#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/12/4061259.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_4061259
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0494216
_journal_year                    2004
_chemical_formula_sum            'C84 H74 N4 O3 Si'
_chemical_formula_weight         1215.56
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                99.195(17)
_cell_angle_beta                 91.799(16)
_cell_angle_gamma                100.804(18)
_cell_formula_units_Z            2
_cell_length_a                   13.004(11)
_cell_length_b                   14.475(12)
_cell_length_c                   18.847(16)
_cell_measurement_temperature    293(2)
_cell_volume                     3433(5)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.176
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_database_code               4061259
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 1.24395(13) 0.22693(10) 1.24864(9) 0.0631(5) Uani 1 1 d . . .
N1 N 0.9270(5) 0.2899(4) 0.9652(3) 0.0817(15) Uani 1 1 d . . .
N3 N 0.9215(4) 0.6712(4) 1.3149(3) 0.0819(15) Uani 1 1 d . . .
N5 N 1.2774(4) 0.6105(4) 1.6257(3) 0.0828(15) Uani 1 1 d . . .
N7 N 1.5549(5) 0.1637(4) 1.5325(3) 0.0927(17) Uani 1 1 d . . .
C1 C 1.1561(4) 0.3105(3) 1.2323(3) 0.0573(15) Uani 1 1 d . . .
C2 C 1.1610(4) 0.3765(4) 1.2922(3) 0.0558(14) Uani 1 1 d . . .
C3 C 1.2350(4) 0.3671(4) 1.3531(3) 0.0610(15) Uani 1 1 d . . .
C4 C 1.2874(4) 0.2953(4) 1.3402(3) 0.0579(15) Uani 1 1 d . . .
C5 C 1.0973(4) 0.3083(4) 1.1637(3) 0.0564(15) Uani 1 1 d . . .
C6 C 1.0410(4) 0.2209(4) 1.1268(3) 0.0745(18) Uani 1 1 d . . .
H6A H 1.0405 0.1659 1.1464 0.089 Uiso 1 1 calc R . .
C7 C 0.9868(5) 0.2151(4) 1.0624(4) 0.0790(18) Uani 1 1 d . . .
H7A H 0.9516 0.1560 1.0382 0.095 Uiso 1 1 calc R . .
C8 C 1.0957(4) 0.3867(4) 1.1311(3) 0.0706(17) Uani 1 1 d . . .
H8A H 1.1340 0.4455 1.1536 0.085 Uiso 1 1 calc R . .
C9 C 1.0409(5) 0.3825(4) 1.0676(4) 0.0739(17) Uani 1 1 d . . .
H9A H 1.0422 0.4376 1.0479 0.089 Uiso 1 1 calc R . .
C10 C 0.9837(5) 0.2969(4) 1.0327(4) 0.0692(16) Uani 1 1 d . . .
C11 C 0.9604(6) 0.3415(4) 0.9117(4) 0.092(2) Uani 1 1 d . . .
H11A H 1.0249 0.3829 0.9136 0.111 Uiso 1 1 calc R . .
C12 C 0.8882(9) 0.3242(6) 0.8571(4) 0.116(3) Uani 1 1 d . . .
H12A H 0.8924 0.3513 0.8155 0.140 Uiso 1 1 calc R . .
C13 C 0.8035(8) 0.2567(7) 0.8749(5) 0.101(2) Uani 1 1 d . . .
C14 C 0.7077(10) 0.2091(8) 0.8392(6) 0.135(4) Uani 1 1 d . . .
H14A H 0.6894 0.2194 0.7934 0.162 Uiso 1 1 calc R . .
C15 C 0.6428(9) 0.1486(9) 0.8719(7) 0.147(4) Uani 1 1 d . . .
H15A H 0.5782 0.1193 0.8483 0.177 Uiso 1 1 calc R . .
C16 C 0.6671(7) 0.1264(6) 0.9412(6) 0.125(3) Uani 1 1 d . . .
H16A H 0.6211 0.0820 0.9614 0.150 Uiso 1 1 calc R . .
C17 C 0.8273(7) 0.2354(5) 0.9428(4) 0.0824(19) Uani 1 1 d . . .
C18 C 1.1024(4) 0.4553(4) 1.3004(3) 0.0515(14) Uani 1 1 d . . .
C19 C 0.9956(5) 0.4349(4) 1.2821(3) 0.0631(16) Uani 1 1 d . . .
H19A H 0.9632 0.3717 1.2658 0.076 Uiso 1 1 calc R . .
C20 C 0.9345(4) 0.5051(4) 1.2870(3) 0.0684(16) Uani 1 1 d . . .
H20A H 0.8630 0.4891 1.2740 0.082 Uiso 1 1 calc R . .
C21 C 0.9823(5) 0.5985(4) 1.3115(3) 0.0710(17) Uani 1 1 d . . .
C22 C 1.0893(5) 0.6216(4) 1.3306(3) 0.0641(16) Uani 1 1 d . . .
H22A H 1.1221 0.6846 1.3470 0.077 Uiso 1 1 calc R . .
C23 C 1.1451(4) 0.5503(4) 1.3249(3) 0.0647(16) Uani 1 1 d . . .
H23A H 1.2165 0.5666 1.3384 0.078 Uiso 1 1 calc R . .
C24 C 0.8514(6) 0.6780(6) 1.2597(5) 0.115(3) Uani 1 1 d . . .
H24A H 0.8358 0.6346 1.2170 0.138 Uiso 1 1 calc R . .
C25 C 0.8103(6) 0.7544(7) 1.2764(6) 0.130(3) Uani 1 1 d . . .
H25A H 0.7635 0.7756 1.2474 0.156 Uiso 1 1 calc R . .
C26 C 0.8510(7) 0.7984(6) 1.3473(6) 0.101(3) Uani 1 1 d . . .
C27 C 0.8368(8) 0.8808(9) 1.3900(8) 0.151(5) Uani 1 1 d . . .
H27A H 0.7957 0.9204 1.3740 0.182 Uiso 1 1 calc R . .
C28 C 0.8844(10) 0.9007(8) 1.4549(8) 0.154(5) Uani 1 1 d . . .
H28A H 0.8706 0.9531 1.4858 0.184 Uiso 1 1 calc R . .
C29 C 0.9541(8) 0.8493(6) 1.4809(5) 0.141(4) Uani 1 1 d . . .
H29A H 0.9865 0.8679 1.5270 0.169 Uiso 1 1 calc R . .
C30 C 0.9206(5) 0.7460(5) 1.3709(5) 0.080(2) Uani 1 1 d . . .
C31 C 1.2435(5) 0.4326(4) 1.4231(3) 0.0571(15) Uani 1 1 d . . .
C32 C 1.1580(5) 0.4415(4) 1.4628(3) 0.0690(16) Uani 1 1 d . . .
H32A H 1.0923 0.4071 1.4444 0.083 Uiso 1 1 calc R . .
C33 C 1.1663(5) 0.5001(4) 1.5295(3) 0.0731(17) Uani 1 1 d . . .
H33A H 1.1077 0.5049 1.5558 0.088 Uiso 1 1 calc R . .
C34 C 1.2662(5) 0.5521(4) 1.5559(3) 0.0660(16) Uani 1 1 d . . .
C35 C 1.3527(5) 0.5448(4) 1.5171(3) 0.0732(18) Uani 1 1 d . . .
H35A H 1.4185 0.5794 1.5352 0.088 Uiso 1 1 calc R . .
C36 C 1.3411(4) 0.4859(4) 1.4513(3) 0.0635(16) Uani 1 1 d . . .
H36A H 1.3997 0.4815 1.4249 0.076 Uiso 1 1 calc R . .
C37 C 1.3456(5) 0.6015(6) 1.6803(5) 0.100(2) Uani 1 1 d . . .
H37A H 1.3895 0.5574 1.6776 0.120 Uiso 1 1 calc R . .
C38 C 1.3386(7) 0.6662(8) 1.7373(5) 0.119(3) Uani 1 1 d . . .
H38A H 1.3764 0.6747 1.7814 0.143 Uiso 1 1 calc R . .
C39 C 1.2650(8) 0.7194(7) 1.7203(5) 0.108(3) Uani 1 1 d . . .
C40 C 1.2224(8) 0.7961(8) 1.7563(6) 0.141(4) Uani 1 1 d . . .
H40A H 1.2470 0.8224 1.8034 0.169 Uiso 1 1 calc R . .
C41 C 1.1469(10) 0.8330(7) 1.7247(7) 0.154(5) Uani 1 1 d . . .
H41A H 1.1189 0.8822 1.7498 0.184 Uiso 1 1 calc R . .
C42 C 1.1140(7) 0.7949(6) 1.6550(6) 0.143(3) Uani 1 1 d . . .
H42A H 1.0626 0.8200 1.6333 0.171 Uiso 1 1 calc R . .
C43 C 1.2273(6) 0.6839(5) 1.6499(5) 0.084(2) Uani 1 1 d . . .
C44 C 1.3573(5) 0.2650(4) 1.3923(3) 0.0642(16) Uani 1 1 d . . .
C45 C 1.3318(5) 0.2599(4) 1.4633(3) 0.0712(17) Uani 1 1 d . . .
H45A H 1.2710 0.2788 1.4797 0.085 Uiso 1 1 calc R . .
C46 C 1.3956(6) 0.2275(4) 1.5090(4) 0.0863(19) Uani 1 1 d . . .
H46A H 1.3771 0.2249 1.5560 0.104 Uiso 1 1 calc R . .
C47 C 1.4863(6) 0.1986(4) 1.4873(4) 0.0781(18) Uani 1 1 d . . .
C48 C 1.5144(5) 0.2040(4) 1.4176(4) 0.0813(19) Uani 1 1 d . . .
H48A H 1.5758 0.1858 1.4017 0.098 Uiso 1 1 calc R . .
C49 C 1.4490(5) 0.2370(4) 1.3715(3) 0.0743(17) Uani 1 1 d . . .
H49A H 1.4682 0.2404 1.3247 0.089 Uiso 1 1 calc R . .
C50 C 1.6619(6) 0.1849(5) 1.5377(5) 0.113(3) Uani 1 1 d . . .
H50A H 1.7022 0.2230 1.5095 0.136 Uiso 1 1 calc R . .
C51 C 1.7019(7) 0.1440(6) 1.5887(6) 0.129(3) Uani 1 1 d . . .
H51A H 1.7724 0.1474 1.6011 0.155 Uiso 1 1 calc R . .
C52 C 1.6126(7) 0.0937(5) 1.6203(5) 0.104(3) Uani 1 1 d . . .
C53 C 1.6016(8) 0.0414(6) 1.6765(5) 0.121(3) Uani 1 1 d . . .
H53A H 1.6600 0.0337 1.7030 0.146 Uiso 1 1 calc R . .
C54 C 1.5022(9) 0.0016(5) 1.6916(5) 0.127(3) Uani 1 1 d . . .
H54A H 1.4943 -0.0328 1.7294 0.152 Uiso 1 1 calc R . .
C55 C 1.4137(7) 0.0102(5) 1.6534(5) 0.130(3) Uani 1 1 d . . .
H55A H 1.3478 -0.0183 1.6653 0.155 Uiso 1 1 calc R . .
C56 C 1.5211(7) 0.1057(5) 1.5849(4) 0.087(2) Uani 1 1 d . . .
C57 C 1.3433(4) 0.2244(4) 1.1800(3) 0.0694(17) Uani 1 1 d . . .
C58 C 1.3670(5) 0.2955(5) 1.1403(4) 0.097(2) Uani 1 1 d . . .
H58A H 1.3304 0.3453 1.1465 0.116 Uiso 1 1 calc R . .
C59 C 1.4438(6) 0.2962(6) 1.0907(4) 0.120(3) Uani 1 1 d . . .
H59A H 1.4589 0.3462 1.0649 0.144 Uiso 1 1 calc R . .
C60 C 1.4974(6) 0.2225(7) 1.0802(4) 0.106(2) Uani 1 1 d . . .
H60A H 1.5484 0.2226 1.0467 0.127 Uiso 1 1 calc R . .
C61 C 1.4768(6) 0.1494(5) 1.1181(4) 0.095(2) Uani 1 1 d . . .
H61A H 1.5124 0.0990 1.1107 0.114 Uiso 1 1 calc R . .
C62 C 1.4001(5) 0.1525(4) 1.1687(4) 0.0836(19) Uani 1 1 d . . .
H62A H 1.3870 0.1039 1.1959 0.100 Uiso 1 1 calc R . .
C63 C 1.1757(4) 0.1029(4) 1.2525(4) 0.0626(16) Uani 1 1 d . . .
C64 C 1.0983(5) -0.0580(4) 1.1953(4) 0.095(2) Uani 1 1 d . . .
H64A H 1.0843 -0.1033 1.1535 0.114 Uiso 1 1 calc R . .
C65 C 1.1533(4) 0.0326(5) 1.1932(4) 0.0806(18) Uani 1 1 d . . .
H65A H 1.1764 0.0467 1.1493 0.097 Uiso 1 1 calc R . .
C66 C 1.0645(6) -0.0806(5) 1.2589(5) 0.111(3) Uani 1 1 d . . .
H66A H 1.0278 -0.1417 1.2609 0.133 Uiso 1 1 calc R . .
C67 C 1.0844(6) -0.0141(6) 1.3194(5) 0.118(3) Uani 1 1 d . . .
H67A H 1.0617 -0.0292 1.3631 0.142 Uiso 1 1 calc R . .
C68 C 1.1396(5) 0.0778(4) 1.3155(4) 0.090(2) Uani 1 1 d . . .
H68A H 1.1520 0.1233 1.3572 0.108 Uiso 1 1 calc R . .
C69 C 0.7610(7) 0.1732(5) 0.9766(4) 0.093(2) Uani 1 1 d . . .
H69A H 0.7792 0.1630 1.0224 0.112 Uiso 1 1 calc R . .
C70 C 0.9739(6) 0.7678(5) 1.4345(5) 0.099(2) Uani 1 1 d . . .
H70A H 1.0213 0.7320 1.4479 0.119 Uiso 1 1 calc R . .
C71 C 1.1520(7) 0.7209(5) 1.6138(4) 0.104(2) Uani 1 1 d . . .
H71A H 1.1291 0.6976 1.5660 0.125 Uiso 1 1 calc R . .
C72 C 1.4229(6) 0.0617(5) 1.5968(4) 0.103(2) Uani 1 1 d . . .
H72A H 1.3647 0.0657 1.5684 0.124 Uiso 1 1 calc R . .
C101 C 1.3343(9) 0.4810(8) 0.9980(7) 0.233(5) Uiso 1 1 d . . .
H10A H 1.3218 0.4630 1.0448 0.279 Uiso 1 1 calc R . .
H10B H 1.4084 0.4868 0.9900 0.279 Uiso 1 1 calc R . .
C102 C 1.2401(8) 0.5582(8) 0.9214(7) 0.193(4) Uiso 1 1 d . . .
C103 C 1.2999(9) 0.5682(8) 0.9927(7) 0.226(5) Uiso 1 1 d . . .
H10D H 1.3601 0.6202 0.9969 0.272 Uiso 1 1 calc R . .
H10E H 1.2553 0.5827 1.0316 0.272 Uiso 1 1 calc R . .
C104 C 1.2703(9) 0.4117(8) 0.9409(7) 0.207(4) Uiso 1 1 d . . .
C201 C 1.5052(11) 0.6998(10) 1.2689(9) 0.256(6) Uiso 1 1 d . . .
C202 C 1.5068(15) 0.6368(14) 1.1973(11) 0.387(10) Uiso 1 1 d . . .
H20C H 1.4794 0.6629 1.1581 0.464 Uiso 1 1 calc R . .
H20D H 1.5767 0.6257 1.1877 0.464 Uiso 1 1 calc R . .
C203 C 1.4510(12) 0.5355(11) 1.2819(10) 0.264(6) Uiso 1 1 d . . .
C204 C 1.4382(12) 0.5522(11) 1.2098(10) 0.318(8) Uiso 1 1 d . . .
H20B H 1.3662 0.5578 1.2001 0.382 Uiso 1 1 calc R . .
H20E H 1.4519 0.4980 1.1767 0.382 Uiso 1 1 calc R . .
C301 C 0.7965(12) 0.0023(9) 1.0924(7) 0.223(5) Uiso 1 1 d . . .
C302 C 0.6970(15) -0.0423(13) 1.0994(10) 0.349(9) Uiso 1 1 d . . .
H30B H 0.6530 -0.0464 1.0560 0.419 Uiso 1 1 calc R . .
H30C H 0.6667 -0.0093 1.1399 0.419 Uiso 1 1 calc R . .
C303 C 0.7936(13) -0.1617(12) 1.0645(9) 0.296(7) Uiso 1 1 d . . .
C304 C 0.7089(14) -0.1344(14) 1.1112(11) 0.371(10) Uiso 1 1 d . . .
H30E H 0.6436 -0.1801 1.0982 0.445 Uiso 1 1 calc R . .
H30F H 0.7286 -0.1329 1.1615 0.445 Uiso 1 1 calc R . .
O2 O 1.1996(10) 0.4593(8) 0.9105(7) 0.137(4) Uiso 0.50 1 d P . .
O4 O 1.534(2) 0.606(2) 1.3203(15) 0.375(13) Uiso 0.50 1 d P . .
O6 O 0.786(2) -0.0687(17) 1.0158(15) 0.353(11) Uiso 0.50 1 d P . .
O7 O 1.4458(16) 0.6465(15) 1.3124(11) 0.271(8) Uiso 0.50 1 d P . .
O8 O 0.8700(18) -0.0573(18) 1.0771(13) 0.317(9) Uiso 0.50 1 d P . .
O9 O 1.261(2) 0.4670(19) 0.8864(15) 0.335(13) Uiso 0.50 1 d P . .
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 C57 1.858(6) . ?
Si1 C4 1.861(5) . ?
Si1 C63 1.862(6) . ?
Si1 C1 1.865(5) . ?
N1 C11 1.382(7) . ?
N1 C17 1.399(8) . ?
N1 C10 1.430(7) . ?
N3 C30 1.389(8) . ?
N3 C24 1.389(8) . ?
N3 C21 1.424(7) . ?
N5 C43 1.373(8) . ?
N5 C37 1.374(7) . ?
N5 C34 1.434(7) . ?
N7 C50 1.365(7) . ?
N7 C56 1.424(8) . ?
N7 C47 1.425(8) . ?
C1 C2 1.349(6) . ?
C1 C5 1.473(7) . ?
C2 C18 1.478(7) . ?
C2 C3 1.513(7) . ?
C3 C4 1.342(6) . ?
C3 C31 1.484(7) . ?
C4 C44 1.487(7) . ?
C5 C8 1.379(7) . ?
C5 C6 1.399(6) . ?
C6 C7 1.367(7) . ?
C7 C10 1.395(7) . ?
C8 C9 1.359(7) . ?
C9 C10 1.373(7) . ?
C11 C12 1.331(8) . ?
C12 C13 1.416(10) . ?
C13 C14 1.399(11) . ?
C13 C17 1.401(9) . ?
C14 C15 1.337(11) . ?
C15 C16 1.434(11) . ?
C16 C69 1.375(9) . ?
C17 C69 1.374(8) . ?
C18 C23 1.381(6) . ?
C18 C19 1.386(6) . ?
C19 C20 1.397(7) . ?
C20 C21 1.376(7) . ?
C21 C22 1.390(7) . ?
C22 C23 1.362(6) . ?
C24 C25 1.315(9) . ?
C25 C26 1.424(10) . ?
C26 C27 1.374(12) . ?
C26 C30 1.392(9) . ?
C27 C28 1.317(13) . ?
C28 C29 1.398(12) . ?
C29 C70 1.422(9) . ?
C30 C70 1.327(8) . ?
C31 C32 1.375(7) . ?
C31 C36 1.395(6) . ?
C32 C33 1.387(7) . ?
C33 C34 1.405(7) . ?
C34 C35 1.371(7) . ?
C35 C36 1.376(7) . ?
C37 C38 1.326(9) . ?
C38 C39 1.395(10) . ?
C39 C43 1.384(10) . ?
C39 C40 1.418(12) . ?
C40 C41 1.366(12) . ?
C41 C42 1.363(12) . ?
C42 C71 1.397(9) . ?
C43 C71 1.406(9) . ?
C44 C49 1.378(7) . ?
C44 C45 1.399(7) . ?
C45 C46 1.371(7) . ?
C46 C47 1.375(8) . ?
C47 C48 1.386(8) . ?
C48 C49 1.394(7) . ?
C50 C51 1.345(9) . ?
C51 C52 1.449(10) . ?
C52 C53 1.393(10) . ?
C52 C56 1.399(8) . ?
C53 C54 1.372(10) . ?
C54 C55 1.375(9) . ?
C55 C72 1.391(9) . ?
C56 C72 1.358(8) . ?
C57 C58 1.362(7) . ?
C57 C62 1.379(7) . ?
C58 C59 1.389(8) . ?
C59 C60 1.371(9) . ?
C60 C61 1.360(8) . ?
C61 C62 1.404(8) . ?
C63 C68 1.367(7) . ?
C63 C65 1.369(7) . ?
C64 C66 1.356(8) . ?
C64 C65 1.378(7) . ?
C66 C67 1.353(8) . ?
C67 C68 1.402(8) . ?
C101 C103 1.432(12) . ?
C101 C104 1.464(12) . ?
C102 O2 1.408(13) . ?
C102 O9 1.46(2) . ?
C102 C103 1.505(12) . ?
C104 O2 1.406(15) . ?
C104 O9 1.41(3) . ?
C201 O7 1.371(18) . ?
C201 C202 1.506(19) . ?
C201 O4 1.88(3) . ?
C202 C204 1.430(18) . ?
C203 O4 1.42(3) . ?
C203 C204 1.428(17) . ?
C203 O7 1.63(2) . ?
C301 C302 1.355(17) . ?
C301 O8 1.41(2) . ?
C301 O6 1.62(2) . ?
C302 C304 1.421(19) . ?
C303 C304 1.503(19) . ?
C303 O8 1.62(2) . ?
C303 O6 1.76(3) . ?
O2 O9 0.93(3) . ?
O4 O7 1.40(3) . ?
O6 O8 1.53(3) . ?
