#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001831.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_2001831
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 831
_journal_page_last 833
_publ_section_title
; ?
;
loop_
_publ_author_name
'Meervelt, L.Van.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C38 H36 Si3'
_chemical_formula_weight 576.9
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/c 1'
_symmetry_space_group_name_Hall '-P 2ybc'
_cell_length_a 11.213(2)
_cell_length_b 22.656(4)
_cell_length_c 13.397(3)
_cell_angle_alpha  90
_cell_angle_beta 110.700(10)
_cell_angle_gamma  90
_cell_volume 3183.7(11)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 30
_cell_measurement_theta_min 4
_cell_measurement_theta_max 13
_cell_measurement_temperature 289
_exptl_crystal_description 'Parallelepiped'
_exptl_crystal_colour 'Colourless with yellow fluorescence'
_exptl_crystal_size_max 0.4
_exptl_crystal_size_mid 0.3
_exptl_crystal_size_min 0.3
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.204
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 1.522
_exptl_absorpt_correction_type 'Semiempirical'
_exptl_absorpt_correction_T_min 0.5655
_exptl_absorpt_correction_T_max 0.6690
_diffrn_radiation_type 'CuK\a'
_diffrn_radiation_wavelength 1.54178
_diffrn_measurement_device 'Siemens P4-PC'
_diffrn_measurement_method '2\q-\q'
_diffrn_reflns_number 4606
_diffrn_reflns_av_R_equivalents 0.0365
_diffrn_reflns_theta_max 58
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 24
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_limit_l_max 13
_diffrn_standards_number 3
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% 0
_reflns_number_total 4352
_reflns_number_observed 3459
_reflns_observed_criterion F>4.0\s(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.0424
_refine_ls_wR_factor_obs 0.0451
_refine_ls_goodness_of_fit_obs 1.23
_refine_ls_number_reflns 3459
_refine_ls_number_parameters 406
_refine_ls_hydrogen_treatment 'refU [riding model (C-H=0.96\%A)]'
_refine_ls_weighting_scheme 'unit'
_refine_ls_shift/esd_max 0.081
_refine_diff_density_max 0.37
_refine_diff_density_min -0.17
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_atom_type_scat_source 'IntTabIV'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Si(1) .57060(10)
   .39220(10)
.71830(10)
 .0580(10)
Si(2) .42170(10)
   .37350(10)
.80190(10)
 .0550(10)
Si(3) .47120(10)
   .28750(10)
.90760(10)
 .0570(10)
C(17) .4796(6) .3965(3) .5699(3) .097(3)
C(18) .6881(4) .3303(2) .7406(4) .085(3)
C(19) .2619(4) .3564(3) .6933(4) .099(2)
C(20) .3971(4) .4405(2) .8755(3) .074(2)
C(21) .3373(4) .2707(2) .9576(4) .079(2)
C(22) .4781(5) .2238(2) .8196(4) .086(2)
C(1B) .6581(3) .4644(2) .7626(3) .0530(10)
C(2B) .6524(4) .5076(2) .6860(3) .065(2)
C(3B) .7124(4) .5614(2) .7126(3) .068(2)
C(4B) .8429(4) .6319(2) .8492(4) .075(2)
C(5B) .9083(4) .6450(2) .9506(4) .079(2)
C(6B) .9922(4) .6152(2) 1.1407(4) .080(2)
C(7B) 1.0063(4) .5734(2) 1.2186(4) .083(2)
C(8B) .9532(4) .5181(2) 1.1930(3) .071(2)
C(9B) .8208(3) .4479(2) 1.0565(3) .061(2)
C(10B) .7496(3) .4358(2) .9549(3) .056(2)
C(11B) .7814(3) .5760(2) .8175(3) .058(2)
C(12B) .9228(3) .6032(2) 1.0342(3) .063(2)
C(13B) .8817(3) .5038(2) 1.0874(3) .0540(10)
C(14B) .7315(3) .4772(2) .8700(3) .0490(10)
C(15B) .7924(3) .5329(2) .8982(3) .0490(10)
C(16B) .8659(3) .5467(2) 1.0065(3) .0510(10)
C(1) .6281(3) .2907(2) 1.0232(3) .0530(10)
C(2) .7301(4) .2549(2) 1.0226(3) .064(2)
C(3) .8447(4) .2537(2) 1.1072(4) .070(2)
C(4) .9814(4) .2870(2) 1.2885(4) .082(2)
C(5) .9989(4) .3215(2) 1.3729(4) .091(2)
C(6) .9218(6) .4005(3) 1.4631(4) .107(3)
C(7) .8272(6) .4385(3) 1.4645(4) .119(3)
C(8) .7116(5) .4401(2) 1.3815(3) .092(2)
C(9) .5711(4) .4033(2) 1.2048(3) .062(2)
C(10) .5525(3) .3676(2) 1.1206(3) .0540(10)
C(11) .8645(3) .2876(2) 1.1973(3) .063(2)
C(12) .9046(4) .3616(2) 1.3781(3) .081(2)
C(13) .6892(4) .4027(2) 1.2937(3) .066(2)
C(14) .6481(3) .3269(2) 1.1129(3) .0510(10)
C(15) .7662(3) .3257(2) 1.2010(3) .0540(10)
C(16) .7862(4) .3632(2) 1.2905(3) .062(2)
H(17A) .4182 .4279 .5553 .15(3)
H(17B) .4364 .3598 .5454 .122(19)
H(17C) .5379 .4041 .5334 .109(18)
H(18A) .7363 .3268 .8155 .12(2)
H(18B) .7449 .3383 .7029 .095(15)
H(18C) .6434 .2941 .7149 .15(2)
H(19A) .2705 .3224 .6538 .14(2)
H(19B) .2354 .3896 .6460 .17(3)
H(19C) .1993 .3487 .7254 .102(18)
H(20A) .4758 .4505 .9311 .114(19)
H(20B) .3334 .4321 .9061 .088(14)
H(20C) .3695 .4730 .8267 .103(16)
H(21A) .3300 .3022 1.0031 .13(2)
H(21B) .3550 .2344 .9971 .16(3)
H(21C) .2588 .2670 .8981 .125(19)
H(22A) .5452 .2304 .7920 .106(18)
H(22B) .3981 .2206 .7614 .14(2)
H(22C) .4944 .1880 .8605 .120(19)
H(2BA) .6050 .4993 .6123 .071(12)
H(3BA) .7061 .5894 .6572 .085(13)
H(4BA) .8366 .6610 .7954 .080(13)
H(5BA) .9468 .6833 .9682 .087(14)
H(6BA) 1.0308 .6533 1.1603 .094(15)
H(7BA) 1.0540 .5828 1.2918 .103(16)
H(8BA) .9653 .4893 1.2482 .093(15)
H(9BA) .8311 .4182 1.1100 .070(11)
H(10A) .7092 .3979 .9384 .054(10)
H(2A) .7198 .2307 .9615 .081(13)
H(3A) .9119 .2286 1.1033 .089(14)
H(4A) 1.0487 .2608 1.2883 .098(15)
H(5A) 1.0780 .3190 1.4321 .105(16)
H(6A) 1.0016 .4006 1.5218 .118(18)
H(7A) .8418 .4644 1.5244 .13(2)
H(8A) .6464 .4669 1.3839 .086(15)
H(9A) .5044 .4297 1.2055 .066(11)
H(10B) .4718 .3691 1.0629 .052(9)