#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006106.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_2006106
_journal_name_full  'Acta Crystallographica'
_journal_year  1997
_journal_volume  C53
_journal_page_first  612
_journal_page_last  615
_publ_section_title
;
A Diastereomeric Pair of Cyclophane Derivatives: Planar Chiral and
meso-Dimethylbis([2.2]paracyclophan-4-yl)silane, C~34~H~36~Si
;
loop_
_publ_author_name
 'Jones, Peter G.'
 'Ernst, Ludger'
 'Dix, Ina'
 'Wittkowski, Lars'
_chemical_formula_sum  'C34 H36 Si'
_chemical_formula_weight  472.72
_chemical_melting_point  '180 (dec.)'
_symmetry_cell_setting  monoclinic
_symmetry_space_group_name_H-M  'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
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'
_cell_length_a  13.941(2)
_cell_length_b  17.694(2)
_cell_length_c  10.4379(14)
_cell_angle_alpha  90
_cell_angle_beta  93.089(10)
_cell_angle_gamma  90
_cell_volume  2571.0(6)
_cell_formula_units_Z  4
_cell_measurement_temperature  173(2)
_exptl_crystal_density_diffrn  1.221
_diffrn_ambient_temperature  173(2)
_refine_ls_R_factor_obs   .0457
_refine_ls_wR_factor_obs   .1034
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
 Si  .27173(5)  .56860(3)  .79170(6)  .0268(2) Uani d . 1 . Si
 C1  .4387(2)  .34671(15)  .7966(3)  .0455(7) Uani d . 1 . C
 H1A  .4658(2)  .35096(15)  .7111(3)  .055 Uiso calc R 1 . H
 H1B  .4839(2)  .31643(15)  .8520(3)  .055 Uiso calc R 1 . H
 C2  .4298(2)  .42868(15)  .8563(2)  .0371(6) Uani d . 1 . C
 H2A  .4878(2)  .43951(15)  .9121(2)  .045 Uiso calc R 1 . H
 H2B  .4265(2)  .46648(15)  .7862(2)  .045 Uiso calc R 1 . H
 C3  .3414(2)  .43613(13)  .9340(2)  .0288(5) Uani d . 1 . C
 C4  .2618(2)  .48144(12)  .8940(2)  .0262(5) Uani d . 1 . C
 C5  .1716(2)  .45895(12)  .9329(2)  .0293(6) Uani d . 1 . C
 H5  .1170(2)  .48846(12)  .9070(2)  .035 Uiso calc R 1 . H
 C6  .1586(2)  .39453(13) 1.0085(2)  .0313(6) Uani d . 1 . C
 C7  .2405(2)  .36454(13) 1.0703(2)  .0343(6) Uani d . 1 . C
 H7  .2347(2)  .32944(13) 1.1383(2)  .041 Uiso calc R 1 . H
 C8  .3306(2)  .38529(13) 1.0338(2)  .0327(6) Uani d . 1 . C
 H8  .3860(2)  .36451(13) 1.0776(2)  .039 Uiso calc R 1 . H
 C9  .0650(2)  .35141(15) 1.0044(2)  .0410(7) Uani d . 1 . C
 H9A  .0114(2)  .38720(15)  .9857(2)  .049 Uiso calc R 1 . H
 H9B  .0562(2)  .32922(15) 1.0901(2)  .049 Uiso calc R 1 . H
 C10  .0593(2)  .2861(2)  .9010(3)  .0486(7) Uani d . 1 . C
 H10A  .0429(2)  .2381(2)  .9433(3)  .058 Uiso calc R 1 . H
 H10B  .0071(2)  .2977(2)  .8358(3)  .058 Uiso calc R 1 . H
 C11  .1519(2)  .27604(13)  .8350(2)  .0348(6) Uani d . 1 . C
 C12  .2258(2)  .23146(13)  .8867(2)  .0355(6) Uani d . 1 . C
 H12  .2113(2)  .19005(13)  .9403(2)  .043 Uiso calc R 1 . H
 C13  .3207(2)  .24608(13)  .8619(2)  .0366(6) Uani d . 1 . C
 H13  .3703(2)  .21499(13)  .8990(2)  .044 Uiso calc R 1 . H
 C14  .3437(2)  .30610(13)  .7828(2)  .0335(6) Uani d . 1 . C
 C15  .2681(2)  .33848(13)  .7093(2)  .0324(6) Uani d . 1 . C
 H15  .2816(2)  .37114(13)  .6404(2)  .039 Uiso calc R 1 . H
 C16  .1743(2)  .32395(13)  .7350(2)  .0343(6) Uani d . 1 . C
 H16  .1240(2)  .34689(13)  .6838(2)  .041 Uiso calc R 1 . H
 C17  .1610(2)  .62642(14)  .8080(2)  .0388(6) Uani d . 1 . C
 H17A  .1693(4)  .6759(3)  .7678(12)  .047 Uiso calc R 1 . H
 H17B  .1496(6)  .6333(7)  .8991(2)  .047 Uiso calc R 1 . H
 H17C  .1059(2)  .6004(4)  .7655(12)  .047 Uiso calc R 1 . H
 C18  .3750(2)  .62484(14)  .8620(2)  .0400(6) Uani d . 1 . C
 H18A  .4345(2)  .5959(4)  .8558(13)  .048 Uiso calc R 1 . H
 H18B  .3648(5)  .6357(7)  .9524(4)  .048 Uiso calc R 1 . H
 H18C  .3799(7)  .6724(4)  .8148(9)  .048 Uiso calc R 1 . H
 C1'  .3805(2)  .69193(14)  .5048(3)  .0431(7) Uani d . 1 . C
 H1'1  .3626(2)  .72138(14)  .5806(3)  .052 Uiso calc R 1 . H
 H1'2  .4279(2)  .72198(14)  .4593(3)  .052 Uiso calc R 1 . H
 C2'  .4291(2)  .61538(13)  .5521(2)  .0352(6) Uani d . 1 . C
 H2'1  .4852(2)  .60493(13)  .5006(2)  .042 Uiso calc R 1 . H
 H2'2  .4525(2)  .62088(13)  .6428(2)  .042 Uiso calc R 1 . H
 C3'  .3602(2)  .54932(12)  .5404(2)  .0272(5) Uani d . 1 . C
 C4'  .2817(2)  .53918(11)  .6189(2)  .0249(5) Uani d . 1 . C
 C5'  .2007(2)  .50283(12)  .5630(2)  .0268(5) Uani d . 1 . C
 H5'  .1462(2)  .49710(12)  .6129(2)  .032 Uiso calc R 1 . H
 C6'  .1954(2)  .47463(12)  .4385(2)  .0298(6) Uani d . 1 . C
 C7'  .2814(2)  .46850(13)  .3793(2)  .0340(6) Uani d . 1 . C
 H7'  .2852(2)  .43835(13)  .3044(2)  .041 Uiso calc R 1 . H
 C8'  .3615(2)  .50595(13)  .4286(2)  .0337(6) Uani d . 1 . C
 H8'  .4196(2)  .50224(13)  .3854(2)  .040 Uiso calc R 1 . H
 C9'  .1008(2)  .46465(14)  .3640(2)  .0373(6) Uani d . 1 . C
 H9'1  .0493(2)  .45926(14)  .4250(2)  .045 Uiso calc R 1 . H
 H9'2  .1029(2)  .41738(14)  .3135(2)  .045 Uiso calc R 1 . H
 C10'  .0750(2)  .53267(14)  .2699(2)  .0396(6) Uani d . 1 . C
 H10C  .0835(2)  .51638(14)  .1805(2)  .048 Uiso calc R 1 . H
 H10D  .0067(2)  .54649(14)  .2770(2)  .048 Uiso calc R 1 . H
 C11'  .1369(2)  .60102(14)  .2993(2)  .0344(6) Uani d . 1 . C
 C12'  .2206(2)  .61319(15)  .2353(2)  .0398(6) Uani d . 1 . C
 H12'  .2253(2)  .59421(15)  .1507(2)  .048 Uiso calc R 1 . H
 C13'  .2966(2)  .65239(15)  .2929(2)  .0415(7) Uani d . 1 . C
 H13'  .3529(2)  .66029(15)  .2473(2)  .050 Uiso calc R 1 . H
 C14'  .2923(2)  .68062(13)  .4171(2)  .0369(6) Uani d . 1 . C
 C15'  .2016(2)  .68358(13)  .4669(2)  .0354(6) Uani d . 1 . C
 H15'  .1923(2)  .71278(13)  .5415(2)  .043 Uiso calc R 1 . H
 C16'  .1246(2)  .64442(13)  .4088(2)  .0362(6) Uani d . 1 . C
 H16'  .0633(2)  .64720(13)  .4439(2)  .043 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
 Si  .0355(4)  .0214(3)  .0231(3)  -.0008(3)  -.0026(3)  -.0013(3)
 C1  .044(2)  .049(2)  .045(2)  .0154(14)  .0092(13)  .0088(13)
 C2  .0343(14)  .0394(15)  .0372(14)  .0001(12)  -.0023(11)  .0100(12)
 C3  .0369(14)  .0276(12)  .0214(11)  -.0036(11)  -.0044(10)  -.0010(10)
 C4  .0360(14)  .0245(12)  .0177(10)  -.0022(10)  -.0034(10)  -.0051(9)
 C5  .0397(15)  .0257(12)  .0224(12)  .0040(11)  .0024(10)  -.0042(10)
 C6  .043(2)  .0298(13)  .0219(12)  .0004(12)  .0095(11)  -.0032(10)
 C7  .057(2)  .0294(13)  .0164(11)  -.0020(12)  .0047(11)  .0000(10)
 C8  .043(2)  .0311(13)  .0227(12)  .0007(12)  -.0098(11)  -.0002(10)
 C9  .043(2)  .041(2)  .0408(15)  -.0003(13)  .0145(12)  .0071(12)
 C10  .045(2)  .045(2)  .055(2)  -.0117(14)  .0003(14)  .0025(14)
 C11  .046(2)  .0276(13)  .0299(13)  -.0033(11)  -.0050(12)  -.0055(11)
 C12  .059(2)  .0239(13)  .0231(12)  -.0023(12)  .0015(12)  -.0023(10)
 C13  .054(2)  .0273(13)  .0274(13)  .0154(13)  -.0036(12)  -.0013(11)
 C14  .043(2)  .0323(14)  .0258(12)  .0115(12)  .0059(11)  -.0039(11)
 C15  .056(2)  .0241(13)  .0174(11)  .0036(12)  .0017(11)  -.0012(10)
 C16  .049(2)  .0259(13)  .0268(12)  .0031(12)  -.0096(12)  -.0054(10)
 C17  .053(2)  .0313(14)  .0323(14)  .0052(12)  .0030(12)  -.0011(11)
 C18  .053(2)  .0318(14)  .0338(14)  -.0102(12)  -.0069(12)  -.0031(11)
 C1'  .045(2)  .0301(14)  .054(2)  -.0077(12)  -.0037(13)  .0097(12)
 C2'  .0321(14)  .0381(14)  .0351(13)  -.0016(12)  -.0001(11)  .0086(11)
 C3'  .0296(13)  .0244(12)  .0272(12)  .0055(10)  -.0022(10)  .0075(10)
 C4'  .0312(13)  .0166(11)  .0266(12)  .0019(10)  -.0018(10)  .0040(9)
 C5'  .0331(14)  .0211(11)  .0262(12)  -.0018(10)  .0028(10)  .0036(10)
 C6'  .044(2)  .0182(11)  .0263(12)  -.0013(11)  -.0044(11)  .0007(10)
 C7'  .046(2)  .0307(13)  .0253(12)  .0089(12)  .0000(11)  -.0027(11)
 C8'  .0363(15)  .0360(14)  .0291(13)  .0113(12)  .0037(11)  .0039(11)
 C9'  .045(2)  .0364(14)  .0303(13)  -.0044(12)  -.0038(12)  -.0048(11)
 C10'  .039(2)  .044(2)  .0350(14)  .0041(12)  -.0086(12)  -.0005(12)
 C11'  .0359(14)  .0351(14)  .0314(13)  .0091(11)  -.0051(11)  .0081(11)
 C12'  .042(2)  .048(2)  .0289(13)  .0069(13)  -.0028(12)  .0128(12)
 C13'  .040(2)  .045(2)  .0397(15)  -.0023(13)  .0036(13)  .0209(13)
 C14'  .045(2)  .0217(12)  .0433(15)  -.0007(11)  -.0032(13)  .0130(11)
 C15'  .045(2)  .0218(12)  .0392(14)  .0064(11)  -.0042(12)  .0041(11)
 C16'  .037(2)  .0315(14)  .0400(14)  .0101(12)  -.0010(12)  .0074(12)
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
 Si C17 . 1.868(2) ?
 Si C18 . 1.868(2) ?
 Si C4 . 1.885(2) ?
 Si C4' . 1.889(2) ?
 C1 C14 . 1.507(4) ?
 C1 C2 . 1.586(4) ?
 C2 C3 . 1.517(3) ?
 C3 C8 . 1.391(3) ?
 C3 C4 . 1.414(3) ?
 C4 C5 . 1.400(3) ?
 C5 C6 . 1.404(3) ?
 C6 C7 . 1.387(3) ?
 C6 C9 . 1.511(3) ?
 C7 C8 . 1.381(3) ?
 C9 C10 . 1.580(4) ?
 C10 C11 . 1.507(3) ?
 C11 C12 . 1.384(3) ?
 C11 C16 . 1.393(3) ?
 C12 C13 . 1.385(3) ?
 C13 C14 . 1.393(3) ?
 C14 C15 . 1.393(3) ?
 C15 C16 . 1.373(3) ?
 C1' C14' . 1.506(3) ?
 C1' C2' . 1.582(3) ?
 C2' C3' . 1.513(3) ?
 C3' C8' . 1.397(3) ?
 C3' C4' . 1.414(3) ?
 C4' C5' . 1.400(3) ?
 C5' C6' . 1.390(3) ?
 C6' C7' . 1.382(3) ?
 C6' C9' . 1.505(3) ?
 C7' C8' . 1.375(3) ?
 C9' C10' . 1.582(3) ?
 C10' C11' . 1.508(3) ?
 C11' C12' . 1.392(3) ?
 C11' C16' . 1.395(3) ?
 C12' C13' . 1.377(3) ?
 C13' C14' . 1.393(3) ?
 C14' C15' . 1.394(3) ?
 C15' C16' . 1.389(3) ?