#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/31/4063152.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_4063152
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0499299
_journal_year                    2004
_chemical_formula_moiety         'C40 H30 N2 O4 Si3'
_chemical_formula_sum            'C52 H66 N8 O6 Si4'
_chemical_formula_weight         1011.49
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 112.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.5541(17)
_cell_length_b                   34.531(7)
_cell_length_c                   9.798(2)
_cell_measurement_temperature    150(2)
_cell_volume                     2673.2(9)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.257
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4063152
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 1.3495(3) 0.08699(7) 0.4086(3) 0.0204(6) Uani 1 1 d . . .
Si2 Si 1.6258(3) 0.14866(9) 0.4996(3) 0.0268(7) Uani 1 1 d . . .
Si3 Si 1.2273(3) 0.37606(7) 0.6248(3) 0.0204(6) Uani 1 1 d . . .
Si4 Si 0.9283(4) 0.32036(10) 0.5352(3) 0.0315(7) Uani 1 1 d . . .
O1 O 1.3398(9) 0.0977(2) 0.2449(8) 0.0274(17) Uani 1 1 d . . .
O2 O 1.4402(10) 0.0454(2) 0.4560(9) 0.0328(18) Uani 1 1 d . . .
O3 O 1.1591(8) 0.0865(2) 0.4065(8) 0.0267(16) Uani 1 1 d . . .
O4 O 1.1524(10) 0.4194(2) 0.5883(9) 0.0340(18) Uani 1 1 d . . .
O5 O 1.4100(8) 0.3742(2) 0.6116(9) 0.0288(16) Uani 1 1 d . . .
O6 O 1.2454(9) 0.3639(2) 0.7919(8) 0.0253(16) Uani 1 1 d . . .
N1 N 1.4690(10) 0.1219(2) 0.5294(10) 0.0222(18) Uani 1 1 d . . .
N2 N 1.0965(10) 0.3426(2) 0.5051(10) 0.0236(18) Uani 1 1 d . . .
N3 N 0.5335(13) 0.4954(3) -0.2434(11) 0.036(2) Uani 1 1 d . . .
N4 N 0.4805(11) 0.4192(3) 0.4084(11) 0.035(2) Uani 1 1 d . . .
N5 N 0.9367(12) 0.5387(3) 0.4099(11) 0.031(2) Uani 1 1 d . . .
N6 N 1.0432(12) 0.4618(3) -0.2226(11) 0.034(2) Uani 1 1 d . . .
N7 N 0.4530(11) 0.2995(3) -0.0925(11) 0.037(2) Uani 1 1 d . . .
N8 N 1.1049(11) 0.1577(3) 0.1232(11) 0.033(2) Uani 1 1 d . . .
C1 C 1.4472(12) 0.1260(3) 0.6664(12) 0.025(2) Uani 1 1 d . . .
C2 C 1.5484(14) 0.1046(3) 0.7930(12) 0.030(2) Uani 1 1 d . . .
C3 C 1.5181(17) 0.1080(3) 0.9208(13) 0.040(3) Uani 1 1 d . . .
H3 H 1.5868 0.0937 1.0053 0.048 Uiso 1 1 calc R . .
C4 C 1.3913(18) 0.1315(4) 0.9312(15) 0.041(3) Uani 1 1 d . . .
H4 H 1.3711 0.1334 1.0198 0.050 Uiso 1 1 calc R . .
C5 C 1.2961(16) 0.1519(4) 0.8059(14) 0.038(3) Uani 1 1 d . . .
H5 H 1.2083 0.1682 0.8097 0.046 Uiso 1 1 calc R . .
C6 C 1.3211(14) 0.1501(3) 0.6780(13) 0.029(2) Uani 1 1 d . . .
C7 C 1.5389(15) 0.1852(4) 0.3500(14) 0.037(3) Uani 1 1 d . . .
H7A H 1.4571 0.2017 0.3706 0.056 Uiso 1 1 calc R . .
H7B H 1.4825 0.1720 0.2553 0.056 Uiso 1 1 calc R . .
H7C H 1.6313 0.2012 0.3455 0.056 Uiso 1 1 calc R . .
C8 C 1.7632(16) 0.1166(5) 0.4451(19) 0.058(4) Uani 1 1 d . . .
H8A H 1.7890 0.0933 0.5069 0.087 Uiso 1 1 calc R . .
H8B H 1.8685 0.1301 0.4580 0.087 Uiso 1 1 calc R . .
H8C H 1.7052 0.1092 0.3412 0.087 Uiso 1 1 calc R . .
C9 C 1.7477(19) 0.1767(5) 0.6727(15) 0.058(4) Uani 1 1 d . . .
H9A H 1.6685 0.1910 0.7044 0.088 Uiso 1 1 calc R . .
H9B H 1.8241 0.1950 0.6528 0.088 Uiso 1 1 calc R . .
H9C H 1.8139 0.1587 0.7509 0.088 Uiso 1 1 calc R . .
C21 C 1.6876(15) 0.0793(4) 0.7862(13) 0.038(3) Uani 1 1 d . . .
H21A H 1.7024 0.0840 0.6932 0.056 Uiso 1 1 calc R . .
H21B H 1.6582 0.0521 0.7914 0.056 Uiso 1 1 calc R . .
H21C H 1.7932 0.0853 0.8695 0.056 Uiso 1 1 calc R . .
C31 C 1.1151(12) 0.3363(3) 0.3654(12) 0.027(2) Uani 1 1 d . . .
C32 C 1.0251(13) 0.3586(4) 0.2434(12) 0.035(3) Uani 1 1 d . . .
C33 C 1.0490(14) 0.3530(4) 0.1131(13) 0.039(3) Uani 1 1 d . . .
H33 H 0.9871 0.3682 0.0286 0.047 Uiso 1 1 calc R . .
C34 C 1.1641(18) 0.3251(4) 0.1051(15) 0.048(4) Uani 1 1 d . . .
H34 H 1.1827 0.3217 0.0163 0.057 Uiso 1 1 calc R . .
C35 C 1.2480(16) 0.3032(4) 0.2247(14) 0.039(3) Uani 1 1 d . . .
H35 H 1.3227 0.2837 0.2178 0.047 Uiso 1 1 calc R . .
C36 C 1.2285(14) 0.3084(4) 0.3581(13) 0.034(3) Uani 1 1 d . . .
C41 C 0.4839(18) 0.5162(4) -0.1530(15) 0.046(3) Uani 1 1 d . . .
H41 H 0.4546 0.5425 -0.1778 0.055 Uiso 1 1 calc R . .
C42 C 0.4724(17) 0.5023(4) -0.0282(17) 0.045(3) Uani 1 1 d . . .
H42 H 0.4367 0.5189 0.0316 0.054 Uiso 1 1 calc R . .
C43 C 0.5124(13) 0.4639(3) 0.0133(12) 0.029(2) Uani 1 1 d . . .
C44 C 0.5606(14) 0.4422(4) -0.0843(12) 0.033(3) Uani 1 1 d . . .
H44 H 0.5888 0.4156 -0.0641 0.040 Uiso 1 1 calc R . .
C45 C 0.5677(15) 0.4587(4) -0.2091(13) 0.037(3) Uani 1 1 d . . .
H45 H 0.5988 0.4429 -0.2739 0.044 Uiso 1 1 calc R . .
C46 C 0.5269(17) 0.4556(4) 0.3971(15) 0.043(3) Uani 1 1 d . . .
H46 H 0.5530 0.4719 0.4812 0.051 Uiso 1 1 calc R . .
C47 C 0.5397(16) 0.4711(3) 0.2735(13) 0.033(3) Uani 1 1 d . . .
H47 H 0.5719 0.4975 0.2736 0.040 Uiso 1 1 calc R . .
C48 C 0.5057(12) 0.4486(3) 0.1472(11) 0.023(2) Uani 1 1 d . . .
C49 C 0.4617(12) 0.4099(3) 0.1611(13) 0.028(2) Uani 1 1 d . . .
H49 H 0.4404 0.3924 0.0813 0.034 Uiso 1 1 calc R . .
C50 C 0.4494(12) 0.3975(3) 0.2897(11) 0.025(2) Uani 1 1 d . . .
H50 H 0.4163 0.3714 0.2936 0.031 Uiso 1 1 calc R . .
C050 C 0.9987(17) 0.2801(4) 0.6719(15) 0.044(3) Uani 1 1 d . . .
H05A H 1.0725 0.2904 0.7683 0.066 Uiso 1 1 calc R . .
H05B H 1.0609 0.2609 0.6387 0.066 Uiso 1 1 calc R . .
H05C H 0.8996 0.2678 0.6805 0.066 Uiso 1 1 calc R . .
C51 C 0.8602(14) 0.5533(4) 0.2767(14) 0.036(3) Uani 1 1 d . . .
H51 H 0.7855 0.5744 0.2669 0.043 Uiso 1 1 calc R . .
C52 C 0.8782(14) 0.5408(3) 0.1501(13) 0.034(3) Uani 1 1 d . . .
H52 H 0.8186 0.5530 0.0578 0.041 Uiso 1 1 calc R . .
C53 C 0.9870(12) 0.5095(3) 0.1608(12) 0.023(2) Uani 1 1 d . . .
C053 C 0.7776(18) 0.2986(5) 0.3612(14) 0.053(4) Uani 1 1 d . . .
H05D H 0.7359 0.3187 0.2852 0.079 Uiso 1 1 calc R . .
H05E H 0.6820 0.2872 0.3788 0.079 Uiso 1 1 calc R . .
H05F H 0.8352 0.2784 0.3277 0.079 Uiso 1 1 calc R . .
C54 C 1.0720(15) 0.4943(4) 0.3002(14) 0.037(3) Uani 1 1 d . . .
H54 H 1.1498 0.4736 0.3133 0.045 Uiso 1 1 calc R . .
C55 C 1.0453(15) 0.5087(3) 0.4197(13) 0.033(2) Uani 1 1 d . . .
H55 H 1.1048 0.4973 0.5137 0.039 Uiso 1 1 calc R . .
C56 C 1.0820(14) 0.4417(3) -0.0995(13) 0.033(3) Uani 1 1 d . . .
H56 H 1.1225 0.4160 -0.0975 0.039 Uiso 1 1 calc R . .
C57 C 1.0668(13) 0.4559(3) 0.0266(12) 0.027(2) Uani 1 1 d . . .
H57 H 1.0963 0.4402 0.1122 0.032 Uiso 1 1 calc R . .
C58 C 1.0084(11) 0.4934(3) 0.0278(11) 0.022(2) Uani 1 1 d . . .
C59 C 0.9659(14) 0.5142(3) -0.1041(13) 0.033(3) Uani 1 1 d . . .
H59 H 0.9224 0.5397 -0.1112 0.040 Uiso 1 1 calc R . .
C60 C 0.9866(16) 0.4978(4) -0.2217(14) 0.040(3) Uani 1 1 d . . .
H60 H 0.9591 0.5129 -0.3089 0.048 Uiso 1 1 calc R . .
C060 C 0.8189(16) 0.3561(4) 0.6106(16) 0.047(3) Uani 1 1 d . . .
H06A H 0.7967 0.3799 0.5515 0.071 Uiso 1 1 calc R . .
H06B H 0.8910 0.3621 0.7133 0.071 Uiso 1 1 calc R . .
H06C H 0.7116 0.3452 0.6067 0.071 Uiso 1 1 calc R . .
C61 C 1.2135(15) 0.1745(4) 0.5456(16) 0.041(3) Uani 1 1 d . . .
H61A H 1.2816 0.1822 0.4894 0.062 Uiso 1 1 calc R . .
H61B H 1.1737 0.1977 0.5803 0.062 Uiso 1 1 calc R . .
H61C H 1.1160 0.1593 0.4820 0.062 Uiso 1 1 calc R . .
C62 C 0.4291(18) 0.2650(4) -0.055(2) 0.058(4) Uani 1 1 d . . .
H62 H 0.3208 0.2590 -0.0551 0.070 Uiso 1 1 calc R . .
C63 C 0.5509(15) 0.2355(4) -0.0152(19) 0.054(4) Uani 1 1 d . . .
H63 H 0.5229 0.2101 0.0056 0.065 Uiso 1 1 calc R . .
C64 C 0.7114(13) 0.2439(3) -0.0062(11) 0.027(2) Uani 1 1 d . . .
C65 C 0.7369(15) 0.2813(4) -0.044(2) 0.056(4) Uani 1 1 d . . .
H65 H 0.8446 0.2887 -0.0421 0.067 Uiso 1 1 calc R . .
C66 C 0.6077(16) 0.3076(4) -0.0837(19) 0.055(4) Uani 1 1 d . . .
H66 H 0.6303 0.3332 -0.1064 0.066 Uiso 1 1 calc R . .
C67 C 0.9581(14) 0.1520(3) 0.1379(15) 0.036(3) Uani 1 1 d . . .
H67 H 0.9414 0.1278 0.1763 0.043 Uiso 1 1 calc R . .
C68 C 0.8282(15) 0.1789(4) 0.1012(16) 0.043(3) Uani 1 1 d . . .
H68 H 0.7275 0.1733 0.1167 0.051 Uiso 1 1 calc R . .
C69 C 0.8479(12) 0.2147(3) 0.0405(11) 0.022(2) Uani 1 1 d . . .
C70 C 0.9998(13) 0.2204(3) 0.0247(12) 0.029(2) Uani 1 1 d . . .
H70 H 1.0196 0.2441 -0.0156 0.034 Uiso 1 1 calc R . .
C71 C 1.1209(14) 0.1927(4) 0.0661(13) 0.034(3) Uani 1 1 d . . .
H71 H 1.2240 0.1980 0.0545 0.040 Uiso 1 1 calc R . .
C321 C 0.9017(15) 0.3887(4) 0.2495(14) 0.042(3) Uani 1 1 d . . .
H32A H 0.8689 0.4051 0.1613 0.063 Uiso 1 1 calc R . .
H32B H 0.9544 0.4047 0.3380 0.063 Uiso 1 1 calc R . .
H32C H 0.8010 0.3760 0.2532 0.063 Uiso 1 1 calc R . .
C361 C 1.3294(17) 0.2837(3) 0.4882(15) 0.040(3) Uani 1 1 d . . .
H36A H 1.4037 0.2665 0.4608 0.059 Uiso 1 1 calc R . .
H36B H 1.2523 0.2682 0.5184 0.059 Uiso 1 1 calc R . .
H36C H 1.3979 0.3003 0.5704 0.059 Uiso 1 1 calc R . .
H1A H 1.27(2) 0.108(6) 0.21(2) 0.080 Uiso 1 1 d . . .
H2A H 1.455(18) 0.033(5) 0.379(16) 0.058 Uiso 1 1 d . . .
H3A H 1.12(2) 0.070(6) 0.44(2) 0.080 Uiso 1 1 d . . .
H4A H 1.18(2) 0.428(5) 0.722(19) 0.080 Uiso 1 1 d . . .
H5A H 1.42(2) 0.380(5) 0.52(2) 0.080 Uiso 1 1 d . . .
H6A H 1.30(2) 0.348(5) 0.85(2) 0.080 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 O2 1.613(7) . ?
Si1 O1 1.617(8) . ?
Si1 O3 1.621(7) . ?
Si1 N1 1.723(8) . ?
Si1 H1A 1.96(19) . ?
Si2 N1 1.743(8) . ?
Si2 C8 1.837(14) . ?
Si2 C7 1.859(13) . ?
Si2 C9 1.883(14) . ?
Si3 O4 1.613(7) . ?
Si3 O5 1.618(7) . ?
Si3 O6 1.639(8) . ?
Si3 N2 1.720(9) . ?
Si4 N2 1.752(8) . ?
Si4 C053 1.857(12) . ?
Si4 C050 1.864(14) . ?
Si4 C060 1.865(14) . ?
O1 H1A 0.66(18) . ?
O2 H2A 0.91(16) . ?
O3 H3A 0.79(19) . ?
O4 H4A 1.28(17) . ?
O5 H5A 0.92(18) . ?
O6 H6A 0.80(18) . ?
N1 C1 1.432(13) . ?
N2 C31 1.454(14) . ?
N3 C45 1.313(16) . ?
N3 C41 1.330(17) . ?
N4 C50 1.322(15) . ?
N4 C46 1.336(16) . ?
N5 C51 1.315(16) . ?
N5 C55 1.372(14) . ?
N6 C56 1.319(15) . ?
N6 C60 1.336(15) . ?
N7 C62 1.287(17) . ?
N7 C66 1.322(16) . ?
N8 C67 1.332(14) . ?
N8 C71 1.359(15) . ?
C1 C6 1.400(15) . ?
C1 C2 1.417(16) . ?
C2 C3 1.377(16) . ?
C2 C21 1.499(16) . ?
C3 C4 1.39(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.38(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.351(16) . ?
C5 H5 0.9500 . ?
C6 C61 1.525(18) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 C32 1.384(17) . ?
C31 C36 1.387(16) . ?
C32 C33 1.381(17) . ?
C32 C321 1.499(18) . ?
C33 C34 1.40(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.35(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.391(16) . ?
C35 H35 0.9500 . ?
C36 C361 1.502(17) . ?
C41 C42 1.351(18) . ?
C41 H41 0.9500 . ?
C42 C43 1.390(16) . ?
C42 H42 0.9500 . ?
C43 C44 1.397(16) . ?
C43 C48 1.435(15) . ?
C44 C45 1.371(16) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.367(17) . ?
C46 H46 0.9500 . ?
C47 C48 1.396(15) . ?
C47 H47 0.9500 . ?
C48 C49 1.407(15) . ?
C49 C50 1.372(15) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C050 H05A 0.9800 . ?
C050 H05B 0.9800 . ?
C050 H05C 0.9800 . ?
C51 C52 1.377(16) . ?
C51 H51 0.9500 . ?
C52 C53 1.404(14) . ?
C52 H52 0.9500 . ?
C53 C54 1.381(16) . ?
C53 C58 1.491(14) . ?
C053 H05D 0.9800 . ?
C053 H05E 0.9800 . ?
C053 H05F 0.9800 . ?
C54 C55 1.369(16) . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 C57 1.382(15) . ?
C56 H56 0.9500 . ?
C57 C58 1.390(14) . ?
C57 H57 0.9500 . ?
C58 C59 1.397(16) . ?
C59 C60 1.355(17) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C060 H06A 0.9800 . ?
C060 H06B 0.9800 . ?
C060 H06C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 C63 1.401(18) . ?
C62 H62 0.9500 . ?
C63 C64 1.373(16) . ?
C63 H63 0.9500 . ?
C64 C65 1.383(18) . ?
C64 C69 1.475(13) . ?
C65 C66 1.369(19) . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C67 C68 1.386(16) . ?
C67 H67 0.9500 . ?
C68 C69 1.411(17) . ?
C68 H68 0.9500 . ?
C69 C70 1.380(14) . ?
C70 C71 1.354(16) . ?
C70 H70 0.9500 . ?
C71 H71 0.9500 . ?
C321 H32A 0.9800 . ?
C321 H32B 0.9800 . ?
C321 H32C 0.9800 . ?
C361 H36A 0.9800 . ?
C361 H36B 0.9800 . ?
C361 H36C 0.9800 . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30659627
