#------------------------------------------------------------------------------
#$Date: 2017-02-14 14:43:37 +0200 (Tue, 14 Feb 2017) $
#$Revision: 192077 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/22/4062280.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_4062280
loop_
_publ_author_name
'Ionkin, Alex S.'
'Marshall, William J.'
_publ_section_title
;
 Synthesis and Unusual Thermal Behavior of (Lithium phosphino/amino)
 Difluorosilanes
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              4136
_journal_page_last               4144
_journal_paper_doi               10.1021/om0304412
_journal_volume                  22
_journal_year                    2003
_chemical_formula_sum            'C42 H55 F N Si'
_chemical_formula_weight         620.96
_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                90.0000(10)
_cell_angle_beta                 109.335(2)
_cell_angle_gamma                90.0000(10)
_cell_formula_units_Z            4
_cell_length_a                   13.9095(17)
_cell_length_b                   15.979(2)
_cell_length_c                   17.970(2)
_cell_measurement_temperature    293(2)
_cell_volume                     3768.8(8)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.094
_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               4062280
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
Si1 Si 0.59040(5) 0.00895(4) 0.04269(4) 0.02494(16) Uani 1 1 d . . .
N1 N 0.49797(15) 0.06957(13) -0.02056(12) 0.0281(5) Uani 1 1 d . . .
C1 C 0.71005(15) -0.00952(13) 0.01929(12) 0.0219(4) Uani 1 1 d . . .
F2 F 0.62342(12) 0.03867(11) 0.13231(9) 0.0499(4) Uani 1 1 d . . .
C2 C 0.74971(16) 0.05346(13) -0.01768(13) 0.0234(5) Uani 1 1 d . . .
C3 C 0.83172(17) 0.03564(14) -0.04321(13) 0.0278(5) Uani 1 1 d . . .
H3A H 0.8570 0.0770 -0.0681 0.033 Uiso 1 1 calc R . .
C4 C 0.87606(17) -0.04316(14) -0.03193(14) 0.0284(5) Uani 1 1 d . . .
H4A H 0.9286 -0.0553 -0.0515 0.034 Uiso 1 1 calc R . .
C5 C 0.84201(16) -0.10347(14) 0.00832(13) 0.0272(5) Uani 1 1 d . . .
H5A H 0.8738 -0.1555 0.0177 0.033 Uiso 1 1 calc R . .
C6 C 0.76056(16) -0.08749(13) 0.03509(12) 0.0228(5) Uani 1 1 d . . .
C7 C 0.71134(16) 0.14216(13) -0.02565(13) 0.0234(5) Uani 1 1 d . . .
C8 C 0.74702(17) 0.19572(14) 0.03958(13) 0.0282(5) Uani 1 1 d . . .
C9 C 0.71691(18) 0.27985(14) 0.03074(14) 0.0318(5) Uani 1 1 d . . .
H9A H 0.7407 0.3154 0.0739 0.038 Uiso 1 1 calc R . .
C10 C 0.65329(18) 0.31180(14) -0.03961(15) 0.0310(5) Uani 1 1 d . . .
C11 C 0.61788(18) 0.25666(14) -0.10307(14) 0.0318(5) Uani 1 1 d . . .
H11A H 0.5738 0.2769 -0.1507 0.038 Uiso 1 1 calc R . .
C12 C 0.64579(17) 0.17277(14) -0.09808(13) 0.0269(5) Uani 1 1 d . . .
C13 C 0.8193(2) 0.16626(16) 0.11845(15) 0.0421(7) Uani 1 1 d . . .
H13A H 0.8162 0.1050 0.1186 0.050 Uiso 1 1 calc R . .
C14 C 0.9290(2) 0.1906(2) 0.1278(2) 0.0678(10) Uani 1 1 d . . .
H14A H 0.9464 0.1693 0.0839 0.102 Uiso 1 1 calc R . .
H14B H 0.9743 0.1672 0.1759 0.102 Uiso 1 1 calc R . .
H14C H 0.9353 0.2504 0.1295 0.102 Uiso 1 1 calc R . .
C15 C 0.7897(3) 0.1971(2) 0.18820(17) 0.0653(9) Uani 1 1 d . . .
H15A H 0.7189 0.1859 0.1787 0.098 Uiso 1 1 calc R . .
H15B H 0.8017 0.2563 0.1946 0.098 Uiso 1 1 calc R . .
H15C H 0.8300 0.1687 0.2353 0.098 Uiso 1 1 calc R . .
C16 C 0.6212(2) 0.40352(15) -0.05129(17) 0.0427(7) Uani 1 1 d . . .
H16A H 0.5469 0.4045 -0.0752 0.051 Uiso 1 1 calc R . .
C17 C 0.6646(3) 0.44585(18) -0.1091(2) 0.0652(10) Uani 1 1 d . . .
H17A H 0.6446 0.4151 -0.1577 0.098 Uiso 1 1 calc R . .
H17B H 0.7376 0.4472 -0.0871 0.098 Uiso 1 1 calc R . .
H17C H 0.6389 0.5020 -0.1189 0.098 Uiso 1 1 calc R . .
C18 C 0.6479(3) 0.45366(17) 0.0251(2) 0.0631(9) Uani 1 1 d . . .
H18A H 0.6194 0.4266 0.0608 0.095 Uiso 1 1 calc R . .
H18B H 0.6204 0.5091 0.0138 0.095 Uiso 1 1 calc R . .
H18C H 0.7206 0.4568 0.0488 0.095 Uiso 1 1 calc R . .
C19 C 0.6067(2) 0.11696(15) -0.17019(14) 0.0350(6) Uani 1 1 d . . .
H19A H 0.6186 0.0587 -0.1524 0.042 Uiso 1 1 calc R . .
C20 C 0.4929(2) 0.12712(18) -0.21448(15) 0.0462(7) Uani 1 1 d . . .
H20A H 0.4556 0.1184 -0.1788 0.069 Uiso 1 1 calc R . .
H20B H 0.4718 0.0868 -0.2564 0.069 Uiso 1 1 calc R . .
H20C H 0.4799 0.1825 -0.2361 0.069 Uiso 1 1 calc R . .
C21 C 0.6672(2) 0.1333(2) -0.22612(16) 0.0520(8) Uani 1 1 d . . .
H21A H 0.7385 0.1248 -0.1985 0.078 Uiso 1 1 calc R . .
H21B H 0.6562 0.1899 -0.2449 0.078 Uiso 1 1 calc R . .
H21C H 0.6449 0.0955 -0.2700 0.078 Uiso 1 1 calc R . .
C22 C 0.73577(17) -0.15456(14) 0.08469(14) 0.0290(5) Uani 1 1 d . . .
C23 C 0.7777(2) -0.14980(16) 0.16745(15) 0.0390(6) Uani 1 1 d . . .
C24 C 0.7656(3) -0.2183(2) 0.21172(19) 0.0580(9) Uani 1 1 d . . .
H24A H 0.7933 -0.2151 0.2664 0.070 Uiso 1 1 calc R . .
C25 C 0.7149(3) -0.2903(2) 0.1790(2) 0.0672(11) Uani 1 1 d . . .
C26 C 0.6717(2) -0.29222(17) 0.0977(2) 0.0575(9) Uani 1 1 d . . .
H26A H 0.6351 -0.3395 0.0743 0.069 Uiso 1 1 calc R . .
C27 C 0.68043(18) -0.22640(15) 0.04904(17) 0.0368(6) Uani 1 1 d . . .
C28 C 0.8405(2) -0.07473(19) 0.20896(15) 0.0474(7) Uani 1 1 d . . .
H28A H 0.8212 -0.0274 0.1724 0.057 Uiso 1 1 calc R . .
C29 C 0.9537(3) -0.0900(2) 0.2261(2) 0.0710(10) Uani 1 1 d . . .
H29A H 0.9664 -0.1000 0.1776 0.107 Uiso 1 1 calc R . .
H29B H 0.9747 -0.1378 0.2600 0.107 Uiso 1 1 calc R . .
H29C H 0.9914 -0.0417 0.2517 0.107 Uiso 1 1 calc R . .
C30 C 0.8190(3) -0.0491(3) 0.28399(19) 0.0818(12) Uani 1 1 d . . .
H30A H 0.7473 -0.0395 0.2719 0.123 Uiso 1 1 calc R . .
H30B H 0.8557 0.0013 0.3047 0.123 Uiso 1 1 calc R . .
H30C H 0.8406 -0.0929 0.3225 0.123 Uiso 1 1 calc R . .
C31 C 0.7111(4) -0.3662(3) 0.2287(4) 0.134(3) Uani 1 1 d . . .
C32 C 0.7940(2) -0.42395(18) 0.23827(19) 0.0548(8) Uani 1 1 d . . .
H32A H 0.7899 -0.4683 0.2731 0.082 Uiso 1 1 calc R . .
H32B H 0.8577 -0.3951 0.2602 0.082 Uiso 1 1 calc R . .
H32C H 0.7895 -0.4470 0.1879 0.082 Uiso 1 1 calc R . .
C33 C 0.6354(3) -0.3724(2) 0.2592(3) 0.0896(14) Uani 1 1 d . . .
H33A H 0.6486 -0.4185 0.2954 0.134 Uiso 1 1 calc R . .
H33B H 0.5721 -0.3816 0.2174 0.134 Uiso 1 1 calc R . .
H33C H 0.6312 -0.3216 0.2864 0.134 Uiso 1 1 calc R . .
C34 C 0.63580(19) -0.23467(16) -0.04003(18) 0.0435(7) Uani 1 1 d . . .
H34A H 0.6363 -0.1789 -0.0627 0.052 Uiso 1 1 calc R . .
C35 C 0.5254(2) -0.2660(2) -0.0687(2) 0.0699(11) Uani 1 1 d . . .
H35A H 0.4852 -0.2322 -0.0460 0.105 Uiso 1 1 calc R . .
H35B H 0.5236 -0.3232 -0.0529 0.105 Uiso 1 1 calc R . .
H35C H 0.4983 -0.2622 -0.1251 0.105 Uiso 1 1 calc R . .
C36 C 0.7009(2) -0.29216(19) -0.0723(2) 0.0541(8) Uani 1 1 d . . .
H36A H 0.6709 -0.2961 -0.1286 0.081 Uiso 1 1 calc R . .
H36B H 0.7041 -0.3468 -0.0495 0.081 Uiso 1 1 calc R . .
H36C H 0.7684 -0.2696 -0.0591 0.081 Uiso 1 1 calc R . .
C41 C 0.0414(2) 0.1921(2) 0.37739(18) 0.0545(8) Uani 1 1 d . . .
H41A H 0.0695 0.2108 0.3401 0.065 Uiso 1 1 calc R . .
C42 C -0.0436(2) 0.2308(2) 0.38452(18) 0.0512(7) Uani 1 1 d . . .
H42A H -0.0730 0.2757 0.3519 0.061 Uiso 1 1 calc R . .
C43 C -0.0846(3) 0.2035(2) 0.4393(2) 0.0653(9) Uani 1 1 d . . .
H43A H -0.1427 0.2290 0.4436 0.078 Uiso 1 1 calc R . .
C44 C -0.0401(3) 0.1384(2) 0.4881(2) 0.0765(11) Uani 1 1 d . . .
H44A H -0.0674 0.1206 0.5262 0.092 Uiso 1 1 calc R . .
C45 C 0.0444(3) 0.0993(2) 0.4813(2) 0.0659(9) Uani 1 1 d . . .
H45A H 0.0742 0.0550 0.5144 0.079 Uiso 1 1 calc R . .
C46 C 0.0843(2) 0.1263(2) 0.4253(2) 0.0598(9) Uani 1 1 d . . .
H46A H 0.1410 0.0995 0.4198 0.072 Uiso 1 1 calc R . .
H1 H 0.497(2) 0.113(2) -0.0354(18) 0.057(10) Uiso 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
Si1 F2 1.5939(16) . ?
Si1 N1 1.707(2) . ?
Si1 N1 1.709(2) 3_655 ?
Si1 C1 1.870(2) . ?
Si1 Si1 2.4911(13) 3_655 ?
N1 Si1 1.709(2) 3_655 ?
C1 C6 1.412(3) . ?
C1 C2 1.415(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.505(3) . ?
C3 C4 1.387(3) . ?
C4 C5 1.379(3) . ?
C5 C6 1.393(3) . ?
C6 C22 1.505(3) . ?
C7 C8 1.403(3) . ?
C7 C12 1.407(3) . ?
C8 C9 1.401(3) . ?
C8 C13 1.516(3) . ?
C9 C10 1.379(3) . ?
C10 C11 1.395(3) . ?
C10 C16 1.526(3) . ?
C11 C12 1.390(3) . ?
C12 C19 1.518(3) . ?
C13 C15 1.525(4) . ?
C13 C14 1.529(4) . ?
C16 C17 1.521(4) . ?
C16 C18 1.526(4) . ?
C19 C20 1.527(4) . ?
C19 C21 1.532(4) . ?
C22 C23 1.408(3) . ?
C22 C27 1.412(3) . ?
C23 C24 1.396(4) . ?
C23 C28 1.525(4) . ?
C24 C25 1.376(5) . ?
C25 C26 1.384(5) . ?
C25 C31 1.517(4) . ?
C26 C27 1.399(4) . ?
C27 C34 1.519(4) . ?
C28 C29 1.521(4) . ?
C28 C30 1.530(4) . ?
C31 C33 1.342(5) . ?
C31 C32 1.442(4) . ?
C34 C36 1.532(4) . ?
C34 C35 1.533(4) . ?
C41 C46 1.365(5) . ?
C41 C42 1.378(4) . ?
C42 C43 1.363(4) . ?
C43 C44 1.368(5) . ?
C44 C45 1.371(5) . ?
C45 C46 1.372(5) . ?
