#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:47:52 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178755 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/09/4100965.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_4100965
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_moiety         'C47 H56 N4 O4'
_chemical_formula_sum            'C47 H56 N4 O4'
_chemical_formula_weight         740.96
_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                 118.090(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.1133(10)
_cell_length_b                   24.338(2)
_cell_length_c                   13.7730(6)
_cell_measurement_temperature    150(1)
_cell_volume                     4173.6(5)
_diffrn_ambient_temperature      150(1)
_exptl_crystal_density_diffrn    1.179
_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      'P 21/c'
_cod_database_code               4100965
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
O1 O 0.3679(2) 0.55437(15) 0.6595(3) 0.0577(10) Uani 1 1 d . . .
H1 H 0.4264 0.5490 0.6589 0.087 Uiso 1 1 calc R . .
O2 O 0.6193(3) 0.37051(15) 0.7426(3) 0.0599(10) Uani 1 1 d . . .
H2 H 0.6427 0.4012 0.7357 0.090 Uiso 1 1 calc R . .
O3 O 0.8503(6) 0.7497(3) 0.5133(5) 0.152(3) Uani 1 1 d . . .
O4 O 0.8353(4) 0.6961(3) 0.3852(5) 0.1162(19) Uani 1 1 d . . .
N1 N 0.6407(3) 0.47632(17) 0.7469(3) 0.0491(11) Uani 1 1 d . . .
N2 N 0.5145(3) 0.56350(18) 0.6007(4) 0.0498(11) Uani 1 1 d . . .
N3 N 0.8600(3) 0.5884(2) 0.8976(4) 0.0575(12) Uani 1 1 d . . .
N4 N 0.8235(4) 0.7067(3) 0.4655(5) 0.0887(18) Uani 1 1 d . . .
C1 C 0.6879(3) 0.5275(2) 0.7329(4) 0.0473(13) Uani 1 1 d . . .
H1A H 0.6845 0.5562 0.7830 0.057 Uiso 1 1 calc R . .
C2 C 0.8036(4) 0.5172(2) 0.7622(4) 0.0487(13) Uani 1 1 d . . .
C3 C 0.8315(4) 0.4775(2) 0.7081(5) 0.0565(14) Uani 1 1 d . . .
H3A H 0.7763 0.4569 0.6508 0.068 Uiso 1 1 calc R . .
C4 C 0.9382(4) 0.4670(2) 0.7352(5) 0.0620(15) Uani 1 1 d . . .
H4A H 0.9548 0.4401 0.6956 0.074 Uiso 1 1 calc R . .
C5 C 1.0180(4) 0.4952(3) 0.8178(5) 0.0622(16) Uani 1 1 d . . .
H5A H 1.0905 0.4869 0.8370 0.075 Uiso 1 1 calc R . .
C6 C 0.9966(4) 0.5362(2) 0.8754(4) 0.0539(14) Uani 1 1 d . . .
C7 C 1.0775(4) 0.5669(3) 0.9598(5) 0.0721(18) Uani 1 1 d . . .
H7A H 1.1510 0.5599 0.9816 0.087 Uiso 1 1 calc R . .
C8 C 1.0488(4) 0.6068(3) 1.0098(5) 0.0735(18) Uani 1 1 d . . .
H8A H 1.1022 0.6280 1.0674 0.088 Uiso 1 1 calc R . .
C9 C 0.9402(4) 0.6163(3) 0.9757(5) 0.0671(17) Uani 1 1 d . . .
H9A H 0.9225 0.6449 1.0113 0.080 Uiso 1 1 calc R . .
C10 C 0.8863(4) 0.5482(2) 0.8462(4) 0.0536(14) Uani 1 1 d . . .
C11 C 0.6203(4) 0.5465(2) 0.6113(4) 0.0517(14) Uani 1 1 d . . .
H11A H 0.6072 0.5133 0.5639 0.062 Uiso 1 1 calc R . .
C12 C 0.6752(4) 0.5887(2) 0.5739(4) 0.0506(14) Uani 1 1 d . . .
C13 C 0.7183(4) 0.6366(2) 0.6353(5) 0.0562(15) Uani 1 1 d . . .
H13A H 0.7143 0.6426 0.7014 0.067 Uiso 1 1 calc R . .
C14 C 0.7670(4) 0.6753(3) 0.5991(5) 0.0661(17) Uani 1 1 d . . .
H14A H 0.7954 0.7083 0.6393 0.079 Uiso 1 1 calc R . .
C15 C 0.7734(4) 0.6654(2) 0.5059(5) 0.0582(15) Uani 1 1 d . . .
C16 C 0.7334(4) 0.6181(3) 0.4430(5) 0.0654(17) Uani 1 1 d . . .
H16A H 0.7396 0.6122 0.3780 0.079 Uiso 1 1 calc R . .
C17 C 0.6837(4) 0.5797(2) 0.4795(5) 0.0566(15) Uani 1 1 d . . .
H17A H 0.6554 0.5469 0.4386 0.068 Uiso 1 1 calc R . .
C18 C 0.5797(4) 0.4784(2) 0.7907(4) 0.0520(14) Uani 1 1 d . . .
H18A H 0.5666 0.5132 0.8133 0.062 Uiso 1 1 calc R . .
C19 C 0.5291(4) 0.4308(3) 0.8081(4) 0.0566(15) Uani 1 1 d . . .
C20 C 0.4569(4) 0.4387(3) 0.8519(5) 0.0665(17) Uani 1 1 d . . .
H20A H 0.4419 0.4749 0.8665 0.080 Uiso 1 1 calc R . .
C21 C 0.4078(4) 0.3944(3) 0.8737(5) 0.0666(17) Uani 1 1 d . . .
C22 C 0.4298(4) 0.3428(3) 0.8463(5) 0.0677(18) Uani 1 1 d . . .
H22A H 0.3954 0.3123 0.8594 0.081 Uiso 1 1 calc R . .
C23 C 0.4979(4) 0.3317(3) 0.8013(5) 0.0611(16) Uani 1 1 d . . .
C24 C 0.5492(4) 0.3777(3) 0.7833(4) 0.0556(15) Uani 1 1 d . . .
C25 C 0.3312(5) 0.4015(3) 0.9242(5) 0.0748(19) Uani 1 1 d . . .
C26 C 0.3812(7) 0.3740(4) 1.0340(7) 0.129(3) Uani 1 1 d . . .
H26A H 0.3922 0.3349 1.0249 0.194 Uiso 1 1 calc R . .
H26B H 0.3336 0.3776 1.0674 0.194 Uiso 1 1 calc R . .
H26C H 0.4505 0.3912 1.0818 0.194 Uiso 1 1 calc R . .
C27 C 0.2195(5) 0.3807(3) 0.8433(7) 0.109(3) Uani 1 1 d . . .
H27A H 0.2236 0.3417 0.8276 0.163 Uiso 1 1 calc R . .
H27B H 0.1919 0.4018 0.7748 0.163 Uiso 1 1 calc R . .
H27C H 0.1711 0.3851 0.8756 0.163 Uiso 1 1 calc R . .
C28 C 0.3161(5) 0.4622(3) 0.9431(5) 0.086(2) Uani 1 1 d . . .
H28A H 0.3854 0.4781 0.9952 0.129 Uiso 1 1 calc R . .
H28B H 0.2657 0.4653 0.9733 0.129 Uiso 1 1 calc R . .
H28C H 0.2873 0.4820 0.8731 0.129 Uiso 1 1 calc R . .
C29 C 0.5217(4) 0.2741(3) 0.7773(5) 0.0723(18) Uani 1 1 d . . .
C30 C 0.4523(5) 0.2305(3) 0.7982(6) 0.087(2) Uani 1 1 d . . .
H30A H 0.4649 0.2334 0.8743 0.131 Uiso 1 1 calc R . .
H30B H 0.4722 0.1936 0.7856 0.131 Uiso 1 1 calc R . .
H30C H 0.3761 0.2370 0.7477 0.131 Uiso 1 1 calc R . .
C31 C 0.6408(4) 0.2598(3) 0.8532(6) 0.090(2) Uani 1 1 d . . .
H31A H 0.6566 0.2634 0.9302 0.136 Uiso 1 1 calc R . .
H31B H 0.6866 0.2850 0.8383 0.136 Uiso 1 1 calc R . .
H31C H 0.6547 0.2220 0.8390 0.136 Uiso 1 1 calc R . .
C32 C 0.4993(5) 0.2679(3) 0.6560(5) 0.0769(19) Uani 1 1 d . . .
H32A H 0.5418 0.2950 0.6406 0.115 Uiso 1 1 calc R . .
H32B H 0.4228 0.2740 0.6065 0.115 Uiso 1 1 calc R . .
H32C H 0.5192 0.2308 0.6446 0.115 Uiso 1 1 calc R . .
C33 C 0.4582(4) 0.6015(2) 0.5320(4) 0.0526(14) Uani 1 1 d . . .
H33A H 0.4856 0.6196 0.4893 0.063 Uiso 1 1 calc R . .
C34 C 0.3518(4) 0.6171(2) 0.5194(4) 0.0480(13) Uani 1 1 d . . .
C35 C 0.3104(4) 0.5930(2) 0.5834(4) 0.0489(13) Uani 1 1 d . . .
C36 C 0.2083(4) 0.6085(2) 0.5695(4) 0.0516(14) Uani 1 1 d . . .
C37 C 0.1540(4) 0.6477(2) 0.4890(5) 0.0564(15) Uani 1 1 d . . .
H37A H 0.0849 0.6584 0.4782 0.068 Uiso 1 1 calc R . .
C38 C 0.1914(4) 0.6729(2) 0.4227(4) 0.0552(15) Uani 1 1 d . . .
C39 C 0.2919(4) 0.6564(2) 0.4397(4) 0.0540(14) Uani 1 1 d . . .
H39A H 0.3210 0.6722 0.3963 0.065 Uiso 1 1 calc R . .
C40 C 0.1596(4) 0.5818(2) 0.6358(5) 0.0585(15) Uani 1 1 d . . .
C41 C 0.2308(4) 0.5951(3) 0.7595(5) 0.0714(17) Uani 1 1 d . . .
H41A H 0.3037 0.5813 0.7835 0.107 Uiso 1 1 calc R . .
H41B H 0.2006 0.5776 0.8028 0.107 Uiso 1 1 calc R . .
H41C H 0.2333 0.6350 0.7703 0.107 Uiso 1 1 calc R . .
C42 C 0.1505(4) 0.5192(2) 0.6176(5) 0.0665(16) Uani 1 1 d . . .
H42A H 0.1054 0.5114 0.5392 0.100 Uiso 1 1 calc R . .
H42B H 0.1180 0.5028 0.6599 0.100 Uiso 1 1 calc R . .
H42C H 0.2222 0.5037 0.6421 0.100 Uiso 1 1 calc R . .
C43 C 0.0465(4) 0.6034(3) 0.6026(5) 0.0711(17) Uani 1 1 d . . .
H43A H -0.0007 0.5953 0.5248 0.107 Uiso 1 1 calc R . .
H43B H 0.0494 0.6432 0.6143 0.107 Uiso 1 1 calc R . .
H43C H 0.0184 0.5856 0.6476 0.107 Uiso 1 1 calc R . .
C44 C 0.1237(4) 0.7151(2) 0.3369(5) 0.0638(16) Uani 1 1 d . . .
C45 C 0.1758(6) 0.7365(3) 0.2712(6) 0.101(2) Uani 1 1 d . . .
H45A H 0.1942 0.7056 0.2377 0.152 Uiso 1 1 calc R . .
H45B H 0.2412 0.7567 0.3198 0.152 Uiso 1 1 calc R . .
H45C H 0.1259 0.7610 0.2134 0.152 Uiso 1 1 calc R . .
C46 C 0.0940(6) 0.7637(3) 0.3894(6) 0.099(2) Uani 1 1 d . . .
H46A H 0.1596 0.7827 0.4415 0.148 Uiso 1 1 calc R . .
H46B H 0.0560 0.7498 0.4284 0.148 Uiso 1 1 calc R . .
H46C H 0.0476 0.7893 0.3317 0.148 Uiso 1 1 calc R . .
C47 C 0.0172(5) 0.6883(3) 0.2565(6) 0.096(2) Uani 1 1 d . . .
H47A H 0.0312 0.6573 0.2197 0.143 Uiso 1 1 calc R . .
H47B H -0.0281 0.7154 0.2014 0.143 Uiso 1 1 calc R . .
H47C H -0.0198 0.6751 0.2970 0.143 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 C35 1.356(6) . ?
O2 C24 1.358(6) . ?
O3 N4 1.199(8) . ?
O4 N4 1.221(7) . ?
N1 C18 1.263(6) . ?
N1 C1 1.467(6) . ?
N2 C33 1.294(6) . ?
N2 C11 1.488(6) . ?
N3 C9 1.325(7) . ?
N3 C10 1.357(7) . ?
N4 C15 1.481(8) . ?
C1 C2 1.507(6) . ?
C1 C11 1.557(7) . ?
C2 C3 1.385(7) . ?
C2 C10 1.415(7) . ?
C3 C4 1.395(7) . ?
C4 C5 1.352(8) . ?
C5 C6 1.393(8) . ?
C6 C7 1.401(8) . ?
C6 C10 1.443(7) . ?
C7 C8 1.358(8) . ?
C8 C9 1.394(7) . ?
C11 C12 1.516(7) . ?
C12 C17 1.379(7) . ?
C12 C13 1.399(7) . ?
C13 C14 1.390(7) . ?
C14 C15 1.349(8) . ?
C15 C16 1.391(8) . ?
C16 C17 1.396(8) . ?
C18 C19 1.441(7) . ?
C19 C24 1.399(8) . ?
C19 C20 1.420(7) . ?
C20 C21 1.388(8) . ?
C21 C22 1.388(8) . ?
C21 C25 1.545(8) . ?
C22 C23 1.394(8) . ?
C23 C24 1.418(8) . ?
C23 C29 1.514(8) . ?
C25 C26 1.494(9) . ?
C25 C27 1.527(9) . ?
C25 C28 1.532(9) . ?
C29 C31 1.544(8) . ?
C29 C32 1.555(9) . ?
C29 C30 1.559(8) . ?
C33 C34 1.477(7) . ?
C34 C35 1.397(7) . ?
C34 C39 1.401(7) . ?
C35 C36 1.413(7) . ?
C36 C37 1.388(7) . ?
C36 C40 1.525(7) . ?
C37 C38 1.394(7) . ?
C38 C39 1.383(7) . ?
C38 C44 1.518(8) . ?
C40 C43 1.532(7) . ?
C40 C42 1.538(8) . ?
C40 C41 1.550(8) . ?
C44 C45 1.501(8) . ?
C44 C47 1.531(8) . ?
C44 C46 1.543(8) . ?
