#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/06/7100665.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_7100665
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b513277k
_journal_year                    2006
_chemical_absolute_configuration syn
_chemical_formula_moiety         'C24 H44 N6 O7, 3(H2 O) '
_chemical_formula_sum            'C24 H50 N6 O10'
_chemical_formula_weight         582.696
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                98.898(3)
_cell_angle_beta                 93.638(4)
_cell_angle_gamma                102.759(4)
_cell_formula_units_Z            1
_cell_length_a                   5.9757(3)
_cell_length_b                   9.9960(8)
_cell_length_c                   13.5831(10)
_cell_measurement_temperature    298
_cell_volume                     777.78(9)
_exptl_crystal_density_diffrn    1.244
_refine_diff_density_rms         0.036
_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_sg_symbol_H-M      'P 1 '
_cod_original_formula_sum        'C24 H50 N6 O10 '
_cod_database_code               7100665
loop_
_symmetry_equiv_pos_as_xyz
+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
O3 O 0.7703(4) 0.8628(2) 0.49998(18) 0.0535(7) Uani 1 1 d . . .
O23 O 0.2041(4) 0.3343(2) 0.18912(16) 0.0526(6) Uani 1 1 d . . .
N1 N 0.7252(4) 1.0696(2) 0.64718(18) 0.0389(6) Uani 1 1 d . . .
N51 N -0.7012(4) -0.3004(2) -0.05972(17) 0.0352(6) Uani 1 1 d . . .
O13 O 0.2433(4) 0.3792(2) 0.42772(16) 0.0530(6) Uani 1 1 d . . .
N11 N 0.4695(4) 0.7077(2) 0.54205(17) 0.0354(6) Uani 1 1 d . . .
O33 O -0.3902(5) -0.1228(2) 0.14605(19) 0.0650(7) Uani 1 1 d . . .
O43 O -0.4001(4) -0.1606(2) -0.1138(2) 0.0618(7) Uani 1 1 d . . .
N21 N 0.2191(4) 0.5535(3) 0.34550(18) 0.0399(6) Uani 1 1 d . . .
O53' O -0.7684(4) -0.6245(3) -0.2333(2) 0.0683(8) Uani 1 1 d . . .
O56 O -0.3805(4) 0.2838(3) -0.2378(2) 0.0659(7) Uani 1 1 d . . .
N41 N -0.3927(4) 0.0420(2) 0.05136(18) 0.0384(6) Uani 1 1 d . . .
C43 C -0.5641(5) -0.1772(3) -0.0629(2) 0.0372(7) Uani 1 1 d . . .
N31 N -0.1202(4) 0.2099(3) 0.23885(18) 0.0382(6) Uani 1 1 d . . .
C13 C 0.3223(5) 0.4995(3) 0.4150(2) 0.0398(7) Uani 1 1 d . . .
C3 C 0.6006(5) 0.8363(3) 0.5466(2) 0.0384(7) Uani 1 1 d . . .
O53 O -1.0133(4) -0.4955(3) -0.1970(2) 0.0696(8) Uani 1 1 d . . .
O58 O -0.1040(6) 0.7424(3) -0.2423(2) 0.0820(9) Uani 1 1 d . . .
C23 C 0.0389(5) 0.3298(3) 0.2387(2) 0.0374(7) Uani 1 1 d . . .
C22 C -0.0044(5) 0.4628(3) 0.2975(2) 0.0412(7) Uani 1 1 d . . .
C5 C 0.8823(6) 1.0368(4) 0.7233(3) 0.0515(8) Uani 1 1 d . . .
O57 O 0.0326(5) 0.2591(3) 0.57406(19) 0.0706(8) Uani 1 1 d . . .
C12 C 0.5357(5) 0.5889(3) 0.4820(2) 0.0387(7) Uani 1 1 d . . .
C32 C -0.0776(6) 0.0780(3) 0.1872(2) 0.0429(7) Uani 1 1 d . . .
C53 C -0.8241(5) -0.5232(3) -0.1854(2) 0.0422(7) Uani 1 1 d . . .
C15 C 0.2804(6) 0.6745(4) 0.6043(3) 0.0558(9) Uani 1 1 d . . .
C45 C -0.2809(6) 0.1679(4) 0.0154(3) 0.0533(9) Uani 1 1 d . . .
C42 C -0.6123(5) -0.0460(3) -0.0008(2) 0.0397(7) Uani 1 1 d . . .
C35 C -0.3086(6) 0.1981(4) 0.3027(3) 0.0587(10) Uani 1 1 d . . .
C33 C -0.3003(5) -0.0097(3) 0.1257(2) 0.0417(7) Uani 1 1 d . . .
C52 C -0.6360(5) -0.4284(3) -0.1068(2) 0.0382(7) Uani 1 1 d . . .
C2 C 0.5204(5) 0.9566(3) 0.6064(2) 0.0460(8) Uani 1 1 d . . .
C25 C 0.3229(7) 0.6808(4) 0.3101(3) 0.0594(10) Uani 1 1 d . . .
C44 C -0.7387(7) 0.0272(4) -0.0678(3) 0.0643(11) Uani 1 1 d . . .
C14 C 0.6387(6) 0.5042(4) 0.5486(3) 0.0545(9) Uani 1 1 d . . .
C55 C -0.8925(6) -0.3173(4) 0.0028(3) 0.0587(10) Uani 1 1 d . . .
C24 C -0.1388(7) 0.5310(4) 0.2302(3) 0.0643(10) Uani 1 1 d . . .
C54 C -0.5610(9) -0.5061(5) -0.0276(3) 0.0727(12) Uani 1 1 d . . .
C34 C 0.0178(7) -0.0007(4) 0.2609(3) 0.0669(11) Uani 1 1 d . . .
C4 C 0.3649(7) 1.0095(5) 0.5380(4) 0.0784(13) Uani 1 1 d . . .
H1A H 0.7949 1.1019 0.5976 0.047 Uiso 1 1 d R . .
H1B H 0.6900 1.1521 0.6674 0.047 Uiso 1 1 d R . .
H56A H -0.5115 0.3191 -0.2190 0.079 Uiso 1 1 d R . .
H56B H -0.3181 0.2997 -0.2996 0.079 Uiso 1 1 d R . .
H58A H -0.2195 0.7914 -0.2224 0.098 Uiso 1 1 d R . .
H58B H 0.0001 0.7753 -0.2890 0.098 Uiso 1 1 d R . .
H22 H -0.0988 0.4396 0.3498 0.049 Uiso 1 1 d R . .
H5A H 1.0087 1.1160 0.7453 0.062 Uiso 1 1 d R . .
H5B H 0.8007 1.0140 0.7793 0.062 Uiso 1 1 d R . .
H5C H 0.9402 0.9588 0.6944 0.062 Uiso 1 1 d R . .
H57A H -0.1053 0.2733 0.6023 0.085 Uiso 1 1 d R . .
H57B H 0.1231 0.2910 0.5264 0.085 Uiso 1 1 d R . .
H12 H 0.6520 0.6237 0.4406 0.046 Uiso 1 1 d R . .
H32 H 0.0384 0.1001 0.1427 0.052 Uiso 1 1 d R . .
H15A H 0.2107 0.5766 0.5884 0.067 Uiso 1 1 d R . .
H15B H 0.3401 0.6986 0.6736 0.067 Uiso 1 1 d R . .
H15C H 0.1670 0.7261 0.5917 0.067 Uiso 1 1 d R . .
H45A H -0.1408 0.2125 0.0575 0.064 Uiso 1 1 d R . .
H45B H -0.3827 0.2301 0.0175 0.064 Uiso 1 1 d R . .
H45C H -0.2460 0.1442 -0.0522 0.064 Uiso 1 1 d R . .
H42 H -0.7119 -0.0725 0.0491 0.048 Uiso 1 1 d R . .
H35A H -0.3993 0.1040 0.2906 0.070 Uiso 1 1 d R . .
H35B H -0.4038 0.2594 0.2872 0.070 Uiso 1 1 d R . .
H35C H -0.2473 0.2238 0.3718 0.070 Uiso 1 1 d R . .
H52 H -0.5012 -0.3965 -0.1393 0.046 Uiso 1 1 d R . .
H2 H 0.4394 0.9240 0.6601 0.055 Uiso 1 1 d R . .
H25A H 0.3508 0.6646 0.2418 0.071 Uiso 1 1 d R . .
H25B H 0.2210 0.7395 0.3202 0.071 Uiso 1 1 d R . .
H25C H 0.4758 0.7227 0.3458 0.071 Uiso 1 1 d R . .
H44A H -0.8791 -0.0359 -0.0993 0.077 Uiso 1 1 d R . .
H44B H -0.6432 0.0570 -0.1183 0.077 Uiso 1 1 d R . .
H44C H -0.7741 0.1067 -0.0283 0.077 Uiso 1 1 d R . .
H14A H 0.6792 0.4278 0.5075 0.065 Uiso 1 1 d R . .
H14B H 0.5271 0.4690 0.5917 0.065 Uiso 1 1 d R . .
H14C H 0.7740 0.5619 0.5884 0.065 Uiso 1 1 d R . .
H55A H -0.9690 -0.4141 -0.0062 0.070 Uiso 1 1 d R . .
H55B H -0.9994 -0.2650 -0.0169 0.070 Uiso 1 1 d R . .
H55C H -0.8357 -0.2843 0.0720 0.070 Uiso 1 1 d R . .
H24A H -0.2812 0.4672 0.2019 0.077 Uiso 1 1 d R . .
H24B H -0.0470 0.5560 0.1774 0.077 Uiso 1 1 d R . .
H24C H -0.1710 0.6132 0.2675 0.077 Uiso 1 1 d R . .
H54A H -0.5176 -0.5879 -0.0594 0.087 Uiso 1 1 d R . .
H54B H -0.6873 -0.5327 0.0111 0.087 Uiso 1 1 d R . .
H54C H -0.4322 -0.4470 0.0157 0.087 Uiso 1 1 d R . .
H34A H 0.0435 -0.0859 0.2254 0.080 Uiso 1 1 d R . .
H34B H -0.0907 -0.0214 0.3088 0.080 Uiso 1 1 d R . .
H34C H 0.1609 0.0559 0.2951 0.080 Uiso 1 1 d R . .
H4A H 0.2320 0.9364 0.5112 0.094 Uiso 1 1 d R . .
H4B H 0.4474 1.0404 0.4842 0.094 Uiso 1 1 d R . .
H4C H 0.3165 1.0860 0.5753 0.094 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
O3 C3 1.231(3) . ?
O23 C23 1.226(4) . ?
N1 C5 1.475(4) . ?
N1 C2 1.480(4) . ?
N51 C43 1.329(4) . ?
N51 C55 1.462(4) . ?
N51 C52 1.482(4) . ?
O13 C13 1.234(4) . ?
N11 C3 1.339(4) . ?
N11 C15 1.464(4) . ?
N11 C12 1.477(4) . ?
O33 C33 1.221(4) . ?
O43 C43 1.232(4) . ?
N21 C13 1.339(4) . ?
N21 C25 1.454(4) . ?
N21 C22 1.484(4) . ?
O53' C53 1.238(4) . ?
N41 C33 1.345(4) . ?
N41 C45 1.459(4) . ?
N41 C42 1.476(4) . ?
C43 C42 1.539(4) . ?
N31 C23 1.356(3) . ?
N31 C35 1.459(4) . ?
N31 C32 1.477(4) . ?
C13 C12 1.533(4) . ?
C3 C2 1.529(4) . ?
O53 C53 1.228(4) . ?
C23 C22 1.524(4) . ?
C22 C24 1.512(5) . ?
C12 C14 1.520(5) . ?
C32 C34 1.521(5) . ?
C32 C33 1.534(4) . ?
C53 C52 1.538(4) . ?
C42 C44 1.515(5) . ?
C52 C54 1.521(5) . ?
C2 C4 1.505(6) . ?
N1 H1A 0.8799 . ?
N1 H1B 0.9020 . ?
O56 H56A 0.9599 . ?
O56 H56B 0.9601 . ?
O58 H58A 0.9601 . ?
O58 H58B 0.9601 . ?
C22 H22 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9599 . ?
C5 H5C 0.9599 . ?
O57 H57A 0.9600 . ?
O57 H57B 0.9190 . ?
C12 H12 0.9601 . ?
C32 H32 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9601 . ?
C15 H15C 0.9599 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9599 . ?
C45 H45C 0.9601 . ?
C42 H42 0.9601 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9601 . ?
C35 H35C 0.9600 . ?
C52 H52 0.9600 . ?
C2 H2 0.9600 . ?
C25 H25A 0.9492 . ?
C25 H25B 0.9366 . ?
C25 H25C 0.9781 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9601 . ?
C14 H14A 0.9598 . ?
C14 H14B 0.9599 . ?
C14 H14C 0.9600 . ?
C55 H55A 0.9601 . ?
C55 H55B 0.9602 . ?
C55 H55C 0.9599 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9601 . ?
C24 H24C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9601 . ?
C54 H54C 0.9600 . ?
C34 H34A 0.9599 . ?
C34 H34B 0.9602 . ?
C34 H34C 0.9600 . ?
C4 H4A 0.9601 . ?
C4 H4B 0.9602 . ?
C4 H4C 0.9600 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21198373
