#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/12/8101250.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_8101250
loop_
_publ_author_name
'Kempe, Rhett'
_publ_section_title
;
Crystal structure of 1,1,5,5-tetrakis[bis(trimethylsilyl)amido]-4,
8-diphenyl-2,6-dioxa-1,5-distannacyclooctane---cyclohexane (1/0.75), 
C₄₉H₁₀₈N₄O₂Si₈Sn₂
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              277
_journal_page_last               278
_journal_volume                  215
_journal_year                    2000
_chemical_formula_sum            'C49 H108 N4 O2 Si8 Sn2'
_chemical_formula_weight         1247.49
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                110.570(14)
_cell_angle_beta                 97.570(14)
_cell_angle_gamma                91.280(14)
_cell_formula_units_Z            1
_cell_length_a                   10.5940(13)
_cell_length_b                   12.548(2)
_cell_length_c                   12.948(2)
_cell_measurement_temperature    473(2)
_cell_volume                     1593.1(4)
_diffrn_ambient_temperature      473(2)
_exptl_crystal_density_diffrn    1.300
_refine_ls_R_factor_obs          0.0407
_refine_ls_wR_factor_obs         0.1174
_cod_database_code               8101250
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_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_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
C1 C 0.1649(5) -0.0205(5) -0.0565(4) 0.0346(13) Uani 1 d . .
H1A H 0.1465(5) -0.0911(5) -0.0448(4) 0.041 Uiso 1 calc R .
H1B H 0.2564(5) -0.0106(5) -0.0544(4) 0.041 Uiso 1 calc R .
C2 C -0.0978(5) 0.0282(5) 0.1691(4) 0.0311(12) Uani 1 d . .
H2A H -0.0082(5) 0.0512(5) 0.1758(4) 0.037 Uiso 1 calc R .
H2B H -0.1035(5) -0.0465(5) 0.1754(4) 0.037 Uiso 1 calc R .
C3 C -0.1549(5) 0.1123(5) 0.2623(4) 0.0338(13) Uani 1 d . .
C4 C -0.1958(6) 0.0793(5) 0.3437(5) 0.0395(14) Uani 1 d . .
H4 H -0.1847(6) 0.0053(5) 0.3415(5) 0.047 Uiso 1 calc R .
C5 C -0.2523(6) 0.1516(6) 0.4278(5) 0.046(2) Uani 1 d . .
H5 H -0.2789(6) 0.1263(6) 0.4814(5) 0.056 Uiso 1 calc R .
C6 C -0.2699(6) 0.2614(6) 0.4334(6) 0.056(2) Uani 1 d . .
H6 H -0.3090(6) 0.3105(6) 0.4902(6) 0.067 Uiso 1 calc R .
C7 C -0.2288(7) 0.2985(6) 0.3536(6) 0.055(2) Uani 1 d . .
H7 H -0.2396(7) 0.3729(6) 0.3569(6) 0.066 Uiso 1 calc R .
C8 C -0.1717(6) 0.2244(6) 0.2688(5) 0.046(2) Uani 1 d . .
H8 H -0.1441(6) 0.2497(6) 0.2155(5) 0.055 Uiso 1 calc R .
C9 C 0.4332(7) -0.1681(6) 0.0649(6) 0.052(2) Uani 1 d . .
H9A H 0.4071(7) -0.2426(6) 0.0631(6) 0.078 Uiso 1 calc R .
H9B H 0.5243(7) -0.1612(6) 0.0687(6) 0.078 Uiso 1 calc R .
H9C H 0.3931(7) -0.1575(6) -0.0014(6) 0.078 Uiso 1 calc R .
C10 C 0.4399(6) 0.0810(5) 0.1850(5) 0.0390(14) Uani 1 d . .
H10A H 0.3960(6) 0.0903(5) 0.1192(5) 0.059 Uiso 1 calc R .
H10B H 0.5301(6) 0.0826(5) 0.1827(5) 0.059 Uiso 1 calc R .
H10C H 0.4224(6) 0.1420(5) 0.2499(5) 0.059 Uiso 1 calc R .
C11 C 0.4746(7) -0.0684(6) 0.3203(6) 0.055(2) Uani 1 d . .
H11A H 0.4483(7) -0.1394(6) 0.3264(6) 0.082 Uiso 1 calc R .
H11B H 0.4570(7) -0.0062(6) 0.3842(6) 0.082 Uiso 1 calc R .
H11C H 0.5644(7) -0.0657(6) 0.3167(6) 0.082 Uiso 1 calc R .
C12 C 0.0785(7) 0.4247(5) 0.2675(6) 0.048(2) Uani 1 d . .
H12A H 0.0487(7) 0.4396(5) 0.3378(6) 0.072 Uiso 1 calc R .
H12B H 0.0119(7) 0.3832(5) 0.2080(6) 0.072 Uiso 1 calc R .
H12C H 0.1019(7) 0.4957(5) 0.2601(6) 0.072 Uiso 1 calc R .
C13 C 0.2760(6) 0.3105(5) 0.1238(5) 0.0440(15) Uani 1 d . .
H13A H 0.3492(6) 0.2663(5) 0.1195(5) 0.066 Uiso 1 calc R .
H13B H 0.2987(6) 0.3818(5) 0.1164(5) 0.066 Uiso 1 calc R .
H13C H 0.2089(6) 0.2691(5) 0.0647(5) 0.066 Uiso 1 calc R .
C14 C 0.3544(7) 0.4336(5) 0.3652(5) 0.049(2) Uani 1 d . .
H14A H 0.4294(7) 0.3921(5) 0.3645(5) 0.073 Uiso 1 calc R .
H14B H 0.3302(7) 0.4584(5) 0.4384(5) 0.073 Uiso 1 calc R .
H14C H 0.3719(7) 0.4989(5) 0.3456(5) 0.073 Uiso 1 calc R .
C15 C 0.2590(7) -0.2980(6) 0.2123(6) 0.056(2) Uani 1 d . .
H15A H 0.3039(7) -0.2623(6) 0.2868(6) 0.084 Uiso 1 calc R .
H15B H 0.3191(7) -0.3158(6) 0.1604(6) 0.084 Uiso 1 calc R .
H15C H 0.2126(7) -0.3669(6) 0.2066(6) 0.084 Uiso 1 calc R .
C16 C 0.0312(7) -0.1865(6) 0.2812(6) 0.054(2) Uani 1 d . .
H16A H 0.0744(7) -0.1479(6) 0.3557(6) 0.081 Uiso 1 calc R .
H16B H -0.0011(7) -0.2613(6) 0.2737(6) 0.081 Uiso 1 calc R .
H16C H -0.0384(7) -0.1438(6) 0.2661(6) 0.081 Uiso 1 calc R .
C17 C 0.0620(7) -0.2741(6) 0.0354(5) 0.050(2) Uani 1 d . .
H17A H 0.0024(7) -0.2256(6) 0.0155(5) 0.075 Uiso 1 calc R .
H17B H 0.0172(7) -0.3431(6) 0.0315(5) 0.075 Uiso 1 calc R .
H17C H 0.1235(7) -0.2925(6) -0.0153(5) 0.075 Uiso 1 calc R .
C18 C 0.1192(7) 0.3511(6) 0.5162(5) 0.045(2) Uani 1 d . .
H18A H 0.1496(7) 0.4205(6) 0.5092(5) 0.068 Uiso 1 calc R .
H18B H 0.1337(7) 0.3585(6) 0.5933(5) 0.068 Uiso 1 calc R .
H18C H 0.0295(7) 0.3364(6) 0.4887(5) 0.068 Uiso 1 calc R .
C19 C 0.1441(6) 0.0991(6) 0.4504(4) 0.0419(15) Uani 1 d . .
H19A H 0.0556(6) 0.0831(6) 0.4186(4) 0.063 Uiso 1 calc R .
H19B H 0.1530(6) 0.1100(6) 0.5282(4) 0.063 Uiso 1 calc R .
H19C H 0.1914(6) 0.0361(6) 0.4129(4) 0.063 Uiso 1 calc R .
C20 C 0.3776(6) 0.2496(6) 0.4991(5) 0.053(2) Uani 1 d . .
H20A H 0.4174(6) 0.3166(6) 0.4937(5) 0.079 Uiso 1 calc R .
H20B H 0.4209(6) 0.1841(6) 0.4610(5) 0.079 Uiso 1 calc R .
H20C H 0.3823(6) 0.2582(6) 0.5762(5) 0.079 Uiso 1 calc R .
N1 N 0.2197(4) -0.0688(4) 0.1911(3) 0.0283(10) Uani 1 d . .
N2 N 0.1878(4) 0.2160(4) 0.2932(3) 0.0277(10) Uani 1 d . .
O1 O 0.1250(4) 0.0730(3) 0.0309(3) 0.0305(8) Uani 1 d . .
Si1 Si 0.38470(14) -0.05661(14) 0.19081(13) 0.0326(4) Uani 1 d . .
Si2 Si 0.22020(15) 0.33858(13) 0.26123(12) 0.0314(4) Uani 1 d . .
Si3 Si 0.1454(2) -0.19893(13) 0.18001(13) 0.0323(4) Uani 1 d . .
Si4 Si 0.20667(15) 0.23035(14) 0.43366(11) 0.0315(4) Uani 1 d . .
Sn1 Sn 0.11069(3) 0.06137(3) 0.17871(2) 0.02233(15) Uani 1 d . .
C101 C 0.2245(10) 0.4567(9) 0.8760(9) 0.059(3) Uani 0.75 d P .
H10D H 0.1362(10) 0.4325(9) 0.8432(9) 0.070 Uiso 0.75 calc PR .
H10E H 0.2288(10) 0.4817(9) 0.9563(9) 0.070 Uiso 0.75 calc PR .
C102 C 0.3016(10) 0.3580(11) 0.8392(10) 0.069(3) Uani 0.75 d P .
H10F H 0.3044(10) 0.3184(11) 0.8916(10) 0.083 Uiso 0.75 calc PR .
H10G H 0.2613(10) 0.3055(11) 0.7670(10) 0.083 Uiso 0.75 calc PR .
C103 C 0.2621(11) 0.5493(12) 0.8483(13) 0.082(4) Uani 0.75 d P .
H10H H 0.2075(11) 0.5512(12) 0.7827(13) 0.098 Uiso 0.75 calc PR .
H10I H 0.2595(11) 0.6207(12) 0.9095(13) 0.098 Uiso 0.75 calc PR .
C104 C 0.4265(15) 0.4645(18) 0.8241(17) 0.108(6) Uani 0.75 d P .
H10J H 0.4520(15) 0.4466(18) 0.7510(17) 0.130 Uiso 0.75 calc PR .
H10K H 0.5017(15) 0.5006(18) 0.8778(17) 0.130 Uiso 0.75 calc PR .
C105 C 0.3555(24) 0.5349(16) 0.8323(22) 0.188(15) Uani 0.75 d P .
H10L H 0.4039(24) 0.6013(16) 0.8883(22) 0.226 Uiso 0.75 calc PR .
H10M H 0.3547(24) 0.5477(16) 0.7626(22) 0.226 Uiso 0.75 calc PR .
C106 C 0.4080(21) 0.3854(21) 0.8326(19) 0.138(7) Uani 0.75 d P .
H10N H 0.4627(21) 0.3852(21) 0.8988(19) 0.166 Uiso 0.75 calc PR .
H10O H 0.4344(21) 0.3265(21) 0.7693(19) 0.166 Uiso 0.75 calc PR .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.432(6) . ?
C1 C2 1.504(7) 2 ?
C2 C1 1.504(7) 2 ?
C2 C3 1.505(8) . ?
C2 Sn1 2.217(5) . ?
C3 C4 1.375(8) . ?
C3 C8 1.395(9) . ?
C4 C5 1.367(9) . ?
C5 C6 1.372(10) . ?
C6 C7 1.386(10) . ?
C7 C8 1.385(9) . ?
C9 Si1 1.879(7) . ?
C10 Si1 1.841(6) . ?
C11 Si1 1.870(6) . ?
C12 Si2 1.863(7) . ?
C13 Si2 1.868(6) . ?
C14 Si2 1.883(6) . ?
C15 Si3 1.862(7) . ?
C16 Si3 1.867(7) . ?
C17 Si3 1.860(6) . ?
C18 Si4 1.866(7) . ?
C19 Si4 1.855(6) . ?
C20 Si4 1.867(6) . ?
N1 Si3 1.748(5) . ?
N1 Si1 1.752(4) . ?
N1 Sn1 2.061(4) . ?
N2 Si4 1.747(4) . ?
N2 Si2 1.765(4) . ?
N2 Sn1 2.054(4) . ?
O1 Sn1 1.994(3) . ?
C101 C103 1.40(2) . ?
C101 C102 1.469(15) . ?
C101 C105 1.93(3) . ?
C102 C106 1.19(2) . ?
C102 C104 1.94(2) . ?
C103 C105 1.04(3) . ?
C104 C106 1.05(2) . ?
C104 C105 1.16(2) . ?
C105 C106 1.97(3) . ?
