#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/10/04/4100462.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_4100462
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja0455291
_journal_year                    2005
_chemical_formula_moiety         'C46 H41 N5 O6, C4 H8 O2'
_chemical_formula_sum            'C50 H49 N5 O8'
_chemical_formula_weight         847.97
_space_group_IT_number           2
_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                106.26(1)
_cell_angle_beta                 106.353(10)
_cell_angle_gamma                100.402(5)
_cell_formula_units_Z            2
_cell_length_a                   11.819(2)
_cell_length_b                   13.490(2)
_cell_length_c                   15.6589(9)
_cell_measurement_temperature    113.2
_cell_volume                     2206.7(5)
_exptl_crystal_density_diffrn    1.276
_cod_original_formula_sum        'C50 H49 N5 O8 '
_cod_database_code               4100462
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.4928(1) 0.15361(10) 0.51193(9) 0.0345(3) Uani 1.00 d . . .
O2 O 0.5815(1) 0.33093(10) 0.55061(9) 0.0343(3) Uani 1.00 d . . .
O3 O -0.0930(1) 0.3756(1) 0.2492(1) 0.0416(4) Uani 1.00 d . . .
O4 O 0.5101(1) 0.59324(10) 0.08785(9) 0.0314(3) Uani 1.00 d . . .
O5 O 0.68749(10) 0.14630(10) 0.34895(8) 0.0291(3) Uani 1.00 d . . .
O6 O 0.00326(10) -0.09543(9) -0.10389(8) 0.0265(3) Uani 1.00 d . . .
O7 O 0.3358(2) 0.2110(2) 0.6819(1) 0.0737(6) Uani 1.00 d . . .
O8 O 0.1394(1) 0.2068(1) 0.6224(1) 0.0433(4) Uani 1.00 d . . .
N1 N 0.0281(1) 0.2737(1) 0.2952(1) 0.0261(4) Uani 1.00 d . . .
N2 N 0.3476(1) 0.5773(1) 0.1359(1) 0.0269(4) Uani 1.00 d . . .
N3 N 0.6612(1) 0.3041(1) 0.33688(10) 0.0242(4) Uani 1.00 d . . .
N4 N 0.1957(1) -0.0713(1) -0.00644(10) 0.0230(4) Uani 1.00 d . . .
N5 N 0.2308(1) 0.3633(1) -0.1130(1) 0.0313(4) Uani 1.00 d . . .
C1 C 0.5948(2) 0.1433(1) 0.5777(1) 0.0283(5) Uani 1.00 d . . .
C2 C 0.7055(2) 0.1522(2) 0.5634(1) 0.0337(5) Uani 1.00 d . . .
C3 C 0.8011(2) 0.1383(2) 0.6288(1) 0.0372(5) Uani 1.00 d . . .
C4 C 0.7843(2) 0.1130(1) 0.7049(1) 0.0360(5) Uani 1.00 d . . .
C5 C 0.6717(2) 0.1016(2) 0.7157(1) 0.0373(5) Uani 1.00 d . . .
C6 C 0.5757(2) 0.1178(1) 0.6527(1) 0.0340(5) Uani 1.00 d . . .
C7 C 0.4942(2) 0.2529(1) 0.5082(1) 0.0268(5) Uani 1.00 d . . .
C8 C 0.3738(1) 0.2536(1) 0.4471(1) 0.0252(4) Uani 1.00 d . . .
C9 C 0.3578(1) 0.3517(1) 0.4421(1) 0.0254(4) Uani 1.00 d . . .
C10 C 0.2460(1) 0.3596(1) 0.3918(1) 0.0259(4) Uani 1.00 d . . .
C11 C 0.1464(1) 0.2675(1) 0.3418(1) 0.0239(4) Uani 1.00 d . . .
C12 C 0.1634(2) 0.1688(1) 0.3452(1) 0.0302(5) Uani 1.00 d . . .
C13 C 0.2750(2) 0.1618(1) 0.3980(1) 0.0305(5) Uani 1.00 d . . .
C14 C -0.0793(2) 0.1944(2) 0.2908(1) 0.0340(5) Uani 1.00 d . . .
C15 C 0.0053(1) 0.3545(1) 0.2611(1) 0.0285(5) Uani 1.00 d . . .
C16 C 0.1006(1) 0.4120(1) 0.2320(1) 0.0238(4) Uani 1.00 d . . .
C17 C 0.1290(1) 0.5230(1) 0.2581(1) 0.0269(5) Uani 1.00 d . . .
C18 C 0.2120(1) 0.5780(1) 0.2281(1) 0.0265(4) Uani 1.00 d . . .
C19 C 0.2631(1) 0.5203(1) 0.1678(1) 0.0227(4) Uani 1.00 d . . .
C20 C 0.2308(1) 0.4084(1) 0.1383(1) 0.0228(4) Uani 1.00 d . . .
C21 C 0.1526(1) 0.3544(1) 0.1724(1) 0.0228(4) Uani 1.00 d . . .
C22 C 0.3104(2) 0.6546(2) 0.0928(1) 0.0369(6) Uani 1.00 d . . .
C23 C 0.4541(1) 0.5556(1) 0.1326(1) 0.0244(4) Uani 1.00 d . . .
C24 C 0.5051(1) 0.4888(1) 0.1864(1) 0.0217(4) Uani 1.00 d . . .
C25 C 0.5562(1) 0.4121(1) 0.1443(1) 0.0240(4) Uani 1.00 d . . .
C26 C 0.6079(1) 0.3507(1) 0.1927(1) 0.0236(4) Uani 1.00 d . . .
C27 C 0.6087(1) 0.3659(1) 0.2841(1) 0.0224(4) Uani 1.00 d . . .
C28 C 0.5606(1) 0.4440(1) 0.3271(1) 0.0260(4) Uani 1.00 d . . .
C29 C 0.5093(1) 0.5056(1) 0.2792(1) 0.0256(4) Uani 1.00 d . . .
C30 C 0.7666(1) 0.3640(1) 0.4244(1) 0.0313(5) Uani 1.00 d . . .
C31 C 0.6273(1) 0.1944(1) 0.3073(1) 0.0224(4) Uani 1.00 d . . .
C32 C 0.5129(1) 0.1318(1) 0.2232(1) 0.0209(4) Uani 1.00 d . . .
C33 C 0.5174(1) 0.0389(1) 0.1595(1) 0.0241(4) Uani 1.00 d . . .
C34 C 0.4140(1) -0.0271(1) 0.0827(1) 0.0246(4) Uani 1.00 d . . .
C35 C 0.3030(1) -0.0013(1) 0.0707(1) 0.0211(4) Uani 1.00 d . . .
C36 C 0.2963(1) 0.0891(1) 0.1363(1) 0.0217(4) Uani 1.00 d . . .
C37 C 0.4016(1) 0.1567(1) 0.2110(1) 0.0212(4) Uani 1.00 d . . .
C38 C 0.1656(2) -0.1856(1) -0.0172(1) 0.0312(5) Uani 1.00 d . . .
C39 C 0.1090(1) -0.0362(1) -0.0599(1) 0.0216(4) Uani 1.00 d . . .
C40 C 0.1466(1) 0.0703(1) -0.0691(1) 0.0206(4) Uani 1.00 d . . .
C41 C 0.0571(1) 0.1214(1) -0.0912(1) 0.0240(4) Uani 1.00 d . . .
C42 C 0.0827(1) 0.2185(1) -0.1061(1) 0.0254(4) Uani 1.00 d . . .
C43 C 0.2014(1) 0.2672(1) -0.1005(1) 0.0236(4) Uani 1.00 d . . .
C44 C 0.2919(1) 0.2136(1) -0.0803(1) 0.0253(4) Uani 1.00 d . . .
C45 C 0.2649(1) 0.1186(1) -0.0645(1) 0.0238(4) Uani 1.00 d . . .
C46 C 0.1403(2) 0.4168(2) -0.1421(2) 0.0368(6) Uani 1.00 d . . .
C47 C 0.1758(3) 0.0558(2) 0.6575(2) 0.081(1) Uani 1.00 d . . .
C48 C 0.2281(2) 0.1639(2) 0.6557(2) 0.0540(7) Uani 1.00 d . . .
C49 C 0.1792(2) 0.3137(2) 0.6207(2) 0.0420(6) Uani 1.00 d . . .
C50 C 0.0669(2) 0.3439(2) 0.5790(2) 0.0512(7) Uani 1.00 d . . .
H1 H 0.7155 0.1675 0.5099 0.0404 Uiso 1.00 calc . . .
H2 H 0.8791 0.1461 0.6216 0.0446 Uiso 1.00 calc . . .
H3 H 0.8507 0.1036 0.7498 0.0432 Uiso 1.00 calc . . .
H4 H 0.6601 0.0823 0.7671 0.0448 Uiso 1.00 calc . . .
H5 H 0.4982 0.1116 0.6607 0.0408 Uiso 1.00 calc . . .
H6 H 0.4256 0.4145 0.4740 0.0304 Uiso 1.00 calc . . .
H7 H 0.2365 0.4279 0.3911 0.0310 Uiso 1.00 calc . . .
H8 H 0.0970 0.1052 0.3106 0.0362 Uiso 1.00 calc . . .
H9 H 0.2843 0.0941 0.4006 0.0366 Uiso 1.00 calc . . .
H10 H -0.1515 0.2154 0.2690 0.0407 Uiso 1.00 calc . . .
H11 H -0.0870 0.1255 0.2484 0.0407 Uiso 1.00 calc . . .
H12 H -0.0685 0.1912 0.3524 0.0407 Uiso 1.00 calc . . .
H13 H 0.0914 0.5619 0.2970 0.0323 Uiso 1.00 calc . . .
H14 H 0.2337 0.6544 0.2484 0.0317 Uiso 1.00 calc . . .
H15 H 0.2625 0.3689 0.0947 0.0273 Uiso 1.00 calc . . .
H16 H 0.1345 0.2784 0.1551 0.0273 Uiso 1.00 calc . . .
H17 H 0.3746 0.7200 0.1203 0.0442 Uiso 1.00 calc . . .
H18 H 0.2937 0.6262 0.0263 0.0442 Uiso 1.00 calc . . .
H19 H 0.2385 0.6678 0.1037 0.0442 Uiso 1.00 calc . . .
H20 H 0.5555 0.4019 0.0816 0.0287 Uiso 1.00 calc . . .
H21 H 0.6427 0.2985 0.1636 0.0282 Uiso 1.00 calc . . .
H22 H 0.5631 0.4552 0.3903 0.0312 Uiso 1.00 calc . . .
H23 H 0.4770 0.5593 0.3094 0.0306 Uiso 1.00 calc . . .
H24 H 0.8377 0.3839 0.4091 0.0374 Uiso 1.00 calc . . .
H25 H 0.7798 0.3200 0.4621 0.0374 Uiso 1.00 calc . . .
H26 H 0.7508 0.4268 0.4588 0.0374 Uiso 1.00 calc . . .
H27 H 0.5926 0.0202 0.1688 0.0288 Uiso 1.00 calc . . .
H28 H 0.4187 -0.0895 0.0384 0.0295 Uiso 1.00 calc . . .
H29 H 0.2197 0.1046 0.1301 0.0260 Uiso 1.00 calc . . .
H30 H 0.3977 0.2204 0.2540 0.0254 Uiso 1.00 calc . . .
H31 H 0.2008 -0.1927 0.0425 0.0374 Uiso 1.00 calc . . .
H32 H 0.0789 -0.2147 -0.0395 0.0374 Uiso 1.00 calc . . .
H33 H 0.1975 -0.2233 -0.0615 0.0374 Uiso 1.00 calc . . .
H34 H -0.0242 0.0893 -0.0963 0.0288 Uiso 1.00 calc . . .
H35 H 0.0194 0.2523 -0.1202 0.0304 Uiso 1.00 calc . . .
H36 H 0.3725 0.2435 -0.0777 0.0303 Uiso 1.00 calc . . .
H37 H 0.3278 0.0845 -0.0500 0.0285 Uiso 1.00 calc . . .
H38 H 0.3143 0.3961 -0.1021 0.0376 Uiso 1.00 calc . . .
H39 H 0.1079 0.4393 -0.0931 0.0442 Uiso 1.00 calc . . .
H40 H 0.1773 0.4777 -0.1539 0.0442 Uiso 1.00 calc . . .
H41 H 0.0758 0.3686 -0.1984 0.0442 Uiso 1.00 calc . . .
H42 H 0.1286 0.0622 0.6979 0.0974 Uiso 1.00 calc . . .
H43 H 0.1247 0.0094 0.5950 0.0974 Uiso 1.00 calc . . .
H44 H 0.2406 0.0270 0.6808 0.0974 Uiso 1.00 calc . . .
H45 H 0.2244 0.3630 0.6834 0.0503 Uiso 1.00 calc . . .
H46 H 0.2293 0.3141 0.5827 0.0503 Uiso 1.00 calc . . .
H47 H 0.0897 0.4139 0.5766 0.0612 Uiso 1.00 calc . . .
H48 H 0.0219 0.2938 0.5166 0.0612 Uiso 1.00 calc . . .
H49 H 0.0173 0.3431 0.6173 0.0612 Uiso 1.00 calc . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.405(2) . . yes
O1 C7 1.354(2) . . yes
O2 C7 1.202(2) . . yes
O3 C15 1.222(2) . . yes
O4 C23 1.236(2) . . yes
O5 C31 1.222(2) . . yes
O6 C39 1.233(2) . . yes
O7 C48 1.208(3) . . yes
O8 C48 1.336(3) . . yes
O8 C49 1.445(2) . . yes
N1 C11 1.413(2) . . yes
N1 C14 1.477(2) . . yes
N1 C15 1.377(2) . . yes
N2 C19 1.434(2) . . yes
N2 C22 1.459(2) . . yes
N2 C23 1.353(2) . . yes
N3 C27 1.431(2) . . yes
N3 C30 1.462(2) . . yes
N3 C31 1.365(2) . . yes
N4 C35 1.424(2) . . yes
N4 C38 1.467(2) . . yes
N4 C39 1.375(2) . . yes
N5 C43 1.363(2) . . yes
N5 C46 1.435(2) . . yes
N5 H38 0.950 . . no
C1 C2 1.378(3) . . yes
C1 C6 1.378(2) . . yes
C2 C3 1.377(3) . . yes
C2 H1 0.950 . . no
C3 C4 1.383(3) . . yes
C3 H2 0.950 . . no
C4 C5 1.375(3) . . yes
C4 H3 0.950 . . no
C5 C6 1.374(3) . . yes
C5 H4 0.950 . . no
C6 H5 0.950 . . no
C7 C8 1.478(2) . . yes
C8 C9 1.390(2) . . yes
C8 C13 1.388(2) . . yes
C9 C10 1.374(2) . . yes
C9 H6 0.950 . . no
C10 C11 1.396(2) . . yes
C10 H7 0.950 . . no
C11 C12 1.396(2) . . yes
C12 C13 1.380(2) . . yes
C12 H8 0.950 . . no
C13 H9 0.950 . . no
C14 H10 0.950 . . no
C14 H11 0.950 . . no
C14 H12 0.950 . . no
C15 C16 1.500(2) . . yes
C16 C17 1.387(2) . . yes
C16 C21 1.393(2) . . yes
C17 C18 1.388(2) . . yes
C17 H13 0.950 . . no
C18 C19 1.393(2) . . yes
C18 H14 0.950 . . no
C19 C20 1.394(2) . . yes
C20 C21 1.386(2) . . yes
C20 H15 0.950 . . no
C21 H16 0.950 . . no
C22 H17 0.950 . . no
C22 H18 0.950 . . no
C22 H19 0.950 . . no
C23 C24 1.491(2) . . yes
C24 C25 1.392(2) . . yes
C24 C29 1.391(2) . . yes
C25 C26 1.381(2) . . yes
C25 H20 0.950 . . no
C26 C27 1.385(2) . . yes
C26 H21 0.950 . . no
C27 C28 1.386(2) . . yes
C28 C29 1.377(2) . . yes
C28 H22 0.950 . . no
C29 H23 0.950 . . no
C30 H24 0.950 . . no
C30 H25 0.950 . . no
C30 H26 0.950 . . no
C31 C32 1.496(2) . . yes
C32 C33 1.387(2) . . yes
C32 C37 1.391(2) . . yes
C33 C34 1.382(2) . . yes
C33 H27 0.950 . . no
C34 C35 1.394(2) . . yes
C34 H28 0.950 . . no
C35 C36 1.388(2) . . yes
C36 C37 1.385(2) . . yes
C36 H29 0.950 . . no
C37 H30 0.950 . . no
C38 H31 0.950 . . no
C38 H32 0.950 . . no
C38 H33 0.950 . . no
C39 C40 1.485(2) . . yes
C40 C41 1.380(2) . . yes
C40 C45 1.404(2) . . yes
C41 C42 1.389(2) . . yes
C41 H34 0.950 . . no
C42 C43 1.404(2) . . yes
C42 H35 0.950 . . no
C43 C44 1.408(2) . . yes
C44 C45 1.371(2) . . yes
C44 H36 0.950 . . no
C45 H37 0.950 . . no
C46 H39 0.950 . . no
C46 H40 0.950 . . no
C46 H41 0.950 . . no
C47 C48 1.489(4) . . yes
C47 H42 0.950 . . no
C47 H43 0.950 . . no
C47 H44 0.950 . . no
C49 C50 1.487(3) . . yes
C49 H45 0.950 . . no
C49 H46 0.950 . . no
C50 H47 0.950 . . no
C50 H48 0.950 . . no
C50 H49 0.950 . . no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659925
