(14) 0.22613(12) 0.0407(11) Uani 0.764(6) 1 d PU . .
O4W' O 0.9401(5) 0.8634(5) 0.2418(4) 0.0407(11) Uani 0.236(6) 1 d PU . .
O5W O 0.9798(7) 0.9530(7) 0.1993(5) 0.0407(11) Uani 0.176(6) 1 d PU . .
O5W' O 1.0000 1.0000 0.1724(7) 0.119(9) Uani 0.471(19) 3 d SPU . .
O5W" O 0.9663(8) 0.9831(7) 0.1931(6) 0.0407(11) Uani 0.17 1 d PU . .
O6W O 0.7254(3) 0.8182(3) 0.31601(15) 0.053(4) Uani 0.72(4) 1 d PU . .
O6W' O 0.724(2) 0.838(2) 0.3220(19) 0.25(2) Uani 0.28(4) 1 d PU . .
O7W O 0.7505(10) 0.8885(12) 0.3770(9) 0.069(5) Uani 0.50 1 d PU . .
O7W' O 0.7689(10) 0.8896(12) 0.3760(9) 0.069(5) Uani 0.50 1 d PU . .
O8W O 0.6272(19) 0.7507(18) 0.3272(14) 0.101(10) Uani 0.50 1 d PU . .
O8W' O 0.6425(18) 0.7495(18) 0.3176(14) 0.101(10) Uani 0.50 1 d PU . .
O9W' O 0.842(2) 0.923(2) 0.348(2) 0.18(3) Uani 0.178(13) 1 d PU . .
O9W O 0.82443(18) 0.85890(16) 0.30851(16) 0.068(2) Uani 0.822(13) 1 d PU . .
O10W O 0.7328(4) 0.8252(3) 0.1799(3) 0.077(3) Uani 0.50 1 d PU . .
O11W O 0.75925(11) 0.75399(12) 0.20317(10) 0.0468(10) Uani 1 1 d U . .
O12W O 0.9064(4) 0.9218(4) 0.2996(4) 0.119(4) Uani 0.50 1 d PU . .
O13W O 0.86797(13) 0.74160(13) 0.15320(12) 0.0576(11) Uani 1 1 d U . .
O14W O 0.8530(7) 0.9330(5) 0.3622(7) 0.132(9) Uani 0.50 1 d PU . .
O15W O 0.88731(13) 0.68007(12) 0.19521(11) 0.0525(10) Uani 1 1 d U . .
O16W O 0.6404(5) 0.7741(5) 0.1530(5) 0.130(4) Uani 0.50 1 d PU . .
O17W O 0.7483(6) 0.8070(5) 0.2641(4) 0.132(4) Uani 0.50 1 d PU . .
O18W O 0.6732(7) 0.7913(7) 0.1861(6) 0.176(6) Uani 0.50 1 d PU . .
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
O1 C1 1.247(5) . ?
O2 C3 1.223(5) . ?
O3 C5 1.227(5) . ?
O4 C7 1.235(5) . ?
O5 C9 1.219(5) . ?
O6 C11 1.213(5) . ?
O7 C13 1.232(5) . ?
O8 C30 1.233(5) . ?
O9 C32 1.232(5) . ?
O10 C34 1.231(5) . ?
O11 C36 1.229(5) . ?
O12 C38 1.227(5) . ?
O13 C40 1.227(5) . ?
O14 C42 1.213(5) . ?
N1 C1 1.369(6) . ?
N1 C16 1.434(5) . ?
N1 C2 1.449(5) . ?
N2 C3 1.378(5) . ?
N2 C2 1.432(5) . ?
N2 C17 1.458(5) . ?
N3 C3 1.359(5) . ?
N3 C4 1.427(5) . ?
N3 C18 1.460(5) . ?
N4 C5 1.383(5) . ?
N4 C4 1.446(5) . ?
N4 C19 1.457(5) . ?
N5 C5 1.340(5) . ?
N5 C6 1.433(5) . ?
N5 C20 1.442(5) . ?
N6 C7 1.379(5) . ?
N6 C21 1.437(5) . ?
N6 C6 1.470(5) . ?
N7 C7 1.352(6) . ?
N7 C8 1.435(6) . ?
N7 C22 1.459(5) . ?
N8 C9 1.375(6) . ?
N8 C8 1.442(5) . ?
N8 C23 1.445(5) . ?
N9 C9 1.364(5) . ?
N9 C24 1.442(5) . ?
N9 C10 1.461(5) . ?
N10 C11 1.361(5) . ?
N10 C10 1.435(5) . ?
N10 C25 1.459(5) . ?
N11 C11 1.385(5) . ?
N11 C12 1.445(5) . ?
N11 C26 1.472(5) . ?
N12 C13 1.350(5) . ?
N12 C27 1.448(5) . ?
N12 C12 1.468(5) . ?
N13 C13 1.375(5) . ?
N13 C28 1.437(5) . ?
N13 C14 1.446(5) . ?
N14 C1 1.341(6) . ?
N14 C15 1.459(5) . ?
N14 C14 1.465(5) . ?
N15 C30 1.358(5) . ?
N15 C15 1.452(5) . ?
N15 C29 1.460(5) . ?
N16 C30 1.371(5) . ?
N16 C16 1.454(5) . ?
N16 C31 1.459(5) . ?
N17 C32 1.353(5) . ?
N17 C31 1.420(5) . ?
N17 C17 1.464(5) . ?
N18 C32 1.382(5) . ?
N18 C33 1.434(5) . ?
N18 C18 1.455(5) . ?
N19 C34 1.350(5) . ?
N19 C19 1.424(5) . ?
N19 C33 1.478(5) . ?
N20 C34 1.367(5) . ?
N20 C20 1.471(5) . ?
N20 C35 1.471(5) . ?
N21 C36 1.356(6) . ?
N21 C21 1.454(5) . ?
N21 C35 1.458(5) . ?
N22 C36 1.366(5) . ?
N22 C22 1.439(5) . ?
N22 C37 1.446(6) . ?
N23 C38 1.381(6) . ?
N23 C37 1.448(5) . ?
N23 C23 1.453(5) . ?
N24 C38 1.343(6) . ?
N24 C24 1.443(5) . ?
N24 C39 1.446(5) . ?
N25 C40 1.382(5) . ?
N25 C39 1.435(5) . ?
N25 C25 1.452(5) . ?
N26 C40 1.356(5) . ?
N26 C26 1.428(5) . ?
N26 C41 1.462(5) . ?
N27 C42 1.389(5) . ?
N27 C41 1.416(5) . ?
N27 C27 1.457(5) . ?
N28 C42 1.368(5) . ?
N28 C29 1.434(5) . ?
N28 C28 1.467(5) . ?
C15 C16 1.551(6) . ?
C17 C18 1.553(6) . ?
C19 C20 1.566(5) . ?
C21 C22 1.552(6) . ?
C23 C24 1.551(6) . ?
C25 C26 1.549(6) . ?
C27 C28 1.536(6) . ?
O1S C1S 1.452(7) . ?
O1S C4S 1.469(7) . ?
C1S C2S 1.430(10) . ?
C1S C2S' 1.523(9) . ?
C2S C3S 1.435(10) . ?
C3S C4S 1.449(10) . ?
C2S' C3S' 1.463(9) . ?
C3S' C4S 1.470(8) . ?
O1W O1W' 1.31(4) . ?
O1W O14W 1.33(3) 3_675 ?
O1W O3W' 1.77(4) . ?
O1W' O3W' 0.74(3) . ?
O2W O2W' 0.63(5) . ?
O4W O4W' 1.715(15) . ?
O5W O5W" 1.12(2) 2_765 ?
O5W O5W" 1.26(3) . ?
O5W O5W' 1.58(2) . ?
O5W' O5W" 1.16(2) 3_675 ?
O5W' O5W" 1.16(2) 2_765 ?
O5W' O5W" 1.16(2) . ?
O5W' O5W 1.58(2) 2_765 ?
O5W' O5W 1.58(2) 3_675 ?
O5W" O5W 1.12(2) 3_675 ?
O5W" O5W" 1.63(4) 3_675 ?
O5W" O5W" 1.63(4) 2_765 ?
O6W O6W' 0.71(8) . ?
O7W O7W' 0.58(3) . ?
O8W O8W' 0.60(7) . ?
O9W' O14W 0.57(8) . ?
O10W O18W 1.68(2) . ?
O14W O1W 1.33(3) 2_765 ?
O16W O18W 1.42(2) . ?
