#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2202584.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_2202584
loop_
_publ_author_name
'Li, Xiao-Fang'
'Feng, Ya-Qing'
'Gao, Bo'
'Li, Nan'
_publ_section_title
;
4,11-Bis(4-methoxyphenyl)-3,10-bis(2,6-dichlorophenyl)-1,8-dioxa-2,9-
diazadispiro[4.1.4.3]tetradeca-2,9-dien-6-one--chloroform--water (2/2/1)
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1626
_journal_page_last               o1627
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C36 H28 Cl4 N2 O5, C H Cl3, 0.5C H4 O'
_chemical_formula_moiety         'C36 H28 Cl4 N2 O5, C H Cl3, 0.5C H4 O'
_chemical_formula_sum            'C37.5 H31 Cl7 N2 O5.5'
_chemical_formula_weight         845.79
_chemical_melting_point          .521E-305
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                114.946(4)
_cell_angle_beta                 96.953(5)
_cell_angle_gamma                96.393(5)
_cell_formula_units_Z            2
_cell_length_a                   11.293(3)
_cell_length_b                   12.955(4)
_cell_length_c                   15.027(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1946.2(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.443
_[local]_cod_chemical_formula_sum_orig 'C37.50 H31 Cl7 N2 O5.50'
_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               2202584
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Cl1 -0.22458(14) 0.49499(12) 0.11480(12) 0.0782(4) Uani d . 1 . . Cl
Cl2 -0.36036(14) 0.88541(14) 0.11735(12) 0.0831(5) Uani d . 1 . . Cl
Cl3 0.31732(16) 1.34688(13) 0.46191(11) 0.0914(5) Uani d . 1 . . Cl
Cl4 -0.09293(14) 1.02722(17) 0.35206(14) 0.0962(5) Uani d . 1 . . Cl
N1 -0.0862(3) 0.7395(3) 0.1614(2) 0.0439(8) Uani d . 1 . . N
N2 0.1180(3) 1.1893(3) 0.2564(3) 0.0496(9) Uani d . 1 . . N
O1 -0.0800(3) 0.9843(2) 0.0931(2) 0.0514(7) Uani d . 1 . . O
O2 0.0202(2) 0.7709(2) 0.1308(2) 0.0429(7) Uani d . 1 . . O
O3 -0.2306(4) 0.3279(3) -0.3501(2) 0.0710(10) Uani d . 1 . . O
O4 0.1361(3) 1.1193(2) 0.1592(2) 0.0476(7) Uani d . 1 . . O
O5 0.6309(3) 0.9759(4) 0.3962(3) 0.0730(10) Uani d . 1 . . O
C1 0.0021(3) 0.9346(3) 0.0962(3) 0.0350(8) Uani d . 1 . . C
C2 -0.0150(3) 0.8014(3) 0.0488(3) 0.0369(8) Uani d . 1 . . C
C3 0.0753(4) 0.7636(4) -0.0215(3) 0.0490(10) Uani d . 1 . . C
H3A 0.0681 0.6801 -0.0505 0.059 Uiso calc R 1 . . H
H3B 0.0570 0.7852 -0.0754 0.059 Uiso calc R 1 . . H
C4 0.2040(4) 0.8205(4) 0.0351(3) 0.0491(10) Uani d . 1 . . C
H4A 0.2218 0.7983 0.0887 0.059 Uiso calc R 1 . . H
H4B 0.2605 0.7928 -0.0098 0.059 Uiso calc R 1 . . H
C5 0.2221(4) 0.9503(4) 0.0783(3) 0.0438(9) Uani d . 1 . . C
H5A 0.2132 0.9726 0.0242 0.053 Uiso calc R 1 . . H
H5B 0.3041 0.9826 0.1162 0.053 Uiso calc R 1 . . H
C6 0.1326(3) 1.0016(3) 0.1464(3) 0.0382(9) Uani d . 1 . . C
C7 -0.1496(3) 0.7436(3) 0.0086(3) 0.0369(8) Uani d . 1 . . C
H7 -0.1964 0.7991 -0.0001 0.044 Uiso calc R 1 . . H
C8 -0.1783(3) 0.7262(3) 0.0977(3) 0.0394(9) Uani d . 1 . . C
C9 -0.3001(4) 0.6861(4) 0.1111(3) 0.0465(10) Uani d . 1 . . C
C10 -0.3302(4) 0.5837(4) 0.1190(3) 0.0582(12) Uani d . 1 . . C
C11 -0.4454(5) 0.5472(6) 0.1301(4) 0.0783(17) Uani d . 1 . . C
H11 -0.4626 0.4784 0.1354 0.094 Uiso calc R 1 . . H
C12 -0.5329(5) 0.6118(7) 0.1331(4) 0.088(2) Uani d . 1 . . C
H12 -0.6105 0.5861 0.1390 0.105 Uiso calc R 1 . . H
C13 -0.5072(5) 0.7153(7) 0.1276(4) 0.0804(18) Uani d . 1 . . C
H13 -0.5670 0.7601 0.1308 0.096 Uiso calc R 1 . . H
C14 -0.3919(4) 0.7523(5) 0.1172(3) 0.0585(12) Uani d . 1 . . C
C15 -0.1772(3) 0.6322(3) -0.0865(3) 0.0369(8) Uani d . 1 . . C
C16 -0.2437(4) 0.6257(4) -0.1719(3) 0.0469(10) Uani d . 1 . . C
H16 -0.2761 0.6895 -0.1697 0.056 Uiso calc R 1 . . H
C17 -0.2639(4) 0.5259(4) -0.2619(3) 0.0545(11) Uani d . 1 . . C
H17 -0.3083 0.5237 -0.3192 0.065 Uiso calc R 1 . . H
C18 -0.2179(4) 0.4305(4) -0.2656(3) 0.0484(10) Uani d . 1 . . C
C19 -0.1537(4) 0.4339(4) -0.1808(3) 0.0477(10) Uani d . 1 . . C
H19 -0.1235 0.3691 -0.1830 0.057 Uiso calc R 1 . . H
C20 -0.1337(4) 0.5337(4) -0.0917(3) 0.0452(10) Uani d . 1 . . C
H20 -0.0906 0.5349 -0.0343 0.054 Uiso calc R 1 . . H
C21 -0.2875(8) 0.3205(6) -0.4423(4) 0.107(2) Uani d . 1 . . C
H21A -0.3691 0.3339 -0.4385 0.161 Uiso calc R 1 . . H
H21B -0.2889 0.2449 -0.4945 0.161 Uiso calc R 1 . . H
H21C -0.2432 0.3778 -0.4565 0.161 Uiso calc R 1 . . H
C22 0.1580(3) 1.0144(3) 0.2553(3) 0.0373(8) Uani d . 1 . . C
H22 0.0980 0.9581 0.2614 0.045 Uiso calc R 1 . . H
C23 0.1279(4) 1.1338(3) 0.3083(3) 0.0423(9) Uani d . 1 . . C
C24 0.1128(4) 1.1867(4) 0.4140(3) 0.0532(11) Uani d . 1 . . C
C25 0.1923(6) 1.2829(4) 0.4895(4) 0.0685(14) Uani d . 1 . . C
C26 0.1762(8) 1.3301(6) 0.5878(4) 0.091(2) Uani d . 1 . . C
H26 0.2300 1.3943 0.6366 0.110 Uiso calc R 1 . . H
C27 0.0801(9) 1.2805(8) 0.6114(5) 0.107(3) Uani d . 1 . . C
H27 0.0702 1.3107 0.6776 0.129 Uiso calc R 1 . . H
C28 -0.0031(7) 1.1870(7) 0.5406(5) 0.093(2) Uani d . 1 . . C
H28 -0.0695 1.1556 0.5580 0.111 Uiso calc R 1 . . H
C29 0.0151(5) 1.1412(5) 0.4425(4) 0.0673(14) Uani d . 1 . . C
C30 0.2832(3) 1.0044(3) 0.2951(3) 0.0372(9) Uani d . 1 . . C
C31 0.2993(4) 0.9149(3) 0.3194(3) 0.0416(9) Uani d . 1 . . C
H31 0.2318 0.8623 0.3130 0.050 Uiso calc R 1 . . H
C32 0.4139(4) 0.9014(4) 0.3534(3) 0.0494(10) Uani d . 1 . . C
H32 0.4228 0.8399 0.3687 0.059 Uiso calc R 1 . . H
C33 0.5146(4) 0.9795(4) 0.3642(3) 0.0503(11) Uani d . 1 . . C
C34 0.4993(4) 1.0699(4) 0.3399(3) 0.0522(11) Uani d . 1 . . C
H34 0.5668 1.1224 0.3464 0.063 Uiso calc R 1 . . H
C35 0.3862(4) 1.0827(4) 0.3065(3) 0.0450(10) Uani d . 1 . . C
H35 0.3778 1.1443 0.2911 0.054 Uiso calc R 1 . . H
C36 0.6530(5) 0.8812(5) 0.4150(4) 0.0759(16) Uani d . 1 . . C
H36A 0.6078 0.8777 0.4641 0.114 Uiso calc R 1 . . H
H36B 0.7380 0.8907 0.4394 0.114 Uiso calc R 1 . . H
H36C 0.6282 0.8109 0.3543 0.114 Uiso calc R 1 . . H
C37 0.6634(10) 0.2806(7) 0.2190(6) 0.130(3) Uani d . 1 . . C
H37 0.7136 0.3337 0.2019 0.156 Uiso calc R 1 . . H
Cl5 0.6127(4) 0.3611(2) 0.3255(2) 0.1736(12) Uani d . 1 . . Cl
Cl6 0.5396(3) 0.2068(4) 0.1217(2) 0.1893(14) Uani d . 1 . . Cl
Cl7 0.7472(3) 0.1841(3) 0.2289(3) 0.1951(14) Uani d . 1 . . Cl
C38 0.9830(18) 0.4317(14) 0.3849(11) 0.171(10) Uani d PD 0.50 . . C
H38A 1.0697 0.4500 0.4052 0.257 Uiso calc PR 0.50 . . H
H38B 0.9518 0.3673 0.3964 0.257 Uiso calc PR 0.50 . . H
H38C 0.9485 0.4975 0.4228 0.257 Uiso calc PR 0.50 . . H
O6 0.9519(10) 0.4021(10) 0.2805(9) 0.120(4) Uani d PD 0.50 . . O
H6 0.9972 0.4250 0.2488 0.144 Uiso d PR 0.50 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cl1 0.0866(10) 0.0596(8) 0.1011(11) 0.0131(7) 0.0337(8) 0.0434(8)
Cl2 0.0794(10) 0.0859(10) 0.0982(11) 0.0481(8) 0.0356(8) 0.0409(9)
Cl3 0.1083(12) 0.0645(9) 0.0688(9) -0.0088(8) 0.0066(8) 0.0073(7)
Cl4 0.0682(9) 0.1178(13) 0.1119(13) 0.0067(9) 0.0399(9) 0.0557(11)
N1 0.0428(19) 0.0419(19) 0.0457(19) 0.0044(15) 0.0061(16) 0.0193(16)
N2 0.061(2) 0.045(2) 0.042(2) 0.0076(17) 0.0098(16) 0.0181(17)
O1 0.0490(17) 0.0445(16) 0.0578(19) 0.0153(14) 0.0026(14) 0.0202(14)
O2 0.0339(14) 0.0442(16) 0.0558(17) 0.0065(12) 0.0005(12) 0.0293(14)
O3 0.099(3) 0.0472(19) 0.0476(19) -0.0015(18) 0.0059(18) 0.0089(15)
O4 0.0665(19) 0.0389(15) 0.0398(15) 0.0035(13) 0.0106(13) 0.0207(13)
O5 0.0445(19) 0.103(3) 0.089(3) 0.0165(18) 0.0050(17) 0.061(2)
C1 0.040(2) 0.040(2) 0.0284(18) 0.0113(17) 0.0082(15) 0.0170(17)
C2 0.035(2) 0.036(2) 0.039(2) 0.0071(16) 0.0035(16) 0.0164(17)
C3 0.042(2) 0.044(2) 0.052(3) 0.0105(18) 0.0139(19) 0.011(2)
C4 0.038(2) 0.058(3) 0.049(2) 0.0111(19) 0.0144(18) 0.019(2)
C5 0.039(2) 0.053(2) 0.040(2) 0.0000(18) 0.0071(17) 0.0223(19)
C6 0.043(2) 0.036(2) 0.037(2) 0.0002(17) 0.0025(17) 0.0197(17)
C7 0.0316(19) 0.037(2) 0.041(2) 0.0079(16) 0.0065(16) 0.0155(17)
C8 0.038(2) 0.039(2) 0.040(2) 0.0111(17) 0.0068(17) 0.0146(17)
C9 0.041(2) 0.055(3) 0.035(2) 0.0069(19) 0.0104(17) 0.0117(19)
C10 0.056(3) 0.066(3) 0.043(2) -0.005(2) 0.012(2) 0.018(2)
C11 0.069(4) 0.090(4) 0.065(3) -0.012(3) 0.021(3) 0.027(3)
C12 0.053(3) 0.127(6) 0.066(4) -0.007(4) 0.022(3) 0.030(4)
C13 0.044(3) 0.131(6) 0.057(3) 0.024(3) 0.017(2) 0.029(3)
C14 0.045(3) 0.079(3) 0.045(3) 0.017(2) 0.014(2) 0.019(2)
C15 0.0309(19) 0.039(2) 0.041(2) 0.0033(16) 0.0062(16) 0.0179(17)
C16 0.053(3) 0.043(2) 0.047(2) 0.0054(19) 0.005(2) 0.025(2)
C17 0.065(3) 0.052(3) 0.040(2) -0.003(2) -0.004(2) 0.021(2)
C18 0.059(3) 0.037(2) 0.041(2) -0.0041(19) 0.006(2) 0.0130(19)
C19 0.052(3) 0.039(2) 0.052(3) 0.0089(19) 0.008(2) 0.020(2)
C20 0.045(2) 0.045(2) 0.042(2) 0.0081(19) 0.0006(18) 0.019(2)
C21 0.161(7) 0.082(4) 0.045(3) 0.007(4) -0.010(4) 0.008(3)
C22 0.039(2) 0.037(2) 0.036(2) -0.0005(16) 0.0047(16) 0.0183(17)
C23 0.045(2) 0.044(2) 0.039(2) 0.0069(18) 0.0090(18) 0.0197(19)
C24 0.071(3) 0.052(3) 0.045(2) 0.027(2) 0.019(2) 0.024(2)
C25 0.104(4) 0.058(3) 0.042(3) 0.032(3) 0.013(3) 0.016(2)
C26 0.146(6) 0.081(4) 0.046(3) 0.039(4) 0.022(4) 0.020(3)
C27 0.177(8) 0.117(6) 0.053(4) 0.079(6) 0.049(5) 0.042(4)
C28 0.126(6) 0.110(5) 0.084(5) 0.062(5) 0.067(4) 0.061(4)
C29 0.077(4) 0.078(4) 0.068(3) 0.035(3) 0.033(3) 0.043(3)
C30 0.043(2) 0.037(2) 0.0295(19) 0.0026(17) 0.0056(16) 0.0144(16)
C31 0.044(2) 0.039(2) 0.042(2) 0.0017(17) 0.0086(17) 0.0199(18)
C32 0.056(3) 0.051(3) 0.052(3) 0.017(2) 0.013(2) 0.031(2)
C33 0.043(2) 0.067(3) 0.042(2) 0.011(2) 0.0090(19) 0.025(2)
C34 0.042(2) 0.059(3) 0.053(3) -0.007(2) 0.0043(19) 0.027(2)
C35 0.049(2) 0.042(2) 0.047(2) 0.0012(18) 0.0069(19) 0.0241(19)
C36 0.060(3) 0.100(4) 0.079(4) 0.027(3) 0.006(3) 0.049(3)
C37 0.191(9) 0.093(5) 0.109(6) 0.006(6) 0.048(6) 0.047(5)
Cl5 0.259(4) 0.1184(19) 0.137(2) 0.048(2) 0.080(2) 0.0351(16)
Cl6 0.145(2) 0.254(4) 0.131(2) 0.001(2) 0.0345(18) 0.055(2)
Cl7 0.186(3) 0.184(3) 0.252(4) 0.077(3) 0.079(3) 0.110(3)
C38 0.133(16) 0.078(11) 0.28(3) 0.045(11) -0.005(17) 0.067(15)
O6 0.108(8) 0.135(9) 0.110(8) -0.019(6) 0.030(6) 0.054(7)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C10 . 1.734(6) ?
Cl2 C14 . 1.721(6) ?
Cl3 C25 . 1.738(6) ?
Cl4 C29 . 1.738(6) ?
N1 C8 . 1.269(5) ?
N1 O2 . 1.416(4) ?
N2 C23 . 1.267(5) ?
N2 O4 . 1.412(4) ?
O1 C1 . 1.193(4) ?
O2 C2 . 1.469(4) ?
O3 C18 . 1.374(5) ?
O3 C21 . 1.415(7) ?
O4 C6 . 1.450(5) ?
O5 C33 . 1.357(5) ?
O5 C36 . 1.410(7) ?
C1 C2 . 1.542(5) ?
C1 C6 . 1.545(5) ?
C2 C3 . 1.527(5) ?
C2 C7 . 1.542(5) ?
C3 C4 . 1.521(6) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.503(6) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.529(6) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 C22 . 1.561(5) ?
C7 C15 . 1.508(5) ?
C7 C8 . 1.513(5) ?
C7 H7 . 0.9800 ?
C8 C9 . 1.482(6) ?
C9 C10 . 1.391(7) ?
C9 C14 . 1.405(6) ?
C10 C11 . 1.388(7) ?
C11 C12 . 1.357(9) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.379(9) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.387(7) ?
C13 H13 . 0.9300 ?
C15 C16 . 1.371(5) ?
C15 C20 . 1.393(6) ?
C16 C17 . 1.392(6) ?
C16 H16 . 0.9300 ?
C17 C18 . 1.376(6) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.368(6) ?
C19 C20 . 1.384(6) ?
C19 H19 . 0.9300 ?
C20 H20 . 0.9300 ?
C21 H21A . 0.9600 ?
C21 H21B . 0.9600 ?
C21 H21C . 0.9600 ?
C22 C30 . 1.508(5) ?
C22 C23 . 1.512(6) ?
C22 H22 . 0.9800 ?
C23 C24 . 1.482(6) ?
C24 C29 . 1.391(7) ?
C24 C25 . 1.399(7) ?
C25 C26 . 1.385(7) ?
C26 C27 . 1.358(11) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.378(11) ?
C27 H27 . 0.9300 ?
C28 C29 . 1.388(8) ?
C28 H28 . 0.9300 ?
C30 C31 . 1.378(5) ?
C30 C35 . 1.398(5) ?
C31 C32 . 1.390(6) ?
C31 H31 . 0.9300 ?
C32 C33 . 1.380(6) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.386(6) ?
C34 C35 . 1.369(6) ?
C34 H34 . 0.9300 ?
C35 H35 . 0.9300 ?
C36 H36A . 0.9600 ?
C36 H36B . 0.9600 ?
C36 H36C . 0.9600 ?
C37 Cl7 . 1.693(10) ?
C37 Cl5 . 1.710(9) ?
C37 Cl6 . 1.742(10) ?
C37 H37 . 0.9800 ?
C38 O6 . 1.435(10) ?
C38 H38A . 0.9600 ?
C38 H38B . 0.9600 ?
C38 H38C . 0.9600 ?
O6 H6 . 0.8499 ?