#------------------------------------------------------------------------------
#$Date: 2022-09-15 02:29:21 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277856 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/09/4100976.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_4100976
loop_
_publ_author_name
'Liu, Simin'
'Zavalij, Peter Y.'
'Isaacs, Lyle'
_publ_section_title
;
 Cucurbit[10]uril.
;
_journal_issue                   48
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16798
_journal_page_last               16799
_journal_paper_doi               10.1021/ja056287n
_journal_volume                  127
_journal_year                    2005
_chemical_formula_moiety
'(C60 H60 N40 O20), (C17 H21 N7 O)2, I4, (H2 O) 32.94'
_chemical_formula_sum            'C94 H167.87 I4 N54 O54.94'
_chemical_formula_weight         3441.25
_chemical_name_common            'CB10 @ bis-diammonium tetraidodide hydrate'
_space_group_IT_number           58
_space_group_name_Hall           '-P 2 2n'
_space_group_name_H-M_alt        'P n n m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2 2n'
_symmetry_space_group_name_H-M   'P n n m'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.476(4)
_cell_length_b                   20.192(4)
_cell_length_c                   18.567(4)
_cell_measurement_temperature    233(2)
_cell_volume                     7302(3)
_diffrn_ambient_temperature      233(2)
_exptl_crystal_density_diffrn    1.565
_cod_data_source_file            4100976.cif
_cod_data_source_block           4100976
_cod_depositor_comments
;Adding full bibliography for
 /tmp/tmp-cod-update-bibliographies-19669/cifs/4100976.cif.
;
_cod_database_code               4100976
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'x-1/2, -y-1/2, z-1/2'
'-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
I1 I 0.01845(6) 0.31738(6) 0.0000 0.0726(4) Uani 1 2 d S . .
I2 I 0.80907(7) 0.49018(6) 0.0000 0.0738(4) Uani 1 2 d S . .
O1 O 0.8936(6) 0.1399(6) 0.0000 0.075(3) Uani 1 2 d S . .
O2 O 0.6611(7) 0.3409(7) 0.0000 0.103(5) Uani 1 2 d S . .
O3 O 0.8275(5) 0.0878(5) 0.1848(5) 0.085(3) Uani 1 1 d . . .
O4 O 0.6127(5) 0.3045(5) 0.1908(6) 0.104(3) Uani 1 1 d . . .
O5 O 0.6890(5) -0.0389(4) 0.2723(5) 0.085(3) Uani 1 1 d . . .
O6 O 0.4778(5) 0.1881(4) 0.2803(4) 0.075(2) Uani 1 1 d . . .
N1 N 0.5872(5) -0.0045(4) 0.3258(5) 0.061(2) Uani 1 1 d . . .
N2 N 0.7535(5) 0.1447(5) 0.2591(6) 0.075(3) Uani 1 1 d . . .
N3 N 0.8516(5) 0.2324(5) 0.0601(5) 0.067(3) Uani 1 1 d . . .
N4 N 0.8162(5) 0.2007(5) 0.1803(6) 0.074(3) Uani 1 1 d . . .
N5 N 0.6710(5) 0.0694(5) 0.3105(5) 0.067(3) Uani 1 1 d . . .
N6 N 0.5037(5) 0.0847(4) 0.3253(5) 0.061(2) Uani 1 1 d . . .
N7 N 0.5875(5) 0.1581(5) 0.3139(5) 0.066(3) Uani 1 1 d . . .
N8 N 0.7615(5) 0.3133(5) 0.0591(6) 0.071(3) Uani 1 1 d . . .
N9 N 0.6707(5) 0.2335(5) 0.2649(6) 0.080(3) Uani 1 1 d . . .
N10 N 0.7282(6) 0.2855(5) 0.1803(6) 0.081(3) Uani 1 1 d . . .
C1 C 0.8674(8) 0.1954(10) 0.0000 0.068(5) Uani 1 2 d S . .
C2 C 0.6530(7) 0.0036(6) 0.2991(7) 0.070(3) Uani 1 1 d . . .
C3 C 0.8007(6) 0.1391(6) 0.2041(7) 0.070(3) Uani 1 1 d . . .
C4 C 0.7420(6) 0.0911(7) 0.3085(7) 0.078(4) Uani 1 1 d . . .
H4A H 0.7557 0.1052 0.3569 0.094 Uiso 1 1 calc R . .
H4B H 0.7711 0.0536 0.2948 0.094 Uiso 1 1 calc R . .
C5 C 0.8734(6) 0.2133(7) 0.1306(7) 0.074(3) Uani 1 1 d . . .
H5A H 0.9024 0.2484 0.1507 0.089 Uiso 1 1 calc R . .
H5B H 0.9014 0.1731 0.1268 0.089 Uiso 1 1 calc R . .
C6 C 0.6195(6) 0.1042(5) 0.3516(6) 0.061(3) Uani 1 1 d . . .
H6 H 0.6374 0.1185 0.3989 0.073 Uiso 1 1 calc R . .
C7 C 0.5622(5) 0.0541(5) 0.3599(6) 0.059(3) Uani 1 1 d . . .
H7 H 0.5525 0.0458 0.4114 0.071 Uiso 1 1 calc R . .
C8 C 0.7805(7) 0.2514(6) 0.2188(7) 0.077(4) Uani 1 1 d . . .
H8A H 0.8130 0.2828 0.2414 0.093 Uiso 1 1 calc R . .
C9 C 0.8313(6) 0.2981(5) 0.0425(6) 0.064(3) Uani 1 1 d . . .
H9 H 0.8633 0.3315 0.0624 0.077 Uiso 1 1 calc R . .
C10 C 0.7397(7) 0.2128(6) 0.2763(6) 0.071(3) Uani 1 1 d . . .
H10 H 0.7555 0.2240 0.3255 0.085 Uiso 1 1 calc R . .
C11 C 0.5199(7) 0.1474(6) 0.3039(6) 0.067(3) Uani 1 1 d . . .
C12 C 0.7204(11) 0.3249(8) 0.0000 0.076(5) Uani 1 2 d S . .
C13 C 0.4355(6) 0.0693(5) 0.3483(7) 0.067(3) Uani 1 1 d . . .
H13A H 0.4039 0.1026 0.3290 0.081 Uiso 1 1 calc R . .
H13B H 0.4335 0.0718 0.4010 0.081 Uiso 1 1 calc R . .
C14 C 0.6158(7) 0.2235(6) 0.3177(7) 0.076(4) Uani 1 1 d . . .
H14A H 0.6341 0.2310 0.3662 0.091 Uiso 1 1 calc R . .
H14B H 0.5793 0.2559 0.3092 0.091 Uiso 1 1 calc R . .
C15 C 0.6654(8) 0.2776(7) 0.2091(8) 0.086(4) Uani 1 1 d . . .
C16 C 0.7414(7) 0.3378(6) 0.1308(7) 0.085(4) Uani 1 1 d . . .
H16A H 0.7782 0.3658 0.1500 0.102 Uiso 1 1 calc R . .
H16B H 0.7001 0.3652 0.1261 0.102 Uiso 1 1 calc R . .
O1A O 0.3802(7) 0.2871(6) 0.1421(7) 0.127(8) Uani 0.50 1 d PRDU A 1
C1A C 0.4182(8) 0.2406(8) 0.1317(5) 0.088(9) Uani 0.50 1 d PGDU A 1
N2A N 0.4860(8) 0.2525(7) 0.1121(9) 0.098(7) Uani 0.50 1 d PGDU A 1
C3A C 0.5304(6) 0.1997(9) 0.1000(11) 0.083(7) Uani 0.50 1 d PGDU A 1
N4A N 0.5069(8) 0.1350(8) 0.1075(10) 0.082(7) Uani 0.50 1 d PGDU A 1
C5A C 0.4392(9) 0.1231(7) 0.1271(11) 0.083(7) Uani 0.50 1 d PGDU A 1
N6A N 0.3948(7) 0.1759(9) 0.1392(10) 0.091(8) Uani 0.50 1 d PGDU A 1
H6A H 0.3524 0.1685 0.1514 0.17(17) Uiso 0.50 1 calc PR A 1
N1B N 0.5918(7) 0.2083(10) 0.0816(11) 0.090(6) Uani 0.50 1 d PDU . .
H1B H 0.6059 0.2491 0.0790 0.109 Uiso 0.50 1 calc PR A 1
C2B C 0.6398(5) 0.1591(6) 0.0648(9) 0.079(6) Uani 0.50 1 d PGDU A .
C3B C 0.6772(7) 0.1603(7) 0.0002(9) 0.081(5) Uani 1 2 d SGDU A 2
H3B H 0.6702 0.1945 -0.0334 0.098 Uiso 0.50 1 calc PR A 2
C4B C 0.7244(7) 0.1105(8) -0.0135(8) 0.074(6) Uani 0.50 1 d PGDU A 2
H4B1 H 0.7500 0.1113 -0.0564 0.088 Uiso 0.50 1 calc PR A 2
C5B C 0.7343(6) 0.0595(7) 0.0357(9) 0.085(7) Uani 0.50 1 d PGDU A 2
C6B C 0.6970(9) 0.0583(8) 0.0995(8) 0.104(10) Uani 0.50 1 d PGDU A 2
H6B H 0.7037 0.0238 0.1327 0.125 Uiso 0.50 1 calc PR A 2
C7B C 0.6497(8) 0.1081(9) 0.1140(7) 0.099(9) Uani 0.50 1 d PGDU A 2
H7B H 0.6244 0.1073 0.1571 0.119 Uiso 0.50 1 calc PR A 2
C8B C 0.7853(11) 0.0062(11) 0.0190(14) 0.102(11) Uani 0.50 1 d PDU A 2
H8B1 H 0.7668 -0.0366 0.0345 0.122 Uiso 0.50 1 calc PR A 2
H8B2 H 0.7927 0.0043 -0.0332 0.122 Uiso 0.50 1 calc PR A 2
N9B N 0.8495(10) 0.0177(11) 0.0542(14) 0.100(7) Uani 0.50 1 d PDU A 2
H9B1 H 0.8701 0.0532 0.0344 0.149 Uiso 0.50 1 calc PR A 2
H9B2 H 0.8766 -0.0181 0.0489 0.149 Uiso 0.50 1 calc PR A 2
H9B3 H 0.8422 0.0252 0.1013 0.149 Uiso 0.50 1 calc PR A 2
N1C N 0.4174(11) 0.0665(8) 0.1329(11) 0.100(7) Uani 0.50 1 d PDU . .
H1C H 0.3752 0.0643 0.1481 0.121 Uiso 0.50 1 calc PR A 1
C2C C 0.4471(9) 0.0046(7) 0.1198(8) 0.124(10) Uani 0.50 1 d PGDU A .
C3C C 0.5134(9) -0.0037(9) 0.0935(12) 0.124(10) Uani 0.50 1 d PGDU A 3
H3C H 0.5408 0.0335 0.0835 0.149 Uiso 0.50 1 calc PR A 3
C4C C 0.5391(8) -0.0671(11) 0.0820(12) 0.142(15) Uani 0.50 1 d PGDU A 3
H4C H 0.5839 -0.0727 0.0642 0.170 Uiso 0.50 1 calc PR A 3
C5C C 0.4985(11) -0.1221(9) 0.0968(9) 0.102(12) Uani 0.50 1 d PGDU A 3
C6C C 0.4323(10) -0.1137(8) 0.1231(10) 0.103(8) Uani 0.50 1 d PGDU A 3
H6C H 0.4048 -0.1509 0.1331 0.123 Uiso 0.50 1 calc PR A 3
C7C C 0.4066(8) -0.0504(9) 0.1346(9) 0.091(7) Uani 0.50 1 d PGDU A 3
H7C H 0.3618 -0.0447 0.1524 0.109 Uiso 0.50 1 calc PR A 3
C8C C 0.5267(17) -0.1901(13) 0.0842(14) 0.128(12) Uani 0.50 1 d PDU A 3
H8C1 H 0.4890 -0.2222 0.0851 0.153 Uiso 0.50 1 calc PR A 3
H8C2 H 0.5479 -0.1918 0.0364 0.153 Uiso 0.50 1 calc PR A 3
N9C N 0.5765(19) -0.2083(15) 0.1372(19) 0.128(14) Uani 0.50 1 d PDU A 3
H9C1 H 0.6187 -0.2075 0.1174 0.193 Uiso 0.50 1 calc PR A 3
H9C2 H 0.5674 -0.2493 0.1534 0.193 Uiso 0.50 1 calc PR A 3
H9C3 H 0.5748 -0.1794 0.1741 0.193 Uiso 0.50 1 calc PR A 3
O1W O 0.5329(10) 0.3804(12) 0.0743(14) 0.187(14) Uani 0.73(4) 1 d PU . .
O2W O 0.361(3) 0.366(3) 0.0000 0.209(17) Uani 0.50 2 d SPU . .
O3W O 0.199(7) 0.218(5) 0.0000 0.209(18) Uani 0.50 2 d SPU . .
O4W O 0.222(3) 0.322(3) 0.0000 0.209(17) Uani 0.50 2 d SPU . .
O5W O 0.2701(14) 0.1552(10) 0.1183(14) 0.273(11) Uani 1 1 d U . .
O7W O 0.084(4) 0.029(4) 0.276(4) 0.38(3) Uani 0.50 1 d PU . .
O8W O 0.8073(14) 0.9251(15) 0.1948(15) 0.316(14) Uani 1 1 d U . .
O9W O 0.084(4) 0.164(3) 0.0000 0.18(2) Uani 0.39(7) 2 d SPU . .
O10W O 0.366(3) 0.487(3) 0.0000 0.24(2) Uani 0.50 2 d SPU . .
O11W O 0.422(3) 0.431(4) 0.831(5) 0.39(4) Uani 0.50 1 d PU . .
O12W O 0.047(2) 0.061(2) 0.054(3) 0.20(2) Uani 0.39(3) 1 d PU . .
O13W O 0.288(3) 0.274(3) 0.0000 0.232(15) Uani 0.50 2 d SPU . .
O14W O 0.048(3) 0.095(3) 0.180(4) 0.32(2) Uani 0.50 1 d PU . .
O15W O 0.206(6) 0.193(4) 0.0000 0.20(2) Uani 0.50 2 d SPU . .
O16W O 0.386(2) 0.338(2) 0.139(3) 0.232(17) Uani 0.50 1 d PU . .
O17W O 0.368(3) 0.514(3) -0.096(4) 0.25(3) Uani 0.40(5) 1 d PU . .
O18W O 0.265(4) 0.350(3) 0.0000 0.220(16) Uani 0.50 2 d SPU . .
O19W O 0.058(4) 0.155(3) 0.055(6) 0.18(2) Uani 0.26(4) 1 d PU . .
O20W O -0.004(3) 0.131(3) 0.247(4) 0.30(2) 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 1.23(2) . ?
O2 C12 1.20(2) . ?
O3 C3 1.214(14) . ?
O4 C15 1.210(16) . ?
O5 C2 1.215(14) . ?
O6 C11 1.242(13) . ?
N1 C2 1.385(16) . ?
N1 C7 1.428(14) . ?
N1 C13 1.441(14) 2_655 ?
N2 C3 1.379(15) . ?
N2 C4 1.437(15) . ?
N2 C10 1.437(15) . ?
N3 C1 1.378(15) . ?
N3 C9 1.421(14) . ?
N3 C5 1.429(15) . ?
N4 C3 1.353(15) . ?
N4 C8 1.430(15) . ?
N4 C5 1.468(14) . ?
N5 C2 1.390(15) . ?
N5 C6 1.444(14) . ?
N5 C4 1.450(15) . ?
N6 C11 1.363(15) . ?
N6 C13 1.430(14) . ?
N6 C7 1.445(13) . ?
N7 C11 1.348(15) . ?
N7 C14 1.431(15) . ?
N7 C6 1.436(13) . ?
N8 C12 1.379(15) . ?
N8 C9 1.426(15) . ?
N8 C16 1.474(15) . ?
N9 C15 1.370(17) . ?
N9 C10 1.424(16) . ?
N9 C14 1.464(15) . ?
N10 C15 1.343(16) . ?
N10 C8 1.422(16) . ?
N10 C16 1.424(14) . ?
C1 N3 1.378(15) 6 ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C6 C7 1.514(15) . ?
C6 H6 0.9900 . ?
C7 H7 0.9900 . ?
C8 C10 1.540(16) . ?
C8 H8A 0.9900 . ?
C9 C9 1.58(2) 6 ?
C9 H9 0.9900 . ?
C10 H10 0.9900 . ?
C12 N8 1.379(15) 6 ?
C13 N1 1.441(14) 2_655 ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
O1A C1A 1.211(17) . ?
C1A N2A 1.3900 . ?
C1A N6A 1.3900 . ?
N2A C3A 1.3900 . ?
C3A N1B 1.256(15) . ?
C3A N4A 1.3900 . ?
N4A C5A 1.3900 . ?
C5A N1C 1.225(15) . ?
C5A N6A 1.3900 . ?
N6A O5W 2.49(3) . ?
N6A H6A 0.8700 . ?
N1B C2B 1.399(18) . ?
N1B H1B 0.8700 . ?
C2B C3B 1.4033 . ?
C2B C7B 1.3900 . ?
C3B C4B 1.3871 . ?
C3B H3B 0.9400 . ?
C4B C5B 1.3900 . ?
C4B H4B1 0.9400 . ?
C5B C6B 1.3900 . ?
C5B C8B 1.50(2) . ?
C6B C7B 1.3900 . ?
C6B H6B 0.9400 . ?
C7B H7B 0.9400 . ?
C8B N9B 1.43(2) . ?
C8B H8B1 0.9800 . ?
C8B H8B2 0.9800 . ?
N9B H9B1 0.9000 . ?
N9B H9B2 0.9000 . ?
N9B H9B3 0.9000 . ?
N1C C2C 1.398(18) . ?
N1C H1C 0.8700 . ?
C2C C3C 1.3900 . ?
C2C C7C 1.3900 . ?
C3C C4C 1.3900 . ?
C3C H3C 0.9400 . ?
C4C C5C 1.3900 . ?
C4C H4C 0.9400 . ?
C5C C6C 1.3900 . ?
C5C C8C 1.50(2) . ?
C6C C7C 1.3900 . ?
C6C H6C 0.9400 . ?
C7C H7C 0.9400 . ?
C8C N9C 1.43(2) . ?
C8C H8C1 0.9800 . ?
C8C H8C2 0.9800 . ?
N9C H9C1 0.9000 . ?
N9C H9C2 0.9000 . ?
N9C H9C3 0.9000 . ?
