#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/04/4100413.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_4100413
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C36 H52 N8 O15'
_chemical_formula_weight         836.86
_space_group_IT_number           158
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2"c'
_symmetry_space_group_name_H-M   'P 3 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   15.8453(7)
_cell_length_b                   15.8453(7)
_cell_length_c                   33.121(3)
_cell_measurement_temperature    293(2)
_cell_volume                     7201.6(7)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.158
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_database_code               4100413
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z+1/2'
'-x+y, y, z+1/2'
'x, x-y, 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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N5 N 1.0000 0.0000 0.1747(2) 0.0183(14) Uani 1 d S . .
N8 N 1.0000 0.0000 0.5099(2) 0.0316(19) Uani 1 d S . .
N6 N 0.8897(3) 0.0419(3) 0.23211(14) 0.0272(10) Uani 1 d . . .
H6N H 0.9506 0.0805 0.2367 0.033 Uiso 1 calc R . .
N7 N 0.9186(3) 0.0861(3) 0.45546(13) 0.0302(10) Uani 1 d . . .
H7N H 0.8878 0.0248 0.4500 0.036 Uiso 1 calc R . .
C13 C 0.9333(3) 0.0337(3) 0.16285(14) 0.0175(10) Uani 1 d . . .
H13A H 0.9065 0.0076 0.1364 0.021 Uiso 1 calc R . .
H13B H 0.9690 0.1042 0.1608 0.021 Uiso 1 calc R . .
C14 C 0.8506(3) 0.0028(4) 0.19291(15) 0.0226(10) Uani 1 d . . .
H14A H 0.8076 0.0263 0.1841 0.027 Uiso 1 calc R . .
H14B H 0.8129 -0.0678 0.1943 0.027 Uiso 1 calc R . .
C15 C 0.8140(4) 0.0087(4) 0.26333(15) 0.0242(11) Uani 1 d . . .
H15A H 0.7809 -0.0619 0.2645 0.029 Uiso 1 calc R . .
H15B H 0.7664 0.0268 0.2552 0.029 Uiso 1 calc R . .
C16 C 0.8493(4) 0.0479(4) 0.30476(16) 0.0228(11) Uani 1 d . . .
C17 C 0.9482(4) 0.1035(4) 0.31475(16) 0.0321(13) Uani 1 d . . .
H17 H 0.9950 0.1158 0.2952 0.039 Uiso 1 calc R . .
C18 C 0.9778(4) 0.1409(4) 0.35367(16) 0.0323(13) Uani 1 d . . .
H18 H 1.0438 0.1784 0.3596 0.039 Uiso 1 calc R . .
C19 C 0.9084(4) 0.1221(4) 0.38368(16) 0.0296(12) Uani 1 d . . .
C20 C 0.8118(4) 0.0667(4) 0.37339(16) 0.0278(11) Uani 1 d . . .
H20 H 0.7647 0.0541 0.3929 0.033 Uiso 1 calc R . .
C21 C 0.7823(4) 0.0289(4) 0.33503(15) 0.0221(11) Uani 1 d . . .
H21 H 0.7162 -0.0100 0.3295 0.027 Uiso 1 calc R . .
C22 C 0.9404(5) 0.1643(4) 0.42508(16) 0.0329(13) Uani 1 d . . .
H22A H 1.0099 0.2103 0.4249 0.039 Uiso 1 calc R . .
H22B H 0.9071 0.1993 0.4327 0.039 Uiso 1 calc R . .
C23 C 0.9559(5) 0.1261(5) 0.49573(16) 0.0344(13) Uani 1 d . . .
H23A H 0.9208 0.1567 0.5065 0.041 Uiso 1 calc R . .
H23B H 1.0244 0.1750 0.4941 0.041 Uiso 1 calc R . .
C24 C 0.9424(5) 0.0437(5) 0.52330(17) 0.0404(15) Uani 1 d . . .
H24A H 0.9617 0.0685 0.5505 0.049 Uiso 1 calc R . .
H24B H 0.8741 -0.0060 0.5239 0.049 Uiso 1 calc R . .
N9' N 0.6667 0.3333 0.2349(2) 0.0258(16) Uani 1 d S . .
N10 N 0.5943(4) 0.1755(4) 0.29170(14) 0.0357(11) Uani 1 d . . .
H10N H 0.5679 0.2097 0.2981 0.043 Uiso 1 calc R . .
N11 N 0.5694(3) 0.1719(3) 0.51462(14) 0.0299(10) Uani 1 d . . .
H11N H 0.6297 0.2063 0.5078 0.036 Uiso 1 calc R . .
N12' N 0.6667 0.3333 0.5708(2) 0.0152(13) Uani 1 d S . .
C25 C 0.6069(4) 0.2310(4) 0.22264(16) 0.0314(12) Uani 1 d . . .
H25A H 0.6248 0.2232 0.1955 0.038 Uiso 1 calc R . .
H25B H 0.5388 0.2134 0.2224 0.038 Uiso 1 calc R . .
C26 C 0.6200(5) 0.1643(4) 0.25042(18) 0.0387(14) Uani 1 d . . .
H26A H 0.5789 0.0974 0.2417 0.046 Uiso 1 calc R . .
H26B H 0.6872 0.1791 0.2496 0.046 Uiso 1 calc R . .
C27 C 0.6185(6) 0.1220(5) 0.32050(17) 0.0440(16) Uani 1 d . . .
H27A H 0.6885 0.1484 0.3201 0.053 Uiso 1 calc R . .
H27B H 0.5881 0.0545 0.3119 0.053 Uiso 1 calc R . .
C28 C 0.5874(5) 0.1249(4) 0.36340(17) 0.0352(14) Uani 1 d . . .
C29 C 0.4948(7) 0.0671(7) 0.3753(3) 0.029(2) Uiso 0.60 d P . .
C29' C 0.5464(10) 0.1863(10) 0.3760(4) 0.027(3) Uiso 0.40 d P . .
C30 C 0.4680(7) 0.0648(7) 0.4142(3) 0.035(2) Uiso 0.60 d P . .
C30' C 0.5182(11) 0.1886(11) 0.4128(4) 0.032(3) Uiso 0.40 d P . .
C31 C 0.5277(5) 0.1205(4) 0.44360(17) 0.0365(14) Uani 1 d . . .
C32 C 0.6317(6) 0.1826(6) 0.4333(2) 0.0231(18) Uiso 0.60 d P . .
C32' C 0.5422(11) 0.0543(10) 0.4307(4) 0.033(3) Uiso 0.40 d P . .
C33 C 0.6613(7) 0.1862(7) 0.3921(3) 0.030(2) Uiso 0.60 d P . .
C33' C 0.5710(10) 0.0534(10) 0.3907(4) 0.031(3) Uiso 0.40 d P . .
C34' C 0.4917(5) 0.1136(5) 0.4863(2) 0.0251(14) Uiso 0.80 d P . .
C34B C 0.412(2) 0.075(2) 0.4791(10) 0.041(7) Uiso 0.20 d P . .
C35 C 0.5338(4) 0.1659(4) 0.55643(15) 0.0276(12) Uani 1 d . . .
H35A H 0.5042 0.0992 0.5660 0.033 Uiso 1 calc R . .
H35B H 0.4849 0.1855 0.5571 0.033 Uiso 1 calc R . .
C36 C 0.6182(4) 0.2318(3) 0.58334(16) 0.0229(11) Uani 1 d . . .
H36A H 0.5945 0.2269 0.6107 0.027 Uiso 1 calc R . .
H36B H 0.6652 0.2096 0.5834 0.027 Uiso 1 calc R . .
N1 N 0.3333 0.6667 0.9676(2) 0.0184(14) Uani 1 d S . .
N2 N 0.2484(3) 0.7416(4) 0.91178(12) 0.0292(10) Uani 1 d . . .
H2N H 0.3096 0.7672 0.9066 0.035 Uiso 1 calc R . .
N4 N 0.3333 0.6667 0.6337(2) 0.0253(16) Uani 1 d S . .
N3 N 0.2806(3) 0.7796(3) 0.68851(12) 0.0243(9) Uani 1 d . . .
H3N H 0.2359 0.7207 0.6936 0.029 Uiso 1 calc R . .
C1 C 0.2877(4) 0.7237(4) 0.98086(14) 0.0203(10) Uani 1 d . . .
H1A H 0.3368 0.7922 0.9822 0.024 Uiso 1 calc R . .
H1B H 0.2607 0.7030 1.0077 0.024 Uiso 1 calc R . .
C2 C 0.2081(4) 0.7103(4) 0.95222(14) 0.0234(11) Uani 1 d . . .
H2C H 0.1575 0.6422 0.9516 0.028 Uiso 1 calc R . .
H2D H 0.1792 0.7483 0.9614 0.028 Uiso 1 calc R . .
C3 C 0.1767(5) 0.7257(5) 0.88124(16) 0.0377(14) Uani 1 d . . .
H3C H 0.1424 0.7594 0.8893 0.045 Uiso 1 calc R . .
H3D H 0.1294 0.6567 0.8801 0.045 Uiso 1 calc R . .
C4 C 0.2184(4) 0.7597(4) 0.83989(15) 0.0275(12) Uani 1 d . . .
C5 C 0.3133(4) 0.7951(5) 0.82990(16) 0.0336(13) Uani 1 d . . .
H5 H 0.3565 0.7988 0.8498 0.040 Uiso 1 calc R . .
C6 C 0.3483(4) 0.8260(5) 0.79096(17) 0.0329(13) Uani 1 d . . .
H6 H 0.4142 0.8513 0.7854 0.039 Uiso 1 calc R . .
C7 C 0.2860(4) 0.8191(4) 0.76092(15) 0.0300(12) Uani 1 d . . .
C8 C 0.1873(4) 0.7801(4) 0.76995(15) 0.0263(12) Uani 1 d . . .
H8 H 0.1444 0.7747 0.7496 0.032 Uiso 1 calc R . .
C9 C 0.1528(4) 0.7500(4) 0.80771(14) 0.0285(12) Uani 1 d . . .
H9 H 0.0866 0.7230 0.8130 0.034 Uiso 1 calc R . .
C10 C 0.3239(5) 0.8566(4) 0.71873(15) 0.0319(13) Uani 1 d . . .
H10C H 0.3093 0.9075 0.7119 0.038 Uiso 1 calc R . .
H10D H 0.3941 0.8849 0.7184 0.038 Uiso 1 calc R . .
C11 C 0.3230(4) 0.8148(4) 0.64782(15) 0.0293(12) Uani 1 d . . .
H11C H 0.3935 0.8522 0.6497 0.035 Uiso 1 calc R . .
H11D H 0.3003 0.8569 0.6370 0.035 Uiso 1 calc R . .
C12 C 0.2926(5) 0.7283(4) 0.62014(16) 0.0325(13) Uani 1 d . . .
H12A H 0.2220 0.6895 0.6196 0.039 Uiso 1 calc R . .
H12B H 0.3149 0.7514 0.5929 0.039 Uiso 1 calc R . .
O1 O 0.6261(3) 0.8638(2) 0.53745(11) 0.0255(8) Uani 1 d . . .
O2 O 0.3248(3) 0.9174(3) 0.54015(12) 0.0321(9) Uani 1 d . . .
O3 O 0.4288(4) 0.5059(3) 0.56394(16) 0.0456(12) Uani 1 d . . .
O4 O 0.0884(3) 0.7177(3) 0.67016(10) 0.0301(9) Uani 1 d . . .
O5 O 0.5870(4) 0.9356(5) 0.41871(19) 0.0702(16) Uani 1 d . . .
O6 O 0.8278(3) 0.5895(3) 0.65662(12) 0.0348(9) Uani 1 d . . .
O7 O 0.9679(3) 0.5322(3) 0.63944(13) 0.0363(10) Uani 1 d . . .
O8 O 0.4114(3) 0.0634(3) 0.65786(13) 0.0378(10) Uani 1 d . . .
O9 O 0.7141(4) 0.1035(4) 0.79219(18) 0.0635(14) Uani 1 d . . .
O10 O 0.4028(3) 0.2781(4) 0.51845(17) 0.0606(14) Uani 1 d . . .
O11 O 0.9972(3) 0.2632(3) 0.59806(11) 0.0250(8) Uani 1 d . . .
O12 O 0.1721(3) 0.2609(3) 0.60579(11) 0.0245(8) Uani 1 d . . .
O13 O 0.2991(3) 0.1904(3) 0.58619(11) 0.0286(8) Uani 1 d . . .
O14 O 0.7582(3) 0.0519(3) 0.72012(13) 0.0381(10) Uani 1 d . . .
O15 O 0.7158(4) 0.9748(4) 0.47132(16) 0.0589(14) Uani 1 d . . .
H3O H 0.436(5) 0.477(5) 0.585(2) 0.030(16) Uiso 1 d . . .
H4O H 0.371(7) 0.474(6) 0.570(2) 0.06(2) Uiso 1 d . . .
H2O H 0.284(5) 0.849(6) 0.542(2) 0.045(19) Uiso 1 d . . .
H1O H 0.374(7) 0.933(6) 0.557(3) 0.07(3) Uiso 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
N5 C13 1.456(5) 2_645 ?
N5 C13 1.456(5) 3_765 ?
N5 C13 1.456(5) . ?
N8 C24 1.463(7) 3_765 ?
N8 C24 1.463(7) . ?
N8 C24 1.463(7) 2_645 ?
N6 C14 1.439(7) . ?
N6 C15 1.468(6) . ?
N6 H6N 0.8600 . ?
N7 C23 1.468(7) . ?
N7 C22 1.497(7) . ?
N7 H7N 0.8600 . ?
C13 C14 1.519(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.494(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C21 1.379(7) . ?
C16 C17 1.401(8) . ?
C17 C18 1.398(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.399(8) . ?
C18 H18 0.9300 . ?
C19 C20 1.374(8) . ?
C19 C22 1.498(8) . ?
C20 C21 1.382(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.518(9) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
N9' C25 1.468(6) . ?
N9' C25 1.468(6) 2_655 ?
N9' C25 1.468(6) 3_665 ?
N10 C27 1.450(8) . ?
N10 C26 1.462(8) . ?
N10 H10N 0.8600 . ?
N11 C34' 1.453(8) . ?
N11 C35 1.480(7) . ?
N11 H11N 0.8600 . ?
N12' C36 1.455(5) . ?
N12' C36 1.455(5) 2_655 ?
N12' C36 1.455(5) 3_665 ?
C25 C26 1.491(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.512(8) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.343(11) . ?
C28 C33' 1.369(15) . ?
C28 C33 1.442(11) . ?
C28 C29' 1.475(15) . ?
C29 C30 1.352(14) . ?
C29 C33' 1.423(17) . ?
C29 C29' 1.640(16) . ?
C29 C32' 2.030(17) . ?
C29' C30' 1.30(2) . ?
C29' C33 1.898(16) . ?
C30 C31 1.336(12) . ?
C30 C32' 1.379(18) . ?
C30 C30' 1.709(17) . ?
C30 C33' 1.896(17) . ?
C30' C31 1.546(15) . ?
C30' C32 1.969(17) . ?
C31 C32' 1.256(15) . ?
C31 C32 1.476(11) . ?
C31 C34' 1.509(9) . ?
C31 C34B 1.99(3) . ?
C32 C33 1.434(12) . ?
C32 C32' 1.809(17) . ?
C32' C33' 1.40(2) . ?
C33 C33' 1.862(17) . ?
C34' C34B 1.12(3) . ?
C35 C36 1.508(7) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
N1 C1 1.479(5) . ?
N1 C1 1.479(5) 2_665 ?
N1 C1 1.479(5) 3_565 ?
N2 C3 1.447(7) . ?
N2 C2 1.460(6) . ?
N2 H2N 0.8600 . ?
N4 C12 1.485(6) . ?
N4 C12 1.485(6) 2_665 ?
N4 C12 1.485(6) 3_565 ?
N3 C10 1.458(7) . ?
N3 C11 1.484(6) . ?
N3 H3N 0.8600 . ?
C1 C2 1.506(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2C 0.9700 . ?
C2 H2D 0.9700 . ?
C3 C4 1.499(8) . ?
C3 H3C 0.9700 . ?
C3 H3D 0.9700 . ?
C4 C5 1.356(9) . ?
C4 C9 1.442(7) . ?
C5 C6 1.393(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.367(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.397(8) . ?
C7 C10 1.519(8) . ?
C8 C9 1.352(7) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 H10C 0.9700 . ?
C10 H10D 0.9700 . ?
C11 C12 1.514(8) . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
O2 H2O 0.95(8) . ?
O2 H1O 0.89(9) . ?
O3 H3O 0.88(7) . ?
O3 H4O 0.82(9) . ?
