# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_9411a
_database_code_depnum_ccdc_archive 'CCDC 1059570'
_audit_update_record             
;
2015-04-14 deposited with the CCDC.
2016-07-25 downloaded from the CCDC.
;
_audit_creation_date             2015-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        
(S)-(1-(methylsulfonyl)pyrrolidin-2-yl)(2,2,6,6-tetramethyl-1,4,2,6-oxazadisilinan-4-yl)methanone
_chemical_formula_moiety         'C12 H26 N2 O4 S Si2'
_chemical_formula_sum            'C12 H26 N2 O4 S Si2'
_chemical_formula_weight         350.59
_chemical_absolute_configuration ad
_chemical_melting_point          394-397
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_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.
;
_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_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                   9.6000(5)
_cell_length_b                   14.2422(7)
_cell_length_c                   27.0844(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3703.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9703
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.319
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2001) was used for absorption correction.
wR2(int) was 0.0894 before and 0.0500 after correction.
The Ratio of minimum to maximum transmission is 0.8556.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1504
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: heptane/benzene'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            50072
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.514
_diffrn_reflns_theta_min         2.075
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.806
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                10588
_reflns_number_total             11308
_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       'SAINT v7.68A (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 4518 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.027(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         11308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+1.3243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0793
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C20(H20)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C17(H17A,H17B), C18(H18A,H18B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C12(H12A,
 H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   geom
_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
S1 S 0.31999(6) 0.61417(4) 0.07630(2) 0.01592(10) Uani 1 1 d . . . . .
Si1 Si 0.79454(6) 0.41256(4) 0.15951(2) 0.01647(12) Uani 1 1 d . . . . .
Si2 Si 0.60693(6) 0.25214(4) 0.13633(2) 0.01648(12) Uani 1 1 d . . . . .
O1 O 0.75950(17) 0.30506(12) 0.14090(6) 0.0198(3) Uani 1 1 d . . . . .
O2 O 0.29556(17) 0.42600(11) 0.15313(6) 0.0192(3) Uani 1 1 d . . . . .
O3 O 0.45925(18) 0.59331(13) 0.06024(6) 0.0224(4) Uani 1 1 d . . . . .
O4 O 0.2550(2) 0.70046(13) 0.06127(6) 0.0290(4) Uani 1 1 d . . . . .
N1 N 0.51097(19) 0.40943(13) 0.18599(7) 0.0145(3) Uani 1 1 d . . . . .
N2 N 0.32101(19) 0.61396(13) 0.13558(7) 0.0148(3) Uani 1 1 d . . . . .
C1 C 0.9592(2) 0.41783(19) 0.19437(10) 0.0255(5) Uani 1 1 d . . . . .
H1A H 1.0375 0.4066 0.1719 0.038 Uiso 1 1 calc GR . . . .
H1B H 0.9587 0.3697 0.2202 0.038 Uiso 1 1 calc GR . . . .
H1C H 0.9691 0.4800 0.2095 0.038 Uiso 1 1 calc GR . . . .
C2 C 0.7973(3) 0.49218(18) 0.10489(10) 0.0260(5) Uani 1 1 d . . . . .
H2A H 0.8607 0.4668 0.0799 0.039 Uiso 1 1 calc GR . . . .
H2B H 0.8294 0.5546 0.1150 0.039 Uiso 1 1 calc GR . . . .
H2C H 0.7033 0.4970 0.0910 0.039 Uiso 1 1 calc GR . . . .
C3 C 0.6245(3) 0.12485(16) 0.14792(10) 0.0229(5) Uani 1 1 d . . . . .
H3A H 0.6735 0.0954 0.1202 0.034 Uiso 1 1 calc GR . . . .
H3B H 0.5318 0.0968 0.1514 0.034 Uiso 1 1 calc GR . . . .
H3C H 0.6776 0.1148 0.1784 0.034 Uiso 1 1 calc GR . . . .
C4 C 0.5300(3) 0.2780(2) 0.07498(10) 0.0316(6) Uani 1 1 d . . . . .
H4A H 0.5959 0.2598 0.0490 0.047 Uiso 1 1 calc GR . . . .
H4B H 0.5103 0.3453 0.0725 0.047 Uiso 1 1 calc GR . . . .
H4C H 0.4433 0.2425 0.0710 0.047 Uiso 1 1 calc GR . . . .
C5 C 0.6473(2) 0.44534(16) 0.20272(8) 0.0163(4) Uani 1 1 d . . . . .
H5A H 0.6675 0.4199 0.2360 0.020 Uiso 1 1 calc R . . . .
H5B H 0.6425 0.5146 0.2054 0.020 Uiso 1 1 calc R . . . .
C6 C 0.4973(2) 0.30604(15) 0.18653(9) 0.0182(4) Uani 1 1 d . . . . .
H6A H 0.3985 0.2885 0.1816 0.022 Uiso 1 1 calc R . . . .
H6B H 0.5273 0.2815 0.2190 0.022 Uiso 1 1 calc R . . . .
C7 C 0.4056(2) 0.46102(14) 0.16756(8) 0.0134(4) Uani 1 1 d . . . . .
C8 C 0.4268(2) 0.56766(14) 0.16594(8) 0.0133(4) Uani 1 1 d . . . . .
H8 H 0.5225 0.5833 0.1539 0.016 Uiso 1 1 calc R . . . .
C9 C 0.3995(3) 0.61339(17) 0.21632(9) 0.0196(4) Uani 1 1 d . . . . .
H9A H 0.4448 0.6757 0.2186 0.023 Uiso 1 1 calc R . . . .
H9B H 0.4337 0.5732 0.2435 0.023 Uiso 1 1 calc R . . . .
C10 C 0.2396(2) 0.62261(18) 0.21788(9) 0.0212(5) Uani 1 1 d . . . . .
H10A H 0.1960 0.5633 0.2290 0.025 Uiso 1 1 calc R . . . .
H10B H 0.2109 0.6739 0.2404 0.025 Uiso 1 1 calc R . . . .
C11 C 0.1987(2) 0.64484(17) 0.16454(8) 0.0203(4) Uani 1 1 d . . . . .
H11A H 0.1141 0.6097 0.1548 0.024 Uiso 1 1 calc R . . . .
H11B H 0.1816 0.7129 0.1601 0.024 Uiso 1 1 calc R . . . .
C12 C 0.2117(3) 0.52234(19) 0.05522(10) 0.0277(5) Uani 1 1 d . . . . .
H12A H 0.2090 0.5228 0.0191 0.042 Uiso 1 1 calc GR . . . .
H12B H 0.1173 0.5312 0.0682 0.042 Uiso 1 1 calc GR . . . .
H12C H 0.2486 0.4620 0.0667 0.042 Uiso 1 1 calc GR . . . .
S2 S -0.17574(6) 0.77032(4) 0.19137(2) 0.01654(11) Uani 1 1 d . . . . .
Si3 Si 0.29413(6) 0.97143(4) 0.08757(2) 0.01531(12) Uani 1 1 d . . . . .
Si4 Si 0.10485(7) 1.13404(4) 0.10458(2) 0.01680(12) Uani 1 1 d . . . . .
O5 O 0.25852(17) 1.08204(11) 0.10009(6) 0.0201(3) Uani 1 1 d . . . . .
O6 O -0.20931(17) 0.94868(11) 0.10495(7) 0.0203(3) Uani 1 1 d . . . . .
O7 O -0.03145(19) 0.77662(15) 0.20479(6) 0.0268(4) Uani 1 1 d . . . . .
O8 O -0.2587(2) 0.69352(13) 0.20939(7) 0.0295(4) Uani 1 1 d . . . . .
N3 N 0.00541(19) 0.96218(12) 0.07122(7) 0.0143(3) Uani 1 1 d . . . . .
N4 N -0.18198(19) 0.76588(12) 0.13198(6) 0.0140(3) Uani 1 1 d . . . . .
C13 C 0.4495(2) 0.9628(2) 0.04743(10) 0.0252(5) Uani 1 1 d . . . . .
H13A H 0.5333 0.9762 0.0669 0.038 Uiso 1 1 calc GR . . . .
H13B H 0.4419 1.0084 0.0205 0.038 Uiso 1 1 calc GR . . . .
H13C H 0.4557 0.8993 0.0337 0.038 Uiso 1 1 calc GR . . . .
C14 C 0.3191(3) 0.90611(18) 0.14632(9) 0.0260(5) Uani 1 1 d . . . . .
H14A H 0.3923 0.9365 0.1658 0.039 Uiso 1 1 calc GR . . . .
H14B H 0.3464 0.8413 0.1390 0.039 Uiso 1 1 calc GR . . . .
H14C H 0.2318 0.9061 0.1651 0.039 Uiso 1 1 calc GR . . . .
C15 C 0.1176(3) 1.25696(17) 0.08246(11) 0.0269(5) Uani 1 1 d . . . . .
H15A H 0.1771 1.2931 0.1049 0.040 Uiso 1 1 calc GR . . . .
H15B H 0.0245 1.2850 0.0815 0.040 Uiso 1 1 calc GR . . . .
H15C H 0.1581 1.2577 0.0492 0.040 Uiso 1 1 calc GR . . . .
C16 C 0.0415(3) 1.1267(2) 0.16910(10) 0.0288(5) Uani 1 1 d . . . . .
H16A H 0.1116 1.1532 0.1914 0.043 Uiso 1 1 calc GR . . . .
H16B H 0.0249 1.0608 0.1778 0.043 Uiso 1 1 calc GR . . . .
H16C H -0.0456 1.1621 0.1723 0.043 Uiso 1 1 calc GR . . . .
C17 C 0.1384(2) 0.92398(16) 0.05281(8) 0.0155(4) Uani 1 1 d . . . . .
H17A H 0.1482 0.9397 0.0174 0.019 Uiso 1 1 calc R . . . .
H17B H 0.1369 0.8547 0.0558 0.019 Uiso 1 1 calc R . . . .
C18 C -0.0130(2) 1.06379(15) 0.06266(9) 0.0170(4) Uani 1 1 d . . . . .
H18A H -0.1113 1.0813 0.0689 0.020 Uiso 1 1 calc R . . . .
H18B H 0.0087 1.0786 0.0278 0.020 Uiso 1 1 calc R . . . .
C19 C -0.0985(2) 0.91272(14) 0.09215(8) 0.0142(4) Uani 1 1 d . . . . .
C20 C -0.0768(2) 0.80625(14) 0.09885(8) 0.0134(4) Uani 1 1 d . . . . .
H20 H 0.0198 0.7916 0.1103 0.016 Uiso 1 1 calc R . . . .
C21 C -0.1125(2) 0.75413(15) 0.05083(8) 0.0163(4) Uani 1 1 d . . . . .
H21A H -0.0766 0.7883 0.0217 0.020 Uiso 1 1 calc R . . . .
H21B H -0.0737 0.6897 0.0510 0.020 Uiso 1 1 calc R . . . .
C22 C -0.2725(2) 0.75222(18) 0.05106(8) 0.0200(4) Uani 1 1 d . . . . .
H22A H -0.3077 0.6971 0.0326 0.024 Uiso 1 1 calc R . . . .
H22B H -0.3106 0.8100 0.0359 0.024 Uiso 1 1 calc R . . . .
C23 C -0.3138(2) 0.74599(17) 0.10591(8) 0.0190(4) Uani 1 1 d . . . . .
H23A H -0.3859 0.7931 0.1142 0.023 Uiso 1 1 calc R . . . .
H23B H -0.3492 0.6826 0.1142 0.023 Uiso 1 1 calc R . . . .
C24 C -0.2581(3) 0.87415(17) 0.21150(9) 0.0229(5) Uani 1 1 d . . . . .
H24A H -0.2552 0.8772 0.2476 0.034 Uiso 1 1 calc GR . . . .
H24B H -0.3552 0.8743 0.2004 0.034 Uiso 1 1 calc GR . . . .
H24C H -0.2096 0.9287 0.1977 0.034 Uiso 1 1 calc GR . . . .


_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
S1 O3 1.4370(18) . ?
S1 O4 1.4372(18) . ?
S1 N2 1.6055(19) . ?
S1 C12 1.766(3) . ?
Si1 O1 1.6466(18) . ?
Si1 C1 1.843(2) . ?
Si1 C2 1.864(3) . ?
Si1 C5 1.893(2) . ?
Si2 O1 1.6519(17) . ?
Si2 C3 1.848(2) . ?
Si2 C4 1.855(3) . ?
Si2 C6 1.883(2) . ?
O2 C7 1.232(3) . ?
N1 C5 1.477(3) . ?
N1 C6 1.478(3) . ?
N1 C7 1.346(3) . ?
N2 C8 1.464(3) . ?
N2 C11 1.479(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.533(3) . ?
C8 H8 1.0000 . ?
C8 C9 1.535(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.541(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.530(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
S2 O7 1.4349(18) . ?
S2 O8 1.4381(19) . ?
S2 N4 1.6107(17) . ?
S2 C24 1.763(2) . ?
Si3 O5 1.6473(17) . ?
Si3 C13 1.850(2) . ?
Si3 C14 1.859(3) . ?
Si3 C17 1.892(2) . ?
Si4 O5 1.6552(17) . ?
Si4 C15 1.854(3) . ?
Si4 C16 1.853(3) . ?
Si4 C18 1.890(2) . ?
O6 C19 1.231(3) . ?
N3 C17 1.475(3) . ?
N3 C18 1.476(3) . ?
N3 C19 1.346(3) . ?
N4 C20 1.468(3) . ?
N4 C23 1.476(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.541(3) . ?
C20 H20 1.0000 . ?
C20 C21 1.536(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.536(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.540(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
O3 S1 O4 119.69(12) . . ?
O3 S1 N2 107.26(10) . . ?
O3 S1 C12 107.27(12) . . ?
O4 S1 N2 106.70(10) . . ?
O4 S1 C12 106.62(13) . . ?
N2 S1 C12 108.99(11) . . ?
O1 Si1 C1 111.71(11) . . ?
O1 Si1 C2 109.00(11) . . ?
O1 Si1 C5 105.43(10) . . ?
C1 Si1 C2 111.68(13) . . ?
C1 Si1 C5 108.28(11) . . ?
C2 Si1 C5 110.56(11) . . ?
O1 Si2 C3 110.72(10) . . ?
O1 Si2 C4 109.24(11) . . ?
O1 Si2 C6 104.81(10) . . ?
C3 Si2 C4 112.54(13) . . ?
C3 Si2 C6 109.16(11) . . ?
C4 Si2 C6 110.09(12) . . ?
Si1 O1 Si2 128.93(11) . . ?
C5 N1 C6 114.89(18) . . ?
C7 N1 C5 126.22(18) . . ?
C7 N1 C6 118.71(19) . . ?
C8 N2 S1 124.53(15) . . ?
C8 N2 C11 112.75(17) . . ?
C11 N2 S1 121.68(15) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.0 . . ?
Si1 C5 H5B 109.0 . . ?
N1 C5 Si1 112.74(15) . . ?
N1 C5 H5A 109.0 . . ?
N1 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
Si2 C6 H6A 109.6 . . ?
Si2 C6 H6B 109.6 . . ?
N1 C6 Si2 110.43(15) . . ?
N1 C6 H6A 109.6 . . ?
N1 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
O2 C7 N1 122.76(19) . . ?
O2 C7 C8 120.41(19) . . ?
N1 C7 C8 116.83(19) . . ?
N2 C8 C7 111.72(17) . . ?
N2 C8 H8 110.7 . . ?
N2 C8 C9 100.93(16) . . ?
C7 C8 H8 110.7 . . ?
C7 C8 C9 111.85(18) . . ?
C9 C8 H8 110.7 . . ?
C8 C9 H9A 111.1 . . ?
C8 C9 H9B 111.1 . . ?
C8 C9 C10 103.36(19) . . ?
H9A C9 H9B 109.1 . . ?
C10 C9 H9A 111.1 . . ?
C10 C9 H9B 111.1 . . ?
C9 C10 H10A 110.9 . . ?
C9 C10 H10B 110.9 . . ?
H10A C10 H10B 108.9 . . ?
C11 C10 C9 104.31(19) . . ?
C11 C10 H10A 110.9 . . ?
C11 C10 H10B 110.9 . . ?
N2 C11 C10 103.64(17) . . ?
N2 C11 H11A 111.0 . . ?
N2 C11 H11B 111.0 . . ?
C10 C11 H11A 111.0 . . ?
C10 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O7 S2 O8 119.73(13) . . ?
O7 S2 N4 106.95(10) . . ?
O7 S2 C24 107.57(12) . . ?
O8 S2 N4 106.77(10) . . ?
O8 S2 C24 106.55(12) . . ?
N4 S2 C24 108.97(11) . . ?
O5 Si3 C13 110.59(11) . . ?
O5 Si3 C14 109.22(11) . . ?
O5 Si3 C17 106.26(9) . . ?
C13 Si3 C14 111.45(13) . . ?
C13 Si3 C17 108.73(11) . . ?
C14 Si3 C17 110.45(11) . . ?
O5 Si4 C15 109.86(11) . . ?
O5 Si4 C16 109.66(11) . . ?
O5 Si4 C18 104.64(9) . . ?
C15 Si4 C18 110.20(11) . . ?
C16 Si4 C15 112.33(13) . . ?
C16 Si4 C18 109.87(12) . . ?
Si3 O5 Si4 128.90(10) . . ?
C17 N3 C18 114.36(17) . . ?
C19 N3 C17 126.21(18) . . ?
C19 N3 C18 119.36(18) . . ?
C20 N4 S2 124.70(14) . . ?
C20 N4 C23 111.85(16) . . ?
C23 N4 S2 121.13(14) . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si4 C15 H15A 109.5 . . ?
Si4 C15 H15B 109.5 . . ?
Si4 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si4 C16 H16A 109.5 . . ?
Si4 C16 H16B 109.5 . . ?
Si4 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si3 C17 H17A 109.1 . . ?
Si3 C17 H17B 109.1 . . ?
N3 C17 Si3 112.59(15) . . ?
N3 C17 H17A 109.1 . . ?
N3 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
Si4 C18 H18A 109.5 . . ?
Si4 C18 H18B 109.5 . . ?
N3 C18 Si4 110.66(15) . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 108.1 . . ?
O6 C19 N3 122.77(19) . . ?
O6 C19 C20 119.53(19) . . ?
N3 C19 C20 117.67(19) . . ?
N4 C20 C19 111.38(17) . . ?
N4 C20 H20 111.6 . . ?
N4 C20 C21 100.06(16) . . ?
C19 C20 H20 111.6 . . ?
C21 C20 C19 110.22(17) . . ?
C21 C20 H20 111.6 . . ?
C20 C21 H21A 111.1 . . ?
C20 C21 H21B 111.1 . . ?
H21A C21 H21B 109.1 . . ?
C22 C21 C20 103.19(17) . . ?
C22 C21 H21A 111.1 . . ?
C22 C21 H21B 111.1 . . ?
C21 C22 H22A 110.7 . . ?
C21 C22 H22B 110.7 . . ?
C21 C22 C23 105.21(18) . . ?
H22A C22 H22B 108.8 . . ?
C23 C22 H22A 110.7 . . ?
C23 C22 H22B 110.7 . . ?
N4 C23 C22 103.27(17) . . ?
N4 C23 H23A 111.1 . . ?
N4 C23 H23B 111.1 . . ?
C22 C23 H23A 111.1 . . ?
C22 C23 H23B 111.1 . . ?
H23A C23 H23B 109.1 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
S1 N2 C8 C7 -76.4(2) . . . . ?
S1 N2 C8 C9 164.59(16) . . . . ?
S1 N2 C11 C10 173.85(16) . . . . ?
O1 Si1 C5 N1 -38.07(17) . . . . ?
O1 Si2 C6 N1 46.66(18) . . . . ?
O2 C7 C8 N2 -13.8(3) . . . . ?
O2 C7 C8 C9 98.5(2) . . . . ?
O3 S1 N2 C8 -20.5(2) . . . . ?
O3 S1 N2 C11 172.02(17) . . . . ?
O4 S1 N2 C8 -149.91(18) . . . . ?
O4 S1 N2 C11 42.6(2) . . . . ?
N1 C7 C8 N2 167.25(18) . . . . ?
N1 C7 C8 C9 -80.5(2) . . . . ?
N2 C8 C9 C10 37.5(2) . . . . ?
C1 Si1 O1 Si2 144.07(15) . . . . ?
C1 Si1 C5 N1 -157.76(16) . . . . ?
C2 Si1 O1 Si2 -92.03(16) . . . . ?
C2 Si1 C5 N1 79.60(18) . . . . ?
C3 Si2 O1 Si1 -148.34(14) . . . . ?
C3 Si2 C6 N1 165.30(16) . . . . ?
C4 Si2 O1 Si1 87.18(17) . . . . ?
C4 Si2 C6 N1 -70.69(19) . . . . ?
C5 Si1 O1 Si2 26.68(17) . . . . ?
C5 N1 C6 Si2 -70.8(2) . . . . ?
C5 N1 C7 O2 178.1(2) . . . . ?
C5 N1 C7 C8 -2.9(3) . . . . ?
C6 Si2 O1 Si1 -30.76(17) . . . . ?
C6 N1 C5 Si1 66.3(2) . . . . ?
C6 N1 C7 O2 3.3(3) . . . . ?
C6 N1 C7 C8 -177.71(18) . . . . ?
C7 N1 C5 Si1 -108.6(2) . . . . ?
C7 N1 C6 Si2 104.6(2) . . . . ?
C7 C8 C9 C10 -81.4(2) . . . . ?
C8 N2 C11 C10 5.0(2) . . . . ?
C8 C9 C10 C11 -35.8(2) . . . . ?
C9 C10 C11 N2 19.3(2) . . . . ?
C11 N2 C8 C7 92.1(2) . . . . ?
C11 N2 C8 C9 -27.0(2) . . . . ?
C12 S1 N2 C8 95.3(2) . . . . ?
C12 S1 N2 C11 -72.2(2) . . . . ?
S2 N4 C20 C19 -80.7(2) . . . . ?
S2 N4 C20 C21 162.78(15) . . . . ?
S2 N4 C23 C22 177.98(15) . . . . ?
O5 Si3 C17 N3 -36.81(18) . . . . ?
O5 Si4 C18 N3 46.50(17) . . . . ?
O6 C19 C20 N4 -14.8(3) . . . . ?
O6 C19 C20 C21 95.4(2) . . . . ?
O7 S2 N4 C20 -27.2(2) . . . . ?
O7 S2 N4 C23 171.50(17) . . . . ?
O8 S2 N4 C20 -156.49(17) . . . . ?
O8 S2 N4 C23 42.2(2) . . . . ?
N3 C19 C20 N4 166.70(18) . . . . ?
N3 C19 C20 C21 -83.2(2) . . . . ?
N4 C20 C21 C22 39.8(2) . . . . ?
C13 Si3 O5 Si4 141.58(15) . . . . ?
C13 Si3 C17 N3 -155.87(16) . . . . ?
C14 Si3 O5 Si4 -95.42(16) . . . . ?
C14 Si3 C17 N3 81.54(18) . . . . ?
C15 Si4 O5 Si3 -146.35(15) . . . . ?
C15 Si4 C18 N3 164.55(15) . . . . ?
C16 Si4 O5 Si3 89.73(17) . . . . ?
C16 Si4 C18 N3 -71.15(18) . . . . ?
C17 Si3 O5 Si4 23.74(17) . . . . ?
C17 N3 C18 Si4 -71.9(2) . . . . ?
C17 N3 C19 O6 -177.0(2) . . . . ?
C17 N3 C19 C20 1.5(3) . . . . ?
C18 Si4 O5 Si3 -28.06(17) . . . . ?
C18 N3 C17 Si3 66.5(2) . . . . ?
C18 N3 C19 O6 -0.5(3) . . . . ?
C18 N3 C19 C20 178.02(18) . . . . ?
C19 N3 C17 Si3 -116.8(2) . . . . ?
C19 N3 C18 Si4 111.19(19) . . . . ?
C19 C20 C21 C22 -77.6(2) . . . . ?
C20 N4 C23 C22 14.5(2) . . . . ?
C20 C21 C22 C23 -32.6(2) . . . . ?
C21 C22 C23 N4 12.0(2) . . . . ?
C23 N4 C20 C19 82.1(2) . . . . ?
C23 N4 C20 C21 -34.4(2) . . . . ?
C24 S2 N4 C20 88.80(19) . . . . ?
C24 S2 N4 C23 -72.50(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_f2
_database_code_depnum_ccdc_archive 'CCDC 1059571'
_audit_update_record             
;
2015-04-14 deposited with the CCDC.
2016-07-25 downloaded from the CCDC.
;
_audit_creation_date             2015-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        
(S)-(1-(methylsulfonyl)pyrrolidin-2-yl)(2,2,6,6-tetramethyl-1,4,2,6-oxazadisilinan-4-yl)methanone
_chemical_formula_moiety         'C12 H26 N2 O4 S Si2'
_chemical_formula_sum            'C12 H26 N2 O4 S Si2'
_chemical_formula_weight         350.59
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   7.436(4)
_cell_length_b                   9.474(6)
_cell_length_c                   14.125(9)
_cell_angle_alpha                90
_cell_angle_beta                 104.082(9)
_cell_angle_gamma                90
_cell_volume                     965.2(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3324
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.93
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5106
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2001) was used for absorption correction.
wR2(int) was 0.1080 before and 0.0637 after correction.
The Ratio of minimum to maximum transmission is 0.6845.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             376
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_exptl_special_details           
;
 The data collection nominally covered a full sphere of reciprocal space by
 a combination of 3 sets of ω scans each set at different φ and/or
 2θ angles and each scan (40 s exposure) covering -0.350° degrees in ω.
 The crystal to detector distance was 4.09 cm.
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.1252
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            10584
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.109
_diffrn_reflns_theta_min         1.486
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           20.0
_diffrn_source_power             1.0
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.820
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.898
_reflns_number_gt                3232
_reflns_number_total             5333
_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       'SAINT v6.45A (Bruker, 2007)'
_computing_data_collection       'SMART v5.054 (Bruker, 2007)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.154
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 
;
 Flack x determined using 1128 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     195
_refine_ls_number_reflns         5333
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.1105
_refine_ls_R_factor_gt           0.0714
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0200P)²+1.8000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1441
_refine_ls_wR_factor_ref         0.1534
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N2) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
3.a Ternary CH refined with riding coordinates:
 C8(H8)
3.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C12(H12A,
 H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_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
S1 S 1.1145(2) 0.81392(17) 0.38953(13) 0.0317(4) Uani 1 1 d . . . . .
Si1 Si 0.5844(3) 0.34595(18) 0.23475(13) 0.0317(5) Uani 1 1 d . . . . .
Si2 Si 0.4821(3) 0.53686(19) 0.06199(14) 0.0343(5) Uani 1 1 d . . . . .
O1 O 0.5211(7) 0.3816(4) 0.1176(3) 0.0372(13) Uani 1 1 d . . . . .
O2 O 0.6704(7) 0.8508(5) 0.2487(3) 0.0360(12) Uani 1 1 d . . . . .
O3 O 1.1437(7) 0.6706(5) 0.3622(4) 0.0416(13) Uani 1 1 d . . . . .
O4 O 1.2518(7) 0.8802(6) 0.4659(4) 0.0477(15) Uani 1 1 d . . . . .
N1 N 0.5342(8) 0.6374(5) 0.2516(4) 0.0306(14) Uani 1 1 d . . . . .
N2 N 0.9271(7) 0.8183(5) 0.4213(3) 0.0270(11) Uani 1 1 d . U . . .
C1 C 0.4629(13) 0.1868(7) 0.2617(6) 0.048(2) Uani 1 1 d . . . . .
H1A H 0.5023 0.1050 0.2294 0.072 Uiso 1 1 calc GR . . . .
H1B H 0.3288 0.1999 0.2377 0.072 Uiso 1 1 calc GR . . . .
H1C H 0.4931 0.1709 0.3324 0.072 Uiso 1 1 calc GR . . . .
C2 C 0.8394(10) 0.3277(9) 0.2742(5) 0.0442(18) Uani 1 1 d . . . . .
H2A H 0.8804 0.2545 0.2352 0.066 Uiso 1 1 calc GR . . . .
H2B H 0.8751 0.3012 0.3433 0.066 Uiso 1 1 calc GR . . . .
H2C H 0.8978 0.4178 0.2650 0.066 Uiso 1 1 calc GR . . . .
C3 C 0.2845(12) 0.5210(8) -0.0479(5) 0.043(2) Uani 1 1 d . . . . .
H3A H 0.3167 0.4536 -0.0938 0.064 Uiso 1 1 calc GR . . . .
H3B H 0.2587 0.6134 -0.0794 0.064 Uiso 1 1 calc GR . . . .
H3C H 0.1743 0.4876 -0.0282 0.064 Uiso 1 1 calc GR . . . .
C4 C 0.6926(13) 0.5935(9) 0.0326(6) 0.051(2) Uani 1 1 d . . . . .
H4A H 0.7353 0.5201 -0.0057 0.077 Uiso 1 1 calc GR . . . .
H4B H 0.7878 0.6102 0.0930 0.077 Uiso 1 1 calc GR . . . .
H4C H 0.6695 0.6809 -0.0054 0.077 Uiso 1 1 calc GR . . . .
C5 C 0.5056(11) 0.5016(7) 0.2985(5) 0.0315(16) Uani 1 1 d . . . . .
H5A H 0.3724 0.4907 0.2969 0.038 Uiso 1 1 calc R . . . .
H5B H 0.5757 0.5031 0.3678 0.038 Uiso 1 1 calc R . . . .
C6 C 0.4118(11) 0.6582(7) 0.1528(4) 0.0328(17) Uani 1 1 d . . . . .
H6A H 0.4197 0.7575 0.1323 0.039 Uiso 1 1 calc R . . . .
H6B H 0.2817 0.6387 0.1543 0.039 Uiso 1 1 calc R . . . .
C7 C 0.6548(9) 0.7398(7) 0.2920(5) 0.0261(14) Uani 1 1 d . . . . .
C8 C 0.7745(9) 0.7149(7) 0.3954(5) 0.0266(15) Uani 1 1 d . . . . .
H8 H 0.8233 0.6161 0.4030 0.032 Uiso 1 1 calc R . . . .
C9 C 0.6642(10) 0.7477(7) 0.4710(5) 0.0313(17) Uani 1 1 d . . . . .
H9A H 0.5342 0.7152 0.4486 0.038 Uiso 1 1 calc R . . . .
H9B H 0.7213 0.7029 0.5345 0.038 Uiso 1 1 calc R . . . .
C10 C 0.6744(10) 0.9080(7) 0.4785(5) 0.0304(17) Uani 1 1 d . . . . .
H10A H 0.5771 0.9523 0.4265 0.036 Uiso 1 1 calc R . . . .
H10B H 0.6593 0.9402 0.5428 0.036 Uiso 1 1 calc R . . . .
C11 C 0.8644(10) 0.9437(7) 0.4662(5) 0.0336(17) Uani 1 1 d . . . . .
H11A H 0.8591 1.0272 0.4234 0.040 Uiso 1 1 calc R . . . .
H11B H 0.9499 0.9643 0.5302 0.040 Uiso 1 1 calc R . . . .
C12 C 1.0935(12) 0.9180(8) 0.2839(6) 0.045(2) Uani 1 1 d . . . . .
H12A H 1.2099 0.9148 0.2631 0.067 Uiso 1 1 calc GR . . . .
H12B H 1.0664 1.0158 0.2983 0.067 Uiso 1 1 calc GR . . . .
H12C H 0.9925 0.8813 0.2316 0.067 Uiso 1 1 calc GR . . . .


_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
S1 O3 1.442(5) . ?
S1 O4 1.437(5) . ?
S1 N2 1.565(6) . ?
S1 C12 1.764(7) . ?
Si1 O1 1.641(5) . ?
Si1 C1 1.845(8) . ?
Si1 C2 1.850(7) . ?
Si1 C5 1.894(7) . ?
Si2 O1 1.659(5) . ?
Si2 C3 1.866(7) . ?
Si2 C4 1.796(10) . ?
Si2 C6 1.888(7) . ?
O2 C7 1.236(8) . ?
N1 C5 1.486(8) . ?
N1 C6 1.482(8) . ?
N1 C7 1.350(8) . ?
N2 C8 1.476(8) . ?
N2 C11 1.475(8) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.533(9) . ?
C8 H8 1.0000 . ?
C8 C9 1.528(10) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.523(9) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.504(10) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
O3 S1 N2 107.7(3) . . ?
O3 S1 C12 106.8(4) . . ?
O4 S1 O3 119.1(3) . . ?
O4 S1 N2 107.0(3) . . ?
O4 S1 C12 106.9(4) . . ?
N2 S1 C12 109.1(3) . . ?
O1 Si1 C1 110.0(3) . . ?
O1 Si1 C2 110.1(3) . . ?
O1 Si1 C5 105.8(3) . . ?
C1 Si1 C2 112.3(4) . . ?
C1 Si1 C5 108.3(4) . . ?
C2 Si1 C5 110.0(3) . . ?
O1 Si2 C3 109.5(3) . . ?
O1 Si2 C4 108.2(3) . . ?
O1 Si2 C6 105.3(3) . . ?
C3 Si2 C6 108.8(3) . . ?
C4 Si2 C3 112.7(4) . . ?
C4 Si2 C6 112.1(4) . . ?
Si1 O1 Si2 129.4(3) . . ?
C6 N1 C5 114.4(5) . . ?
C7 N1 C5 125.9(5) . . ?
C7 N1 C6 119.7(5) . . ?
C8 N2 S1 126.6(4) . . ?
C11 N2 S1 122.7(4) . . ?
C11 N2 C8 109.7(5) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si2 C3 H3A 109.5 . . ?
Si2 C3 H3B 109.5 . . ?
Si2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.3 . . ?
Si1 C5 H5B 109.3 . . ?
N1 C5 Si1 111.5(5) . . ?
N1 C5 H5A 109.3 . . ?
N1 C5 H5B 109.3 . . ?
H5A C5 H5B 108.0 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
N1 C6 Si2 110.5(5) . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 108.1 . . ?
O2 C7 N1 122.3(6) . . ?
O2 C7 C8 120.0(6) . . ?
N1 C7 C8 117.7(6) . . ?
N2 C8 C7 111.5(5) . . ?
N2 C8 H8 111.0 . . ?
N2 C8 C9 101.7(5) . . ?
C7 C8 H8 111.0 . . ?
C9 C8 C7 110.4(5) . . ?
C9 C8 H8 111.0 . . ?
C8 C9 H9A 111.2 . . ?
C8 C9 H9B 111.2 . . ?
H9A C9 H9B 109.1 . . ?
C10 C9 C8 103.0(6) . . ?
C10 C9 H9A 111.2 . . ?
C10 C9 H9B 111.2 . . ?
C9 C10 H10A 110.9 . . ?
C9 C10 H10B 110.9 . . ?
H10A C10 H10B 108.9 . . ?
C11 C10 C9 104.4(6) . . ?
C11 C10 H10A 110.9 . . ?
C11 C10 H10B 110.9 . . ?
N2 C11 C10 105.8(5) . . ?
N2 C11 H11A 110.6 . . ?
N2 C11 H11B 110.6 . . ?
C10 C11 H11A 110.6 . . ?
C10 C11 H11B 110.6 . . ?
H11A C11 H11B 108.7 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
S1 N2 C8 C7 -79.5(6) . . . . ?
S1 N2 C8 C9 162.9(4) . . . . ?
S1 N2 C11 C10 176.0(4) . . . . ?
O1 Si1 C5 N1 -39.4(5) . . . . ?
O1 Si2 C6 N1 43.8(6) . . . . ?
O2 C7 C8 N2 -13.1(9) . . . . ?
O2 C7 C8 C9 99.2(7) . . . . ?
O3 S1 N2 C8 -20.8(6) . . . . ?
O3 S1 N2 C11 171.8(5) . . . . ?
O4 S1 N2 C8 -149.9(5) . . . . ?
O4 S1 N2 C11 42.6(6) . . . . ?
N1 C7 C8 N2 167.0(6) . . . . ?
N1 C7 C8 C9 -80.7(7) . . . . ?
N2 C8 C9 C10 38.5(6) . . . . ?
C1 Si1 O1 Si2 141.4(5) . . . . ?
C1 Si1 C5 N1 -157.3(5) . . . . ?
C2 Si1 O1 Si2 -94.4(5) . . . . ?
C2 Si1 C5 N1 79.6(5) . . . . ?
C3 Si2 O1 Si1 -143.4(5) . . . . ?
C3 Si2 C6 N1 161.1(5) . . . . ?
C4 Si2 O1 Si1 93.4(5) . . . . ?
C4 Si2 C6 N1 -73.6(6) . . . . ?
C5 Si1 O1 Si2 24.5(5) . . . . ?
C5 N1 C6 Si2 -71.2(7) . . . . ?
C5 N1 C7 O2 -179.6(7) . . . . ?
C5 N1 C7 C8 0.3(10) . . . . ?
C6 Si2 O1 Si1 -26.5(5) . . . . ?
C6 N1 C5 Si1 68.8(7) . . . . ?
C6 N1 C7 O2 -1.5(10) . . . . ?
C6 N1 C7 C8 178.4(6) . . . . ?
C7 N1 C5 Si1 -113.1(6) . . . . ?
C7 N1 C6 Si2 110.6(6) . . . . ?
C7 C8 C9 C10 -80.0(7) . . . . ?
C8 N2 C11 C10 6.6(7) . . . . ?
C8 C9 C10 C11 -35.3(7) . . . . ?
C9 C10 C11 N2 18.1(7) . . . . ?
C11 N2 C8 C7 89.4(6) . . . . ?
C11 N2 C8 C9 -28.3(6) . . . . ?
C12 S1 N2 C8 94.7(6) . . . . ?
C12 S1 N2 C11 -72.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: ethanol'
####################################################################### 
# 
# 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_8511a
_database_code_depnum_ccdc_archive 'CCDC 1059572'
_audit_update_record             
;
2015-04-14 deposited with the CCDC.
2016-07-25 downloaded from the CCDC.
;
_audit_creation_date             2015-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        
N-methyl-N-(2-oxo-2-(2,2,6,6-tetramethyl-1,4,2,6-oxazadisilinan-4-yl)ethyl)methanesulfonamide
_chemical_formula_moiety         'C10 H24 N2 O4 S Si2'
_chemical_formula_sum            'C10 H24 N2 O4 S Si2'
_chemical_formula_weight         324.55
_chemical_melting_point          424-426
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'

_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.
;
_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_operation_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                   15.1089(9)
_cell_length_b                   6.6275(4)
_cell_length_c                   16.4442(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.7620(10)
_cell_angle_gamma                90
_cell_volume                     1627.41(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6420
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.01
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.929
_shelx_estimated_absorpt_T_min   0.904
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2001) was used for absorption correction.
wR2(int) was 0.1234 before and 0.0419 after correction.
The Ratio of minimum to maximum transmission is 0.8997.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             696
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: heptane/benzene'
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30094
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.030
_diffrn_reflns_theta_min         1.706
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart 1000 CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3981
_reflns_number_total             4740
_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       'SAINT v6.45A (Bruker, 2007)'
_computing_data_collection       'SMART v5.054 (Bruker, 2007)'
_computing_data_reduction        'SAINT v6.45A (Bruker, 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         4740
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0573
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.034
_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)+(0.0191P)²+3.3740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1022
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,
 H9B,H9C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_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
S1 S 0.77583(3) 0.08532(7) 0.12647(3) 0.02096(10) Uani 1 1 d . . . . .
Si1 Si 1.04879(3) 0.54001(8) 0.32777(3) 0.01878(11) Uani 1 1 d . . . . .
Si2 Si 1.12881(3) 0.50756(8) 0.17483(3) 0.02019(11) Uani 1 1 d . . . . .
O1 O 0.69540(10) -0.0332(2) 0.11658(9) 0.0305(3) Uani 1 1 d . . . . .
O2 O 0.84324(10) 0.0500(2) 0.19616(9) 0.0305(3) Uani 1 1 d . . . . .
O3 O 0.87831(9) 0.4877(2) 0.05417(8) 0.0249(3) Uani 1 1 d . . . . .
O4 O 1.13335(9) 0.5211(2) 0.27559(8) 0.0212(3) Uani 1 1 d . . . . .
N1 N 0.74645(10) 0.3197(2) 0.13212(9) 0.0195(3) Uani 1 1 d . . . . .
N2 N 0.95380(10) 0.6253(2) 0.17089(9) 0.0192(3) Uani 1 1 d . . . . .
C1 C 0.82442(14) 0.0440(3) 0.03694(12) 0.0278(4) Uani 1 1 d . . . . .
H1A H 0.8397 -0.0990 0.0333 0.042 Uiso 1 1 calc GR . . . .
H1B H 0.8788 0.1258 0.0394 0.042 Uiso 1 1 calc GR . . . .
H1C H 0.7817 0.0824 -0.0116 0.042 Uiso 1 1 calc GR . . . .
C2 C 0.67355(13) 0.4005(3) 0.07247(12) 0.0272(4) Uani 1 1 d . . . . .
H2A H 0.6358 0.4883 0.1007 0.041 Uiso 1 1 calc GR . . . .
H2B H 0.6375 0.2890 0.0460 0.041 Uiso 1 1 calc GR . . . .
H2C H 0.6985 0.4784 0.0307 0.041 Uiso 1 1 calc GR . . . .
C3 C 0.80900(12) 0.4640(3) 0.17642(11) 0.0203(3) Uani 1 1 d . . . . .
H3A H 0.8365 0.4032 0.2293 0.024 Uiso 1 1 calc R . . . .
H3B H 0.7755 0.5854 0.1891 0.024 Uiso 1 1 calc R . . . .
C4 C 0.88343(12) 0.5279(3) 0.12822(11) 0.0189(3) Uani 1 1 d . . . . .
C5 C 0.96071(12) 0.6870(3) 0.25811(11) 0.0203(3) Uani 1 1 d . . . . .
H5A H 0.9020 0.6670 0.2766 0.024 Uiso 1 1 calc R . . . .
H5B H 0.9753 0.8325 0.2628 0.024 Uiso 1 1 calc R . . . .
C6 C 1.03211(12) 0.6744(3) 0.13071(11) 0.0216(3) Uani 1 1 d . . . . .
H6A H 1.0486 0.8180 0.1403 0.026 Uiso 1 1 calc R . . . .
H6B H 1.0174 0.6523 0.0706 0.026 Uiso 1 1 calc R . . . .
C7 C 1.08243(14) 0.6874(3) 0.42324(12) 0.0270(4) Uani 1 1 d . . . . .
H7A H 1.1275 0.6118 0.4604 0.041 Uiso 1 1 calc GR . . . .
H7B H 1.0299 0.7113 0.4503 0.041 Uiso 1 1 calc GR . . . .
H7C H 1.1077 0.8170 0.4095 0.041 Uiso 1 1 calc GR . . . .
C8 C 1.00851(13) 0.2852(3) 0.35067(12) 0.0253(4) Uani 1 1 d . . . . .
H8A H 1.0581 0.2073 0.3807 0.038 Uiso 1 1 calc GR . . . .
H8B H 0.9856 0.2162 0.2991 0.038 Uiso 1 1 calc GR . . . .
H8C H 0.9605 0.2975 0.3843 0.038 Uiso 1 1 calc GR . . . .
C9 C 1.23679(14) 0.5916(4) 0.14735(13) 0.0303(4) Uani 1 1 d . . . . .
H9A H 1.2850 0.5055 0.1749 0.045 Uiso 1 1 calc GR . . . .
H9B H 1.2480 0.7318 0.1649 0.045 Uiso 1 1 calc GR . . . .
H9C H 1.2348 0.5821 0.0876 0.045 Uiso 1 1 calc GR . . . .
C10 C 1.10202(15) 0.2449(3) 0.13987(13) 0.0302(4) Uani 1 1 d . . . . .
H10A H 1.1503 0.1546 0.1640 0.045 Uiso 1 1 calc GR . . . .
H10B H 1.0959 0.2388 0.0797 0.045 Uiso 1 1 calc GR . . . .
H10C H 1.0457 0.2029 0.1574 0.045 Uiso 1 1 calc GR . . . .


_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
S1 O1 1.4353(15) . ?
S1 O2 1.4318(15) . ?
S1 N1 1.6222(16) . ?
S1 C1 1.7637(19) . ?
Si1 O4 1.6487(14) . ?
Si1 C5 1.8888(18) . ?
Si1 C7 1.853(2) . ?
Si1 C8 1.853(2) . ?
Si2 O4 1.6504(14) . ?
Si2 C6 1.8871(19) . ?
Si2 C9 1.844(2) . ?
Si2 C10 1.858(2) . ?
O3 C4 1.237(2) . ?
N1 C2 1.460(2) . ?
N1 C3 1.459(2) . ?
N2 C4 1.346(2) . ?
N2 C5 1.480(2) . ?
N2 C6 1.477(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.531(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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
O1 S1 N1 107.24(9) . . ?
O1 S1 C1 105.86(10) . . ?
O2 S1 O1 119.20(9) . . ?
O2 S1 N1 106.16(9) . . ?
O2 S1 C1 107.88(10) . . ?
N1 S1 C1 110.41(9) . . ?
O4 Si1 C5 104.71(8) . . ?
O4 Si1 C7 110.28(8) . . ?
O4 Si1 C8 109.94(8) . . ?
C7 Si1 C5 108.60(9) . . ?
C8 Si1 C5 111.74(9) . . ?
C8 Si1 C7 111.36(9) . . ?
O4 Si2 C6 105.40(8) . . ?
O4 Si2 C9 109.06(8) . . ?
O4 Si2 C10 109.59(9) . . ?
C9 Si2 C6 113.01(9) . . ?
C9 Si2 C10 111.49(10) . . ?
C10 Si2 C6 108.10(9) . . ?
Si1 O4 Si2 127.56(8) . . ?
C2 N1 S1 119.84(13) . . ?
C3 N1 S1 119.61(12) . . ?
C3 N1 C2 117.39(15) . . ?
C4 N2 C5 124.83(15) . . ?
C4 N2 C6 119.70(15) . . ?
C6 N2 C5 115.45(14) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
N1 C3 C4 113.20(14) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
O3 C4 N2 122.84(17) . . ?
O3 C4 C3 120.60(16) . . ?
N2 C4 C3 116.55(15) . . ?
Si1 C5 H5A 109.1 . . ?
Si1 C5 H5B 109.1 . . ?
N2 C5 Si1 112.62(12) . . ?
N2 C5 H5A 109.1 . . ?
N2 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
Si2 C6 H6A 109.9 . . ?
Si2 C6 H6B 109.9 . . ?
N2 C6 Si2 108.96(12) . . ?
N2 C6 H6A 109.9 . . ?
N2 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si2 C9 H9A 109.5 . . ?
Si2 C9 H9B 109.5 . . ?
Si2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 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
S1 N1 C3 C4 76.37(18) . . . . ?
O1 S1 N1 C2 -47.31(16) . . . . ?
O1 S1 N1 C3 153.30(13) . . . . ?
O2 S1 N1 C2 -175.75(14) . . . . ?
O2 S1 N1 C3 24.85(16) . . . . ?
O4 Si1 C5 N2 40.67(14) . . . . ?
O4 Si2 C6 N2 -48.01(13) . . . . ?
N1 C3 C4 O3 12.7(2) . . . . ?
N1 C3 C4 N2 -166.23(15) . . . . ?
C1 S1 N1 C2 67.58(16) . . . . ?
C1 S1 N1 C3 -91.82(15) . . . . ?
C2 N1 C3 C4 -83.52(19) . . . . ?
C4 N2 C5 Si1 111.43(17) . . . . ?
C4 N2 C6 Si2 -108.61(16) . . . . ?
C5 Si1 O4 Si2 -31.56(13) . . . . ?
C5 N2 C4 O3 176.34(17) . . . . ?
C5 N2 C4 C3 -4.8(2) . . . . ?
C5 N2 C6 Si2 70.39(17) . . . . ?
C6 Si2 O4 Si1 35.48(13) . . . . ?
C6 N2 C4 O3 -4.8(3) . . . . ?
C6 N2 C4 C3 174.14(15) . . . . ?
C6 N2 C5 Si1 -67.51(17) . . . . ?
C7 Si1 O4 Si2 -148.21(11) . . . . ?
C7 Si1 C5 N2 158.48(13) . . . . ?
C8 Si1 O4 Si2 88.61(12) . . . . ?
C8 Si1 C5 N2 -78.29(15) . . . . ?
C9 Si2 O4 Si1 157.09(12) . . . . ?
C9 Si2 C6 N2 -167.02(12) . . . . ?
C10 Si2 O4 Si1 -80.62(13) . . . . ?
C10 Si2 C6 N2 69.11(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_difluoride
_database_code_depnum_ccdc_archive 'CCDC 1059573'
_audit_update_record             
;
2015-04-14 deposited with the CCDC.
2016-07-25 downloaded from the CCDC.
;
_audit_creation_date             2015-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        
(S)-N,N-bis((fluorodimethylsilyl)methyl)-1-(methylsulfonyl)pyrrolidine-2-carboxamide
_chemical_formula_moiety         'C12 H26 F2 N2 O3 S Si2'
_chemical_formula_sum            'C12 H26 F2 N2 O3 S Si2'
_chemical_formula_weight         372.59
_chemical_absolute_configuration ad
_chemical_melting_point          373-374
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'
S S 0.1246 0.1234 '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'

_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.
;
_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_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                   13.0441(9)
_cell_length_b                   15.9282(11)
_cell_length_c                   18.2980(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3801.8(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9819
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.38
_cell_measurement_theta_min      2.23
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.914
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2001) was used for absorption correction.
wR2(int) was 0.1055 before and 0.0451 after correction.
The Ratio of minimum to maximum transmission is 0.8522.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1584
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: heptane'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            65941
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.529
_diffrn_reflns_theta_min         1.695
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                10557
_reflns_number_total             11597
_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       'SAINT v7.60A (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT v7.60A (Bruker, 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.197
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 4572 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     411
_refine_ls_number_reflns         11597
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.084
_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)+(0.0376P)²+0.5014P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0655
_refine_ls_wR_factor_ref         0.0698
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C5(H5A,H5B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C15(H15A,H15B), C17(H17A,H17B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C12(H12A,
 H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C24(H24A,H24B,H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
S1 S 0.65616(4) 0.90467(3) -0.04087(2) 0.01803(9) Uani 1 1 d . . . . .
Si1 Si 0.86024(4) 1.17674(3) 0.05507(3) 0.01628(9) Uani 1 1 d . . . . .
Si2 Si 0.68936(5) 0.98209(3) 0.24474(3) 0.02187(11) Uani 1 1 d . . . . .
F1 F 0.87672(10) 1.27018(7) 0.09746(7) 0.0259(3) Uani 1 1 d . . . . .
F2 F 0.66462(11) 1.08032(8) 0.25732(7) 0.0316(3) Uani 1 1 d . . . . .
O1 O 0.84374(11) 1.05526(8) 0.01732(7) 0.0172(2) Uani 1 1 d . . . . .
O2 O 0.61733(11) 0.97563(8) -0.00125(8) 0.0221(3) Uani 1 1 d . . . . .
O3 O 0.64401(13) 0.90103(10) -0.11876(7) 0.0277(3) Uani 1 1 d . . . . .
N1 N 0.83296(12) 1.02960(9) 0.13686(8) 0.0159(3) Uani 1 1 d . . . . .
N2 N 0.77722(12) 0.89944(9) -0.02382(8) 0.0166(3) Uani 1 1 d . . . . .
C1 C 0.98011(16) 1.18065(13) 0.00008(12) 0.0258(4) Uani 1 1 d . . . . .
H1A H 0.9942 1.2388 -0.0142 0.039 Uiso 1 1 calc GR . . . .
H1B H 0.9719 1.1461 -0.0438 0.039 Uiso 1 1 calc GR . . . .
H1C H 1.0373 1.1591 0.0293 0.039 Uiso 1 1 calc GR . . . .
C2 C 0.73547(17) 1.20102(13) 0.01067(12) 0.0262(4) Uani 1 1 d . . . . .
H2A H 0.7289 1.2619 0.0044 0.039 Uiso 1 1 calc GR . . . .
H2B H 0.6793 1.1804 0.0414 0.039 Uiso 1 1 calc GR . . . .
H2C H 0.7324 1.1736 -0.0372 0.039 Uiso 1 1 calc GR . . . .
C3 C 0.85744(16) 1.11892(10) 0.14602(10) 0.0191(3) Uani 1 1 d . . . . .
H3A H 0.9251 1.1243 0.1701 0.023 Uiso 1 1 calc R . . . .
H3B H 0.8056 1.1452 0.1782 0.023 Uiso 1 1 calc R . . . .
C4 C 0.82919(13) 1.00383(10) 0.06807(9) 0.0147(3) Uani 1 1 d . . . . .
C5 C 0.82073(15) 0.97726(11) 0.20275(9) 0.0186(3) Uani 1 1 d . . . . .
H5A H 0.8716 0.9953 0.2397 0.022 Uiso 1 1 calc R . . . .
H5B H 0.8361 0.9182 0.1899 0.022 Uiso 1 1 calc R . . . .
C6 C 0.6892(2) 0.92688(15) 0.33311(11) 0.0351(5) Uani 1 1 d . . . . .
H6A H 0.6227 0.9348 0.3571 0.053 Uiso 1 1 calc GR . . . .
H6B H 0.7436 0.9496 0.3643 0.053 Uiso 1 1 calc GR . . . .
H6C H 0.7012 0.8669 0.3250 0.053 Uiso 1 1 calc GR . . . .
C7 C 0.58972(17) 0.94234(14) 0.18219(12) 0.0286(4) Uani 1 1 d . . . . .
H7A H 0.5218 0.9562 0.2017 0.043 Uiso 1 1 calc GR . . . .
H7B H 0.5963 0.8813 0.1775 0.043 Uiso 1 1 calc GR . . . .
H7C H 0.5981 0.9685 0.1341 0.043 Uiso 1 1 calc GR . . . .
C8 C 0.81463(14) 0.91107(10) 0.05113(9) 0.0152(3) Uani 1 1 d . . . . .
H8 H 0.7674 0.8841 0.0873 0.018 Uiso 1 1 calc R . . . .
C9 C 0.91989(15) 0.86688(12) 0.05022(11) 0.0217(4) Uani 1 1 d . . . . .
H9A H 0.9706 0.8979 0.0801 0.026 Uiso 1 1 calc R . . . .
H9B H 0.9145 0.8086 0.0687 0.026 Uiso 1 1 calc R . . . .
C10 C 0.94939(16) 0.86810(13) -0.03078(11) 0.0241(4) Uani 1 1 d . . . . .
H10A H 0.9759 0.9238 -0.0455 0.029 Uiso 1 1 calc R . . . .
H10B H 1.0016 0.8248 -0.0419 0.029 Uiso 1 1 calc R . . . .
C11 C 0.84859(16) 0.84873(11) -0.06845(10) 0.0217(4) Uani 1 1 d . . . . .
H11A H 0.8490 0.8672 -0.1201 0.026 Uiso 1 1 calc R . . . .
H11B H 0.8319 0.7882 -0.0660 0.026 Uiso 1 1 calc R . . . .
C12 C 0.59951(16) 0.81378(12) -0.00356(11) 0.0247(4) Uani 1 1 d . . . . .
H12A H 0.5248 0.8173 -0.0085 0.037 Uiso 1 1 calc GR . . . .
H12B H 0.6176 0.8093 0.0483 0.037 Uiso 1 1 calc GR . . . .
H12C H 0.6246 0.7642 -0.0297 0.037 Uiso 1 1 calc GR . . . .
S2 S 0.86159(4) 0.36251(3) 0.31348(2) 0.01835(9) Uani 1 1 d . . . . .
Si3 Si 0.76037(5) 0.66909(3) 0.21499(3) 0.02152(11) Uani 1 1 d . . . . .
Si4 Si 0.84912(5) 0.49548(3) -0.01300(3) 0.02136(11) Uani 1 1 d . . . . .
F3 F 0.79196(12) 0.76696(7) 0.18684(7) 0.0355(3) Uani 1 1 d . . . . .
F4 F 0.88156(10) 0.58857(8) -0.03871(7) 0.0269(3) Uani 1 1 d . . . . .
O4 O 0.72850(11) 0.54467(8) 0.23488(7) 0.0199(3) Uani 1 1 d . . . . .
O5 O 0.91980(11) 0.43664(9) 0.29684(8) 0.0254(3) Uani 1 1 d . . . . .
O6 O 0.83817(12) 0.34205(9) 0.38804(7) 0.0262(3) Uani 1 1 d . . . . .
N3 N 0.83198(12) 0.52778(9) 0.13871(8) 0.0170(3) Uani 1 1 d . . . . .
N4 N 0.75316(12) 0.37206(9) 0.27139(8) 0.0170(3) Uani 1 1 d . . . . .
C13 C 0.6189(2) 0.68135(16) 0.20525(15) 0.0376(5) Uani 1 1 d . . . . .
H13A H 0.6016 0.7412 0.2030 0.056 Uiso 1 1 calc GR . . . .
H13B H 0.5845 0.6557 0.2473 0.056 Uiso 1 1 calc GR . . . .
H13C H 0.5961 0.6536 0.1603 0.056 Uiso 1 1 calc GR . . . .
C14 C 0.8186(2) 0.67409(16) 0.30768(12) 0.0340(5) Uani 1 1 d . . . . .
H14A H 0.8429 0.7313 0.3172 0.051 Uiso 1 1 calc GR . . . .
H14B H 0.8764 0.6349 0.3104 0.051 Uiso 1 1 calc GR . . . .
H14C H 0.7671 0.6587 0.3443 0.051 Uiso 1 1 calc GR . . . .
C15 C 0.83827(17) 0.61990(11) 0.13892(11) 0.0240(4) Uani 1 1 d . . . . .
H15A H 0.8134 0.6415 0.0914 0.029 Uiso 1 1 calc R . . . .
H15B H 0.9109 0.6369 0.1443 0.029 Uiso 1 1 calc R . . . .
C16 C 0.77343(13) 0.49606(10) 0.19094(9) 0.0155(3) Uani 1 1 d . . . . .
C17 C 0.89359(15) 0.48214(11) 0.08445(10) 0.0187(3) Uani 1 1 d . . . . .
H17A H 0.8924 0.4216 0.0967 0.022 Uiso 1 1 calc R . . . .
H17B H 0.9656 0.5015 0.0881 0.022 Uiso 1 1 calc R . . . .
C18 C 0.9144(2) 0.41805(14) -0.07198(12) 0.0316(5) Uani 1 1 d . . . . .
H18A H 0.8998 0.4307 -0.1233 0.047 Uiso 1 1 calc GR . . . .
H18B H 0.8895 0.3616 -0.0603 0.047 Uiso 1 1 calc GR . . . .
H18C H 0.9885 0.4208 -0.0635 0.047 Uiso 1 1 calc GR . . . .
C19 C 0.70833(17) 0.48737(15) -0.01742(13) 0.0315(5) Uani 1 1 d . . . . .
H19A H 0.6856 0.4955 -0.0680 0.047 Uiso 1 1 calc GR . . . .
H19B H 0.6776 0.5305 0.0138 0.047 Uiso 1 1 calc GR . . . .
H19C H 0.6869 0.4317 -0.0004 0.047 Uiso 1 1 calc GR . . . .
C20 C 0.75261(14) 0.40253(11) 0.19527(9) 0.0158(3) Uani 1 1 d . . . . .
H20 H 0.8021(18) 0.3723(15) 0.1686(13) 0.018(6) Uiso 1 1 d . . . . .
C21 C 0.64303(16) 0.38239(12) 0.17074(11) 0.0233(4) Uani 1 1 d . . . . .
H21A H 0.6388 0.3767 0.1169 0.028 Uiso 1 1 calc R . . . .
H21B H 0.5944 0.4263 0.1870 0.028 Uiso 1 1 calc R . . . .
C22 C 0.62154(17) 0.29855(13) 0.20883(12) 0.0256(4) Uani 1 1 d . . . . .
H22A H 0.5469 0.2886 0.2133 0.031 Uiso 1 1 calc R . . . .
H22B H 0.6528 0.2513 0.1816 0.031 Uiso 1 1 calc R . . . .
C23 C 0.67095(16) 0.30859(12) 0.28371(11) 0.0226(4) Uani 1 1 d . . . . .
H23A H 0.6205 0.3289 0.3201 0.027 Uiso 1 1 calc R . . . .
H23B H 0.7002 0.2548 0.3009 0.027 Uiso 1 1 calc R . . . .
C24 C 0.92770(17) 0.27591(13) 0.27605(11) 0.0247(4) Uani 1 1 d . . . . .
H24A H 0.9981 0.2751 0.2947 0.037 Uiso 1 1 calc GR . . . .
H24B H 0.9289 0.2807 0.2227 0.037 Uiso 1 1 calc GR . . . .
H24C H 0.8928 0.2238 0.2900 0.037 Uiso 1 1 calc GR . . . .


_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
S1 O2 1.4351(14) . ?
S1 O3 1.4353(14) . ?
S1 N2 1.6119(17) . ?
S1 C12 1.763(2) . ?
Si1 F1 1.6921(12) . ?
Si1 O1 2.0658(13) . ?
Si1 C1 1.860(2) . ?
Si1 C2 1.860(2) . ?
Si1 C3 1.9023(18) . ?
Si2 F2 1.6141(13) . ?
Si2 C5 1.880(2) . ?
Si2 C6 1.841(2) . ?
Si2 C7 1.844(2) . ?
O1 C4 1.253(2) . ?
N1 C3 1.468(2) . ?
N1 C4 1.325(2) . ?
N1 C5 1.475(2) . ?
N2 C8 1.467(2) . ?
N2 C11 1.478(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C8 1.522(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8 1.0000 . ?
C8 C9 1.543(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.531(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.516(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
S2 O5 1.4365(15) . ?
S2 O6 1.4355(14) . ?
S2 N4 1.6176(16) . ?
S2 C24 1.765(2) . ?
Si3 F3 1.6928(13) . ?
Si3 O4 2.0572(14) . ?
Si3 C13 1.865(3) . ?
Si3 C14 1.860(2) . ?
Si3 C15 1.893(2) . ?
Si4 F4 1.6121(13) . ?
Si4 C17 1.8871(19) . ?
Si4 C18 1.847(2) . ?
Si4 C19 1.843(2) . ?
O4 C16 1.261(2) . ?
N3 C15 1.470(2) . ?
N3 C16 1.324(2) . ?
N3 C17 1.470(2) . ?
N4 C20 1.475(2) . ?
N4 C23 1.491(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C20 1.516(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 0.94(2) . ?
C20 C21 1.532(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.532(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.523(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
O2 S1 O3 119.64(9) . . ?
O2 S1 N2 106.78(8) . . ?
O2 S1 C12 107.65(9) . . ?
O3 S1 N2 107.35(9) . . ?
O3 S1 C12 107.77(9) . . ?
N2 S1 C12 107.06(9) . . ?
F1 Si1 O1 172.07(6) . . ?
F1 Si1 C1 96.41(8) . . ?
F1 Si1 C2 97.38(8) . . ?
F1 Si1 C3 91.56(7) . . ?
C1 Si1 O1 86.45(8) . . ?
C1 Si1 C3 120.36(10) . . ?
C2 Si1 O1 87.56(8) . . ?
C2 Si1 C1 119.49(10) . . ?
C2 Si1 C3 117.78(10) . . ?
C3 Si1 O1 80.62(6) . . ?
F2 Si2 C5 106.27(8) . . ?
F2 Si2 C6 109.73(9) . . ?
F2 Si2 C7 106.29(10) . . ?
C6 Si2 C5 109.91(11) . . ?
C6 Si2 C7 112.37(11) . . ?
C7 Si2 C5 112.01(9) . . ?
C4 O1 Si1 112.36(11) . . ?
C3 N1 C5 118.58(14) . . ?
C4 N1 C3 114.64(14) . . ?
C4 N1 C5 126.70(15) . . ?
C8 N2 S1 120.00(12) . . ?
C8 N2 C11 112.07(14) . . ?
C11 N2 S1 122.57(12) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.2 . . ?
Si1 C3 H3B 109.2 . . ?
N1 C3 Si1 111.94(12) . . ?
N1 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
O1 C4 N1 119.73(16) . . ?
O1 C4 C8 120.19(15) . . ?
N1 C4 C8 119.94(15) . . ?
Si2 C5 H5A 108.7 . . ?
Si2 C5 H5B 108.7 . . ?
N1 C5 Si2 114.19(13) . . ?
N1 C5 H5A 108.7 . . ?
N1 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si2 C7 H7A 109.5 . . ?
Si2 C7 H7B 109.5 . . ?
Si2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N2 C8 C4 110.76(14) . . ?
N2 C8 H8 111.0 . . ?
N2 C8 C9 103.19(14) . . ?
C4 C8 H8 111.0 . . ?
C4 C8 C9 109.51(15) . . ?
C9 C8 H8 111.0 . . ?
C8 C9 H9A 111.1 . . ?
C8 C9 H9B 111.1 . . ?
H9A C9 H9B 109.1 . . ?
C10 C9 C8 103.20(14) . . ?
C10 C9 H9A 111.1 . . ?
C10 C9 H9B 111.1 . . ?
C9 C10 H10A 111.2 . . ?
C9 C10 H10B 111.2 . . ?
H10A C10 H10B 109.1 . . ?
C11 C10 C9 102.67(16) . . ?
C11 C10 H10A 111.2 . . ?
C11 C10 H10B 111.2 . . ?
N2 C11 C10 100.60(14) . . ?
N2 C11 H11A 111.7 . . ?
N2 C11 H11B 111.7 . . ?
C10 C11 H11A 111.7 . . ?
C10 C11 H11B 111.7 . . ?
H11A C11 H11B 109.4 . . ?
S1 C12 H12A 109.5 . . ?
S1 C12 H12B 109.5 . . ?
S1 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O5 S2 N4 106.50(8) . . ?
O5 S2 C24 107.57(10) . . ?
O6 S2 O5 120.03(9) . . ?
O6 S2 N4 106.72(9) . . ?
O6 S2 C24 107.17(9) . . ?
N4 S2 C24 108.42(9) . . ?
F3 Si3 O4 171.94(6) . . ?
F3 Si3 C13 96.62(10) . . ?
F3 Si3 C14 97.97(9) . . ?
F3 Si3 C15 91.53(7) . . ?
C13 Si3 O4 85.29(9) . . ?
C13 Si3 C15 120.29(12) . . ?
C14 Si3 O4 87.85(9) . . ?
C14 Si3 C13 119.13(12) . . ?
C14 Si3 C15 117.98(11) . . ?
C15 Si3 O4 80.78(7) . . ?
F4 Si4 C17 107.37(8) . . ?
F4 Si4 C18 108.82(9) . . ?
F4 Si4 C19 108.26(9) . . ?
C18 Si4 C17 109.58(10) . . ?
C19 Si4 C17 109.87(10) . . ?
C19 Si4 C18 112.78(11) . . ?
C16 O4 Si3 112.64(11) . . ?
C15 N3 C17 117.71(15) . . ?
C16 N3 C15 114.30(15) . . ?
C16 N3 C17 127.92(15) . . ?
C20 N4 S2 119.00(12) . . ?
C20 N4 C23 111.25(14) . . ?
C23 N4 S2 119.55(12) . . ?
Si3 C13 H13A 109.5 . . ?
Si3 C13 H13B 109.5 . . ?
Si3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si3 C14 H14A 109.5 . . ?
Si3 C14 H14B 109.5 . . ?
Si3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si3 C15 H15A 109.1 . . ?
Si3 C15 H15B 109.1 . . ?
N3 C15 Si3 112.65(13) . . ?
N3 C15 H15A 109.1 . . ?
N3 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
O4 C16 N3 119.62(16) . . ?
O4 C16 C20 119.14(15) . . ?
N3 C16 C20 121.07(15) . . ?
Si4 C17 H17A 108.6 . . ?
Si4 C17 H17B 108.6 . . ?
N3 C17 Si4 114.49(13) . . ?
N3 C17 H17A 108.6 . . ?
N3 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
Si4 C18 H18A 109.5 . . ?
Si4 C18 H18B 109.5 . . ?
Si4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si4 C19 H19A 109.5 . . ?
Si4 C19 H19B 109.5 . . ?
Si4 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C16 111.82(14) . . ?
N4 C20 H20 108.5(14) . . ?
N4 C20 C21 102.25(14) . . ?
C16 C20 H20 110.6(14) . . ?
C16 C20 C21 110.95(15) . . ?
C21 C20 H20 112.4(14) . . ?
C20 C21 H21A 111.2 . . ?
C20 C21 H21B 111.2 . . ?
C20 C21 C22 102.70(15) . . ?
H21A C21 H21B 109.1 . . ?
C22 C21 H21A 111.2 . . ?
C22 C21 H21B 111.2 . . ?
C21 C22 H22A 111.0 . . ?
C21 C22 H22B 111.0 . . ?
H22A C22 H22B 109.0 . . ?
C23 C22 C21 103.91(15) . . ?
C23 C22 H22A 111.0 . . ?
C23 C22 H22B 111.0 . . ?
N4 C23 C22 103.87(14) . . ?
N4 C23 H23A 111.0 . . ?
N4 C23 H23B 111.0 . . ?
C22 C23 H23A 111.0 . . ?
C22 C23 H23B 111.0 . . ?
H23A C23 H23B 109.0 . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
S1 N2 C8 C4 -85.35(17) . . . . ?
S1 N2 C8 C9 157.54(13) . . . . ?
S1 N2 C11 C10 178.43(13) . . . . ?
Si1 O1 C4 N1 -4.6(2) . . . . ?
Si1 O1 C4 C8 179.65(12) . . . . ?
F2 Si2 C5 N1 -53.19(14) . . . . ?
O1 C4 C8 N2 -24.0(2) . . . . ?
O1 C4 C8 C9 89.12(19) . . . . ?
O2 S1 N2 C8 43.79(15) . . . . ?
O2 S1 N2 C11 -164.12(14) . . . . ?
O3 S1 N2 C8 173.23(13) . . . . ?
O3 S1 N2 C11 -34.68(16) . . . . ?
N1 C4 C8 N2 160.22(16) . . . . ?
N1 C4 C8 C9 -86.6(2) . . . . ?
N2 C8 C9 C10 23.16(18) . . . . ?
C3 N1 C4 O1 -1.6(2) . . . . ?
C3 N1 C4 C8 174.20(16) . . . . ?
C3 N1 C5 Si2 83.98(18) . . . . ?
C4 N1 C3 Si1 7.4(2) . . . . ?
C4 N1 C5 Si2 -99.63(18) . . . . ?
C4 C8 C9 C10 -94.83(17) . . . . ?
C5 N1 C3 Si1 -175.79(13) . . . . ?
C5 N1 C4 O1 -178.08(17) . . . . ?
C5 N1 C4 C8 -2.3(3) . . . . ?
C6 Si2 C5 N1 -171.86(13) . . . . ?
C7 Si2 C5 N1 62.48(15) . . . . ?
C8 N2 C11 C10 -27.51(19) . . . . ?
C8 C9 C10 C11 -40.34(18) . . . . ?
C9 C10 C11 N2 40.78(18) . . . . ?
C11 N2 C8 C4 119.84(16) . . . . ?
C11 N2 C8 C9 2.73(19) . . . . ?
C12 S1 N2 C8 -71.29(15) . . . . ?
C12 S1 N2 C11 80.80(16) . . . . ?
S2 N4 C20 C16 -74.30(18) . . . . ?
S2 N4 C20 C21 166.93(13) . . . . ?
S2 N4 C23 C22 -142.54(14) . . . . ?
Si3 O4 C16 N3 -1.0(2) . . . . ?
Si3 O4 C16 C20 -176.17(12) . . . . ?
F3 Si3 C15 N3 -178.09(15) . . . . ?
F4 Si4 C17 N3 74.10(14) . . . . ?
O4 Si3 C15 N3 -0.53(14) . . . . ?
O4 C16 C20 N4 -44.5(2) . . . . ?
O4 C16 C20 C21 69.0(2) . . . . ?
O5 S2 N4 C20 43.75(15) . . . . ?
O5 S2 N4 C23 -174.01(14) . . . . ?
O6 S2 N4 C20 173.10(13) . . . . ?
O6 S2 N4 C23 -44.66(16) . . . . ?
N3 C16 C20 N4 140.41(17) . . . . ?
N3 C16 C20 C21 -106.12(19) . . . . ?
N4 C20 C21 C22 -36.92(19) . . . . ?
C13 Si3 C15 N3 -79.50(18) . . . . ?
C14 Si3 C15 N3 82.05(18) . . . . ?
C15 N3 C16 O4 0.5(2) . . . . ?
C15 N3 C16 C20 175.64(16) . . . . ?
C15 N3 C17 Si4 -69.24(19) . . . . ?
C16 N3 C15 Si3 0.2(2) . . . . ?
C16 N3 C17 Si4 114.10(18) . . . . ?
C16 C20 C21 C22 -156.29(16) . . . . ?
C17 N3 C15 Si3 -176.90(13) . . . . ?
C17 N3 C16 O4 177.31(17) . . . . ?
C17 N3 C16 C20 -7.6(3) . . . . ?
C18 Si4 C17 N3 -167.87(13) . . . . ?
C19 Si4 C17 N3 -43.43(16) . . . . ?
C20 N4 C23 C22 2.4(2) . . . . ?
C20 C21 C22 C23 39.2(2) . . . . ?
C21 C22 C23 N4 -25.7(2) . . . . ?
C23 N4 C20 C16 140.55(16) . . . . ?
C23 N4 C20 C21 21.79(19) . . . . ?
C24 S2 N4 C20 -71.75(15) . . . . ?
C24 S2 N4 C23 70.49(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
