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#$Date: 2022-09-14 21:32:59 +0300 (Wed, 14 Sep 2022) $
#$Revision: 277840 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/02/04/4020495.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_4020495
loop_
_publ_author_name
'Arnaud Salaün'
'Michel Potel'
'Thierry Roisnel'
'Philippe Gall'
'Philippe Le Grel'
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              6499
_journal_page_last               6502
_journal_paper_doi               10.1021/jo050938g
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C41 H50 N8 O7 , H2 O1'
_chemical_formula_sum            'C41 H52 N8 O8'
_chemical_formula_weight         784.91
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                106.925(3)
_cell_angle_beta                 101.196(3)
_cell_angle_gamma                96.105(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3100(6)
_cell_length_b                   13.8731(3)
_cell_length_c                   17.3108(12)
_cell_measurement_temperature    100(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     2066.4(2)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.261
_cod_database_code               4020495
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 -0.1521(3) 0.1172(2) 0.67023(15) 0.0473(6) Uani 1 1 d . . .
O2 O -0.1699(3) -0.0236(2) 0.56679(15) 0.0653(8) Uani 1 1 d . . .
O3 O 0.0146(3) 0.23502(17) 0.82177(13) 0.0404(6) Uani 1 1 d . . .
O4 O 0.2335(2) -0.08535(15) 0.74134(12) 0.0324(5) Uani 1 1 d . . .
O5 O -0.2025(2) -0.02260(16) 0.84765(12) 0.0348(5) Uani 1 1 d . . .
O6 O -0.4622(2) -0.32027(15) 0.58974(12) 0.0333(5) Uani 1 1 d . . .
O7 O -0.6542(2) -0.34489(15) 0.65022(12) 0.0316(5) Uani 1 1 d . . .
N1 N 0.1504(3) 0.16479(19) 0.69416(15) 0.0343(6) Uani 1 1 d . . .
N2 N 0.1680(3) 0.1326(2) 0.76535(15) 0.0328(6) Uani 1 1 d . . .
N3 N 0.2098(3) 0.04989(18) 0.88731(14) 0.0286(6) Uani 1 1 d . . .
N4 N 0.1051(3) -0.04031(19) 0.84126(15) 0.0278(6) Uani 1 1 d . . .
N5 N -0.1128(3) -0.20049(18) 0.76739(14) 0.0279(6) Uani 1 1 d . . .
N6 N -0.2065(3) -0.14730(19) 0.72733(15) 0.0282(6) Uani 1 1 d . . .
N7 N -0.4635(3) -0.11403(18) 0.64863(15) 0.0319(6) Uani 1 1 d . . .
N8 N -0.5468(3) -0.18818(19) 0.67210(15) 0.0299(6) Uani 1 1 d . . .
C1 C -0.0924(4) 0.0538(3) 0.6176(2) 0.0467(9) Uani 1 1 d . . .
C2 C 0.0685(4) 0.0804(3) 0.62071(19) 0.0419(9) Uani 1 1 d . . .
H2A H 0.1151 0.0192 0.619 0.05 Uiso 1 1 calc R . .
H2B H 0.0777 0.0988 0.5705 0.05 Uiso 1 1 calc R . .
C3 C 0.2983(4) 0.2034(3) 0.6841(2) 0.0394(8) Uani 1 1 d . . .
H3A H 0.2841 0.2277 0.6352 0.047 Uiso 1 1 calc R . .
H3B H 0.3545 0.1462 0.6729 0.047 Uiso 1 1 calc R . .
C4 C 0.3883(4) 0.2887(3) 0.7586(2) 0.0402(8) Uani 1 1 d . . .
C5 C 0.3267(5) 0.3702(3) 0.7986(2) 0.0492(9) Uani 1 1 d . . .
H5 H 0.2237 0.3708 0.7809 0.059 Uiso 1 1 calc R . .
C6 C 0.4149(6) 0.4507(3) 0.8645(3) 0.0692(13) Uani 1 1 d . . .
H6A H 0.3717 0.5058 0.8921 0.083 Uiso 1 1 calc R . .
C7 C 0.5650(7) 0.4514(4) 0.8901(3) 0.0798(16) Uani 1 1 d . . .
H7 H 0.6252 0.5078 0.9343 0.096 Uiso 1 1 calc R . .
C8 C 0.6272(5) 0.3710(4) 0.8520(3) 0.0763(15) Uani 1 1 d . . .
H8A H 0.7302 0.3711 0.8702 0.092 Uiso 1 1 calc R . .
C9 C 0.5398(5) 0.2896(3) 0.7869(3) 0.0594(11) Uani 1 1 d . . .
H9 H 0.5833 0.2335 0.7612 0.071 Uiso 1 1 calc R . .
C10 C 0.0999(4) 0.1733(2) 0.82548(18) 0.0325(7) Uani 1 1 d . . .
C11 C 0.1351(4) 0.1388(2) 0.90122(17) 0.0314(7) Uani 1 1 d . . .
H11A H 0.1993 0.196 0.948 0.038 Uiso 1 1 calc R . .
H11B H 0.0415 0.1217 0.9172 0.038 Uiso 1 1 calc R . .
C12 C 0.2901(3) 0.0368(2) 0.96487(18) 0.0341(8) Uani 1 1 d . . .
H12A H 0.3226 -0.0306 0.9521 0.041 Uiso 1 1 calc R . .
H12B H 0.2225 0.0383 1.0027 0.041 Uiso 1 1 calc R . .
C13 C 0.4247(4) 0.1211(2) 1.00742(18) 0.0329(7) Uani 1 1 d . . .
C14 C 0.5223(4) 0.1470(3) 0.9624(2) 0.0469(9) Uani 1 1 d . . .
H14 H 0.5018 0.1151 0.904 0.056 Uiso 1 1 calc R . .
C15 C 0.6487(4) 0.2191(3) 1.0027(2) 0.0501(10) Uani 1 1 d . . .
H15 H 0.7154 0.2364 0.9717 0.06 Uiso 1 1 calc R . .
C16 C 0.6798(4) 0.2667(3) 1.0875(2) 0.0425(8) Uani 1 1 d . . .
H16 H 0.7669 0.3166 1.1148 0.051 Uiso 1 1 calc R . .
C17 C 0.5836(4) 0.2411(3) 1.1322(2) 0.0429(9) Uani 1 1 d . . .
H17 H 0.6043 0.2735 1.1906 0.051 Uiso 1 1 calc R . .
C18 C 0.4573(4) 0.1688(2) 1.09263(19) 0.0376(8) Uani 1 1 d . . .
H18 H 0.3917 0.1514 1.1241 0.045 Uiso 1 1 calc R . .
C19 C 0.1303(3) -0.1042(2) 0.77298(17) 0.0277(7) Uani 1 1 d . . .
C20 C 0.0234(3) -0.2046(2) 0.73660(18) 0.0296(7) Uani 1 1 d . . .
H20A H -0.0033 -0.2227 0.6753 0.036 Uiso 1 1 calc R . .
H20B H 0.0729 -0.259 0.7507 0.036 Uiso 1 1 calc R . .
C21 C -0.1970(3) -0.3030(2) 0.75542(18) 0.0312(7) Uani 1 1 d . . .
H21A H -0.2105 -0.3465 0.697 0.037 Uiso 1 1 calc R . .
H21B H -0.2968 -0.2955 0.7658 0.037 Uiso 1 1 calc R . .
C22 C -0.1195(3) -0.3549(2) 0.81222(18) 0.0302(7) Uani 1 1 d . . .
C23 C -0.0851(4) -0.3092(3) 0.89782(19) 0.0394(8) Uani 1 1 d . . .
H23 H -0.1072 -0.2431 0.9209 0.047 Uiso 1 1 calc R . .
C24 C -0.0187(4) -0.3593(3) 0.9498(2) 0.0452(9) Uani 1 1 d . . .
H24 H 0.0028 -0.3281 1.0084 0.054 Uiso 1 1 calc R . .
C25 C 0.0161(4) -0.4548(3) 0.9164(2) 0.0458(9) Uani 1 1 d . . .
H25 H 0.0653 -0.4881 0.952 0.055 Uiso 1 1 calc R . .
C26 C -0.0204(4) -0.5017(3) 0.8315(2) 0.0426(8) Uani 1 1 d . . .
H26 H 0.0008 -0.5681 0.8085 0.051 Uiso 1 1 calc R . .
C27 C -0.0879(4) -0.4515(2) 0.7799(2) 0.0365(8) Uani 1 1 d . . .
H27 H -0.113 -0.4839 0.7214 0.044 Uiso 1 1 calc R . .
C28 C -0.2560(3) -0.0669(2) 0.77313(19) 0.0294(7) Uani 1 1 d . . .
C29 C -0.3815(3) -0.0323(2) 0.72427(19) 0.0344(7) Uani 1 1 d . . .
H29A H -0.4508 -0.0089 0.7597 0.041 Uiso 1 1 calc R . .
H29B H -0.3404 0.0265 0.709 0.041 Uiso 1 1 calc R . .
C30 C -0.5605(4) -0.0734(2) 0.5923(2) 0.0379(8) Uani 1 1 d . . .
H30A H -0.4982 -0.0312 0.5697 0.045 Uiso 1 1 calc R . .
H30B H -0.6194 -0.0286 0.6241 0.045 Uiso 1 1 calc R . .
C31 C -0.6654(4) -0.1578(2) 0.52086(19) 0.0340(7) Uani 1 1 d . . .
C32 C -0.8122(4) -0.1852(2) 0.52474(19) 0.0352(8) Uani 1 1 d . . .
H32 H -0.8453 -0.1501 0.5721 0.042 Uiso 1 1 calc R . .
C33 C -0.9095(4) -0.2623(2) 0.46102(19) 0.0385(8) Uani 1 1 d . . .
H33 H -1.0093 -0.2795 0.4641 0.046 Uiso 1 1 calc R . .
C34 C -0.8614(4) -0.3139(3) 0.3933(2) 0.0412(8) Uani 1 1 d . . .
H34 H -0.9285 -0.3668 0.3492 0.049 Uiso 1 1 calc R . .
C35 C -0.7161(4) -0.2901(3) 0.3883(2) 0.0427(9) Uani 1 1 d . . .
H35 H -0.6832 -0.327 0.3414 0.051 Uiso 1 1 calc R . .
C36 C -0.6186(4) -0.2118(3) 0.4522(2) 0.0437(9) Uani 1 1 d . . .
H36 H -0.5189 -0.1952 0.4487 0.052 Uiso 1 1 calc R . .
C37 C -0.5465(3) -0.2880(2) 0.63182(18) 0.0298(7) Uani 1 1 d . . .
C38 C -0.6831(4) -0.4583(2) 0.61410(19) 0.0337(7) Uani 1 1 d . . .
C39 C -0.5485(4) -0.5017(3) 0.6446(2) 0.0421(8) Uani 1 1 d . . .
H39A H -0.5224 -0.4786 0.7055 0.063 Uiso 1 1 calc R . .
H39B H -0.4645 -0.4779 0.6245 0.063 Uiso 1 1 calc R . .
H39C H -0.5715 -0.5766 0.6236 0.063 Uiso 1 1 calc R . .
C40 C -0.8106(4) -0.4867(3) 0.6510(2) 0.0455(9) Uani 1 1 d . . .
H40A H -0.7764 -0.4658 0.7117 0.068 Uiso 1 1 calc R . .
H40B H -0.8449 -0.5609 0.629 0.068 Uiso 1 1 calc R . .
H40C H -0.8927 -0.4517 0.6362 0.068 Uiso 1 1 calc R . .
C41 C -0.7321(4) -0.4896(3) 0.52045(19) 0.0419(8) Uani 1 1 d . . .
H41A H -0.8192 -0.4593 0.5048 0.063 Uiso 1 1 calc R . .
H41B H -0.7579 -0.5643 0.4974 0.063 Uiso 1 1 calc R . .
H41C H -0.6511 -0.4655 0.4984 0.063 Uiso 1 1 calc R . .
O8 O -0.2404(3) -0.2402(2) 0.52108(16) 0.0576(7) Uani 1 1 d . . .
H1 H -0.072(5) 0.172(3) 0.714(3) 0.086 Uiso 1 1 d . . .
H2 H 0.221(5) 0.085(3) 0.770(2) 0.069 Uiso 1 1 d . . .
H4 H 0.030(5) -0.050(3) 0.859(2) 0.069 Uiso 1 1 d . . .
H6 H -0.256(4) -0.178(3) 0.672(2) 0.069 Uiso 1 1 d . . .
H8 H -0.623(5) -0.165(3) 0.692(2) 0.069 Uiso 1 1 d . . .
H81 H -0.214(5) -0.145(3) 0.548(2) 0.086 Uiso 1 1 d . . .
H82 H -0.350(5) -0.267(3) 0.544(2) 0.086 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
O1 C1 1.322(4) . ?
O1 H1 1.01(5) . ?
O2 C1 1.219(4) . ?
O3 C10 1.236(4) . ?
O4 C19 1.235(3) . ?
O5 C28 1.231(3) . ?
O6 C37 1.206(3) . ?
O7 C37 1.354(4) . ?
O7 C38 1.487(3) . ?
N1 N2 1.415(3) . ?
N1 C2 1.461(4) . ?
N1 C3 1.484(4) . ?
N2 C10 1.339(4) . ?
N2 H2 0.88(4) . ?
N3 N4 1.417(3) . ?
N3 C11 1.462(4) . ?
N3 C12 1.475(4) . ?
N4 C19 1.334(4) . ?
N4 H4 0.83(4) . ?
N5 N6 1.410(3) . ?
N5 C20 1.468(4) . ?
N5 C21 1.486(4) . ?
N6 C28 1.349(4) . ?
N6 H6 0.93(4) . ?
N7 N8 1.422(3) . ?
N7 C29 1.465(4) . ?
N7 C30 1.474(4) . ?
N8 C37 1.358(4) . ?
N8 H8 0.90(4) . ?
C1 C2 1.490(5) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 C4 1.499(5) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
C4 C5 1.386(5) . ?
C4 C9 1.398(5) . ?
C5 C6 1.386(5) . ?
C5 H5 0.95 . ?
C6 C7 1.379(7) . ?
C6 H6A 0.95 . ?
C7 C8 1.368(7) . ?
C7 H7 0.95 . ?
C8 C9 1.384(6) . ?
C8 H8A 0.95 . ?
C9 H9 0.95 . ?
C10 C11 1.512(4) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 C13 1.520(4) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?
C13 C18 1.386(4) . ?
C13 C14 1.389(4) . ?
C14 C15 1.377(5) . ?
C14 H14 0.95 . ?
C15 C16 1.381(5) . ?
C15 H15 0.95 . ?
C16 C17 1.373(5) . ?
C16 H16 0.95 . ?
C17 C18 1.376(5) . ?
C17 H17 0.95 . ?
C18 H18 0.95 . ?
C19 C20 1.509(4) . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 C22 1.501(4) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 C27 1.380(4) . ?
C22 C23 1.388(4) . ?
C23 C24 1.383(5) . ?
C23 H23 0.95 . ?
C24 C25 1.383(5) . ?
C24 H24 0.95 . ?
C25 C26 1.379(5) . ?
C25 H25 0.95 . ?
C26 C27 1.385(5) . ?
C26 H26 0.95 . ?
C27 H27 0.95 . ?
C28 C29 1.511(4) . ?
C29 H29A 0.99 . ?
C29 H29B 0.99 . ?
C30 C31 1.516(4) . ?
C30 H30A 0.99 . ?
C30 H30B 0.99 . ?
C31 C36 1.384(4) . ?
C31 C32 1.399(4) . ?
C32 C33 1.379(4) . ?
C32 H32 0.95 . ?
C33 C34 1.368(4) . ?
C33 H33 0.95 . ?
C34 C35 1.384(5) . ?
C34 H34 0.95 . ?
C35 C36 1.388(5) . ?
C35 H35 0.95 . ?
C36 H36 0.95 . ?
C38 C41 1.512(4) . ?
C38 C39 1.517(5) . ?
C38 C40 1.522(4) . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
O8 H81 1.24(5) . ?
O8 H82 1.22(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21154849
