#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:06:29 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301812 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/08/4020822.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_4020822
loop_
_publ_author_name
'Mickaël Pauvert'
'Patrick Laine'
'Marco Jonas'
'Olaf Wiest'
_publ_section_title
;
 Toward an Artificial Oxidative DNA Photolyase
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              543
_journal_page_last               548
_journal_paper_doi               10.1021/jo0354600
_journal_volume                  69
_journal_year                    2004
_chemical_formula_sum            'C39 H33 N7 O7'
_chemical_formula_weight         711.72
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.9410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3287(4)
_cell_length_b                   21.4409(8)
_cell_length_c                   14.6543(6)
_cell_measurement_temperature    100(2)
_cell_volume                     3469.1(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.363
_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      'C c'
_cod_database_code               4020822
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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 -0.1081(2) -0.13657(11) 0.08533(16) 0.0258(5) Uani 1 1 d . . .
O1 O 0.1343(2) -0.25297(10) -0.01239(14) 0.0334(5) Uani 1 1 d . . .
C1 C -0.0303(3) -0.16364(12) 0.04188(18) 0.0238(6) Uani 1 1 d . . .
O1S O 0.0189(2) -0.24559(13) 0.27196(15) 0.0475(6) Uani 1 1 d . . .
N1S N -0.0173(3) -0.23574(14) 0.4165(2) 0.0397(6) Uani 1 1 d . . .
C1S C -0.0680(4) -0.1989(2) 0.4819(3) 0.0512(10) Uani 1 1 d . . .
H1SA H -0.1003 -0.1597 0.4520 0.061 Uiso 1 1 calc R . .
H1SB H -0.0045 -0.1898 0.5377 0.061 Uiso 1 1 calc R . .
H1SC H -0.1333 -0.2224 0.5001 0.061 Uiso 1 1 calc R . .
O2 O -0.2544(2) 0.04201(10) 0.05116(15) 0.0346(5) Uani 1 1 d . . .
N2 N 0.0191(2) -0.21870(11) 0.08628(16) 0.0251(5) Uani 1 1 d . . .
H2A H 0.0000 -0.2271 0.1400 0.030 Uiso 1 1 calc R . .
C2 C 0.0001(3) -0.14003(13) -0.03874(19) 0.0248(6) Uani 1 1 d . . .
H2B H 0.0578 -0.1601 -0.0668 0.030 Uiso 1 1 calc R . .
C2S C 0.0353(4) -0.29636(18) 0.4458(2) 0.0482(9) Uani 1 1 d . . .
H2SA H 0.0648 -0.3154 0.3943 0.058 Uiso 1 1 calc R . .
H2SB H -0.0263 -0.3233 0.4627 0.058 Uiso 1 1 calc R . .
H2SC H 0.1030 -0.2912 0.5001 0.058 Uiso 1 1 calc R . .
O3 O 0.31302(19) 0.10902(10) -0.44637(13) 0.0295(4) Uani 1 1 d . . .
N3 N -0.2404(2) -0.05897(11) 0.10072(17) 0.0308(6) Uani 1 1 d . . .
H3A H -0.2688 -0.0852 0.1368 0.037 Uiso 1 1 calc R . .
C3 C -0.0590(3) -0.08541(12) -0.07585(19) 0.0254(6) Uani 1 1 d . . .
C3S C -0.0206(3) -0.21627(18) 0.3292(3) 0.0431(8) Uani 1 1 d . . .
H3SA H -0.0564 -0.1768 0.3109 0.052 Uiso 1 1 calc R . .
O4 O 0.1431(2) 0.06700(11) -0.13964(15) 0.0449(6) Uani 1 1 d . . .
N4 N 0.2529(2) 0.17378(10) 0.31870(15) 0.0217(5) Uani 1 1 d . . .
C4 C -0.1430(3) -0.05663(13) -0.03313(19) 0.0268(6) Uani 1 1 d . . .
H4B H -0.1852 -0.0201 -0.0586 0.032 Uiso 1 1 calc R . .
N5 N 0.3369(2) 0.07846(10) 0.35595(16) 0.0232(5) Uani 1 1 d . . .
H5A H 0.3181 0.0863 0.4100 0.028 Uiso 1 1 calc R . .
O5 O 0.42029(19) 0.00353(9) 0.27939(14) 0.0290(4) Uani 1 1 d . . .
C5 C -0.1624(3) -0.08393(13) 0.0489(2) 0.0260(6) Uani 1 1 d . . .
O6 O 0.1535(2) 0.34661(9) 0.19293(14) 0.0333(5) Uani 1 1 d . . .
C6 C 0.0927(3) -0.26093(14) 0.05729(19) 0.0268(6) Uani 1 1 d . . .
N6 N 0.1776(2) 0.27219(11) 0.30567(16) 0.0265(5) Uani 1 1 d . . .
H6A H 0.1671 0.2650 0.3624 0.032 Uiso 1 1 calc R . .
C7 C 0.1181(3) -0.31859(15) 0.1159(2) 0.0360(7) Uani 1 1 d . . .
H7A H 0.1716 -0.3461 0.0902 0.043 Uiso 1 1 calc R . .
H7B H 0.0418 -0.3403 0.1156 0.043 Uiso 1 1 calc R . .
H7C H 0.1574 -0.3071 0.1803 0.043 Uiso 1 1 calc R . .
C8 C -0.2781(3) 0.00176(13) 0.1020(2) 0.0282(6) Uani 1 1 d . . .
C9 C -0.3513(3) 0.01351(15) 0.1745(2) 0.0366(7) Uani 1 1 d . . .
H9A H -0.3759 0.0574 0.1723 0.044 Uiso 1 1 calc R . .
H9B H -0.3021 0.0038 0.2369 0.044 Uiso 1 1 calc R . .
H9C H -0.4235 -0.0131 0.1616 0.044 Uiso 1 1 calc R . .
C10 C -0.0246(3) -0.05703(13) -0.15503(19) 0.0259(6) Uani 1 1 d . . .
C11 C 0.0168(3) -0.03321(12) -0.21391(19) 0.0242(6) Uani 1 1 d . . .
C12 C 0.0643(2) -0.01504(12) -0.29342(18) 0.0207(5) Uani 1 1 d . . .
C13 C 0.0341(3) -0.05307(13) -0.37267(19) 0.0244(6) Uani 1 1 d . . .
H13A H -0.0186 -0.0875 -0.3726 0.029 Uiso 1 1 calc R . .
C14 C 0.0792(3) -0.04154(14) -0.45110(19) 0.0280(6) Uani 1 1 d . . .
H14A H 0.0570 -0.0676 -0.5046 0.034 Uiso 1 1 calc R . .
C15 C 0.1566(3) 0.00795(13) -0.45122(18) 0.0234(5) Uani 1 1 d . . .
H15A H 0.1893 0.0152 -0.5046 0.028 Uiso 1 1 calc R . .
C16 C 0.1874(2) 0.04730(13) -0.37447(17) 0.0218(5) Uani 1 1 d . . .
C17 C 0.2683(3) 0.10085(12) -0.37848(18) 0.0230(5) Uani 1 1 d . . .
C18 C 0.2925(3) 0.14547(13) -0.29931(18) 0.0234(5) Uani 1 1 d . . .
C19 C 0.3548(3) 0.20037(14) -0.3091(2) 0.0291(6) Uani 1 1 d . . .
H19A H 0.3798 0.2085 -0.3656 0.035 Uiso 1 1 calc R . .
C20 C 0.3799(3) 0.24284(14) -0.2366(2) 0.0318(7) Uani 1 1 d . . .
H20A H 0.4190 0.2811 -0.2441 0.038 Uiso 1 1 calc R . .
C21 C 0.3479(3) 0.22949(14) -0.1525(2) 0.0294(6) Uani 1 1 d . . .
H21A H 0.3668 0.2586 -0.1026 0.035 Uiso 1 1 calc R . .
C22 C 0.2886(2) 0.17420(13) -0.13997(18) 0.0239(6) Uani 1 1 d . . .
C23 C 0.2546(2) 0.13279(12) -0.21637(18) 0.0226(5) Uani 1 1 d . . .
C24 C 0.1774(3) 0.07747(13) -0.21075(18) 0.0231(5) Uani 1 1 d . . .
C25 C 0.1416(2) 0.03635(12) -0.29419(18) 0.0205(5) Uani 1 1 d . . .
C26 C 0.2697(3) 0.16363(12) -0.04685(19) 0.0254(6) Uani 1 1 d . . .
C27 C 0.2718(3) 0.16415(12) 0.03499(19) 0.0257(6) Uani 1 1 d . . .
C28 C 0.2692(2) 0.16725(12) 0.13291(18) 0.0219(5) Uani 1 1 d . . .
C29 C 0.3091(2) 0.11671(13) 0.19323(18) 0.0234(5) Uani 1 1 d . . .
H29A H 0.3413 0.0800 0.1719 0.028 Uiso 1 1 calc R . .
C30 C 0.2989(2) 0.12322(12) 0.28594(18) 0.0209(5) Uani 1 1 d . . .
C31 C 0.2199(2) 0.22116(12) 0.26104(19) 0.0221(5) Uani 1 1 d . . .
C32 C 0.2267(3) 0.22110(12) 0.16707(19) 0.0234(5) Uani 1 1 d . . .
H32A H 0.2032 0.2565 0.1282 0.028 Uiso 1 1 calc R . .
C33 C 0.3993(2) 0.02411(13) 0.35176(19) 0.0235(5) Uani 1 1 d . . .
C34 C 0.4390(3) -0.00878(13) 0.4447(2) 0.0291(6) Uani 1 1 d . . .
H34A H 0.4832 -0.0469 0.4363 0.035 Uiso 1 1 calc R . .
H34B H 0.3676 -0.0196 0.4689 0.035 Uiso 1 1 calc R . .
H34C H 0.4919 0.0188 0.4893 0.035 Uiso 1 1 calc R . .
C35 C 0.1513(3) 0.33062(13) 0.2727(2) 0.0264(6) Uani 1 1 d . . .
C36 C 0.1168(3) 0.37546(14) 0.3419(2) 0.0327(7) Uani 1 1 d . . .
H36A H 0.0984 0.4164 0.3123 0.039 Uiso 1 1 calc R . .
H36B H 0.1843 0.3795 0.3966 0.039 Uiso 1 1 calc R . .
H36C H 0.0453 0.3596 0.3617 0.039 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 1.331(3) . ?
N1 C5 1.338(4) . ?
O1 C6 1.229(3) . ?
C1 C2 1.397(4) . ?
C1 N2 1.402(3) . ?
O1S C3S 1.212(4) . ?
N1S C3S 1.338(4) . ?
N1S C2S 1.454(5) . ?
N1S C1S 1.456(5) . ?
O2 C8 1.209(3) . ?
N2 C6 1.362(4) . ?
C2 C3 1.397(4) . ?
O3 C17 1.226(3) . ?
N3 C8 1.372(4) . ?
N3 C5 1.395(4) . ?
C3 C4 1.394(4) . ?
C3 C10 1.439(4) . ?
O4 C24 1.212(3) . ?
N4 C31 1.321(3) . ?
N4 C30 1.337(3) . ?
C4 C5 1.398(4) . ?
N5 C33 1.372(3) . ?
N5 C30 1.400(3) . ?
O5 C33 1.220(3) . ?
O6 C35 1.223(3) . ?
C6 C7 1.496(4) . ?
N6 C35 1.352(3) . ?
N6 C31 1.412(3) . ?
C8 C9 1.509(4) . ?
C10 C11 1.186(4) . ?
C11 C12 1.442(4) . ?
C12 C13 1.397(4) . ?
C12 C25 1.409(4) . ?
C13 C14 1.381(4) . ?
C14 C15 1.377(4) . ?
C15 C16 1.387(4) . ?
C16 C25 1.408(3) . ?
C16 C17 1.479(4) . ?
C17 C18 1.481(4) . ?
C18 C19 1.396(4) . ?
C18 C23 1.404(4) . ?
C19 C20 1.380(4) . ?
C20 C21 1.390(4) . ?
C21 C22 1.395(4) . ?
C22 C23 1.413(4) . ?
C22 C26 1.446(4) . ?
C23 C24 1.486(4) . ?
C24 C25 1.488(4) . ?
C26 C27 1.194(4) . ?
C27 C28 1.444(4) . ?
C28 C32 1.387(4) . ?
C28 C29 1.407(4) . ?
C29 C30 1.396(3) . ?
C31 C32 1.396(4) . ?
C33 C34 1.510(4) . ?
C35 C36 1.511(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21155426
2 PubChem 139089603
