#------------------------------------------------------------------------------
#$Date: 2018-08-20 00:57:15 +0300 (Mon, 20 Aug 2018) $
#$Revision: 209952 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/12/4061211.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_4061211
loop_
_publ_author_name
'Wagler, Jörg'
'Böhme, Uwe'
'Roewer, Gerhard'
_publ_section_title
;
 Activation of a Si--Si Bond by Hypercoordination:
 Cleavage of a Disilane and Formation of a Si--C Bond
;
_journal_coden_ASTM              ORGND7
_journal_issue                   25
_journal_name_full               Organometallics
_journal_page_first              6066
_journal_page_last               6069
_journal_paper_doi               10.1021/om040096w
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         'C46 H46 N4 O4 Si2'
_chemical_formula_sum            'C46 H46 N4 O4 Si2'
_chemical_formula_weight         775.05
_chemical_melting_point          548
_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                90.00
_cell_angle_beta                 101.420(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.522(3)
_cell_length_b                   17.006(4)
_cell_length_c                   22.655(6)
_cell_measurement_temperature    213(2)
_cell_volume                     3973.4(17)
_diffrn_ambient_temperature      213(2)
_exptl_crystal_density_diffrn    1.296
_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               4061211
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 0.49486(7) 0.75562(4) 0.38419(3) 0.02920(17) Uani 1 1 d . . .
Si2 Si 0.20517(7) 0.63226(4) 0.42676(3) 0.02998(17) Uani 1 1 d . . .
O1 O 0.58308(17) 0.76323(10) 0.32875(8) 0.0359(4) Uani 1 1 d . . .
O2 O 0.55096(16) 0.66324(10) 0.40454(8) 0.0369(4) Uani 1 1 d . . .
N1 N 0.43121(19) 0.86394(12) 0.36153(9) 0.0295(5) Uani 1 1 d . A .
N2 N 0.33217(19) 0.73037(11) 0.36175(9) 0.0287(5) Uani 1 1 d . . .
N3 N 0.1051(2) 0.70725(13) 0.44351(10) 0.0341(5) Uani 1 1 d . . .
N4 N 0.0814(2) 0.56234(13) 0.42093(10) 0.0356(5) Uani 1 1 d . . .
C1 C 0.6579(2) 0.82518(16) 0.32094(11) 0.0333(6) Uani 1 1 d . . .
C2 C 0.7661(3) 0.81001(17) 0.29574(12) 0.0389(7) Uani 1 1 d . A .
H2 H 0.7823 0.7586 0.2838 0.047 Uiso 1 1 calc R . .
C3 C 0.8491(3) 0.8699(2) 0.28825(13) 0.0471(8) Uani 1 1 d . . .
C4 C 0.8293(3) 0.94571(19) 0.30767(15) 0.0522(8) Uani 1 1 d . A .
H4 H 0.8902 0.9856 0.3058 0.063 Uiso 1 1 calc R . .
C5 C 0.7190(3) 0.96121(17) 0.32975(14) 0.0443(7) Uani 1 1 d . . .
H5 H 0.7042 1.0128 0.3416 0.053 Uiso 1 1 calc R A .
C6 C 0.6282(2) 0.90294(15) 0.33509(11) 0.0332(6) Uani 1 1 d . A .
C7 C 0.5009(2) 0.92160(15) 0.34829(11) 0.0314(6) Uani 1 1 d . . .
C8 C 0.4529(3) 1.00465(15) 0.34451(12) 0.0337(6) Uani 1 1 d . A .
C9 C 0.4566(3) 1.05106(16) 0.29414(13) 0.0401(7) Uani 1 1 d . . .
H9 H 0.4899 1.0304 0.2618 0.048 Uiso 1 1 calc R A .
C10 C 0.4113(3) 1.12745(17) 0.29182(15) 0.0487(8) Uani 1 1 d . A .
H10 H 0.4136 1.1584 0.2577 0.058 Uiso 1 1 calc R . .
C11 C 0.3629(3) 1.15876(17) 0.33884(15) 0.0484(8) Uani 1 1 d . . .
H11 H 0.3323 1.2108 0.3369 0.058 Uiso 1 1 calc R A .
C12 C 0.3597(3) 1.11321(17) 0.38892(14) 0.0469(8) Uani 1 1 d . A .
H12 H 0.3269 1.1344 0.4212 0.056 Uiso 1 1 calc R . .
C13 C 0.4043(3) 1.03659(16) 0.39187(13) 0.0413(7) Uani 1 1 d . . .
H13 H 0.4017 1.0059 0.4262 0.050 Uiso 1 1 calc R A .
C14 C 0.2950(2) 0.86971(15) 0.36562(12) 0.0334(6) Uani 1 1 d . . .
H14A H 0.2532 0.9145 0.3424 0.040 Uiso 1 1 calc R A .
H14B H 0.2852 0.8750 0.4076 0.040 Uiso 1 1 calc R . .
O3A O 0.9508(5) 0.8411(3) 0.2605(3) 0.0527(14) Uani 0.70 1 d P A 1
C15A C 1.0187(4) 0.9004(3) 0.2348(2) 0.0583(13) Uani 0.70 1 d P A 1
H15A H 0.9573 0.9321 0.2071 0.088 Uiso 0.70 1 calc PR A 1
H15B H 1.0790 0.8758 0.2131 0.088 Uiso 0.70 1 calc PR A 1
H15C H 1.0660 0.9335 0.2665 0.088 Uiso 0.70 1 calc PR A 1
O3B O 0.9548(12) 0.8796(6) 0.2686(7) 0.048(3) Uani 0.30 1 d P A 2
C15B C 0.9567(12) 0.8244(9) 0.2239(6) 0.056(4) Uani 0.30 1 d P A 2
H15D H 0.8761 0.8271 0.1945 0.084 Uiso 0.30 1 calc PR A 2
H15E H 0.9666 0.7723 0.2416 0.084 Uiso 0.30 1 calc PR A 2
H15F H 1.0288 0.8353 0.2042 0.084 Uiso 0.30 1 calc PR A 2
C16 C 0.5064(2) 0.59493(14) 0.37802(11) 0.0296(6) Uani 1 1 d . . .
C17 C 0.5931(2) 0.53387(15) 0.37844(12) 0.0340(6) Uani 1 1 d . . .
H17 H 0.6810 0.5417 0.3957 0.041 Uiso 1 1 calc R . .
C18 C 0.5528(2) 0.46154(15) 0.35388(12) 0.0335(6) Uani 1 1 d . . .
C19 C 0.4227(3) 0.44929(15) 0.32909(12) 0.0344(6) Uani 1 1 d . . .
H19 H 0.3933 0.4002 0.3128 0.041 Uiso 1 1 calc R . .
C20 C 0.3369(2) 0.51155(15) 0.32891(11) 0.0317(6) Uani 1 1 d . . .
H20 H 0.2490 0.5035 0.3118 0.038 Uiso 1 1 calc R . .
C21 C 0.3746(2) 0.58498(14) 0.35273(11) 0.0266(5) Uani 1 1 d . . .
C22 C 0.2727(2) 0.64922(14) 0.35375(11) 0.0267(5) Uani 1 1 d . . .
C23 C 0.1809(2) 0.64531(14) 0.29173(11) 0.0278(5) Uani 1 1 d . . .
C24 C 0.2299(3) 0.66519(15) 0.24071(12) 0.0361(6) Uani 1 1 d . . .
H24 H 0.3170 0.6809 0.2454 0.043 Uiso 1 1 calc R . .
C25 C 0.1536(3) 0.66238(16) 0.18344(13) 0.0460(7) Uani 1 1 d . . .
H25 H 0.1890 0.6761 0.1498 0.055 Uiso 1 1 calc R . .
C26 C 0.0252(3) 0.63931(18) 0.17577(14) 0.0513(8) Uani 1 1 d . . .
H26 H -0.0273 0.6381 0.1371 0.062 Uiso 1 1 calc R . .
C27 C -0.0248(3) 0.61829(18) 0.22492(14) 0.0475(8) Uani 1 1 d . . .
H27 H -0.1117 0.6019 0.2199 0.057 Uiso 1 1 calc R . .
C28 C 0.0525(2) 0.62112(16) 0.28230(12) 0.0379(6) Uani 1 1 d . . .
H28 H 0.0169 0.6062 0.3155 0.045 Uiso 1 1 calc R . .
C29 C 0.2392(2) 0.79286(14) 0.33894(12) 0.0311(6) Uani 1 1 d . A .
H29A H 0.1560 0.7825 0.3507 0.037 Uiso 1 1 calc R . .
H29B H 0.2248 0.7951 0.2949 0.037 Uiso 1 1 calc R . .
O4 O 0.64826(18) 0.40601(11) 0.35554(9) 0.0464(5) Uani 1 1 d . . .
C30 C 0.6120(4) 0.3320(2) 0.32956(19) 0.0749(12) Uani 1 1 d . . .
H30A H 0.5526 0.3066 0.3513 0.112 Uiso 1 1 calc R . .
H30B H 0.6885 0.2995 0.3317 0.112 Uiso 1 1 calc R . .
H30C H 0.5698 0.3389 0.2878 0.112 Uiso 1 1 calc R . .
C31 C 0.5765(3) 0.79729(17) 0.45878(12) 0.0434(7) Uani 1 1 d . . .
H31A H 0.6184 0.7553 0.4844 0.065 Uiso 1 1 calc R . .
H31B H 0.5124 0.8225 0.4778 0.065 Uiso 1 1 calc R . .
H31C H 0.6409 0.8356 0.4527 0.065 Uiso 1 1 calc R . .
C32 C 0.3459(3) 0.61377(17) 0.48908(12) 0.0405(7) Uani 1 1 d . . .
H32A H 0.4063 0.6573 0.4919 0.061 Uiso 1 1 calc R . .
H32B H 0.3889 0.5656 0.4812 0.061 Uiso 1 1 calc R . .
H32C H 0.3158 0.6088 0.5267 0.061 Uiso 1 1 calc R . .
C33 C -0.0304(3) 0.68855(17) 0.41665(13) 0.0416(7) Uani 1 1 d . . .
H33A H -0.0513 0.7067 0.3748 0.050 Uiso 1 1 calc R . .
H33B H -0.0890 0.7146 0.4391 0.050 Uiso 1 1 calc R . .
C34 C -0.0459(2) 0.59975(17) 0.41922(13) 0.0399(7) Uani 1 1 d . . .
H34A H -0.0791 0.5853 0.4552 0.048 Uiso 1 1 calc R . .
H34B H -0.1081 0.5816 0.3837 0.048 Uiso 1 1 calc R . .
C35 C 0.1318(3) 0.78356(17) 0.46595(12) 0.0374(6) Uani 1 1 d . . .
C36 C 0.2419(3) 0.79927(18) 0.50993(13) 0.0448(7) Uani 1 1 d . . .
H36 H 0.2981 0.7578 0.5250 0.054 Uiso 1 1 calc R . .
C37 C 0.2701(3) 0.8743(2) 0.53170(15) 0.0557(8) Uani 1 1 d . . .
H37 H 0.3449 0.8832 0.5613 0.067 Uiso 1 1 calc R . .
C38 C 0.1894(4) 0.9364(2) 0.51032(17) 0.0642(10) Uani 1 1 d . . .
H38 H 0.2094 0.9877 0.5247 0.077 Uiso 1 1 calc R . .
C39 C 0.0797(4) 0.9221(2) 0.46788(16) 0.0615(9) Uani 1 1 d . . .
H39 H 0.0239 0.9640 0.4534 0.074 Uiso 1 1 calc R . .
C40 C 0.0498(3) 0.84691(18) 0.44597(14) 0.0483(8) Uani 1 1 d . . .
H40 H -0.0266 0.8384 0.4173 0.058 Uiso 1 1 calc R . .
C41 C 0.0863(3) 0.48019(16) 0.42433(12) 0.0374(6) Uani 1 1 d . . .
C42 C 0.2046(3) 0.44008(17) 0.43318(14) 0.0468(7) Uani 1 1 d . . .
H42 H 0.2819 0.4689 0.4367 0.056 Uiso 1 1 calc R . .
C43 C 0.2102(4) 0.35914(19) 0.43693(16) 0.0591(9) Uani 1 1 d . . .
H43 H 0.2910 0.3337 0.4424 0.071 Uiso 1 1 calc R . .
C44 C 0.0983(4) 0.3151(2) 0.43276(15) 0.0616(10) Uani 1 1 d . . .
H44 H 0.1023 0.2600 0.4359 0.074 Uiso 1 1 calc R . .
C45 C -0.0192(4) 0.3535(2) 0.42396(14) 0.0558(9) Uani 1 1 d . . .
H45 H -0.0960 0.3242 0.4206 0.067 Uiso 1 1 calc R . .
C46 C -0.0258(3) 0.43453(18) 0.41999(12) 0.0451(7) Uani 1 1 d . . .
H46 H -0.1071 0.4594 0.4143 0.054 Uiso 1 1 calc R . .
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 O1 1.7080(18) . ?
Si1 O2 1.7092(18) . ?
Si1 N2 1.740(2) . ?
Si1 C31 1.876(3) . ?
Si1 N1 1.992(2) . ?
Si2 N3 1.743(2) . ?
Si2 N4 1.749(2) . ?
Si2 C32 1.859(3) . ?
Si2 C22 1.947(3) . ?
O1 C1 1.348(3) . ?
O2 C16 1.349(3) . ?
N1 C7 1.295(3) . ?
N1 C14 1.458(3) . ?
N2 C29 1.467(3) . ?
N2 C22 1.511(3) . ?
N3 C35 1.402(3) . ?
N3 C33 1.470(3) . ?
N4 C41 1.400(3) . ?
N4 C34 1.477(3) . ?
C1 C2 1.396(4) . ?
C1 C6 1.410(4) . ?
C2 C3 1.374(4) . ?
C2 H2 0.9400 . ?
C3 O3B 1.287(14) . ?
C3 C4 1.391(5) . ?
C3 O3A 1.430(6) . ?
C4 C5 1.377(4) . ?
C4 H4 0.9400 . ?
C5 C6 1.398(4) . ?
C5 H5 0.9400 . ?
C6 C7 1.463(4) . ?
C7 C8 1.497(3) . ?
C8 C13 1.388(4) . ?
C8 C9 1.395(4) . ?
C9 C10 1.381(4) . ?
C9 H9 0.9400 . ?
C10 C11 1.376(4) . ?
C10 H10 0.9400 . ?
C11 C12 1.380(4) . ?
C11 H11 0.9400 . ?
C12 C13 1.382(4) . ?
C12 H12 0.9400 . ?
C13 H13 0.9400 . ?
C14 C29 1.509(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
O3A C15A 1.425(8) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C15A H15C 0.9700 . ?
O3B C15B 1.384(19) . ?
C15B H15D 0.9700 . ?
C15B H15E 0.9700 . ?
C15B H15F 0.9700 . ?
C16 C17 1.381(3) . ?
C16 C21 1.402(3) . ?
C17 C18 1.382(4) . ?
C17 H17 0.9400 . ?
C18 O4 1.374(3) . ?
C18 C19 1.389(4) . ?
C19 C20 1.391(3) . ?
C19 H19 0.9400 . ?
C20 C21 1.387(3) . ?
C20 H20 0.9400 . ?
C21 C22 1.534(3) . ?
C22 C23 1.541(3) . ?
C23 C28 1.387(3) . ?
C23 C24 1.398(4) . ?
C24 C25 1.385(4) . ?
C24 H24 0.9400 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9400 . ?
C26 C27 1.370(4) . ?
C26 H26 0.9400 . ?
C27 C28 1.391(4) . ?
C27 H27 0.9400 . ?
C28 H28 0.9400 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
O4 C30 1.410(4) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 H30C 0.9700 . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 H31C 0.9700 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 C34 1.521(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 C36 1.396(4) . ?
C35 C40 1.398(4) . ?
C36 C37 1.379(4) . ?
C36 H36 0.9400 . ?
C37 C38 1.382(5) . ?
C37 H37 0.9400 . ?
C38 C39 1.370(5) . ?
C38 H38 0.9400 . ?
C39 C40 1.385(4) . ?
C39 H39 0.9400 . ?
C40 H40 0.9400 . ?
C41 C42 1.398(4) . ?
C41 C46 1.399(4) . ?
C42 C43 1.380(4) . ?
C42 H42 0.9400 . ?
C43 C44 1.383(5) . ?
C43 H43 0.9400 . ?
C44 C45 1.377(5) . ?
C44 H44 0.9400 . ?
C45 C46 1.381(4) . ?
C45 H45 0.9400 . ?
C46 H46 0.9400 . ?
