
###########################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
###########################################################################
#
#  This CIF contains data generated directly from one or more entries in
#  the Cambridge Structural Database and will include bibliographic, 
#  chemical, crystal, experimental, refinement, and atomic coordinate data,
#  as available.
#     
#  Copyright  2013  The Cambridge Crystallographic Data Centre
# 
#  This CIF is provided on the understanding that it is used for bona fide 
#  research purposes only.  It may contain copyright material of the CCDC
#  or of third parties, and may not be copied or further disseminated in 
#  any form, whether machine-readable or not, except for the purpose of 
#  generating routine backup copies on your local computer system.
# 
#  For further information about the CCDC, data deposition and data 
#  retrieval see <www.ccdc.cam.ac.uk>. Bona fide researchers may freely 
#  download  Mercury and enCIFer from this site to visualise CIF-encoded 
#  structures and to carry out CIF format checking respectively.
#
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data_CSD_CIF_BAPRIU
_audit_creation_date 2003-09-24
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD BAPRIU
_database_code_depnum_ccdc_archive 'CCDC 198174'
_chemical_formula_sum 'C20 H44 Cl4 N4 O4 Si4'
_chemical_formula_moiety
;
C20 H44 Cl4 N4 O4 Si4
;
_journal_coden_Cambridge 261
_journal_volume 6
_journal_year 2003
_journal_page_first 117
_journal_name_full 'Comptes Rendus Chimie '
loop_
_publ_author_name
"M.Veith"
"A.Rammo"
"J.Huppert"
"J.David"
_chemical_name_systematic
;
1,4,10,13-Tetra-t-butyl-7,7,15,15-tetrachloro-6,8,14,16-tetraoxa-1,4,10,13-tet
raaza-5,7,9,15-tetrasila-dispiro(4.3.4.3)hexadecane
;
_chemical_melting_point 488.15
_cell_volume    819.594
_exptl_crystal_colour 'colorless'
_exptl_crystal_density_diffrn 1.335
_exptl_special_details
;
Melts with decomposition.
isostructural with the Br analogue

;
_exptl_crystal_preparation 'toluene'
_diffrn_ambient_temperature 293
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.0449
_refine_ls_wR_factor_gt 0.0449
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_Int_Tables_number 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
_cell_length_a 9.708(2)
_cell_length_b 10.062(2)
_cell_length_c 10.464(2)
_cell_angle_alpha 97.08(3)
_cell_angle_beta 116.58(3)
_cell_angle_gamma 108.98(3)
_cell_formula_units_Z 1
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Cl 0.99
N 0.68
O 0.68
Si 1.20
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si1 Si 0.09926(7) 0.33443(6) 0.43204(7)
Si2 Si -0.22857(8) 0.31685(6) 0.44401(8)
Cl1 Cl -0.27791(9) 0.20517(7) 0.57932(10)
Cl2 Cl -0.44407(8) 0.22325(8) 0.23740(9)
O1 O -0.0799(2) 0.29441(19) 0.4308(2)
O2 O 0.1890(2) 0.51584(17) 0.4932(2)
N1 N 0.0787(3) 0.2630(2) 0.2652(3)
N2 N 0.2175(3) 0.2521(2) 0.5327(3)
C1 C 0.1472(4) 0.1501(3) 0.2807(3)
H1 H 0.19740 0.14770 0.21890
H2 H 0.05680 0.05270 0.24870
C2 C 0.2794(4) 0.1930(4) 0.4432(3)
H3 H 0.29640 0.10740 0.46720
H4 H 0.38710 0.26780 0.46540
C3 C -0.0353(3) 0.2588(3) 0.1126(3)
C4 C -0.0775(4) 0.3922(3) 0.1239(4)
H5 H -0.13190 0.38760 0.18160
H6 H -0.15280 0.39040 0.02460
H7 H 0.02570 0.48210 0.17260
C5 C 0.0535(4) 0.2698(4) 0.0209(4)
H8 H 0.08130 0.18710 0.01290
H9 H 0.15600 0.36040 0.07070
H10 H -0.02160 0.26880 -0.07820
C6 C -0.2025(4) 0.1166(3) 0.0308(4)
H11 H -0.17790 0.03190 0.02300
H12 H -0.27480 0.11720 -0.06840
H13 H -0.25910 0.11180 0.08650
C7 C 0.3091(3) 0.2752(3) 0.6956(3)
C8 C 0.3049(6) 0.1293(4) 0.7249(5)
H14 H 0.35800 0.09150 0.68080
H15 H 0.18870 0.05870 0.68070
H16 H 0.36520 0.14600 0.83160
C9 C 0.4952(4) 0.3885(4) 0.7696(4)
H17 H 0.54980 0.35240 0.72600
H18 H 0.55370 0.40310 0.87590
H19 H 0.49850 0.48100 0.75310
C10 C 0.2237(5) 0.3348(4) 0.7656(4)
H20 H 0.22590 0.42640 0.74710
H21 H 0.28390 0.35160 0.87230
H22 H 0.10760 0.26390 0.72130
O2A O -0.1890(2) 0.48416(17) 0.5068(2)
Si1A Si -0.09926(7) 0.66557(6) 0.56796(7)
O1A O 0.0799(2) 0.70559(19) 0.5692(2)
Si2A Si 0.22857(8) 0.68315(6) 0.55599(8)
Cl1A Cl 0.27791(9) 0.79483(7) 0.42068(10)
Cl2A Cl 0.44407(8) 0.77675(8) 0.76260(9)
N1A N -0.0787(3) 0.7370(2) 0.7348(3)
C1A C -0.1472(4) 0.8499(3) 0.7193(3)
H1A H -0.19740 0.85230 0.78110
H2A H -0.05680 0.94730 0.75130
C2A C -0.2794(4) 0.8070(4) 0.5568(3)
N2A N -0.2175(3) 0.7479(2) 0.4673(3)
C7A C -0.3091(3) 0.7248(3) 0.3044(3)
C8A C -0.3049(6) 0.8707(4) 0.2751(5)
H14A H -0.35800 0.90850 0.31920
H15A H -0.18870 0.94130 0.31930
H16A H -0.36520 0.85400 0.16840
C9A C -0.4952(4) 0.6115(4) 0.2304(4)
H17A H -0.54980 0.64760 0.27400
H18A H -0.55370 0.59690 0.12410
H19A H -0.49850 0.51900 0.24690
C10A C -0.2237(5) 0.6652(4) 0.2344(4)
H20A H -0.22590 0.57360 0.25290
H21A H -0.28390 0.64840 0.12770
H22A H -0.10760 0.73610 0.27870
H3A H -0.29640 0.89260 0.53280
H4A H -0.38710 0.73220 0.53460
C3A C 0.0353(3) 0.7412(3) 0.8874(3)
C4A C 0.0775(4) 0.6078(3) 0.8761(4)
H5A H 0.13190 0.61240 0.81840
H6A H 0.15280 0.60960 0.97540
H7A H -0.02570 0.51790 0.82740
C5A C -0.0535(4) 0.7302(4) 0.9791(4)
H8A H -0.08130 0.81290 0.98710
H9A H -0.15600 0.63960 0.92930
H10A H 0.02160 0.73120 1.07820
C6A C 0.2025(4) 0.8834(3) 0.9692(4)
H11A H 0.17790 0.96810 0.97700
H12A H 0.27480 0.88280 1.06840
H13A H 0.25910 0.88820 0.91350
#END
