#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/02/4100239.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_4100239
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C47 H53 N2 O7 S'
_chemical_formula_weight         789.97
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.112(1)
_cell_angle_beta                 74.288(1)
_cell_angle_gamma                76.143(1)
_cell_formula_units_Z            2
_cell_length_a                   11.1857(2)
_cell_length_b                   12.2691(3)
_cell_length_c                   16.4143(4)
_cell_measurement_temperature    153(2)
_cell_volume                     2105.14(8)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.246
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4100239
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
N1 N 0.4072(2) 0.2290(2) 0.38586(15) 0.0236(6) Uani 1 1 d . . .
C2 C 0.5273(3) 0.2124(3) 0.31817(18) 0.0275(8) Uani 1 1 d . . .
H2 H 0.5815 0.1436 0.3302 0.033 Uiso 1 1 d R . .
C3 C 0.5120(3) 0.1980(3) 0.23052(19) 0.0282(8) Uani 1 1 d . . .
N4 N 0.3980(2) 0.2418(2) 0.21494(14) 0.0240(6) Uani 1 1 d . . .
C5 C 0.3864(3) 0.2376(3) 0.12754(18) 0.0275(8) Uani 1 1 d . . .
H5 H 0.4672 0.2412 0.0893 0.033 Uiso 1 1 d R . .
C6 C 0.2864(3) 0.3364(3) 0.11260(18) 0.0249(7) Uani 1 1 d . . .
C7 C 0.3037(3) 0.3982(3) 0.03867(18) 0.0270(8) Uani 1 1 d . . .
C8 C 0.2079(3) 0.4902(3) 0.02873(19) 0.0288(8) Uani 1 1 d . . .
C9 C 0.0917(3) 0.5201(3) 0.08997(19) 0.0276(8) Uani 1 1 d . . .
C10 C 0.0764(3) 0.4564(3) 0.16320(19) 0.0261(8) Uani 1 1 d . . .
C11 C 0.1725(3) 0.3675(3) 0.17592(18) 0.0236(7) Uani 1 1 d . . .
C12 C 0.1637(3) 0.3061(3) 0.25783(17) 0.0245(7) Uani 1 1 d . . .
H12A H 0.1503 0.2329 0.2514 0.029 Uiso 1 1 d R . .
H12B H 0.0927 0.3470 0.3008 0.029 Uiso 1 1 d R . .
C13 C 0.2870(3) 0.2944(3) 0.28379(17) 0.0236(7) Uani 1 1 d . . .
H13 H 0.2948 0.3689 0.2924 0.028 Uiso 1 1 d R . .
C14 C 0.2882(3) 0.2308(2) 0.36529(18) 0.0239(7) Uani 1 1 d . . .
H14 H 0.2187 0.2701 0.4099 0.029 Uiso 1 1 d R . .
C15 C 0.4198(3) 0.2103(3) 0.4670(2) 0.0284(8) Uani 1 1 d . . .
O16 O 0.52267(19) 0.19073(19) 0.48274(13) 0.0381(6) Uani 1 1 d . . .
O17 O 0.30651(18) 0.21871(17) 0.52386(12) 0.0290(5) Uani 1 1 d . . .
C18 C 0.3024(3) 0.2029(3) 0.61475(18) 0.0294(8) Uani 1 1 d . . .
C19 C 0.3504(3) 0.2939(3) 0.6458(2) 0.0505(10) Uani 1 1 d . . .
H19A H 0.4403 0.2841 0.6201 0.076 Uiso 1 1 d R . .
H19B H 0.3054 0.3651 0.6300 0.076 Uiso 1 1 d R . .
H19C H 0.3350 0.2916 0.7063 0.076 Uiso 1 1 d R . .
C20 C 0.1609(3) 0.2152(3) 0.65587(19) 0.0410(9) Uani 1 1 d . . .
H20A H 0.1324 0.1559 0.6366 0.061 Uiso 1 1 d R . .
H20B H 0.1451 0.2127 0.7163 0.061 Uiso 1 1 d R . .
H20C H 0.1155 0.2863 0.6401 0.061 Uiso 1 1 d R . .
C21 C 0.3766(3) 0.0863(3) 0.6278(2) 0.0449(9) Uani 1 1 d . . .
H21A H 0.3419 0.0320 0.6075 0.067 Uiso 1 1 d R . .
H21B H 0.4647 0.0774 0.5972 0.067 Uiso 1 1 d R . .
H21C H 0.3701 0.0753 0.6870 0.067 Uiso 1 1 d R . .
C22 C 0.5969(3) 0.3069(3) 0.3154(2) 0.0351(9) Uani 1 1 d . . .
H22A H 0.6771 0.2887 0.2729 0.042 Uiso 1 1 d R . .
H22B H 0.6148 0.3113 0.3689 0.042 Uiso 1 1 d R . .
C23 C 0.5242(3) 0.4200(3) 0.2974(2) 0.0380(9) Uani 1 1 d . . .
H23 H 0.5113 0.4319 0.2418 0.046 Uiso 1 1 d R . .
C24 C 0.4761(3) 0.5035(3) 0.3518(2) 0.0556(11) Uani 1 1 d . . .
H24A H 0.4876 0.4939 0.4079 0.067 Uiso 1 1 d R . .
H24B H 0.4288 0.5738 0.3363 0.067 Uiso 1 1 d R . .
O25 O 0.60706(19) 0.15142(18) 0.17462(13) 0.0369(6) Uani 1 1 d . . .
C26 C 0.3603(3) 0.1239(3) 0.11349(18) 0.0331(8) Uani 1 1 d . . .
H26A H 0.2798 0.1185 0.1512 0.040 Uiso 1 1 d R . .
H26B H 0.4261 0.0636 0.1247 0.040 Uiso 1 1 d R . .
O27 O 0.35767(19) 0.11675(18) 0.02770(12) 0.0372(6) Uani 1 1 d . . .
C28 C 0.3202(3) 0.0174(3) 0.0118(2) 0.0397(9) Uani 1 1 d . . .
H28A H 0.3749 -0.0461 0.0303 0.048 Uiso 1 1 d R . .
H28B H 0.3321 0.0086 -0.0478 0.048 Uiso 1 1 d R . .
C29 C 0.1846(3) 0.0174(3) 0.05753(19) 0.0303(8) Uani 1 1 d . . .
C30 C 0.1539(3) -0.0756(3) 0.0997(2) 0.0407(9) Uani 1 1 d . . .
H30 H 0.2210 -0.1407 0.1011 0.049 Uiso 1 1 d R . .
C31 C 0.0276(4) -0.0770(4) 0.1386(2) 0.0550(11) Uani 1 1 d . . .
H31 H 0.0068 -0.1424 0.1682 0.066 Uiso 1 1 d R . .
C32 C -0.0689(4) 0.0156(5) 0.1367(3) 0.0630(13) Uani 1 1 d . . .
H32 H -0.1564 0.0145 0.1628 0.076 Uiso 1 1 d R . .
C33 C -0.0378(4) 0.1088(4) 0.0960(3) 0.0666(13) Uani 1 1 d . . .
H33 H -0.1049 0.1740 0.0950 0.080 Uiso 1 1 d R . .
C34 C 0.0868(4) 0.1108(3) 0.0564(2) 0.0532(10) Uani 1 1 d . . .
H34 H 0.1079 0.1765 0.0277 0.064 Uiso 1 1 d R . .
O35 O 0.41998(18) 0.37196(17) -0.02247(12) 0.0308(5) Uani 1 1 d . . .
C36 C 0.4150(3) 0.3237(3) -0.10017(18) 0.0371(9) Uani 1 1 d . . .
H36A H 0.3554 0.3748 -0.1248 0.045 Uiso 1 1 d R . .
H36B H 0.3876 0.2548 -0.0883 0.045 Uiso 1 1 d R . .
C37 C 0.5453(3) 0.3021(3) -0.15981(18) 0.0263(8) Uani 1 1 d . . .
C38 C 0.6284(3) 0.3701(3) -0.16115(19) 0.0322(8) Uani 1 1 d . . .
H38 H 0.6019 0.4326 -0.1223 0.039 Uiso 1 1 d R . .
C39 C 0.7465(3) 0.3504(3) -0.21847(19) 0.0372(9) Uani 1 1 d . . .
H39 H 0.8044 0.3965 -0.2173 0.045 Uiso 1 1 d R . .
C40 C 0.7841(3) 0.2631(3) -0.2772(2) 0.0364(9) Uani 1 1 d . . .
H40 H 0.8667 0.2500 -0.3172 0.044 Uiso 1 1 d R . .
C41 C 0.7019(3) 0.1953(3) -0.2773(2) 0.0391(9) Uani 1 1 d . . .
H41 H 0.7260 0.1351 -0.3180 0.047 Uiso 1 1 d R . .
C42 C 0.5846(3) 0.2142(3) -0.2185(2) 0.0334(8) Uani 1 1 d . . .
H42 H 0.5275 0.1667 -0.2179 0.040 Uiso 1 1 d R . .
O43 O 0.22626(19) 0.55136(18) -0.04512(12) 0.0356(6) Uani 1 1 d . . .
C44 C 0.3038(3) 0.6302(3) -0.0475(2) 0.0434(9) Uani 1 1 d . . .
H44A H 0.3124 0.6696 -0.1000 0.065 Uiso 1 1 d R . .
H44B H 0.2642 0.6829 -0.0012 0.065 Uiso 1 1 d R . .
H44C H 0.3867 0.5904 -0.0429 0.065 Uiso 1 1 d R . .
C45 C -0.0107(3) 0.6192(3) 0.0776(2) 0.0363(9) Uani 1 1 d . . .
H45A H -0.0840 0.6276 0.1256 0.054 Uiso 1 1 d R . .
H45B H 0.0212 0.6860 0.0717 0.054 Uiso 1 1 d R . .
H45C H -0.0346 0.6072 0.0275 0.054 Uiso 1 1 d R . .
O46 O -0.03747(18) 0.48852(17) 0.22755(12) 0.0302(5) Uani 1 1 d . . .
C47 C -0.1253(3) 0.4199(3) 0.2298(2) 0.0387(9) Uani 1 1 d . . .
H47A H -0.2009 0.4454 0.2751 0.058 Uiso 1 1 d R . .
H47B H -0.1476 0.4254 0.1770 0.058 Uiso 1 1 d R . .
H47C H -0.0865 0.3432 0.2389 0.058 Uiso 1 1 d R . .
S48 S 0.27177(7) 0.08515(7) 0.35947(5) 0.0329(2) Uani 1 1 d . . .
C49 C 0.1028(3) 0.1035(3) 0.38849(19) 0.0270(8) Uani 1 1 d . . .
C50 C 0.0287(3) 0.1513(3) 0.4659(2) 0.0408(9) Uani 1 1 d . . .
H50 H 0.0697 0.1742 0.5043 0.049 Uiso 1 1 d R . .
C51 C -0.1031(3) 0.1647(3) 0.4881(2) 0.0479(10) Uani 1 1 d . . .
H51 H -0.1538 0.1995 0.5414 0.058 Uiso 1 1 d R . .
C52 C -0.1603(3) 0.1283(3) 0.4341(2) 0.0436(10) Uani 1 1 d . . .
H52 H -0.2512 0.1371 0.4496 0.052 Uiso 1 1 d R . .
C53 C -0.0871(3) 0.0801(3) 0.3571(2) 0.0359(9) Uani 1 1 d . . .
H53 H -0.1270 0.0538 0.3195 0.043 Uiso 1 1 d R . .
C54 C 0.0442(3) 0.0678(3) 0.3338(2) 0.0311(8) Uani 1 1 d . . .
H54 H 0.0956 0.0358 0.2798 0.037 Uiso 1 1 d R . .
C1A C -0.0759(5) 0.4897(4) 0.4501(3) 0.0743(13) Uani 1 1 d . . .
H1A H -0.1286 0.4824 0.4142 0.089 Uiso 1 1 d R . .
C2A C 0.0369(5) 0.5220(3) 0.4161(3) 0.0674(13) Uani 1 1 d . . .
H2A H 0.0616 0.5381 0.3569 0.081 Uiso 1 1 d R . .
C3A C 0.1128(4) 0.5324(3) 0.4664(3) 0.0682(13) Uani 1 1 d . . .
H3A H 0.1917 0.5545 0.4429 0.082 Uiso 1 1 d 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
N1 C15 1.380(4) . ?
N1 C14 1.454(3) . ?
N1 C2 1.471(3) . ?
C2 C3 1.518(4) . ?
C2 C22 1.537(4) . ?
C2 H2 0.9600 . ?
C3 O25 1.238(3) . ?
C3 N4 1.347(4) . ?
N4 C13 1.471(3) . ?
N4 C5 1.480(3) . ?
C5 C6 1.500(4) . ?
C5 C26 1.533(4) . ?
C5 H5 0.9600 . ?
C6 C7 1.391(4) . ?
C6 C11 1.393(4) . ?
C7 O35 1.389(3) . ?
C7 C8 1.395(4) . ?
C8 O43 1.387(3) . ?
C8 C9 1.391(4) . ?
C9 C10 1.394(4) . ?
C9 C45 1.505(4) . ?
C10 C11 1.387(4) . ?
C10 O46 1.402(3) . ?
C11 C12 1.499(4) . ?
C12 C13 1.524(4) . ?
C12 H12A 0.9601 . ?
C12 H12B 0.9599 . ?
C13 C14 1.516(4) . ?
C13 H13 0.9600 . ?
C14 S48 1.849(3) . ?
C14 H14 0.9599 . ?
C15 O16 1.212(3) . ?
C15 O17 1.339(3) . ?
O17 C18 1.484(3) . ?
C18 C21 1.509(4) . ?
C18 C19 1.513(4) . ?
C18 C20 1.516(4) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9599 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.491(5) . ?
C22 H22A 0.9599 . ?
C22 H22B 0.9600 . ?
C23 C24 1.306(4) . ?
C23 H23 0.9600 . ?
C24 H24A 0.9601 . ?
C24 H24B 0.9600 . ?
C26 O27 1.424(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9599 . ?
O27 C28 1.437(3) . ?
C28 C29 1.500(4) . ?
C28 H28A 0.9599 . ?
C28 H28B 0.9601 . ?
C29 C30 1.371(4) . ?
C29 C34 1.385(5) . ?
C30 C31 1.387(5) . ?
C30 H30 0.9600 . ?
C31 C32 1.373(6) . ?
C31 H31 0.9600 . ?
C32 C33 1.366(6) . ?
C32 H32 0.9599 . ?
C33 C34 1.374(5) . ?
C33 H33 0.9600 . ?
C34 H34 0.9599 . ?
O35 C36 1.453(3) . ?
C36 C37 1.491(4) . ?
C36 H36A 0.9599 . ?
C36 H36B 0.9600 . ?
C37 C38 1.385(4) . ?
C37 C42 1.390(4) . ?
C38 C39 1.373(4) . ?
C38 H38 0.9599 . ?
C39 C40 1.387(4) . ?
C39 H39 0.9600 . ?
C40 C41 1.380(4) . ?
C40 H40 0.9600 . ?
C41 C42 1.377(4) . ?
C41 H41 0.9599 . ?
C42 H42 0.9599 . ?
O43 C44 1.438(3) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9599 . ?
O46 C47 1.431(3) . ?
C47 H47A 0.9601 . ?
C47 H47B 0.9599 . ?
C47 H47C 0.9599 . ?
S48 C49 1.780(3) . ?
C49 C50 1.385(4) . ?
C49 C54 1.386(4) . ?
C50 C51 1.390(4) . ?
C50 H50 0.9599 . ?
C51 C52 1.370(4) . ?
C51 H51 0.9600 . ?
C52 C53 1.379(4) . ?
C52 H52 0.9600 . ?
C53 C54 1.386(4) . ?
C53 H53 0.9600 . ?
C54 H54 0.9600 . ?
C1A C3A 1.353(6) 2_566 ?
C1A C2A 1.377(6) . ?
C1A H1A 0.9601 . ?
C2A C3A 1.365(6) . ?
C2A H2A 0.9600 . ?
C3A C1A 1.353(6) 2_566 ?
C3A H3A 0.9601 . ?
