#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/07/7100731.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_7100731
loop_
_publ_author_name
'P. D. Beer'
'Andrew R. Cowley'
'Michael Lankshear'
_publ_section_title
;
Cooperative AND receptors for ion-pairs
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515634c
_journal_year                    2006
_chemical_formula_moiety         ' C52 H56 N2 O10, C2 H3 N '
_chemical_formula_sum            'C54 H59 N3 O10'
_chemical_formula_weight         910.08
_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                102.137(3)
_cell_angle_beta                 94.601(3)
_cell_angle_gamma                101.430(3)
_cell_formula_units_Z            2
_cell_length_a                   10.0261(3)
_cell_length_b                   12.5372(4)
_cell_length_c                   20.4416(6)
_cell_measurement_temperature    150
_cell_volume                     2442.24(14)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.237
_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_original_formula_sum        ' C54 H59 N3 O10 '
_cod_database_code               7100731
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_occupancy
_atom_site_adp_type
C1 C 0.3698(2) 0.21942(18) 0.39791(11) 0.0311 1.0000 Uani
C2 C 0.3656(2) 0.30909(17) 0.45839(10) 0.0312 1.0000 Uani
C3 C 0.3865(2) 0.29013(19) 0.51986(10) 0.0358 1.0000 Uani
C4 C 0.4068(2) 0.1816(2) 0.52978(11) 0.0380 1.0000 Uani
C5 C 0.3907(2) 0.08944(19) 0.46994(12) 0.0357 1.0000 Uani
C6 C 0.3760(2) 0.10508(17) 0.40702(11) 0.0309 1.0000 Uani
C7 C 0.3781(2) 0.01705(18) 0.34491(11) 0.0351 1.0000 Uani
C8 C 0.2353(2) -0.00138(16) 0.23419(10) 0.0312 1.0000 Uani
C9 C 0.2445(2) -0.02268(17) 0.29814(11) 0.0324 1.0000 Uani
C10 C 0.1301(2) -0.08674(18) 0.31746(11) 0.0337 1.0000 Uani
C11 C 0.0075(2) -0.12943(17) 0.27476(11) 0.0335 1.0000 Uani
C12 C 0.0004(2) -0.10085(18) 0.21253(11) 0.0351 1.0000 Uani
C13 C 0.1112(2) -0.03762(17) 0.19114(10) 0.0334 1.0000 Uani
C14 C 0.0990(2) -0.00748(18) 0.12305(11) 0.0377 1.0000 Uani
C15 C 0.0423(2) 0.18262(18) 0.16736(10) 0.0320 1.0000 Uani
C16 C 0.1315(2) 0.11702(17) 0.12898(10) 0.0323 1.0000 Uani
C17 C 0.2349(2) 0.17025(18) 0.10249(11) 0.0349 1.0000 Uani
C18 C 0.2672(2) 0.29229(19) 0.11335(10) 0.0345 1.0000 Uani
C19 C 0.1886(2) 0.35611(18) 0.15745(11) 0.0360 1.0000 Uani
C20 C 0.0841(2) 0.30708(18) 0.18472(10) 0.0316 1.0000 Uani
C21 C 0.0052(2) 0.3713(2) 0.23244(11) 0.0380 1.0000 Uani
C22 C 0.1589(2) 0.40267(17) 0.34214(10) 0.0322 1.0000 Uani
C23 C 0.0318(2) 0.35661(19) 0.30383(11) 0.0343 1.0000 Uani
C24 C -0.0689(2) 0.2922(2) 0.33118(11) 0.0383 1.0000 Uani
C25 C -0.0465(2) 0.2742(2) 0.39563(11) 0.0386 1.0000 Uani
C26 C 0.0824(2) 0.3216(2) 0.43187(11) 0.0367 1.0000 Uani
C27 C 0.1871(2) 0.38333(18) 0.40591(10) 0.0322 1.0000 Uani
C28 C 0.3314(2) 0.41427(18) 0.44394(11) 0.0345 1.0000 Uani
O1 O 0.37034(18) 0.23906(13) 0.34210(8) 0.0434 1.0000 Uani
O2 O 0.4380(2) 0.16729(16) 0.58612(8) 0.0548 1.0000 Uani
O3 O -0.06432(16) 0.13436(14) 0.18327(8) 0.0432 1.0000 Uani
O4 O 0.36203(17) 0.34107(13) 0.08775(8) 0.0431 1.0000 Uani
O5 O 0.34969(15) 0.05596(12) 0.21186(7) 0.0355 1.0000 Uani
C29 C 0.4346(3) -0.01846(19) 0.18445(12) 0.0404 1.0000 Uani
C30 C 0.5646(3) 0.0458(2) 0.16850(12) 0.0425 1.0000 Uani
O6 O 0.53970(17) 0.08893(15) 0.11100(8) 0.0446 1.0000 Uani
C31 C 0.6584(3) 0.1048(2) 0.07748(13) 0.0490 1.0000 Uani
C32 C 0.6321(3) 0.1614(2) 0.02128(12) 0.0482 1.0000 Uani
N1 N 0.6399(2) 0.28067(17) 0.04475(10) 0.0414 1.0000 Uani
C33 C 0.7594(3) 0.3555(2) 0.05079(12) 0.0458 1.0000 Uani
O7 O 0.8681(2) 0.32595(19) 0.04389(11) 0.0712 1.0000 Uani
C34 C 0.6382(2) 0.51735(19) 0.07725(11) 0.0368 1.0000 Uani
C35 C 0.7542(2) 0.4768(2) 0.06199(11) 0.0416 1.0000 Uani
C36 C 0.8694(3) 0.5513(3) 0.05212(13) 0.0552 1.0000 Uani
C37 C 0.8675(3) 0.6618(3) 0.05453(14) 0.0600 1.0000 Uani
C38 C 0.7516(3) 0.7006(2) 0.06875(12) 0.0497 1.0000 Uani
C39 C 0.6358(2) 0.6290(2) 0.08118(10) 0.0385 1.0000 Uani
C40 C 0.5153(3) 0.6775(2) 0.09847(11) 0.0397 1.0000 Uani
O8 O 0.5234(2) 0.77910(14) 0.10666(10) 0.0537 1.0000 Uani
N2 N 0.3986(2) 0.60818(18) 0.10460(10) 0.0386 1.0000 Uani
C41 C 0.2782(3) 0.6515(2) 0.12124(12) 0.0431 1.0000 Uani
C42 C 0.2856(3) 0.7038(2) 0.19543(13) 0.0480 1.0000 Uani
O9 O 0.2680(2) 0.61782(13) 0.23149(8) 0.0519 1.0000 Uani
C43 C 0.3257(4) 0.6501(2) 0.29833(15) 0.0719 1.0000 Uani
C44 C 0.2690(4) 0.5840(2) 0.34030(14) 0.0786 1.0000 Uani
O10 O 0.25930(17) 0.46600(12) 0.31448(8) 0.0401 1.0000 Uani
C45 C -0.1137(2) -0.2111(2) 0.29182(11) 0.0411 1.0000 Uani
C46 C -0.0964(3) -0.2186(3) 0.36554(13) 0.0565 1.0000 Uani
C47 C -0.1188(3) -0.3279(2) 0.24776(14) 0.0565 1.0000 Uani
C48 C -0.2487(3) -0.1770(3) 0.27666(14) 0.0577 1.0000 Uani
C49 C -0.1543(2) 0.2013(3) 0.42615(12) 0.0498 1.0000 Uani
C50 C -0.2820(3) 0.1436(3) 0.37580(16) 0.0686 1.0000 Uani
C51 C -0.1956(4) 0.2728(3) 0.48793(17) 0.0790 1.0000 Uani
C52 C -0.0924(3) 0.1092(3) 0.44737(15) 0.0625 1.0000 Uani
N3 N 0.6592(3) 0.4729(3) 0.36313(17) 0.0883 1.0000 Uani
C53 C 0.6051(3) 0.4267(3) 0.31115(17) 0.0618 1.0000 Uani
C54 C 0.5345(4) 0.3665(3) 0.24523(16) 0.0786 1.0000 Uani
H1 H 0.557(3) 0.300(2) 0.0485(14) 0.059(8) 1.0000 Uiso
H2 H 0.394(3) 0.537(2) 0.0991(12) 0.040(7) 1.0000 Uiso
H31 H 0.3883 0.3516 0.5602 0.0412 1.0000 Uiso
H51 H 0.3907 0.0125 0.4763 0.0433 1.0000 Uiso
H71 H 0.4016 -0.0490 0.3595 0.0419 1.0000 Uiso
H72 H 0.4509 0.0484 0.3191 0.0419 1.0000 Uiso
H101 H 0.1368 -0.1023 0.3635 0.0402 1.0000 Uiso
H121 H -0.0883 -0.1270 0.1819 0.0397 1.0000 Uiso
H141 H 0.1641 -0.0411 0.0951 0.0433 1.0000 Uiso
H142 H 0.0030 -0.0392 0.1003 0.0433 1.0000 Uiso
H171 H 0.2915 0.1258 0.0746 0.0419 1.0000 Uiso
H191 H 0.2143 0.4397 0.1675 0.0429 1.0000 Uiso
H211 H 0.0333 0.4526 0.2328 0.0476 1.0000 Uiso
H212 H -0.0951 0.3440 0.2162 0.0476 1.0000 Uiso
H241 H -0.1601 0.2577 0.3036 0.0474 1.0000 Uiso
H261 H 0.1005 0.3107 0.4786 0.0451 1.0000 Uiso
H281 H 0.3351 0.4702 0.4872 0.0400 1.0000 Uiso
H282 H 0.3983 0.4466 0.4157 0.0400 1.0000 Uiso
H291 H 0.4566 -0.0617 0.2182 0.0491 1.0000 Uiso
H292 H 0.3836 -0.0714 0.1422 0.0491 1.0000 Uiso
H301 H 0.6299 -0.0048 0.1594 0.0527 1.0000 Uiso
H302 H 0.6058 0.1092 0.2080 0.0527 1.0000 Uiso
H311 H 0.7379 0.1526 0.1102 0.0633 1.0000 Uiso
H312 H 0.6795 0.0306 0.0585 0.0633 1.0000 Uiso
H321 H 0.7020 0.1510 -0.0104 0.0604 1.0000 Uiso
H322 H 0.5383 0.1253 -0.0032 0.0604 1.0000 Uiso
H341 H 0.5552 0.4654 0.0855 0.0424 1.0000 Uiso
H361 H 0.9550 0.5243 0.0431 0.0603 1.0000 Uiso
H371 H 0.9504 0.7136 0.0459 0.0651 1.0000 Uiso
H381 H 0.7503 0.7806 0.0702 0.0555 1.0000 Uiso
H411 H 0.2693 0.7094 0.0952 0.0552 1.0000 Uiso
H412 H 0.1955 0.5885 0.1079 0.0552 1.0000 Uiso
H421 H 0.3770 0.7559 0.2118 0.0608 1.0000 Uiso
H422 H 0.2114 0.7462 0.2027 0.0608 1.0000 Uiso
H431 H 0.3156 0.7282 0.3166 0.0821 1.0000 Uiso
H432 H 0.4253 0.6489 0.2998 0.0821 1.0000 Uiso
H441 H 0.3274 0.6079 0.3851 0.0888 1.0000 Uiso
H442 H 0.1746 0.5962 0.3462 0.0888 1.0000 Uiso
H461 H -0.1773 -0.2724 0.3741 0.0663 1.0000 Uiso
H462 H -0.0109 -0.2452 0.3752 0.0663 1.0000 Uiso
H463 H -0.0897 -0.1431 0.3955 0.0663 1.0000 Uiso
H471 H -0.1967 -0.3831 0.2577 0.0646 1.0000 Uiso
H472 H -0.0307 -0.3506 0.2579 0.0646 1.0000 Uiso
H473 H -0.1324 -0.3260 0.1991 0.0646 1.0000 Uiso
H481 H -0.3258 -0.2311 0.2881 0.0679 1.0000 Uiso
H482 H -0.2445 -0.1002 0.3043 0.0679 1.0000 Uiso
H483 H -0.2643 -0.1775 0.2277 0.0679 1.0000 Uiso
H501 H -0.3491 0.0971 0.3979 0.0817 1.0000 Uiso
H502 H -0.3247 0.2013 0.3606 0.0817 1.0000 Uiso
H503 H -0.2556 0.0945 0.3359 0.0817 1.0000 Uiso
H511 H -0.2659 0.2250 0.5077 0.0982 1.0000 Uiso
H512 H -0.1130 0.3069 0.5222 0.0982 1.0000 Uiso
H513 H -0.2349 0.3334 0.4744 0.0982 1.0000 Uiso
H521 H -0.1621 0.0611 0.4674 0.0747 1.0000 Uiso
H522 H -0.0100 0.1441 0.4816 0.0747 1.0000 Uiso
H523 H -0.0650 0.0622 0.4070 0.0747 1.0000 Uiso
H541 H 0.4660 0.4076 0.2304 0.0912 1.0000 Uiso
H542 H 0.6025 0.3605 0.2122 0.0912 1.0000 Uiso
H543 H 0.4861 0.2898 0.2476 0.0912 1.0000 Uiso
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.495(3) yes
C1 . C6 . 1.496(3) yes
C1 . O1 . 1.217(3) yes
C2 . C3 . 1.335(3) yes
C2 . C28 . 1.507(3) yes
C3 . C4 . 1.467(3) yes
C3 . H31 . 1.000 no
C4 . C5 . 1.469(3) yes
C4 . O2 . 1.228(3) yes
C5 . C6 . 1.342(3) yes
C5 . H51 . 1.000 no
C6 . C7 . 1.501(3) yes
C7 . C9 . 1.512(3) yes
C7 . H71 . 1.000 no
C7 . H72 . 1.000 no
C8 . C9 . 1.388(3) yes
C8 . C13 . 1.401(3) yes
C8 . O5 . 1.391(2) yes
C9 . C10 . 1.399(3) yes
C10 . C11 . 1.390(3) yes
C10 . H101 . 1.000 no
C11 . C12 . 1.392(3) yes
C11 . C45 . 1.539(3) yes
C12 . C13 . 1.389(3) yes
C12 . H121 . 1.000 no
C13 . C14 . 1.519(3) yes
C14 . C16 . 1.507(3) yes
C14 . H141 . 1.000 no
C14 . H142 . 1.000 no
C15 . C16 . 1.492(3) yes
C15 . C20 . 1.490(3) yes
C15 . O3 . 1.223(3) yes
C16 . C17 . 1.334(3) yes
C17 . C18 . 1.464(3) yes
C17 . H171 . 1.000 no
C18 . C19 . 1.461(3) yes
C18 . O4 . 1.239(3) yes
C19 . C20 . 1.330(3) yes
C19 . H191 . 1.000 no
C20 . C21 . 1.507(3) yes
C21 . C23 . 1.518(3) yes
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C22 . C23 . 1.389(3) yes
C22 . C27 . 1.393(3) yes
C22 . O10 . 1.388(3) yes
C23 . C24 . 1.393(3) yes
C24 . C25 . 1.390(3) yes
C24 . H241 . 1.000 no
C25 . C26 . 1.389(3) yes
C25 . C49 . 1.533(3) yes
C26 . C27 . 1.386(3) yes
C26 . H261 . 1.000 no
C27 . C28 . 1.523(3) yes
C28 . H281 . 1.000 no
C28 . H282 . 1.000 no
O5 . C29 . 1.442(3) yes
C29 . C30 . 1.489(3) yes
C29 . H291 . 1.000 no
C29 . H292 . 1.000 no
C30 . O6 . 1.418(3) yes
C30 . H301 . 1.000 no
C30 . H302 . 1.000 no
O6 . C31 . 1.421(3) yes
C31 . C32 . 1.504(4) yes
C31 . H311 . 1.000 no
C31 . H312 . 1.000 no
C32 . N1 . 1.456(3) yes
C32 . H321 . 1.000 no
C32 . H322 . 1.000 no
N1 . C33 . 1.346(3) yes
N1 . H1 . 0.92(3) no
C33 . O7 . 1.229(3) yes
C33 . C35 . 1.502(4) yes
C34 . C35 . 1.391(3) yes
C34 . C39 . 1.390(3) yes
C34 . H341 . 1.000 no
C35 . C36 . 1.391(4) yes
C36 . C37 . 1.380(4) yes
C36 . H361 . 1.000 no
C37 . C38 . 1.375(4) yes
C37 . H371 . 1.000 no
C38 . C39 . 1.396(3) yes
C38 . H381 . 1.000 no
C39 . C40 . 1.491(3) yes
C40 . O8 . 1.235(3) yes
C40 . N2 . 1.344(3) yes
N2 . C41 . 1.454(3) yes
N2 . H2 . 0.86(3) no
C41 . C42 . 1.510(3) yes
C41 . H411 . 1.000 no
C41 . H412 . 1.000 no
C42 . O9 . 1.419(3) yes
C42 . H421 . 1.000 no
C42 . H422 . 1.000 no
O9 . C43 . 1.383(3) yes
C43 . C44 . 1.392(4) yes
C43 . H431 . 1.000 no
C43 . H432 . 1.000 no
C44 . O10 . 1.443(3) yes
C44 . H441 . 1.000 no
C44 . H442 . 1.000 no
C45 . C46 . 1.528(3) yes
C45 . C47 . 1.539(4) yes
C45 . C48 . 1.526(4) yes
C46 . H461 . 1.000 no
C46 . H462 . 1.000 no
C46 . H463 . 1.000 no
C47 . H471 . 1.000 no
C47 . H472 . 1.000 no
C47 . H473 . 1.000 no
C48 . H481 . 1.000 no
C48 . H482 . 1.000 no
C48 . H483 . 1.000 no
C49 . C50 . 1.526(4) yes
C49 . C51 . 1.525(4) yes
C49 . C52 . 1.536(4) yes
C50 . H501 . 1.000 no
C50 . H502 . 1.000 no
C50 . H503 . 1.000 no
C51 . H511 . 1.000 no
C51 . H512 . 1.000 no
C51 . H513 . 1.000 no
C52 . H521 . 1.000 no
C52 . H522 . 1.000 no
C52 . H523 . 1.000 no
N3 . C53 . 1.133(4) yes
C53 . C54 . 1.447(5) yes
C54 . H541 . 1.000 no
C54 . H542 . 1.000 no
C54 . H543 . 1.000 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21150169
