#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/02/7100226.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_7100226
loop_
_publ_author_name
'Mark E. Light'
'Simon J. Brooks'
'Philip Gale'
_publ_section_title
;
Carboxylate complexation by
1,1'-(1,2-phenylene)bis(3-phenylurea) in solution and the solid state
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b508144k
_journal_year                    2005
_chemical_formula_sum            'C34 H53 N5 O4'
_chemical_formula_weight         595.81
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 93.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.577(3)
_cell_length_b                   19.020(8)
_cell_length_c                   18.309(5)
_cell_measurement_temperature    120(2)
_cell_volume                     3328.0(18)
_diffrn_ambient_temperature      120(2)
_exptl_crystal_density_diffrn    1.189
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_sg_symbol_H-M      'P 21/c'
_cod_database_code               7100226
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
N1 N 0.3157(2) 0.52824(12) 0.24733(12) 0.0376(6) Uani 1 1 d . . .
H91 H 0.3852 0.5531 0.2678 0.045 Uiso 1 1 calc R . .
N2 N 0.4780(2) 0.38686(12) 0.15004(12) 0.0353(6) Uani 1 1 d . . .
H92 H 0.3997 0.3731 0.1265 0.042 Uiso 1 1 calc R . .
N3 N 0.4695(2) 0.24196(12) 0.11640(12) 0.0354(6) Uani 1 1 d . . .
H93 H 0.3964 0.2627 0.0941 0.042 Uiso 1 1 calc R . .
N4 N 0.2035(3) 0.17050(13) 0.08738(12) 0.0398(6) Uani 1 1 d . . .
H94 H 0.2045 0.2094 0.0614 0.048 Uiso 1 1 calc R . .
O1 O 0.5730(2) 0.46513(10) 0.23400(10) 0.0413(5) Uani 1 1 d . . .
O2 O 0.5456(2) 0.14621(11) 0.18184(10) 0.0426(6) Uani 1 1 d . . .
O3 O 0.2838(3) 0.33305(12) 0.04768(13) 0.0669(7) Uani 1 1 d . . .
C1 C 0.1780(3) 0.54384(17) 0.25040(15) 0.0420(8) Uani 1 1 d . . .
H1 H 0.1407 0.5832 0.2745 0.050 Uiso 1 1 calc R . .
C2 C 0.1021(3) 0.49306(18) 0.21281(16) 0.0467(8) Uani 1 1 d . . .
H2 H 0.0030 0.4906 0.2061 0.056 Uiso 1 1 calc R . .
C3 C 0.1983(3) 0.44500(17) 0.18583(15) 0.0413(8) Uani 1 1 d . . .
H3 H 0.1760 0.4041 0.1577 0.050 Uiso 1 1 calc R . .
C4 C 0.3303(3) 0.46827(15) 0.20773(14) 0.0331(7) Uani 1 1 d . . .
C5 C 0.4707(3) 0.44070(16) 0.19804(15) 0.0340(7) Uani 1 1 d . . .
C6 C 0.6028(3) 0.35111(16) 0.13503(14) 0.0324(7) Uani 1 1 d . . .
C7 C 0.7295(3) 0.38695(17) 0.13385(15) 0.0405(8) Uani 1 1 d . . .
H7 H 0.7327 0.4361 0.1428 0.049 Uiso 1 1 calc R . .
C8 C 0.8503(3) 0.35132(19) 0.11971(16) 0.0476(9) Uani 1 1 d . . .
H8 H 0.9363 0.3762 0.1194 0.057 Uiso 1 1 calc R . .
C9 C 0.8476(3) 0.28055(18) 0.10618(16) 0.0457(8) Uani 1 1 d . . .
H9 H 0.9314 0.2564 0.0969 0.055 Uiso 1 1 calc R . .
C10 C 0.7226(3) 0.24444(17) 0.10602(15) 0.0403(8) Uani 1 1 d . . .
H10 H 0.7207 0.1954 0.0962 0.048 Uiso 1 1 calc R . .
C11 C 0.5991(3) 0.27902(16) 0.12012(14) 0.0347(7) Uani 1 1 d . . .
C12 C 0.4509(3) 0.17723(16) 0.14467(15) 0.0367(8) Uani 1 1 d . . .
C13 C 0.3134(3) 0.14412(16) 0.13152(14) 0.0348(7) Uani 1 1 d . . .
C14 C 0.2700(3) 0.08291(16) 0.16211(16) 0.0407(8) Uani 1 1 d . . .
H14 H 0.3242 0.0535 0.1949 0.049 Uiso 1 1 calc R . .
C15 C 0.1316(3) 0.07164(17) 0.13623(17) 0.0470(9) Uani 1 1 d . . .
H15 H 0.0742 0.0331 0.1480 0.056 Uiso 1 1 calc R . .
C16 C 0.0939(3) 0.12608(18) 0.09095(17) 0.0441(8) Uani 1 1 d . . .
H16 H 0.0047 0.1320 0.0658 0.053 Uiso 1 1 calc R . .
O4 O 0.1154(2) 0.27488(13) -0.01155(11) 0.0563(6) Uani 1 1 d . . .
C17 C 0.1220(3) 0.39938(18) -0.02628(17) 0.0549(9) Uani 1 1 d . . .
H17A H 0.1837 0.4156 -0.0635 0.082 Uiso 1 1 calc R . .
H17B H 0.1201 0.4345 0.0128 0.082 Uiso 1 1 calc R . .
H17C H 0.0272 0.3927 -0.0487 0.082 Uiso 1 1 calc R . .
C18 C 0.1756(3) 0.33098(18) 0.00515(15) 0.0398(8) Uani 1 1 d . . .
N5 N 0.5160(2) 0.20979(12) 0.87203(11) 0.0351(6) Uani 1 1 d . . .
C19 C 0.6386(3) 0.17660(16) 0.83621(15) 0.0364(7) Uani 1 1 d . . .
H19A H 0.6058 0.1321 0.8128 0.044 Uiso 1 1 calc R . .
H19B H 0.6661 0.2084 0.7968 0.044 Uiso 1 1 calc R . .
C20 C 0.7677(3) 0.16064(16) 0.88541(15) 0.0387(8) Uani 1 1 d . . .
H20A H 0.8052 0.2046 0.9080 0.046 Uiso 1 1 calc R . .
H20B H 0.7434 0.1284 0.9251 0.046 Uiso 1 1 calc R . .
C21 C 0.8766(3) 0.12700(17) 0.84076(16) 0.0414(8) Uani 1 1 d . . .
H21A H 0.8964 0.1585 0.7997 0.050 Uiso 1 1 calc R . .
H21B H 0.8391 0.0824 0.8198 0.050 Uiso 1 1 calc R . .
C22 C 1.0124(3) 0.11214(17) 0.88610(16) 0.0466(9) Uani 1 1 d . . .
H22A H 1.0497 0.1562 0.9073 0.070 Uiso 1 1 calc R . .
H22B H 1.0807 0.0916 0.8547 0.070 Uiso 1 1 calc R . .
H22C H 0.9942 0.0792 0.9255 0.070 Uiso 1 1 calc R . .
C23 C 0.4580(3) 0.16019(15) 0.92772(14) 0.0373(8) Uani 1 1 d . . .
H23A H 0.5307 0.1539 0.9682 0.045 Uiso 1 1 calc R . .
H23B H 0.3772 0.1836 0.9485 0.045 Uiso 1 1 calc R . .
C24 C 0.4112(3) 0.08806(15) 0.90174(15) 0.0371(8) Uani 1 1 d . . .
H24A H 0.4928 0.0608 0.8869 0.045 Uiso 1 1 calc R . .
H24B H 0.3437 0.0925 0.8587 0.045 Uiso 1 1 calc R . .
C25 C 0.3427(3) 0.04994(15) 0.96318(15) 0.0377(8) Uani 1 1 d . . .
H25A H 0.4117 0.0453 1.0056 0.045 Uiso 1 1 calc R . .
H25B H 0.2639 0.0787 0.9789 0.045 Uiso 1 1 calc R . .
C26 C 0.2885(3) -0.02234(16) 0.94144(16) 0.0447(8) Uani 1 1 d . . .
H26A H 0.2159 -0.0179 0.9015 0.067 Uiso 1 1 calc R . .
H26B H 0.2490 -0.0449 0.9836 0.067 Uiso 1 1 calc R . .
H26C H 0.3657 -0.0510 0.9252 0.067 Uiso 1 1 calc R . .
C27 C 0.4067(3) 0.22535(16) 0.81032(14) 0.0373(8) Uani 1 1 d . . .
H27A H 0.4515 0.2534 0.7727 0.045 Uiso 1 1 calc R . .
H27B H 0.3768 0.1802 0.7874 0.045 Uiso 1 1 calc R . .
C28 C 0.2773(3) 0.26431(17) 0.83143(16) 0.0425(8) Uani 1 1 d . . .
H28A H 0.2991 0.3149 0.8377 0.051 Uiso 1 1 calc R . .
H28B H 0.2478 0.2460 0.8787 0.051 Uiso 1 1 calc R . .
C29 C 0.1585(3) 0.25527(17) 0.77273(15) 0.0431(8) Uani 1 1 d . . .
H29A H 0.1911 0.2698 0.7248 0.052 Uiso 1 1 calc R . .
H29B H 0.1320 0.2050 0.7693 0.052 Uiso 1 1 calc R . .
C30 C 0.0310(3) 0.29852(18) 0.78921(18) 0.0541(9) Uani 1 1 d . . .
H30A H -0.0011 0.2846 0.8369 0.081 Uiso 1 1 calc R . .
H30B H -0.0439 0.2903 0.7511 0.081 Uiso 1 1 calc R . .
H30C H 0.0557 0.3485 0.7903 0.081 Uiso 1 1 calc R . .
C31 C 0.5600(3) 0.27556(15) 0.91322(15) 0.0381(8) Uani 1 1 d . . .
H31A H 0.6239 0.2620 0.9555 0.046 Uiso 1 1 calc R . .
H31B H 0.4759 0.2969 0.9328 0.046 Uiso 1 1 calc R . .
C32 C 0.6318(3) 0.33103(16) 0.86983(15) 0.0421(8) Uani 1 1 d . . .
H32A H 0.5653 0.3496 0.8309 0.051 Uiso 1 1 calc R . .
H32B H 0.7116 0.3096 0.8462 0.051 Uiso 1 1 calc R . .
C33 C 0.6844(3) 0.39114(16) 0.91934(16) 0.0461(8) Uani 1 1 d . . .
H33A H 0.7433 0.3714 0.9608 0.055 Uiso 1 1 calc R . .
H33B H 0.7444 0.4223 0.8914 0.055 Uiso 1 1 calc R . .
C34 C 0.5703(4) 0.43431(18) 0.94909(18) 0.0613(10) Uani 1 1 d . . .
H34A H 0.5060 0.4503 0.9087 0.092 Uiso 1 1 calc R . .
H34B H 0.6112 0.4752 0.9751 0.092 Uiso 1 1 calc R . .
H34C H 0.5191 0.4057 0.9829 0.092 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
N1 C1 1.356(3) . ?
N1 C4 1.363(3) . ?
N2 C5 1.354(3) . ?
N2 C6 1.418(3) . ?
N3 C12 1.352(4) . ?
N3 C11 1.426(3) . ?
N4 C16 1.353(4) . ?
N4 C13 1.379(3) . ?
O1 C5 1.235(3) . ?
O2 C12 1.246(3) . ?
O3 C18 1.255(3) . ?
C1 C2 1.367(4) . ?
C2 C3 1.410(4) . ?
C3 C4 1.375(4) . ?
C4 C5 1.465(4) . ?
C6 C7 1.393(4) . ?
C6 C11 1.398(4) . ?
C7 C8 1.380(4) . ?
C8 C9 1.369(4) . ?
C9 C10 1.381(4) . ?
C10 C11 1.392(4) . ?
C12 C13 1.466(4) . ?
C13 C14 1.368(4) . ?
C14 C15 1.395(4) . ?
C15 C16 1.361(4) . ?
O4 C18 1.242(4) . ?
C17 C18 1.500(4) . ?
N5 C31 1.507(4) . ?
N5 C27 1.518(3) . ?
N5 C19 1.519(3) . ?
N5 C23 1.520(3) . ?
C19 C20 1.513(4) . ?
C20 C21 1.509(4) . ?
C21 C22 1.523(4) . ?
C23 C24 1.510(4) . ?
C24 C25 1.522(4) . ?
C25 C26 1.514(4) . ?
C27 C28 1.516(4) . ?
C28 C29 1.523(4) . ?
C29 C30 1.519(4) . ?
C31 C32 1.513(4) . ?
C32 C33 1.524(4) . ?
C33 C34 1.498(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21150305
