#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/02/4100241.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_4100241
_journal_name_full               'Journal of the American Chemical Society'
_journal_year                    2005
_chemical_formula_sum            'C34.5 H42 N2 O8.5'
_chemical_formula_weight         620.70
_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                87.720(2)
_cell_angle_beta                 78.039(2)
_cell_angle_gamma                79.337(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0359(4)
_cell_length_b                   12.6771(6)
_cell_length_c                   14.4654(7)
_cell_measurement_temperature    153(2)
_cell_volume                     1593.03(13)
_diffrn_ambient_temperature      153(2)
_exptl_crystal_density_diffrn    1.294
_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_original_formula_sum        'C34.50 H42 N2 O8.50'
_cod_database_code               4100241
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 0.5746(4) 0.3576(3) 0.6039(2) 0.0267(10) Uani 1 1 d . . .
C2 C 0.4944(6) 0.2807(3) 0.5948(3) 0.0267(12) Uani 1 1 d . . .
C3 C 0.5811(5) 0.1723(3) 0.5589(3) 0.0287(12) Uani 1 1 d . . .
H3 H 0.5165 0.1416 0.5267 0.034 Uiso 1 1 d R . .
C4 C 0.6107(5) 0.1001(3) 0.6429(3) 0.0316(12) Uani 1 1 d . . .
H4A H 0.6222 0.0261 0.6263 0.038 Uiso 1 1 d R . .
H4B H 0.5231 0.1163 0.6938 0.038 Uiso 1 1 d R . .
C5 C 0.7517(5) 0.1162(3) 0.6776(3) 0.0282(12) Uani 1 1 d . . .
C6 C 0.7862(6) 0.0659(3) 0.7599(3) 0.0350(13) Uani 1 1 d . . .
C7 C 0.9238(6) 0.0673(4) 0.7896(3) 0.0351(13) Uani 1 1 d . . .
C8 C 1.0268(6) 0.1225(3) 0.7325(3) 0.0338(13) Uani 1 1 d . . .
C9 C 0.9953(6) 0.1733(3) 0.6506(3) 0.0301(12) Uani 1 1 d . . .
C10 C 0.8569(6) 0.1733(3) 0.6237(3) 0.0266(12) Uani 1 1 d . . .
C11 C 0.8185(5) 0.2346(3) 0.5375(3) 0.0267(12) Uani 1 1 d . . .
H11 H 0.9145 0.2343 0.4940 0.032 Uiso 1 1 d R . .
C12 C 0.7381(5) 0.3515(3) 0.5569(3) 0.0272(12) Uani 1 1 d . . .
H12 H 0.7395 0.3874 0.4971 0.033 Uiso 1 1 d R . .
C13 C 0.8185(5) 0.4131(3) 0.6135(3) 0.0289(12) Uani 1 1 d . . .
H13A H 0.9227 0.4124 0.5810 0.035 Uiso 1 1 d R . .
H13B H 0.8203 0.3781 0.6735 0.035 Uiso 1 1 d R . .
C14 C 0.7377(5) 0.5269(3) 0.6281(3) 0.0260(12) Uani 1 1 d . . .
C15 C 0.8162(6) 0.6120(3) 0.6297(3) 0.0296(12) Uani 1 1 d . . .
C16 C 0.7397(6) 0.7175(3) 0.6406(3) 0.0290(12) Uani 1 1 d . . .
C17 C 0.5818(5) 0.7376(3) 0.6461(3) 0.0272(12) Uani 1 1 d . . .
C18 C 0.5022(6) 0.6553(3) 0.6424(3) 0.0292(12) Uani 1 1 d . . .
C19 C 0.5796(5) 0.5486(3) 0.6357(3) 0.0244(11) Uani 1 1 d . . .
C20 C 0.4853(5) 0.4606(3) 0.6465(3) 0.0301(12) Uani 1 1 d . . .
H20 H 0.4016 0.4835 0.6147 0.036 Uiso 1 1 d R . .
N21 N 0.7238(4) 0.1821(3) 0.4888(2) 0.0295(10) Uani 1 1 d . . .
O22 O 0.3533(4) 0.2936(2) 0.6234(2) 0.0363(9) Uani 1 1 d . . .
C23 C 0.8048(5) 0.0769(3) 0.4473(3) 0.0360(13) Uani 1 1 d . . .
H23A H 0.8969 0.0858 0.4032 0.054 Uiso 1 1 d R . .
H23B H 0.8309 0.0290 0.4969 0.054 Uiso 1 1 d R . .
H23C H 0.7387 0.0475 0.4153 0.054 Uiso 1 1 d R . .
O24 O 0.6787(4) 0.0093(2) 0.8141(2) 0.0442(9) Uani 1 1 d . . .
C25 C 0.5721(6) 0.0754(4) 0.8852(3) 0.0627(17) Uani 1 1 d . . .
H25A H 0.5003 0.0340 0.9203 0.094 Uiso 1 1 d R . .
H25B H 0.6259 0.1019 0.9274 0.094 Uiso 1 1 d R . .
H25C H 0.5177 0.1347 0.8552 0.094 Uiso 1 1 d R . .
C26 C 0.9590(6) 0.0103(4) 0.8774(3) 0.0549(16) Uani 1 1 d . . .
H26C H 1.0679 -0.0120 0.8719 0.082 Uiso 1 1 d R . .
H26A H 0.9078 -0.0503 0.8883 0.082 Uiso 1 1 d R . .
H26B H 0.9170 0.0585 0.9297 0.082 Uiso 1 1 d R . .
O27 O 1.1689(4) 0.1243(2) 0.7556(2) 0.0405(9) Uani 1 1 d . . .
C28 C 1.1604(6) 0.2102(4) 0.8210(3) 0.0587(16) Uani 1 1 d . . .
H28A H 1.2604 0.2083 0.8347 0.088 Uiso 1 1 d R . .
H28B H 1.1272 0.2782 0.7931 0.088 Uiso 1 1 d R . .
H28C H 1.0887 0.2007 0.8783 0.088 Uiso 1 1 d R . .
O29 O 1.1004(4) 0.2260(2) 0.5933(2) 0.0346(9) Uani 1 1 d . . .
O30 O 0.9765(4) 0.5912(2) 0.6170(2) 0.0362(9) Uani 1 1 d . . .
C31 C 1.0350(6) 0.5475(4) 0.6975(3) 0.0539(15) Uani 1 1 d . . .
H31A H 1.1453 0.5365 0.6823 0.081 Uiso 1 1 d R . .
H31B H 0.9973 0.5957 0.7501 0.081 Uiso 1 1 d R . .
H31C H 1.0025 0.4800 0.7137 0.081 Uiso 1 1 d R . .
C32 C 0.8237(5) 0.8087(3) 0.6481(3) 0.0342(13) Uani 1 1 d . . .
H32C H 0.7625 0.8608 0.6935 0.051 Uiso 1 1 d R . .
H32A H 0.8468 0.8415 0.5871 0.051 Uiso 1 1 d R . .
H32B H 0.9193 0.7797 0.6664 0.051 Uiso 1 1 d R . .
O33 O 0.5059(3) 0.8446(2) 0.6503(2) 0.0358(8) Uani 1 1 d . . .
C34 C 0.4155(5) 0.8752(3) 0.7417(3) 0.0467(14) Uani 1 1 d . . .
H34A H 0.3668 0.9490 0.7395 0.070 Uiso 1 1 d R . .
H34B H 0.3383 0.8313 0.7598 0.070 Uiso 1 1 d R . .
H34C H 0.4807 0.8670 0.7871 0.070 Uiso 1 1 d R . .
O35 O 0.3446(4) 0.6775(2) 0.6501(2) 0.0322(8) Uani 1 1 d . . .
C36 C 0.4214(6) 0.4447(4) 0.7513(3) 0.0423(14) Uani 1 1 d . . .
H36A H 0.3593 0.3899 0.7586 0.051 Uiso 1 1 d R . .
H36B H 0.3583 0.5098 0.7787 0.051 Uiso 1 1 d R . .
O37 O 0.5445(4) 0.4127(2) 0.7981(2) 0.0500(10) Uani 1 1 d . . .
C38 C 0.4971(7) 0.3914(4) 0.8950(3) 0.0662(19) Uani 1 1 d . . .
H38A H 0.4542 0.3269 0.9031 0.079 Uiso 1 1 d R . .
H38B H 0.4206 0.4500 0.9241 0.079 Uiso 1 1 d R . .
C39 C 0.6364(9) 0.3775(4) 0.9411(4) 0.0642(19) Uani 1 1 d . . .
C40 C 0.6378(11) 0.3215(5) 1.0233(5) 0.126(3) Uani 1 1 d . . .
H40 H 0.5537 0.2861 1.0504 0.151 Uiso 1 1 d R . .
C41 C 0.7588(13) 0.3145(6) 1.0704(6) 0.124(4) Uani 1 1 d . . .
H41 H 0.7605 0.2761 1.1289 0.149 Uiso 1 1 d R . .
C42 C 0.8800(11) 0.3615(6) 1.0320(6) 0.108(3) Uani 1 1 d . . .
H42 H 0.9664 0.3547 1.0623 0.130 Uiso 1 1 d R . .
C43 C 0.8823(8) 0.4190(6) 0.9492(5) 0.095(2) Uani 1 1 d . . .
H43 H 0.9661 0.4550 0.9227 0.114 Uiso 1 1 d R . .
C44 C 0.7586(8) 0.4272(5) 0.9035(4) 0.0684(19) Uani 1 1 d . . .
H44 H 0.7588 0.4663 0.8453 0.082 Uiso 1 1 d R . .
O1A O 0.6645(10) -0.1764(6) 0.9328(5) 0.089(3) Uani 0.50 1 d P . .
H1A H 0.6855 -0.1252 0.8967 0.133 Uiso 0.50 1 d PR . .
C2A C 0.7563(16) -0.2716(9) 0.8954(9) 0.121(6) Uani 0.50 1 d P . .
H2AC H 0.8478 -0.2874 0.9211 0.182 Uiso 0.50 1 d PR . .
H2AA H 0.7843 -0.2682 0.8277 0.182 Uiso 0.50 1 d PR . .
H2AB H 0.6976 -0.3278 0.9121 0.182 Uiso 0.50 1 d PR . .
H35 H 0.319(5) 0.736(4) 0.600(3) 0.063(15) Uiso 1 1 d . . .
H29 H 1.203(7) 0.225(4) 0.614(4) 0.11(2) Uiso 1 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
N1 C2 1.342(5) . ?
N1 C12 1.482(5) . ?
N1 C20 1.485(5) . ?
C2 O22 1.239(5) . ?
C2 C3 1.504(5) . ?
C3 N21 1.488(5) . ?
C3 C4 1.530(5) . ?
C3 H3 0.9600 . ?
C4 C5 1.512(6) . ?
C4 H4A 0.9601 . ?
C4 H4B 0.9600 . ?
C5 C10 1.392(6) . ?
C5 C6 1.394(6) . ?
C6 C7 1.400(6) . ?
C6 O24 1.403(5) . ?
C7 C8 1.384(6) . ?
C7 C26 1.498(6) . ?
C8 C9 1.381(6) . ?
C8 O27 1.397(5) . ?
C9 O29 1.378(5) . ?
C9 C10 1.386(6) . ?
C10 C11 1.509(6) . ?
C11 N21 1.472(5) . ?
C11 C12 1.535(5) . ?
C11 H11 0.9600 . ?
C12 C13 1.521(5) . ?
C12 H12 0.9599 . ?
C13 C14 1.494(5) . ?
C13 H13A 0.9599 . ?
C13 H13B 0.9599 . ?
C14 C19 1.386(5) . ?
C14 C15 1.399(6) . ?
C15 C16 1.386(5) . ?
C15 O30 1.398(5) . ?
C16 C17 1.388(6) . ?
C16 C32 1.514(5) . ?
C17 C18 1.380(5) . ?
C17 O33 1.399(4) . ?
C18 O35 1.382(5) . ?
C18 C19 1.400(5) . ?
C19 C20 1.509(6) . ?
C20 C36 1.526(6) . ?
C20 H20 0.9601 . ?
N21 C23 1.482(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
O24 C25 1.431(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9599 . ?
C26 H26C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
O27 C28 1.451(5) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9599 . ?
O29 H29 1.03(6) . ?
O30 C31 1.427(5) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9599 . ?
C32 H32C 0.9599 . ?
C32 H32A 0.9601 . ?
C32 H32B 0.9599 . ?
O33 C34 1.429(5) . ?
C34 H34A 0.9599 . ?
C34 H34B 0.9599 . ?
C34 H34C 0.9601 . ?
O35 H35 1.04(4) . ?
C36 O37 1.408(5) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
O37 C38 1.410(5) . ?
C38 C39 1.522(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C39 C40 1.362(7) . ?
C39 C44 1.376(7) . ?
C40 C41 1.391(10) . ?
C40 H40 0.9599 . ?
C41 C42 1.351(10) . ?
C41 H41 0.9600 . ?
C42 C43 1.377(9) . ?
C42 H42 0.9601 . ?
C43 C44 1.397(7) . ?
C43 H43 0.9599 . ?
C44 H44 0.9598 . ?
O1A C2A 1.390(11) . ?
O1A H1A 0.8400 . ?
C2A H2AC 0.9600 . ?
C2A H2AA 0.9601 . ?
C2A H2AB 0.9600 . ?
