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#$Date: 2025-08-04 10:03:09 +0300 (Mon, 04 Aug 2025) $
#$Revision: 301442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/10/7051054.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_7051054
_journal_issue                   3
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              408
_journal_page_last               415
_journal_paper_doi               10.1039/b008262g
_journal_volume                  25
_journal_year                    2001
_chemical_formula_sum            'C30 H34 N14 O6'
_chemical_formula_weight         686.71
_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                 90.530(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2230(10)
_cell_length_b                   7.226(2)
_cell_length_c                   40.737(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3303.5(10)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.381
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7051054
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
O11 O 0.3397(2) 0.1558(5) 0.00577(7) 0.0772(8) Uani 1 1 d . . .
O21 O -0.0345(3) 0.1272(4) -0.04585(7) 0.0781(8) Uani 1 1 d . . .
O31 O 0.3035(3) 0.0477(5) -0.10277(6) 0.0871(10) Uani 1 1 d . . .
N11 N 0.3226(3) 0.0890(4) -0.04780(7) 0.0599(8) Uani 1 1 d . . .
N21 N 0.1333(3) 0.0747(4) -0.07400(7) 0.0551(7) Uani 1 1 d . . .
C11 C 0.2758(3) 0.1284(5) -0.01741(9) 0.0557(9) Uani 1 1 d . . .
C21 C 0.1449(3) 0.1324(7) -0.01519(10) 0.0562(9) Uani 1 1 d . . .
C31 C 0.0724(3) 0.1137(5) -0.04569(9) 0.0545(9) Uani 1 1 d . . .
C41 C 0.2561(4) 0.0699(5) -0.07638(10) 0.0610(10) Uani 1 1 d . . .
C51 C 0.4526(4) 0.0735(8) -0.05133(12) 0.0887(15) Uani 1 1 d . . .
H511 H 0.4885 0.0523 -0.0302 0.106 Uiso 1 1 calc R . .
H512 H 0.4834 0.1860 -0.0605 0.106 Uiso 1 1 calc R . .
H513 H 0.4707 -0.0280 -0.0656 0.106 Uiso 1 1 calc R . .
C61 C 0.0653(4) 0.0465(6) -0.10458(9) 0.0705(11) Uani 1 1 d . . .
H613 H 0.0834 -0.0732 -0.1135 0.085 Uiso 1 1 calc R . .
H614 H 0.0863 0.1404 -0.1202 0.085 Uiso 1 1 calc R . .
H615 H -0.0184 0.0539 -0.1001 0.085 Uiso 1 1 calc R . .
O12 O 0.4606(3) 0.5135(6) 0.10755(9) 0.1002(11) Uani 1 1 d . . .
O22 O 0.7660(3) 0.6694(6) 0.17958(7) 0.1013(12) Uani 1 1 d . . .
O32 O 0.4606(3) 1.0624(5) 0.16034(10) 0.1122(13) Uani 1 1 d . . .
N12 N 0.4521(3) 0.7818(5) 0.13633(8) 0.0656(9) Uani 1 1 d . . .
N22 N 0.6133(3) 0.8672(5) 0.17170(8) 0.0705(10) Uani 1 1 d . . .
C12 C 0.5019(4) 0.6124(7) 0.12897(11) 0.0681(11) Uani 1 1 d . . .
C22 C 0.6062(4) 0.5603(6) 0.14848(10) 0.0704(11) Uani 1 1 d . . .
H221 H 0.5818 0.4636 0.1635 0.084 Uiso 1 1 calc R . .
H222 H 0.6635 0.5055 0.1337 0.084 Uiso 1 1 calc R . .
C32 C 0.6679(3) 0.6982(7) 0.16741(9) 0.0687(12) Uani 1 1 d . . .
C42 C 0.5058(4) 0.9147(7) 0.15635(10) 0.0684(11) Uani 1 1 d . . .
C52 C 0.3404(4) 0.8348(9) 0.11932(12) 0.0979(17) Uani 1 1 d . . .
H521 H 0.3143 0.7349 0.1055 0.118 Uiso 1 1 calc R . .
H522 H 0.3540 0.9429 0.1062 0.118 Uiso 1 1 calc R . .
H523 H 0.2802 0.8609 0.1353 0.118 Uiso 1 1 calc R . .
C62 C 0.6763(6) 1.0074(11) 0.19001(18) 0.148(3) Uani 1 1 d . . .
H623 H 0.6208 1.0982 0.1977 0.177 Uiso 1 1 calc R . .
H625 H 0.7337 1.0659 0.1761 0.177 Uiso 1 1 calc R . .
H624 H 0.7164 0.9515 0.2084 0.177 Uiso 1 1 calc R . .
N31 N 0.0455(2) 0.3607(4) 0.06109(6) 0.0476(7) Uani 1 1 d . . .
N41 N -0.0819(2) 0.4729(4) 0.10297(6) 0.0429(6) Uani 1 1 d . . .
N51 N 0.1258(2) 0.4368(4) 0.11380(6) 0.0469(7) Uani 1 1 d . . .
N61 N 0.2448(3) 0.3234(6) 0.07314(9) 0.0715(10) Uani 1 1 d . . .
N71 N 0.0004(3) 0.5519(4) 0.15269(7) 0.0502(7) Uani 1 1 d . . .
C71 C -0.0599(3) 0.4108(4) 0.07302(8) 0.0419(7) Uani 1 1 d . . .
C81 C 0.1353(3) 0.3778(5) 0.08323(8) 0.0478(8) Uani 1 1 d . . .
C91 C 0.0155(3) 0.4850(4) 0.12243(7) 0.0414(7) Uani 1 1 d . . .
C101 C -0.1635(3) 0.3961(4) 0.04993(7) 0.0424(7) Uani 1 1 d . . .
C111 C -0.1486(3) 0.3603(5) 0.01723(8) 0.0525(9) Uani 1 1 d . . .
C121 C -0.2451(4) 0.3458(6) -0.00424(10) 0.0639(10) Uani 1 1 d . . .
C131 C -0.3579(4) 0.3677(6) 0.00824(12) 0.0744(13) Uani 1 1 d . . .
C141 C -0.3754(4) 0.4035(7) 0.04073(11) 0.0772(13) Uani 1 1 d . . .
C151 C -0.2786(3) 0.4193(6) 0.06157(11) 0.0659(10) Uani 1 1 d . . .
N32 N 0.2328(2) 0.6526(3) 0.19194(6) 0.0374(6) Uani 1 1 d . . .
N42 N 0.3509(2) 0.8007(3) 0.23263(6) 0.0396(6) Uani 1 1 d . . .
N52 N 0.4093(2) 0.5047(3) 0.21203(6) 0.0419(6) Uani 1 1 d . . .
N62 N 0.2966(3) 0.3762(4) 0.17143(8) 0.0504(7) Uani 1 1 d . . .
N72 N 0.5208(3) 0.6548(5) 0.25070(8) 0.0527(8) Uani 1 1 d . . .
C72 C 0.2572(2) 0.7908(4) 0.21264(7) 0.0342(6) Uani 1 1 d . . .
C82 C 0.3133(2) 0.5127(4) 0.19262(7) 0.0354(7) Uani 1 1 d . . .
C92 C 0.4251(3) 0.6529(4) 0.23169(7) 0.0382(7) Uani 1 1 d . . .
C102 C 0.1720(2) 0.9480(4) 0.21364(7) 0.0359(7) Uani 1 1 d . . .
C112 C 0.0929(3) 0.9781(5) 0.18770(8) 0.0446(8) Uani 1 1 d . . .
C122 C 0.0131(3) 1.1236(5) 0.18853(9) 0.0566(9) Uani 1 1 d . . .
C132 C 0.0106(4) 1.2388(5) 0.21537(9) 0.0605(10) Uani 1 1 d . . .
C142 C 0.0881(3) 1.2105(5) 0.24138(10) 0.0567(9) Uani 1 1 d . . .
C152 C 0.1690(3) 1.0661(5) 0.24030(8) 0.0434(7) Uani 1 1 d . . .
H211 H 0.125(3) 0.230(5) -0.0046(8) 0.044(9) Uiso 1 1 d . . .
H212 H 0.122(4) 0.044(6) -0.0003(10) 0.069(12) Uiso 1 1 d . . .
H611 H 0.315(3) 0.362(5) 0.0874(9) 0.061(10) Uiso 1 1 d . . .
H612 H 0.260(4) 0.258(7) 0.0514(13) 0.109(16) Uiso 1 1 d . . .
H711 H -0.077(4) 0.587(5) 0.1586(8) 0.058(10) Uiso 1 1 d . . .
H712 H 0.063(3) 0.561(5) 0.1667(8) 0.054(10) Uiso 1 1 d . . .
H111 H -0.067(4) 0.348(5) 0.0111(9) 0.068(11) Uiso 1 1 d . . .
H121 H -0.227(4) 0.330(6) -0.0286(11) 0.089(14) Uiso 1 1 d . . .
H131 H -0.419(4) 0.348(6) -0.0064(11) 0.080(12) Uiso 1 1 d . . .
H141 H -0.461(4) 0.415(6) 0.0478(9) 0.077(12) Uiso 1 1 d . . .
H151 H -0.285(3) 0.455(5) 0.0863(10) 0.062(10) Uiso 1 1 d . . .
H621 H 0.343(3) 0.287(6) 0.1716(9) 0.068(13) Uiso 1 1 d . . .
H622 H 0.237(4) 0.372(6) 0.1570(10) 0.072(12) Uiso 1 1 d . . .
H721 H 0.527(3) 0.734(5) 0.2631(9) 0.047(11) Uiso 1 1 d . . .
H722 H 0.566(4) 0.554(6) 0.2530(9) 0.066(12) Uiso 1 1 d . . .
H112 H 0.094(3) 0.894(5) 0.1708(9) 0.060(11) Uiso 1 1 d . . .
H122 H -0.045(3) 1.138(5) 0.1663(9) 0.074(11) Uiso 1 1 d . . .
H132 H -0.053(3) 1.329(6) 0.2177(9) 0.065(11) Uiso 1 1 d . . .
H142 H 0.092(3) 1.279(6) 0.2590(10) 0.068(12) Uiso 1 1 d . . .
H152 H 0.217(2) 1.058(4) 0.2584(7) 0.030(7) 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
O11 C11 1.197(4) . ?
O21 C31 1.204(4) . ?
O31 C41 1.214(4) . ?
N11 C11 1.379(5) . ?
N11 C41 1.384(5) . ?
N11 C51 1.471(5) . ?
N21 C31 1.375(5) . ?
N21 C41 1.382(5) . ?
N21 C61 1.470(5) . ?
C11 C21 1.473(5) . ?
C21 C31 1.485(5) . ?
C21 H211 0.86(4) . ?
C21 H212 0.92(4) . ?
C51 H511 0.9600 . ?
C51 H512 0.9600 . ?
C51 H513 0.9600 . ?
C61 H613 0.9600 . ?
C61 H614 0.9600 . ?
C61 H615 0.9600 . ?
O12 C12 1.216(5) . ?
O22 C32 1.221(5) . ?
O32 C42 1.193(5) . ?
N12 C12 1.380(5) . ?
N12 C42 1.394(6) . ?
N12 C52 1.477(5) . ?
N22 C32 1.378(5) . ?
N22 C42 1.397(5) . ?
N22 C62 1.440(7) . ?
C12 C22 1.459(6) . ?
C22 C32 1.434(6) . ?
C22 H221 0.9700 . ?
C22 H222 0.9700 . ?
C52 H521 0.9600 . ?
C52 H522 0.9600 . ?
C52 H523 0.9600 . ?
C62 H623 0.9600 . ?
C62 H625 0.9600 . ?
C62 H624 0.9600 . ?
N31 C71 1.333(4) . ?
N31 C81 1.351(4) . ?
N41 C71 1.325(4) . ?
N41 C91 1.347(4) . ?
N51 C81 1.322(4) . ?
N51 C91 1.337(4) . ?
N61 C81 1.357(4) . ?
N61 H611 1.01(4) . ?
N61 H612 1.02(5) . ?
N71 C91 1.336(4) . ?
N71 H711 0.94(4) . ?
N71 H712 0.90(4) . ?
C71 C101 1.493(4) . ?
C101 C111 1.369(5) . ?
C101 C151 1.390(5) . ?
C111 C121 1.390(5) . ?
C111 H111 0.95(4) . ?
C121 C131 1.377(6) . ?
C121 H121 1.02(4) . ?
C131 C141 1.365(6) . ?
C131 H131 0.92(4) . ?
C141 C151 1.377(5) . ?
C141 H141 1.01(4) . ?
C151 H151 1.04(4) . ?
N32 C72 1.334(4) . ?
N32 C82 1.356(4) . ?
N42 C72 1.326(4) . ?
N42 C92 1.355(4) . ?
N52 C82 1.332(4) . ?
N52 C92 1.348(4) . ?
N62 C82 1.323(4) . ?
N62 H621 0.83(4) . ?
N62 H622 0.89(4) . ?
N72 C92 1.318(4) . ?
N72 H721 0.76(4) . ?
N72 H722 0.89(4) . ?
C72 C102 1.486(4) . ?
C102 C152 1.382(4) . ?
C102 C112 1.391(4) . ?
C112 C122 1.381(5) . ?
C112 H112 0.92(4) . ?
C122 C132 1.374(5) . ?
C122 H122 1.12(4) . ?
C132 C142 1.380(5) . ?
C132 H132 0.97(4) . ?
C142 C152 1.384(5) . ?
C142 H142 0.87(4) . ?
C152 H152 0.91(3) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30652857
