#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/29/4062954.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_4062954
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0497902
_journal_year                    2004
_chemical_formula_sum            'C22 H19 N O5'
_chemical_formula_weight         377.38
_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                100.436(2)
_cell_angle_beta                 93.297(2)
_cell_angle_gamma                117.185(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9311(10)
_cell_length_b                   10.4178(10)
_cell_length_c                   10.5242(10)
_cell_measurement_temperature    163(2)
_cell_volume                     940.21(16)
_diffrn_ambient_temperature      163(2)
_exptl_crystal_density_diffrn    1.333
_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               4062954
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 1.17767(11) 0.20875(10) 0.64967(8) 0.0426(2) Uani 1 1 d . . .
C1 C 0.90318(13) -0.00055(12) 0.75075(10) 0.0250(2) Uani 1 1 d . . .
N1 N 1.18289(11) 0.15806(11) 0.74477(9) 0.0318(2) Uani 1 1 d . . .
C2 C 0.91421(13) 0.11046(12) 0.86995(10) 0.0264(2) Uani 1 1 d . . .
H2A H 0.9707 0.1197 0.9501 0.032 Uiso 1 1 calc R . .
O2 O 1.27973(11) 0.22679(12) 0.84239(9) 0.0525(3) Uani 1 1 d . . .
C3 C 0.84806(13) 0.19639(12) 0.86773(10) 0.0260(2) Uani 1 1 d . . .
O4 O 0.76837(10) 0.19628(9) 0.75643(7) 0.0311(2) Uani 1 1 d . . .
C5 C 0.77747(12) 0.11789(12) 0.63973(10) 0.0248(2) Uani 1 1 d . . .
C6 C 0.84416(13) 0.03213(12) 0.63176(10) 0.0262(2) Uani 1 1 d . . .
H6A H 0.8552 -0.0104 0.5478 0.031 Uiso 1 1 calc R . .
C7 C 1.06093(13) 0.00498(13) 0.74234(11) 0.0291(3) Uani 1 1 d . . .
H7A H 1.0891 -0.0286 0.8169 0.035 Uiso 1 1 calc R . .
H7B H 1.0535 -0.0636 0.6605 0.035 Uiso 1 1 calc R . .
C8 C 0.79265(12) -0.16281(12) 0.75341(10) 0.0257(2) Uani 1 1 d . . .
C9 C 0.76339(15) -0.27632(13) 0.64470(12) 0.0329(3) Uani 1 1 d . . .
H9A H 0.8180 -0.2537 0.5736 0.039 Uiso 1 1 calc R . .
C10 C 0.65566(16) -0.42164(14) 0.63922(13) 0.0389(3) Uani 1 1 d . . .
H10A H 0.6359 -0.4975 0.5641 0.047 Uiso 1 1 calc R . .
C11 C 0.57680(15) -0.45657(14) 0.74279(13) 0.0400(3) Uani 1 1 d . . .
H11A H 0.5024 -0.5560 0.7388 0.048 Uiso 1 1 calc R . .
C12 C 0.60705(14) -0.34577(15) 0.85177(13) 0.0389(3) Uani 1 1 d . . .
H12A H 0.5546 -0.3695 0.9238 0.047 Uiso 1 1 calc R . .
C13 C 0.71384(14) -0.19945(14) 0.85708(11) 0.0308(3) Uani 1 1 d . . .
H13A H 0.7329 -0.1240 0.9324 0.037 Uiso 1 1 calc R . .
C14 C 0.84488(13) 0.30067(13) 0.97794(11) 0.0276(2) Uani 1 1 d . . .
O15 O 0.91583(9) 0.31250(9) 1.09836(7) 0.0311(2) Uani 1 1 d . . .
C16 C 0.89439(14) 0.41438(14) 1.18585(12) 0.0345(3) Uani 1 1 d . . .
C17 C 0.81256(15) 0.46344(14) 1.12301(12) 0.0380(3) Uani 1 1 d . . .
H17A H 0.7818 0.5336 1.1614 0.046 Uiso 1 1 calc R . .
C18 C 0.78027(14) 0.39070(14) 0.98764(12) 0.0350(3) Uani 1 1 d . . .
H18A H 0.7247 0.4031 0.9186 0.042 Uiso 1 1 calc R . .
C19 C 0.96365(17) 0.44782(17) 1.32427(12) 0.0473(4) Uani 1 1 d . . .
H19A H 0.9436 0.5230 1.3771 0.071 Uiso 1 1 calc R . .
H19B H 1.0746 0.4854 1.3302 0.071 Uiso 1 1 calc R . .
H19C H 0.9185 0.3572 1.3570 0.071 Uiso 1 1 calc R . .
C20 C 0.70029(13) 0.14104(12) 0.53184(10) 0.0255(2) Uani 1 1 d . . .
O21 O 0.69664(9) 0.07123(9) 0.40671(7) 0.02722(19) Uani 1 1 d . . .
C22 C 0.61313(13) 0.10807(13) 0.32444(11) 0.0296(3) Uani 1 1 d . . .
C23 C 0.56805(14) 0.19821(14) 0.39553(12) 0.0329(3) Uani 1 1 d . . .
H23A H 0.5104 0.2402 0.3625 0.040 Uiso 1 1 calc R . .
C24 C 0.62301(14) 0.21887(13) 0.52963(12) 0.0313(3) Uani 1 1 d . . .
H24A H 0.6081 0.2762 0.6031 0.038 Uiso 1 1 calc R . .
C25 C 0.58851(15) 0.04231(16) 0.18229(12) 0.0377(3) Uani 1 1 d . . .
H25A H 0.5221 0.0705 0.1350 0.057 Uiso 1 1 calc R . .
H25B H 0.5397 -0.0660 0.1670 0.057 Uiso 1 1 calc R . .
H25C H 0.6874 0.0791 0.1509 0.057 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' N1 1.2222(12) . ?
C1 C2 1.5054(15) . ?
C1 C6 1.5101(14) . ?
C1 C8 1.5454(15) . ?
C1 C7 1.5494(16) . ?
N1 O2 1.2181(13) . ?
N1 C7 1.4925(15) . ?
C2 C3 1.3329(16) . ?
C3 O4 1.3750(13) . ?
C3 C14 1.4510(15) . ?
O4 C5 1.3786(13) . ?
C5 C6 1.3280(16) . ?
C5 C20 1.4502(15) . ?
C8 C13 1.3874(16) . ?
C8 C9 1.3962(16) . ?
C9 C10 1.3860(18) . ?
C10 C11 1.3840(19) . ?
C11 C12 1.3791(19) . ?
C12 C13 1.3916(17) . ?
C14 C18 1.3507(17) . ?
C14 O15 1.3708(13) . ?
O15 C16 1.3765(14) . ?
C16 C17 1.341(2) . ?
C16 C19 1.4828(18) . ?
C17 C18 1.4287(17) . ?
C20 C24 1.3492(16) . ?
C20 O21 1.3740(13) . ?
O21 C22 1.3832(13) . ?
C22 C23 1.3454(18) . ?
C22 C25 1.4835(17) . ?
C23 C24 1.4247(17) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21153657
