#------------------------------------------------------------------------------
#$Date: 2016-03-26 01:30:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180104 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/02/7100265.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_7100265
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/b509310d
_journal_year                    2005
_chemical_formula_moiety         'C48 H84 N4 Na2 O4 Si2'
_chemical_formula_sum            'C48 H84 N4 Na2 O4 Si2'
_chemical_formula_weight         883.35
_chemical_name_common            ((Na(thf)2(Si(NCH2tBu)2C6H4))2)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.723(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   14.5047(4)
_cell_length_b                   12.1298(4)
_cell_length_c                   16.0628(4)
_cell_measurement_temperature    223(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     2785.48(14)
_diffrn_ambient_temperature      223(2)
_exptl_crystal_density_diffrn    1.053
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7100265
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Na Na -0.01791(11) -0.08793(13) -0.20362(9) 0.0732(5) Uani 1 1 d . . .
Si Si 0.05652(7) 0.03069(8) -0.04517(6) 0.0590(4) Uani 1 1 d . . .
O1 O 0.0843(3) -0.2055(4) -0.2547(3) 0.1331(15) Uani 1 1 d . . .
O2 O -0.0674(3) 0.0142(3) -0.3270(2) 0.1090(12) Uani 1 1 d . . .
N1 N 0.16498(19) 0.0224(2) 0.03302(18) 0.0584(7) Uani 1 1 d . . .
N2 N 0.0610(2) 0.1783(2) -0.01991(18) 0.0613(8) Uani 1 1 d . . .
C1 C 0.1663(2) 0.1046(3) 0.0928(2) 0.0580(9) Uani 1 1 d . . .
C2 C 0.1054(3) 0.1949(3) 0.0619(2) 0.0596(9) Uani 1 1 d . . .
C3 C 0.0972(3) 0.2837(3) 0.1157(2) 0.0701(10) Uani 1 1 d . . .
H3 H 0.0581 0.3433 0.0962 0.084 Uiso 1 1 calc R . .
C4 C 0.1464(3) 0.2844(4) 0.1979(3) 0.0795(11) Uani 1 1 d . . .
H4 H 0.14 0.3443 0.2335 0.095 Uiso 1 1 calc R . .
C5 C 0.2041(3) 0.1983(4) 0.2273(2) 0.0766(11) Uani 1 1 d . . .
H5 H 0.2366 0.1996 0.2831 0.092 Uiso 1 1 calc R . .
C6 C 0.2150(3) 0.1085(3) 0.1749(2) 0.0686(10) Uani 1 1 d . . .
H6 H 0.2555 0.0505 0.1955 0.082 Uiso 1 1 calc R . .
C7 C 0.2165(3) -0.0792(3) 0.0521(2) 0.0645(9) Uani 1 1 d . . .
H7A H 0.1775 -0.1404 0.0265 0.077 Uiso 1 1 calc R . .
H7B H 0.227 -0.0902 0.1134 0.077 Uiso 1 1 calc R . .
C8 C 0.3112(3) -0.0856(4) 0.0220(3) 0.0821(12) Uani 1 1 d . . .
C9 C 0.2953(4) -0.0712(6) -0.0745(4) 0.121(2) Uani 1 1 d . . .
H9A H 0.2662 -0.0003 -0.0894 0.182 Uiso 1 1 calc R . .
H9B H 0.2547 -0.1296 -0.1008 0.182 Uiso 1 1 calc R . .
H9C H 0.3549 -0.0748 -0.0942 0.182 Uiso 1 1 calc R . .
C10 C 0.3769(3) 0.0018(6) 0.0656(4) 0.1134(18) Uani 1 1 d . . .
H10A H 0.3867 -0.01 0.1262 0.17 Uiso 1 1 calc R . .
H10B H 0.3498 0.0742 0.0527 0.17 Uiso 1 1 calc R . .
H10C H 0.4364 -0.0027 0.0458 0.17 Uiso 1 1 calc R . .
C11 C 0.3511(4) -0.2021(5) 0.0438(4) 0.125(2) Uani 1 1 d . . .
H11A H 0.3082 -0.2568 0.0153 0.188 Uiso 1 1 calc R . .
H11B H 0.3591 -0.2135 0.1043 0.188 Uiso 1 1 calc R . .
H11C H 0.4111 -0.2092 0.0253 0.188 Uiso 1 1 calc R . .
C12 C -0.0057(3) 0.2570(3) -0.0628(2) 0.0657(10) Uani 1 1 d . . .
H12A H -0.0311 0.2999 -0.0201 0.079 Uiso 1 1 calc R . .
H12B H -0.0578 0.2163 -0.0959 0.079 Uiso 1 1 calc R . .
C13 C 0.0337(3) 0.3383(4) -0.1224(3) 0.0811(12) Uani 1 1 d . . .
C14 C 0.1076(4) 0.4117(5) -0.0727(4) 0.128(3) Uani 1 1 d . . .
H14A H 0.0806 0.4525 -0.0308 0.193 Uiso 1 1 calc R . .
H14B H 0.1306 0.463 -0.1108 0.193 Uiso 1 1 calc R . .
H14C H 0.1589 0.3668 -0.0447 0.193 Uiso 1 1 calc R . .
C15 C -0.0469(4) 0.4101(4) -0.1652(4) 0.113(2) Uani 1 1 d . . .
H15A H -0.0236 0.4635 -0.2015 0.17 Uiso 1 1 calc R . .
H15B H -0.0747 0.4484 -0.1226 0.17 Uiso 1 1 calc R . .
H15C H -0.0937 0.364 -0.1988 0.17 Uiso 1 1 calc R . .
C16 C 0.0752(5) 0.2720(6) -0.1882(4) 0.132(2) Uani 1 1 d . . .
H16A H 0.0968 0.322 -0.2279 0.198 Uiso 1 1 calc R . .
H16B H 0.0277 0.2235 -0.2183 0.198 Uiso 1 1 calc R . .
H16C H 0.1274 0.2283 -0.1602 0.198 Uiso 1 1 calc R . .
C17 C 0.1216(9) -0.1943(9) -0.3211(6) 0.209(5) Uani 1 1 d D A 1
H17A H 0.1764 -0.1459 -0.3096 0.251 Uiso 1 1 calc R A 1
H17B H 0.0766 -0.1622 -0.3671 0.251 Uiso 1 1 calc R A 1
C18 C 0.1489(10) -0.3037(9) -0.3439(8) 0.232(6) Uani 1 1 d D A 1
H18A H 0.2042 -0.3004 -0.3715 0.278 Uiso 1 1 calc R A 1
H18B H 0.0979 -0.3398 -0.382 0.278 Uiso 1 1 calc R A 1
C19 C 0.1698(11) -0.3625(9) -0.2634(8) 0.238(7) Uani 1 1 d D A 1
H19A H 0.1536 -0.4409 -0.2701 0.286 Uiso 1 1 calc R A 1
H19B H 0.2359 -0.3554 -0.2381 0.286 Uiso 1 1 calc R A 1
C20 C 0.1135(8) -0.3093(7) -0.2167(9) 0.223(6) Uani 1 1 d D A 1
H20A H 0.1475 -0.2973 -0.1593 0.267 Uiso 1 1 calc R A 1
H20B H 0.0586 -0.3548 -0.213 0.267 Uiso 1 1 calc R A 1
C21 C -0.1503(8) 0.0779(14) -0.3345(12) 0.131(7) Uani 0.58(2) 1 d PD A 1
H21A H -0.1539 0.1152 -0.281 0.157 Uiso 0.58(2) 1 calc PR A 1
H21B H -0.2055 0.0306 -0.3491 0.157 Uiso 0.58(2) 1 calc PR A 1
C22 C -0.1468(8) 0.1573(11) -0.3999(12) 0.112(5) Uani 0.58(2) 1 d PD A 1
H22A H -0.1891 0.1355 -0.4515 0.135 Uiso 0.58(2) 1 calc PR A 1
H22B H -0.1662 0.2298 -0.3823 0.135 Uiso 0.58(2) 1 calc PR A 1
C23 C -0.0548(8) 0.1621(9) -0.4153(8) 0.206(5) Uani 0.58(2) 1 d PD A 1
H23A H -0.0241 0.2295 -0.3909 0.248 Uiso 0.58(2) 1 calc PR A 1
H23B H -0.0541 0.1622 -0.4762 0.248 Uiso 0.58(2) 1 calc PR A 1
C24 C -0.0061(8) 0.0651(10) -0.3761(7) 0.209(5) Uani 0.58(2) 1 d PD A 1
H24A H 0.0084 0.0141 -0.4194 0.25 Uiso 0.58(2) 1 calc PR A 1
H24B H 0.0525 0.0866 -0.34 0.25 Uiso 0.58(2) 1 calc PR A 1
C21A C -0.131(3) 0.007(3) -0.396(2) 0.24(2) Uani 0.42(2) 1 d PD A 2
H21C H -0.1922 -0.0068 -0.3805 0.285 Uiso 0.42(2) 1 calc PR A 2
H21D H -0.1158 -0.0553 -0.4302 0.285 Uiso 0.42(2) 1 calc PR A 2
C22A C -0.1364(17) 0.105(2) -0.4466(15) 0.165(13) Uani 0.42(2) 1 d PD A 2
H22C H -0.139 0.0864 -0.5063 0.198 Uiso 0.42(2) 1 calc PR A 2
H22D H -0.1918 0.1481 -0.4404 0.198 Uiso 0.42(2) 1 calc PR A 2
C23A C -0.0548(8) 0.1621(9) -0.4153(8) 0.206(5) Uani 0.42(2) 1 d P A 2
H23C H -0.0641 0.219 -0.3742 0.248 Uiso 0.42(2) 1 calc PR A 2
H23D H -0.0246 0.1937 -0.46 0.248 Uiso 0.42(2) 1 calc PR A 2
C24A C -0.0061(8) 0.0651(10) -0.3761(7) 0.209(5) Uani 0.42(2) 1 d P A 2
H24C H 0.0084 0.0141 -0.4194 0.25 Uiso 0.42(2) 1 calc PR A 2
H24D H 0.0525 0.0866 -0.34 0.25 Uiso 0.42(2) 1 calc PR A 2
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
Na O1 2.306(4) . ?
Na O2 2.345(4) . ?
Na Si 2.9641(18) . ?
Na C5 2.980(5) 3 ?
Na C6 2.982(4) 3 ?
Na C1 3.023(4) 3 ?
Na C4 3.036(5) 3 ?
Na C2 3.074(4) 3 ?
Na C3 3.082(4) 3 ?
Si N2 1.834(3) . ?
Si N1 1.843(3) . ?
Si Si 2.480(2) 3 ?
O1 C17 1.282(9) . ?
O1 C20 1.431(9) . ?
O2 C21A 1.323(18) . ?
O2 C21 1.419(10) . ?
O2 C24 1.424(10) . ?
N1 C1 1.382(4) . ?
N1 C7 1.448(4) . ?
N2 C2 1.377(4) . ?
N2 C12 1.449(4) . ?
C1 C6 1.387(5) . ?
C1 C2 1.441(5) . ?
C2 C3 1.399(5) . ?
C3 C4 1.390(6) . ?
C4 C5 1.370(6) . ?
C5 C6 1.403(6) . ?
C7 C8 1.533(6) . ?
C8 C10 1.516(8) . ?
C8 C9 1.538(7) . ?
C8 C11 1.545(7) . ?
C12 C13 1.550(5) . ?
C13 C14 1.513(7) . ?
C13 C15 1.526(6) . ?
C13 C16 1.530(8) . ?
C17 C18 1.450(10) . ?
C18 C19 1.463(11) . ?
C19 C20 1.362(10) . ?
C21 C22 1.432(11) . ?
C22 C23 1.399(11) . ?
C23 C24 1.459(10) . ?
C21A C22A 1.424(14) . ?
