#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:41:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178748 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/02/4100238.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_4100238
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C41 H46 N2 O7 S'
_chemical_formula_weight         710.86
_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                 92.4980(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.3357(3)
_cell_length_b                   18.3236(4)
_cell_length_c                   11.5161(5)
_cell_measurement_temperature    153(2)
_cell_volume                     3654.64(19)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.292
_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               4100238
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
N1 N 0.2863(2) 0.60222(19) 0.2742(3) 0.0241(9) Uani 1 1 d . . .
C2 C 0.2909(3) 0.5958(2) 0.1577(4) 0.0280(11) Uani 1 1 d . . .
C3 C 0.3562(3) 0.6321(3) 0.0974(4) 0.0305(11) Uani 1 1 d . . .
H3A H 0.3349 0.6693 0.0469 0.037 Uiso 1 1 d R . .
H3B H 0.3799 0.5963 0.0497 0.037 Uiso 1 1 d R . .
N4 N 0.4164(2) 0.66414(19) 0.1738(3) 0.0233(8) Uani 1 1 d . . .
C5 C 0.4214(2) 0.6405(2) 0.2930(4) 0.0233(10) Uani 1 1 d . . .
H5 H 0.4570 0.6714 0.3363 0.028 Uiso 1 1 d R . .
C6 C 0.3430(2) 0.6448(2) 0.3448(4) 0.0240(10) Uani 1 1 d . . .
H6 H 0.3267 0.6948 0.3402 0.029 Uiso 1 1 d R . .
C7 C 0.3405(2) 0.6236(2) 0.4724(4) 0.0250(10) Uani 1 1 d . . .
H7A H 0.3766 0.6523 0.5185 0.030 Uiso 1 1 d R . .
H7B H 0.3535 0.5729 0.4816 0.030 Uiso 1 1 d R . .
C8 C 0.2600(3) 0.6374(2) 0.5097(4) 0.0263(11) Uani 1 1 d . . .
C9 C 0.2440(3) 0.6779(2) 0.6078(4) 0.0273(11) Uani 1 1 d . . .
C10 C 0.1694(3) 0.7013(2) 0.6298(4) 0.0296(11) Uani 1 1 d . . .
C11 C 0.1109(3) 0.6832(2) 0.5493(4) 0.0288(11) Uani 1 1 d . . .
C12 C 0.1243(3) 0.6397(2) 0.4536(4) 0.0265(11) Uani 1 1 d . . .
C13 C 0.1989(3) 0.6166(2) 0.4329(4) 0.0252(10) Uani 1 1 d . . .
C14 C 0.2178(3) 0.5723(2) 0.3280(4) 0.0259(10) Uani 1 1 d . . .
H14 H 0.1750 0.5758 0.2724 0.031 Uiso 1 1 d R . .
O15 O 0.2422(2) 0.56206(19) 0.0968(3) 0.0423(9) Uani 1 1 d . . .
C16 C 0.4637(3) 0.7149(2) 0.1279(4) 0.0255(11) Uani 1 1 d . . .
O17 O 0.46248(18) 0.72884(17) 0.0237(3) 0.0315(8) Uani 1 1 d . . .
O18 O 0.50843(19) 0.74666(17) 0.2107(3) 0.0359(8) Uani 1 1 d . . .
C19 C 0.5723(3) 0.7970(2) 0.1850(4) 0.0314(11) Uani 1 1 d . . .
C20 C 0.5428(3) 0.8599(3) 0.1119(6) 0.0584(17) Uani 1 1 d . . .
H20A H 0.5269 0.8426 0.0359 0.088 Uiso 1 1 d R . .
H20B H 0.4995 0.8812 0.1483 0.088 Uiso 1 1 d R . .
H20C H 0.5826 0.8959 0.1052 0.088 Uiso 1 1 d R . .
C21 C 0.6339(3) 0.7551(3) 0.1282(6) 0.0614(18) Uani 1 1 d . . .
H21A H 0.6516 0.7157 0.1776 0.092 Uiso 1 1 d R . .
H21B H 0.6126 0.7357 0.0564 0.092 Uiso 1 1 d R . .
H21C H 0.6765 0.7866 0.1128 0.092 Uiso 1 1 d R . .
C22 C 0.5979(4) 0.8226(4) 0.3047(5) 0.069(2) Uani 1 1 d . . .
H22A H 0.6171 0.7816 0.3491 0.104 Uiso 1 1 d R . .
H22B H 0.6380 0.8584 0.2993 0.104 Uiso 1 1 d R . .
H22C H 0.5549 0.8437 0.3424 0.104 Uiso 1 1 d R . .
S23 S 0.45518(7) 0.54418(6) 0.30452(11) 0.0361(3) Uani 1 1 d . . .
C24 C 0.5488(3) 0.5519(2) 0.2490(4) 0.0316(11) Uani 1 1 d . . .
C25 C 0.6133(3) 0.5571(3) 0.3239(5) 0.0425(13) Uani 1 1 d . . .
H25 H 0.6069 0.5595 0.4062 0.051 Uiso 1 1 d R . .
C26 C 0.6866(3) 0.5594(3) 0.2792(6) 0.0532(16) Uani 1 1 d . . .
H26 H 0.7313 0.5625 0.3312 0.064 Uiso 1 1 d R . .
C27 C 0.6946(4) 0.5573(3) 0.1613(6) 0.0564(17) Uani 1 1 d . . .
H27 H 0.7454 0.5591 0.1314 0.068 Uiso 1 1 d R . .
C28 C 0.6305(4) 0.5525(3) 0.0874(6) 0.0566(17) Uani 1 1 d . . .
H28 H 0.6371 0.5505 0.0051 0.068 Uiso 1 1 d R . .
C29 C 0.5574(3) 0.5495(3) 0.1293(5) 0.0430(13) Uani 1 1 d . . .
H29 H 0.5126 0.5462 0.0775 0.052 Uiso 1 1 d R . .
O30 O 0.30539(17) 0.70136(16) 0.6821(3) 0.0304(8) Uani 1 1 d . . .
C31 C 0.3316(3) 0.6473(3) 0.7645(4) 0.0402(13) Uani 1 1 d . . .
H31A H 0.3731 0.6664 0.8133 0.060 Uiso 1 1 d R . .
H31B H 0.2894 0.6338 0.8115 0.060 Uiso 1 1 d R . .
H31C H 0.3492 0.6051 0.7240 0.060 Uiso 1 1 d R . .
C32 C 0.1532(3) 0.7461(3) 0.7351(4) 0.0419(13) Uani 1 1 d . . .
H32A H 0.0990 0.7566 0.7367 0.063 Uiso 1 1 d R . .
H32B H 0.1692 0.7196 0.8039 0.063 Uiso 1 1 d R . .
H32C H 0.1817 0.7910 0.7322 0.063 Uiso 1 1 d R . .
O33 O 0.03667(18) 0.71001(17) 0.5667(3) 0.0353(8) Uani 1 1 d . . .
C34 C 0.0179(3) 0.7714(3) 0.4934(5) 0.0452(14) Uani 1 1 d . . .
H34A H -0.0333 0.7878 0.5089 0.068 Uiso 1 1 d R . .
H34B H 0.0540 0.8103 0.5094 0.068 Uiso 1 1 d R . .
H34C H 0.0198 0.7574 0.4133 0.068 Uiso 1 1 d R . .
O35 O 0.06688(17) 0.62417(17) 0.3694(3) 0.0308(8) Uani 1 1 d . . .
C36 C -0.0042(3) 0.5932(3) 0.4053(4) 0.0435(14) Uani 1 1 d . . .
H36A H -0.0371 0.6307 0.4338 0.052 Uiso 1 1 d R . .
H36B H 0.0060 0.5582 0.4660 0.052 Uiso 1 1 d R . .
C37 C -0.0415(3) 0.5567(2) 0.3020(4) 0.0297(11) Uani 1 1 d . . .
C38 C -0.0254(3) 0.5752(3) 0.1891(4) 0.0353(12) Uani 1 1 d . . .
H38 H 0.0115 0.6131 0.1769 0.042 Uiso 1 1 d R . .
C39 C -0.0606(3) 0.5407(3) 0.0955(5) 0.0449(14) Uani 1 1 d . . .
H39 H -0.0491 0.5553 0.0181 0.054 Uiso 1 1 d R . .
C40 C -0.1128(3) 0.4854(3) 0.1113(6) 0.0521(16) Uani 1 1 d . . .
H40 H -0.1358 0.4594 0.0462 0.063 Uiso 1 1 d R . .
C41 C -0.1299(3) 0.4666(3) 0.2232(6) 0.0564(17) Uani 1 1 d . . .
H41 H -0.1673 0.4289 0.2344 0.068 Uiso 1 1 d R . .
C42 C -0.0962(3) 0.5022(3) 0.3182(5) 0.0463(14) Uani 1 1 d . . .
H42 H -0.1103 0.4895 0.3954 0.056 Uiso 1 1 d R . .
C43 C 0.2304(3) 0.4905(2) 0.3549(4) 0.0313(11) Uani 1 1 d . . .
H43A H 0.2678 0.4867 0.4185 0.038 Uiso 1 1 d R . .
H43B H 0.2510 0.4669 0.2886 0.038 Uiso 1 1 d R . .
O44 O 0.1615(2) 0.45514(17) 0.3845(3) 0.0406(9) Uani 1 1 d . . .
C45 C 0.1151(3) 0.4325(3) 0.2843(4) 0.0393(13) Uani 1 1 d . . .
H45A H 0.1131 0.4714 0.2284 0.047 Uiso 1 1 d R . .
H45B H 0.0635 0.4232 0.3073 0.047 Uiso 1 1 d R . .
C46 C 0.1448(3) 0.3651(2) 0.2269(4) 0.0300(11) Uani 1 1 d . . .
C47 C 0.1348(3) 0.2963(3) 0.2754(4) 0.0399(13) Uani 1 1 d . . .
H47 H 0.1092 0.2925 0.3475 0.048 Uiso 1 1 d R . .
C48 C 0.1597(3) 0.2347(3) 0.2208(5) 0.0458(14) Uani 1 1 d . . .
H48 H 0.1544 0.1877 0.2564 0.055 Uiso 1 1 d R . .
C49 C 0.1937(3) 0.2400(3) 0.1151(5) 0.0479(15) Uani 1 1 d . . .
H49 H 0.2097 0.1968 0.0756 0.057 Uiso 1 1 d R . .
C50 C 0.2052(3) 0.3070(3) 0.0664(5) 0.0446(14) Uani 1 1 d . . .
H50 H 0.2291 0.3113 -0.0070 0.053 Uiso 1 1 d R . .
C51 C 0.1801(3) 0.3695(3) 0.1218(4) 0.0392(13) Uani 1 1 d . . .
H51 H 0.1879 0.4166 0.0878 0.047 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 C2 1.353(5) . ?
N1 C14 1.470(5) . ?
N1 C6 1.472(5) . ?
C2 O15 1.239(5) . ?
C2 C3 1.508(6) . ?
C3 N4 1.459(5) . ?
C3 H3A 0.9601 . ?
C3 H3B 0.9599 . ?
N4 C16 1.362(6) . ?
N4 C5 1.438(5) . ?
C5 C6 1.511(6) . ?
C5 S23 1.862(4) . ?
C5 H5 0.9600 . ?
C6 C7 1.522(6) . ?
C6 H6 0.9600 . ?
C7 C8 1.500(6) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9601 . ?
C8 C9 1.389(6) . ?
C8 C13 1.403(6) . ?
C9 C10 1.396(6) . ?
C9 O30 1.404(5) . ?
C10 C11 1.384(6) . ?
C10 C32 1.501(6) . ?
C11 C12 1.388(6) . ?
C11 O33 1.400(5) . ?
C12 O35 1.387(5) . ?
C12 C13 1.391(6) . ?
C13 C14 1.503(6) . ?
C14 C43 1.543(6) . ?
C14 H14 0.9600 . ?
C16 O17 1.226(5) . ?
C16 O18 1.336(5) . ?
O18 C19 1.482(5) . ?
C19 C21 1.490(7) . ?
C19 C20 1.503(7) . ?
C19 C22 1.505(7) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9598 . ?
C20 H20C 0.9601 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9601 . ?
C22 H22C 0.9600 . ?
S23 C24 1.775(5) . ?
C24 C25 1.386(7) . ?
C24 C29 1.393(7) . ?
C25 C26 1.393(7) . ?
C25 H25 0.9600 . ?
C26 C27 1.371(8) . ?
C26 H26 0.9600 . ?
C27 C28 1.373(9) . ?
C27 H27 0.9599 . ?
C28 C29 1.376(8) . ?
C28 H28 0.9600 . ?
C29 H29 0.9601 . ?
O30 C31 1.432(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9601 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9601 . ?
O33 C34 1.436(6) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9601 . ?
C34 H34C 0.9599 . ?
O35 C36 1.434(6) . ?
C36 C37 1.488(6) . ?
C36 H36A 0.9601 . ?
C36 H36B 0.9600 . ?
C37 C38 1.384(6) . ?
C37 C42 1.395(7) . ?
C38 C39 1.370(7) . ?
C38 H38 0.9601 . ?
C39 C40 1.376(8) . ?
C39 H39 0.9600 . ?
C40 C41 1.378(8) . ?
C40 H40 0.9600 . ?
C41 C42 1.382(7) . ?
C41 H41 0.9601 . ?
C42 H42 0.9601 . ?
C43 O44 1.414(5) . ?
C43 H43A 0.9599 . ?
C43 H43B 0.9600 . ?
O44 C45 1.439(6) . ?
C45 C46 1.502(7) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C46 C51 1.382(7) . ?
C46 C47 1.393(7) . ?
C47 C48 1.371(7) . ?
C47 H47 0.9600 . ?
C48 C49 1.378(8) . ?
C48 H48 0.9600 . ?
C49 C50 1.369(8) . ?
C49 H49 0.9601 . ?
C50 C51 1.390(7) . ?
C50 H50 0.9600 . ?
C51 H51 0.9599 . ?
