#------------------------------------------------------------------------------
#$Date: 2017-07-12 20:57:52 +0300 (Wed, 12 Jul 2017) $
#$Revision: 198678 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/08/8100855.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_8100855
loop_
_publ_author_name
'Sander, J.'
'Huch, V.'
'Veith, M.'
'Hegetschweiler, K.'
_publ_section_title
;
Crystal structure of 1,3,5-tris(benzylamino)-1,3,5-trideoxy-cis-inositol--- 
methanol (2/1), (C₆H₅CH₂NH)₃C₆H₉(OH)₃ · 0.5CH₃OH
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              105
_journal_page_last               107
_journal_volume                  216
_journal_year                    2001
_chemical_formula_structural     'C28 H37 N3 O4'
_chemical_formula_sum            'C28 H37 N3 O4'
_chemical_formula_weight         479.61
_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                97.76(3)
_cell_angle_beta                 113.35(3)
_cell_angle_gamma                101.90(3)
_cell_formula_units_Z            2
_cell_length_a                   13.100(3)
_cell_length_b                   14.590(3)
_cell_length_c                   15.190(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2531.1(9)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    0.629
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-12
;
_cod_database_code               8100855
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
O13 O 0.56413(19) 0.19346(16) 0.06202(16) 0.0393(6) Uani 1 2 i d . . . 0
O11 O 0.35197(18) 0.03033(17) -0.05735(18) 0.0383(5) Uani 1 2 i d . . . 0
C13 C 0.5228(2) 0.2255(2) -0.0269(2) 0.0327(7) Uani 1 2 i d . . . 0
H13 H 0.5900 0.2658 -0.0308 0.039 Uiso 1 2 i calc R . . 0
N14 N 0.5063(2) 0.3660(2) 0.0663(2) 0.0407(7) Uani 1 2 i d . . . 0
N16 N 0.1484(2) 0.09957(19) -0.15323(19) 0.0328(6) Uani 1 2 i d . . . 0
C11 C 0.3433(2) 0.0835(2) -0.1313(2) 0.0315(7) Uani 1 2 i d . . . 0
H11 H 0.3060 0.0371 -0.1957 0.038 Uiso 1 2 i calc R . . 0
C12 C 0.4632(2) 0.1405(2) -0.1171(2) 0.0312(7) Uani 1 2 i d . . . 0
H12 H 0.4518 0.1668 -0.1752 0.037 Uiso 1 2 i calc R . . 0
C14 C 0.4434(2) 0.2884(2) -0.0230(2) 0.0335(7) Uani 1 2 i d . . . 0
H14 H 0.4304 0.3191 -0.0786 0.040 Uiso 1 2 i calc R . . 0
C15 C 0.3235(2) 0.2294(2) -0.0390(2) 0.0337(7) Uani 1 2 i d . . . 0
H15 H 0.2742 0.2726 -0.0446 0.040 Uiso 1 2 i calc R . . 0
C16 C 0.2679(2) 0.1510(2) -0.1331(2) 0.0306(7) Uani 1 2 i d . . . 0
H16 H 0.2625 0.1825 -0.1871 0.037 Uiso 1 2 i calc R . . 0
C137 C 0.4974(3) -0.0061(2) -0.1918(3) 0.0431(8) Uani 1 2 i d . . . 0
H37A H 0.4329 -0.0501 -0.1889 0.052 Uiso 1 2 i calc R . . 0
H37B H 0.5578 -0.0380 -0.1816 0.052 Uiso 1 2 i calc R . . 0
C146 C 0.5106(3) 0.5201(2) 0.1600(2) 0.0408(8) Uani 1 2 i d . . . 0
C147 C 0.4399(3) 0.4320(2) 0.0775(3) 0.0500(9) Uani 1 2 i d . . . 0
H47A H 0.3765 0.3979 0.0893 0.060 Uiso 1 2 i calc R . . 0
H47B H 0.4066 0.4517 0.0163 0.060 Uiso 1 2 i calc R . . 0
C142 C 0.6888(3) 0.6407(3) 0.2701(3) 0.0572(10) Uani 1 2 i d . . . 0
H142 H 0.7691 0.6628 0.2954 0.069 Uiso 1 2 i calc R . . 0
C141 C 0.6298(3) 0.5554(3) 0.1996(3) 0.0493(9) Uani 1 2 i d . . . 0
H141 H 0.6710 0.5206 0.1779 0.059 Uiso 1 2 i calc R . . 0
C136 C 0.4576(3) 0.0131(3) -0.2927(3) 0.0466(9) Uani 1 2 i d . . . 0
C145 C 0.4543(3) 0.5747(3) 0.1961(3) 0.0642(12) Uani 1 2 i d . . . 0
H145 H 0.3741 0.5531 0.1717 0.077 Uiso 1 2 i calc R . . 0
C157 C 0.0748(3) 0.0489(2) -0.2572(2) 0.0435(8) Uani 1 2 i d . . . 0
H57A H 0.0017 0.0101 -0.2630 0.052 Uiso 1 2 i calc R . . 0
H57B H 0.1124 0.0054 -0.2779 0.052 Uiso 1 2 i calc R . . 0
C144 C 0.5141(4) 0.6598(3) 0.2669(3) 0.0739(13) Uani 1 2 i d . . . 0
H144 H 0.4741 0.6947 0.2900 0.089 Uiso 1 2 i calc R . . 0
C143 C 0.6314(4) 0.6936(3) 0.3035(3) 0.0609(11) Uani 1 2 i d . . . 0
H143 H 0.6717 0.7519 0.3507 0.073 Uiso 1 2 i calc R . . 0
C131 C 0.5242(4) 0.0824(3) -0.3150(3) 0.0744(13) Uani 1 2 i d . . . 0
H131 H 0.5970 0.1189 -0.2664 0.089 Uiso 1 2 i calc R . . 0
C135 C 0.3504(4) -0.0385(4) -0.3664(3) 0.0813(14) Uani 1 2 i d . . . 0
H135 H 0.3027 -0.0856 -0.3532 0.098 Uiso 1 2 i calc R . . 0
O15 O 0.3367(2) 0.19140(18) 0.04585(17) 0.0411(6) Uani 1 2 i d . . . 0
O25 O -0.01522(19) 0.15198(17) -0.09095(16) 0.0407(6) Uani 1 2 i d . . . 0
O23 O 0.77089(19) 0.15177(17) -0.07585(16) 0.0390(6) Uani 1 2 i d . . . 0
O21 O 0.09224(19) -0.05929(16) -0.04597(19) 0.0392(6) Uani 1 2 i d . . . 0
N26 N 0.1475(2) 0.1419(2) 0.0888(2) 0.0359(6) Uani 1 2 i d . . . 0
N12 N 0.5425(2) 0.08122(19) -0.1104(2) 0.0351(6) Uani 1 2 i d . . . 0
C226 C 0.8417(3) 0.2875(2) 0.2862(2) 0.0407(8) Uani 1 2 i d . . . 0
C132 C 0.4852(6) 0.0994(4) -0.4092(4) 0.0972(17) Uani 1 2 i d . . . 0
H132 H 0.5319 0.1469 -0.4231 0.117 Uiso 1 2 i calc R . . 0
N22 N 0.7959(2) 0.1772(2) 0.1288(2) 0.0325(6) Uani 1 2 i d . . . 0
C151 C 0.0030(3) 0.1888(3) -0.3108(3) 0.0635(11) Uani 1 2 i d . . . 0
H151 H -0.0120 0.1986 -0.2558 0.076 Uiso 1 2 i calc R . . 0
C247 C 0.1857(3) 0.6398(3) 0.1421(3) 0.0567(10) Uani 1 2 i d . . . 0
H97A H 0.2569 0.6831 0.1491 0.068 Uiso 1 2 i calc R . . 0
H97B H 0.1625 0.5843 0.0882 0.068 Uiso 1 2 i calc R . . 0
C227 C 0.8343(3) 0.1891(2) 0.2358(2) 0.0409(8) Uani 1 2 i d . . . 0
H27A H 0.9099 0.1780 0.2648 0.049 Uiso 1 2 i calc R . . 0
H27B H 0.7805 0.1410 0.2469 0.049 Uiso 1 2 i calc R . . 0
C221 C 0.9438(3) 0.3608(3) 0.3297(3) 0.0563(10) Uani 1 2 i d . . . 0
H221 H 1.0107 0.3485 0.3297 0.068 Uiso 1 2 i calc R . . 0
C225 C 0.7437(3) 0.3078(3) 0.2892(3) 0.0546(10) Uani 1 2 i d . . . 0
H225 H 0.6735 0.2595 0.2610 0.066 Uiso 1 2 i calc R . . 0
C155 C 0.0749(4) 0.1056(3) -0.4063(3) 0.0729(13) Uani 1 2 i d . . . 0
H155 H 0.1102 0.0590 -0.4173 0.088 Uiso 1 2 i calc R . . 0
C224 C 0.7501(4) 0.3981(4) 0.3333(3) 0.0723(13) Uani 1 2 i d . . . 0
H224 H 0.6839 0.4104 0.3351 0.087 Uiso 1 2 i calc R . . 0
C223 C 0.8520(5) 0.4709(4) 0.3750(3) 0.0828(14) Uani 1 2 i d . . . 0
H223 H 0.8549 0.5323 0.4040 0.099 Uiso 1 2 i calc R . . 0
C133 C 0.3798(6) 0.0472(5) -0.4802(4) 0.0974(18) Uani 1 2 i d . . . 0
H133 H 0.3536 0.0585 -0.5432 0.117 Uiso 1 2 i calc R . . 0
C153 C -0.0039(5) 0.2338(5) -0.4567(4) 0.0961(18) Uani 1 2 i d . . . 0
H153 H -0.0253 0.2713 -0.5021 0.115 Uiso 1 2 i calc R . . 0
C152 C -0.0231(4) 0.2478(4) -0.3752(4) 0.0897(16) Uani 1 2 i d . . . 0
H152 H -0.0539 0.2973 -0.3627 0.108 Uiso 1 2 i calc R . . 0
C154 C 0.0464(5) 0.1651(5) -0.4712(4) 0.0967(18) Uani 1 2 i d . . . 0
H154 H 0.0625 0.1573 -0.5257 0.116 Uiso 1 2 i calc R . . 0
N24 N 0.0954(2) 0.6893(2) 0.1178(2) 0.0419(7) Uani 1 2 i d . . . 0
C26 C 0.0707(2) 0.2021(2) 0.0891(2) 0.0319(7) Uani 1 2 i d . . . 0
H26 H 0.1172 0.2607 0.1421 0.038 Uiso 1 2 i calc R . . 0
C23 C 0.8399(2) 0.2373(2) -0.0002(2) 0.0323(7) Uani 1 2 i d . . . 0
H23 H 0.7915 0.2805 -0.0012 0.039 Uiso 1 2 i calc R . . 0
C21 C 0.0307(2) -0.1532(2) -0.1095(2) 0.0315(7) Uani 1 2 i d . . . 0
H21 H -0.0021 -0.1459 -0.1775 0.038 Uiso 1 2 i calc R . . 0
C22 C 0.8893(2) 0.2176(2) 0.1024(2) 0.0303(7) Uani 1 2 i d . . . 0
H22 H 0.9363 0.2797 0.1499 0.036 Uiso 1 2 i calc R . . 0
C156 C 0.0507(3) 0.1159(3) -0.3257(2) 0.0452(9) Uani 1 2 i d . . . 0
C25 C 0.0306(2) 0.2328(2) -0.0088(2) 0.0335(7) Uani 1 2 i d . . . 0
H25 H 0.0983 0.2759 -0.0093 0.040 Uiso 1 2 i calc R . . 0
C267 C 0.1988(3) 0.1092(3) 0.1802(3) 0.0483(9) Uani 1 2 i d . . . 0
H67A H 0.2468 0.0693 0.1722 0.058 Uiso 1 2 i calc R . . 0
H67B H 0.1368 0.0694 0.1898 0.058 Uiso 1 2 i calc R . . 0
C24 C -0.0603(3) 0.2880(2) -0.0212(2) 0.0351(7) Uani 1 2 i d . . . 0
H24 H -0.0204 0.3497 0.0282 0.042 Uiso 1 2 i calc R . . 0
C266 C 0.2705(3) 0.1898(3) 0.2701(3) 0.0539(10) Uani 1 2 i d . . . 0
C246 C 0.2080(3) 0.6071(3) 0.2357(3) 0.0531(10) Uani 1 2 i d . . . 0
C245 C 0.1952(3) 0.5101(3) 0.2344(3) 0.0701(12) Uani 1 2 i d . . . 0
H245 H 0.1683 0.4660 0.1743 0.084 Uiso 1 2 i calc R . . 0
C222 C 0.9492(4) 0.4524(3) 0.3734(3) 0.0749(13) Uani 1 2 i d . . . 0
H222 H 1.0190 0.5013 0.4016 0.090 Uiso 1 2 i calc R . . 0
C265 C 0.2409(4) 0.2016(4) 0.3474(3) 0.0717(12) Uani 1 2 i d . . . 0
H265 H 0.1738 0.1597 0.3425 0.086 Uiso 1 2 i calc R . . 0
C241 C 0.2450(4) 0.6707(4) 0.3236(4) 0.0816(14) Uani 1 2 i d . . . 0
H241 H 0.2546 0.7361 0.3262 0.098 Uiso 1 2 i calc R . . 0
C242 C 0.2692(5) 0.6376(5) 0.4116(4) 0.1017(19) Uani 1 2 i d . . . 0
H242 H 0.2931 0.6804 0.4719 0.122 Uiso 1 2 i calc R . . 0
C244 C 0.2208(4) 0.4772(4) 0.3185(5) 0.0900(16) Uani 1 2 i d . . . 0
H244 H 0.2139 0.4121 0.3162 0.108 Uiso 1 2 i calc R . . 0
C264 C 0.6918(5) 0.7263(5) 0.5685(4) 0.0943(17) Uani 1 2 i d . . . 0
H264 H 0.7137 0.7204 0.5172 0.113 Uiso 1 2 i calc R . . 0
O51A O 0.1049(11) 0.4610(9) -0.0613(6) 0.126(5) Uani 0.71(3) 2 i d P A 1 1
O51B O 0.132(2) 0.430(3) -0.088(4) 0.181(16) Uani 0.29(3) 2 i d P A 2 1
C263 C 0.5948(5) 0.6638(5) 0.5587(4) 0.1050(19) Uani 1 2 i d . . . 0
H263 H 0.5484 0.6159 0.5009 0.126 Uiso 1 2 i calc R . . 0
C261 C 0.3681(4) 0.2557(4) 0.2800(3) 0.0941(18) Uani 1 2 i d . . . 0
H261 H 0.3899 0.2515 0.2286 0.113 Uiso 1 2 i calc R . . 0
C243 C 0.2563(5) 0.5415(6) 0.4051(5) 0.101(2) Uani 1 2 i d . . . 0
H243 H 0.2726 0.5193 0.4624 0.122 Uiso 1 2 i calc R . . 0
C134 C 0.3122(5) -0.0218(5) -0.4598(4) 0.1070(19) Uani 1 2 i d . . . 0
H134 H 0.2396 -0.0581 -0.5089 0.128 Uiso 1 2 i calc R . . 0
C262 C 0.5662(5) 0.6726(5) 0.6359(4) 0.128(3) Uani 1 2 i d . . . 0
H262 H 0.5005 0.6288 0.6312 0.153 Uiso 1 2 i calc R . . 0
C51 C 0.1409(6) 0.4936(5) -0.1273(6) 0.112(2) Uani 1 2 i d . . . 3
H22N H 0.769(3) 0.118(2) 0.103(2) 0.026(9) Uiso 1 2 i d . . . 0
H16N H 0.150(3) 0.052(2) -0.120(2) 0.034(9) Uiso 1 2 i d . . . 0
H24N H 0.121(3) 0.745(2) 0.161(2) 0.031(9) Uiso 1 2 i d . . . 0
H26N H 0.103(3) 0.088(3) 0.038(3) 0.056(11) Uiso 1 2 i d . . . 0
H13O H 0.640(4) 0.202(3) 0.082(3) 0.069(12) Uiso 1 2 i d . . . 0
H11O H 0.368(3) 0.081(3) -0.006(3) 0.072(14) Uiso 1 2 i d . . . 0
H12N H 0.558(3) 0.063(3) -0.058(3) 0.061(13) Uiso 1 2 i d . . . 0
H21O H 0.138(4) -0.072(3) 0.008(3) 0.072(14) Uiso 1 2 i d . . . 0
H14N H 0.523(3) 0.339(3) 0.115(3) 0.062(13) Uiso 1 2 i d . . . 0
H23O H 0.704(4) 0.140(3) -0.082(3) 0.080(15) Uiso 1 2 i d . . . 0
H15O H 0.282(4) 0.180(3) 0.049(3) 0.076(16) Uiso 1 2 i d . . . 0
H25O H 0.038(5) 0.151(4) -0.110(4) 0.12(2) Uiso 1 2 i d . . . 0
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
O13 C13 1.426(4) . ?
O11 C11 1.431(4) . ?
C13 C12 1.523(4) . ?
C13 C14 1.534(4) . ?
N14 C14 1.455(4) . ?
N14 C147 1.460(4) . ?
N16 C157 1.468(4) . ?
N16 C16 1.476(4) . ?
C11 C16 1.527(4) . ?
C11 C12 1.533(4) . ?
C12 N12 1.466(4) . ?
C14 C15 1.534(4) . ?
C15 O15 1.434(4) . ?
C15 C16 1.507(4) . ?
C137 N12 1.478(4) . ?
C137 C136 1.498(5) . ?
C146 C141 1.381(5) . ?
C146 C145 1.387(5) . ?
C146 C147 1.495(5) . ?
C142 C143 1.363(5) . ?
C142 C141 1.371(5) . ?
C136 C131 1.363(5) . ?
C136 C135 1.372(5) . ?
C145 C144 1.372(5) . ?
C157 C156 1.509(5) . ?
C144 C143 1.359(6) . ?
C131 C132 1.393(6) . ?
C135 C134 1.379(7) . ?
O25 C25 1.423(4) . ?
O23 C23 1.421(4) . ?
O21 C21 1.425(4) . ?
N26 C26 1.468(4) . ?
N26 C267 1.475(4) . ?
C226 C221 1.374(5) . ?
C226 C225 1.391(5) . ?
C226 C227 1.499(5) . ?
C132 C133 1.347(8) . ?
N22 C22 1.470(4) . ?
N22 C227 1.472(4) . ?
C151 C156 1.377(5) . ?
C151 C152 1.378(6) . ?
C247 N24 1.462(4) . ?
C247 C246 1.499(5) . ?
C221 C222 1.385(6) . ?
C225 C224 1.366(6) . ?
C155 C156 1.379(5) . ?
C155 C154 1.393(7) . ?
C224 C223 1.370(7) . ?
C223 C222 1.363(7) . ?
C133 C134 1.353(8) . ?
C153 C154 1.348(8) . ?
C153 C152 1.355(7) . ?
N24 C24 1.460(4) 2_565 ?
C26 C25 1.530(4) . ?
C26 C21 1.538(4) 2 ?
C23 C22 1.527(4) . ?
C23 C24 1.534(4) 1_655 ?
C21 C22 1.529(4) 2_655 ?
C21 C26 1.538(4) 2 ?
C22 C21 1.528(4) 2_655 ?
C25 C24 1.536(4) . ?
C267 C266 1.492(5) . ?
C24 N24 1.460(4) 2_565 ?
C24 C23 1.534(4) 1_455 ?
C266 C261 1.373(6) . ?
C266 C265 1.376(5) . ?
C246 C241 1.358(6) . ?
C246 C245 1.386(6) . ?
C245 C244 1.367(6) . ?
C265 C264 1.371(7) 2_666 ?
C241 C242 1.422(7) . ?
C242 C243 1.362(8) . ?
C244 C243 1.353(8) . ?
C264 C263 1.343(8) . ?
C264 C265 1.371(7) 2_666 ?
O51A C51 1.367(10) . ?
O51B C51 1.18(4) . ?
C263 C262 1.364(8) . ?
C261 C262 1.365(7) 2_666 ?
C262 C261 1.365(7) 2_666 ?
