#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/07/7100798.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_7100798
loop_
_publ_author_name
'Reiko Kuroda'
'Yoshitane Imai'
'Tomohiro Sato'
'Masatoshi Takeshita'
_publ_section_title
;
Successive optical resolution of two compounds by one
enantiopure compound
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b515009d
_journal_year                    2006
_chemical_formula_sum            'C36 H32 N2 O5'
_chemical_formula_weight         572.64
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.0468(8)
_cell_length_b                   27.344(2)
_cell_length_c                   9.9797(7)
_cell_measurement_temperature    100(2)
_cell_volume                     3014.5(4)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.262
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               7100798
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -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 0.00626(19) 0.09612(8) 1.0288(2) 0.0151(4) Uani 1 1 d . . .
C2 C -0.0115(2) 0.13455(8) 1.1166(2) 0.0180(4) Uani 1 1 d . . .
C3 C 0.0269(2) 0.13038(9) 1.2523(2) 0.0229(5) Uani 1 1 d . . .
H3 H 0.0156 0.1566 1.3105 0.027 Uiso 1 1 calc R . .
C4 C 0.0798(2) 0.08886(9) 1.2981(2) 0.0232(5) Uani 1 1 d . . .
H4 H 0.1027 0.0867 1.3876 0.028 Uiso 1 1 calc R . .
C5 C 0.1561(2) 0.00476(9) 1.2569(3) 0.0271(5) Uani 1 1 d . . .
H5 H 0.1803 0.0023 1.3459 0.033 Uiso 1 1 calc R . .
C6 C 0.1743(2) -0.03355(10) 1.1732(3) 0.0310(6) Uani 1 1 d . . .
H6 H 0.2107 -0.0620 1.2046 0.037 Uiso 1 1 calc R . .
C7 C 0.1377(3) -0.02987(9) 1.0380(3) 0.0294(6) Uani 1 1 d . . .
H7 H 0.1492 -0.0563 0.9808 0.035 Uiso 1 1 calc R . .
C8 C 0.0858(2) 0.01171(9) 0.9899(3) 0.0224(5) Uani 1 1 d . . .
H8 H 0.0640 0.0136 0.9000 0.027 Uiso 1 1 calc R . .
C9 C 0.06441(19) 0.05242(8) 1.0760(2) 0.0160(4) Uani 1 1 d . . .
C10 C 0.1006(2) 0.04861(9) 1.2116(2) 0.0200(5) Uani 1 1 d . . .
C21 C -0.0702(2) 0.18232(8) 1.0753(2) 0.0201(5) Uani 1 1 d . . .
O22 O -0.15138(16) 0.18191(6) 0.98720(18) 0.0246(4) Uani 1 1 d . . .
O23 O -0.03158(18) 0.21986(6) 1.13421(18) 0.0276(4) Uani 1 1 d . . .
C11 C -0.0270(2) 0.09934(8) 0.8841(2) 0.0170(4) Uani 1 1 d . . .
C12 C 0.0440(2) 0.12556(8) 0.7965(2) 0.0182(4) Uani 1 1 d . . .
C13 C 0.0149(2) 0.12776(10) 0.6581(3) 0.0258(5) Uani 1 1 d . . .
H13 H 0.0639 0.1456 0.6001 0.031 Uiso 1 1 calc R . .
C14 C -0.0834(2) 0.10414(10) 0.6100(2) 0.0260(5) Uani 1 1 d . . .
H14 H -0.0998 0.1050 0.5186 0.031 Uiso 1 1 calc R . .
C15 C -0.2702(2) 0.05619(9) 0.6505(3) 0.0262(5) Uani 1 1 d . . .
H15 H -0.2892 0.0576 0.5599 0.031 Uiso 1 1 calc R . .
C16 C -0.3470(2) 0.03314(10) 0.7368(3) 0.0290(6) Uani 1 1 d . . .
H16 H -0.4178 0.0190 0.7046 0.035 Uiso 1 1 calc R . .
C17 C -0.3197(2) 0.03074(9) 0.8742(3) 0.0266(5) Uani 1 1 d . . .
H17 H -0.3727 0.0151 0.9324 0.032 Uiso 1 1 calc R . .
C18 C -0.2157(2) 0.05126(9) 0.9233(2) 0.0210(5) Uani 1 1 d . . .
H18 H -0.1987 0.0492 1.0144 0.025 Uiso 1 1 calc R . .
C19 C -0.1331(2) 0.07572(8) 0.8359(2) 0.0168(4) Uani 1 1 d . . .
C20 C -0.1620(2) 0.07803(9) 0.6967(2) 0.0211(5) Uani 1 1 d . . .
O25 O 0.24448(16) 0.12945(6) 0.87793(19) 0.0273(4) Uani 1 1 d . . .
O26 O 0.14149(17) 0.19886(6) 0.8571(2) 0.0289(4) Uani 1 1 d . . .
C24 C 0.1526(2) 0.15329(8) 0.8477(2) 0.0198(5) Uani 1 1 d . . .
C31 C 0.4997(3) 0.14714(12) 1.1531(3) 0.0382(7) Uani 1 1 d . . .
C32 C 0.6056(3) 0.1515(2) 1.2230(4) 0.0632(12) Uani 1 1 d . . .
H32 H 0.6394 0.1820 1.2396 0.076 Uiso 1 1 calc R . .
C33 C 0.6639(4) 0.1072(2) 1.2707(4) 0.0754(16) Uani 1 1 d . . .
H33 H 0.7374 0.1089 1.3160 0.090 Uiso 1 1 calc R . .
C34 C 0.6096(5) 0.0632(2) 1.2483(5) 0.0766(16) Uani 1 1 d . . .
H34 H 0.6459 0.0351 1.2819 0.092 Uiso 1 1 calc R . .
C35 C 0.5062(5) 0.05891(15) 1.1800(4) 0.0646(13) Uani 1 1 d . . .
H35 H 0.4718 0.0283 1.1660 0.078 Uiso 1 1 calc R . .
C36 C 0.4506(4) 0.10061(12) 1.1301(3) 0.0488(9) Uani 1 1 d . . .
H36 H 0.3796 0.0977 1.0805 0.059 Uiso 1 1 calc R . .
C37 C 0.4362(2) 0.19207(9) 1.0982(2) 0.0236(5) Uani 1 1 d . . .
H37 H 0.4835 0.2212 1.1214 0.028 Uiso 1 1 calc R . .
N38 N 0.42848(17) 0.18806(7) 0.9494(2) 0.0194(4) Uani 1 1 d . . .
H38A H 0.4953 0.1739 0.9181 0.029 Uiso 1 1 calc R . .
H38B H 0.4212 0.2178 0.9140 0.029 Uiso 1 1 calc R . .
H38C H 0.3643 0.1701 0.9272 0.029 Uiso 1 1 calc R . .
C39 C 0.3169(3) 0.20949(10) 1.3081(3) 0.0297(6) Uani 1 1 d . . .
C40 C 0.3366(5) 0.25711(13) 1.3492(4) 0.0687(14) Uani 1 1 d . . .
H40 H 0.3436 0.2821 1.2866 0.082 Uiso 1 1 calc R . .
C41 C 0.3457(7) 0.26718(15) 1.4858(4) 0.093(2) Uani 1 1 d . . .
H41 H 0.3572 0.2993 1.5135 0.112 Uiso 1 1 calc R . .
C42 C 0.3381(5) 0.23095(15) 1.5800(4) 0.0682(13) Uani 1 1 d . . .
H42 H 0.3440 0.2382 1.6708 0.082 Uiso 1 1 calc R . .
C43 C 0.3214(3) 0.18362(13) 1.5379(3) 0.0440(8) Uani 1 1 d . . .
H43 H 0.3173 0.1586 1.6008 0.053 Uiso 1 1 calc R . .
C44 C 0.3107(3) 0.17264(10) 1.4038(3) 0.0313(6) Uani 1 1 d . . .
H44 H 0.2992 0.1404 1.3771 0.038 Uiso 1 1 calc R . .
C45 C 0.3086(2) 0.19657(9) 1.1607(2) 0.0223(5) Uani 1 1 d . . .
H45 H 0.2682 0.1648 1.1528 0.027 Uiso 1 1 calc R . .
N46 N 0.23451(19) 0.23366(7) 1.0865(2) 0.0230(4) Uani 1 1 d . . .
H46A H 0.1691 0.2411 1.1344 0.034 Uiso 1 1 calc R . .
H46B H 0.2119 0.2214 1.0078 0.034 Uiso 1 1 calc R . .
H46C H 0.2785 0.2605 1.0733 0.034 Uiso 1 1 calc R . .
O51 O -0.35182(19) 0.15789(8) 0.8423(2) 0.0369(5) Uani 1 1 d . . .
H51A H -0.279(4) 0.1560(13) 0.893(4) 0.050 Uiso 1 1 d . . .
H51B H -0.351(4) 0.1403(15) 0.778(4) 0.050 Uiso 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 C2 1.382(3) . ?
C1 C9 1.436(3) . ?
C1 C11 1.492(3) . ?
C2 C3 1.424(3) . ?
C2 C21 1.516(3) . ?
C3 C4 1.356(4) . ?
C4 C10 1.418(3) . ?
C5 C6 1.355(4) . ?
C5 C10 1.421(3) . ?
C6 C7 1.413(4) . ?
C7 C8 1.361(4) . ?
C8 C9 1.425(3) . ?
C9 C10 1.415(3) . ?
C21 O22 1.256(3) . ?
C21 O23 1.257(3) . ?
C11 C12 1.376(3) . ?
C11 C19 1.422(3) . ?
C12 C13 1.419(3) . ?
C12 C24 1.509(3) . ?
C13 C14 1.352(4) . ?
C14 C20 1.419(3) . ?
C15 C16 1.364(4) . ?
C15 C20 1.413(3) . ?
C16 C17 1.406(4) . ?
C17 C18 1.369(3) . ?
C18 C19 1.429(3) . ?
C19 C20 1.427(3) . ?
O25 C24 1.243(3) . ?
O26 C24 1.256(3) . ?
C31 C32 1.367(5) . ?
C31 C36 1.402(5) . ?
C31 C37 1.517(4) . ?
C32 C33 1.451(6) . ?
C33 C34 1.364(8) . ?
C34 C35 1.335(8) . ?
C35 C36 1.388(5) . ?
C37 N38 1.491(3) . ?
C37 C45 1.546(4) . ?
C39 C40 1.382(4) . ?
C39 C44 1.390(4) . ?
C39 C45 1.516(4) . ?
C40 C41 1.394(5) . ?
C41 C42 1.368(5) . ?
C42 C43 1.373(5) . ?
C43 C44 1.376(4) . ?
C45 N46 1.499(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21198346
