#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/08/4060813.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_4060813
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0108200
_journal_year                    2002
_chemical_formula_sum            'C40 H58 Cl2 Mg N2 O2 Si2'
_chemical_formula_weight         750.31
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5471(2)
_cell_length_b                   14.8484(3)
_cell_length_c                   24.8848(6)
_cell_measurement_temperature    150
_cell_volume                     4266.6(3)
_diffrn_ambient_temperature      150
_exptl_crystal_density_diffrn    1.17
_reflns_Friedel_coverage         0.8692
_cod_original_sg_symbol_H-M      'p 21 21 21'
_cod_original_formula_sum        'C40 H58 Cl2 Mg1 N2 O2 Si2'
_cod_database_code               4060813
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
Cl(1) -0.10851(5) 0.06654(3) 0.68745(2) 0.02480(14) Uani ?
Cl(2) 0.09567(5) 0.21281(3) 0.76867(2) 0.02260(14) Uani ?
Si(1) 0.22565(6) -0.06063(4) 0.81615(3) 0.02313(17) Uani ?
Si(2) -0.43427(6) 0.18901(4) 0.81194(3) 0.02373(17) Uani ?
Mg -0.05937(7) 0.10678(5) 0.77579(3) 0.01970(18) Uani ?
O(1) -0.02612(13) -0.00364(9) 0.81757(6) 0.0194(4) Uani ?
O(2) -0.17680(14) 0.15829(10) 0.82039(6) 0.0217(4) Uani ?
N(1) 0.15285(19) 0.34717(15) 0.66520(9) 0.0256(6) Uani ?
N(2) -0.0632(3) -0.13377(15) 0.64597(10) 0.0417(8) Uani ?
C(1) 0.3944(3) 0.0570(2) 0.55662(14) 0.0533(9) Uani ?
C(2) 0.3569(3) 0.1087(2) 0.51430(15) 0.0580(12) Uani ?
C(3) 0.4573(3) 0.0962(2) 0.59744(13) 0.0504(9) Uani ?
C(4) 0.4826(3) 0.1863(2) 0.59519(13) 0.0480(9) Uani ?
C(6) 0.3815(4) 0.1991(2) 0.51286(14) 0.0589(12) Uani ?
C(7) 0.0260(2) 0.02633(13) 0.86286(9) 0.0175(6) Uani ?
C(8) -0.0364(2) 0.07178(14) 0.90250(9) 0.0175(6) Uani ?
C(9) 0.0268(2) 0.11653(14) 0.94439(9) 0.0184(6) Uani ?
C(10) -0.0286(2) 0.17221(15) 0.98303(10) 0.0231(6) Uani ?
C(11) 0.0343(2) 0.21760(16) 1.02120(10) 0.0257(7) Uani ?
C(12) 0.1555(2) 0.21098(16) 1.02293(10) 0.0260(7) Uani ?
C(13) 0.2116(2) 0.15712(15) 0.98683(9) 0.0232(6) Uani ?
C(14) 0.1495(2) 0.10876(15) 0.94692(9) 0.0193(6) Uani ?
C(15) 0.2065(2) 0.05306(14) 0.90890(9) 0.0205(6) Uani ?
C(16) 0.1487(2) 0.01190(14) 0.86726(9) 0.0193(6) Uani ?
C(17) -0.2284(2) 0.11723(13) 0.86140(9) 0.0177(6) Uani ?
C(18) -0.1660(2) 0.07309(14) 0.90194(9) 0.0186(6) Uani ?
C(19) -0.2282(2) 0.02782(14) 0.94412(9) 0.0179(6) Uani ?
C(20) -0.1731(2) -0.02201(16) 0.98547(10) 0.0242(7) Uani ?
C(21) -0.2354(2) -0.06559(16) 1.02484(10) 0.0272(7) Uani ?
C(22) -0.3564(2) -0.06216(16) 1.02541(10) 0.0282(7) Uani ?
C(23) -0.4130(2) -0.01615(15) 0.98603(10) 0.0251(7) Uani ?
C(24) -0.3518(2) 0.02974(15) 0.94490(10) 0.0210(6) Uani ?
C(25) -0.4105(2) 0.07829(14) 0.90417(9) 0.0212(6) Uani ?
C(26) -0.3539(2) 0.12116(14) 0.86310(9) 0.0191(6) Uani ?
C(27) -0.4158(3) 0.14680(19) 0.74195(11) 0.0417(9) Uani ?
C(28) -0.3914(2) 0.30972(15) 0.81792(12) 0.0357(7) Uani ?
C(29) -0.5918(2) 0.18111(16) 0.82783(11) 0.0327(7) Uani ?
C(30) 0.2336(3) -0.00222(17) 0.74984(10) 0.0348(8) Uani ?
C(31) 0.3747(2) -0.08542(16) 0.84152(12) 0.0331(8) Uani ?
C(32) 0.1316(3) 0.20775(18) 0.61022(13) 0.0473(9) Uani ?
C(33) 0.1555(2) -0.17306(16) 0.80792(14) 0.0406(8) Uani ?
C(34) 0.1163(3) 0.30843(17) 0.61245(11) 0.0351(8) Uani ?
C(35) 0.2791(2) 0.36396(17) 0.67031(11) 0.0309(7) Uani ?
C(36) 0.4448(3) 0.2375(2) 0.55324(13) 0.0536(11) Uani ?
C(37) 0.3080(2) 0.40037(19) 0.72473(13) 0.0386(8) Uani ?
C(38) 0.1170(3) -0.0714(2) 0.60471(15) 0.0637(12) Uani ?
C(39) 0.0654(3) -0.1473(2) 0.63569(14) 0.0569(12) Uani ?
C(40) -0.1410(4) -0.1460(2) 0.59967(13) 0.0567(11) Uani ?
C(41) -0.2638(4) -0.1196(2) 0.61284(15) 0.0707(12) Uani ?
H(1) 0.3774 -0.0041 0.5577 0.0640 Uiso calc
H(2) 0.3148 0.0824 0.4866 0.0690 Uiso calc
H(3) 0.4824 0.0617 0.6264 0.0600 Uiso calc
H(4) 0.5259 0.2127 0.6225 0.0580 Uiso calc
H(6) 0.3551 0.2342 0.4844 0.0710 Uiso calc
H(10) -0.1088 0.1780 0.9825 0.0280 Uiso calc
H(11) 0.128(2) 0.3090(16) 0.6901(11) 0.022(7) Uiso ?
H(12) 0.117(3) 0.398(2) 0.6745(12) 0.050(9) Uiso ?
H(13) 0.2918 0.1520 0.9884 0.0280 Uiso calc
H(15) 0.2859 0.0440 0.9123 0.0250 Uiso calc
H(20) -0.0927 -0.0254 0.9860 0.0290 Uiso calc
H(21) -0.074(3) -0.074(2) 0.6605(12) 0.049(8) Uiso ?
H(22) -0.090(3) -0.183(2) 0.6728(13) 0.056(9) Uiso ?
H(23) -0.4935 -0.0148 0.9861 0.0300 Uiso calc
H(25) -0.4909 0.0812 0.9054 0.0250 Uiso calc
H(36) 0.4621 0.2986 0.5521 0.0640 Uiso calc
H(111) -0.0040 0.2532 1.0463 0.0310 Uiso calc
H(121) 0.1974 0.2431 1.0485 0.0310 Uiso calc
H(211) -0.1965 -0.0977 1.0514 0.0330 Uiso calc
H(221) -0.3978 -0.0910 1.0524 0.0340 Uiso calc
H(27A) -0.3348 0.1432 0.7336 0.0630 Uiso calc
H(27B) -0.4531 0.1873 0.7174 0.0630 Uiso calc
H(27C) -0.4501 0.0881 0.7389 0.0630 Uiso calc
H(28A) -0.4082 0.3308 0.8535 0.0540 Uiso calc
H(28B) -0.4340 0.3449 0.7923 0.0540 Uiso calc
H(28C) -0.3100 0.3156 0.8110 0.0540 Uiso calc
H(29A) -0.6158 0.1193 0.8263 0.0490 Uiso calc
H(29B) -0.6351 0.2156 0.8021 0.0490 Uiso calc
H(29C) -0.6055 0.2044 0.8632 0.0490 Uiso calc
H(30A) 0.2593 0.0586 0.7551 0.0520 Uiso calc
H(30B) 0.1584 -0.0019 0.7334 0.0520 Uiso calc
H(30C) 0.2873 -0.0333 0.7269 0.0520 Uiso calc
H(31A) 0.3699 -0.1099 0.8771 0.0500 Uiso calc
H(31B) 0.4192 -0.0308 0.8423 0.0500 Uiso calc
H(31C) 0.4115 -0.1282 0.8182 0.0500 Uiso calc
H(32A) 0.2109 0.1928 0.6176 0.0710 Uiso calc
H(32B) 0.1111 0.1864 0.5751 0.0710 Uiso calc
H(32C) 0.0824 0.1799 0.6365 0.0710 Uiso calc
H(33A) 0.2019 -0.2098 0.7846 0.0610 Uiso calc
H(33B) 0.0799 -0.1655 0.7926 0.0610 Uiso calc
H(33C) 0.1488 -0.2017 0.8424 0.0610 Uiso calc
H(34A) 0.1615 0.3359 0.5840 0.0420 Uiso calc
H(34B) 0.0355 0.3230 0.6062 0.0420 Uiso calc
H(35A) 0.3033 0.4067 0.6430 0.0370 Uiso calc
H(35B) 0.3209 0.3082 0.6645 0.0370 Uiso calc
H(37A) 0.2646 0.4545 0.7310 0.0580 Uiso calc
H(37B) 0.3894 0.4135 0.7265 0.0580 Uiso calc
H(37C) 0.2887 0.3565 0.7516 0.0580 Uiso calc
H(38A) 0.0796 -0.0669 0.5704 0.0960 Uiso calc
H(38B) 0.1982 -0.0822 0.5996 0.0960 Uiso calc
H(38C) 0.1064 -0.0162 0.6242 0.0960 Uiso calc
H(39A) 0.1053 -0.1529 0.6698 0.0680 Uiso calc
H(39B) 0.0766 -0.2029 0.6159 0.0680 Uiso calc
H(40A) -0.1394 -0.2086 0.5885 0.0680 Uiso calc
H(40B) -0.1135 -0.1097 0.5699 0.0680 Uiso calc
H(41A) -0.2907 -0.1544 0.6429 0.1060 Uiso calc
H(41B) -0.3125 -0.1309 0.5823 0.1060 Uiso calc
H(41C) -0.2665 -0.0567 0.6217 0.1060 Uiso calc
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cl(1) Mg 2.3477(10) yes
Cl(2) Mg 2.3906(9) yes
Si(1) C(33) 1.867(3) yes
Si(1) C(30) 1.867(3) yes
Si(1) C(31) 1.870(3) yes
Si(1) C(16) 1.888(2) yes
Si(2) C(27) 1.863(3) yes
Si(2) C(29) 1.865(3) yes
Si(2) C(28) 1.865(2) yes
Si(2) C(26) 1.870(2) yes
Mg O(2) 1.9119(18) yes
Mg O(1) 1.9790(16) yes
Mg C(7) 2.663(2) yes
O(1) C(7) 1.353(3) yes
O(2) C(17) 1.330(3) yes
N(1) H(11) 0.89(3) yes
N(1) H(12) 0.90(3) yes
N(1) C(35) 1.484(3) yes
N(1) C(34) 1.494(3) yes
H(21) N(2) 0.97(3) yes
H(22) N(2) 1.04(3) yes
N(2) C(40) 1.472(4) yes
N(2) C(39) 1.521(4) yes
C(1) C(2) 1.373(5) yes
C(1) C(3) 1.378(5) yes
C(2) C(6) 1.372(5) yes
C(3) C(4) 1.370(4) yes
C(4) C(36) 1.363(4) yes
C(6) C(36) 1.367(5) yes
C(7) C(8) 1.395(3) yes
C(7) C(16) 1.437(3) yes
C(8) C(9) 1.435(3) yes
C(8) C(18) 1.497(3) yes
C(9) C(10) 1.420(3) yes
C(9) C(14) 1.424(3) yes
C(10) C(11) 1.372(3) yes
C(11) C(12) 1.404(3) yes
C(12) C(13) 1.366(3) yes
C(13) C(14) 1.420(3) yes
C(14) C(15) 1.418(3) yes
C(15) C(16) 1.376(3) yes
C(17) C(18) 1.403(3) yes
C(17) C(26) 1.451(3) yes
C(18) C(19) 1.439(3) yes
C(19) C(20) 1.418(3) yes
C(19) C(24) 1.428(3) yes
C(20) C(21) 1.377(3) yes
C(21) C(22) 1.398(4) yes
C(22) C(23) 1.362(3) yes
C(23) C(24) 1.418(3) yes
C(24) C(25) 1.416(3) yes
C(25) C(26) 1.370(3) yes
C(32) C(34) 1.506(4) yes
C(35) C(37) 1.496(4) yes
C(38) C(39) 1.489(5) yes
C(40) C(41) 1.507(5) yes
H(11) Cl(2) 2.45(3) no
H(11) N(1) 0.89(3) no
H(12) O(1) 1.81(3) no
H(12) N(1) 0.89(3) no
H(21) Cl(1) 2.23(3) no
H(21) N(2) 0.97(3) no
H(22) Cl(2) 2.13(3) no
H(22) N(2) 1.04(3) no
