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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/09/2000900.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2000900
loop_
_publ_author_name
'Jones, P. G.'
'Kirby, A. J.'
'Parker, J. K.'
_publ_section_title
;
 Bond length and reactivity. The effect of β-silicon. Structure of the
 3,5-dinitrobenzoate ester of
 trans-2-(dimethylphenylsilyl)cyclohexanol
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              868
_journal_page_last               871
_journal_paper_doi               10.1107/S0108270191012283
_journal_volume                  48
_journal_year                    1992
_chemical_formula_sum            'C21 H24 N2 O6 Si'
_chemical_formula_weight         428.52
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.32(2)
_cell_angle_beta                 90.73(2)
_cell_angle_gamma                90.24(2)
_cell_formula_units_Z            4
_cell_length_a                   7.9566(14)
_cell_length_b                   13.110(3)
_cell_length_c                   20.844(5)
_cell_volume                     2160.8(8)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_exptl_absorpt_coefficient_mu    0.14
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_F_000             904
_cod_data_source_file            ha0063.cif
_cod_data_source_block           ha0063a
_cod_original_cell_volume        2157
_cod_original_formula_sum        'C21 H24 N2 O6 Si1'
_cod_database_code               2000900
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -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
Si(1) 1.08570(10) .27326(5) .56475(3) .0540(10)
C(1) 1.2454(3) .3786(2) .57510(10) .0720(10)
C(2) 1.1760(4) .1499(2) .58480(10) .0810(10)
C(3) .6437(3) .1678(2) .51810(10) .0460(10)
C(11) .9117(3) .3147(2) .62300(10) .0470(10)
C(12) .7536(3) .2488(2) .61980(10) .0470(10)
C(13) .6250(3) .2863(2) .66960(10) .0590(10)
C(14) .6999(4) .2912(2) .73760(10) .0680(10)
C(15) .8550(4) .3586(2) .74360(10) .0660(10)
C(16) .9825(3) .3215(2) .69320(10) .0640(10)
C(21) .5528(3) .1894(2) .45750(10) .0420(10)
C(22) .5040(3) .1062(2) .41370(10) .0500(10)
C(23) .4141(3) .1251(2) .35920(10) .0520(10)
C(24) .3713(3) .2219(2) .34580(10) .0540(10)
C(25) .4245(3) .3022(2) .38950(10) .0490(10)
C(26) .5147(3) .2884(2) .44490(10) .0460(10)
C(31) 1.0141(3) .2565(2) .47760(10) .0550(10)
C(32) 1.0016(3) .1604(2) .44170(10) .0670(10)
C(33) .9478(4) .1492(3) .3777(2) .0830(10)
C(34) .9071(4) .2334(3) .34780(10) .0850(10)
C(35) .9197(4) .3295(3) .38090(10) .0830(10)
C(36) .9714(3) .3405(2) .44560(10) .0710(10)
O(1) .6735(2) .25440(10) .55610(10) .0490(10)
O(2) .6817(2) .08350(10) .52970(10) .0650(10)
O(3) .4250(4) -.0461(2) .31890(10) .1040(10)
O(4) .2563(3) .0524(2) .27160(10) .1020(10)
O(5) .3963(3) .4757(2) .41990(10) .0920(10)
O(6) .3249(3) .4184(2) .32290(10) .1070(10)
N(1) .3594(3) .0367(2) .31340(10) .0730(10)
N(2) .3796(3) .4063(2) .37660(10) .0690(10)
Si(1') -.12826(8) .21005(5) -.02580(3) .0490(10)
C(1') -.2799(3) .1014(2) -.02270(10) .0690(10)
C(2') -.2269(3) .3203(2) -.06090(10) .0680(10)
C(3') .3274(3) .3356(2) .00750(10) .0470(10)
C(11') .0489(3) .1596(2) -.07980(10) .0440(10)
C(12') .1997(3) .2307(2) -.08370(10) .0450(10)
C(13') .3331(3) .1871(2) -.13000(10) .0560(10)
C(14') .2606(3) .1576(2) -.19780(10) .0650(10)
C(15') .1143(3) .0842(2) -.19600(10) .0640(10)
C(16') -.0192(3) .1280(2) -.14950(10) .0570(10)
C(21') .4148(3) .3282(2) .07110(10) .0440(10)
C(22') .4825(3) .4166(2) .10510(10) .0510(10)
C(23') .5628(3) .4082(2) .16370(10) .0520(10)
C(24') .5816(3) .3169(2) .18930(10) .0520(10)
C(25') .5158(3) .2308(2) .15390(10) .0470(10)
C(26') .4313(3) .2344(2) .09560(10) .0450(10)
C(31') -.0560(3) .2542(2) .05940(10) .0500(10)
C(32') -.0400(3) .3571(2) .08210(10) .0640(10)
C(33') .0149(4) .3890(3) .14460(10) .0790(10)
C(34') .0527(4) .3186(3) .18610(10) .0850(10)
C(35') .0373(4) .2158(3) .16580(10) .0790(10)
C(36') -.0162(3) .1839(2) .10310(10) .0640(10)
O(1') .2786(2) .24310(10) -.01880(10) .0490(10)
O(2') .3079(3) .41440(10) -.01560(10) .0700(10)
O(3') .6381(4) .5787(2) .17490(10) .1080(10)
O(4') .6929(3) .4929(2) .25400(10) .1040(10)
O(5') .4816(3) .0556(2) .14660(10) .1060(10)
O(6') .6139(3) .12900(10) .22980(10) .0750(10)
N(1') .6366(3) .5005(2) .20030(10) .0710(10)
N(2') .5384(3) .1309(2) .17850(10) .0630(10)
H(1A) 1.3377 .3613 .5468 ?
H(1B) 1.1949 .4411 .5645 ?
H(1C) 1.2855 .3877 .6191 ?
H(2A) 1.2638 .1291 .5550 ?
H(2B) 1.2209 .1580 .6281 ?
H(2C) 1.0891 .0985 .5813 ?
H(11) .8782 .3827 .6155 ?
H(12) .7836 .1792 .6247 ?
H(13A) .5284 .2418 .6653 ?
H(13B) .5898 .3539 .6619 ?
H(14A) .7311 .2233 .7461 ?
H(14B) .6185 .3168 .7690 ?
H(15A) .9036 .3611 .7862 ?
H(15B) .8222 .4269 .7365 ?
H(16A) 1.0793 .3657 .6972 ?
H(16B) 1.0178 .2540 .7010 ?
H(22) .5319 .0374 .4215 ?
H(24) .3079 .2330 .3077 ?
H(26) .5489 .3462 .4746 ?
H(32) 1.0331 .1011 .4623 ?
H(33) .9369 .0819 .3547 ?
H(34) .8706 .2250 .3033 ?
H(35) .8929 .3888 .3586 ?
H(36) .9786 .4077 .4691 ?
H(1A') -.3727 .1240 .0041 ?
H(1B') -.3205 .0782 -.0655 ?
H(1C') -.2236 .0461 -.0049 ?
H(2A') -.3170 .3467 -.0338 ?
H(2B') -.1438 .3730 -.0632 ?
H(2C') -.2700 .2983 -.1035 ?
H(11') .0903 .0983 -.0638 ?
H(12') .1623 .2958 -.0953 ?
H(13') .3799 .1273 -.1140 ?
H(13'') .4215 .2368 .1316 ?
H(14') .3460 .1274 -.2259 ?
H(14'') .2211 .2184 -.2149 ?
H(15') .1552 .0219 -.1813 ?
H(15'') .0671 .0679 -.2386 ?
H(16') -.0644 .1881 -.1657 ?
H(16'') -.1091 .0793 -.1481 ?
H(22') .4747 .4818 .0883 ?
H(24') .6380 .3131 .2300 ?
H(26') .3848 .1730 .0726 ?
H(32') -.0668 .4074 .0534 ?
H(33') .0258 .4608 .1593 ?
H(34') .0920 .3407 .2292 ?
H(35') .0629 .1661 .1951 ?
H(36') -.0272 .1121 .0887 ?
