#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/02/2200214.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_2200214
loop_
_publ_author_name
'Arnold, Polly L.'
'Blake, Alexander J.'
_publ_section_title
;
Selective reduction in ring size of silsesquioxane oligomers
mediated by potassium metal
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o131
_journal_page_last               o133
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C41 H78 O11 Si8'
_chemical_formula_sum            'C41 H78 O11 Si8'
_chemical_formula_weight         971.75
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                75.182(3)
_cell_angle_beta                 89.959(3)
_cell_angle_gamma                89.793(2)
_cell_formula_units_Z            2
_cell_length_a                   11.9992(8)
_cell_length_b                   14.6230(9)
_cell_length_c                   15.0146(13)
_cell_measurement_temperature    150(2)
_cell_volume                     2546.9(3)
_diffrn_ambient_temperature      150(2)
_exptl_crystal_density_diffrn    1.267
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (22 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2200214
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Si1 .01225(8) .15604(8) .23254(7) .0282(3) Uani d . 1 . . Si
Si2 .02615(8) .36359(8) .15802(7) .0274(3) Uani d . 1 . . Si
Si3 .11064(8) .23690(8) .04756(7) .0279(3) Uani d . 1 . . Si
Si4 .33701(8) .23705(8) .13452(7) .0264(3) Uani d . 1 . . Si
Si5 .24491(8) .10733(8) .32140(7) .0266(3) Uani d . 1 . . Si
Si6 .26589(8) .39705(8) .22323(7) .0263(3) Uani d . 1 . . Si
Si7 .32435(8) .25818(8) .41658(7) .0269(3) Uani d . 1 . . Si
Si10 .18038(9) .31176(8) .57353(8) .0332(3) Uani d . 1 . . Si
O1 -.02061(18) .26566(18) .22658(17) .0279(6) Uani d . 1 . . O
O2 .06786(19) .33729(18) .06449(16) .0284(6) Uani d . 1 . . O
O3 .05739(19) .15370(18) .13060(17) .0288(6) Uani d . 1 . . O
O4 .24523(18) .23285(18) .05573(16) .0292(6) Uani d . 1 . . O
O5 .11174(19) .12290(19) .30599(17) .0329(7) Uani d . 1 . . O
O6 .13216(18) .39934(18) .20622(17) .0308(6) Uani d . 1 . . O
O7 .2649(2) .27108(19) .50728(17) .0355(7) Uani d . 1 . . O
O8 .30923(19) .15483(18) .22653(17) .0312(6) Uani d . 1 . . O
O9 .32770(19) .33883(18) .15847(17) .0306(6) Uani d . 1 . . O
O10 .28286(19) .15907(18) .39911(17) .0309(6) Uani d . 1 . . O
O11 .28854(19) .34463(18) .32965(16) .0286(6) Uani d . 1 . . O
C10 -.1060(3) .0764(3) .2662(3) .0303(9) Uani d . 1 . . C
H10A -.0812 .0125 .2614 .036 Uiso calc R 1 . . H
C11 -.2121(3) .1014(3) .2078(3) .0410(11) Uani d . 1 . . C
H11A -.2029 .0871 .1473 .049 Uiso calc R 1 . . H
H11B -.2311 .1693 .1978 .049 Uiso calc R 1 . . H
C12 -.3022(3) .0385(3) .2655(3) .0448(12) Uani d . 1 . . C
H12A -.3106 -.0206 .2456 .054 Uiso calc R 1 . . H
H12B -.3748 .0720 .2580 .054 Uiso calc R 1 . . H
C13 -.2639(3) .0162(3) .3666(3) .0425(11) Uani d . 1 . . C
H13A -.2569 -.0529 .3928 .051 Uiso calc R 1 . . H
H13B -.3177 .0417 .4042 .051 Uiso calc R 1 . . H
C14 -.1498(3) .0647(3) .3644(3) .0362(10) Uani d . 1 . . C
H14A -.1580 .1270 .3783 .043 Uiso calc R 1 . . H
H14B -.0984 .0250 .4099 .043 Uiso calc R 1 . . H
C20 -.0823(3) .4545(3) .1294(3) .0310(9) Uani d . 1 . . C
H20A -.0487 .5112 .0860 .037 Uiso calc R 1 . . H
C21 -.1334(3) .4873(3) .2095(3) .0392(11) Uani d . 1 . . C
H21A -.0851 .5346 .2270 .047 Uiso calc R 1 . . H
H21B -.1442 .4332 .2639 .047 Uiso calc R 1 . . H
C22 -.2459(3) .5314(3) .1722(3) .0495(12) Uani d . 1 . . C
H22A -.3020 .5207 .2221 .059 Uiso calc R 1 . . H
H22B -.2380 .6004 .1456 .059 Uiso calc R 1 . . H
C23 -.2802(4) .4845(5) .1004(4) .081(2) Uani d . 1 . . C
H23A -.3013 .5327 .0436 .097 Uiso calc R 1 . . H
H23B -.3456 .4439 .1218 .097 Uiso calc R 1 . . H
C24 -.1840(3) .4250(3) .0804(3) .0469(12) Uani d . 1 . . C
H24A -.1708 .4379 .0132 .056 Uiso calc R 1 . . H
H24B -.1998 .3568 .1049 .056 Uiso calc R 1 . . H
C30 .0645(3) .2222(3) -.0637(3) .0328(10) Uani d . 1 . . C
H30A .1028 .2704 -.1136 .039 Uiso calc R 1 . . H
C31 .0889(3) .1233(3) -.0775(3) .0427(11) Uani d . 1 . . C
H31A .1588 .1235 -.1126 .051 Uiso calc R 1 . . H
H31B .0957 .0760 -.0174 .051 Uiso calc R 1 . . H
C32 -.0104(3) .1018(3) -.1312(3) .0471(12) Uani d . 1 . . C
H32A -.0023 .1318 -.1979 .057 Uiso calc R 1 . . H
H32B -.0200 .0328 -.1218 .057 Uiso calc R 1 . . H
C33 -.1064(4) .1443(4) -.0908(4) .0643(16) Uani d . 1 . . C
H33A -.1709 .1554 -.1334 .077 Uiso calc R 1 . . H
H33B -.1298 .1018 -.0313 .077 Uiso calc R 1 . . H
C34 -.0638(3) .2353(3) -.0773(3) .0520(13) Uani d . 1 . . C
H34A -.0986 .2494 -.0224 .062 Uiso calc R 1 . . H
H34B -.0806 .2880 -.1318 .062 Uiso calc R 1 . . H
C40 .4759(3) .2166(3) .0913(3) .0295(9) Uani d . 1 . . C
H40A .5306 .2136 .1422 .035 Uiso calc R 1 . . H
C41 .4846(3) .1230(3) .0624(3) .0410(11) Uani d . 1 . . C
H41A .5048 .0703 .1160 .049 Uiso calc R 1 . . H
H41B .4127 .1080 .0372 .049 Uiso calc R 1 . . H
C42 .5752(4) .1374(4) -.0109(4) .0640(15) Uani d . 1 . . C
H42A .6377 .0928 .0102 .077 Uiso calc R 1 . . H
H42B .5450 .1267 -.0688 .077 Uiso calc R 1 . . H
C43 .6146(4) .2385(3) -.0264(3) .0539(13) Uani d . 1 . . C
H43A .6301 .2669 -.0924 .065 Uiso calc R 1 . . H
H43B .6829 .2415 .0096 .065 Uiso calc R 1 . . H
C44 .5178(3) .2890(3) .0068(3) .0428(11) Uani d . 1 . . C
H44A .5434 .3470 .0230 .051 Uiso calc R 1 . . H
H44B .4590 .3061 -.0408 .051 Uiso calc R 1 . . H
C50 .2806(3) -.0181(3) .3565(3) .0331(10) Uani d . 1 A . C
H50A .2422 -.0470 .4161 .040 Uiso calc R 1 . . H
C51 .2441(3) -.0732(3) .2838(3) .0458(12) Uani d D 1 . . C
C52 .3317(5) -.1545(6) .3025(7) .059(3) Uiso d PD .76(2) A 1 C
H52A .3094 -.2056 .3565 .071 Uiso calc PR .76(2) A 1 H
H52B .3381 -.1812 .2484 .071 Uiso calc PR .76(2) A 1 H
C56 .3515(12) -.111(2) .2521(15) .050(8) Uiso d PD .24(2) A 2 C
H56A .3391 -.1756 .2445 .059 Uiso calc PR .24(2) A 2 H
H56B .3748 -.0699 .1919 .059 Uiso calc PR .24(2) A 2 H
C53 .4381(4) -.1136(4) .3201(4) .0656(15) Uani d D 1 . . C
C54 .4080(3) -.0374(3) .3698(3) .0467(12) Uani d . 1 A . C
H54A .4505 .0212 .3434 .056 Uiso calc R 1 . . H
H54B .4262 -.0596 .4362 .056 Uiso calc R 1 . . H
C60 .3177(3) .5183(3) .1988(3) .0291(9) Uani d . 1 . . C
H60A .3015 .5508 .1329 .035 Uiso calc R 1 . . H
C61 .4452(3) .5250(3) .2165(3) .0348(10) Uani d . 1 . . C
H61A .4753 .4622 .2492 .042 Uiso calc R 1 . . H
H61B .4857 .5475 .1575 .042 Uiso calc R 1 . . H
C62 .4579(3) .5943(3) .2750(3) .0467(12) Uani d . 1 . . C
H62A .5238 .5786 .3158 .056 Uiso calc R 1 . . H
H62B .4656 .6598 .2361 .056 Uiso calc R 1 . . H
C63 .3518(3) .5830(3) .3300(3) .0450(12) Uani d . 1 . . C
H63A .3385 .6384 .3552 .054 Uiso calc R 1 . . H
H63B .3543 .5251 .3815 .054 Uiso calc R 1 . . H
C64 .2627(3) .5756(3) .2614(3) .0373(10) Uani d . 1 . . C
H64A .2397 .6392 .2248 .045 Uiso calc R 1 . . H
H64B .1965 .5422 .2932 .045 Uiso calc R 1 . . H
C70 .4760(3) .2547(3) .4322(3) .0307(9) Uani d . 1 . . C
H70A .4922 .1974 .4834 .037 Uiso calc R 1 . . H
C71 .5280(3) .3392(3) .4609(3) .0418(11) Uani d . 1 . . C
H71A .4863 .3982 .4332 .050 Uiso calc R 1 . . H
H71B .5272 .3282 .5287 .050 Uiso calc R 1 . . H
C72 .6481(4) .3460(4) .4247(4) .0635(15) Uani d . 1 . . C
H72A .6617 .4092 .3828 .076 Uiso calc R 1 . . H
H72B .7016 .3359 .4765 .076 Uiso calc R 1 . . H
C73 .6621(4) .2727(4) .3753(4) .0712(17) Uani d . 1 . . C
H73A .7008 .2171 .4148 .085 Uiso calc R 1 . . H
H73B .7070 .2970 .3189 .085 Uiso calc R 1 . . H
C74 .5467(3) .2451(3) .3502(3) .0412(11) Uani d . 1 . . C
H74A .5460 .1794 .3439 .049 Uiso calc R 1 . . H
H74B .5201 .2883 .2921 .049 Uiso calc R 1 . . H
C100 .0338(3) .2892(3) .5441(3) .0375(10) Uani d . 1 . . C
C101 .2153(4) .2508(4) .6935(3) .0506(12) Uani d . 1 . . C
H10B .2000 .1830 .7042 .076 Uiso calc R 1 . . H
H10C .1700 .2769 .7355 .076 Uiso calc R 1 . . H
H10D .2944 .2599 .7047 .076 Uiso calc R 1 . . H
C102 .2078(4) .4397(3) .5548(3) .0528(13) Uani d . 1 . . C
H10E .2852 .4490 .5712 .079 Uiso calc R 1 . . H
H10F .1575 .4660 .5934 .079 Uiso calc R 1 . . H
H10G .1952 .4719 .4899 .079 Uiso calc R 1 . . H
C103 .0074(4) .3438(4) .4439(3) .0577(14) Uani d . 1 . . C
H10H -.0697 .3313 .4291 .087 Uiso calc R 1 . . H
H10I .0582 .3228 .4018 .087 Uiso calc R 1 . . H
H10J .0171 .4117 .4371 .087 Uiso calc R 1 . . H
C104 -.0482(3) .3221(4) .6087(3) .0538(13) Uani d . 1 . . C
H10K -.1248 .3100 .5923 .081 Uiso calc R 1 . . H
H10L -.0386 .3900 .6024 .081 Uiso calc R 1 . . H
H10M -.0334 .2873 .6726 .081 Uiso calc R 1 . . H
C105 .0162(4) .1835(3) .5531(3) .0553(13) Uani d . 1 . . C
H10N -.0610 .1728 .5372 .083 Uiso calc R 1 . . H
H10O .0313 .1479 .6167 .083 Uiso calc R 1 . . H
H10P .0670 .1623 .5113 .083 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Si1 .0259(6) .0304(7) .0288(7) -.0001(4) .0011(4) -.0085(5)
Si2 .0244(6) .0306(7) .0288(7) .0012(4) -.0004(4) -.0104(5)
Si3 .0278(6) .0318(7) .0255(6) .0004(5) .0001(4) -.0099(5)
Si4 .0253(6) .0292(7) .0260(6) .0008(4) .0019(4) -.0096(5)
Si5 .0263(6) .0271(7) .0265(6) .0000(4) -.0003(4) -.0071(5)
Si6 .0249(6) .0262(7) .0289(6) .0011(4) -.0008(4) -.0092(5)
Si7 .0288(6) .0282(7) .0255(6) .0018(5) -.0003(4) -.0100(5)
Si10 .0381(6) .0339(7) .0299(7) .0019(5) .0054(5) -.0121(6)
O1 .0259(13) .0297(16) .0299(16) -.0011(11) .0040(11) -.0109(13)
O2 .0314(14) .0292(16) .0251(15) .0019(11) .0029(11) -.0077(13)
O3 .0302(14) .0290(16) .0285(16) -.0020(11) .0030(11) -.0099(13)
O4 .0277(14) .0351(17) .0269(16) .0020(11) -.0014(10) -.0117(13)
O5 .0243(14) .0428(18) .0299(16) .0016(12) -.0017(11) -.0063(14)
O6 .0254(14) .0349(17) .0355(16) .0021(11) -.0028(11) -.0156(14)
O7 .0386(16) .0414(19) .0284(16) .0042(13) .0012(12) -.0126(14)
O8 .0301(14) .0330(17) .0291(16) -.0004(11) .0045(11) -.0053(13)
O9 .0286(14) .0298(17) .0369(17) .0027(11) .0014(11) -.0150(13)
O10 .0396(15) .0263(16) .0289(16) -.0031(12) -.0009(11) -.0109(13)
O11 .0341(14) .0269(16) .0234(15) .0040(11) -.0039(11) -.0038(12)
C10 .029(2) .028(2) .034(2) -.0025(17) .0022(17) -.009(2)
C11 .034(2) .051(3) .038(3) -.007(2) -.0035(18) -.010(2)
C12 .032(2) .050(3) .053(3) -.008(2) .003(2) -.014(2)
C13 .037(2) .042(3) .045(3) -.005(2) .0106(19) -.005(2)
C14 .036(2) .037(3) .034(3) .0024(18) .0003(18) -.005(2)
C20 .028(2) .032(2) .033(2) .0010(17) -.0020(16) -.008(2)
C21 .032(2) .044(3) .046(3) .0079(19) -.0016(18) -.020(2)
C22 .038(3) .050(3) .064(3) .010(2) .001(2) -.021(3)
C23 .040(3) .125(6) .103(5) .037(3) -.031(3) -.076(4)
C24 .035(2) .060(3) .052(3) .012(2) -.013(2) -.027(3)
C30 .036(2) .031(3) .032(2) .0031(18) -.0028(17) -.010(2)
C31 .059(3) .044(3) .028(3) .002(2) -.001(2) -.015(2)
C32 .053(3) .050(3) .047(3) -.012(2) .004(2) -.027(3)
C33 .045(3) .082(4) .081(4) -.016(3) .013(3) -.048(3)
C34 .049(3) .060(4) .055(3) .012(2) -.023(2) -.029(3)
C40 .029(2) .032(3) .029(2) .0026(17) .0023(16) -.010(2)
C41 .037(2) .039(3) .049(3) .0053(19) .0091(19) -.014(2)
C42 .069(3) .066(4) .065(4) -.004(3) .027(3) -.032(3)
C43 .051(3) .056(4) .053(3) .000(2) .023(2) -.012(3)
C44 .041(2) .040(3) .044(3) -.001(2) .010(2) -.005(2)
C50 .039(2) .026(2) .032(2) -.0014(18) -.0006(17) -.004(2)
C51 .051(3) .035(3) .061(3) .003(2) -.003(2) -.029(3)
C53 .067(3) .063(4) .078(4) .028(3) -.015(3) -.040(3)
C54 .044(3) .037(3) .059(3) .011(2) -.014(2) -.011(2)
C60 .031(2) .026(2) .029(2) .0005(17) .0007(16) -.0046(19)
C61 .029(2) .033(3) .042(3) -.0007(17) .0024(17) -.009(2)
C62 .037(3) .047(3) .059(3) -.001(2) -.010(2) -.020(3)
C63 .049(3) .045(3) .048(3) .007(2) -.009(2) -.023(2)
C64 .034(2) .034(3) .046(3) .0008(18) .0008(18) -.012(2)
C70 .034(2) .027(2) .030(2) .0042(17) -.0042(17) -.0064(19)
C71 .041(2) .040(3) .049(3) -.002(2) -.005(2) -.019(2)
C72 .043(3) .081(4) .076(4) -.019(3) .007(2) -.038(3)
C73 .031(3) .080(4) .118(5) -.004(2) .010(3) -.054(4)
C74 .036(2) .037(3) .055(3) -.0025(19) .005(2) -.020(2)
C100 .037(2) .038(3) .036(3) .0032(19) .0054(18) -.008(2)
C101 .057(3) .063(4) .033(3) .004(2) .003(2) -.015(2)
C102 .057(3) .046(3) .061(3) -.004(2) .009(2) -.025(3)
C103 .046(3) .076(4) .046(3) .001(2) .000(2) -.006(3)
C104 .047(3) .057(3) .058(3) .010(2) .014(2) -.015(3)
C105 .049(3) .058(4) .064(4) -.009(2) .007(2) -.026(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1 O1 . 1.629(3) yes
Si1 O3 . 1.632(3) yes
Si1 O5 . 1.613(3) yes
Si1 C10 . 1.826(4) ?
Si2 O1 . 1.636(3) yes
Si2 O2 . 1.626(3) yes
Si2 O6 . 1.617(2) yes
Si2 C20 . 1.828(4) ?
Si3 O2 . 1.634(3) yes
Si3 O3 . 1.635(3) yes
Si3 O4 . 1.619(2) yes
Si3 C30 . 1.825(4) ?
Si4 O4 . 1.630(2) yes
Si4 O8 . 1.618(3) yes
Si4 O9 . 1.621(3) yes
Si4 C40 . 1.839(4) ?
Si5 O5 . 1.622(2) yes
Si5 O8 . 1.613(3) yes
Si5 O10 . 1.611(3) yes
Si5 C50 . 1.823(4) ?
Si6 O6 . 1.624(2) yes
Si6 O9 . 1.624(3) yes
Si6 O11 . 1.609(3) yes
Si6 C60 . 1.828(4) ?
Si7 O7 . 1.590(3) yes
Si7 O10 . 1.618(3) yes
Si7 O11 . 1.625(3) yes
Si7 C70 . 1.833(4) ?
Si10 O7 . 1.634(3) yes
Si10 C101 . 1.842(4) ?
Si10 C102 . 1.851(5) ?
Si10 C100 . 1.865(4) ?
C10 C14 . 1.533(5) ?
C10 C11 . 1.535(5) ?
C11 C12 . 1.538(5) ?
C12 C13 . 1.539(6) ?
C13 C14 . 1.540(5) ?
C20 C21 . 1.531(5) ?
C20 C24 . 1.544(5) ?
C21 C22 . 1.537(5) ?
C22 C23 . 1.476(6) ?
C23 C24 . 1.518(6) ?
C30 C31 . 1.540(6) ?
C30 C34 . 1.558(5) ?
C31 C32 . 1.518(5) ?
C32 C33 . 1.506(6) ?
C33 C34 . 1.489(6) ?
C40 C44 . 1.516(5) ?
C40 C41 . 1.541(5) ?
C41 C42 . 1.523(6) ?
C42 C43 . 1.514(7) ?
C43 C44 . 1.525(6) ?
C50 C54 . 1.558(5) ?
C50 C51 . 1.575(5) ?
C51 C56 . 1.526(14) ?
C51 C52 . 1.555(7) ?
C52 C53 . 1.465(7) ?
C56 C53 . 1.451(14) ?
C53 C54 . 1.534(6) ?
C60 C64 . 1.556(5) ?
C60 C61 . 1.562(5) ?
C61 C62 . 1.510(5) ?
C62 C63 . 1.504(6) ?
C63 C64 . 1.508(5) ?
C70 C74 . 1.531(5) ?
C70 C71 . 1.542(5) ?
C71 C72 . 1.536(6) ?
C72 C73 . 1.460(6) ?
C73 C74 . 1.517(6) ?
C100 C105 . 1.531(6) ?
C100 C104 . 1.541(6) ?
C100 C103 . 1.545(6) ?