# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 1402070'
_audit_update_record             
;
2015-05-20 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_audit_creation_date             2014-03-05
_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         'C8 H5 F15 Si'
_chemical_formula_sum            'C8 H5 F15 Si'
_chemical_formula_weight         414.21
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C8 H5 F15 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'
F F 0.0171 0.0103 '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           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'

_cell_length_a                   8.5336(3)
_cell_length_b                   8.7427(3)
_cell_length_c                   18.1777(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1356.18(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22885
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.4940
_cell_measurement_theta_min      2.2380
_exptl_absorpt_coefficient_mu    0.347
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.899
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.3493
_exptl_crystal_size_mid          0.3377
_exptl_crystal_size_min          0.3311
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0681
_diffrn_reflns_av_unetI/netI     0.0191
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            48786
_diffrn_reflns_theta_full        26.3154
_diffrn_reflns_theta_max         27.6532
_diffrn_reflns_theta_min         2.24
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9937
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -6.00   67.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106 -115.0000  -21.5780 73

#__ type_ start__ end____ width___ exp.time_
  2 omega  -11.00   87.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106   77.0000   90.0000 98

#__ type_ start__ end____ width___ exp.time_
  3 omega   -1.00   86.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106   57.0000  -60.0000 87

#__ type_ start__ end____ width___ exp.time_
  4 omega  -52.00   46.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106  -77.0000   60.0000 98

#__ type_ start__ end____ width___ exp.time_
  5 omega  -51.00   36.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106  -57.0000  -60.0000 87

#__ type_ start__ end____ width___ exp.time_
  6 omega   34.00   92.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106 -178.0000 -120.0000 58

#__ type_ start__ end____ width___ exp.time_
  7 omega   -1.00   86.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106   57.0000    0.0000 87

#__ type_ start__ end____ width___ exp.time_
  8 omega    7.00   77.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106 -133.0000 -128.0000 70

#__ type_ start__ end____ width___ exp.time_
  9 omega  -11.00   87.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106   77.0000 -180.0000 98

#__ type_ start__ end____ width___ exp.time_
 10 omega  -40.00   53.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4887   38.0000 -120.0000 93

#__ type_ start__ end____ width___ exp.time_
 11 omega  -54.00   89.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106    0.0000 -150.0000 143

#__ type_ start__ end____ width___ exp.time_
 12 omega  -54.00   89.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106    0.0000 -180.0000 143

#__ type_ start__ end____ width___ exp.time_
 13 omega  -20.00   58.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106  -99.0000  150.0000 78

#__ type_ start__ end____ width___ exp.time_
 14 omega  -54.00   89.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106    0.0000 -120.0000 143

#__ type_ start__ end____ width___ exp.time_
 15 omega  -91.00  -35.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4887 -178.0000    0.0000 56

#__ type_ start__ end____ width___ exp.time_
 16 omega  -80.00   -9.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4887  137.0000 -159.4054 71

#__ type_ start__ end____ width___ exp.time_
 17 omega  -78.00   -8.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4887  134.0000   30.1764 70

#__ type_ start__ end____ width___ exp.time_
 18 omega  -67.00    6.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      -17.4887  115.0000   -3.3561 73

#__ type_ start__ end____ width___ exp.time_
 19 omega  -54.00   89.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106    0.0000  -60.0000 143

#__ type_ start__ end____ width___ exp.time_
 20 omega  -54.00  -39.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -       17.4106    0.0000  -30.0000 15
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0828245000
_diffrn_orient_matrix_UB_12      0.0016429000
_diffrn_orient_matrix_UB_13      0.0030315000
_diffrn_orient_matrix_UB_21      -0.0065125000
_diffrn_orient_matrix_UB_22      0.0008588000
_diffrn_orient_matrix_UB_23      0.0388916000
_diffrn_orient_matrix_UB_31      0.0015259000
_diffrn_orient_matrix_UB_32      -0.0811500000
_diffrn_orient_matrix_UB_33      0.0004675000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_number_gt                3039
_reflns_number_total             3118
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_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  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(17)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0385
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0503P)²+0.8531P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1015
_refine_ls_wR_factor_ref         0.1025
_refine_special_details          
;
 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     direct
_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
Si1 Si 0.17137(7) 0.47844(8) 0.40598(3) 0.02050(14) Uani 1 1 d . . .
F1 F 0.14042(17) 0.48716(19) 0.26005(8) 0.0291(3) Uani 1 1 d . . .
F2 F 0.12343(18) 0.71166(18) 0.31272(9) 0.0305(3) Uani 1 1 d . . .
F3 F 0.3678(2) 0.6648(2) 0.21621(9) 0.0393(4) Uani 1 1 d . . .
F4 F 0.43410(19) 0.7262(2) 0.32631(9) 0.0360(4) Uani 1 1 d . . .
F5 F 0.46186(17) 0.4942(2) 0.28932(9) 0.0346(4) Uani 1 1 d . . .
F6 F 0.2519(2) 0.7402(2) 0.47117(9) 0.0412(4) Uani 1 1 d . . .
F7 F 0.4496(2) 0.5805(2) 0.46463(9) 0.0391(4) Uani 1 1 d . . .
F8 F 0.3570(3) 0.6374(3) 0.60226(9) 0.0606(6) Uani 1 1 d . . .
F9 F 0.3124(3) 0.4061(2) 0.57114(9) 0.0437(4) Uani 1 1 d . . .
F10 F 0.1221(3) 0.5650(3) 0.57847(10) 0.0541(6) Uani 1 1 d . . .
F11 F 0.41309(17) 0.2728(2) 0.41654(9) 0.0324(4) Uani 1 1 d . . .
F12 F 0.1913(2) 0.20305(18) 0.46724(9) 0.0334(3) Uani 1 1 d . . .
F13 F 0.2698(3) 0.0243(2) 0.35748(12) 0.0511(5) Uani 1 1 d . . .
F14 F 0.0688(2) 0.1608(2) 0.32919(10) 0.0431(4) Uani 1 1 d . . .
F15 F 0.2939(2) 0.2105(2) 0.28185(9) 0.0368(4) Uani 1 1 d . . .
C1 C 0.2059(3) 0.5790(3) 0.31239(13) 0.0243(5) Uani 1 1 d . . .
C2 C 0.3718(3) 0.6171(3) 0.28557(13) 0.0277(5) Uani 1 1 d . . .
C3 C 0.2933(3) 0.5902(3) 0.47789(13) 0.0290(5) Uani 1 1 d . . .
C4 C 0.2715(4) 0.5496(3) 0.55957(14) 0.0346(6) Uani 1 1 d . . .
C5 C 0.2549(3) 0.2722(3) 0.40680(14) 0.0248(5) Uani 1 1 d . . .
C6 C 0.2222(3) 0.1638(3) 0.34257(16) 0.0308(5) Uani 1 1 d . . .
C7 C -0.0385(3) 0.4861(3) 0.42924(14) 0.0305(5) Uani 1 1 d . . .
H7A H -0.0586 0.4073 0.4672 0.037 Uiso 1 1 calc R . .
H7B H -0.0593 0.5868 0.4522 0.037 Uiso 1 1 calc R . .
C8 C -0.1582(3) 0.4635(4) 0.36774(18) 0.0401(7) Uani 1 1 d . . .
H8A H -0.1443 0.5432 0.3304 0.060 Uiso 1 1 calc R . .
H8B H -0.2643 0.4699 0.3882 0.060 Uiso 1 1 calc R . .
H8C H -0.1429 0.3628 0.3452 0.060 Uiso 1 1 calc R . .


_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 C1 1.938(2) . ?
Si1 C3 1.936(3) . ?
Si1 C5 1.939(3) . ?
Si1 C7 1.841(2) . ?
F1 C1 1.365(3) . ?
F2 C1 1.356(3) . ?
F3 C2 1.328(3) . ?
F4 C2 1.319(3) . ?
F5 C2 1.323(3) . ?
F6 C3 1.364(3) . ?
F7 C3 1.358(3) . ?
F8 C4 1.313(3) . ?
F9 C4 1.318(3) . ?
F10 C4 1.327(4) . ?
F11 C5 1.362(3) . ?
F12 C5 1.366(3) . ?
F13 C6 1.314(4) . ?
F14 C6 1.331(3) . ?
F15 C6 1.326(3) . ?
C1 C2 1.534(3) . ?
C3 C4 1.538(4) . ?
C5 C6 1.530(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.527(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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
C1 Si1 C5 111.90(12) . . ?
C3 Si1 C1 106.37(11) . . ?
C3 Si1 C5 105.47(12) . . ?
C7 Si1 C1 109.46(11) . . ?
C7 Si1 C3 110.45(13) . . ?
C7 Si1 C5 112.93(12) . . ?
F1 C1 Si1 106.41(16) . . ?
F1 C1 C2 106.51(19) . . ?
F2 C1 Si1 107.77(16) . . ?
F2 C1 F1 107.07(18) . . ?
F2 C1 C2 107.1(2) . . ?
C2 C1 Si1 121.20(17) . . ?
F3 C2 C1 110.3(2) . . ?
F4 C2 F3 108.5(2) . . ?
F4 C2 F5 108.9(2) . . ?
F4 C2 C1 110.5(2) . . ?
F5 C2 F3 108.6(2) . . ?
F5 C2 C1 110.1(2) . . ?
F6 C3 Si1 106.59(17) . . ?
F6 C3 C4 106.1(2) . . ?
F7 C3 Si1 112.12(18) . . ?
F7 C3 F6 107.4(2) . . ?
F7 C3 C4 106.0(2) . . ?
C4 C3 Si1 118.05(19) . . ?
F8 C4 F9 108.4(2) . . ?
F8 C4 F10 108.7(3) . . ?
F8 C4 C3 111.6(2) . . ?
F9 C4 F10 108.0(3) . . ?
F9 C4 C3 110.0(2) . . ?
F10 C4 C3 110.0(2) . . ?
F11 C5 Si1 111.21(18) . . ?
F11 C5 F12 106.9(2) . . ?
F11 C5 C6 106.4(2) . . ?
F12 C5 Si1 105.77(16) . . ?
F12 C5 C6 105.5(2) . . ?
C6 C5 Si1 120.21(18) . . ?
F13 C6 F14 108.9(2) . . ?
F13 C6 F15 108.4(2) . . ?
F13 C6 C5 111.2(2) . . ?
F14 C6 C5 109.3(2) . . ?
F15 C6 F14 107.9(2) . . ?
F15 C6 C5 111.1(2) . . ?
Si1 C7 H7A 107.7 . . ?
Si1 C7 H7B 107.7 . . ?
H7A C7 H7B 107.1 . . ?
C8 C7 Si1 118.55(19) . . ?
C8 C7 H7A 107.7 . . ?
C8 C7 H7B 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 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
0 0 1 0.1672 -0.0004 0.0001 0.9982 0.0030 0.0388 0.0005
-1 0 2 0.1655 -0.9983 0.0002 1.9959 -0.0766 0.0841 -0.0006
0 -1 0 0.1688 -0.0003 -0.9834 0.0000 -0.0016 -0.0008 0.0798
0 1 0 0.1688 0.0003 0.9834 -0.0000 0.0016 0.0008 -0.0798
1 0 2 0.1705 0.9967 0.0002 1.9971 0.0886 0.0712 0.0024
0 0 -1 0.1672 0.0004 -0.0001 -0.9982 -0.0030 -0.0388 -0.0005
-1 0 -2 0.1705 -0.9967 -0.0002 -1.9971 -0.0886 -0.0712 -0.0024
-2 0 1 0.1655 -1.9953 0.0001 0.9970 -0.1622 0.0518 -0.0026
1 0 -2 0.1655 0.9983 -0.0002 -1.9959 0.0766 -0.0841 0.0006
2 0 -1 0.1655 1.9953 -0.0001 -0.9970 0.1622 -0.0518 0.0026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 1402071'
_audit_update_record             
;
2015-05-20 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C8 H5 F15 O Si'
_chemical_formula_sum            'C8 H5 F15 O Si'
_chemical_formula_weight         430.21

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'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   10.2956(4)
_cell_length_b                   8.9617(2)
_cell_length_c                   15.4672(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.9977(16)
_cell_angle_gamma                90.00
_cell_volume                     1426.88(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6970
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      27.48

_exptl_crystal_description       'in situ'
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.003
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9051
_exptl_absorpt_correction_T_max  0.9051
_exptl_absorpt_process_details   
'Denzo and Scalepack (Otwinowski & Minor, 1997)'


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13230
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.46
_reflns_number_total             3163
_reflns_number_gt                2402
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect, Bruker AXS, 2004'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'Denzo and Scalepack (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL-PLUS (1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'


_refine_special_details          
; 
 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. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0424P)²+0.0000P] where P=(Fo²+2Fc²)/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_number_reflns         3163
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0749
_refine_ls_wR_factor_gt          0.0710
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.000
_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
Si1 Si 0.51139(4) 0.29670(4) 0.20529(3) 0.01855(11) Uani 1 1 d . . .
F1 F 0.37246(9) 0.53241(9) 0.14329(6) 0.0314(2) Uani 1 1 d . . .
F2 F 0.27478(9) 0.40561(11) 0.24439(6) 0.0338(2) Uani 1 1 d . . .
F3 F 0.22229(10) 0.18368(10) 0.13260(7) 0.0368(3) Uani 1 1 d . . .
F4 F 0.15289(9) 0.39922(11) 0.09081(7) 0.0394(3) Uani 1 1 d . . .
F5 F 0.31840(10) 0.30004(10) 0.02954(6) 0.0327(2) Uani 1 1 d . . .
F6 F 0.58455(9) 0.39633(9) 0.04751(6) 0.0284(2) Uani 1 1 d . . .
F7 F 0.67002(9) 0.52207(9) 0.15646(6) 0.0298(2) Uani 1 1 d . . .
F8 F 0.84778(10) 0.37448(10) 0.06794(7) 0.0406(3) Uani 1 1 d . . .
F9 F 0.82413(10) 0.27581(12) 0.19370(7) 0.0411(3) Uani 1 1 d . . .
F10 F 0.74633(9) 0.16626(9) 0.08013(6) 0.0299(2) Uani 1 1 d . . .
F11 F 0.50747(9) 0.51906(9) 0.32602(6) 0.0288(2) Uani 1 1 d . . .
F12 F 0.68430(9) 0.38260(10) 0.33006(6) 0.0304(2) Uani 1 1 d . . .
F13 F 0.53432(11) 0.35406(10) 0.47097(6) 0.0379(3) Uani 1 1 d . . .
F14 F 0.55180(11) 0.15275(10) 0.39664(6) 0.0373(3) Uani 1 1 d . . .
F15 F 0.37336(10) 0.27712(12) 0.39185(7) 0.0421(3) Uani 1 1 d . . .
O1 O 0.48504(11) 0.04899(10) 0.11693(7) 0.0265(3) Uani 1 1 d . . .
C1 C 0.34857(16) 0.39097(16) 0.17166(10) 0.0244(3) Uani 1 1 d . . .
C2 C 0.25893(16) 0.31668(17) 0.10436(11) 0.0274(4) Uani 1 1 d . . .
C3 C 0.63836(15) 0.38136(15) 0.12820(10) 0.0226(3) Uani 1 1 d . . .
C4 C 0.76687(16) 0.29842(16) 0.11694(11) 0.0251(3) Uani 1 1 d . . .
C5 C 0.55226(15) 0.37664(15) 0.31895(10) 0.0223(3) Uani 1 1 d . . .
C6 C 0.50175(16) 0.28992(16) 0.39677(10) 0.0268(4) Uani 1 1 d . . .
C7 C 0.50895(15) 0.08902(15) 0.20418(10) 0.0214(3) Uani 1 1 d . . .
H7A H 0.5933 0.0484 0.2249 0.026 Uiso 1 1 calc R . .
H7B H 0.4394 0.0505 0.2415 0.026 Uiso 1 1 calc R . .
C8 C 0.47890(17) -0.10899(16) 0.10464(12) 0.0316(4) Uani 1 1 d . . .
H8A H 0.5602 -0.1545 0.1254 0.047 Uiso 1 1 calc R . .
H8B H 0.4663 -0.1310 0.0430 0.047 Uiso 1 1 calc R . .
H8C H 0.4061 -0.1497 0.1371 0.047 Uiso 1 1 calc R . .


_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 C7 1.8614(14) . ?
Si1 C5 1.9379(16) . ?
Si1 C3 1.9392(16) . ?
Si1 C1 1.9401(16) . ?
Si1 O1 2.6185(10) . ?
F1 C1 1.3651(17) . ?
F2 C1 1.3745(19) . ?
F3 C2 1.3264(17) . ?
F4 C2 1.3323(18) . ?
F5 C2 1.3271(19) . ?
F6 C3 1.3633(18) . ?
F7 C3 1.3721(16) . ?
F8 C4 1.3247(18) . ?
F9 C4 1.3318(19) . ?
F10 C4 1.3294(16) . ?
F11 C5 1.3621(16) . ?
F12 C5 1.3683(18) . ?
F13 C6 1.3217(18) . ?
F14 C6 1.3330(17) . ?
F15 C6 1.328(2) . ?
O1 C7 1.4138(18) . ?
O1 C8 1.4298(17) . ?
C1 C2 1.531(2) . ?
C3 C4 1.530(2) . ?
C5 C6 1.531(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?

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
C7 Si1 C5 112.38(7) . . ?
C7 Si1 C3 113.24(7) . . ?
C5 Si1 C3 105.97(7) . . ?
C7 Si1 C1 114.92(7) . . ?
C5 Si1 C1 104.79(7) . . ?
C3 Si1 C1 104.68(7) . . ?
C7 Si1 O1 31.38(5) . . ?
C5 Si1 O1 143.69(5) . . ?
C3 Si1 O1 94.33(5) . . ?
C1 Si1 O1 98.51(5) . . ?
C7 O1 C8 112.63(12) . . ?
C7 O1 Si1 43.28(6) . . ?
C8 O1 Si1 155.90(10) . . ?
F1 C1 F2 106.24(11) . . ?
F1 C1 C2 107.15(13) . . ?
F2 C1 C2 105.23(13) . . ?
F1 C1 Si1 109.32(10) . . ?
F2 C1 Si1 108.03(10) . . ?
C2 C1 Si1 120.04(10) . . ?
F3 C2 F5 108.92(12) . . ?
F3 C2 F4 108.29(13) . . ?
F5 C2 F4 108.33(13) . . ?
F3 C2 C1 109.77(13) . . ?
F5 C2 C1 111.09(13) . . ?
F4 C2 C1 110.37(13) . . ?
F6 C3 F7 106.96(11) . . ?
F6 C3 C4 106.38(12) . . ?
F7 C3 C4 106.36(12) . . ?
F6 C3 Si1 109.50(10) . . ?
F7 C3 Si1 108.82(10) . . ?
C4 C3 Si1 118.26(10) . . ?
F8 C4 F10 108.08(13) . . ?
F8 C4 F9 108.38(13) . . ?
F10 C4 F9 108.11(12) . . ?
F8 C4 C3 111.64(12) . . ?
F10 C4 C3 110.50(13) . . ?
F9 C4 C3 110.04(13) . . ?
F11 C5 F12 106.88(11) . . ?
F11 C5 C6 107.00(12) . . ?
F12 C5 C6 105.75(12) . . ?
F11 C5 Si1 110.53(10) . . ?
F12 C5 Si1 109.14(10) . . ?
C6 C5 Si1 117.01(10) . . ?
F13 C6 F15 108.94(13) . . ?
F13 C6 F14 108.07(13) . . ?
F15 C6 F14 107.75(13) . . ?
F13 C6 C5 112.16(13) . . ?
F15 C6 C5 110.50(13) . . ?
F14 C6 C5 109.28(13) . . ?
O1 C7 Si1 105.35(9) . . ?
O1 C7 H7A 110.7 . . ?
Si1 C7 H7A 110.7 . . ?
O1 C7 H7B 110.7 . . ?
Si1 C7 H7B 110.7 . . ?
H7A C7 H7B 108.8 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

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 Si1 O1 C7 4.80(14) . . . . ?
C3 Si1 O1 C7 129.48(11) . . . . ?
C1 Si1 O1 C7 -124.95(11) . . . . ?
C7 Si1 O1 C8 1.2(2) . . . . ?
C5 Si1 O1 C8 6.0(3) . . . . ?
C3 Si1 O1 C8 130.7(2) . . . . ?
C1 Si1 O1 C8 -123.8(2) . . . . ?
C7 Si1 C1 F1 -157.13(9) . . . . ?
C5 Si1 C1 F1 79.04(11) . . . . ?
C3 Si1 C1 F1 -32.27(12) . . . . ?
O1 Si1 C1 F1 -129.06(10) . . . . ?
C7 Si1 C1 F2 87.67(11) . . . . ?
C5 Si1 C1 F2 -36.16(11) . . . . ?
C3 Si1 C1 F2 -147.47(9) . . . . ?
O1 Si1 C1 F2 115.75(9) . . . . ?
C7 Si1 C1 C2 -32.81(15) . . . . ?
C5 Si1 C1 C2 -156.64(12) . . . . ?
C3 Si1 C1 C2 92.05(13) . . . . ?
O1 Si1 C1 C2 -4.74(13) . . . . ?
F1 C1 C2 F3 -174.03(12) . . . . ?
F2 C1 C2 F3 -61.24(15) . . . . ?
Si1 C1 C2 F3 60.63(17) . . . . ?
F1 C1 C2 F5 65.44(15) . . . . ?
F2 C1 C2 F5 178.23(11) . . . . ?
Si1 C1 C2 F5 -59.90(16) . . . . ?
F1 C1 C2 F4 -54.75(17) . . . . ?
F2 C1 C2 F4 58.05(16) . . . . ?
Si1 C1 C2 F4 179.91(10) . . . . ?
C7 Si1 C3 F6 86.89(11) . . . . ?
C5 Si1 C3 F6 -149.48(9) . . . . ?
C1 Si1 C3 F6 -39.03(11) . . . . ?
O1 Si1 C3 F6 60.95(9) . . . . ?
C7 Si1 C3 F7 -156.52(10) . . . . ?
C5 Si1 C3 F7 -32.89(11) . . . . ?
C1 Si1 C3 F7 77.56(11) . . . . ?
O1 Si1 C3 F7 177.54(10) . . . . ?
C7 Si1 C3 C4 -35.12(14) . . . . ?
C5 Si1 C3 C4 88.51(12) . . . . ?
C1 Si1 C3 C4 -161.04(12) . . . . ?
O1 Si1 C3 C4 -61.06(12) . . . . ?
F6 C3 C4 F8 61.26(15) . . . . ?
F7 C3 C4 F8 -52.51(17) . . . . ?
Si1 C3 C4 F8 -175.16(10) . . . . ?
F6 C3 C4 F10 -59.05(15) . . . . ?
F7 C3 C4 F10 -172.82(11) . . . . ?
Si1 C3 C4 F10 64.53(16) . . . . ?
F6 C3 C4 F9 -178.36(11) . . . . ?
F7 C3 C4 F9 67.86(15) . . . . ?
Si1 C3 C4 F9 -54.78(15) . . . . ?
C7 Si1 C5 F11 -157.42(10) . . . . ?
C3 Si1 C5 F11 78.41(11) . . . . ?
C1 Si1 C5 F11 -31.97(12) . . . . ?
O1 Si1 C5 F11 -160.12(7) . . . . ?
C7 Si1 C5 F12 85.31(11) . . . . ?
C3 Si1 C5 F12 -38.86(11) . . . . ?
C1 Si1 C5 F12 -149.24(9) . . . . ?
O1 Si1 C5 F12 82.62(13) . . . . ?
C7 Si1 C5 C6 -34.65(13) . . . . ?
C3 Si1 C5 C6 -158.82(11) . . . . ?
C1 Si1 C5 C6 90.80(12) . . . . ?
O1 Si1 C5 C6 -37.34(17) . . . . ?
F11 C5 C6 F13 -55.12(16) . . . . ?
F12 C5 C6 F13 58.56(16) . . . . ?
Si1 C5 C6 F13 -179.70(10) . . . . ?
F11 C5 C6 F15 66.65(15) . . . . ?
F12 C5 C6 F15 -179.66(11) . . . . ?
Si1 C5 C6 F15 -57.92(15) . . . . ?
F11 C5 C6 F14 -174.95(12) . . . . ?
F12 C5 C6 F14 -61.27(15) . . . . ?
Si1 C5 C6 F14 60.48(15) . . . . ?
C8 O1 C7 Si1 -179.47(10) . . . . ?
C5 Si1 C7 O1 -176.93(9) . . . . ?
C3 Si1 C7 O1 -56.89(12) . . . . ?
C1 Si1 C7 O1 63.36(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.280
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.059
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 1402072'
_audit_update_record             
;
2015-05-20 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_audit_creation_date             2014-03-07
_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         'C9 H8 F15 N Si'
_chemical_formula_sum            'C9 H8 F15 N Si'
_chemical_formula_weight         443.25
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C9 H8 F15 N 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'
F F 0.0171 0.0103 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.6077(3)
_cell_length_b                   15.7881(7)
_cell_length_c                   12.7448(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.425(4)
_cell_angle_gamma                90.00
_cell_volume                     1529.41(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5970
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      27.7340
_cell_measurement_theta_min      2.9580
_exptl_absorpt_coefficient_mu    0.317
_exptl_absorpt_correction_T_max  1.652
_exptl_absorpt_correction_T_min  0.982
_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    1.925
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_crystal_preparation       
'in situ grown at 155K and cooled down to 100K with 20 K/h.'
_exptl_crystal_size_max          0.3096
_exptl_crystal_size_mid          0.1906
_exptl_crystal_size_min          0.1808
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16214
_diffrn_reflns_theta_full        24.9737
_diffrn_reflns_theta_max         28.9790
_diffrn_reflns_theta_min         2.58
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 16.1901
_diffrn_measured_fraction_theta_full 0.9989
_diffrn_measured_fraction_theta_max 0.8567
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -35.00   52.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7120   57.0000 -180.0000 87

#__ type_ start__ end____ width___ exp.time_
  2 omega  -80.00  -14.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7120  139.0000  -81.4378 66

#__ type_ start__ end____ width___ exp.time_
  3 omega  -59.00  -34.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -16.7120  178.0000 -120.0000 25

#__ type_ start__ end____ width___ exp.time_
  4 omega    4.00   77.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7120   57.0000  -30.0000 73

#__ type_ start__ end____ width___ exp.time_
  5 omega  -52.00   27.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7120  -57.0000   60.0000 79

#__ type_ start__ end____ width___ exp.time_
  6 omega  -20.00   57.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7120  -99.0000  -90.0000 77

#__ type_ start__ end____ width___ exp.time_
  7 omega   28.00   66.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7120 -115.0000  115.0000 38

#__ type_ start__ end____ width___ exp.time_
  8 omega    4.00   87.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7120   38.0000 -180.0000 83

#__ type_ start__ end____ width___ exp.time_
  9 omega    4.00   71.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7120   57.0000 -120.0000 67

#__ type_ start__ end____ width___ exp.time_
 10 omega   -8.00   10.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       16.7120   77.0000   60.0000 18
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0266832000
_diffrn_orient_matrix_UB_12      0.0417726000
_diffrn_orient_matrix_UB_13      -0.0123127000
_diffrn_orient_matrix_UB_21      0.0345565000
_diffrn_orient_matrix_UB_22      -0.0148903000
_diffrn_orient_matrix_UB_23      -0.0474183000
_diffrn_orient_matrix_UB_31      -0.0824100000
_diffrn_orient_matrix_UB_32      0.0072560000
_diffrn_orient_matrix_UB_33      -0.0265574000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                2142
_reflns_number_total             2685
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.97
_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  
;
SHELXH, 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         0.399
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         2685
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0407
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0376P)²+1.7687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1040
_refine_special_details          
;
 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     direct
_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
Si1 Si 0.26402(9) 0.24766(5) 0.49135(6) 0.0208(2) Uani 1 1 d . . .
F1 F 0.1837(2) 0.23494(11) 0.28115(14) 0.0337(4) Uani 1 1 d . . .
F2 F 0.3565(2) 0.13561(11) 0.34594(14) 0.0338(4) Uani 1 1 d . . .
F3 F 0.0556(2) 0.07440(12) 0.44898(16) 0.0444(5) Uani 1 1 d . . .
F4 F 0.0586(3) 0.06965(13) 0.28061(17) 0.0515(6) Uani 1 1 d . . .
F5 F -0.0957(2) 0.16368(12) 0.35586(16) 0.0421(5) Uani 1 1 d . . .
F6 F -0.0650(2) 0.24933(10) 0.55178(14) 0.0316(4) Uani 1 1 d . . .
F7 F -0.0245(2) 0.34274(10) 0.42753(13) 0.0319(4) Uani 1 1 d . . .
F8 F -0.1074(2) 0.40454(12) 0.62103(15) 0.0397(5) Uani 1 1 d . . .
F9 F 0.1419(3) 0.44628(11) 0.56757(17) 0.0455(5) Uani 1 1 d . . .
F10 F 0.1317(2) 0.35021(13) 0.68855(15) 0.0447(5) Uani 1 1 d . . .
F11 F 0.4840(3) 0.36969(12) 0.55061(15) 0.0442(5) Uani 1 1 d . . .
F12 F 0.6011(2) 0.27899(12) 0.44352(17) 0.0452(5) Uani 1 1 d . . .
F13 F 0.2898(2) 0.43064(12) 0.37075(17) 0.0488(6) Uani 1 1 d . . .
F14 F 0.4506(3) 0.35121(12) 0.27834(15) 0.0449(5) Uani 1 1 d . . .
F15 F 0.5718(2) 0.44481(11) 0.37972(16) 0.0449(5) Uani 1 1 d . . .
N1 N 0.3969(3) 0.09841(14) 0.5872(2) 0.0259(6) Uani 1 1 d . . .
C1 C 0.2109(4) 0.18206(18) 0.3659(2) 0.0254(6) Uani 1 1 d . . .
C2 C 0.0547(4) 0.12088(19) 0.3627(3) 0.0321(7) Uani 1 1 d . . .
C3 C 0.0500(4) 0.30975(18) 0.5172(2) 0.0250(6) Uani 1 1 d . . .
C4 C 0.0539(4) 0.37908(19) 0.5999(3) 0.0311(7) Uani 1 1 d . . .
C5 C 0.4536(4) 0.32484(18) 0.4601(3) 0.0276(7) Uani 1 1 d . . .
C6 C 0.4403(4) 0.38937(19) 0.3712(3) 0.0302(7) Uani 1 1 d . . .
C7 C 0.3237(4) 0.18158(18) 0.6092(2) 0.0258(7) Uani 1 1 d . . .
H7A H 0.204(4) 0.1775(19) 0.644(3) 0.036(9) Uiso 1 1 d . . .
H7B H 0.389(4) 0.213(2) 0.658(3) 0.033(9) Uiso 1 1 d . . .
C8 C 0.5841(4) 0.1023(2) 0.5707(3) 0.0334(7) Uani 1 1 d . . .
H8A H 0.613(4) 0.138(2) 0.510(3) 0.043(10) Uiso 1 1 d . . .
H8B H 0.653(4) 0.127(2) 0.630(3) 0.043(10) Uiso 1 1 d . . .
H8C H 0.628(4) 0.044(2) 0.560(3) 0.032(8) Uiso 1 1 d . . .
C9 C 0.3624(5) 0.0404(2) 0.6737(3) 0.0362(8) Uani 1 1 d . . .
H9A H 0.430(4) 0.059(2) 0.740(3) 0.039(9) Uiso 1 1 d . . .
H9B H 0.400(5) -0.017(3) 0.655(3) 0.055(11) Uiso 1 1 d . . .
H9C H 0.242(4) 0.0376(18) 0.682(2) 0.026(8) 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
Si1 C1 1.933(3) . ?
Si1 C3 1.941(3) . ?
Si1 C5 1.942(3) . ?
Si1 C7 1.869(3) . ?
F1 C1 1.374(3) . ?
F2 C1 1.362(3) . ?
F3 C2 1.321(4) . ?
F4 C2 1.324(4) . ?
F5 C2 1.329(4) . ?
F6 C3 1.379(3) . ?
F7 C3 1.358(3) . ?
F8 C4 1.329(3) . ?
F9 C4 1.329(4) . ?
F10 C4 1.333(4) . ?
F11 C5 1.364(4) . ?
F12 C5 1.359(3) . ?
F13 C6 1.317(3) . ?
F14 C6 1.333(4) . ?
F15 C6 1.330(3) . ?
N1 C7 1.458(4) . ?
N1 C8 1.450(4) . ?
N1 C9 1.466(4) . ?
C1 C2 1.530(4) . ?
C3 C4 1.519(4) . ?
C5 C6 1.524(4) . ?
C7 H7A 1.03(3) . ?
C7 H7B 0.93(3) . ?
C8 H8A 0.99(4) . ?
C8 H8B 0.98(4) . ?
C8 H8C 0.99(3) . ?
C9 H9A 1.01(4) . ?
C9 H9B 0.98(4) . ?
C9 H9C 0.93(3) . ?

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
C1 Si1 C3 105.27(12) . . ?
C1 Si1 C5 107.34(13) . . ?
C3 Si1 C5 110.71(13) . . ?
C7 Si1 C1 113.62(13) . . ?
C7 Si1 C3 108.82(13) . . ?
C7 Si1 C5 110.95(13) . . ?
C7 N1 C9 109.7(2) . . ?
C8 N1 C7 112.0(2) . . ?
C8 N1 C9 110.1(3) . . ?
F1 C1 Si1 110.12(18) . . ?
F1 C1 C2 105.8(2) . . ?
F2 C1 Si1 107.45(18) . . ?
F2 C1 F1 106.1(2) . . ?
F2 C1 C2 107.0(2) . . ?
C2 C1 Si1 119.7(2) . . ?
F3 C2 F4 108.6(3) . . ?
F3 C2 F5 108.1(3) . . ?
F3 C2 C1 110.6(2) . . ?
F4 C2 F5 107.9(2) . . ?
F4 C2 C1 111.3(3) . . ?
F5 C2 C1 110.2(2) . . ?
F6 C3 Si1 104.65(17) . . ?
F6 C3 C4 105.7(2) . . ?
F7 C3 Si1 112.0(2) . . ?
F7 C3 F6 106.7(2) . . ?
F7 C3 C4 107.6(2) . . ?
C4 C3 Si1 119.3(2) . . ?
F8 C4 F9 107.6(2) . . ?
F8 C4 F10 108.2(3) . . ?
F8 C4 C3 111.5(2) . . ?
F9 C4 F10 108.9(3) . . ?
F9 C4 C3 110.8(3) . . ?
F10 C4 C3 109.7(2) . . ?
F11 C5 Si1 104.7(2) . . ?
F11 C5 C6 106.6(2) . . ?
F12 C5 Si1 108.83(18) . . ?
F12 C5 F11 107.3(2) . . ?
F12 C5 C6 105.6(2) . . ?
C6 C5 Si1 123.0(2) . . ?
F13 C6 F14 107.7(3) . . ?
F13 C6 F15 109.0(2) . . ?
F13 C6 C5 111.4(3) . . ?
F14 C6 C5 110.7(2) . . ?
F15 C6 F14 107.3(2) . . ?
F15 C6 C5 110.7(3) . . ?
Si1 C7 H7A 101.3(18) . . ?
Si1 C7 H7B 110(2) . . ?
N1 C7 Si1 115.5(2) . . ?
N1 C7 H7A 112.2(17) . . ?
N1 C7 H7B 114.5(19) . . ?
H7A C7 H7B 101(3) . . ?
N1 C8 H8A 113(2) . . ?
N1 C8 H8B 114(2) . . ?
N1 C8 H8C 108.5(18) . . ?
H8A C8 H8B 104(3) . . ?
H8A C8 H8C 110(3) . . ?
H8B C8 H8C 107(3) . . ?
N1 C9 H9A 109.7(19) . . ?
N1 C9 H9B 109(2) . . ?
N1 C9 H9C 109.0(19) . . ?
H9A C9 H9B 110(3) . . ?
H9A C9 H9C 113(3) . . ?
H9B C9 H9C 107(3) . . ?

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
2 -18 -11 0.0934 2.0000 -18.0000 -11.0000 -0.5631 0.8587 -0.0033
-2 18 11 0.0934 -2.0000 18.0000 11.0000 0.5631 -0.8587 0.0033
6 13 -12 0.0968 6.0000 13.0000 -12.0000 0.8509 0.5828 -0.0814
-6 -13 12 0.0968 -6.0000 -13.0000 12.0000 -0.8509 -0.5828 0.0814
-9 4 -8 0.1500 -9.0000 4.0000 -8.0000 0.0254 0.0088 0.9832
9 -4 8 0.1500 9.0000 -4.0000 8.0000 -0.0254 -0.0088 -0.9832
-5 5 15 0.0953 -5.0000 5.0000 15.0000 -0.1092 -0.9585 0.0500
5 -5 -15 0.0953 5.0000 -5.0000 -15.0000 0.1092 0.9585 -0.0500
-3 -21 2 0.0904 -3.0000 -21.0000 2.0000 -0.9819 0.1142 0.0417
3 21 -2 0.0904 3.0000 21.0000 -2.0000 0.9819 -0.1142 -0.0417

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_compound4
_database_code_depnum_ccdc_archive 'CCDC 1402073'
_audit_update_record             
;
2015-05-20 deposited with the CCDC.
2015-06-24 downloaded from the CCDC.
;
_audit_creation_date             2014-09-09
_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         'C8 H6 F15 N O Si'
_chemical_formula_sum            'C8 H6 F15 N O Si'
_chemical_formula_weight         445.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C8 H6 F15 N O 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'
F F 0.0171 0.0103 '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'

_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_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.0664(3)
_cell_length_b                   13.2774(13)
_cell_length_c                   14.9990(10)
_cell_angle_alpha                105.422(7)
_cell_angle_beta                 91.660(5)
_cell_angle_gamma                104.381(6)
_cell_volume                     1492.26(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35277
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      31.5800
_cell_measurement_theta_min      1.6540
_exptl_absorpt_coefficient_mu    0.330
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.885
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cylindrically
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.4893
_exptl_crystal_size_mid          0.2229
_exptl_crystal_size_min          0.2032
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            87610
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.031
_diffrn_reflns_theta_min         1.847
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0951
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9995
_diffrn_measured_fraction_theta_max 0.9995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -13.00   97.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   19.0000  -30.0000 110

#__ type_ start__ end____ width___ exp.time_
  2 omega   -4.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   77.0000 -120.0000 98

#__ type_ start__ end____ width___ exp.time_
  3 omega    6.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   57.0000  120.0000 87

#__ type_ start__ end____ width___ exp.time_
  4 omega  -20.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  -99.0000  150.0000 85

#__ type_ start__ end____ width___ exp.time_
  5 omega   -4.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   77.0000  -30.0000 98

#__ type_ start__ end____ width___ exp.time_
  6 omega   35.00   99.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  178.0000   30.0000 64

#__ type_ start__ end____ width___ exp.time_
  7 omega  -44.00   54.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  -77.0000   30.0000 98

#__ type_ start__ end____ width___ exp.time_
  8 omega  -20.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  -99.0000  -90.0000 85

#__ type_ start__ end____ width___ exp.time_
  9 omega   -4.00   94.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   77.0000  150.0000 98

#__ type_ start__ end____ width___ exp.time_
 10 omega    6.00   93.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   57.0000   90.0000 87

#__ type_ start__ end____ width___ exp.time_
 11 omega  -47.00   63.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  -19.0000  150.0000 110

#__ type_ start__ end____ width___ exp.time_
 12 omega  -84.00   -8.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000  134.0000 -129.7919 76

#__ type_ start__ end____ width___ exp.time_
 13 omega  -93.00    5.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000  -77.0000    0.0000 98

#__ type_ start__ end____ width___ exp.time_
 14 omega  -95.00   48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000 -180.0000 143

#__ type_ start__ end____ width___ exp.time_
 15 omega  -92.00   -5.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000  -57.0000 -180.0000 87

#__ type_ start__ end____ width___ exp.time_
 16 omega    0.00   78.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489 -123.0000 -135.0000 78

#__ type_ start__ end____ width___ exp.time_
 17 omega   35.00   99.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  178.0000 -180.0000 64

#__ type_ start__ end____ width___ exp.time_
 18 omega   14.00   96.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489 -150.0000   62.0000 82

#__ type_ start__ end____ width___ exp.time_
 19 omega    3.00   96.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489   38.0000   60.0000 93

#__ type_ start__ end____ width___ exp.time_
 20 omega  -20.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       24.9489  -99.0000  -30.0000 85

#__ type_ start__ end____ width___ exp.time_
 21 omega  -95.00   48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000 -120.0000 143

#__ type_ start__ end____ width___ exp.time_
 22 omega  -95.00   48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000  -90.0000 143

#__ type_ start__ end____ width___ exp.time_
 23 omega  -95.00   46.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000  -60.0000 141

#__ type_ start__ end____ width___ exp.time_
 24 omega  -95.00   48.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -23.5000    0.0000 -150.0000 143
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0345482000
_diffrn_orient_matrix_UB_12      0.0528422000
_diffrn_orient_matrix_UB_13      -0.0044551000
_diffrn_orient_matrix_UB_21      -0.0044123000
_diffrn_orient_matrix_UB_22      -0.0218086000
_diffrn_orient_matrix_UB_23      -0.0489011000
_diffrn_orient_matrix_UB_31      -0.0843911000
_diffrn_orient_matrix_UB_32      0.0062402000
_diffrn_orient_matrix_UB_33      -0.0047139000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7516
_reflns_number_total             8724
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     29.97
_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 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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         0.441
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         8724
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0394
_refine_ls_restrained_S_all      1.039
_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)+(0.0354P)²+0.8112P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0967
_refine_special_details          
;
 ?
;
_atom_sites_solution_hydrogens   difmap
_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 0.12854(5) 0.26770(3) 0.94897(3) 0.02701(8) Uani 1 1 d . . . . .
F1 F -0.16034(12) 0.11845(8) 0.85021(6) 0.0446(2) Uani 1 1 d . . . . .
F2 F 0.00181(13) 0.05484(7) 0.92865(7) 0.0426(2) Uani 1 1 d . . . . .
F12 F 0.36954(13) 0.15729(9) 0.91581(8) 0.0497(2) Uani 1 1 d . . . . .
F13 F 0.13652(17) 0.05704(9) 0.76382(7) 0.0596(3) Uani 1 1 d . . . . .
O1 O 0.10113(17) 0.38871(9) 0.96366(8) 0.0444(3) Uani 1 1 d . . . . .
F11 F 0.42835(13) 0.30609(9) 0.87203(9) 0.0572(3) Uani 1 1 d . . . . .
F6 F 0.11486(17) 0.32761(11) 1.13266(7) 0.0622(3) Uani 1 1 d . . . . .
F15 F 0.19165(18) 0.20178(10) 0.71991(8) 0.0619(3) Uani 1 1 d . . . . .
F5 F -0.12500(16) 0.13125(11) 1.08464(8) 0.0593(3) Uani 1 1 d . . . . .
F7 F 0.24615(17) 0.19748(9) 1.09271(8) 0.0603(3) Uani 1 1 d . . . . .
F14 F 0.39280(19) 0.12598(12) 0.73538(10) 0.0758(4) Uani 1 1 d . . . . .
C1 C -0.06505(19) 0.14046(12) 0.93327(10) 0.0337(3) Uani 1 1 d . . . . .
F3 F -0.25072(17) 0.22548(13) 1.02463(9) 0.0725(4) Uani 1 1 d . . . . .
N1 N 0.03271(17) 0.34213(10) 0.86282(9) 0.0367(3) Uani 1 1 d . . . . .
C6 C 0.2529(3) 0.14899(15) 0.77072(13) 0.0470(4) Uani 1 1 d . . . . .
F4 F -0.33014(17) 0.05166(14) 0.97526(10) 0.0867(5) Uani 1 1 d . . . . .
C5 C 0.29878(19) 0.21738(12) 0.87269(12) 0.0363(3) Uani 1 1 d . . . . .
C3 C 0.2301(2) 0.29059(14) 1.07507(11) 0.0420(4) Uani 1 1 d . . . . .
F8 F 0.39554(17) 0.47031(9) 1.10280(11) 0.0723(4) Uani 1 1 d . . . . .
C2 C -0.1954(2) 0.13637(17) 1.00596(13) 0.0503(4) Uani 1 1 d . . . . .
F10 F 0.4409(2) 0.38750(13) 1.20124(11) 0.0999(6) Uani 1 1 d . . . . .
F9 F 0.52713(16) 0.34656(12) 1.06651(12) 0.0889(5) Uani 1 1 d . . . . .
C8 C 0.1373(3) 0.41242(16) 0.81281(16) 0.0545(5) Uani 1 1 d . . . . .
C7 C -0.1479(3) 0.34663(19) 0.85594(15) 0.0534(5) Uani 1 1 d . . . . .
C4 C 0.4016(3) 0.37488(15) 1.11169(14) 0.0558(5) Uani 1 1 d . . . . .
Si2 Si 0.67899(6) 0.22683(3) 0.44076(3) 0.03464(10) Uani 1 1 d . . . . .
F16 F 0.50993(14) 0.38322(8) 0.45134(7) 0.0460(2) Uani 1 1 d . . . . .
F17 F 0.73709(15) 0.43061(8) 0.55174(8) 0.0553(3) Uani 1 1 d . . . . .
F30B F 0.6232(14) 0.1400(8) 0.5826(7) 0.0474(17) Uani 0.373(5) 1 d . . P A 2
N2 N 0.50212(16) 0.17284(10) 0.32215(8) 0.0342(3) Uani 1 1 d . . . . .
O2 O 0.54331(17) 0.11107(9) 0.38634(8) 0.0449(3) Uani 1 1 d . . . . .
F22 F 0.92796(15) 0.20701(11) 0.32451(8) 0.0659(4) Uani 1 1 d . . . . .
F20 F 0.56618(18) 0.32597(10) 0.66131(7) 0.0622(3) Uani 1 1 d . . . . .
F18 F 0.35153(15) 0.24441(10) 0.55719(8) 0.0606(3) Uani 1 1 d . . . . .
C9 C 0.5971(2) 0.34767(12) 0.51047(11) 0.0370(3) Uani 1 1 d . . . . .
F25 F 0.8329(2) 0.45709(10) 0.38214(10) 0.0813(5) Uani 1 1 d . . . . .
C10 C 0.4799(3) 0.33388(15) 0.58812(12) 0.0465(4) Uani 1 1 d . . . . .
F23 F 1.03089(17) 0.40862(13) 0.30514(10) 0.0891(5) Uani 1 1 d . . . . .
F19 F 0.4147(2) 0.41743(11) 0.61665(9) 0.0757(4) Uani 1 1 d . . . . .
C16 C 0.5356(2) 0.11473(15) 0.22925(11) 0.0432(4) Uani 1 1 d . . . . .
F24 F 0.76889(17) 0.32996(11) 0.25382(9) 0.0650(3) Uani 1 1 d . . . . .
F21 F 1.00938(15) 0.33947(13) 0.45378(9) 0.0754(4) Uani 1 1 d . . . . .
C15 C 0.3183(2) 0.16804(19) 0.32393(13) 0.0494(4) Uani 1 1 d . . . . .
C11 C 0.8782(2) 0.28986(16) 0.38415(12) 0.0479(4) Uani 1 1 d . . . . .
C13B C 0.8389(7) 0.1938(4) 0.5250(3) 0.0318(10) Uani 0.373(5) 1 d . . P A 2
C12 C 0.8768(2) 0.37286(16) 0.33048(14) 0.0541(5) Uani 1 1 d . . . . .
F27B F 0.9816(4) 0.1678(4) 0.4851(3) 0.0450(8) Uani 0.373(5) 1 d . . P A 2
F29B F 0.8530(6) 0.0900(4) 0.6292(3) 0.0587(12) Uani 0.373(5) 1 d . . P A 2
F28B F 0.7218(5) 0.0071(3) 0.4933(3) 0.0429(8) Uani 0.373(5) 1 d . . P A 2
F26B F 0.9071(9) 0.2779(8) 0.6008(7) 0.0449(12) Uani 0.373(5) 1 d . . P A 2
C14B C 0.7536(6) 0.0986(4) 0.5605(3) 0.0378(11) Uani 0.373(5) 1 d . . P A 2
F26A F 0.6100(8) 0.1158(5) 0.5882(4) 0.0509(11) Uani 0.627(5) 1 d . . P A 1
C13A C 0.7581(4) 0.1744(2) 0.54209(19) 0.0385(7) Uani 0.627(5) 1 d . . P A 1
F29A F 1.0034(3) 0.1231(3) 0.4860(2) 0.0695(7) Uani 0.627(5) 1 d . . P A 1
F30A F 0.8868(4) 0.0520(3) 0.5879(3) 0.0766(9) Uani 0.627(5) 1 d . . P A 1
F28A F 0.7629(4) 0.0019(2) 0.4498(3) 0.0634(8) Uani 0.627(5) 1 d . . P A 1
F27A F 0.8616(6) 0.2600(5) 0.6110(4) 0.0556(10) Uani 0.627(5) 1 d . . P A 1
C14A C 0.8547(4) 0.0867(3) 0.5160(2) 0.0495(9) Uani 0.627(5) 1 d . . P A 1
H15A H 0.293(3) 0.1957(17) 0.3855(16) 0.051(6) Uiso 1 1 d . . . . .
H16A H 0.509(3) 0.1523(17) 0.1875(15) 0.049(5) Uiso 1 1 d . . . . .
H16B H 0.465(3) 0.0409(17) 0.2140(14) 0.048(5) Uiso 1 1 d . . . . .
H16C H 0.653(3) 0.1140(15) 0.2298(13) 0.042(5) Uiso 1 1 d . . . . .
H8A H 0.092(3) 0.3845(18) 0.7493(16) 0.056(6) Uiso 1 1 d . . . . .
H15B H 0.254(3) 0.093(2) 0.3000(17) 0.062(6) Uiso 1 1 d . . . . .
H15C H 0.294(3) 0.2111(19) 0.2853(17) 0.062(7) Uiso 1 1 d . . . . .
H8B H 0.128(3) 0.484(2) 0.8399(18) 0.071(7) Uiso 1 1 d . . . . .
H7A H -0.210(3) 0.309(2) 0.8987(17) 0.066(7) Uiso 1 1 d . . . . .
H8C H 0.256(3) 0.4137(18) 0.8233(16) 0.060(6) Uiso 1 1 d . . . . .
H7B H -0.192(3) 0.3139(18) 0.7927(17) 0.057(6) Uiso 1 1 d . . . . .
H7C H -0.147(3) 0.420(2) 0.8734(18) 0.075(8) 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
Si1 O1 1.6340(11) . ?
Si1 C1 1.9506(16) . ?
Si1 N1 2.0602(13) . ?
Si1 C5 1.9447(15) . ?
Si1 C3 1.9550(16) . ?
F1 C1 1.3665(17) . ?
F2 C1 1.3612(18) . ?
F12 C5 1.3637(18) . ?
F13 C6 1.319(2) . ?
O1 N1 1.5031(16) . ?
F11 C5 1.3693(18) . ?
F6 C3 1.378(2) . ?
F15 C6 1.323(2) . ?
F5 C2 1.320(2) . ?
F7 C3 1.3662(19) . ?
F14 C6 1.330(2) . ?
C1 C2 1.538(2) . ?
F3 C2 1.331(2) . ?
N1 C8 1.471(2) . ?
N1 C7 1.475(2) . ?
C6 C5 1.537(2) . ?
F4 C2 1.322(2) . ?
C3 C4 1.526(3) . ?
F8 C4 1.321(2) . ?
F10 C4 1.327(2) . ?
F9 C4 1.311(3) . ?
C8 H8A 0.95(2) . ?
C8 H8B 0.95(3) . ?
C8 H8C 0.96(2) . ?
C7 H7A 0.99(3) . ?
C7 H7B 0.95(2) . ?
C7 H7C 0.94(3) . ?
Si2 N2 2.0931(13) . ?
Si2 O2 1.6346(12) . ?
Si2 C9 1.9439(16) . ?
Si2 C11 1.947(2) . ?
Si2 C13B 1.984(4) . ?
Si2 C13A 1.983(3) . ?
F16 C9 1.3619(19) . ?
F17 C9 1.3604(18) . ?
F30B C14B 1.315(12) . ?
N2 O2 1.4990(16) . ?
N2 C16 1.471(2) . ?
N2 C15 1.469(2) . ?
F22 C11 1.3741(19) . ?
F20 C10 1.324(2) . ?
F18 C10 1.329(2) . ?
C9 C10 1.541(2) . ?
F25 C12 1.315(2) . ?
C10 F19 1.319(2) . ?
F23 C12 1.321(2) . ?
C16 H16A 0.95(2) . ?
C16 H16B 0.97(2) . ?
C16 H16C 0.95(2) . ?
F24 C12 1.323(2) . ?
F21 C11 1.3667(19) . ?
C15 H15A 0.95(2) . ?
C15 H15B 0.96(2) . ?
C15 H15C 0.96(2) . ?
C11 C12 1.530(3) . ?
C13B F27B 1.389(7) . ?
C13B F26B 1.351(11) . ?
C13B C14B 1.516(7) . ?
F29B C14B 1.334(5) . ?
F28B C14B 1.318(6) . ?
F26A C13A 1.543(6) . ?
C13A F27A 1.383(6) . ?
C13A C14A 1.530(5) . ?
F29A C14A 1.317(4) . ?
F30A C14A 1.323(4) . ?
F28A C14A 1.323(4) . ?

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
O1 Si1 C1 121.87(7) . . ?
O1 Si1 N1 46.26(5) . . ?
O1 Si1 C5 122.38(7) . . ?
O1 Si1 C3 97.29(6) . . ?
C1 Si1 N1 99.76(6) . . ?
C1 Si1 C3 102.37(7) . . ?
C5 Si1 C1 105.71(6) . . ?
C5 Si1 N1 98.78(6) . . ?
C5 Si1 C3 102.60(7) . . ?
C3 Si1 N1 143.54(6) . . ?
N1 O1 Si1 81.99(7) . . ?
F1 C1 Si1 110.01(10) . . ?
F1 C1 C2 105.67(13) . . ?
F2 C1 Si1 107.04(10) . . ?
F2 C1 F1 106.81(12) . . ?
F2 C1 C2 105.54(13) . . ?
C2 C1 Si1 120.94(12) . . ?
O1 N1 Si1 51.76(6) . . ?
C8 N1 Si1 125.13(12) . . ?
C8 N1 O1 106.44(13) . . ?
C8 N1 C7 110.59(15) . . ?
C7 N1 Si1 123.54(13) . . ?
C7 N1 O1 107.03(13) . . ?
F13 C6 F15 108.36(17) . . ?
F13 C6 F14 108.35(15) . . ?
F13 C6 C5 110.99(13) . . ?
F15 C6 F14 108.13(14) . . ?
F15 C6 C5 111.22(14) . . ?
F14 C6 C5 109.70(17) . . ?
F12 C5 Si1 107.76(10) . . ?
F12 C5 F11 106.60(13) . . ?
F12 C5 C6 105.41(13) . . ?
F11 C5 Si1 108.00(10) . . ?
F11 C5 C6 105.85(13) . . ?
C6 C5 Si1 122.30(11) . . ?
F6 C3 Si1 105.16(10) . . ?
F6 C3 C4 104.34(14) . . ?
F7 C3 Si1 113.37(11) . . ?
F7 C3 F6 106.90(15) . . ?
F7 C3 C4 106.20(13) . . ?
C4 C3 Si1 119.84(14) . . ?
F5 C2 C1 111.31(15) . . ?
F5 C2 F3 107.67(16) . . ?
F5 C2 F4 108.53(17) . . ?
F3 C2 C1 109.90(15) . . ?
F4 C2 C1 111.14(16) . . ?
F4 C2 F3 108.17(17) . . ?
N1 C8 H8A 106.7(14) . . ?
N1 C8 H8B 107.1(16) . . ?
N1 C8 H8C 109.1(14) . . ?
H8A C8 H8B 113(2) . . ?
H8A C8 H8C 114(2) . . ?
H8B C8 H8C 107(2) . . ?
N1 C7 H7A 108.6(14) . . ?
N1 C7 H7B 106.5(14) . . ?
N1 C7 H7C 107.0(16) . . ?
H7A C7 H7B 113(2) . . ?
H7A C7 H7C 111(2) . . ?
H7B C7 H7C 110(2) . . ?
F8 C4 C3 110.81(14) . . ?
F8 C4 F10 107.37(16) . . ?
F10 C4 C3 111.3(2) . . ?
F9 C4 C3 111.19(15) . . ?
F9 C4 F8 108.2(2) . . ?
F9 C4 F10 107.84(16) . . ?
O2 Si2 N2 45.38(5) . . ?
O2 Si2 C9 120.64(7) . . ?
O2 Si2 C11 121.55(7) . . ?
O2 Si2 C13B 106.18(14) . . ?
O2 Si2 C13A 94.96(10) . . ?
C9 Si2 N2 99.18(6) . . ?
C9 Si2 C11 106.03(7) . . ?
C9 Si2 C13B 108.96(14) . . ?
C9 Si2 C13A 101.43(10) . . ?
C11 Si2 N2 97.30(6) . . ?
C11 Si2 C13B 88.05(18) . . ?
C11 Si2 C13A 108.94(12) . . ?
C13B Si2 N2 148.70(13) . . ?
C13A Si2 N2 140.29(10) . . ?
O2 N2 Si2 50.92(6) . . ?
C16 N2 Si2 124.57(11) . . ?
C16 N2 O2 105.82(12) . . ?
C15 N2 Si2 124.15(11) . . ?
C15 N2 O2 107.12(13) . . ?
C15 N2 C16 110.21(13) . . ?
N2 O2 Si2 83.70(7) . . ?
F16 C9 Si2 109.95(10) . . ?
F16 C9 C10 105.65(14) . . ?
F17 C9 Si2 107.74(11) . . ?
F17 C9 F16 106.94(12) . . ?
F17 C9 C10 105.79(13) . . ?
C10 C9 Si2 120.05(11) . . ?
F20 C10 F18 108.24(15) . . ?
F20 C10 C9 111.23(16) . . ?
F18 C10 C9 109.91(14) . . ?
F19 C10 F20 107.39(15) . . ?
F19 C10 F18 108.78(17) . . ?
F19 C10 C9 111.20(14) . . ?
N2 C16 H16A 107.1(13) . . ?
N2 C16 H16B 108.4(12) . . ?
N2 C16 H16C 109.7(12) . . ?
H16A C16 H16B 112.6(17) . . ?
H16A C16 H16C 110.4(17) . . ?
H16B C16 H16C 108.5(17) . . ?
N2 C15 H15A 110.4(13) . . ?
N2 C15 H15B 108.0(14) . . ?
N2 C15 H15C 106.7(14) . . ?
H15A C15 H15B 109.4(19) . . ?
H15A C15 H15C 110.7(19) . . ?
H15B C15 H15C 112(2) . . ?
F22 C11 Si2 108.33(13) . . ?
F22 C11 C12 105.84(15) . . ?
F21 C11 Si2 106.95(13) . . ?
F21 C11 F22 106.51(14) . . ?
F21 C11 C12 105.38(16) . . ?
C12 C11 Si2 122.83(12) . . ?
F27B C13B Si2 114.4(3) . . ?
F27B C13B C14B 105.3(4) . . ?
F26B C13B Si2 113.1(5) . . ?
F26B C13B F27B 103.9(5) . . ?
F26B C13B C14B 106.5(5) . . ?
C14B C13B Si2 112.7(3) . . ?
F25 C12 F23 107.55(16) . . ?
F25 C12 F24 108.8(2) . . ?
F25 C12 C11 110.89(16) . . ?
F23 C12 F24 107.21(16) . . ?
F23 C12 C11 110.82(19) . . ?
F24 C12 C11 111.41(15) . . ?
F30B C14B C13B 90.8(5) . . ?
F30B C14B F29B 117.9(6) . . ?
F30B C14B F28B 117.1(6) . . ?
F29B C14B C13B 111.6(4) . . ?
F28B C14B C13B 110.6(4) . . ?
F28B C14B F29B 107.8(4) . . ?
F26A C13A Si2 113.7(3) . . ?
F27A C13A Si2 110.3(3) . . ?
F27A C13A F26A 107.5(3) . . ?
F27A C13A C14A 107.4(4) . . ?
C14A C13A Si2 117.6(2) . . ?
C14A C13A F26A 99.5(3) . . ?
F29A C14A C13A 111.5(3) . . ?
F29A C14A F30A 107.3(3) . . ?
F29A C14A F28A 108.2(3) . . ?
F30A C14A C13A 111.6(3) . . ?
F30A C14A F28A 107.4(3) . . ?
F28A C14A C13A 110.7(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C15 H15A F18 0.95(2) 2.48(2) 3.356(2) 153.5(17) .
C16 H16C F22 0.95(2) 2.45(2) 3.231(2) 139.9(15) .
C8 H8A F26B 0.95(2) 2.50(3) 3.427(10) 163.6(19) 1_455
C8 H8A F27A 0.95(2) 2.63(2) 3.510(6) 154.2(18) 1_455
C7 H7A F3 0.99(3) 2.42(3) 3.362(3) 158(2) .
C8 H8C F11 0.96(2) 2.45(2) 3.238(2) 139.3(18) .

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
Si1 O1 N1 C8 -122.09(13) . . . . ?
Si1 O1 N1 C7 119.62(13) . . . . ?
Si1 C1 C2 F5 -69.0(2) . . . . ?
Si1 C1 C2 F3 50.16(19) . . . . ?
Si1 C1 C2 F4 169.86(14) . . . . ?
Si1 C3 C4 F8 53.7(2) . . . . ?
Si1 C3 C4 F10 173.14(13) . . . . ?
Si1 C3 C4 F9 -66.6(2) . . . . ?
F1 C1 C2 F5 165.33(15) . . . . ?
F1 C1 C2 F3 -75.47(18) . . . . ?
F1 C1 C2 F4 44.2(2) . . . . ?
F2 C1 C2 F5 52.39(19) . . . . ?
F2 C1 C2 F3 171.59(14) . . . . ?
F2 C1 C2 F4 -68.71(19) . . . . ?
F13 C6 C5 Si1 -60.33(19) . . . . ?
F13 C6 C5 F12 62.94(18) . . . . ?
F13 C6 C5 F11 175.65(14) . . . . ?
F6 C3 C4 F8 -63.5(2) . . . . ?
F6 C3 C4 F10 55.90(19) . . . . ?
F6 C3 C4 F9 176.14(16) . . . . ?
F15 C6 C5 Si1 60.40(18) . . . . ?
F15 C6 C5 F12 -176.34(13) . . . . ?
F15 C6 C5 F11 -63.62(17) . . . . ?
F7 C3 C4 F8 -176.25(17) . . . . ?
F7 C3 C4 F10 -56.9(2) . . . . ?
F7 C3 C4 F9 63.4(2) . . . . ?
F14 C6 C5 Si1 179.97(12) . . . . ?
F14 C6 C5 F12 -56.77(17) . . . . ?
F14 C6 C5 F11 55.95(17) . . . . ?
C1 Si1 O1 N1 -71.42(10) . . . . ?
C5 Si1 O1 N1 69.10(10) . . . . ?
C3 Si1 O1 N1 179.07(9) . . . . ?
Si2 C9 C10 F20 70.85(18) . . . . ?
Si2 C9 C10 F18 -49.0(2) . . . . ?
Si2 C9 C10 F19 -169.52(13) . . . . ?
Si2 C11 C12 F25 56.0(2) . . . . ?
Si2 C11 C12 F23 175.39(12) . . . . ?
Si2 C11 C12 F24 -65.33(19) . . . . ?
Si2 C13B C14B F30B -48.2(5) . . . . ?
Si2 C13B C14B F29B -168.8(4) . . . . ?
Si2 C13B C14B F28B 71.2(4) . . . . ?
Si2 C13A C14A F29A 65.6(3) . . . . ?
Si2 C13A C14A F30A -174.4(2) . . . . ?
Si2 C13A C14A F28A -54.8(3) . . . . ?
F16 C9 C10 F20 -164.30(13) . . . . ?
F16 C9 C10 F18 75.85(17) . . . . ?
F16 C9 C10 F19 -44.67(19) . . . . ?
F17 C9 C10 F20 -51.12(18) . . . . ?
F17 C9 C10 F18 -170.97(14) . . . . ?
F17 C9 C10 F19 68.51(19) . . . . ?
F22 C11 C12 F25 -179.08(15) . . . . ?
F22 C11 C12 F23 -59.72(18) . . . . ?
F22 C11 C12 F24 59.57(18) . . . . ?
C9 Si2 O2 N2 71.10(10) . . . . ?
C16 N2 O2 Si2 121.99(11) . . . . ?
F21 C11 C12 F25 -66.47(19) . . . . ?
F21 C11 C12 F23 52.89(18) . . . . ?
F21 C11 C12 F24 172.17(14) . . . . ?
C15 N2 O2 Si2 -120.44(12) . . . . ?
C11 Si2 O2 N2 -66.65(11) . . . . ?
C13B Si2 O2 N2 -164.49(18) . . . . ?
F27B C13B C14B F30B -173.6(5) . . . . ?
F27B C13B C14B F29B 65.8(5) . . . . ?
F27B C13B C14B F28B -54.2(4) . . . . ?
F26B C13B C14B F30B 76.4(7) . . . . ?
F26B C13B C14B F29B -44.1(7) . . . . ?
F26B C13B C14B F28B -164.1(5) . . . . ?
F26A C13A C14A F29A -171.2(3) . . . . ?
F26A C13A C14A F30A -51.3(4) . . . . ?
F26A C13A C14A F28A 68.3(4) . . . . ?
C13A Si2 O2 N2 177.52(12) . . . . ?
F27A C13A C14A F29A -59.4(4) . . . . ?
F27A C13A C14A F30A 60.6(4) . . . . ?
F27A C13A C14A F28A -179.8(3) . . . . ?

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 -17 3 0.1115 -1.0023 -16.9985 2.9954 -0.9462 0.2287 -0.0356
2 14 -16 0.1016 1.9924 14.0144 -16.0006 0.8807 0.4680 -0.0053
-1 -2 21 0.1131 -0.9868 -2.0220 21.0051 -0.2345 -0.9787 -0.0284
1 2 -21 0.1131 0.9868 2.0220 -21.0051 0.2345 0.9787 0.0284
0 -10 -13 0.1115 -0.0110 -9.9834 -13.0066 -0.4700 0.8538 -0.0001
1 17 -3 0.1115 1.0023 16.9985 -2.9954 0.9462 -0.2287 0.0356
0 10 13 0.1115 0.0110 9.9834 13.0066 0.4700 -0.8538 0.0001
11 -7 2 0.2333 10.9864 -6.9792 1.9849 0.0019 0.0067 -0.9801
-2 -14 16 0.1016 -1.9924 -14.0144 16.0006 -0.8807 -0.4680 0.0053
-11 7 -2 0.2533 -10.9864 6.9792 -1.9849 -0.0019 -0.0067 0.9801

_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
