#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/30/4063016.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_4063016
_journal_name_full               Organometallics
_journal_year                    2004
_chemical_formula_sum            'C23 H36 N P Si'
_chemical_formula_weight         385.59
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.927(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.861(13)
_cell_length_b                   12.409(10)
_cell_length_c                   12.468(10)
_cell_measurement_temperature    293(2)
_cell_volume                     2392(3)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.071
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               4063016
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -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
P1 P 0.41916(4) 0.19477(5) 0.98665(5) 0.04038(17) Uani 1 1 d . . .
Si1 Si 0.53629(5) 0.37371(6) 0.91315(5) 0.0497(2) Uani 1 1 d . . .
N1 N 0.48479(14) 0.26481(17) 0.94538(17) 0.0505(5) Uani 1 1 d . . .
C1 C 0.44585(16) 0.0492(2) 0.9913(2) 0.0439(6) Uani 1 1 d . . .
C2 C 0.38383(18) -0.0226(2) 1.0151(2) 0.0574(7) Uani 1 1 d . . .
H2A H 0.3311 0.0052 1.0230 0.069 Uiso 1 1 calc R . .
C3 C 0.3972(2) -0.1313(2) 1.0273(2) 0.0614(8) Uani 1 1 d . . .
H3A H 0.3539 -0.1758 1.0419 0.074 Uiso 1 1 calc R . .
C4 C 0.4746(2) -0.1743(2) 1.0180(2) 0.0631(8) Uani 1 1 d . . .
H4A H 0.4848 -0.2478 1.0277 0.076 Uiso 1 1 calc R . .
C5 C 0.5379(2) -0.1070(2) 0.9940(2) 0.0571(7) Uani 1 1 d . . .
H5A H 0.5903 -0.1367 0.9871 0.068 Uiso 1 1 calc R . .
C6 C 0.52507(17) 0.0052(2) 0.97968(19) 0.0441(6) Uani 1 1 d . . .
C7 C 0.60127(17) 0.0614(2) 0.9509(2) 0.0470(6) Uani 1 1 d . . .
C8 C 0.6004(2) 0.0913(3) 0.8433(2) 0.0637(8) Uani 1 1 d . . .
H8A H 0.5490 0.0888 0.7901 0.076 Uiso 1 1 calc R . .
C9 C 0.6761(3) 0.1250(3) 0.8146(3) 0.0796(10) Uani 1 1 d . . .
H9A H 0.6751 0.1430 0.7419 0.096 Uiso 1 1 calc R . .
C10 C 0.7522(2) 0.1319(3) 0.8926(4) 0.0816(11) Uani 1 1 d . . .
H10A H 0.8024 0.1552 0.8729 0.098 Uiso 1 1 calc R . .
C11 C 0.7539(2) 0.1046(3) 0.9991(4) 0.0784(10) Uani 1 1 d . . .
H11A H 0.8054 0.1091 1.0521 0.094 Uiso 1 1 calc R . .
C12 C 0.6788(2) 0.0701(3) 1.0280(3) 0.0640(8) Uani 1 1 d . . .
H12A H 0.6805 0.0523 1.1010 0.077 Uiso 1 1 calc R . .
C13 C 0.3676(3) 0.1537(3) 1.1950(3) 0.0915(12) Uani 1 1 d . . .
H13A H 0.3717 0.1800 1.2684 0.137 Uiso 1 1 calc R . .
H13B H 0.3911 0.0822 1.1981 0.137 Uiso 1 1 calc R . .
H13C H 0.3080 0.1522 1.1565 0.137 Uiso 1 1 calc R . .
C14 C 0.3864(3) 0.3439(3) 1.1388(3) 0.0876(11) Uani 1 1 d . . .
H14A H 0.3851 0.3620 1.2133 0.131 Uiso 1 1 calc R . .
H14B H 0.3292 0.3503 1.0931 0.131 Uiso 1 1 calc R . .
H14C H 0.4247 0.3922 1.1128 0.131 Uiso 1 1 calc R . .
C15 C 0.5145(3) 0.2226(4) 1.1945(3) 0.1003(13) Uani 1 1 d . . .
H15A H 0.5200 0.2387 1.2710 0.150 Uiso 1 1 calc R . .
H15B H 0.5470 0.2742 1.1628 0.150 Uiso 1 1 calc R . .
H15C H 0.5365 0.1516 1.1870 0.150 Uiso 1 1 calc R . .
C16 C 0.4184(2) 0.2280(3) 1.1344(2) 0.0589(8) Uani 1 1 d . . .
C17 C 0.2293(2) 0.1785(4) 0.9412(4) 0.1094(15) Uani 1 1 d . . .
H17A H 0.1768 0.1879 0.8861 0.164 Uiso 1 1 calc R . .
H17B H 0.2285 0.2252 1.0024 0.164 Uiso 1 1 calc R . .
H17C H 0.2338 0.1050 0.9657 0.164 Uiso 1 1 calc R . .
C18 C 0.3109(3) 0.1364(4) 0.7921(3) 0.1203(17) Uani 1 1 d . . .
H18A H 0.2560 0.1392 0.7405 0.181 Uiso 1 1 calc R . .
H18B H 0.3235 0.0634 0.8156 0.181 Uiso 1 1 calc R . .
H18C H 0.3553 0.1626 0.7575 0.181 Uiso 1 1 calc R . .
C19 C 0.2959(2) 0.3252(3) 0.8553(3) 0.0875(11) Uani 1 1 d . . .
H19A H 0.2400 0.3344 0.8071 0.131 Uiso 1 1 calc R . .
H19B H 0.3400 0.3446 0.8171 0.131 Uiso 1 1 calc R . .
H19C H 0.3004 0.3705 0.9187 0.131 Uiso 1 1 calc R . .
C20 C 0.30769(19) 0.2068(2) 0.8918(3) 0.0610(8) Uani 1 1 d . . .
C21 C 0.4902(2) 0.5077(2) 0.9433(3) 0.0736(9) Uani 1 1 d . . .
H21A H 0.4898 0.5117 1.0201 0.110 Uiso 1 1 calc R . .
H21B H 0.4321 0.5147 0.9003 0.110 Uiso 1 1 calc R . .
H21C H 0.5251 0.5650 0.9249 0.110 Uiso 1 1 calc R . .
C22 C 0.5342(3) 0.3763(3) 0.7621(3) 0.0988(14) Uani 1 1 d . . .
H22A H 0.5574 0.3100 0.7414 0.148 Uiso 1 1 calc R . .
H22B H 0.5684 0.4356 0.7465 0.148 Uiso 1 1 calc R . .
H22C H 0.4756 0.3847 0.7212 0.148 Uiso 1 1 calc R . .
C23 C 0.6511(2) 0.3756(3) 0.9917(4) 0.0920(13) Uani 1 1 d . . .
H23A H 0.6787 0.3091 0.9800 0.138 Uiso 1 1 calc R . .
H23B H 0.6529 0.3840 1.0687 0.138 Uiso 1 1 calc R . .
H23C H 0.6809 0.4346 0.9669 0.138 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
P1 N1 1.531(2) . ?
P1 C1 1.854(3) . ?
P1 C16 1.890(3) . ?
P1 C20 1.900(3) . ?
Si1 N1 1.674(2) . ?
Si1 C23 1.865(4) . ?
Si1 C22 1.876(4) . ?
Si1 C21 1.889(3) . ?
C1 C6 1.407(4) . ?
C1 C2 1.407(4) . ?
C2 C3 1.369(4) . ?
C3 C4 1.367(5) . ?
C4 C5 1.388(4) . ?
C5 C6 1.412(4) . ?
C6 C7 1.507(4) . ?
C7 C12 1.386(4) . ?
C7 C8 1.390(4) . ?
C8 C9 1.390(5) . ?
C9 C10 1.374(6) . ?
C10 C11 1.364(6) . ?
C11 C12 1.388(5) . ?
C13 C16 1.532(5) . ?
C14 C16 1.530(5) . ?
C15 C16 1.542(5) . ?
C17 C20 1.546(5) . ?
C18 C20 1.530(5) . ?
C19 C20 1.537(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21122877
