#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/09/7100959.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_7100959
loop_
_publ_author_name
'Philip Gale'
'Simon J. Brooks'
'Louise S. Evans'
'Michael B. Hursthouse'
'Mark E. Light'
_publ_section_title
;
'Twisted' isophthalamide analogues
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b413654c
_journal_year                    2005
_chemical_formula_sum            'C32 H26 N2 O8'
_chemical_formula_weight         566.55
_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                95.07(7)
_cell_angle_beta                 104.67(4)
_cell_angle_gamma                91.17(4)
_cell_formula_units_Z            4
_cell_length_a                   10.634(5)
_cell_length_b                   14.312(6)
_cell_length_c                   17.706(13)
_cell_measurement_temperature    150(2)
_cell_volume                     2594(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.451
_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               7100959
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
O1 O 0.8199(3) 0.3198(2) 0.25849(18) 0.0314(8) Uani 1 1 d . . .
O2 O 0.9102(3) 0.0098(2) 0.40821(19) 0.0401(9) Uani 1 1 d . . .
O3 O 0.9539(3) 0.47916(19) 0.37898(18) 0.0289(8) Uani 1 1 d . . .
O4 O 0.6000(3) 0.5397(2) 0.09999(18) 0.0339(8) Uani 1 1 d . . .
O5 O 0.6580(3) 0.7846(2) 0.2973(2) 0.0404(9) Uani 1 1 d . . .
O6 O 0.9560(3) 0.1843(2) 0.65671(18) 0.0299(8) Uani 1 1 d . . .
O7 O 1.0621(3) 0.54789(19) 0.91785(18) 0.0310(8) Uani 1 1 d . . .
O8 O 1.0169(3) 0.2284(2) 0.93409(18) 0.0354(8) Uani 1 1 d . . .
N1 N 0.7366(3) 0.4637(2) 0.3679(2) 0.0249(9) Uani 1 1 d . . .
H1 H 0.6786 0.4410 0.3882 0.030 Uiso 1 1 calc R . .
N2 N 0.9914(3) 0.3420(2) 0.6789(2) 0.0247(9) Uani 1 1 d . . .
H2 H 0.9985 0.3920 0.6564 0.030 Uiso 1 1 calc R . .
C1 C 0.8307(4) 0.2492(3) 0.2935(3) 0.0238(10) Uani 1 1 d . . .
C2 C 0.8067(4) 0.1545(3) 0.2495(3) 0.0263(11) Uani 1 1 d . . .
C3 C 0.7586(4) 0.1473(3) 0.1680(3) 0.0305(11) Uani 1 1 d . . .
H3 H 0.7415 0.2013 0.1422 0.037 Uiso 1 1 calc R . .
C4 C 0.7366(5) 0.0602(3) 0.1258(3) 0.0340(12) Uani 1 1 d . . .
H4 H 0.7043 0.0553 0.0716 0.041 Uiso 1 1 calc R . .
C5 C 0.7626(4) -0.0204(3) 0.1646(3) 0.0340(12) Uani 1 1 d . . .
H5 H 0.7474 -0.0790 0.1360 0.041 Uiso 1 1 calc R . .
C6 C 0.8108(4) -0.0144(3) 0.2453(3) 0.0300(12) Uani 1 1 d . . .
H6 H 0.8285 -0.0685 0.2709 0.036 Uiso 1 1 calc R . .
C7 C 0.8326(4) 0.0738(3) 0.2876(3) 0.0268(11) Uani 1 1 d . . .
C8 C 0.8814(4) 0.0802(3) 0.3740(3) 0.0263(11) Uani 1 1 d . . .
C9 C 0.8937(4) 0.1747(3) 0.4189(3) 0.0237(10) Uani 1 1 d . . .
C10 C 0.9299(4) 0.1799(3) 0.4995(3) 0.0233(10) Uani 1 1 d . . .
H10 H 0.9508 0.1254 0.5241 0.028 Uiso 1 1 calc R . .
C11 C 0.9358(4) 0.2653(3) 0.5448(3) 0.0205(10) Uani 1 1 d . . .
C12 C 0.9097(4) 0.3467(3) 0.5064(3) 0.0236(10) Uani 1 1 d . . .
H12 H 0.9137 0.4044 0.5357 0.028 Uiso 1 1 calc R . .
C13 C 0.8778(4) 0.3426(3) 0.4245(3) 0.0229(10) Uani 1 1 d . . .
C14 C 0.8676(4) 0.2560(3) 0.3804(3) 0.0223(10) Uani 1 1 d . . .
C15 C 0.8585(4) 0.4346(3) 0.3875(3) 0.0231(10) Uani 1 1 d . . .
C16 C 0.7027(4) 0.5329(3) 0.3131(3) 0.0243(11) Uani 1 1 d . . .
C17 C 0.6684(4) 0.5005(3) 0.2345(3) 0.0275(11) Uani 1 1 d . . .
H17 H 0.6684 0.4367 0.2189 0.033 Uiso 1 1 calc R . .
C18 C 0.6340(4) 0.5643(3) 0.1793(3) 0.0288(11) Uani 1 1 d . . .
C19 C 0.6328(4) 0.6584(3) 0.2027(3) 0.0307(12) Uani 1 1 d . . .
H19 H 0.6092 0.7009 0.1652 0.037 Uiso 1 1 calc R . .
C20 C 0.6663(4) 0.6902(3) 0.2812(3) 0.0282(11) Uani 1 1 d . . .
C21 C 0.7031(4) 0.6276(3) 0.3381(3) 0.0270(11) Uani 1 1 d . . .
H21 H 0.7271 0.6487 0.3912 0.032 Uiso 1 1 calc R . .
C22 C 0.6084(5) 0.4427(3) 0.0745(3) 0.0366(12) Uani 1 1 d . . .
H22A H 0.6972 0.4251 0.0907 0.055 Uiso 1 1 calc R . .
H22B H 0.5786 0.4333 0.0184 0.055 Uiso 1 1 calc R . .
H22C H 0.5552 0.4048 0.0974 0.055 Uiso 1 1 calc R . .
C23 C 0.6960(5) 0.8219(3) 0.3772(3) 0.0337(12) Uani 1 1 d . . .
H23A H 0.6470 0.7898 0.4065 0.051 Uiso 1 1 calc R . .
H23B H 0.6795 0.8877 0.3809 0.051 Uiso 1 1 calc R . .
H23C H 0.7871 0.8135 0.3981 0.051 Uiso 1 1 calc R . .
C24 C 0.9621(4) 0.2611(3) 0.6318(3) 0.0224(10) Uani 1 1 d . . .
C25 C 1.0117(4) 0.3536(3) 0.7613(3) 0.0226(10) Uani 1 1 d . . .
C26 C 1.0281(4) 0.4458(3) 0.7969(3) 0.0254(11) Uani 1 1 d . . .
H26 H 1.0268 0.4961 0.7670 0.030 Uiso 1 1 calc R . .
C27 C 1.0462(4) 0.4612(3) 0.8772(3) 0.0242(10) Uani 1 1 d . . .
C28 C 1.0474(4) 0.3869(3) 0.9222(3) 0.0297(11) Uani 1 1 d . . .
H28 H 1.0632 0.3977 0.9764 0.036 Uiso 1 1 calc R . .
C29 C 1.0253(4) 0.2975(3) 0.8863(3) 0.0257(11) Uani 1 1 d . . .
C30 C 1.0102(4) 0.2782(3) 0.8059(3) 0.0253(11) Uani 1 1 d . . .
H30 H 0.9994 0.2167 0.7826 0.030 Uiso 1 1 calc R . .
C31 C 1.0253(5) 0.6269(3) 0.8742(3) 0.0374(13) Uani 1 1 d . . .
H31A H 1.0857 0.6370 0.8433 0.056 Uiso 1 1 calc R . .
H31B H 1.0261 0.6817 0.9098 0.056 Uiso 1 1 calc R . .
H31C H 0.9394 0.6149 0.8403 0.056 Uiso 1 1 calc R . .
C32 C 0.9659(5) 0.1382(3) 0.8975(3) 0.0347(12) Uani 1 1 d . . .
H32A H 0.8873 0.1449 0.8577 0.052 Uiso 1 1 calc R . .
H32B H 0.9475 0.1006 0.9360 0.052 Uiso 1 1 calc R . .
H32C H 1.0286 0.1082 0.8740 0.052 Uiso 1 1 calc R . .
O9 O 0.7047(3) 0.1781(2) 0.74115(18) 0.0294(8) Uani 1 1 d . . .
O10 O 0.5363(3) 0.4810(2) 0.59496(18) 0.0314(8) Uani 1 1 d . . .
O11 O 0.5531(3) 0.01880(19) 0.61643(18) 0.0281(8) Uani 1 1 d . . .
O12 O 0.9004(3) -0.1941(2) 0.81396(19) 0.0352(8) Uani 1 1 d . . .
O13 O 0.7604(3) -0.2935(2) 0.54218(19) 0.0342(8) Uani 1 1 d . . .
O14 O 0.5480(3) 0.31217(19) 0.34280(17) 0.0285(8) Uani 1 1 d . . .
O15 O 0.4287(3) -0.0499(2) 0.08537(18) 0.0337(8) Uani 1 1 d . . .
O16 O 0.3769(3) 0.2767(2) 0.07424(18) 0.0347(8) Uani 1 1 d . . .
N3 N 0.7684(4) 0.0316(2) 0.6213(2) 0.0257(9) Uani 1 1 d . . .
H3A H 0.8311 0.0671 0.6158 0.031 Uiso 1 1 calc R . .
N4 N 0.4919(3) 0.1562(2) 0.3241(2) 0.0253(9) Uani 1 1 d . . .
H4A H 0.4827 0.1075 0.3477 0.030 Uiso 1 1 calc R . .
C33 C 0.6728(4) 0.2485(3) 0.7087(3) 0.0249(11) Uani 1 1 d . . .
C34 C 0.6765(4) 0.3413(3) 0.7530(3) 0.0233(10) Uani 1 1 d . . .
C35 C 0.7214(4) 0.3500(3) 0.8344(3) 0.0287(11) Uani 1 1 d . . .
H35 H 0.7468 0.2971 0.8604 0.034 Uiso 1 1 calc R . .
C36 C 0.7286(4) 0.4365(3) 0.8771(3) 0.0299(11) Uani 1 1 d . . .
H36 H 0.7594 0.4420 0.9314 0.036 Uiso 1 1 calc R . .
C37 C 0.6895(4) 0.5153(3) 0.8381(3) 0.0301(11) Uani 1 1 d . . .
H37 H 0.6947 0.5737 0.8665 0.036 Uiso 1 1 calc R . .
C38 C 0.6431(4) 0.5074(3) 0.7580(3) 0.0299(11) Uani 1 1 d . . .
H38 H 0.6165 0.5604 0.7325 0.036 Uiso 1 1 calc R . .
C39 C 0.6357(4) 0.4213(3) 0.7150(3) 0.0257(11) Uani 1 1 d . . .
C40 C 0.5856(4) 0.4150(3) 0.6288(3) 0.0253(11) Uani 1 1 d . . .
C41 C 0.5931(4) 0.3237(3) 0.5827(3) 0.0221(10) Uani 1 1 d . . .
C42 C 0.5623(4) 0.3193(3) 0.5023(3) 0.0230(10) Uani 1 1 d . . .
H42 H 0.5399 0.3736 0.4777 0.028 Uiso 1 1 calc R . .
C43 C 0.5639(4) 0.2344(3) 0.4565(3) 0.0224(10) Uani 1 1 d . . .
C44 C 0.5965(4) 0.1547(3) 0.4945(3) 0.0236(10) Uani 1 1 d . . .
H44 H 0.5977 0.0979 0.4649 0.028 Uiso 1 1 calc R . .
C45 C 0.6278(4) 0.1573(3) 0.5766(3) 0.0222(10) Uani 1 1 d . . .
C46 C 0.6301(4) 0.2426(3) 0.6207(2) 0.0208(10) Uani 1 1 d . . .
C47 C 0.6489(4) 0.0643(3) 0.6093(2) 0.0230(10) Uani 1 1 d . . .
C48 C 0.7940(4) -0.0615(3) 0.6430(3) 0.0257(11) Uani 1 1 d . . .
C49 C 0.8381(4) -0.0769(3) 0.7214(3) 0.0276(11) Uani 1 1 d . . .
H49 H 0.8541 -0.0271 0.7605 0.033 Uiso 1 1 calc R . .
C50 C 0.8578(4) -0.1685(3) 0.7400(3) 0.0262(11) Uani 1 1 d . . .
C51 C 0.8335(4) -0.2429(3) 0.6813(3) 0.0282(11) Uani 1 1 d . . .
H51 H 0.8470 -0.3041 0.6944 0.034 Uiso 1 1 calc R . .
C52 C 0.7894(4) -0.2258(3) 0.6034(3) 0.0265(11) Uani 1 1 d . . .
C53 C 0.7700(4) -0.1337(3) 0.5838(3) 0.0293(11) Uani 1 1 d . . .
H53 H 0.7414 -0.1214 0.5316 0.035 Uiso 1 1 calc R . .
C54 C 0.9157(5) -0.1229(3) 0.8773(3) 0.0384(13) Uani 1 1 d . . .
H54A H 0.9872 -0.0806 0.8778 0.058 Uiso 1 1 calc R . .
H54B H 0.9328 -0.1512 0.9259 0.058 Uiso 1 1 calc R . .
H54C H 0.8374 -0.0889 0.8711 0.058 Uiso 1 1 calc R . .
C55 C 0.7557(5) -0.3885(3) 0.5603(3) 0.0337(12) Uani 1 1 d . . .
H55A H 0.8418 -0.4062 0.5852 0.051 Uiso 1 1 calc R . .
H55B H 0.7217 -0.4289 0.5129 0.051 Uiso 1 1 calc R . .
H55C H 0.7004 -0.3944 0.5951 0.051 Uiso 1 1 calc R . .
C56 C 0.5339(4) 0.2370(3) 0.3700(3) 0.0248(11) Uani 1 1 d . . .
C57 C 0.4615(4) 0.1433(3) 0.2413(3) 0.0246(11) Uani 1 1 d . . .
C58 C 0.4587(4) 0.0516(3) 0.2068(3) 0.0255(11) Uani 1 1 d . . .
H58 H 0.4746 0.0016 0.2377 0.031 Uiso 1 1 calc R . .
C59 C 0.4321(4) 0.0360(3) 0.1264(3) 0.0273(11) Uani 1 1 d . . .
C60 C 0.4056(4) 0.1096(3) 0.0790(3) 0.0262(11) Uani 1 1 d . . .
H60 H 0.3884 0.0985 0.0247 0.031 Uiso 1 1 calc R . .
C61 C 0.4056(4) 0.1992(3) 0.1144(3) 0.0267(11) Uani 1 1 d . . .
C62 C 0.4352(4) 0.2168(3) 0.1956(3) 0.0265(11) Uani 1 1 d . . .
H62 H 0.4371 0.2779 0.2189 0.032 Uiso 1 1 calc R . .
C63 C 0.4369(5) -0.1296(3) 0.1290(3) 0.0372(13) Uani 1 1 d . . .
H63A H 0.5214 -0.1290 0.1650 0.056 Uiso 1 1 calc R . .
H63B H 0.4234 -0.1859 0.0938 0.056 Uiso 1 1 calc R . .
H63C H 0.3715 -0.1275 0.1578 0.056 Uiso 1 1 calc R . .
C64 C 0.3459(5) 0.2640(3) -0.0093(3) 0.0371(13) Uani 1 1 d . . .
H64A H 0.4165 0.2351 -0.0257 0.056 Uiso 1 1 calc R . .
H64B H 0.3320 0.3239 -0.0298 0.056 Uiso 1 1 calc R . .
H64C H 0.2683 0.2245 -0.0286 0.056 Uiso 1 1 calc R . .
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 1.223(5) . ?
O2 C8 1.225(5) . ?
O3 C15 1.237(5) . ?
O4 C18 1.370(5) . ?
O4 C22 1.433(5) . ?
O5 C20 1.365(5) . ?
O5 C23 1.421(6) . ?
O6 C24 1.227(5) . ?
O7 C27 1.363(5) . ?
O7 C31 1.430(5) . ?
O8 C29 1.372(5) . ?
O8 C32 1.424(5) . ?
N1 C15 1.340(5) . ?
N1 C16 1.435(5) . ?
N2 C24 1.347(5) . ?
N2 C25 1.415(6) . ?
C1 C14 1.482(6) . ?
C1 C2 1.486(6) . ?
C2 C7 1.387(6) . ?
C2 C3 1.396(6) . ?
C3 C4 1.380(6) . ?
C4 C5 1.391(6) . ?
C5 C6 1.385(6) . ?
C6 C7 1.394(6) . ?
C7 C8 1.479(6) . ?
C8 C9 1.493(6) . ?
C9 C10 1.374(6) . ?
C9 C14 1.398(6) . ?
C10 C11 1.393(6) . ?
C11 C12 1.399(6) . ?
C11 C24 1.500(6) . ?
C12 C13 1.398(6) . ?
C13 C14 1.393(6) . ?
C13 C15 1.515(6) . ?
C16 C17 1.381(6) . ?
C16 C21 1.387(6) . ?
C17 C18 1.383(6) . ?
C18 C19 1.376(6) . ?
C19 C20 1.378(7) . ?
C20 C21 1.394(6) . ?
C25 C30 1.394(6) . ?
C25 C26 1.399(6) . ?
C26 C27 1.383(6) . ?
C27 C28 1.382(6) . ?
C28 C29 1.365(6) . ?
C29 C30 1.394(6) . ?
O9 C33 1.216(5) . ?
O10 C40 1.220(5) . ?
O11 C47 1.237(5) . ?
O12 C50 1.359(5) . ?
O12 C54 1.422(6) . ?
O13 C52 1.357(5) . ?
O13 C55 1.428(5) . ?
O14 C56 1.238(5) . ?
O15 C59 1.367(5) . ?
O15 C63 1.425(5) . ?
O16 C61 1.368(5) . ?
O16 C64 1.425(5) . ?
N3 C47 1.336(5) . ?
N3 C48 1.432(5) . ?
N4 C56 1.352(5) . ?
N4 C57 1.413(6) . ?
C33 C34 1.475(6) . ?
C33 C46 1.503(6) . ?
C34 C35 1.392(6) . ?
C34 C39 1.400(6) . ?
C35 C36 1.383(6) . ?
C36 C37 1.390(6) . ?
C37 C38 1.372(6) . ?
C38 C39 1.379(6) . ?
C39 C40 1.477(6) . ?
C40 C41 1.493(6) . ?
C41 C42 1.374(6) . ?
C41 C46 1.407(6) . ?
C42 C43 1.402(6) . ?
C43 C44 1.382(6) . ?
C43 C56 1.487(6) . ?
C44 C45 1.403(6) . ?
C45 C46 1.386(6) . ?
C45 C47 1.496(6) . ?
C48 C53 1.376(6) . ?
C48 C49 1.388(6) . ?
C49 C50 1.387(6) . ?
C50 C51 1.391(6) . ?
C51 C52 1.385(6) . ?
C52 C53 1.399(6) . ?
C57 C62 1.374(6) . ?
C57 C58 1.394(6) . ?
C58 C59 1.377(6) . ?
C59 C60 1.393(6) . ?
C60 C61 1.376(6) . ?
C61 C62 1.392(6) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652969
