#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:50:20 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178756 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/10/4101067.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_4101067
loop_
_publ_author_name
'Carsten Strohmann, Christian Daeschlein, Dominik Auer'
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/ja057348k
_journal_year                    2006
_chemical_formula_sum            'C26 H44 Li N3 O Si'
_chemical_formula_weight         449.67
_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
_cell_angle_beta                 111.35(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8887(16)
_cell_length_b                   29.678(3)
_cell_length_c                   10.107(2)
_cell_measurement_temperature    173(2)
_cell_volume                     2762.6(8)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.081
_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               4101067
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
C1 C 0.3579(2) 0.17640(6) 1.2395(2) 0.0304(4) Uani 1 1 d . . .
C2 C 0.3094(2) 0.20435(7) 1.3257(2) 0.0362(5) Uani 1 1 d . . .
H2 H 0.2142 0.2001 1.3258 0.043 Uiso 1 1 calc R . .
C3 C 0.3963(3) 0.23807(7) 1.4111(2) 0.0449(6) Uani 1 1 d . . .
H3 H 0.359 0.2567 1.4663 0.054 Uiso 1 1 calc R . .
C4 C 0.5351(3) 0.24453(8) 1.4157(2) 0.0475(6) Uani 1 1 d . . .
H4 H 0.595 0.2671 1.4753 0.057 Uiso 1 1 calc R . .
C5 C 0.5873(3) 0.21759(8) 1.3323(3) 0.0469(6) Uani 1 1 d . . .
H5 H 0.6835 0.2217 1.3347 0.056 Uiso 1 1 calc R . .
C6 C 0.4992(2) 0.18475(7) 1.2454(2) 0.0401(5) Uani 1 1 d . . .
H6 H 0.5362 0.1672 1.1876 0.048 Uiso 1 1 calc R . .
C7 C 0.0777(2) 0.12464(6) 1.1563(2) 0.0313(4) Uani 1 1 d . . .
C8 C -0.0160(2) 0.16120(7) 1.1462(2) 0.0355(5) Uani 1 1 d . . .
H8 H 0.0104 0.19 1.1226 0.043 Uiso 1 1 calc R . .
C9 C -0.1449(2) 0.15696(8) 1.1690(2) 0.0407(5) Uani 1 1 d . . .
H9 H -0.2038 0.1827 1.1628 0.049 Uiso 1 1 calc R . .
C10 C -0.1889(3) 0.11530(8) 1.2009(2) 0.0431(5) Uani 1 1 d . . .
H10 H -0.2773 0.1122 1.217 0.052 Uiso 1 1 calc R . .
C11 C -0.1012(3) 0.07830(8) 1.2086(2) 0.0427(5) Uani 1 1 d . . .
H11 H -0.1306 0.0494 1.2285 0.051 Uiso 1 1 calc R . .
C12 C 0.0284(2) 0.08289(7) 1.1878(2) 0.0365(5) Uani 1 1 d . . .
H12 H 0.0867 0.0569 1.195 0.044 Uiso 1 1 calc R . .
C13 C 0.3868(3) 0.04581(7) 1.1049(2) 0.0430(5) Uani 1 1 d . . .
H13A H 0.4938 0.0438 1.1351 0.052 Uiso 1 1 calc R . .
H13B H 0.3484 0.0555 1.0042 0.052 Uiso 1 1 calc R . .
C14 C 0.3275(4) -0.00098(8) 1.1147(3) 0.0690(9) Uani 1 1 d . . .
H14A H 0.3736 -0.0125 1.2117 0.104 Uiso 1 1 calc R . .
H14B H 0.3487 -0.0213 1.0483 0.104 Uiso 1 1 calc R . .
H14C H 0.2223 0.0008 1.0904 0.104 Uiso 1 1 calc R . .
C15 C 0.3994(3) 0.07036(7) 1.3421(2) 0.0413(5) Uani 1 1 d . . .
H15A H 0.3492 0.0428 1.3554 0.05 Uiso 1 1 calc R . .
H15B H 0.3692 0.0955 1.3895 0.05 Uiso 1 1 calc R . .
C16 C 0.5623(3) 0.06352(10) 1.4146(3) 0.0610(7) Uani 1 1 d . . .
H16A H 0.5927 0.0376 1.372 0.092 Uiso 1 1 calc R . .
H16B H 0.5859 0.0579 1.5161 0.092 Uiso 1 1 calc R . .
H16C H 0.6133 0.0906 1.4024 0.092 Uiso 1 1 calc R . .
C17 C -0.0300(3) 0.20717(8) 0.7764(3) 0.0518(6) Uani 1 1 d . . .
H17A H 0.0446 0.2298 0.8219 0.078 Uiso 1 1 calc R . .
H17B H -0.05 0.1897 0.8494 0.078 Uiso 1 1 calc R . .
H17C H -0.119 0.2222 0.7153 0.078 Uiso 1 1 calc R . .
C18 C 0.0487(3) 0.20380(8) 0.5792(2) 0.0441(5) Uani 1 1 d . . .
H18A H 0.0765 0.1837 0.5164 0.066 Uiso 1 1 calc R . .
H18B H 0.1273 0.2253 0.6241 0.066 Uiso 1 1 calc R . .
H18C H -0.0398 0.2202 0.5237 0.066 Uiso 1 1 calc R . .
C19 C -0.0874(2) 0.14165(8) 0.6227(3) 0.0444(6) Uani 1 1 d . . .
H19A H -0.1641 0.1544 0.5379 0.053 Uiso 1 1 calc R . .
H19B H -0.1334 0.132 0.6902 0.053 Uiso 1 1 calc R . .
C20 C -0.0208(3) 0.10118(8) 0.5791(2) 0.0462(6) Uani 1 1 d . . .
H20A H -0.0984 0.0796 0.5275 0.055 Uiso 1 1 calc R . .
H20B H 0.0277 0.1109 0.5137 0.055 Uiso 1 1 calc R . .
C21 C 0.0131(3) 0.05269(8) 0.7821(3) 0.0522(6) Uani 1 1 d . . .
H21A H -0.0436 0.0732 0.8177 0.078 Uiso 1 1 calc R . .
H21B H 0.086 0.0373 0.8622 0.078 Uiso 1 1 calc R . .
H21C H -0.0518 0.0304 0.7188 0.078 Uiso 1 1 calc R . .
C22 C 0.1755(3) 0.04816(8) 0.6552(3) 0.0552(7) Uani 1 1 d . . .
H22A H 0.1136 0.0251 0.5925 0.083 Uiso 1 1 calc R . .
H22B H 0.248 0.0336 0.7376 0.083 Uiso 1 1 calc R . .
H22C H 0.2247 0.0654 0.6034 0.083 Uiso 1 1 calc R . .
C23 C 0.5153(3) 0.12591(10) 0.8793(3) 0.0555(7) Uani 1 1 d . . .
H23A H 0.5067 0.096 0.9188 0.067 Uiso 1 1 calc R . .
H23B H 0.5538 0.1476 0.9587 0.067 Uiso 1 1 calc R . .
C24 C 0.6128(4) 0.12346(12) 0.7963(4) 0.0727(9) Uani 1 1 d . . .
H24A H 0.6092 0.0931 0.7545 0.087 Uiso 1 1 calc R . .
H24B H 0.7144 0.1302 0.8577 0.087 Uiso 1 1 calc R . .
C25 C 0.5561(3) 0.15822(10) 0.6824(3) 0.0561(7) Uani 1 1 d . . .
H25A H 0.5674 0.1482 0.5935 0.067 Uiso 1 1 calc R . .
H25B H 0.6076 0.1872 0.7125 0.067 Uiso 1 1 calc R . .
C26 C 0.3979(3) 0.16273(9) 0.6621(2) 0.0466(6) Uani 1 1 d . . .
H26A H 0.3706 0.1949 0.6589 0.056 Uiso 1 1 calc R . .
H26B H 0.3364 0.1483 0.5719 0.056 Uiso 1 1 calc R . .
Li Li 0.2013(4) 0.13606(11) 0.8262(3) 0.0331(7) Uani 1 1 d . . .
N1 N 0.3517(2) 0.08016(6) 1.18957(18) 0.0348(4) Uani 1 1 d . . .
N2 N 0.02181(19) 0.17687(6) 0.69014(18) 0.0357(4) Uani 1 1 d . . .
N3 N 0.0859(2) 0.07858(6) 0.70340(19) 0.0388(4) Uani 1 1 d . . .
O O 0.37767(17) 0.14051(6) 0.78191(16) 0.0443(4) Uani 1 1 d . . .
Si Si 0.24996(6) 0.129172(17) 1.10990(6) 0.02966(17) Uani 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
C1 C6 1.399(3) . ?
C1 C2 1.408(3) . ?
C1 Si 1.949(2) . ?
C2 C3 1.394(3) . ?
C3 C4 1.370(4) . ?
C4 C5 1.391(4) . ?
C5 C6 1.387(3) . ?
C7 C8 1.406(3) . ?
C7 C12 1.410(3) . ?
C7 Si 1.929(2) . ?
C8 C9 1.381(3) . ?
C9 C10 1.387(3) . ?
C10 C11 1.384(3) . ?
C11 C12 1.379(3) . ?
C13 N1 1.453(3) . ?
C13 C14 1.524(4) . ?
C15 N1 1.468(3) . ?
C15 C16 1.521(4) . ?
C17 N2 1.468(3) . ?
C18 N2 1.477(3) . ?
C19 N2 1.479(3) . ?
C19 C20 1.511(4) . ?
C20 N3 1.475(3) . ?
C21 N3 1.469(3) . ?
C22 N3 1.467(3) . ?
C23 O 1.426(3) . ?
C23 C24 1.492(4) . ?
C24 C25 1.495(4) . ?
C25 C26 1.508(4) . ?
C26 O 1.455(3) . ?
Li O 1.957(4) . ?
Li N3 2.173(4) . ?
Li N2 2.175(4) . ?
Li Si 2.737(3) . ?
N1 Si 1.7849(17) . ?
