# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is (c) The Royal Society of Chemistry 2008



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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  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 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk 
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
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data_ISOXCL
_database_code_depnum_ccdc_archive 'CCDC 226290'

_refine_special_details          
;
The chlorines of the CCl~3~ group were equally disordered
over two sets of equally-occupied sites. The disorder model
was refined with similarity restraints applied to C---Cl
distances and Cl---C---Cl angles.
;

_audit_creation_method           SHELXL97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C13 H20 Cl3 N O2 Si'
_chemical_formula_sum            'C13 H20 Cl3 N O2 Si'
_chemical_formula_weight         356.74
_chemical_absolute_configuration ad

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.030(2)
_cell_length_b                   10.027(2)
_cell_length_c                   22.837(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1838.8(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1366
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      23.95

_exptl_crystal_description       column
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             744
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_process_details   'SHELXTL version 6.12; Bruker, 2001)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       omega
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         .
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9295
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_av_sigmaI/netI    0.101
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         25.04
_reflns_number_total             3231
_reflns_number_gt                1948
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  
'SHELXL-97; enCIFer (CCDC, 2003); PLATON (Spek, 2003)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.007P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(8)
_refine_ls_number_reflns         3231
_refine_ls_number_parameters     209
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0488
_refine_ls_wR_factor_gt          0.0447
_refine_ls_goodness_of_fit_ref   0.77
_refine_ls_restrained_S_all      0.80
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.1213(3) -0.04550(19) 0.82037(8) 0.0352(6) Uani 1 1 d . . .
C2 C 0.2398(4) -0.0696(3) 0.86074(14) 0.0262(8) Uani 1 1 d . A .
N3 N 0.2036(3) -0.0787(2) 0.91410(11) 0.0263(6) Uani 1 1 d . . .
C4 C 0.0226(4) -0.0497(3) 0.91741(12) 0.0256(7) Uani 1 1 d . . .
C5 C -0.0335(4) -0.0487(3) 0.85310(11) 0.0352(9) Uani 1 1 d . . .
H5A H -0.0972 -0.1282 0.8438 0.042 Uiso 1 1 calc R . .
H5B H -0.1008 0.0293 0.8447 0.042 Uiso 1 1 calc R . .
C6 C 0.4135(4) -0.0815(3) 0.83589(11) 0.0316(8) Uani 1 1 d D . .
C7 C -0.0009(4) 0.0874(2) 0.94666(12) 0.0386(8) Uani 1 1 d . . .
H7A H -0.1186 0.1049 0.9525 0.046 Uiso 1 1 calc R . .
H7B H 0.0534 0.0883 0.9846 0.046 Uiso 1 1 calc R . .
O8 O 0.0694(2) 0.18704(16) 0.91009(8) 0.0412(6) Uani 1 1 d . . .
Si9 Si -0.00389(11) 0.34204(8) 0.90887(4) 0.0354(2) Uani 1 1 d . . .
C10 C 0.1313(4) 0.4304(3) 0.85525(13) 0.0390(9) Uani 1 1 d . . .
C11 C 0.1329(4) 0.3548(3) 0.79661(13) 0.0565(11) Uani 1 1 d . . .
H11A H 0.2014 0.4019 0.7690 0.085 Uiso 1 1 calc R . .
H11B H 0.0214 0.3486 0.7817 0.085 Uiso 1 1 calc R . .
H11C H 0.1768 0.2668 0.8025 0.085 Uiso 1 1 calc R . .
C12 C 0.3124(4) 0.4369(4) 0.87786(15) 0.0602(11) Uani 1 1 d . . .
H12A H 0.3804 0.4832 0.8499 0.090 Uiso 1 1 calc R . .
H12B H 0.3543 0.3481 0.8832 0.090 Uiso 1 1 calc R . .
H12C H 0.3150 0.4835 0.9146 0.090 Uiso 1 1 calc R . .
C13 C 0.0653(5) 0.5729(3) 0.84440(14) 0.0736(13) Uani 1 1 d . . .
H13A H 0.1352 0.6171 0.8164 0.110 Uiso 1 1 calc R . .
H13B H 0.0661 0.6219 0.8805 0.110 Uiso 1 1 calc R . .
H13C H -0.0464 0.5683 0.8296 0.110 Uiso 1 1 calc R . .
C14 C 0.0086(4) 0.4120(3) 0.98382(11) 0.0571(10) Uani 1 1 d . . .
H14A H 0.1225 0.4127 0.9965 0.086 Uiso 1 1 calc R . .
H14B H -0.0563 0.3581 1.0100 0.086 Uiso 1 1 calc R . .
H14C H -0.0341 0.5015 0.9838 0.086 Uiso 1 1 calc R . .
C15 C -0.2243(3) 0.3404(3) 0.88480(14) 0.0568(10) Uani 1 1 d . . .
H15A H -0.2312 0.3050 0.8458 0.085 Uiso 1 1 calc R . .
H15B H -0.2674 0.4297 0.8852 0.085 Uiso 1 1 calc R . .
H15C H -0.2884 0.2857 0.9109 0.085 Uiso 1 1 calc R . .
C16 C -0.0637(4) -0.1483(3) 0.95355(12) 0.0308(8) Uani 1 1 d . . .
C17 C -0.1365(4) -0.2201(3) 0.98428(14) 0.0418(10) Uani 1 1 d . . .
H17 H -0.1947 -0.2776 1.0089 0.050 Uiso 1 1 calc R . .
Cl1 Cl 0.5408(11) -0.1713(6) 0.8833(3) 0.0672(19) Uani 0.50 1 d PD A 1
Cl2 Cl 0.4100(7) -0.1486(4) 0.76585(15) 0.0758(13) Uani 0.50 1 d PD A 1
Cl3 Cl 0.4941(5) 0.0846(3) 0.83252(11) 0.0552(8) Uani 0.50 1 d PD A 1
Cl1' Cl 0.5568(11) -0.1267(6) 0.8895(3) 0.0535(15) Uani 0.50 1 d PD A 2
Cl2' Cl 0.4197(6) -0.2112(3) 0.78173(16) 0.0536(10) Uani 0.50 1 d PD A 2
Cl3' Cl 0.4718(6) 0.0667(3) 0.80157(11) 0.0613(10) Uani 0.50 1 d PD A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0275(13) 0.0479(15) 0.0300(13) 0.0045(12) 0.0031(12) -0.0019(12)
C2 0.026(2) 0.0216(17) 0.031(2) 0.0009(17) -0.0070(17) -0.0015(18)
N3 0.0254(16) 0.0281(14) 0.0255(16) 0.0010(15) -0.0010(13) 0.0003(13)
C4 0.0189(19) 0.0314(17) 0.0266(18) -0.0004(15) 0.0035(16) -0.0003(16)
C5 0.029(2) 0.042(2) 0.035(2) 0.0081(16) -0.0009(17) 0.0019(19)
C6 0.031(2) 0.0325(18) 0.0314(19) -0.0018(16) 0.0043(16) -0.0016(18)
C7 0.040(2) 0.0342(17) 0.0422(19) -0.0010(16) 0.0152(18) 0.001(2)
O8 0.0470(15) 0.0219(11) 0.0548(14) 0.0068(11) 0.0177(14) 0.0057(11)
Si9 0.0350(6) 0.0305(4) 0.0405(5) 0.0002(5) 0.0005(5) 0.0034(6)
C10 0.043(2) 0.0287(19) 0.045(2) 0.0059(18) 0.0023(18) 0.002(2)
C11 0.063(3) 0.061(2) 0.046(2) 0.016(2) 0.0031(19) 0.008(2)
C12 0.044(2) 0.063(2) 0.074(3) 0.003(2) 0.000(2) -0.014(2)
C13 0.086(4) 0.037(2) 0.098(3) 0.019(2) 0.014(3) 0.015(3)
C14 0.067(3) 0.0517(19) 0.052(2) -0.0027(19) -0.008(2) 0.009(3)
C15 0.045(2) 0.067(2) 0.058(2) 0.006(2) -0.004(2) -0.006(2)
C16 0.025(2) 0.0324(19) 0.035(2) 0.0008(18) 0.0033(16) 0.0039(19)
C17 0.035(2) 0.044(2) 0.046(2) 0.009(2) 0.0054(18) 0.0054(19)
Cl1 0.037(3) 0.071(3) 0.094(4) 0.038(3) 0.014(2) 0.022(3)
Cl2 0.0523(17) 0.124(3) 0.051(2) -0.038(2) 0.0130(17) 0.004(3)
Cl3 0.0437(16) 0.0395(13) 0.082(2) 0.0072(16) 0.022(2) -0.0105(13)
Cl1' 0.0269(17) 0.093(4) 0.0402(17) 0.000(2) 0.0029(14) 0.009(3)
Cl2' 0.0498(18) 0.061(2) 0.0501(19) -0.0227(15) 0.0149(16) -0.0065(19)
Cl3' 0.057(2) 0.0405(14) 0.086(2) 0.0141(18) 0.029(2) -0.0045(14)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
O1 C2 1.347(3) . ?
O1 C5 1.451(3) . ?
C2 N3 1.256(3) . ?
C2 C6 1.511(4) . ?
N3 C4 1.484(3) . ?
C4 C16 1.463(4) . ?
C4 C5 1.536(3) . ?
C4 C7 1.540(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 Cl1 1.740(5) . ?
C6 Cl2 1.735(4) . ?
C6 Cl3 1.789(4) . ?
C6 Cl1' 1.740(5) . ?
C6 Cl2' 1.795(4) . ?
C6 Cl3' 1.744(4) . ?
C7 O8 1.419(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
O8 Si9 1.6621(18) . ?
Si9 C14 1.853(3) . ?
Si9 C15 1.853(3) . ?
Si9 C10 1.861(3) . ?
C10 C11 1.539(4) . ?
C10 C13 1.544(4) . ?
C10 C12 1.544(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.163(4) . ?
C17 H17 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O1 C5 104.4(2) . . ?
N3 C2 O1 120.9(3) . . ?
N3 C2 C6 124.9(3) . . ?
O1 C2 C6 114.2(3) . . ?
C2 N3 C4 105.2(2) . . ?
C16 C4 N3 111.1(2) . . ?
C16 C4 C5 113.9(3) . . ?
N3 C4 C5 103.9(2) . . ?
C16 C4 C7 107.5(2) . . ?
N3 C4 C7 108.5(2) . . ?
C5 C4 C7 111.9(2) . . ?
O1 C5 C4 104.0(2) . . ?
O1 C5 H5A 111.0 . . ?
C4 C5 H5A 111.0 . . ?
O1 C5 H5B 111.0 . . ?
C4 C5 H5B 111.0 . . ?
H5A C5 H5B 109.0 . . ?
C2 C6 Cl1 110.5(4) . . ?
C2 C6 Cl2 111.2(3) . . ?
C2 C6 Cl3 106.1(2) . . ?
C2 C6 Cl1' 111.5(4) . . ?
C2 C6 Cl2' 110.0(3) . . ?
C2 C6 Cl3' 110.4(3) . . ?
Cl1 C6 Cl2 112.5(3) . . ?
Cl1 C6 Cl3 107.2(3) . . ?
Cl2 C6 Cl3 109.1(2) . . ?
Cl1' C6 Cl2' 106.1(3) . . ?
Cl1' C6 Cl3' 111.2(3) . . ?
Cl2' C6 Cl3' 107.45(19) . . ?
O8 C7 C4 108.9(2) . . ?
O8 C7 H7A 109.9 . . ?
C4 C7 H7A 109.9 . . ?
O8 C7 H7B 109.9 . . ?
C4 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C7 O8 Si9 121.83(17) . . ?
O8 Si9 C14 108.63(12) . . ?
O8 Si9 C15 109.56(14) . . ?
C14 Si9 C15 109.21(15) . . ?
O8 Si9 C10 104.47(13) . . ?
C14 Si9 C10 113.33(15) . . ?
C15 Si9 C10 111.48(15) . . ?
C11 C10 C13 108.6(3) . . ?
C11 C10 C12 107.7(3) . . ?
C13 C10 C12 109.8(3) . . ?
C11 C10 Si9 110.0(2) . . ?
C13 C10 Si9 110.2(2) . . ?
C12 C10 Si9 110.5(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si9 C14 H14A 109.5 . . ?
Si9 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
Si9 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si9 C15 H15A 109.5 . . ?
Si9 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
Si9 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C4 175.7(3) . . ?
C16 C17 H17 180.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 O1 C2 N3 -5.3(4) . . . . ?
C5 O1 C2 C6 175.6(3) . . . . ?
O1 C2 N3 C4 -3.4(4) . . . . ?
C6 C2 N3 C4 175.6(3) . . . . ?
C2 N3 C4 C16 132.8(3) . . . . ?
C2 N3 C4 C5 10.0(3) . . . . ?
C2 N3 C4 C7 -109.2(3) . . . . ?
C2 O1 C5 C4 11.0(3) . . . . ?
C16 C4 C5 O1 -133.8(2) . . . . ?
N3 C4 C5 O1 -12.8(3) . . . . ?
C7 C4 C5 O1 104.0(3) . . . . ?
N3 C2 C6 Cl2 149.0(3) . . . . ?
O1 C2 C6 Cl2 -32.0(3) . . . . ?
N3 C2 C6 Cl1 23.3(5) . . . . ?
O1 C2 C6 Cl1 -157.7(3) . . . . ?
N3 C2 C6 Cl1' 6.1(5) . . . . ?
O1 C2 C6 Cl1' -174.8(3) . . . . ?
N3 C2 C6 Cl3' -118.0(3) . . . . ?
O1 C2 C6 Cl3' 61.1(3) . . . . ?
N3 C2 C6 Cl3 -92.6(4) . . . . ?
O1 C2 C6 Cl3 86.5(3) . . . . ?
N3 C2 C6 Cl2' 123.6(3) . . . . ?
O1 C2 C6 Cl2' -57.4(3) . . . . ?
C16 C4 C7 O8 -175.1(2) . . . . ?
N3 C4 C7 O8 64.6(3) . . . . ?
C5 C4 C7 O8 -49.4(3) . . . . ?
C4 C7 O8 Si9 150.5(2) . . . . ?
C7 O8 Si9 C14 58.2(2) . . . . ?
C7 O8 Si9 C15 -61.0(2) . . . . ?
C7 O8 Si9 C10 179.4(2) . . . . ?
O8 Si9 C10 C11 54.0(2) . . . . ?
C14 Si9 C10 C11 172.1(2) . . . . ?
C15 Si9 C10 C11 -64.2(3) . . . . ?
O8 Si9 C10 C13 173.8(2) . . . . ?
C14 Si9 C10 C13 -68.2(3) . . . . ?
C15 Si9 C10 C13 55.5(3) . . . . ?
O8 Si9 C10 C12 -64.8(3) . . . . ?
C14 Si9 C10 C12 53.3(3) . . . . ?
C15 Si9 C10 C12 177.0(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.04
_diffrn_measured_fraction_theta_full 0.995

_refine_diff_density_max         0.18
_refine_diff_density_min         -0.18
_refine_diff_density_rms         0.04

#===END of CIF