# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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. 
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data_mo_SEN113_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1558435'
_audit_update_record             
;
2017-06-26 deposited with the CCDC.
2017-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H46 F3 N3 O1 Si3'
_chemical_formula_sum            'C29 H46 F3 N3 O Si3'
_chemical_formula_weight         593.96

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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.
;

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

_cell_length_a                   10.152(3)
_cell_length_b                   10.449(3)
_cell_length_c                   30.517(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3237.0(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9942
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      26.24

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.190
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46723
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_av_R_equivalents  0.1008
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.362
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5699
_reflns_number_gt                4860
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_max     1.000
_reflns_Friedel_fraction_full    1.000

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+14.6735P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       0.
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1788 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.44(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5699
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0753
_refine_ls_wR_factor_ref         0.1784
_refine_ls_wR_factor_gt          0.1705
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_restrained_S_all      1.166
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.004

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 0.4375(2) 0.4531(2) 0.61906(7) 0.0205(5) Uani 1 1 d . . . . .
Si3 Si 0.2471(3) 0.2410(2) 0.60720(8) 0.0287(6) Uani 1 1 d . . . . .
Si2 Si 0.5290(3) 0.1801(2) 0.59157(9) 0.0325(6) Uani 1 1 d . . . . .
F1 F 0.3054(4) 0.5105(4) 0.59451(16) 0.0264(11) Uani 1 1 d . . . . .
O1 O 0.3845(6) 0.5035(5) 0.66879(19) 0.0262(14) Uani 1 1 d . . . . .
F2 F 0.4098(6) 0.7477(6) 0.63724(19) 0.0526(17) Uani 1 1 d . . . . .
F3 F 0.2568(7) 0.8191(5) 0.67976(19) 0.0518(16) Uani 1 1 d . . . . .
N2 N 0.6165(7) 0.4581(7) 0.6435(2) 0.0257(16) Uani 1 1 d . . . . .
N1 N 0.5495(7) 0.5392(6) 0.5834(2) 0.0241(15) Uani 1 1 d . . . . .
N3 N 0.4128(6) 0.2917(6) 0.6091(2) 0.0229(16) Uani 1 1 d . . . . .
C2 C 0.7736(8) 0.6108(8) 0.6074(3) 0.0251(19) Uani 1 1 d . . . . .
C1 C 0.6507(8) 0.5341(8) 0.6117(3) 0.0234(18) Uani 1 1 d . . . . .
C22 C 0.3052(8) 0.5998(8) 0.6818(3) 0.027(2) Uani 1 1 d . . . . .
C23 C 0.3207(10) 0.7152(8) 0.6669(3) 0.032(2) Uani 1 1 d . . . . .
C4 C 0.8836(10) 0.8111(9) 0.6102(3) 0.036(2) Uani 1 1 d . . . . .
H4 H 0.8810 0.8988 0.6154 0.043 Uiso 1 1 calc R U . . .
C8 C 0.5399(8) 0.5916(8) 0.5377(3) 0.0252(19) Uani 1 1 d . . . . .
C3 C 0.7712(8) 0.7398(8) 0.6149(3) 0.0281(19) Uani 1 1 d . . . . .
H3 H 0.6931 0.7792 0.6233 0.034 Uiso 1 1 calc R U . . .
C12 C 0.6726(8) 0.4453(9) 0.6884(3) 0.028(2) Uani 1 1 d . . . . .
C6 C 1.0044(9) 0.6256(9) 0.5905(3) 0.037(2) Uani 1 1 d . . . . .
H6 H 1.0836 0.5870 0.5827 0.044 Uiso 1 1 calc R U . . .
C24 C 0.2137(8) 0.5689(8) 0.7182(3) 0.0249(19) Uani 1 1 d . . . . .
C9 C 0.4590(10) 0.4992(9) 0.5112(3) 0.039(2) Uani 1 1 d . . . . .
H9A H 0.5033 0.4181 0.5099 0.058 Uiso 1 1 calc R U . . .
H9B H 0.4476 0.5321 0.4821 0.058 Uiso 1 1 calc R U . . .
H9C H 0.3743 0.4883 0.5247 0.058 Uiso 1 1 calc R U . . .
C7 C 0.8912(9) 0.5547(9) 0.5946(3) 0.033(2) Uani 1 1 d . . . . .
H7 H 0.8935 0.4674 0.5886 0.040 Uiso 1 1 calc R U . . .
C5 C 0.9980(11) 0.7558(11) 0.5982(3) 0.045(3) Uani 1 1 d . . . . .
H5 H 1.0732 0.8057 0.5950 0.054 Uiso 1 1 calc R U . . .
C20 C 0.1430(9) 0.3170(9) 0.6493(3) 0.037(2) Uani 1 1 d . . . . .
H20A H 0.1791 0.3002 0.6778 0.055 Uiso 1 1 calc R U . . .
H20B H 0.0554 0.2827 0.6476 0.055 Uiso 1 1 calc R U . . .
H20C H 0.1403 0.4077 0.6444 0.055 Uiso 1 1 calc R U . . .
C10 C 0.4741(11) 0.7208(8) 0.5390(3) 0.038(2) Uani 1 1 d . . . . .
H10A H 0.3877 0.7124 0.5514 0.057 Uiso 1 1 calc R U . . .
H10B H 0.4673 0.7541 0.5098 0.057 Uiso 1 1 calc R U . . .
H10C H 0.5255 0.7782 0.5566 0.057 Uiso 1 1 calc R U . . .
C19 C 0.1704(10) 0.2707(10) 0.5528(3) 0.043(3) Uani 1 1 d . . . . .
H19A H 0.1737 0.3605 0.5463 0.065 Uiso 1 1 calc R U . . .
H19B H 0.0803 0.2428 0.5533 0.065 Uiso 1 1 calc R U . . .
H19C H 0.2176 0.2241 0.5307 0.065 Uiso 1 1 calc R U . . .
C13 C 0.6040(10) 0.3309(9) 0.7097(3) 0.036(2) Uani 1 1 d . . . . .
H13A H 0.5105 0.3445 0.7096 0.054 Uiso 1 1 calc R U . . .
H13B H 0.6342 0.3218 0.7394 0.054 Uiso 1 1 calc R U . . .
H13C H 0.6242 0.2545 0.6935 0.054 Uiso 1 1 calc R U . . .
C14 C 0.6521(11) 0.5661(11) 0.7144(3) 0.045(3) Uani 1 1 d . . . . .
H14A H 0.6919 0.6368 0.6993 0.067 Uiso 1 1 calc R U . . .
H14B H 0.6920 0.5568 0.7428 0.067 Uiso 1 1 calc R U . . .
H14C H 0.5595 0.5816 0.7178 0.067 Uiso 1 1 calc R U . . .
C15 C 0.8197(9) 0.4120(11) 0.6864(3) 0.045(3) Uani 1 1 d . . . . .
H15A H 0.8324 0.3391 0.6678 0.067 Uiso 1 1 calc R U . . .
H15B H 0.8508 0.3925 0.7154 0.067 Uiso 1 1 calc R U . . .
H15C H 0.8679 0.4836 0.6750 0.067 Uiso 1 1 calc R U . . .
C29 C 0.0972(9) 0.6367(9) 0.7247(3) 0.035(2) Uani 1 1 d . . . . .
H29 H 0.0742 0.7026 0.7057 0.042 Uiso 1 1 calc R U . . .
C21 C 0.2301(10) 0.0675(8) 0.6198(4) 0.044(3) Uani 1 1 d . . . . .
H21A H 0.2810 0.0186 0.5992 0.066 Uiso 1 1 calc R U . . .
H21B H 0.1392 0.0432 0.6177 0.066 Uiso 1 1 calc R U . . .
H21C H 0.2615 0.0512 0.6490 0.066 Uiso 1 1 calc R U . . .
C28 C 0.0151(10) 0.6057(11) 0.7598(3) 0.045(3) Uani 1 1 d . . . . .
H28 H -0.0626 0.6511 0.7640 0.054 Uiso 1 1 calc R U . . .
C11 C 0.6757(10) 0.6036(11) 0.5157(3) 0.045(3) Uani 1 1 d . . . . .
H11A H 0.7235 0.6732 0.5288 0.067 Uiso 1 1 calc R U . . .
H11B H 0.6643 0.6197 0.4850 0.067 Uiso 1 1 calc R U . . .
H11C H 0.7240 0.5255 0.5197 0.067 Uiso 1 1 calc R U . . .
C26 C 0.1602(11) 0.4406(11) 0.7809(3) 0.049(3) Uani 1 1 d . . . . .
H26 H 0.1814 0.3734 0.7996 0.059 Uiso 1 1 calc R U . . .
C27 C 0.0475(12) 0.5100(12) 0.7876(3) 0.055(3) Uani 1 1 d . . . . .
H27 H -0.0068 0.4912 0.8113 0.066 Uiso 1 1 calc R U . . .
C25 C 0.2418(11) 0.4710(9) 0.7465(3) 0.042(2) Uani 1 1 d . . . . .
H25 H 0.3183 0.4235 0.7422 0.050 Uiso 1 1 calc R U . . .
C16 C 0.4740(12) 0.1028(9) 0.5395(3) 0.049(3) Uani 1 1 d . . . . .
H16A H 0.3900 0.0626 0.5440 0.073 Uiso 1 1 calc R U . . .
H16B H 0.5373 0.0396 0.5308 0.073 Uiso 1 1 calc R U . . .
H16C H 0.4662 0.1666 0.5170 0.073 Uiso 1 1 calc R U . . .
C18 C 0.5559(12) 0.0513(10) 0.6334(4) 0.059(3) Uani 1 1 d . . . . .
H18A H 0.6049 0.0855 0.6576 0.088 Uiso 1 1 calc R U . . .
H18B H 0.6043 -0.0179 0.6204 0.088 Uiso 1 1 calc R U . . .
H18C H 0.4723 0.0205 0.6436 0.088 Uiso 1 1 calc R U . . .
C17 C 0.6962(9) 0.2455(10) 0.5773(4) 0.044(3) Uani 1 1 d . . . . .
H17A H 0.6863 0.3193 0.5588 0.066 Uiso 1 1 calc R U . . .
H17B H 0.7461 0.1813 0.5621 0.066 Uiso 1 1 calc R U . . .
H17C H 0.7415 0.2695 0.6037 0.066 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 F1 1.649(5) . ?
Si1 O1 1.694(6) . ?
Si1 N3 1.731(7) . ?
Si1 N1 1.812(7) . ?
Si1 N2 1.965(7) . ?
Si1 C1 2.335(8) . ?
Si3 N3 1.765(7) . ?
Si3 C20 1.843(10) . ?
Si3 C19 1.860(10) . ?
Si3 C21 1.862(9) . ?
Si2 N3 1.743(7) . ?
Si2 C16 1.868(11) . ?
Si2 C18 1.874(11) . ?
Si2 C17 1.881(10) . ?
O1 C22 1.349(10) . ?
F2 C23 1.325(10) . ?
F3 C23 1.324(10) . ?
N2 C1 1.300(10) . ?
N2 C12 1.489(11) . ?
N1 C1 1.343(10) . ?
N1 C8 1.501(11) . ?
C2 C3 1.367(11) . ?
C2 C7 1.386(12) . ?
C2 C1 1.490(11) . ?
C22 C23 1.299(12) . ?
C22 C24 1.483(12) . ?
C4 C5 1.348(14) . ?
C4 C3 1.371(12) . ?
C4 H4 0.9300 . ?
C8 C10 1.506(12) . ?
C8 C9 1.505(12) . ?
C8 C11 1.538(13) . ?
C3 H3 0.9300 . ?
C12 C14 1.506(13) . ?
C12 C15 1.535(12) . ?
C12 C13 1.530(13) . ?
C6 C7 1.373(12) . ?
C6 C5 1.382(14) . ?
C6 H6 0.9300 . ?
C24 C25 1.368(12) . ?
C24 C29 1.393(12) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C7 H7 0.9300 . ?
C5 H5 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C29 C28 1.393(14) . ?
C29 H29 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C28 C27 1.352(16) . ?
C28 H28 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C26 C25 1.376(13) . ?
C26 C27 1.369(16) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C25 H25 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
F1 Si1 O1 92.1(3) . . ?
F1 Si1 N3 99.1(3) . . ?
O1 Si1 N3 114.4(3) . . ?
F1 Si1 N1 93.3(3) . . ?
O1 Si1 N1 125.6(3) . . ?
N3 Si1 N1 118.0(3) . . ?
F1 Si1 N2 156.1(3) . . ?
O1 Si1 N2 86.9(3) . . ?
N3 Si1 N2 103.1(3) . . ?
N1 Si1 N2 68.5(3) . . ?
F1 Si1 C1 125.3(3) . . ?
O1 Si1 C1 105.5(3) . . ?
N3 Si1 C1 118.1(3) . . ?
N1 Si1 C1 35.0(3) . . ?
N2 Si1 C1 33.8(3) . . ?
N3 Si3 C20 113.2(4) . . ?
N3 Si3 C19 112.3(4) . . ?
C20 Si3 C19 108.1(5) . . ?
N3 Si3 C21 111.9(4) . . ?
C20 Si3 C21 102.9(5) . . ?
C19 Si3 C21 108.0(5) . . ?
N3 Si2 C16 110.4(4) . . ?
N3 Si2 C18 111.7(5) . . ?
C16 Si2 C18 108.2(5) . . ?
N3 Si2 C17 116.0(4) . . ?
C16 Si2 C17 103.3(5) . . ?
C18 Si2 C17 106.7(5) . . ?
C22 O1 Si1 133.3(6) . . ?
C1 N2 C12 129.7(8) . . ?
C1 N2 Si1 88.9(5) . . ?
C12 N2 Si1 134.4(5) . . ?
C1 N1 C8 131.4(7) . . ?
C1 N1 Si1 94.3(5) . . ?
C8 N1 Si1 134.3(5) . . ?
Si1 N3 Si2 127.4(4) . . ?
Si1 N3 Si3 115.8(4) . . ?
Si2 N3 Si3 115.7(4) . . ?
C3 C2 C7 118.7(8) . . ?
C3 C2 C1 120.0(7) . . ?
C7 C2 C1 121.3(7) . . ?
N2 C1 N1 107.4(7) . . ?
N2 C1 C2 128.2(8) . . ?
N1 C1 C2 124.2(7) . . ?
N2 C1 Si1 57.3(4) . . ?
N1 C1 Si1 50.7(4) . . ?
C2 C1 Si1 168.7(6) . . ?
C23 C22 O1 121.1(8) . . ?
C23 C22 C24 122.7(8) . . ?
O1 C22 C24 115.6(7) . . ?
C22 C23 F3 126.8(8) . . ?
C22 C23 F2 124.1(8) . . ?
F3 C23 F2 109.0(7) . . ?
C5 C4 C3 120.8(9) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
N1 C8 C10 109.4(7) . . ?
N1 C8 C9 107.5(7) . . ?
C10 C8 C9 110.3(8) . . ?
N1 C8 C11 112.2(7) . . ?
C10 C8 C11 109.6(8) . . ?
C9 C8 C11 107.8(8) . . ?
C4 C3 C2 120.2(8) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
N2 C12 C14 111.0(8) . . ?
N2 C12 C15 110.9(7) . . ?
C14 C12 C15 110.2(8) . . ?
N2 C12 C13 106.7(7) . . ?
C14 C12 C13 111.6(8) . . ?
C15 C12 C13 106.4(8) . . ?
C7 C6 C5 118.4(9) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C25 C24 C29 117.9(9) . . ?
C25 C24 C22 120.3(8) . . ?
C29 C24 C22 121.9(8) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C7 C2 121.2(9) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
C4 C5 C6 120.6(9) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C28 C29 C24 120.0(10) . . ?
C28 C29 H29 120.0 . . ?
C24 C29 H29 120.0 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C28 C29 120.5(10) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C25 C26 C27 119.7(10) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 120.1(10) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C24 C25 C26 121.9(10) . . ?
C24 C25 H25 119.1 . . ?
C26 C25 H25 119.1 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_refine_diff_density_max         0.475
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.089
_vrf_PLAT340_mo_SEN113_0m_a      
;
Problem:Low Bond Precision on  C-C Bonds ... 0.01319 Ang.  
RESPONSE:This alert is generated because there is a disorder in 
the structure.
;
# end Validation Reply Form

####################################################################### 
# 
# 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_mo_SWAMY_040417_0m_a
_database_code_depnum_ccdc_archive 'CCDC 1558439'
_audit_update_record             
;
2017-06-26 deposited with the CCDC.
2017-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H41 F8 N3 Si3'
_chemical_formula_sum            'C28 H41 F8 N3 Si3'
_chemical_formula_weight         655.91

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.658(2)
_cell_length_b                   9.771(2)
_cell_length_c                   17.351(4)
_cell_angle_alpha                99.448(6)
_cell_angle_beta                 91.554(6)
_cell_angle_gamma                94.467(6)
_cell_volume                     1609.0(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9825
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.36

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.217
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45397
_diffrn_reflns_av_unetI/netI     0.1076
_diffrn_reflns_av_R_equivalents  0.1746
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.252
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5670
_reflns_number_gt                3256
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0801P)²+3.6270P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5670
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1457
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.1960
_refine_ls_wR_factor_gt          0.1554
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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_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 0.34258(15) 0.28206(14) 0.75126(8) 0.0200(4) Uani 1 1 d . . . . .
Si2 Si 0.50984(15) 0.18650(15) 0.87770(8) 0.0238(4) Uani 1 1 d . . . . .
Si3 Si 0.20644(15) 0.20392(15) 0.89942(8) 0.0229(4) Uani 1 1 d . . . . .
F1 F 0.4645(3) 0.1901(3) 0.71082(15) 0.0241(7) Uani 1 1 d . . . . .
F2 F 0.5281(3) 0.5196(3) 0.86619(15) 0.0261(7) Uani 1 1 d . . . . .
F3 F 0.6995(3) 0.7187(3) 0.83459(16) 0.0280(7) Uani 1 1 d . . . . .
F4 F 0.5467(3) 0.6137(3) 0.56895(16) 0.0331(8) Uani 1 1 d . . . . .
F5 F 0.3815(3) 0.4039(3) 0.60000(16) 0.0309(8) Uani 1 1 d . . . . .
F8 F 0.8093(3) 0.8539(3) 0.73560(19) 0.0450(9) Uani 1 1 d . . . . .
F6 F 0.8083(3) 0.7358(3) 0.62041(19) 0.0405(9) Uani 1 1 d . . . . .
F7 F 0.6564(4) 0.8809(3) 0.6488(2) 0.0462(9) Uani 1 1 d . . . . .
N2 N 0.2092(4) 0.1998(4) 0.6812(2) 0.0191(9) Uani 1 1 d . . . . .
N1 N 0.1689(4) 0.3935(4) 0.7523(2) 0.0202(10) Uani 1 1 d . . . . .
N3 N 0.3497(4) 0.2363(4) 0.8425(2) 0.0214(10) Uani 1 1 d . . . . .
C2 C -0.0013(5) 0.3089(5) 0.6384(3) 0.0193(11) Uani 1 1 d . . . . .
C23 C 0.5324(5) 0.5361(5) 0.7911(3) 0.0226(12) Uani 1 1 d . . . . .
C1 C 0.1207(5) 0.3016(5) 0.6908(3) 0.0196(11) Uani 1 1 d . . . . .
C27 C 0.4602(5) 0.4812(5) 0.6603(3) 0.0236(12) Uani 1 1 d . . . . .
C22 C 0.4496(5) 0.4493(5) 0.7338(3) 0.0209(12) Uani 1 1 d . . . . .
C24 C 0.6215(5) 0.6442(5) 0.7750(3) 0.0205(12) Uani 1 1 d . . . . .
C25 C 0.6317(5) 0.6734(5) 0.7003(3) 0.0210(12) Uani 1 1 d . . . . .
C26 C 0.5438(5) 0.5897(5) 0.6422(3) 0.0227(12) Uani 1 1 d . . . . .
C8 C 0.1172(5) 0.5331(5) 0.7781(3) 0.0224(12) Uani 1 1 d . . . . .
C12 C 0.1962(5) 0.0636(5) 0.6266(3) 0.0234(12) Uani 1 1 d . . . . .
C3 C 0.0175(6) 0.3437(5) 0.5645(3) 0.0237(12) Uani 1 1 d . . . . .
H3 H 0.1065 0.3633 0.5479 0.028 Uiso 1 1 calc R U . . .
C15 C 0.2700(6) 0.0796(5) 0.5520(3) 0.0291(13) Uani 1 1 d . . . . .
H15A H 0.2277 0.1476 0.5271 0.044 Uiso 1 1 calc R U . . .
H15B H 0.2628 -0.0082 0.5173 0.044 Uiso 1 1 calc R U . . .
H15C H 0.3662 0.1095 0.5645 0.044 Uiso 1 1 calc R U . . .
C7 C -0.1338(6) 0.2764(5) 0.6607(3) 0.0281(13) Uani 1 1 d . . . . .
H7 H -0.1468 0.2511 0.7095 0.034 Uiso 1 1 calc R U . . .
C28 C 0.7257(6) 0.7869(5) 0.6771(3) 0.0302(13) Uani 1 1 d . . . . .
C6 C -0.2473(6) 0.2807(5) 0.6118(3) 0.0305(13) Uani 1 1 d . . . . .
H6 H -0.3363 0.2582 0.6276 0.037 Uiso 1 1 calc R U . . .
C17 C 0.0405(5) 0.1534(6) 0.8416(3) 0.0291(13) Uani 1 1 d . . . . .
H17A H 0.0110 0.2322 0.8210 0.044 Uiso 1 1 calc R U . . .
H17B H -0.0293 0.1223 0.8747 0.044 Uiso 1 1 calc R U . . .
H17C H 0.0538 0.0795 0.7993 0.044 Uiso 1 1 calc R U . . .
C11 C -0.0199(6) 0.5198(6) 0.8173(3) 0.0306(14) Uani 1 1 d . . . . .
H11A H -0.0879 0.4656 0.7811 0.046 Uiso 1 1 calc R U . . .
H11B H -0.0505 0.6107 0.8339 0.046 Uiso 1 1 calc R U . . .
H11C H -0.0083 0.4746 0.8619 0.046 Uiso 1 1 calc R U . . .
C20 C 0.5348(6) 0.2510(6) 0.9845(3) 0.0302(13) Uani 1 1 d . . . . .
H20A H 0.5459 0.3509 0.9938 0.045 Uiso 1 1 calc R U . . .
H20B H 0.6163 0.2153 1.0041 0.045 Uiso 1 1 calc R U . . .
H20C H 0.4551 0.2199 1.0109 0.045 Uiso 1 1 calc R U . . .
C10 C 0.1030(6) 0.6156(5) 0.7110(3) 0.0311(14) Uani 1 1 d . . . . .
H10A H 0.1849 0.6103 0.6809 0.047 Uiso 1 1 calc R U . . .
H10B H 0.0920 0.7112 0.7320 0.047 Uiso 1 1 calc R U . . .
H10C H 0.0232 0.5773 0.6781 0.047 Uiso 1 1 calc R U . . .
C13 C 0.2636(6) -0.0430(5) 0.6674(3) 0.0297(13) Uani 1 1 d . . . . .
H13A H 0.3617 -0.0177 0.6749 0.045 Uiso 1 1 calc R U . . .
H13B H 0.2482 -0.1335 0.6358 0.045 Uiso 1 1 calc R U . . .
H13C H 0.2233 -0.0447 0.7173 0.045 Uiso 1 1 calc R U . . .
C14 C 0.0453(5) 0.0083(5) 0.6073(3) 0.0282(13) Uani 1 1 d . . . . .
H14A H -0.0034 0.0092 0.6548 0.042 Uiso 1 1 calc R U . . .
H14B H 0.0418 -0.0852 0.5793 0.042 Uiso 1 1 calc R U . . .
H14C H 0.0023 0.0662 0.5755 0.042 Uiso 1 1 calc R U . . .
C9 C 0.2246(6) 0.6158(5) 0.8384(3) 0.0318(14) Uani 1 1 d . . . . .
H9A H 0.2529 0.5572 0.8743 0.048 Uiso 1 1 calc R U . . .
H9B H 0.1839 0.6947 0.8667 0.048 Uiso 1 1 calc R U . . .
H9C H 0.3041 0.6474 0.8121 0.048 Uiso 1 1 calc R U . . .
C5 C -0.2287(6) 0.3183(5) 0.5399(3) 0.0295(14) Uani 1 1 d . . . . .
H5 H -0.3054 0.3232 0.5071 0.035 Uiso 1 1 calc R U . . .
C4 C -0.0974(6) 0.3488(5) 0.5162(3) 0.0309(14) Uani 1 1 d . . . . .
H4 H -0.0855 0.3732 0.4670 0.037 Uiso 1 1 calc R U . . .
C18 C 0.2219(6) 0.0477(6) 0.9476(3) 0.0330(14) Uani 1 1 d . . . . .
H18A H 0.2159 -0.0346 0.9085 0.050 Uiso 1 1 calc R U . . .
H18B H 0.1480 0.0411 0.9830 0.050 Uiso 1 1 calc R U . . .
H18C H 0.3098 0.0564 0.9760 0.050 Uiso 1 1 calc R U . . .
C21 C 0.5168(6) -0.0047(6) 0.8528(3) 0.0361(15) Uani 1 1 d . . . . .
H21A H 0.4427 -0.0506 0.8772 0.054 Uiso 1 1 calc R U . . .
H21B H 0.6044 -0.0299 0.8712 0.054 Uiso 1 1 calc R U . . .
H21C H 0.5071 -0.0326 0.7971 0.054 Uiso 1 1 calc R U . . .
C16 C 0.1840(6) 0.3520(6) 0.9788(3) 0.0337(14) Uani 1 1 d . . . . .
H16A H 0.2691 0.3755 1.0096 0.051 Uiso 1 1 calc R U . . .
H16B H 0.1111 0.3261 1.0114 0.051 Uiso 1 1 calc R U . . .
H16C H 0.1600 0.4309 0.9563 0.051 Uiso 1 1 calc R U . . .
C19 C 0.6711(6) 0.2606(7) 0.8380(3) 0.0405(16) Uani 1 1 d . . . . .
H19A H 0.6548 0.2654 0.7837 0.061 Uiso 1 1 calc R U . . .
H19B H 0.7449 0.2021 0.8434 0.061 Uiso 1 1 calc R U . . .
H19C H 0.6965 0.3523 0.8664 0.061 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 F1 1.640(3) . ?
Si1 N3 1.716(4) . ?
Si1 N2 1.793(4) . ?
Si1 C22 1.935(5) . ?
Si1 N1 2.069(4) . ?
Si1 C1 2.395(5) . ?
Si2 N3 1.779(4) . ?
Si2 C21 1.854(6) . ?
Si2 C20 1.860(5) . ?
Si2 C19 1.862(6) . ?
Si3 N3 1.760(4) . ?
Si3 C17 1.856(5) . ?
Si3 C16 1.856(6) . ?
Si3 C18 1.870(5) . ?
F2 C23 1.341(5) . ?
F3 C24 1.338(5) . ?
F4 C26 1.330(5) . ?
F5 C27 1.361(5) . ?
F8 C28 1.329(6) . ?
F6 C28 1.340(6) . ?
F7 C28 1.326(6) . ?
N2 C1 1.353(6) . ?
N2 C12 1.496(6) . ?
N1 C1 1.325(6) . ?
N1 C8 1.492(6) . ?
C2 C7 1.376(7) . ?
C2 C3 1.392(7) . ?
C2 C1 1.482(7) . ?
C23 C24 1.379(7) . ?
C23 C22 1.386(7) . ?
C27 C26 1.365(7) . ?
C27 C22 1.366(7) . ?
C24 C25 1.377(7) . ?
C25 C26 1.408(7) . ?
C25 C28 1.492(7) . ?
C8 C11 1.512(7) . ?
C8 C10 1.529(7) . ?
C8 C9 1.536(7) . ?
C12 C15 1.518(7) . ?
C12 C14 1.523(7) . ?
C12 C13 1.528(7) . ?
C3 C4 1.382(7) . ?
C3 H3 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C7 C6 1.375(7) . ?
C7 H7 0.9300 . ?
C6 C5 1.371(7) . ?
C6 H6 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C5 C4 1.369(8) . ?
C5 H5 0.9300 . ?
C4 H4 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 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
F1 Si1 N3 99.21(18) . . ?
F1 Si1 N2 94.23(17) . . ?
N3 Si1 N2 119.5(2) . . ?
F1 Si1 C22 88.97(19) . . ?
N3 Si1 C22 118.8(2) . . ?
N2 Si1 C22 120.1(2) . . ?
F1 Si1 N1 155.55(17) . . ?
N3 Si1 N1 103.80(19) . . ?
N2 Si1 N1 67.27(17) . . ?
C22 Si1 N1 87.13(19) . . ?
F1 Si1 C1 125.23(17) . . ?
N3 Si1 C1 119.16(19) . . ?
N2 Si1 C1 34.01(17) . . ?
C22 Si1 C1 102.78(19) . . ?
N1 Si1 C1 33.54(16) . . ?
N3 Si2 C21 110.4(2) . . ?
N3 Si2 C20 110.0(2) . . ?
C21 Si2 C20 112.5(3) . . ?
N3 Si2 C19 116.6(2) . . ?
C21 Si2 C19 104.5(3) . . ?
C20 Si2 C19 102.6(3) . . ?
N3 Si3 C17 113.9(2) . . ?
N3 Si3 C16 112.4(2) . . ?
C17 Si3 C16 109.9(3) . . ?
N3 Si3 C18 112.5(2) . . ?
C17 Si3 C18 100.8(2) . . ?
C16 Si3 C18 106.5(3) . . ?
C1 N2 C12 129.3(4) . . ?
C1 N2 Si1 98.2(3) . . ?
C12 N2 Si1 132.5(3) . . ?
C1 N1 C8 125.9(4) . . ?
C1 N1 Si1 86.9(3) . . ?
C8 N1 Si1 143.7(3) . . ?
Si1 N3 Si3 126.0(2) . . ?
Si1 N3 Si2 118.4(2) . . ?
Si3 N3 Si2 114.7(2) . . ?
C7 C2 C3 119.1(5) . . ?
C7 C2 C1 120.7(4) . . ?
C3 C2 C1 120.1(5) . . ?
F2 C23 C24 116.3(4) . . ?
F2 C23 C22 121.0(4) . . ?
C24 C23 C22 122.8(5) . . ?
N1 C1 N2 106.9(4) . . ?
N1 C1 C2 127.9(4) . . ?
N2 C1 C2 125.1(4) . . ?
N1 C1 Si1 59.6(3) . . ?
N2 C1 Si1 47.8(2) . . ?
C2 C1 Si1 168.4(4) . . ?
F5 C27 C26 116.0(4) . . ?
F5 C27 C22 119.6(4) . . ?
C26 C27 C22 124.4(5) . . ?
C27 C22 C23 114.8(4) . . ?
C27 C22 Si1 120.9(4) . . ?
C23 C22 Si1 123.9(4) . . ?
F3 C24 C25 121.0(4) . . ?
F3 C24 C23 117.6(4) . . ?
C25 C24 C23 121.4(4) . . ?
C24 C25 C26 116.4(4) . . ?
C24 C25 C28 125.3(5) . . ?
C26 C25 C28 118.3(4) . . ?
F4 C26 C27 120.3(5) . . ?
F4 C26 C25 119.5(4) . . ?
C27 C26 C25 120.2(5) . . ?
N1 C8 C11 110.9(4) . . ?
N1 C8 C10 112.7(4) . . ?
C11 C8 C10 109.9(4) . . ?
N1 C8 C9 107.3(4) . . ?
C11 C8 C9 108.1(4) . . ?
C10 C8 C9 107.7(4) . . ?
N2 C12 C15 109.5(4) . . ?
N2 C12 C14 112.4(4) . . ?
C15 C12 C14 110.1(4) . . ?
N2 C12 C13 107.9(4) . . ?
C15 C12 C13 110.1(4) . . ?
C14 C12 C13 106.9(4) . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C7 C2 121.0(5) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
F7 C28 F8 107.6(4) . . ?
F7 C28 F6 106.1(4) . . ?
F8 C28 F6 106.4(4) . . ?
F7 C28 C25 112.5(5) . . ?
F8 C28 C25 113.0(4) . . ?
F6 C28 C25 110.9(4) . . ?
C5 C6 C7 119.8(5) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
Si3 C17 H17A 109.5 . . ?
Si3 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si3 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C5 C6 120.1(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
Si3 C18 H18A 109.5 . . ?
Si3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si3 C16 H16A 109.5 . . ?
Si3 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si3 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C19 H19A 109.5 . . ?
Si2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_refine_diff_density_max         0.425
_refine_diff_density_min         -0.541
_refine_diff_density_rms         0.095

####################################################################### 
# 
# 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_grt3_a
_database_code_depnum_ccdc_archive 'CCDC 1558409'
_audit_update_record             
;
2017-06-26 deposited with the CCDC.
2017-08-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H41 F6 N3 Si3'
_chemical_formula_sum            'C27 H41 F6 N3 Si3'
_chemical_formula_weight         605.90

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 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   14.962(3)
_cell_length_b                   12.796(3)
_cell_length_c                   17.935(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.789(5)
_cell_angle_gamma                90
_cell_volume                     3141.9(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      25.11

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             1280
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.208
_shelx_estimated_absorpt_T_min   0.925
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.932
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_process_details   'SADABS (BRUKER, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68453
_diffrn_reflns_av_unetI/netI     0.0792
_diffrn_reflns_av_R_equivalents  0.1653
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.179
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5530
_reflns_number_gt                3387
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²+3.7905P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5530
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1157
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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_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 0.20089(6) 0.43034(7) 0.23366(5) 0.0228(2) Uani 1 1 d . . . . .
Si2 Si 0.38480(7) 0.47243(7) 0.19970(6) 0.0276(2) Uani 1 1 d . . . . .
Si3 Si 0.22229(7) 0.63108(7) 0.16149(6) 0.0298(3) Uani 1 1 d . . . . .
F1 F 0.09149(12) 0.46078(14) 0.17058(11) 0.0307(5) Uani 1 1 d . . . . .
F5 F 0.31957(13) 0.59953(14) 0.36617(11) 0.0349(5) Uani 1 1 d . . . . .
F006 F 0.05345(13) 0.36658(14) 0.30321(12) 0.0360(5) Uani 1 1 d . . . . .
F3 F 0.14389(15) 0.58715(15) 0.52986(11) 0.0421(5) Uani 1 1 d . . . . .
F2 F 0.02459(14) 0.43724(15) 0.43168(12) 0.0414(5) Uani 1 1 d . . . . .
F4 F 0.28978(15) 0.66750(16) 0.49407(12) 0.0471(6) Uani 1 1 d . . . . .
N2 N 0.32171(18) 0.31139(19) 0.34320(15) 0.0226(6) Uani 1 1 d . . . . .
N3 N 0.27274(18) 0.50719(19) 0.20305(15) 0.0231(6) Uani 1 1 d . . . . .
N1 N 0.19809(18) 0.29519(19) 0.22206(15) 0.0230(6) Uani 1 1 d . . . . .
C1 C 0.2575(2) 0.2479(2) 0.29497(19) 0.0215(7) Uani 1 1 d . . . . .
C22 C 0.1888(2) 0.4782(2) 0.32913(19) 0.0240(8) Uani 1 1 d . . . . .
C2 C 0.2377(2) 0.1384(2) 0.31387(18) 0.0240(8) Uani 1 1 d . . . . .
C23 C 0.1143(2) 0.4415(2) 0.3495(2) 0.0274(8) Uani 1 1 d . . . . .
C24 C 0.0986(2) 0.4764(3) 0.4159(2) 0.0291(8) Uani 1 1 d . . . . .
C12 C 0.3859(2) 0.2923(3) 0.43069(19) 0.0288(8) Uani 1 1 d . . . . .
C27 C 0.2457(2) 0.5547(3) 0.3803(2) 0.0279(8) Uani 1 1 d . . . . .
C3 C 0.2981(3) 0.0556(3) 0.3147(2) 0.0335(9) Uani 1 1 d . . . . .
H3 H 0.3522 0.0671 0.3027 0.040 Uiso 1 1 calc R U . . .
C7 C 0.1574(2) 0.1191(3) 0.3323(2) 0.0320(9) Uani 1 1 d . . . . .
H7 H 0.1165 0.1739 0.3320 0.038 Uiso 1 1 calc R U . . .
C26 C 0.2319(2) 0.5919(3) 0.4468(2) 0.0314(9) Uani 1 1 d . . . . .
C25 C 0.1580(3) 0.5515(3) 0.4648(2) 0.0312(9) Uani 1 1 d . . . . .
C8 C 0.1372(3) 0.2400(3) 0.1432(2) 0.0372(9) Uani 1 1 d . . . . .
C18 C 0.4890(2) 0.5404(3) 0.2806(2) 0.0407(10) Uani 1 1 d . . . . .
H18A H 0.4926 0.6111 0.2641 0.061 Uiso 1 1 calc R U . . .
H18B H 0.5487 0.5047 0.2889 0.061 Uiso 1 1 calc R U . . .
H18C H 0.4795 0.5405 0.3304 0.061 Uiso 1 1 calc R U . . .
C17 C 0.4130(3) 0.3304(3) 0.2116(2) 0.0358(9) Uani 1 1 d . . . . .
H17A H 0.4264 0.3096 0.2665 0.054 Uiso 1 1 calc R U . . .
H17B H 0.4691 0.3166 0.2000 0.054 Uiso 1 1 calc R U . . .
H17C H 0.3581 0.2917 0.1746 0.054 Uiso 1 1 calc R U . . .
C20 C 0.1390(3) 0.6881(3) 0.2043(2) 0.0427(10) Uani 1 1 d . . . . .
H20A H 0.0873 0.6396 0.1974 0.064 Uiso 1 1 calc R U . . .
H20B H 0.1117 0.7520 0.1763 0.064 Uiso 1 1 calc R U . . .
H20C H 0.1748 0.7022 0.2612 0.064 Uiso 1 1 calc R U . . .
C9 C 0.1372(3) 0.3055(3) 0.0717(2) 0.0421(10) Uani 1 1 d . . . . .
H9A H 0.1091 0.3728 0.0723 0.063 Uiso 1 1 calc R U . . .
H9B H 0.0993 0.2706 0.0214 0.063 Uiso 1 1 calc R U . . .
H9C H 0.2030 0.3142 0.0766 0.063 Uiso 1 1 calc R U . . .
C21 C 0.3206(3) 0.7308(3) 0.1854(2) 0.0405(10) Uani 1 1 d . . . . .
H21A H 0.3570 0.7345 0.2433 0.061 Uiso 1 1 calc R U . . .
H21B H 0.2920 0.7977 0.1653 0.061 Uiso 1 1 calc R U . . .
H21C H 0.3636 0.7115 0.1599 0.061 Uiso 1 1 calc R U . . .
C16 C 0.3827(3) 0.5048(3) 0.0977(2) 0.0425(10) Uani 1 1 d . . . . .
H16A H 0.3315 0.4661 0.0565 0.064 Uiso 1 1 calc R U . . .
H16B H 0.4444 0.4868 0.0965 0.064 Uiso 1 1 calc R U . . .
H16C H 0.3711 0.5783 0.0876 0.064 Uiso 1 1 calc R U . . .
C6 C 0.1377(3) 0.0193(3) 0.3510(2) 0.0437(10) Uani 1 1 d . . . . .
H6 H 0.0837 0.0072 0.3630 0.052 Uiso 1 1 calc R U . . .
C19 C 0.1520(3) 0.6208(3) 0.0497(2) 0.0451(10) Uani 1 1 d . . . . .
H19A H 0.1928 0.5915 0.0252 0.068 Uiso 1 1 calc R U . . .
H19B H 0.1304 0.6890 0.0274 0.068 Uiso 1 1 calc R U . . .
H19C H 0.0963 0.5764 0.0385 0.068 Uiso 1 1 calc R U . . .
C4 C 0.2777(3) -0.0436(3) 0.3334(2) 0.0477(11) Uani 1 1 d . . . . .
H4 H 0.3181 -0.0990 0.3336 0.057 Uiso 1 1 calc R U . . .
C13 C 0.4501(3) 0.3885(3) 0.4581(2) 0.0517(11) Uani 1 1 d . . . . .
H13A H 0.4877 0.3959 0.4259 0.078 Uiso 1 1 calc R U . . .
H13B H 0.4935 0.3812 0.5145 0.078 Uiso 1 1 calc R U . . .
H13C H 0.4099 0.4492 0.4514 0.078 Uiso 1 1 calc R U . . .
C14 C 0.4536(3) 0.1989(3) 0.4445(2) 0.0506(11) Uani 1 1 d . . . . .
H14A H 0.4180 0.1357 0.4421 0.076 Uiso 1 1 calc R U . . .
H14B H 0.5067 0.2047 0.4970 0.076 Uiso 1 1 calc R U . . .
H14C H 0.4788 0.1974 0.4030 0.076 Uiso 1 1 calc R U . . .
C15 C 0.3267(3) 0.2824(3) 0.4821(2) 0.0512(11) Uani 1 1 d . . . . .
H15A H 0.2859 0.3429 0.4741 0.077 Uiso 1 1 calc R U . . .
H15B H 0.3702 0.2772 0.5386 0.077 Uiso 1 1 calc R U . . .
H15C H 0.2867 0.2209 0.4662 0.077 Uiso 1 1 calc R U . . .
C5 C 0.1979(3) -0.0615(3) 0.3517(2) 0.0512(11) Uani 1 1 d . . . . .
H5 H 0.1850 -0.1286 0.3646 0.061 Uiso 1 1 calc R U . . .
C11 C 0.0325(3) 0.2256(3) 0.1357(2) 0.0572(13) Uani 1 1 d . . . . .
H11A H 0.0325 0.1809 0.1787 0.086 Uiso 1 1 calc R U . . .
H11B H -0.0062 0.1944 0.0840 0.086 Uiso 1 1 calc R U . . .
H11C H 0.0055 0.2923 0.1396 0.086 Uiso 1 1 calc R U . . .
C10 C 0.1806(4) 0.1338(3) 0.1361(2) 0.0696(15) Uani 1 1 d . . . . .
H10A H 0.2500 0.1405 0.1531 0.104 Uiso 1 1 calc R U . . .
H10B H 0.1518 0.1105 0.0805 0.104 Uiso 1 1 calc R U . . .
H10C H 0.1673 0.0837 0.1701 0.104 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 F1 1.6177(19) . ?
Si1 N3 1.703(3) . ?
Si1 N1 1.740(3) . ?
Si1 C22 1.894(3) . ?
Si2 N3 1.759(3) . ?
Si2 C17 1.858(3) . ?
Si2 C18 1.862(4) . ?
Si2 C16 1.864(4) . ?
Si3 N3 1.785(3) . ?
Si3 C19 1.856(4) . ?
Si3 C20 1.856(4) . ?
Si3 C21 1.862(3) . ?
F5 C27 1.357(3) . ?
F006 C23 1.352(4) . ?
F3 C25 1.346(4) . ?
F2 C24 1.345(4) . ?
F4 C26 1.346(4) . ?
N2 C1 1.289(4) . ?
N2 C12 1.493(4) . ?
N1 C1 1.389(4) . ?
N1 C8 1.513(4) . ?
C1 C2 1.498(4) . ?
C22 C27 1.377(4) . ?
C22 C23 1.387(4) . ?
C2 C3 1.389(4) . ?
C2 C7 1.390(4) . ?
C23 C24 1.378(4) . ?
C24 C25 1.362(5) . ?
C12 C13 1.517(5) . ?
C12 C15 1.520(5) . ?
C12 C14 1.521(5) . ?
C27 C26 1.375(4) . ?
C3 C4 1.378(5) . ?
C3 H3 0.9300 . ?
C7 C6 1.382(5) . ?
C7 H7 0.9300 . ?
C26 C25 1.372(5) . ?
C8 C11 1.528(5) . ?
C8 C9 1.532(5) . ?
C8 C10 1.535(5) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C6 C5 1.368(5) . ?
C6 H6 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C4 C5 1.380(5) . ?
C4 H4 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C5 H5 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 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
F1 Si1 N3 103.16(12) . . ?
F1 Si1 N1 100.77(11) . . ?
N3 Si1 N1 121.54(13) . . ?
F1 Si1 C22 96.66(12) . . ?
N3 Si1 C22 114.05(14) . . ?
N1 Si1 C22 115.00(13) . . ?
N3 Si2 C17 114.75(14) . . ?
N3 Si2 C18 111.45(15) . . ?
C17 Si2 C18 106.68(17) . . ?
N3 Si2 C16 109.78(15) . . ?
C17 Si2 C16 104.10(16) . . ?
C18 Si2 C16 109.75(17) . . ?
N3 Si3 C19 110.37(15) . . ?
N3 Si3 C20 114.70(14) . . ?
C19 Si3 C20 106.98(18) . . ?
N3 Si3 C21 110.52(15) . . ?
C19 Si3 C21 110.40(17) . . ?
C20 Si3 C21 103.63(17) . . ?
C1 N2 C12 126.2(3) . . ?
Si1 N3 Si2 126.83(15) . . ?
Si1 N3 Si3 115.59(14) . . ?
Si2 N3 Si3 117.31(14) . . ?
C1 N1 C8 126.3(2) . . ?
C1 N1 Si1 110.2(2) . . ?
C8 N1 Si1 123.5(2) . . ?
N2 C1 N1 112.2(3) . . ?
N2 C1 C2 126.8(3) . . ?
N1 C1 C2 120.7(3) . . ?
C27 C22 C23 114.3(3) . . ?
C27 C22 Si1 125.0(2) . . ?
C23 C22 Si1 120.6(2) . . ?
C3 C2 C7 118.8(3) . . ?
C3 C2 C1 121.9(3) . . ?
C7 C2 C1 119.3(3) . . ?
F006 C23 C24 116.9(3) . . ?
F006 C23 C22 119.5(3) . . ?
C24 C23 C22 123.6(3) . . ?
F2 C24 C25 120.3(3) . . ?
F2 C24 C23 120.2(3) . . ?
C25 C24 C23 119.4(3) . . ?
N2 C12 C13 105.2(3) . . ?
N2 C12 C15 111.5(3) . . ?
C13 C12 C15 108.6(3) . . ?
N2 C12 C14 113.8(3) . . ?
C13 C12 C14 107.0(3) . . ?
C15 C12 C14 110.4(3) . . ?
F5 C27 C26 115.8(3) . . ?
F5 C27 C22 120.4(3) . . ?
C26 C27 C22 123.8(3) . . ?
C4 C3 C2 120.0(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C6 C7 C2 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
F4 C26 C25 119.9(3) . . ?
F4 C26 C27 120.8(3) . . ?
C25 C26 C27 119.4(3) . . ?
F3 C25 C24 120.6(3) . . ?
F3 C25 C26 119.9(3) . . ?
C24 C25 C26 119.5(3) . . ?
N1 C8 C11 110.4(3) . . ?
N1 C8 C9 108.9(3) . . ?
C11 C8 C9 109.7(3) . . ?
N1 C8 C10 112.1(3) . . ?
C11 C8 C10 109.8(3) . . ?
C9 C8 C10 105.8(3) . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si3 C20 H20A 109.5 . . ?
Si3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si3 C21 H21A 109.5 . . ?
Si3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C5 C6 C7 119.8(4) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
Si3 C19 H19A 109.5 . . ?
Si3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C3 C4 C5 120.5(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

_refine_diff_density_max         0.317
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.063

