#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/06/4020618.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_4020618
loop_
_publ_author_name
'Christopher J. T. Hyland'
'Louis S. Hegedus'
_publ_section_title
;
 Boron-Mediated Stereoselective Syntheses of
 γ,γ-Disubstituted Allenamides
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              8628
_journal_page_last               8630
_journal_paper_doi               10.1021/jo051385c
_journal_volume                  70
_journal_year                    2005
_chemical_formula_sum            'C29 H31 Cl2 N O3 Si'
_chemical_formula_weight         540.54
_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                79.483(2)
_cell_angle_beta                 87.858(2)
_cell_angle_gamma                72.576(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9277(11)
_cell_length_b                   11.5704(12)
_cell_length_c                   13.2704(14)
_cell_measurement_temperature    173(2)
_cell_volume                     1429.7(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.256
_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_database_code               4020618
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
Si1 Si 0.14568(6) 0.27158(5) 0.24589(4) 0.03210(14) Uani 1 1 d . . .
O1 O 0.00249(16) -0.19903(14) 0.11700(12) 0.0467(4) Uani 1 1 d . . .
O2 O 0.22628(15) -0.31466(13) 0.15857(11) 0.0377(3) Uani 1 1 d . . .
O3 O 0.26588(15) 0.20046(15) -0.05239(10) 0.0413(4) Uani 1 1 d . . .
H3 H 0.1853 0.1969 -0.0656 0.062 Uiso 1 1 calc R . .
N1 N 0.17778(16) -0.11232(14) 0.13831(12) 0.0287(3) Uani 1 1 d . . .
C1 C 0.1234(2) -0.20605(19) 0.13560(14) 0.0337(5) Uani 1 1 d . . .
C2 C 0.3620(2) -0.29106(17) 0.16112(14) 0.0307(4) Uani 1 1 d . . .
H2 H 0.4054 -0.2958 0.0922 0.037 Uiso 1 1 calc R . .
C3 C 0.4592(2) -0.38633(17) 0.23897(15) 0.0301(4) Uani 1 1 d . . .
C4 C 0.4106(2) -0.46177(19) 0.31605(16) 0.0367(5) Uani 1 1 d . . .
H4 H 0.3126 -0.4539 0.3205 0.044 Uiso 1 1 calc R . .
C5 C 0.5054(2) -0.5488(2) 0.38659(18) 0.0458(5) Uani 1 1 d . . .
H5 H 0.4722 -0.6010 0.4387 0.055 Uiso 1 1 calc R . .
C6 C 0.6470(2) -0.5596(2) 0.38136(19) 0.0490(6) Uani 1 1 d . . .
H6 H 0.7113 -0.6185 0.4303 0.059 Uiso 1 1 calc R . .
C7 C 0.6957(2) -0.4850(2) 0.30525(19) 0.0467(6) Uani 1 1 d . . .
H7 H 0.7937 -0.4927 0.3018 0.056 Uiso 1 1 calc R . .
C8 C 0.6032(2) -0.39905(19) 0.23391(17) 0.0378(5) Uani 1 1 d . . .
H8 H 0.6377 -0.3484 0.1812 0.045 Uiso 1 1 calc R . .
C9 C 0.32266(19) -0.15481(17) 0.17718(14) 0.0266(4) Uani 1 1 d . . .
H9 H 0.3810 -0.1108 0.1315 0.032 Uiso 1 1 calc R . .
C10 C 0.33595(19) -0.13765(16) 0.28642(14) 0.0253(4) Uani 1 1 d . . .
C11 C 0.4596(2) -0.12199(18) 0.31893(15) 0.0328(4) Uani 1 1 d . . .
H11 H 0.5321 -0.1158 0.2713 0.039 Uiso 1 1 calc R . .
C12 C 0.4780(2) -0.1153(2) 0.42065(16) 0.0390(5) Uani 1 1 d . . .
H12 H 0.5639 -0.1067 0.4426 0.047 Uiso 1 1 calc R . .
C13 C 0.3722(2) -0.1210(2) 0.49002(15) 0.0397(5) Uani 1 1 d . . .
H13 H 0.3852 -0.1169 0.5597 0.048 Uiso 1 1 calc R . .
C14 C 0.2473(2) -0.1329(2) 0.45754(16) 0.0387(5) Uani 1 1 d . . .
H14 H 0.1732 -0.1349 0.5046 0.046 Uiso 1 1 calc R . .
C15 C 0.2296(2) -0.14185(19) 0.35634(15) 0.0328(4) Uani 1 1 d . . .
H15 H 0.1437 -0.1510 0.3348 0.039 Uiso 1 1 calc R . .
C16 C 0.0964(2) 0.01251(18) 0.11402(14) 0.0292(4) Uani 1 1 d . . .
H16 H 0.0011 0.0306 0.0922 0.035 Uiso 1 1 calc R . .
C17 C 0.14458(18) 0.10492(17) 0.11981(13) 0.0273(4) Uani 1 1 d . . .
C18 C 0.18532(18) 0.20067(17) 0.12611(14) 0.0269(4) Uani 1 1 d . . .
C19 C 0.2591(2) 0.25749(19) 0.03502(14) 0.0314(4) Uani 1 1 d . . .
H19 H 0.2063 0.3469 0.0154 0.038 Uiso 1 1 calc R . .
C20 C 0.4095(2) 0.24555(18) 0.06498(14) 0.0300(4) Uani 1 1 d . . .
C21 C 0.5109(2) 0.13121(19) 0.07817(14) 0.0337(4) Uani 1 1 d . . .
H21 H 0.4857 0.0613 0.0675 0.040 Uiso 1 1 calc R . .
C22 C 0.6479(2) 0.1176(2) 0.10653(17) 0.0437(5) Uani 1 1 d . . .
H22 H 0.7167 0.0391 0.1140 0.052 Uiso 1 1 calc R . .
C23 C 0.6848(2) 0.2186(3) 0.12412(18) 0.0506(6) Uani 1 1 d . . .
H23 H 0.7787 0.2095 0.1443 0.061 Uiso 1 1 calc R . .
C24 C 0.5847(2) 0.3325(2) 0.11227(18) 0.0506(6) Uani 1 1 d . . .
H24 H 0.6097 0.4017 0.1248 0.061 Uiso 1 1 calc R . .
C25 C 0.4480(2) 0.3465(2) 0.08224(16) 0.0387(5) Uani 1 1 d . . .
H25 H 0.3800 0.4255 0.0733 0.046 Uiso 1 1 calc R . .
C26 C 0.3072(2) 0.2316(2) 0.32735(17) 0.0484(6) Uani 1 1 d . . .
H26A H 0.2849 0.2720 0.3873 0.073 Uiso 1 1 calc R . .
H26B H 0.3804 0.2596 0.2877 0.073 Uiso 1 1 calc R . .
H26C H 0.3414 0.1422 0.3501 0.073 Uiso 1 1 calc R . .
C27 C 0.0753(3) 0.4419(2) 0.2035(2) 0.0495(6) Uani 1 1 d . . .
H27A H -0.0082 0.4610 0.1591 0.074 Uiso 1 1 calc R . .
H27B H 0.1478 0.4725 0.1654 0.074 Uiso 1 1 calc R . .
H27C H 0.0491 0.4814 0.2636 0.074 Uiso 1 1 calc R . .
C28 C 0.0108(2) 0.2109(2) 0.31991(17) 0.0427(5) Uani 1 1 d . . .
H28A H 0.0451 0.1207 0.3347 0.064 Uiso 1 1 calc R . .
H28B H -0.0773 0.2376 0.2796 0.064 Uiso 1 1 calc R . .
H28C H -0.0063 0.2424 0.3844 0.064 Uiso 1 1 calc R . .
Cl1 Cl 0.97923(9) 0.64462(7) 0.42464(6) 0.0814(3) Uani 1 1 d . . .
Cl2 Cl 0.83853(7) 0.90242(7) 0.34947(8) 0.0791(3) Uani 1 1 d . . .
C29 C 0.8541(3) 0.7498(2) 0.3391(2) 0.0536(6) Uani 1 1 d . . .
H29A H 0.7615 0.7347 0.3524 0.064 Uiso 1 1 calc R . .
H29B H 0.8809 0.7375 0.2683 0.064 Uiso 1 1 calc 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
Si1 C26 1.859(2) . ?
Si1 C28 1.861(2) . ?
Si1 C27 1.867(2) . ?
Si1 C18 1.8949(19) . ?
O1 C1 1.211(2) . ?
O2 C1 1.353(3) . ?
O2 C2 1.455(2) . ?
O3 C19 1.426(2) . ?
N1 C1 1.355(2) . ?
N1 C16 1.412(2) . ?
N1 C9 1.455(2) . ?
C2 C3 1.495(3) . ?
C2 C9 1.559(3) . ?
C3 C4 1.389(3) . ?
C3 C8 1.393(3) . ?
C4 C5 1.389(3) . ?
C5 C6 1.373(3) . ?
C6 C7 1.376(3) . ?
C7 C8 1.380(3) . ?
C9 C10 1.514(2) . ?
C10 C15 1.385(3) . ?
C10 C11 1.389(3) . ?
C11 C12 1.388(3) . ?
C12 C13 1.379(3) . ?
C13 C14 1.380(3) . ?
C14 C15 1.387(3) . ?
C16 C17 1.311(3) . ?
C17 C18 1.305(3) . ?
C18 C19 1.537(3) . ?
C19 C20 1.519(3) . ?
C20 C21 1.388(3) . ?
C20 C25 1.391(3) . ?
C21 C22 1.380(3) . ?
C22 C23 1.384(3) . ?
C23 C24 1.378(4) . ?
C24 C25 1.383(3) . ?
Cl1 C29 1.735(3) . ?
Cl2 C29 1.757(3) . ?
