#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:25:37 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178508 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/11/4061158.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_4061158
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0495675
_journal_year                    2004
_chemical_formula_sum            'C44 H70 O2 Si4 Zr'
_chemical_formula_weight         834.58
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.702(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.7006(9)
_cell_length_b                   9.3584(4)
_cell_length_c                   23.7365(11)
_cell_measurement_temperature    173(2)
_cell_volume                     4566.9(3)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.214
_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      'C c'
_cod_database_code               4061158
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, 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
Zr1 Zr 0.35438(7) 0.30105(2) 0.05126(7) 0.01691(7) Uani 1 1 d . . .
Si1 Si 0.18438(11) 0.3600(3) 0.12787(11) 0.0245(6) Uani 1 1 d . . .
Si2 Si 0.45479(11) 0.3041(3) 0.20876(11) 0.0255(7) Uani 1 1 d . . .
Si3 Si 0.52463(11) 0.3583(3) -0.02507(10) 0.0210(6) Uani 1 1 d . . .
Si4 Si 0.25458(11) 0.3074(3) -0.10486(10) 0.0226(6) Uani 1 1 d . . .
O1 O 0.2517(4) 0.5684(7) 0.0188(3) 0.0342(17) Uani 1 1 d . . .
O2 O 0.4586(4) 0.5627(8) 0.0861(3) 0.0407(19) Uani 1 1 d . . .
C1 C 0.2672(4) 0.2938(8) 0.1212(4) 0.0178(18) Uiso 1 1 d . . .
C2 C 0.3252(4) 0.3647(8) 0.1490(3) 0.0105(13) Uiso 1 1 d . . .
H2A H 0.3261 0.4636 0.1650 0.013 Uiso 1 1 calc R . .
C3 C 0.3780(4) 0.2667(10) 0.1568(4) 0.0171(16) Uani 1 1 d . . .
C4 C 0.3566(4) 0.1332(9) 0.1360(4) 0.0216(19) Uani 1 1 d . . .
C5 C 0.2900(4) 0.1428(7) 0.1116(4) 0.0178(17) Uani 1 1 d . . .
C6 C 0.3266(4) 0.2669(9) -0.0563(4) 0.0208(18) Uani 1 1 d . . .
C7 C 0.3544(4) 0.1282(9) -0.0326(4) 0.022(2) Uani 1 1 d . . .
C8 C 0.4225(4) 0.1517(9) -0.0118(4) 0.0235(18) Uani 1 1 d . . .
C9 C 0.4392(4) 0.2897(9) -0.0173(4) 0.020(2) Uani 1 1 d . . .
C10 C 0.3832(4) 0.3570(10) -0.0437(4) 0.027(2) Uani 1 1 d . . .
H10A H 0.3842 0.4575 -0.0578 0.032 Uiso 1 1 calc R . .
C11 C 0.3829(5) -0.0084(11) 0.1354(4) 0.031(2) Uani 1 1 d . . .
H11A H 0.4271 -0.0231 0.1501 0.038 Uiso 1 1 calc R . .
C12 C 0.3481(5) -0.1201(11) 0.1150(5) 0.045(3) Uani 1 1 d . . .
H12A H 0.3687 -0.2106 0.1142 0.053 Uiso 1 1 calc R . .
C13 C 0.2866(5) -0.1097(10) 0.0959(5) 0.045(3) Uani 1 1 d . . .
H13A H 0.2626 -0.1945 0.0860 0.055 Uiso 1 1 calc R . .
C14 C 0.2527(4) 0.0305(9) 0.0891(4) 0.036(2) Uani 1 1 d . . .
H14A H 0.2096 0.0414 0.0710 0.043 Uiso 1 1 calc R . .
C15 C 0.3225(5) -0.0078(9) -0.0338(5) 0.031(2) Uani 1 1 d . . .
H15A H 0.2774 -0.0186 -0.0459 0.037 Uiso 1 1 calc R . .
C16 C 0.3625(6) -0.1236(9) -0.0159(4) 0.034(2) Uani 1 1 d . . .
H16A H 0.3458 -0.2180 -0.0201 0.041 Uiso 1 1 calc R . .
C17 C 0.4307(5) -0.1009(10) 0.0094(5) 0.0296(18) Uani 1 1 d . . .
H17A H 0.4553 -0.1801 0.0250 0.036 Uiso 1 1 calc R . .
C18 C 0.4565(4) 0.0206(8) 0.0108(4) 0.027(2) Uani 1 1 d . . .
H18A H 0.5004 0.0291 0.0273 0.032 Uiso 1 1 calc R . .
C19 C 0.2842(5) 0.4739(9) 0.0296(4) 0.0203(18) Uani 1 1 d . . .
C20 C 0.4210(5) 0.4702(11) 0.0753(4) 0.027(2) Uani 1 1 d . . .
C21 C 0.1895(4) 0.5562(6) 0.1419(4) 0.024(2) Uani 1 1 d . . .
H21A H 0.2004(5) 0.5948(14) 0.1159(9) 0.031 Uiso 1 1 calc R . .
H21B H 0.2145(9) 0.5705(8) 0.1681(9) 0.031 Uiso 1 1 calc R . .
H21C H 0.1559(12) 0.5844(11) 0.1476(4) 0.031 Uiso 1 1 calc R . .
C22 C 0.1224(4) 0.3243(13) 0.0652(4) 0.040(3) Uani 1 1 d . . .
H22A H 0.1335(5) 0.389(2) 0.0292(11) 0.052 Uiso 1 1 calc R . .
H22B H 0.0741(14) 0.3521(15) 0.0759(5) 0.052 Uiso 1 1 calc R . .
H22C H 0.1234(4) 0.211(3) 0.0540(5) 0.052 Uiso 1 1 calc R . .
C23 C 0.1547(5) 0.2678(11) 0.1937(4) 0.027(2) Uani 1 1 d . . .
C24 C 0.0973(5) 0.3481(12) 0.2090(5) 0.050(3) Uani 1 1 d . . .
H24A H 0.0602(17) 0.3470(12) 0.1743(16) 0.065 Uiso 1 1 calc R . .
H24B H 0.1110(7) 0.455(5) 0.2190(6) 0.065 Uiso 1 1 calc R . .
H24C H 0.0800(9) 0.300(2) 0.2447(16) 0.065 Uiso 1 1 calc R . .
C25 C 0.2120(4) 0.2757(11) 0.2427(3) 0.036(2) Uani 1 1 d . . .
H25A H 0.1973(8) 0.232(2) 0.2792(16) 0.047 Uiso 1 1 calc R . .
H25B H 0.2253(7) 0.381(5) 0.2500(5) 0.047 Uiso 1 1 calc R . .
H25C H 0.2513(17) 0.219(3) 0.2314(6) 0.047 Uiso 1 1 calc R . .
C26 C 0.1356(5) 0.1093(11) 0.1826(6) 0.049(3) Uani 1 1 d . . .
H26A H 0.1167(8) 0.0636(17) 0.2211(13) 0.064 Uiso 1 1 calc R . .
H26B H 0.1793(14) 0.047(2) 0.1732(6) 0.064 Uiso 1 1 calc R . .
H26C H 0.0969(13) 0.1025(11) 0.1455(13) 0.064 Uiso 1 1 calc R . .
C27 C 0.4623(4) 0.5035(8) 0.2199(4) 0.031(2) Uani 1 1 d . . .
H27A H 0.4880(10) 0.5189(10) 0.2449(10) 0.040 Uiso 1 1 calc R . .
H27B H 0.4296(13) 0.5339(13) 0.2260(4) 0.040 Uiso 1 1 calc R . .
H27C H 0.4724(6) 0.5385(15) 0.1931(11) 0.040 Uiso 1 1 calc R . .
C28 C 0.5277(4) 0.2352(11) 0.1782(5) 0.059(3) Uani 1 1 d . . .
H28A H 0.5294(4) 0.270(3) 0.148(2) 0.077 Uiso 1 1 calc R . .
H28B H 0.5251(4) 0.151(6) 0.1751(5) 0.077 Uiso 1 1 calc R . .
H28C H 0.559(2) 0.2550(18) 0.1986(15) 0.077 Uiso 1 1 calc R . .
C29 C 0.4470(5) 0.2140(11) 0.2795(4) 0.027(2) Uani 1 1 d . . .
C30 C 0.3935(5) 0.2863(13) 0.3081(5) 0.050(3) Uani 1 1 d . . .
H30A H 0.355(2) 0.2793(14) 0.2853(14) 0.065 Uiso 1 1 calc R . .
H30B H 0.4036(7) 0.380(5) 0.3142(6) 0.065 Uiso 1 1 calc R . .
H30C H 0.3898(6) 0.243(3) 0.342(2) 0.065 Uiso 1 1 calc R . .
C31 C 0.5151(4) 0.2359(13) 0.3184(4) 0.045(3) Uani 1 1 d . . .
H31A H 0.5113(5) 0.2098(19) 0.3524(16) 0.059 Uiso 1 1 calc R . .
H31B H 0.5260(7) 0.324(4) 0.3182(4) 0.059 Uiso 1 1 calc R . .
H31C H 0.5444(14) 0.185(3) 0.3054(8) 0.059 Uiso 1 1 calc R . .
C32 C 0.4361(6) 0.0606(11) 0.2724(5) 0.046(3) Uani 1 1 d . . .
H32A H 0.4332(6) 0.019(2) 0.3079(17) 0.060 Uiso 1 1 calc R . .
H32B H 0.4709(18) 0.020(2) 0.2561(10) 0.060 Uiso 1 1 calc R . .
H32C H 0.3972(19) 0.0449(14) 0.2487(13) 0.060 Uiso 1 1 calc R . .
C33 C 0.5841(4) 0.3297(12) 0.0380(4) 0.046(3) Uani 1 1 d . . .
H33A H 0.5744(6) 0.373(2) 0.0624(11) 0.060 Uiso 1 1 calc R . .
H33B H 0.6174(14) 0.3529(15) 0.0315(5) 0.060 Uiso 1 1 calc R . .
H33C H 0.5849(4) 0.252(3) 0.0457(5) 0.060 Uiso 1 1 calc R . .
C34 C 0.5174(5) 0.5532(10) -0.0396(5) 0.049(3) Uani 1 1 d . . .
H34A H 0.4805(11) 0.5719(11) -0.0781(12) 0.064 Uiso 1 1 calc R . .
H34B H 0.5664(14) 0.5971(15) -0.0481(6) 0.064 Uiso 1 1 calc R . .
H34C H 0.5008(7) 0.6095(18) -0.0015(11) 0.064 Uiso 1 1 calc R . .
C35 C 0.5527(5) 0.2676(11) -0.0877(5) 0.030(2) Uani 1 1 d . . .
C36 C 0.5695(5) 0.1116(11) -0.0772(5) 0.045(3) Uani 1 1 d . . .
H36A H 0.5368(14) 0.068(2) -0.0693(6) 0.058 Uiso 1 1 calc R . .
H36B H 0.5988(13) 0.1048(11) -0.0504(12) 0.058 Uiso 1 1 calc R . .
H36C H 0.5819(7) 0.0764(17) -0.1061(12) 0.058 Uiso 1 1 calc R . .
C37 C 0.6160(5) 0.3416(10) -0.1060(5) 0.054(3) Uani 1 1 d . . .
H37A H 0.6287(8) 0.296(3) -0.1346(16) 0.071 Uiso 1 1 calc R . .
H37B H 0.6467(17) 0.3398(10) -0.0778(16) 0.071 Uiso 1 1 calc R . .
H37C H 0.6073(7) 0.430(5) -0.1157(7) 0.071 Uiso 1 1 calc R . .
C38 C 0.5029(5) 0.2752(12) -0.1383(4) 0.059(3) Uani 1 1 d . . .
H38A H 0.4878(9) 0.369(5) -0.1431(5) 0.077 Uiso 1 1 calc R . .
H38B H 0.4681(18) 0.215(3) -0.1330(5) 0.077 Uiso 1 1 calc R . .
H38C H 0.5215(12) 0.2465(18) -0.1705(18) 0.077 Uiso 1 1 calc R . .
C39 C 0.2489(5) 0.5006(11) -0.1182(4) 0.042(3) Uani 1 1 d . . .
H39A H 0.2348(6) 0.5548(19) -0.0806(12) 0.055 Uiso 1 1 calc R . .
H39B H 0.2122(12) 0.5212(12) -0.1544(11) 0.055 Uiso 1 1 calc R . .
H39C H 0.2961(14) 0.5410(16) -0.1275(5) 0.055 Uiso 1 1 calc R . .
C40 C 0.1796(4) 0.2399(9) -0.0763(3) 0.0289(19) Uani 1 1 d . . .
H40A H 0.1820(4) 0.138(5) -0.0724(4) 0.038 Uiso 1 1 calc R . .
H40B H 0.1421(17) 0.2646(14) -0.1019(12) 0.038 Uiso 1 1 calc R . .
H40C H 0.1763(4) 0.282(2) -0.0401(16) 0.038 Uiso 1 1 calc R . .
C41 C 0.2605(5) 0.2250(11) -0.1775(5) 0.031(2) Uani 1 1 d . . .
C42 C 0.2785(6) 0.0572(11) -0.1748(5) 0.042(2) Uani 1 1 d . . .
H42A H 0.2441(16) 0.003(3) -0.1565(9) 0.055 Uiso 1 1 calc R . .
H42B H 0.322(2) 0.0433(13) -0.1517(11) 0.055 Uiso 1 1 calc R . .
H42C H 0.2803(6) 0.020(2) -0.2146(18) 0.055 Uiso 1 1 calc R . .
C43 C 0.3131(4) 0.2967(11) -0.2081(4) 0.035(2) Uani 1 1 d . . .
H43A H 0.3160(4) 0.247(3) -0.2450(18) 0.045 Uiso 1 1 calc R . .
H43B H 0.356(2) 0.2901(12) -0.1840(12) 0.045 Uiso 1 1 calc R . .
H43C H 0.3016(7) 0.399(5) -0.2152(6) 0.045 Uiso 1 1 calc R . .
C44 C 0.1985(5) 0.2384(12) -0.2143(4) 0.041(3) Uani 1 1 d . . .
H44A H 0.1851(7) 0.350(4) -0.2185(4) 0.053 Uiso 1 1 calc R . .
H44B H 0.1609(15) 0.180(3) -0.1958(8) 0.053 Uiso 1 1 calc R . .
H44C H 0.2038(5) 0.195(2) -0.2557(16) 0.053 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
Zr1 C20 2.133(10) . ?
Zr1 C19 2.195(9) . ?
Zr1 C10 2.454(9) . ?
Zr1 C3 2.516(9) . ?
Zr1 C9 2.532(9) . ?
Zr1 C2 2.535(8) . ?
Zr1 C5 2.543(8) . ?
Zr1 C4 2.547(8) . ?
Zr1 C7 2.566(9) . ?
Zr1 C8 2.584(8) . ?
Zr1 C6 2.570(10) . ?
Zr1 C1 2.592(9) . ?
Si1 C1 1.847(9) . ?
Si1 C22 1.878(8) . ?
Si1 C21 1.867(6) . ?
Si1 C23 1.946(10) . ?
Si2 C28 1.863(9) . ?
Si2 C27 1.889(7) . ?
Si2 C29 1.903(9) . ?
Si2 C3 1.927(9) . ?
Si3 C34 1.859(10) . ?
Si3 C35 1.864(11) . ?
Si3 C33 1.843(10) . ?
Si3 C9 1.910(9) . ?
Si4 C6 1.815(10) . ?
Si4 C39 1.837(10) . ?
Si4 C40 1.875(6) . ?
Si4 C41 1.905(11) . ?
O1 C19 1.123(10) . ?
O2 C20 1.172(12) . ?
C1 C2 1.462(11) . ?
C1 C5 1.516(10) . ?
C2 C3 1.421(11) . ?
C3 C4 1.396(12) . ?
C4 C5 1.435(12) . ?
C4 C11 1.434(11) . ?
C5 C14 1.374(12) . ?
C6 C10 1.447(12) . ?
C6 C7 1.502(12) . ?
C7 C15 1.432(11) . ?
C7 C8 1.454(12) . ?
C8 C9 1.348(11) . ?
C8 C18 1.483(10) . ?
C9 C10 1.401(13) . ?
C11 C12 1.328(14) . ?
C12 C13 1.305(16) . ?
C13 C14 1.488(13) . ?
C15 C16 1.399(13) . ?
C16 C17 1.483(15) . ?
C17 C18 1.255(13) . ?
C23 C24 1.486(14) . ?
C23 C26 1.550(14) . ?
C23 C25 1.562(13) . ?
C29 C32 1.460(14) . ?
C29 C30 1.522(14) . ?
C29 C31 1.606(13) . ?
C35 C38 1.489(15) . ?
C35 C36 1.515(14) . ?
C35 C37 1.587(12) . ?
C41 C44 1.473(15) . ?
C41 C43 1.532(13) . ?
C41 C42 1.613(13) . ?
