#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/04/4100427.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_4100427
loop_
_publ_author_name
'Kang Sung-Ok'
'Powell, Douglas'
'Bowman-James, Kristin'
_publ_section_title
;
Anion Binding Motifs:  Topicity and Charge in Amidocryptands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety
'(C39 H51 N11 O6) 2+, (Cl)2 1-, (H2 O), (C H4 O)2'
_chemical_formula_sum            'C41 H61 Cl2 N11 O9'
_chemical_formula_weight         922.91
_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                92.877(16)
_cell_angle_beta                 105.566(15)
_cell_angle_gamma                98.843(16)
_cell_formula_units_Z            2
_cell_length_a                   11.968(9)
_cell_length_b                   13.961(9)
_cell_length_c                   15.856(12)
_cell_measurement_temperature    293(2)
_cell_volume                     2510(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.221
_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               4100427
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
Cl1 Cl 0.38699(11) 0.26136(11) 0.20894(8) 0.0775(5) Uani 1 1 d . . .
Cl2 Cl 0.34531(11) 0.56682(10) 0.36063(9) 0.0696(4) Uani 1 1 d . . .
O1 O 0.7116(5) 0.2575(4) 0.0005(3) 0.134(2) Uani 1 1 d . . .
O2 O 0.1857(3) 0.4471(3) -0.0726(2) 0.0907(13) Uani 1 1 d . . .
O3 O 0.3179(4) 0.9246(3) 0.2282(3) 0.1145(16) Uani 1 1 d . . .
O4 O 0.7894(3) 0.6615(3) 0.3141(2) 0.0780(11) Uani 1 1 d . . .
O5 O 0.3213(4) 0.0003(3) 0.5192(3) 0.1189(17) Uani 1 1 d . . .
O6 O -0.0655(3) 0.3360(3) 0.4982(2) 0.0727(10) Uani 1 1 d . . .
N1 N 0.6262(3) 0.2695(3) 0.3576(2) 0.0538(11) Uani 1 1 d . . .
H1 H 0.5484 0.2636 0.3286 0.065 Uiso 1 1 calc R . .
C2 C 0.6908(4) 0.2563(4) 0.2895(3) 0.0651(15) Uani 1 1 d . . .
H2A H 0.7736 0.2590 0.3190 0.078 Uiso 1 1 calc R . .
H2B H 0.6843 0.3098 0.2527 0.078 Uiso 1 1 calc R . .
C3 C 0.6443(5) 0.1604(4) 0.2310(4) 0.0732(16) Uani 1 1 d . . .
H3A H 0.6823 0.1093 0.2594 0.088 Uiso 1 1 calc R . .
H3B H 0.5603 0.1426 0.2229 0.088 Uiso 1 1 calc R . .
C4 C 0.6675(5) 0.1691(4) 0.1423(4) 0.0870(18) Uani 1 1 d . . .
H4A H 0.7504 0.1940 0.1507 0.104 Uiso 1 1 calc R . .
H4B H 0.6490 0.1052 0.1100 0.104 Uiso 1 1 calc R . .
N5 N 0.5968(4) 0.2343(3) 0.0912(3) 0.0790(14) Uani 1 1 d . . .
H5 H 0.5364 0.2484 0.1054 0.095 Uiso 1 1 calc R . .
C6 C 0.6256(6) 0.2715(4) 0.0230(4) 0.0791(17) Uani 1 1 d . . .
C7 C 0.5435(5) 0.3337(4) -0.0279(3) 0.0635(14) Uani 1 1 d . . .
N8 N 0.4426(4) 0.3393(3) -0.0064(2) 0.0644(11) Uani 1 1 d . . .
C9 C 0.5747(5) 0.3845(4) -0.0935(4) 0.0729(16) Uani 1 1 d . . .
H9 H 0.6444 0.3786 -0.1071 0.087 Uiso 1 1 calc R . .
C10 C 0.5019(6) 0.4436(4) -0.1382(3) 0.0763(16) Uani 1 1 d . . .
H10 H 0.5219 0.4787 -0.1820 0.092 Uiso 1 1 calc R . .
C11 C 0.3992(5) 0.4497(4) -0.1172(3) 0.0708(16) Uani 1 1 d . . .
H11 H 0.3490 0.4897 -0.1463 0.085 Uiso 1 1 calc R . .
C12 C 0.3706(5) 0.3963(4) -0.0524(3) 0.0627(15) Uani 1 1 d . . .
C13 C 0.2595(5) 0.4016(4) -0.0282(4) 0.0689(15) Uani 1 1 d . . .
N14 N 0.2452(4) 0.3586(3) 0.0416(3) 0.0719(13) Uani 1 1 d . . .
H14 H 0.2982 0.3265 0.0678 0.086 Uiso 1 1 calc R . .
C15 C 0.1471(5) 0.3624(4) 0.0760(4) 0.0826(18) Uani 1 1 d . . .
H15A H 0.1412 0.3108 0.1142 0.099 Uiso 1 1 calc R . .
H15B H 0.0750 0.3524 0.0281 0.099 Uiso 1 1 calc R . .
C16 C 0.1629(5) 0.4646(4) 0.1296(4) 0.0878(18) Uani 1 1 d . . .
H16A H 0.2390 0.4775 0.1734 0.105 Uiso 1 1 calc R . .
H16B H 0.1605 0.5155 0.0900 0.105 Uiso 1 1 calc R . .
C17 C 0.0683(5) 0.4655(4) 0.1736(4) 0.0861(18) Uani 1 1 d . . .
H17A H 0.0642 0.4087 0.2062 0.103 Uiso 1 1 calc R . .
H17B H -0.0064 0.4602 0.1289 0.103 Uiso 1 1 calc R . .
N18 N 0.0848(3) 0.5545(3) 0.2349(3) 0.0639(12) Uani 1 1 d . . .
H18 H 0.1541 0.5579 0.2774 0.077 Uiso 1 1 calc R . .
C19 C 0.0926(5) 0.6455(4) 0.1864(4) 0.0740(16) Uani 1 1 d . . .
H19A H 0.1626 0.6504 0.1660 0.089 Uiso 1 1 calc R . .
H19B H 0.0253 0.6364 0.1347 0.089 Uiso 1 1 calc R . .
C20 C 0.0967(5) 0.7417(5) 0.2366(4) 0.0917(19) Uani 1 1 d . . .
H20A H 0.0884 0.7907 0.1952 0.110 Uiso 1 1 calc R . .
H20B H 0.0288 0.7357 0.2595 0.110 Uiso 1 1 calc R . .
C21 C 0.2027(5) 0.7778(5) 0.3103(4) 0.0905(19) Uani 1 1 d . . .
H21A H 0.1988 0.8432 0.3316 0.109 Uiso 1 1 calc R . .
H21B H 0.2023 0.7370 0.3579 0.109 Uiso 1 1 calc R . .
N22 N 0.3125(4) 0.7797(3) 0.2882(3) 0.0746(13) Uani 1 1 d . . .
H22 H 0.3479 0.7307 0.2991 0.090 Uiso 1 1 calc R . .
C23 C 0.3625(5) 0.8522(5) 0.2521(4) 0.0745(16) Uani 1 1 d . . .
C24 C 0.4820(5) 0.8420(4) 0.2398(4) 0.0682(15) Uani 1 1 d . . .
N25 N 0.5341(4) 0.7718(3) 0.2812(3) 0.0602(11) Uani 1 1 d . . .
C26 C 0.5323(6) 0.8996(4) 0.1875(4) 0.0893(19) Uani 1 1 d . . .
H26 H 0.4948 0.9477 0.1594 0.107 Uiso 1 1 calc R . .
C27 C 0.6400(6) 0.8850(5) 0.1771(4) 0.097(2) Uani 1 1 d . . .
H27 H 0.6754 0.9233 0.1419 0.116 Uiso 1 1 calc R . .
C28 C 0.6949(5) 0.8129(4) 0.2196(4) 0.0760(16) Uani 1 1 d . . .
H28 H 0.7668 0.8014 0.2131 0.091 Uiso 1 1 calc R . .
C29 C 0.6386(5) 0.7589(4) 0.2718(3) 0.0603(14) Uani 1 1 d . . .
C30 C 0.6945(5) 0.6779(4) 0.3191(3) 0.0607(14) Uani 1 1 d . . .
N31 N 0.6292(4) 0.6289(3) 0.3648(3) 0.0612(11) Uani 1 1 d . . .
H31 H 0.5641 0.6467 0.3667 0.073 Uiso 1 1 calc R . .
C32 C 0.6646(5) 0.5475(4) 0.4109(3) 0.0694(15) Uani 1 1 d . . .
H32A H 0.6317 0.5427 0.4605 0.083 Uiso 1 1 calc R . .
H32B H 0.7497 0.5591 0.4339 0.083 Uiso 1 1 calc R . .
C33 C 0.6256(4) 0.4521(3) 0.3536(3) 0.0587(14) Uani 1 1 d . . .
H33A H 0.6596 0.4555 0.3045 0.070 Uiso 1 1 calc R . .
H33B H 0.5405 0.4398 0.3302 0.070 Uiso 1 1 calc R . .
C34 C 0.6646(4) 0.3700(3) 0.4071(3) 0.0575(13) Uani 1 1 d . . .
H34A H 0.7499 0.3827 0.4287 0.069 Uiso 1 1 calc R . .
H34B H 0.6338 0.3703 0.4578 0.069 Uiso 1 1 calc R . .
C35 C 0.6378(4) 0.1917(4) 0.4208(3) 0.0623(14) Uani 1 1 d . . .
H35A H 0.6337 0.1297 0.3886 0.075 Uiso 1 1 calc R . .
H35B H 0.7143 0.2072 0.4639 0.075 Uiso 1 1 calc R . .
C36 C 0.5429(4) 0.1824(4) 0.4677(3) 0.0699(15) Uani 1 1 d . . .
H36A H 0.5279 0.2468 0.4816 0.084 Uiso 1 1 calc R . .
H36B H 0.5708 0.1545 0.5226 0.084 Uiso 1 1 calc R . .
C37 C 0.4277(4) 0.1190(4) 0.4130(3) 0.0666(15) Uani 1 1 d . . .
H37A H 0.4113 0.1350 0.3526 0.080 Uiso 1 1 calc R . .
H37B H 0.4364 0.0510 0.4134 0.080 Uiso 1 1 calc R . .
N38 N 0.3290(3) 0.1327(3) 0.4468(3) 0.0697(12) Uani 1 1 d . . .
H38 H 0.2965 0.1826 0.4325 0.084 Uiso 1 1 calc R . .
C39 C 0.2857(5) 0.0745(5) 0.4979(4) 0.0662(15) Uani 1 1 d . . .
C40 C 0.1838(4) 0.1047(4) 0.5244(3) 0.0537(13) Uani 1 1 d . . .
N41 N 0.1437(3) 0.1827(3) 0.4899(2) 0.0521(10) Uani 1 1 d . . .
C42 C 0.1358(5) 0.0539(4) 0.5811(3) 0.0663(15) Uani 1 1 d . . .
H42 H 0.1674 0.0015 0.6057 0.080 Uiso 1 1 calc R . .
C43 C 0.0388(5) 0.0818(4) 0.6016(4) 0.0753(16) Uani 1 1 d . . .
H43 H 0.0036 0.0478 0.6394 0.090 Uiso 1 1 calc R . .
C44 C -0.0037(4) 0.1603(4) 0.5652(3) 0.0630(14) Uani 1 1 d . . .
H44 H -0.0696 0.1795 0.5767 0.076 Uiso 1 1 calc R . .
C45 C 0.0514(4) 0.2100(3) 0.5117(3) 0.0498(12) Uani 1 1 d . . .
C46 C 0.0147(4) 0.3028(4) 0.4768(3) 0.0551(13) Uani 1 1 d . . .
N47 N 0.0743(3) 0.3464(3) 0.4253(3) 0.0608(11) Uani 1 1 d . . .
H47 H 0.1194 0.3143 0.4056 0.073 Uiso 1 1 calc R . .
C48 C 0.0682(4) 0.4448(4) 0.4001(3) 0.0621(14) Uani 1 1 d . . .
H48A H 0.1411 0.4708 0.3871 0.075 Uiso 1 1 calc R . .
H48B H 0.0627 0.4852 0.4498 0.075 Uiso 1 1 calc R . .
C49 C -0.0346(4) 0.4524(4) 0.3208(3) 0.0762(17) Uani 1 1 d . . .
H49A H -0.0461 0.3975 0.2776 0.091 Uiso 1 1 calc R . .
H49B H -0.1059 0.4494 0.3393 0.091 Uiso 1 1 calc R . .
C50 C -0.0140(4) 0.5457(4) 0.2790(3) 0.0756(17) Uani 1 1 d . . .
H50A H 0.0033 0.5999 0.3239 0.091 Uiso 1 1 calc R . .
H50B H -0.0864 0.5517 0.2355 0.091 Uiso 1 1 calc R . .
O1S O 0.2926(4) 0.3320(3) 0.3645(3) 0.1032(14) Uani 1 1 d D . .
H1SA H 0.298(6) 0.308(4) 0.310(2) 0.124 Uiso 1 1 d D . .
H1SB H 0.310(5) 0.3984(15) 0.371(4) 0.124 Uiso 1 1 d 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
O1 C6 1.214(6) . ?
O2 C13 1.251(6) . ?
O3 C23 1.242(6) . ?
O4 C30 1.214(6) . ?
O5 C39 1.209(6) . ?
O6 C46 1.244(5) . ?
N1 C2 1.508(6) . ?
N1 C35 1.511(5) . ?
N1 C34 1.514(6) . ?
N1 H1 0.9100 . ?
C2 C3 1.527(7) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.511(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 N5 1.464(6) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
N5 C6 1.327(7) . ?
N5 H5 0.8600 . ?
C6 C7 1.510(7) . ?
C7 N8 1.352(6) . ?
C7 C9 1.388(7) . ?
N8 C12 1.356(6) . ?
C9 C10 1.376(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.370(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.384(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.491(7) . ?
C13 N14 1.322(6) . ?
N14 C15 1.428(6) . ?
N14 H14 0.8600 . ?
C15 C16 1.583(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.482(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N18 1.493(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
N18 C50 1.520(6) . ?
N18 C19 1.521(6) . ?
N18 H18 0.9100 . ?
C19 C20 1.514(7) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.476(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 N22 1.445(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
N22 C23 1.329(7) . ?
N22 H22 0.8600 . ?
C23 C24 1.522(8) . ?
C24 N25 1.347(6) . ?
C24 C26 1.372(7) . ?
N25 C29 1.336(6) . ?
C26 C27 1.385(8) . ?
C26 H26 0.9300 . ?
C27 C28 1.390(8) . ?
C27 H27 0.9300 . ?
C28 C29 1.384(7) . ?
C28 H28 0.9300 . ?
C29 C30 1.528(7) . ?
C30 N31 1.339(6) . ?
N31 C32 1.440(6) . ?
N31 H31 0.8600 . ?
C32 C33 1.509(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C34 1.518(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.509(6) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 C37 1.532(7) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C37 N38 1.455(6) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
N38 C39 1.322(6) . ?
N38 H38 0.8600 . ?
C39 C40 1.502(7) . ?
C40 N41 1.340(6) . ?
C40 C42 1.363(6) . ?
N41 C45 1.344(5) . ?
C42 C43 1.391(7) . ?
C42 H42 0.9300 . ?
C43 C44 1.367(7) . ?
C43 H43 0.9300 . ?
C44 C45 1.362(6) . ?
C44 H44 0.9300 . ?
C45 C46 1.513(7) . ?
C46 N47 1.333(6) . ?
N47 C48 1.456(6) . ?
N47 H47 0.8600 . ?
C48 C49 1.527(6) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 C50 1.507(7) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
O1S H1SA 0.93(2) . ?
O1S H1SB 0.91(2) . ?
