# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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
#  on your local computer system.
# 
#  For further information on 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.
#
data_compound5

_audit_creation_date             2013-03-13
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C4 Cl3 F10 Si, C10 H21 Cl2 N4 Si'
_chemical_formula_sum            'C14 H21 Cl5 F10 N4 Si2'
_chemical_formula_weight         668.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C5 H10 B Cl7 N2 Si'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.1924(2)
_cell_length_b                   12.5273(3)
_cell_length_c                   13.0812(3)
_cell_angle_alpha                89.833(2)
_cell_angle_beta                 81.713(2)
_cell_angle_gamma                79.902(2)
_cell_volume                     1307.57(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18021
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      76.2520
_cell_measurement_theta_min      3.4010
_exptl_absorpt_coefficient_mu    6.743
_exptl_absorpt_correction_T_max  1.022
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             672
_exptl_crystal_recrystallization_method 
;
Disorder of C(2), F(3), F(4), and F(5) on two positions (90:10).
Disorder of F(8), F(9), and F(10) on two positions (90:10). Hydogens were refined isotropically.
;
_exptl_crystal_size_max          0.3834
_exptl_crystal_size_mid          0.0992
_exptl_crystal_size_min          0.0876
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0246
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22010
_diffrn_reflns_theta_full        71.98
_diffrn_reflns_theta_max         71.98
_diffrn_reflns_theta_min         3.42
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector_area_resol_mean 5.3114
_diffrn_measured_fraction_theta_full 0.9971
_diffrn_measured_fraction_theta_max 0.9863
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -43.00  -13.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -61.0000    0.0000 30

#__ type_ start__ end____ width___ exp.time_
  2 omega  -48.00   35.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000   30.0000  120.0000 83

#__ type_ start__ end____ width___ exp.time_
  3 omega -105.00  -59.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -61.0000    0.0000 46

#__ type_ start__ end____ width___ exp.time_
  4 omega -111.00  -67.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -30.0000   90.0000 44

#__ type_ start__ end____ width___ exp.time_
  5 omega  -60.00  -18.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -30.0000   90.0000 42

#__ type_ start__ end____ width___ exp.time_
  6 omega -121.00  -44.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000 -178.0000   90.0000 77

#__ type_ start__ end____ width___ exp.time_
  7 omega   58.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988  178.0000   30.0000 50

#__ type_ start__ end____ width___ exp.time_
  8 omega   72.00   99.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   57.0000 -150.0000 27

#__ type_ start__ end____ width___ exp.time_
  9 omega   13.00   69.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000  150.0000 56

#__ type_ start__ end____ width___ exp.time_
 10 omega   84.00  113.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000  150.0000 29

#__ type_ start__ end____ width___ exp.time_
 11 omega   13.00  113.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000   60.0000 100

#__ type_ start__ end____ width___ exp.time_
 12 omega   30.00   56.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   38.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
 13 omega   30.00   55.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   57.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 14 omega   13.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000  -30.0000 59

#__ type_ start__ end____ width___ exp.time_
 15 omega   49.00   95.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   38.0000  150.0000 46

#__ type_ start__ end____ width___ exp.time_
 16 omega   70.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   38.0000  -30.0000 44

#__ type_ start__ end____ width___ exp.time_
 17 omega   60.00  125.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988  178.0000  150.0000 65

#__ type_ start__ end____ width___ exp.time_
 18 omega   13.00   73.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       43.1988   77.0000 -120.0000 60

#__ type_ start__ end____ width___ exp.time_
 19 omega   85.00  156.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   90.0000 71

#__ type_ start__ end____ width___ exp.time_
 20 omega   85.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
 21 omega   81.00  127.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  150.0000 46

#__ type_ start__ end____ width___ exp.time_
 22 omega   85.00  160.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -180.0000 75

#__ type_ start__ end____ width___ exp.time_
 23 omega   85.00  167.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  120.0000 82

#__ type_ start__ end____ width___ exp.time_
 24 omega   85.00  171.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -120.0000 86

#__ type_ start__ end____ width___ exp.time_
 25 omega   85.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000    0.0000 93

#__ type_ start__ end____ width___ exp.time_
 26 omega   44.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  -60.0000 77

#__ type_ start__ end____ width___ exp.time_
 27 omega   85.00  173.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
 28 omega   89.00  177.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   45.0000   60.0000 88

#__ type_ start__ end____ width___ exp.time_
 29 omega   85.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -30.0000 29

#__ type_ start__ end____ width___ exp.time_
 30 omega   85.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   30.0000 29

#__ type_ start__ end____ width___ exp.time_
 31 omega   32.00  109.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  120.0000 77

#__ type_ start__ end____ width___ exp.time_
 32 omega   81.00  108.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 33 omega   31.00   88.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000  -30.0000 57

#__ type_ start__ end____ width___ exp.time_
 34 omega  119.00  173.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 54

#__ type_ start__ end____ width___ exp.time_
 35 omega   50.00  137.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -61.0000  120.0000 87

#__ type_ start__ end____ width___ exp.time_
 36 omega   41.00   94.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  -30.0000 53

#__ type_ start__ end____ width___ exp.time_
 37 omega  128.00  167.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 39

#__ type_ start__ end____ width___ exp.time_
 38 omega   81.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -30.0000 33

#__ type_ start__ end____ width___ exp.time_
 39 omega   81.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   30.0000 26

#__ type_ start__ end____ width___ exp.time_
 40 omega   81.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 41 omega   81.00  113.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -60.0000 32

#__ type_ start__ end____ width___ exp.time_
 42 omega   81.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -120.0000 26

#__ type_ start__ end____ width___ exp.time_
 43 omega   81.00  175.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  -90.0000 94

#__ type_ start__ end____ width___ exp.time_
 44 omega   61.00  121.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000 -125.0000  120.0000 60

#__ type_ start__ end____ width___ exp.time_
 45 omega   81.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000    0.0000 26

#__ type_ start__ end____ width___ exp.time_
 46 omega   32.00   72.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000   60.0000 40

#__ type_ start__ end____ width___ exp.time_
 47 omega   85.00  111.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 48 omega   81.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000  120.0000 26

#__ type_ start__ end____ width___ exp.time_
 49 omega   85.00  112.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
 50 omega   81.00  107.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   77.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
 51 omega   54.00  102.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000  -94.0000    0.0000 48

#__ type_ start__ end____ width___ exp.time_
 52 omega   83.00  178.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   71.0000  138.7910 95

#__ type_ start__ end____ width___ exp.time_
 53 omega   85.00  136.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      111.0000   61.0000 -133.9883 51
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1322727000
_diffrn_orient_matrix_UB_12      -0.0035325000
_diffrn_orient_matrix_UB_13      -0.0719572000
_diffrn_orient_matrix_UB_21      0.0499428000
_diffrn_orient_matrix_UB_22      -0.1243855000
_diffrn_orient_matrix_UB_23      -0.0092468000
_diffrn_orient_matrix_UB_31      -0.1314779000
_diffrn_orient_matrix_UB_32      -0.0112630000
_diffrn_orient_matrix_UB_33      0.0943817000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                4967
_reflns_number_total             5116
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         0.535
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5116
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0240
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0290P)²+0.7984P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0625
_refine_special_details          
;
 Disorder of C(2), F(3), F(4), and F(5) on two positions (90:10).
 Disorder of F(8), F(9), and F(10) on two positions (90:10).

 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Cl1 Cl 0.06568(5) 0.07880(3) 0.10475(3) 0.01784(9) Uani 1 1 d . . .
Cl2 Cl 0.03914(5) 0.08516(3) 0.39408(3) 0.01955(9) Uani 1 1 d . . .
Cl3 Cl -0.26950(4) 0.24759(3) 0.26606(3) 0.01752(8) Uani 1 1 d . . .
Cl4 Cl 0.22672(5) 0.61772(3) 0.35671(3) 0.02199(9) Uani 1 1 d . . .
Cl5 Cl 0.71122(5) 0.60230(3) 0.14421(3) 0.02043(9) Uani 1 1 d . . .
Si1 Si -0.04776(5) 0.13315(3) 0.25500(3) 0.01142(9) Uani 1 1 d . A .
Si2 Si 0.47042(5) 0.60570(3) 0.25066(3) 0.01411(9) Uani 1 1 d . . .
H2 H 0.494(2) 0.4919(16) 0.2495(15) 0.021(5) Uiso 1 1 d . . .
F1 F -0.26675(13) 0.01415(8) 0.18111(8) 0.0274(2) Uani 1 1 d . A .
F2 F -0.30542(12) 0.02824(8) 0.34961(8) 0.0234(2) Uani 1 1 d . A .
F3 F -0.06502(15) -0.12826(9) 0.37044(9) 0.0273(3) Uani 0.896(3) 1 d P A 1
F3B F 0.032(2) -0.1259(11) 0.2662(13) 0.039(4) Uiso 0.104(3) 1 d P A 2
F4 F -0.1946(3) -0.17548(14) 0.2531(2) 0.0385(5) Uani 0.896(3) 1 d P A 1
F4B F -0.195(2) -0.1683(16) 0.2862(12) 0.029(5) Uiso 0.104(3) 1 d P A 2
F5 F 0.04969(16) -0.13086(9) 0.21348(13) 0.0310(3) Uani 0.896(3) 1 d P A 1
F5B F -0.0959(13) -0.1311(8) 0.1376(8) 0.030(3) Uiso 0.104(3) 1 d P A 2
F6 F 0.03925(13) 0.32516(8) 0.16996(8) 0.0259(2) Uani 1 1 d . A .
F7 F 0.04918(11) 0.31372(7) 0.33543(7) 0.0201(2) Uani 1 1 d . A .
F8 F 0.34557(18) 0.14422(15) 0.2701(2) 0.0377(5) Uani 0.900(6) 1 d P A 1
F8B F 0.3423(19) 0.1681(13) 0.3022(10) 0.018(3) Uiso 0.100(6) 1 d P A 2
F9 F 0.33162(18) 0.2171(2) 0.12162(11) 0.0444(7) Uani 0.900(6) 1 d P A 1
F9B F 0.3551(12) 0.1548(11) 0.1378(7) 0.013(3) Uiso 0.100(6) 1 d P A 2
F10 F 0.34215(17) 0.31467(10) 0.2526(2) 0.0241(4) Uani 0.900(6) 1 d P A 1
F10B F 0.3618(16) 0.3055(10) 0.2099(13) 0.019(3) Uiso 0.100(6) 1 d P A 2
N1 N 0.50305(16) 0.77019(10) 0.40173(10) 0.0157(3) Uani 1 1 d . . .
N2 N 0.67989(17) 0.61854(10) 0.40387(10) 0.0164(3) Uani 1 1 d . . .
N3 N 0.25501(17) 0.63089(11) 0.09666(10) 0.0169(3) Uani 1 1 d . . .
N4 N 0.37401(16) 0.77305(10) 0.10341(10) 0.0152(3) Uani 1 1 d . . .
C1 C -0.18238(19) 0.01329(13) 0.26438(12) 0.0163(3) Uani 1 1 d . . .
C2 C -0.0969(3) -0.10634(16) 0.2746(2) 0.0173(4) Uani 0.896(3) 1 d P A 1
C2B C -0.119(5) -0.105(3) 0.240(3) 0.052(11) Uiso 0.104(3) 1 d P A 2
C3 C 0.08564(19) 0.25300(12) 0.24467(12) 0.0156(3) Uani 1 1 d . . .
C4 C 0.2790(2) 0.22958(14) 0.22216(13) 0.0210(3) Uani 1 1 d . A .
C5 C 0.55708(19) 0.67237(12) 0.35854(11) 0.0133(3) Uani 1 1 d . . .
C6 C 0.5897(2) 0.78651(13) 0.49033(12) 0.0188(3) Uani 1 1 d . . .
H6A H 0.512(3) 0.7911(16) 0.5504(16) 0.019(5) Uiso 1 1 d . . .
H6B H 0.634(2) 0.8545(17) 0.4845(15) 0.021(5) Uiso 1 1 d . . .
C7 C 0.7239(2) 0.68463(13) 0.48530(13) 0.0195(3) Uani 1 1 d . . .
H7A H 0.838(3) 0.6969(16) 0.4682(16) 0.023(5) Uiso 1 1 d . . .
H7B H 0.718(3) 0.6467(18) 0.5514(18) 0.033(6) Uiso 1 1 d . . .
C8 C 0.3582(2) 0.85036(14) 0.38504(14) 0.0210(3) Uani 1 1 d . . .
H8A H 0.277(3) 0.8583(19) 0.4463(19) 0.037(6) Uiso 1 1 d . . .
H8B H 0.394(3) 0.9199(19) 0.3690(17) 0.030(6) Uiso 1 1 d . . .
H8C H 0.304(3) 0.8300(17) 0.3308(17) 0.027(5) Uiso 1 1 d . . .
C9 C 0.7840(2) 0.51292(13) 0.37633(14) 0.0211(3) Uani 1 1 d . . .
H9A H 0.742(3) 0.4759(19) 0.3264(18) 0.034(6) Uiso 1 1 d . . .
H9B H 0.899(3) 0.5210(19) 0.3487(18) 0.037(6) Uiso 1 1 d . . .
H9C H 0.785(3) 0.469(2) 0.438(2) 0.042(7) Uiso 1 1 d . . .
C10 C 0.35705(18) 0.67813(12) 0.14391(11) 0.0137(3) Uani 1 1 d . . .
C11 C 0.1859(2) 0.70015(14) 0.01646(13) 0.0204(3) Uani 1 1 d . . .
H11A H 0.066(3) 0.7243(18) 0.0348(17) 0.030(6) Uiso 1 1 d . . .
H11B H 0.202(3) 0.6593(18) -0.0474(17) 0.029(5) Uiso 1 1 d . . .
C12 C 0.2821(2) 0.79423(13) 0.01412(12) 0.0183(3) Uani 1 1 d . . .
H12A H 0.210(3) 0.8634(18) 0.0215(16) 0.025(5) Uiso 1 1 d . . .
H12B H 0.362(3) 0.7937(16) -0.0490(17) 0.024(5) Uiso 1 1 d . . .
C13 C 0.1937(2) 0.53017(14) 0.12106(14) 0.0211(3) Uani 1 1 d . . .
H13A H 0.078(3) 0.5466(19) 0.1436(18) 0.036(6) Uiso 1 1 d . . .
H13B H 0.242(3) 0.4929(19) 0.1720(19) 0.034(6) Uiso 1 1 d . . .
H13C H 0.214(3) 0.486(2) 0.058(2) 0.051(7) Uiso 1 1 d . . .
C14 C 0.4847(2) 0.84636(13) 0.12545(13) 0.0198(3) Uani 1 1 d . . .
H14A H 0.538(3) 0.8237(16) 0.1835(16) 0.021(5) Uiso 1 1 d . . .
H14B H 0.566(3) 0.8498(19) 0.0658(19) 0.037(6) Uiso 1 1 d . . .
H14C H 0.421(3) 0.9180(18) 0.1392(16) 0.026(5) Uiso 1 1 d . . .


_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
Cl1 Si1 2.1095(5) . ?
Cl2 Si1 2.0964(5) . ?
Cl3 Si1 2.0949(5) . ?
Cl4 Si2 2.2428(6) . ?
Cl5 Si2 2.2387(6) . ?
Si1 C1 2.0066(16) . ?
Si1 C3 1.9996(16) . ?
Si2 H2 1.405(19) . ?
Si2 C5 1.9226(15) . ?
Si2 C10 1.9253(15) . ?
F1 C1 1.3707(18) . ?
F2 C1 1.3802(18) . ?
F3 C2 1.335(3) . ?
F3B C2B 1.31(4) . ?
F4 C2 1.334(3) . ?
F4B C2B 1.20(4) . ?
F5 C2 1.331(3) . ?
F5B C2B 1.36(4) . ?
F6 C3 1.3777(17) . ?
F7 C3 1.3787(17) . ?
F8 C4 1.313(2) . ?
F8B C4 1.404(15) . ?
F9 C4 1.324(2) . ?
F9B C4 1.445(10) . ?
F10 C4 1.348(2) . ?
F10B C4 1.259(13) . ?
N1 C5 1.326(2) . ?
N1 C6 1.4759(19) . ?
N1 C8 1.456(2) . ?
N2 C5 1.3231(19) . ?
N2 C7 1.4734(19) . ?
N2 C9 1.458(2) . ?
N3 C10 1.3250(19) . ?
N3 C11 1.472(2) . ?
N3 C13 1.456(2) . ?
N4 C10 1.322(2) . ?
N4 C12 1.4776(19) . ?
N4 C14 1.455(2) . ?
C1 C2 1.553(3) . ?
C1 C2B 1.50(4) . ?
C3 C4 1.545(2) . ?
C6 H6A 0.93(2) . ?
C6 H6B 0.98(2) . ?
C6 C7 1.526(2) . ?
C7 H7A 0.97(2) . ?
C7 H7B 0.98(2) . ?
C8 H8A 0.96(3) . ?
C8 H8B 0.98(2) . ?
C8 H8C 0.95(2) . ?
C9 H9A 0.94(2) . ?
C9 H9B 0.98(3) . ?
C9 H9C 0.97(3) . ?
C11 H11A 0.97(2) . ?
C11 H11B 0.96(2) . ?
C11 C12 1.526(2) . ?
C12 H12A 0.95(2) . ?
C12 H12B 0.97(2) . ?
C13 H13A 0.94(3) . ?
C13 H13B 0.91(2) . ?
C13 H13C 0.98(3) . ?
C14 H14A 0.95(2) . ?
C14 H14B 0.96(2) . ?
C14 H14C 0.96(2) . ?

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
Cl2 Si1 Cl1 126.75(2) . . ?
Cl3 Si1 Cl1 116.51(2) . . ?
Cl3 Si1 Cl2 116.74(2) . . ?
C1 Si1 Cl1 90.27(5) . . ?
C1 Si1 Cl2 90.21(5) . . ?
C1 Si1 Cl3 89.80(5) . . ?
C3 Si1 Cl1 89.49(5) . . ?
C3 Si1 Cl2 90.24(5) . . ?
C3 Si1 Cl3 89.97(5) . . ?
C3 Si1 C1 179.55(7) . . ?
Cl4 Si2 H2 91.4(8) . . ?
Cl5 Si2 Cl4 177.28(2) . . ?
Cl5 Si2 H2 91.3(8) . . ?
C5 Si2 Cl4 88.25(5) . . ?
C5 Si2 Cl5 90.81(5) . . ?
C5 Si2 H2 116.3(8) . . ?
C5 Si2 C10 126.98(6) . . ?
C10 Si2 Cl4 90.92(5) . . ?
C10 Si2 Cl5 87.60(5) . . ?
C10 Si2 H2 116.8(8) . . ?
C5 N1 C6 111.46(12) . . ?
C5 N1 C8 129.10(13) . . ?
C8 N1 C6 118.49(13) . . ?
C5 N2 C7 111.81(13) . . ?
C5 N2 C9 129.29(13) . . ?
C9 N2 C7 118.47(13) . . ?
C10 N3 C11 111.55(13) . . ?
C10 N3 C13 129.03(13) . . ?
C13 N3 C11 119.08(13) . . ?
C10 N4 C12 111.29(12) . . ?
C10 N4 C14 129.09(13) . . ?
C14 N4 C12 118.97(13) . . ?
F1 C1 Si1 110.39(10) . . ?
F1 C1 F2 105.12(12) . . ?
F1 C1 C2 105.86(15) . . ?
F1 C1 C2B 87.2(14) . . ?
F2 C1 Si1 111.09(10) . . ?
F2 C1 C2 102.42(14) . . ?
F2 C1 C2B 111.2(14) . . ?
C2 C1 Si1 120.67(12) . . ?
C2B C1 Si1 127.3(15) . . ?
C2B C1 C2 18.9(13) . . ?
F3 C2 C1 112.28(18) . . ?
F4 C2 F3 105.7(2) . . ?
F4 C2 C1 111.54(19) . . ?
F5 C2 F3 106.0(2) . . ?
F5 C2 F4 108.5(2) . . ?
F5 C2 C1 112.37(17) . . ?
F3B C2B F5B 104(3) . . ?
F3B C2B C1 106(3) . . ?
F4B C2B F3B 106(3) . . ?
F4B C2B F5B 108(3) . . ?
F4B C2B C1 117(3) . . ?
F5B C2B C1 114(2) . . ?
F6 C3 Si1 111.20(9) . . ?
F6 C3 F7 104.61(12) . . ?
F6 C3 C4 104.03(13) . . ?
F7 C3 Si1 109.49(10) . . ?
F7 C3 C4 104.61(12) . . ?
C4 C3 Si1 121.49(11) . . ?
F8 C4 F8B 21.3(5) . . ?
F8 C4 F9 109.48(18) . . ?
F8 C4 F9B 77.4(4) . . ?
F8 C4 F10 107.22(16) . . ?
F8 C4 C3 112.85(14) . . ?
F8B C4 F9B 97.6(6) . . ?
F8B C4 C3 109.3(6) . . ?
F9 C4 F8B 127.7(6) . . ?
F9 C4 F9B 33.5(4) . . ?
F9 C4 F10 105.57(15) . . ?
F9 C4 C3 110.98(14) . . ?
F9B C4 C3 117.1(4) . . ?
F10 C4 F8B 89.9(6) . . ?
F10 C4 F9B 125.7(4) . . ?
F10 C4 C3 110.41(14) . . ?
F10B C4 F8 116.4(6) . . ?
F10B C4 F8B 105.1(8) . . ?
F10B C4 F9 80.8(8) . . ?
F10B C4 F9B 103.5(7) . . ?
F10B C4 F10 24.7(7) . . ?
F10B C4 C3 121.1(6) . . ?
N1 C5 Si2 127.96(11) . . ?
N2 C5 Si2 121.13(11) . . ?
N2 C5 N1 110.80(13) . . ?
N1 C6 H6A 108.1(12) . . ?
N1 C6 H6B 110.9(12) . . ?
N1 C6 C7 102.73(12) . . ?
H6A C6 H6B 108.0(16) . . ?
C7 C6 H6A 112.5(12) . . ?
C7 C6 H6B 114.4(12) . . ?
N2 C7 C6 102.58(12) . . ?
N2 C7 H7A 110.6(12) . . ?
N2 C7 H7B 110.6(13) . . ?
C6 C7 H7A 114.9(12) . . ?
C6 C7 H7B 111.4(13) . . ?
H7A C7 H7B 106.8(17) . . ?
N1 C8 H8A 109.5(14) . . ?
N1 C8 H8B 109.0(13) . . ?
N1 C8 H8C 112.7(13) . . ?
H8A C8 H8B 109.9(19) . . ?
H8A C8 H8C 106.6(19) . . ?
H8B C8 H8C 109.2(18) . . ?
N2 C9 H9A 111.7(14) . . ?
N2 C9 H9B 110.6(14) . . ?
N2 C9 H9C 108.7(15) . . ?
H9A C9 H9B 108.1(19) . . ?
H9A C9 H9C 108(2) . . ?
H9B C9 H9C 110(2) . . ?
N3 C10 Si2 121.10(11) . . ?
N4 C10 Si2 127.66(11) . . ?
N4 C10 N3 111.12(13) . . ?
N3 C11 H11A 111.1(13) . . ?
N3 C11 H11B 109.6(13) . . ?
N3 C11 C12 102.64(12) . . ?
H11A C11 H11B 106.7(18) . . ?
C12 C11 H11A 111.9(13) . . ?
C12 C11 H11B 114.8(13) . . ?
N4 C12 C11 102.73(12) . . ?
N4 C12 H12A 111.0(13) . . ?
N4 C12 H12B 109.6(12) . . ?
C11 C12 H12A 112.9(13) . . ?
C11 C12 H12B 112.3(12) . . ?
H12A C12 H12B 108.3(17) . . ?
N3 C13 H13A 108.7(14) . . ?
N3 C13 H13B 113.4(15) . . ?
N3 C13 H13C 107.7(16) . . ?
H13A C13 H13B 107(2) . . ?
H13A C13 H13C 109(2) . . ?
H13B C13 H13C 110(2) . . ?
N4 C14 H14A 111.3(12) . . ?
N4 C14 H14B 109.3(14) . . ?
N4 C14 H14C 109.3(13) . . ?
H14A C14 H14B 110.3(19) . . ?
H14A C14 H14C 109.0(17) . . ?
H14B C14 H14C 107.5(19) . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 0 -8 0.0538 0.0007 0.0023 -8.0003 0.5756 0.0737 -0.7552
0 0 8 0.0338 -0.0007 -0.0023 8.0003 -0.5756 -0.0737 0.7552
-5 -3 -2 0.2047 -5.0018 -2.9983 -2.0027 0.8163 0.1417 0.5024
-1 8 -1 0.0496 -0.9983 8.0003 -1.0017 0.1759 -1.0357 -0.0534
-5 -2 3 0.1825 -5.0019 -1.9997 2.9974 0.4530 -0.0288 0.9631
5 3 -2 0.1509 5.0021 2.9994 -1.9974 -0.5285 -0.1048 -0.8800
1 -8 1 0.0496 0.9983 -8.0003 1.0017 -0.1759 1.0357 0.0534
_database_code_depnum_ccdc_archive 'CCDC 965803'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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
#  on your local computer system.
# 
#  For further information on 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.
#
data_compound6

_audit_creation_date             2013-10-07
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C5 H10.90458 Cl3.09542 N2 Si'
_chemical_formula_sum            'C5 H10.90458 Cl3.09543 N2 Si'
_chemical_formula_weight         236.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C5 H10 Cl3 N2 Si'
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'
Cl Cl 0.1484 0.1585 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_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'
'-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                   13.05642(14)
_cell_length_b                   10.62115(11)
_cell_length_c                   14.80917(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2053.65(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    80661
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      40.8150
_cell_measurement_theta_min      3.8120
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_T_max  1.374
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             972
_exptl_crystal_size_max          0.2623
_exptl_crystal_size_mid          0.2419
_exptl_crystal_size_min          0.1837
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_unetI/netI     0.0070
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            136389
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        30.000
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         2.829
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 5.3114
_diffrn_measured_fraction_theta_full 0.9990
_diffrn_measured_fraction_theta_max 0.9880
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -40.00   -5.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.3012  -83.0000 -100.2655 35

#__ type_ start__ end____ width___ exp.time_
  2 omega  -45.00   -6.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.3012  -82.0000  160.7464 39

#__ type_ start__ end____ width___ exp.time_
  3 omega  -58.00   20.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.3012   38.0000  -90.0000 78

#__ type_ start__ end____ width___ exp.time_
  4 omega  -46.00   -6.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.3012  -81.0000   67.5613 40

#__ type_ start__ end____ width___ exp.time_
  5 omega  -45.00   -6.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.3012  -81.0000  -27.5407 39

#__ type_ start__ end____ width___ exp.time_
  6 omega   18.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       37.9262   38.0000  -60.0000 91

#__ type_ start__ end____ width___ exp.time_
  7 omega   -9.00   77.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       37.9262  -99.0000  -30.0000 86

#__ type_ start__ end____ width___ exp.time_
  8 omega   19.00  108.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       37.9262   38.0000 -150.0000 89

#__ type_ start__ end____ width___ exp.time_
  9 omega    0.00   90.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       37.9262 -122.0000 -160.2961 90

#__ type_ start__ end____ width___ exp.time_
 10 omega   42.00   98.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       37.9262  178.0000  150.0000 56

#__ type_ start__ end____ width___ exp.time_
 11 omega   17.00  106.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       37.9262   38.0000   30.0000 89

#__ type_ start__ end____ width___ exp.time_
 12 omega   17.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       37.9262   38.0000  120.0000 92

#__ type_ start__ end____ width___ exp.time_
 13 omega  -16.00   30.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       37.9262  -99.0000   30.0000 46

#__ type_ start__ end____ width___ exp.time_
 14 omega   11.00   96.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       37.9262 -132.0000  160.8764 85

#__ type_ start__ end____ width___ exp.time_
 15 omega -121.00  -57.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.3012 -178.0000   60.0000 64

#__ type_ start__ end____ width___ exp.time_
 16 omega -121.00  -57.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.3012 -178.0000 -180.0000 64

#__ type_ start__ end____ width___ exp.time_
 17 omega  -40.00   -5.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.3012  -83.0000   90.5115 35

#__ type_ start__ end____ width___ exp.time_
 18 omega -122.00  -55.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.3012  178.0000  -60.0000 67

#__ type_ start__ end____ width___ exp.time_
 19 omega   17.00  109.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       37.9262   38.0000 -120.0000 92

#__ type_ start__ end____ width___ exp.time_
 20 omega   35.00  121.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       37.9262  178.0000    0.0000 86

#__ type_ start__ end____ width___ exp.time_
 21 omega   13.00  106.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       37.9262   57.0000  -60.0000 93

#__ type_ start__ end____ width___ exp.time_
 22 omega  -30.00   63.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       37.9262  -57.0000  -30.0000 93

#__ type_ start__ end____ width___ exp.time_
 23 omega   13.00  106.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       37.9262   57.0000   30.0000 93

#__ type_ start__ end____ width___ exp.time_
 24 omega  -39.00   71.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       37.9262  -19.0000   60.0000 110

#__ type_ start__ end____ width___ exp.time_
 25 omega   13.00  106.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       37.9262   57.0000  120.0000 93

#__ type_ start__ end____ width___ exp.time_
 26 omega  -58.00   34.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.3012   38.0000   60.0000 92

#__ type_ start__ end____ width___ exp.time_
 27 omega -108.00  -17.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.3012  -38.0000  150.0000 91

#__ type_ start__ end____ width___ exp.time_
 28 omega  -67.00   34.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.3012   77.0000  150.0000 101

#__ type_ start__ end____ width___ exp.time_
 29 omega  -45.00   -6.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.3012  -82.0000  160.7464 39

#__ type_ start__ end____ width___ exp.time_
 30 omega  -46.00   -6.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.3012  -81.0000  -27.5407 40

#__ type_ start__ end____ width___ exp.time_
 31 omega -109.00   -7.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -      -37.3012  -77.0000   60.0000 102

#__ type_ start__ end____ width___ exp.time_
 32 omega  -20.00   77.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       37.9262  -99.0000   30.0000 97

#__ type_ start__ end____ width___ exp.time_
 33 omega  -20.00   77.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       37.9262  -99.0000 -120.0000 97

#__ type_ start__ end____ width___ exp.time_
 34 omega  -33.00   59.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       37.9262  -38.0000 -150.0000 92

#__ type_ start__ end____ width___ exp.time_
 35 omega    6.00   96.00   1.0000    8.0000
omega____ theta____ kappa____ phi______ frames
    -       37.9262 -132.0000  160.8764 90
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0048343000
_diffrn_orient_matrix_UB_12      -0.0641819000
_diffrn_orient_matrix_UB_13      0.0125103000
_diffrn_orient_matrix_UB_21      0.0409467000
_diffrn_orient_matrix_UB_22      0.0157662000
_diffrn_orient_matrix_UB_23      0.0293767000
_diffrn_orient_matrix_UB_31      -0.0353630000
_diffrn_orient_matrix_UB_32      0.0095270000
_diffrn_orient_matrix_UB_33      0.0357172000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2925
_reflns_number_total             3005
_reflns_odcompleteness_completeness 99.90
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     39.98
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.184
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     125
_refine_ls_number_reflns         3005
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0289
_refine_ls_restrained_S_all      1.184
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0267P)²+1.9222P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0766
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.63516(3) 0.89382(4) 0.31054(3) 0.01769(9) Uani 1 1 d . . . . .
H1 H 0.716(2) 0.821(2) 0.2913(17) 0.028(6) Uiso 0.905(3) 1 d . . P A 1
Cl1 Cl 0.56740(8) 0.85123(10) 0.17582(8) 0.02471(16) Uani 0.905(3) 1 d . . P A
1
Cl2 Cl 0.64073(6) 1.08653(7) 0.28685(5) 0.02569(14) Uani 0.905(3) 1 d . . P A 1
Cl3 Cl 0.69894(6) 0.91627(7) 0.44974(5) 0.02523(14) Uani 0.905(3) 1 d . . P A 1
Cl4 Cl 0.7710(4) 0.8242(9) 0.2943(4) 0.058(3) Uani 0.095(3) 1 d . . P A 2
N1 N 0.42475(9) 0.87759(12) 0.37329(9) 0.0187(2) Uani 1 1 d . . . . .
N2 N 0.51472(9) 0.70888(11) 0.40147(8) 0.0160(2) Uani 1 1 d . . . . .
C1 C 0.51550(10) 0.82274(13) 0.36508(8) 0.0147(2) Uani 1 1 d . . . . .
C2 C 0.35024(11) 0.79289(15) 0.41717(12) 0.0242(3) Uani 1 1 d . . . . .
H2A H 0.2976 0.7662 0.3751 0.029 Uiso 1 1 calc R U . . .
H2B H 0.3181 0.8332 0.4686 0.029 Uiso 1 1 calc R U . . .
C3 C 0.41655(11) 0.68239(14) 0.44659(10) 0.0195(3) Uani 1 1 d . . . . .
H3A H 0.4245 0.6804 0.5117 0.023 Uiso 1 1 calc R U . . .
H3B H 0.3879 0.6030 0.4264 0.023 Uiso 1 1 calc R U . . .
C4 C 0.39087(13) 0.99422(16) 0.33126(13) 0.0292(3) Uani 1 1 d . . . . .
H4A H 0.3175 0.9944 0.3269 0.044 Uiso 0.5 1 calc R U P . .
H4B H 0.4200 1.0008 0.2719 0.044 Uiso 0.5 1 calc R U P . .
H4C H 0.4128 1.0644 0.3672 0.044 Uiso 0.5 1 calc R U P . .
H4D H 0.4493 1.0454 0.3171 0.044 Uiso 0.5 1 calc R U P . .
H4E H 0.3469 1.0389 0.3721 0.044 Uiso 0.5 1 calc R U P . .
H4F H 0.3541 0.9753 0.2768 0.044 Uiso 0.5 1 calc R U P . .
C5 C 0.60098(11) 0.62464(13) 0.41496(10) 0.0191(3) Uani 1 1 d . . . . .
H5A H 0.6574 0.6516 0.3781 0.029 Uiso 1 1 calc R U . . .
H5B H 0.5816 0.5406 0.3983 0.029 Uiso 1 1 calc R U . . .
H5C H 0.6210 0.6261 0.4773 0.029 Uiso 1 1 calc R U . . .
Cl5 Cl 0.6757(6) 0.9361(8) 0.4564(6) 0.02523(14) Uani 0.095(3) 1 d . . P A 2
Cl6 Cl 0.5516(9) 0.8341(12) 0.1739(9) 0.02471(16) Uani 0.095(3) 1 d . . P A 2
Cl7 Cl 0.6258(7) 1.0683(8) 0.2736(6) 0.02569(14) Uani 0.095(3) 1 d . . P A 2


_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
Si1 H1 1.34(3) . ?
Si1 Cl1 2.2288(11) . ?
Si1 Cl2 2.0780(8) . ?
Si1 Cl3 2.2361(8) . ?
Si1 Cl4 1.936(6) . ?
Si1 C1 1.9140(14) . ?
Si1 Cl5 2.269(8) . ?
Si1 Cl6 2.385(12) . ?
Si1 Cl7 1.936(9) . ?
N1 C1 1.3259(17) . ?
N1 C2 1.4758(19) . ?
N1 C4 1.4552(19) . ?
N2 C1 1.3240(17) . ?
N2 C3 1.4726(17) . ?
N2 C5 1.4522(17) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.522(2) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 H4D 0.9600 . ?
C4 H4E 0.9600 . ?
C4 H4F 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

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
Cl1 Si1 H1 90.3(11) . . ?
Cl1 Si1 Cl3 174.10(3) . . ?
Cl2 Si1 H1 120.5(11) . . ?
Cl2 Si1 Cl1 93.59(3) . . ?
Cl2 Si1 Cl3 92.15(3) . . ?
Cl3 Si1 H1 88.0(11) . . ?
Cl4 Si1 Cl5 88.9(3) . . ?
Cl4 Si1 Cl6 102.2(4) . . ?
Cl4 Si1 Cl7 112.8(4) . . ?
C1 Si1 H1 120.2(11) . . ?
C1 Si1 Cl1 88.49(5) . . ?
C1 Si1 Cl2 119.23(5) . . ?
C1 Si1 Cl3 87.54(4) . . ?
C1 Si1 Cl4 130.5(2) . . ?
C1 Si1 Cl5 82.4(2) . . ?
C1 Si1 Cl6 83.1(3) . . ?
C1 Si1 Cl7 116.4(3) . . ?
Cl5 Si1 Cl6 165.3(4) . . ?
Cl7 Si1 Cl5 95.4(3) . . ?
Cl7 Si1 Cl6 89.2(4) . . ?
C1 N1 C2 111.20(12) . . ?
C1 N1 C4 127.33(13) . . ?
C4 N1 C2 120.46(12) . . ?
C1 N2 C3 111.47(11) . . ?
C1 N2 C5 127.79(12) . . ?
C5 N2 C3 119.66(11) . . ?
N1 C1 Si1 126.50(10) . . ?
N2 C1 Si1 122.57(10) . . ?
N2 C1 N1 110.92(12) . . ?
N1 C2 H2A 111.2 . . ?
N1 C2 H2B 111.2 . . ?
N1 C2 C3 102.78(11) . . ?
H2A C2 H2B 109.1 . . ?
C3 C2 H2A 111.2 . . ?
C3 C2 H2B 111.2 . . ?
N2 C3 C2 102.58(11) . . ?
N2 C3 H3A 111.3 . . ?
N2 C3 H3B 111.3 . . ?
C2 C3 H3A 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
N1 C4 H4D 109.5 . . ?
N1 C4 H4E 109.5 . . ?
N1 C4 H4F 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4A C4 H4D 141.1 . . ?
H4A C4 H4E 56.3 . . ?
H4A C4 H4F 56.3 . . ?
H4B C4 H4C 109.5 . . ?
H4B C4 H4D 56.3 . . ?
H4B C4 H4E 141.1 . . ?
H4B C4 H4F 56.3 . . ?
H4C C4 H4D 56.3 . . ?
H4C C4 H4E 56.3 . . ?
H4C C4 H4F 141.1 . . ?
H4D C4 H4E 109.5 . . ?
H4D C4 H4F 109.5 . . ?
H4E C4 H4F 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-12 -4 15 0.0975 -11.5257 -4.4256 15.0669 0.4168 -0.0991 0.9036
7 -13 -8 0.1454 6.5234 -12.6562 -8.3473 0.7394 -0.1776 -0.6494
3 15 -3 0.0608 2.5015 14.6327 -3.4328 -0.9700 0.2323 -0.0717
-6 -13 8 0.0934 -5.8459 -13.0640 7.7707 0.9074 -0.2171 0.3598
-18 1 -2 0.1452 -18.2778 1.1795 -1.8667 -0.1874 -0.7847 0.5909
0 -2 -21 0.1067 -0.3744 -1.6335 -20.7438 -0.1565 -0.6505 -0.7432
18 -1 1 0.0945 18.3168 -1.2378 1.1738 0.1827 0.7650 -0.6176
0 2 21 0.1439 0.2846 1.6401 20.7446 0.1556 0.6469 0.7465
0 -9 16 0.0852 0.0014 -8.9911 16.0010 0.7773 0.3284 0.4858
1 -7 -19 0.1012 1.0021 -7.0021 -18.9883 0.2167 -0.6272 -0.7804

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
_database_code_depnum_ccdc_archive 'CCDC 965804'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  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
#  on your local computer system.
# 
#  For further information on 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.
#
data_compound7

_audit_creation_date             2013-06-06
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C5 H12 Cl2 N2 Si'
_chemical_formula_sum            'C5 H12 Cl2 N2 Si'
_chemical_formula_weight         199.16
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C5 H12 Cl2 N2 Si'
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.9722(3)
_cell_length_b                   12.2770(3)
_cell_length_c                   7.76332(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.020(2)
_cell_angle_gamma                90
_cell_volume                     950.45(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19302
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      32.1400
_cell_measurement_theta_min      3.8760
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  1.178
_exptl_absorpt_correction_T_min  0.878
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.1623
_exptl_crystal_size_mid          0.1418
_exptl_crystal_size_min          0.1098
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            56379
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.997
_diffrn_reflns_theta_min         3.105
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector_area_resol_mean 5.3114
_diffrn_measured_fraction_theta_full 0.9986
_diffrn_measured_fraction_theta_max 0.9704
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -75.00  -50.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -      -17.0167  131.0000  114.6288 25

#__ type_ start__ end____ width___ exp.time_
  2 omega  -72.00  -47.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -      -17.0167  126.0000  -78.8396 25

#__ type_ start__ end____ width___ exp.time_
  3 omega  -90.00  -63.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -      -17.0167  153.0000  177.5752 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   -9.00   88.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -       17.6417   77.0000  -90.0000 97

#__ type_ start__ end____ width___ exp.time_
  5 omega   -5.00   84.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -       17.6417   77.0000  120.0000 89

#__ type_ start__ end____ width___ exp.time_
  6 omega   11.00   79.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -       17.6417   57.0000   30.0000 68

#__ type_ start__ end____ width___ exp.time_
  7 omega    7.00   89.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -       17.6417   38.0000 -120.0000 82

#__ type_ start__ end____ width___ exp.time_
  8 omega  -51.00   32.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -       17.6417  -38.0000 -150.0000 83

#__ type_ start__ end____ width___ exp.time_
  9 omega  -53.00   37.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -       17.6417  -38.0000  120.0000 90

#__ type_ start__ end____ width___ exp.time_
 10 omega  -38.00   41.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -       17.6417  -57.0000  -60.0000 79

#__ type_ start__ end____ width___ exp.time_
 11 omega   18.00   92.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -       17.6417 -155.0000  124.6126 74

#__ type_ start__ end____ width___ exp.time_
 12 omega -101.00  -55.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -      -17.0167  178.0000   60.0000 46

#__ type_ start__ end____ width___ exp.time_
 13 omega  -42.00   51.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -      -17.0167   57.0000  150.0000 93

#__ type_ start__ end____ width___ exp.time_
 14 omega  -90.00  -38.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -      -17.0167  153.0000  -42.3990 52

#__ type_ start__ end____ width___ exp.time_
 15 omega  -53.00   38.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -       17.6417  -38.0000  -30.0000 91

#__ type_ start__ end____ width___ exp.time_
 16 omega   -8.00   86.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -       17.6417   57.0000  150.0000 94

#__ type_ start__ end____ width___ exp.time_
 17 omega   -3.00   89.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -       17.6417   38.0000  -90.0000 92

#__ type_ start__ end____ width___ exp.time_
 18 omega   -3.00   89.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -       17.6417   38.0000   60.0000 92

#__ type_ start__ end____ width___ exp.time_
 19 omega   35.00  101.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -       17.6417  178.0000    0.0000 66

#__ type_ start__ end____ width___ exp.time_
 20 omega  -20.00   56.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -       17.6417  -99.0000  120.0000 76

#__ type_ start__ end____ width___ exp.time_
 21 omega  -76.00  -29.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -      -17.0167  133.0000   65.8364 47

#__ type_ start__ end____ width___ exp.time_
 22 omega -101.00  -55.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -      -17.0167  178.0000  120.0000 46

#__ type_ start__ end____ width___ exp.time_
 23 omega  -47.00   54.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -      -17.0167   77.0000 -120.0000 101

#__ type_ start__ end____ width___ exp.time_
 24 omega  -85.00    8.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -      -17.0167  -57.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
 25 omega  -84.00  -34.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -      -17.0167  146.0000   22.3998 50

#__ type_ start__ end____ width___ exp.time_
 26 omega  -86.00  -35.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -      -17.0167  148.0000  143.7601 51

#__ type_ start__ end____ width___ exp.time_
 27 omega   35.00  101.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -       17.6417  178.0000  -90.0000 66

#__ type_ start__ end____ width___ exp.time_
 28 omega   18.00   92.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -       17.6417 -155.0000  124.6126 74

#__ type_ start__ end____ width___ exp.time_
 29 omega   11.00   81.00   1.0000   13.3400
omega____ theta____ kappa____ phi______ frames
    -       17.6417 -140.0000 -165.9973 70
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0005906000
_diffrn_orient_matrix_UB_12      0.0390545000
_diffrn_orient_matrix_UB_13      -0.0673571000
_diffrn_orient_matrix_UB_21      -0.0709247000
_diffrn_orient_matrix_UB_22      -0.0036843000
_diffrn_orient_matrix_UB_23      -0.0043905000
_diffrn_orient_matrix_UB_31      -0.0056625000
_diffrn_orient_matrix_UB_32      0.0423487000
_diffrn_orient_matrix_UB_33      0.0616428000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2649
_reflns_number_total             2767
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.01
_reflns_special_details          
;
 pseudomeroedric twin (twin 1 0 0 0 1 0 0 0 -1, BASF  0.49602)

 Bondlength of the hydrogens bonded to Si(1) were restrained to be equal, for their
 isotropic displacements -1.2 was used, to fix U at 1.2 times Ueq of the preceding Si(1).

 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         1.158
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         2767
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0622P)²+1.3632P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1323
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.75002(10) 0.01090(7) 0.15057(8) 0.02523(18) Uani 1 1 d D . . . .
H1 H 0.883(3) 0.064(3) 0.065(5) 0.030 Uiso 1 1 d D U . . .
H2 H 0.615(3) -0.038(3) 0.061(5) 0.030 Uiso 1 1 d D U . . .
Cl1 Cl 0.86843(9) -0.14636(7) 0.13367(13) 0.0399(2) Uani 1 1 d . . . . .
Cl2 Cl 0.63236(10) 0.16687(7) 0.17898(13) 0.0447(3) Uani 1 1 d . . . . .
N2 N 0.6780(2) -0.0647(2) 0.4883(3) 0.0220(4) Uani 1 1 d . . . . .
N1 N 0.8342(2) 0.06001(19) 0.4970(3) 0.0220(5) Uani 1 1 d . . . . .
C1 C 0.7547(3) 0.0005(2) 0.3956(3) 0.0183(4) Uani 1 1 d . . . . .
C2 C 0.7135(3) -0.0593(2) 0.6723(3) 0.0279(6) Uani 1 1 d . . . . .
H2A H 0.7627 -0.1235 0.7083 0.034 Uiso 1 1 calc R U . . .
H2B H 0.6342 -0.0515 0.7437 0.034 Uiso 1 1 calc R U . . .
C3 C 0.8011(3) 0.0423(3) 0.6802(4) 0.0288(6) Uani 1 1 d . . . . .
H3A H 0.7524 0.1038 0.7277 0.035 Uiso 1 1 calc R U . . .
H3B H 0.8813 0.0298 0.7483 0.035 Uiso 1 1 calc R U . . .
C4 C 0.5950(3) -0.1540(2) 0.4265(4) 0.0285(6) Uani 1 1 d . . . . .
H4A H 0.5776 -0.1445 0.3058 0.043 Uiso 1 1 calc R U . . .
H4B H 0.5116 -0.1545 0.4883 0.043 Uiso 1 1 calc R U . . .
H4C H 0.6408 -0.2218 0.4446 0.043 Uiso 1 1 calc R U . . .
C5 C 0.9131(3) 0.1549(2) 0.4468(4) 0.0275(6) Uani 1 1 d . . . . .
H5A H 0.9330 0.1511 0.3260 0.041 Uiso 1 1 calc R U . . .
H5B H 0.9953 0.1561 0.5113 0.041 Uiso 1 1 calc R U . . .
H5C H 0.8630 0.2200 0.4703 0.041 Uiso 1 1 calc R U . . .


_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
Si1 H1 1.62(3) . ?
Si1 H2 1.63(3) . ?
Si1 Cl1 2.2670(11) . ?
Si1 Cl2 2.2566(12) . ?
Si1 C1 1.907(2) . ?
N2 C1 1.321(3) . ?
N2 C2 1.473(3) . ?
N2 C4 1.455(4) . ?
N1 C1 1.335(3) . ?
N1 C3 1.477(3) . ?
N1 C5 1.459(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.525(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?

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
H1 Si1 H2 130.7(17) . . ?
Cl1 Si1 H1 83.7(13) . . ?
Cl1 Si1 H2 95.1(13) . . ?
Cl2 Si1 H1 97.3(13) . . ?
Cl2 Si1 H2 85.8(13) . . ?
Cl2 Si1 Cl1 177.71(4) . . ?
C1 Si1 H1 114.5(13) . . ?
C1 Si1 H2 114.8(14) . . ?
C1 Si1 Cl1 89.32(9) . . ?
C1 Si1 Cl2 88.38(9) . . ?
C1 N2 C2 111.3(2) . . ?
C1 N2 C4 127.3(2) . . ?
C4 N2 C2 119.4(2) . . ?
C1 N1 C3 110.8(2) . . ?
C1 N1 C5 126.9(2) . . ?
C5 N1 C3 119.7(2) . . ?
N2 C1 Si1 124.8(2) . . ?
N2 C1 N1 110.7(2) . . ?
N1 C1 Si1 124.5(2) . . ?
N2 C2 H2A 111.3 . . ?
N2 C2 H2B 111.3 . . ?
N2 C2 C3 102.3(2) . . ?
H2A C2 H2B 109.2 . . ?
C3 C2 H2A 111.3 . . ?
C3 C2 H2B 111.3 . . ?
N1 C3 C2 102.1(2) . . ?
N1 C3 H3A 111.3 . . ?
N1 C3 H3B 111.3 . . ?
C2 C3 H3A 111.3 . . ?
C2 C3 H3B 111.3 . . ?
H3A C3 H3B 109.2 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1 12 8 0.0721 -1.0025 12.0011 8.0005 -0.0696 -0.0082 1.0071
-2 -13 7 0.0329 -1.9972 -13.0024 7.0003 -0.9781 0.1588 -0.1078
0 -17 0 0.0290 0.0036 -17.0021 -0.0001 -0.6640 0.0624 -0.7200
2 -2 -11 0.0722 2.0003 -1.9995 -11.0006 0.6617 -0.0862 -0.7741
2 13 -7 0.0723 1.6224 12.6998 -7.3272 0.9886 -0.1297 0.0770
-14 4 0 0.0732 -14.0016 3.9946 0.0003 0.1643 0.9783 0.2485
-4 -12 -7 0.0545 -3.9978 -12.0032 -7.0004 0.0051 0.3585 -0.9172
9 -10 -5 0.0738 9.0025 -9.9975 -5.0005 -0.0589 -0.5797 -0.7826
14 -1 1 0.0756 14.0010 -0.9942 0.9998 -0.1144 -0.9937 -0.0598

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2

#===END

_database_code_depnum_ccdc_archive 'CCDC 965805'
