#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/10/7051001.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_7051001
loop_
_publ_author_name
'Jacek Gawronski'
'Marcin Kwit'
'Urszula Rychlewska'
_publ_section_title
;
Induced Homohelicity of Diphenimide Bis-propellers
;
_journal_name_full               'New Journal of Chemistry'
_journal_paper_doi               10.1039/b207375g
_journal_year                    2002
_chemical_formula_moiety         'C34 H26 N2 O4'
_chemical_formula_sum            'C34 H26 N2 O4'
_chemical_formula_weight         526.57
_chemical_melting_point          264-6\%
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.90(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.907(2)
_cell_length_b                   12.579(3)
_cell_length_c                   21.288(4)
_cell_measurement_temperature    295(2)
_cell_volume                     2621.0(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.334
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7051001
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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
C1 C -0.2819(2) -1.07760(15) -0.67724(9) 0.0448(4) Uani 1 1 d . . .
H1 H -0.3158 -1.0616 -0.7209 0.058 Uiso 1 1 d R . .
C2 C -0.17602(19) -0.99207(14) -0.65353(9) 0.0422(4) Uani 1 1 d . . .
H2 H -0.1267 -1.0165 -0.6138 0.055 Uiso 1 1 d R . .
C3 C -0.0744(2) -0.98533(18) -0.70120(10) 0.0534(5) Uani 1 1 d . . .
H3A H -0.1219 -0.9653 -0.7423 0.069 Uiso 1 1 d R . .
H3B H -0.0075 -0.9316 -0.6875 0.069 Uiso 1 1 d R . .
C4 C -0.0030(2) -1.09126(19) -0.70615(12) 0.0647(6) Uani 1 1 d . . .
H4A H 0.0539 -1.0867 -0.7387 0.084 Uiso 1 1 d R . .
H4B H 0.0548 -1.1059 -0.6666 0.084 Uiso 1 1 d R . .
C5 C -0.1037(2) -1.18250(19) -0.72126(12) 0.0649(6) Uani 1 1 d . . .
H5A H -0.1497 -1.1750 -0.7642 0.084 Uiso 1 1 d R . .
H5B H -0.0547 -1.2486 -0.7184 0.084 Uiso 1 1 d R . .
C6 C -0.2086(2) -1.18442(17) -0.67628(11) 0.0590(5) Uani 1 1 d . . .
H6A H -0.1643 -1.1996 -0.6339 0.077 Uiso 1 1 d R . .
H6B H -0.2743 -1.2394 -0.6890 0.077 Uiso 1 1 d R . .
C7 C -0.3836(2) -1.06353(16) -0.57688(8) 0.0467(4) Uani 1 1 d . . .
C8 C -0.5233(2) -1.11812(17) -0.67866(9) 0.0521(5) Uani 1 1 d . . .
C9 C -0.15516(19) -0.82724(15) -0.59307(9) 0.0436(4) Uani 1 1 d . . .
C10 C -0.34044(19) -0.84463(15) -0.68624(9) 0.0426(4) Uani 1 1 d . . .
C11 C -0.6298(2) -1.02552(17) -0.56215(9) 0.0494(5) Uani 1 1 d . . .
C12 C -0.7208(2) -0.9563(2) -0.53939(10) 0.0642(6) Uani 1 1 d . . .
H12 H -0.8165 -0.9729 -0.5465 0.083 Uiso 1 1 d R . .
C13 C -0.6747(3) -0.8644(2) -0.50723(12) 0.0720(7) Uani 1 1 d . . .
H13 H -0.7387 -0.8165 -0.4927 0.094 Uiso 1 1 d R . .
C14 C -0.5377(3) -0.8419(2) -0.49585(12) 0.0717(7) Uani 1 1 d . . .
H14 H -0.5047 -0.7791 -0.4728 0.093 Uiso 1 1 d R . .
C15 C -0.4459(3) -0.90906(18) -0.51775(10) 0.0595(6) Uani 1 1 d . . .
H15 H -0.3498 -0.8942 -0.5093 0.077 Uiso 1 1 d R . .
C16 C -0.4910(2) -0.99985(16) -0.55196(8) 0.0477(4) Uani 1 1 d . . .
C17 C -0.6771(2) -1.12798(17) -0.59184(9) 0.0495(5) Uani 1 1 d . . .
C18 C -0.7750(2) -1.1865(2) -0.56550(10) 0.0624(6) Uani 1 1 d . . .
H18 H -0.8090 -1.1597 -0.5287 0.081 Uiso 1 1 d R . .
C19 C -0.8232(3) -1.2819(2) -0.59127(13) 0.0724(7) Uani 1 1 d . . .
H19 H -0.8891 -1.3216 -0.5722 0.094 Uiso 1 1 d R . .
C20 C -0.7768(3) -1.3213(2) -0.64426(13) 0.0737(7) Uani 1 1 d . . .
H20 H -0.8113 -1.3878 -0.6622 0.096 Uiso 1 1 d R . .
C21 C -0.6816(2) -1.26492(19) -0.67170(12) 0.0629(6) Uani 1 1 d . . .
H21 H -0.6508 -1.2920 -0.7092 0.082 Uiso 1 1 d R . .
C22 C -0.6288(2) -1.16858(16) -0.64510(9) 0.0490(5) Uani 1 1 d . . .
C31 C -0.2639(2) -0.64074(16) -0.61345(9) 0.0459(4) Uani 1 1 d . . .
C32 C -0.2389(2) -0.53117(18) -0.61371(12) 0.0603(5) Uani 1 1 d . . .
H32 H -0.3142 -0.4839 -0.6267 0.078 Uiso 1 1 d R . .
C33 C -0.1101(3) -0.4903(2) -0.59582(14) 0.0740(7) Uani 1 1 d . . .
H33 H -0.0956 -0.4149 -0.5974 0.096 Uiso 1 1 d R . .
C34 C -0.0011(2) -0.5563(2) -0.57599(13) 0.0702(7) Uani 1 1 d . . .
H34 H 0.0883 -0.5276 -0.5620 0.091 Uiso 1 1 d R . .
C35 C -0.0231(2) -0.66489(18) -0.57606(11) 0.0565(5) Uani 1 1 d . . .
H35 H 0.0523 -0.7116 -0.5623 0.073 Uiso 1 1 d R . .
C36 C -0.15244(19) -0.70840(15) -0.59555(8) 0.0430(4) Uani 1 1 d . . .
C37 C -0.40606(19) -0.67880(16) -0.62815(9) 0.0454(4) Uani 1 1 d . . .
C38 C -0.5118(2) -0.6189(2) -0.60919(11) 0.0609(6) Uani 1 1 d . . .
H38 H -0.4890 -0.5545 -0.5857 0.079 Uiso 1 1 d R . .
C39 C -0.6457(2) -0.6498(2) -0.62379(13) 0.0718(7) Uani 1 1 d . . .
H39 H -0.7167 -0.6077 -0.6102 0.093 Uiso 1 1 d R . .
C40 C -0.6785(2) -0.7422(2) -0.65815(12) 0.0686(6) Uani 1 1 d . . .
H40 H -0.7721 -0.7644 -0.6682 0.089 Uiso 1 1 d R . .
C41 C -0.5770(2) -0.80230(19) -0.67808(10) 0.0555(5) Uani 1 1 d . . .
H41 H -0.5997 -0.8656 -0.7026 0.072 Uiso 1 1 d R . .
C42 C -0.44044(19) -0.77205(16) -0.66235(9) 0.0449(4) Uani 1 1 d . . .
N1 N -0.40229(16) -1.08121(13) -0.64321(7) 0.0445(4) Uani 1 1 d . . .
N2 N -0.23287(15) -0.88535(12) -0.64219(7) 0.0406(3) Uani 1 1 d . . .
O1 O -0.27615(15) -1.08581(14) -0.54403(7) 0.0609(4) Uani 1 1 d . . .
O2 O -0.53603(18) -1.12163(17) -0.73627(7) 0.0789(5) Uani 1 1 d . . .
O3 O -0.07761(15) -0.87316(12) -0.55196(7) 0.0619(4) Uani 1 1 d . . .
O4 O -0.36188(16) -0.87885(12) -0.74013(6) 0.0569(4) Uani 1 1 d . . .
C1' C -0.2683(2) 0.42242(18) -0.81466(10) 0.0587(5) Uani 1 1 d . . .
H1' H -0.2113 0.4388 -0.7752 0.076 Uiso 1 1 d R . .
C2' C -0.2407(3) 0.50841(17) -0.86309(11) 0.0622(6) Uani 1 1 d . . .
H2' H -0.3066 0.4972 -0.9006 0.081 Uiso 1 1 d R . .
C3' C -0.2695(3) 0.6177(2) -0.83727(15) 0.0910(10) Uani 1 1 d . . .
H3'A H -0.2083 0.6300 -0.7984 0.118 Uiso 1 1 d R . .
H3'B H -0.2536 0.6715 -0.8673 0.118 Uiso 1 1 d R . .
C4' C -0.4155(4) 0.6240(3) -0.82461(18) 0.1132(14) Uani 1 1 d . . .
H4'A H -0.4323 0.6930 -0.8082 0.147 Uiso 1 1 d R . .
H4'B H -0.4759 0.6148 -0.8641 0.147 Uiso 1 1 d R . .
C5' C -0.4473(4) 0.5391(3) -0.77863(18) 0.1127(13) Uani 1 1 d . . .
H5'A H -0.3917 0.5509 -0.7381 0.147 Uiso 1 1 d R . .
H5'B H -0.5414 0.5435 -0.7730 0.147 Uiso 1 1 d R . .
C6' C -0.4161(3) 0.4280(3) -0.80255(14) 0.0834(8) Uani 1 1 d . . .
H6'A H -0.4756 0.4141 -0.8417 0.108 Uiso 1 1 d R . .
H6'B H -0.4323 0.3749 -0.7722 0.108 Uiso 1 1 d R . .
C7' C -0.3079(2) 0.26400(16) -0.88536(10) 0.0491(5) Uani 1 1 d . . .
C8' C -0.1171(2) 0.26767(16) -0.79482(9) 0.0493(5) Uani 1 1 d . . .
C9' C -0.0953(3) 0.46375(18) -0.94378(10) 0.0600(6) Uani 1 1 d . . .
C10' C 0.0098(3) 0.53846(18) -0.83953(10) 0.0634(6) Uani 1 1 d . . .
C11' C -0.2049(2) 0.07461(16) -0.87613(9) 0.0507(5) Uani 1 1 d . . .
C12' C -0.2324(3) -0.03472(18) -0.87947(12) 0.0672(6) Uani 1 1 d . . .
H12' H -0.1582 -0.0844 -0.8712 0.087 Uiso 1 1 d R . .
C13' C -0.3636(3) -0.0719(2) -0.89328(16) 0.0870(9) Uani 1 1 d . . .
H13' H -0.3799 -0.1472 -0.8953 0.113 Uiso 1 1 d R . .
C14' C -0.4703(3) -0.0033(2) -0.90607(18) 0.0928(10) Uani 1 1 d . . .
H14' H -0.5616 -0.0307 -0.9156 0.121 Uiso 1 1 d R . .
C15' C -0.4470(2) 0.1049(2) -0.90340(13) 0.0703(7) Uani 1 1 d . . .
H15' H -0.5222 0.1534 -0.9130 0.091 Uiso 1 1 d R . .
C16' C -0.3148(2) 0.14466(17) -0.88740(10) 0.0509(5) Uani 1 1 d . . .
C17' C -0.0615(2) 0.11030(17) -0.86324(9) 0.0502(5) Uani 1 1 d . . .
C18' C 0.0408(3) 0.0520(2) -0.88590(11) 0.0650(6) Uani 1 1 d . . .
H18' H 0.0158 -0.0095 -0.9119 0.084 Uiso 1 1 d R . .
C19' C 0.1759(3) 0.0812(2) -0.87198(13) 0.0755(7) Uani 1 1 d . . .
H19' H 0.2443 0.0403 -0.8885 0.098 Uiso 1 1 d R . .
C20' C 0.2138(3) 0.1681(3) -0.83452(12) 0.0750(7) Uani 1 1 d . . .
H20' H 0.3084 0.1876 -0.8248 0.098 Uiso 1 1 d R . .
C21' C 0.1153(2) 0.2271(2) -0.81101(11) 0.0630(6) Uani 1 1 d . . .
H21' H 0.1417 0.2882 -0.7850 0.082 Uiso 1 1 d R . .
C22' C -0.0220(2) 0.19910(16) -0.82520(9) 0.0487(4) Uani 1 1 d . . .
C31' C 0.1624(3) 0.45623(19) -0.94290(10) 0.0618(6) Uani 1 1 d . . .
C32' C 0.2737(3) 0.3983(2) -0.95782(12) 0.0804(8) Uani 1 1 d . . .
H32' H 0.3628 0.4299 -0.9490 0.105 Uiso 1 1 d R . .
C33' C 0.2578(4) 0.2987(3) -0.98391(13) 0.0922(9) Uani 1 1 d . . .
H33' H 0.3359 0.2600 -0.9932 0.120 Uiso 1 1 d R . .
C34' C 0.1302(4) 0.2545(2) -0.99696(13) 0.0936(10) Uani 1 1 d . . .
H34' H 0.1180 0.1851 -1.0157 0.122 Uiso 1 1 d R . .
C35' C 0.0170(4) 0.3093(2) -0.98336(11) 0.0785(8) Uani 1 1 d . . .
H35' H -0.0726 0.2786 -0.9929 0.102 Uiso 1 1 d R . .
C36' C 0.0329(3) 0.41086(17) -0.95514(9) 0.0606(6) Uani 1 1 d . . .
C37' C 0.1816(2) 0.56516(19) -0.91707(11) 0.0625(6) Uani 1 1 d . . .
C38' C 0.2720(3) 0.6339(2) -0.94065(13) 0.0729(7) Uani 1 1 d . . .
H38' H 0.3175 0.6109 -0.9749 0.095 Uiso 1 1 d R . .
C39' C 0.2962(3) 0.7348(2) -0.91507(16) 0.0853(9) Uani 1 1 d . . .
H39' H 0.3553 0.7824 -0.9332 0.111 Uiso 1 1 d R . .
C40' C 0.2373(3) 0.7662(2) -0.86408(16) 0.0858(9) Uani 1 1 d . . .
H40' H 0.2598 0.8348 -0.8456 0.112 Uiso 1 1 d R . .
C41' C 0.1474(3) 0.6995(2) -0.83977(13) 0.0746(7) Uani 1 1 d . . .
H41' H 0.1049 0.7224 -0.8045 0.097 Uiso 1 1 d R . .
C42' C 0.1160(2) 0.59887(18) -0.86701(11) 0.0611(6) Uani 1 1 d . . .
N1' N -0.22906(17) 0.31404(13) -0.83406(7) 0.0493(4) Uani 1 1 d . . .
N2' N -0.1038(2) 0.50085(14) -0.88186(8) 0.0577(4) Uani 1 1 d . . .
O1' O -0.38526(16) 0.31575(12) -0.92376(7) 0.0624(4) Uani 1 1 d . . .
O2' O -0.08780(18) 0.29378(12) -0.73976(7) 0.0655(4) Uani 1 1 d . . .
O3' O -0.19569(19) 0.46442(16) -0.98422(7) 0.0787(5) Uani 1 1 d . . .
O4' O 0.0087(2) 0.53509(16) -0.78254(8) 0.0833(5) Uani 1 1 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
C1 N1 1.488(2) . ?
C1 C6 1.526(3) . ?
C1 C2 1.533(3) . ?
C2 N2 1.490(2) . ?
C2 C3 1.538(3) . ?
C3 C4 1.520(3) . ?
C4 C5 1.522(4) . ?
C5 C6 1.518(3) . ?
C7 O1 1.212(2) . ?
C7 N1 1.413(2) . ?
C7 C16 1.493(3) . ?
C8 O2 1.214(2) . ?
C8 N1 1.394(2) . ?
C8 C22 1.496(3) . ?
C9 O3 1.217(2) . ?
C9 N2 1.404(2) . ?
C9 C36 1.496(3) . ?
C10 O4 1.213(2) . ?
C10 N2 1.403(2) . ?
C10 C42 1.493(3) . ?
C11 C12 1.393(3) . ?
C11 C16 1.397(3) . ?
C11 C17 1.479(3) . ?
C12 C13 1.385(4) . ?
C13 C14 1.371(4) . ?
C14 C15 1.374(4) . ?
C15 C16 1.391(3) . ?
C17 C22 1.394(3) . ?
C17 C18 1.402(3) . ?
C18 C19 1.374(4) . ?
C19 C20 1.375(4) . ?
C20 C21 1.380(4) . ?
C21 C22 1.404(3) . ?
C31 C36 1.399(3) . ?
C31 C32 1.400(3) . ?
C31 C37 1.475(3) . ?
C32 C33 1.375(3) . ?
C33 C34 1.376(4) . ?
C34 C35 1.383(3) . ?
C35 C36 1.396(3) . ?
C37 C42 1.395(3) . ?
C37 C38 1.400(3) . ?
C38 C39 1.370(3) . ?
C39 C40 1.384(4) . ?
C40 C41 1.377(3) . ?
C41 C42 1.395(3) . ?
C1' N1' 1.493(3) . ?
C1' C6' 1.527(4) . ?
C1' C2' 1.548(3) . ?
C2' N2' 1.476(3) . ?
C2' C3' 1.524(3) . ?
C3' C4' 1.513(5) . ?
C4' C5' 1.515(6) . ?
C5' C6' 1.535(4) . ?
C7' O1' 1.219(2) . ?
C7' N1' 1.391(3) . ?
C7' C16' 1.503(3) . ?
C8' O2' 1.209(2) . ?
C8' N1' 1.408(3) . ?
C8' C22' 1.496(3) . ?
C9' O3' 1.211(3) . ?
C9' N2' 1.413(3) . ?
C9' C36' 1.486(4) . ?
C10' O4' 1.216(3) . ?
C10' N2' 1.410(3) . ?
C10' C42' 1.489(4) . ?
C11' C16' 1.393(3) . ?
C11' C12' 1.402(3) . ?
C11' C17' 1.474(3) . ?
C12' C13' 1.370(4) . ?
C13' C14' 1.359(4) . ?
C14' C15' 1.381(4) . ?
C15' C16' 1.394(3) . ?
C17' C18' 1.397(3) . ?
C17' C22' 1.399(3) . ?
C18' C19' 1.375(4) . ?
C19' C20' 1.371(4) . ?
C20' C21' 1.380(4) . ?
C21' C22' 1.392(3) . ?
C31' C36' 1.392(4) . ?
C31' C32' 1.399(4) . ?
C31' C37' 1.478(3) . ?
C32' C33' 1.370(4) . ?
C33' C34' 1.369(5) . ?
C34' C35' 1.384(5) . ?
C35' C36' 1.410(3) . ?
C37' C38' 1.393(4) . ?
C37' C42' 1.397(4) . ?
C38' C39' 1.387(4) . ?
C39' C40' 1.368(5) . ?
C40' C41' 1.382(4) . ?
C41' C42' 1.407(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652855
