# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_exp_3663
_database_code_depnum_ccdc_archive 'CCDC 2378238'
loop_
_audit_author_name
_audit_author_address
'Zhengrui Zhou'
;Hunan normal university
China
;
_audit_update_record             
;
2024-08-18 deposited with the CCDC.	2025-04-01 downloaded from the CCDC.
;
_audit_creation_date             2024-04-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H12 F3 N Si'
_chemical_formula_sum            'C16 H12 F3 N Si'
_chemical_formula_weight         303.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C120 H50 Si1 N1 F3'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   11.1316(2)
_cell_length_b                   7.2514(2)
_cell_length_c                   18.4272(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1487.44(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2470
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.7710
_cell_measurement_theta_min      2.3650
_shelx_estimated_absorpt_T_max   0.854
_shelx_estimated_absorpt_T_min   0.640
_exptl_absorpt_coefficient_mu    1.636
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0113
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3197
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.544
_diffrn_reflns_theta_max         66.544
_diffrn_reflns_theta_min         4.641
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  17.00   1.00    2.00    --   34.48 -38.00  90.00   52
  2  ω     11.00  57.00   1.00    2.00    --   34.48 -99.00 150.00   46
  3  ω     60.00  85.00   1.00    2.00    --   34.48-125.00  60.00   25
  4  ω     49.00 109.00   1.00    8.00    --  105.88 -94.00  90.00   60
  5  ω    102.00 144.00   1.00    8.00    --  105.88 -15.00 120.00   42
  6  ω    102.00 173.00   1.00    8.00    --  105.88  45.00 -60.00   71
  7  ω     63.00  96.00   1.00    8.00    --  105.88 -94.00 -90.00   33
  8  ω     37.00 102.00   1.00    8.00    --  105.88 -94.00-180.00   65
  9  ω      2.00  33.00   1.00    2.00    --   34.48 -99.00 -90.00   31
 10  ω     34.00  60.00   1.00    8.00    --  105.88 -15.00 120.00   26
 11  ω     60.00  88.00   1.00    2.00    --   34.48  57.00-120.00   28
 12  ω     18.00  54.00   1.00    2.00    --   34.48  57.00-120.00   36
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1341362000
_diffrn_orient_matrix_UB_12      0.0335192000
_diffrn_orient_matrix_UB_13      0.0161737000
_diffrn_orient_matrix_UB_21      -0.0124417000
_diffrn_orient_matrix_UB_22      -0.1995520000
_diffrn_orient_matrix_UB_23      0.0276901000
_diffrn_orient_matrix_UB_31      0.0321356000
_diffrn_orient_matrix_UB_32      0.0643892000
_diffrn_orient_matrix_UB_33      0.0771904000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1338
_reflns_number_total             1422
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.232
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     134
_refine_ls_number_reflns         1422
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0401
_refine_ls_restrained_S_all      1.149
_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)+(0.0705P)²+0.4036P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1117
_refine_ls_wR_factor_ref         0.1132
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F4_$1-C00F = F2_$1-C00F = F3-C00F = F3_$1-C00F = F2-C00F = F4-C00F
 1.39 with sigma of 0.02
3. Rigid bond restraints
 F3, F3, F2, F4, F4, F2, C00F
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F2) \\sim
Ueq, Uanis(F4) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(C00F) \\sim Ueq: with
sigma of 0.01 and sigma for terminal atoms of 0.02
5. Others
 Fixed Sof: F4(0.5) F2(0.5) F3(0.5)
6.a Aromatic/amide H refined with riding coordinates:
 C006(H006), C008(H008), C00A(H00A), C00B(H00B), C00D(H00D), C00G(H00G)
6.b Idealised Me refined as rotating group:
 C00E(H00C,H00E,H00F)
;
_atom_sites_solution_hydrogens   geom
_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
Si01 Si 0.26204(5) 0.750000 0.58783(3) 0.0430(2) Uani 1 2 d S T P . .
C003 C 0.27484(18) 0.750000 0.48673(12) 0.0392(5) Uani 1 2 d S T P . .
C004 C 0.39693(18) 0.750000 0.46600(11) 0.0394(5) Uani 1 2 d S T P . .
C005 C 0.48300(19) 0.750000 0.52733(12) 0.0426(5) Uani 1 2 d S T P . .
C006 C 0.18691(18) 0.750000 0.43321(12) 0.0421(5) Uani 1 2 d S T P . .
H006 H 0.106142 0.750000 0.446106 0.051 Uiso 1 2 calc RS T P . .
C007 C 0.2196(2) 0.750000 0.36047(12) 0.0457(5) Uani 1 2 d S T P A .
C008 C 0.4281(2) 0.750000 0.39297(13) 0.0493(5) Uani 1 2 d S T P . .
H008 H 0.508640 0.750000 0.379518 0.059 Uiso 1 2 calc RS T P . .
C009 C 0.4309(2) 0.750000 0.59693(13) 0.0480(5) Uani 1 2 d S T P . .
C00A C 0.3402(2) 0.750000 0.34053(13) 0.0520(6) Uani 1 2 d S T P . .
H00A H 0.361322 0.750000 0.291705 0.062 Uiso 1 2 calc RS T P . .
C00B C 0.6073(2) 0.750000 0.51928(15) 0.0501(6) Uani 1 2 d S T P . .
H00B H 0.641587 0.750000 0.473241 0.060 Uiso 1 2 calc RS T P . .
C00C C 0.6796(2) 0.750000 0.58045(16) 0.0575(7) Uani 1 2 d S T P . .
C00D C 0.5058(3) 0.750000 0.65725(16) 0.0626(7) Uani 1 2 d S T P . .
H00D H 0.472534 0.750000 0.703559 0.075 Uiso 1 2 calc RS T P . .
C00E C 0.18869(17) 0.5409(3) 0.62455(11) 0.0651(5) Uani 1 1 d . . . . .
H00C H 0.108203 0.532669 0.606127 0.098 Uiso 1 1 calc GR . . . .
H00E H 0.186572 0.547766 0.676562 0.098 Uiso 1 1 calc GR . . . .
H00F H 0.233253 0.433724 0.610016 0.098 Uiso 1 1 calc GR . . . .
C00F C 0.1268(2) 0.750000 0.30301(14) 0.0691(8) Uani 1 2 d DS TU P . .
C00G C 0.6297(3) 0.750000 0.64904(17) 0.0668(8) Uani 1 2 d S T P . .
H00G H 0.679089 0.750000 0.689725 0.080 Uiso 1 2 calc RS T P . .
C00H C 0.8089(3) 0.750000 0.5710(2) 0.0726(8) Uani 1 2 d S T P . .
N00 N 0.9100(2) 0.750000 0.5619(2) 0.1032(11) Uani 1 2 d S T P . .
F4 F 0.1526(3) 0.8238(6) 0.24454(16) 0.1149(17) Uani 0.5 1 d D U . A -1
F2 F 0.1121(4) 0.9405(5) 0.2786(2) 0.1082(11) Uani 0.5 1 d D U . A -1
F3 F 0.01944(18) 0.7220(12) 0.32416(12) 0.102(2) Uani 0.5 1 d D U . A -1


_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
Si01 C003 1.868(2) . ?
Si01 C009 1.887(3) . ?
Si01 C00E 1.8504(19) 7_575 ?
Si01 C00E 1.8504(19) . ?
C003 C004 1.412(3) . ?
C003 C006 1.390(3) . ?
C004 C005 1.482(3) . ?
C004 C008 1.390(3) . ?
C005 C009 1.408(3) . ?
C005 C00B 1.392(3) . ?
C006 H006 0.9300 . ?
C006 C007 1.389(3) . ?
C007 C00A 1.392(3) . ?
C007 C00F 1.479(3) . ?
C008 H008 0.9300 . ?
C008 C00A 1.375(3) . ?
C009 C00D 1.389(3) . ?
C00A H00A 0.9300 . ?
C00B H00B 0.9300 . ?
C00B C00C 1.384(4) . ?
C00C C00G 1.381(4) . ?
C00C C00H 1.450(4) . ?
C00D H00D 0.9300 . ?
C00D C00G 1.388(4) . ?
C00E H00C 0.9600 . ?
C00E H00E 0.9600 . ?
C00E H00F 0.9600 . ?
C00F F4 1.237(4) 7_575 ?
C00F F4 1.237(4) . ?
C00F F2 1.462(3) . ?
C00F F2 1.462(3) 7_575 ?
C00F F3 1.273(4) . ?
C00F F3 1.273(3) 7_575 ?
C00G H00G 0.9300 . ?
C00H N00 1.138(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C003 Si01 C009 90.72(10) . . ?
C00E Si01 C003 113.47(7) . . ?
C00E Si01 C003 113.47(7) 7_575 . ?
C00E Si01 C009 114.02(7) 7_575 . ?
C00E Si01 C009 114.02(7) . . ?
C00E Si01 C00E 110.07(13) . 7_575 ?
C004 C003 Si01 110.08(16) . . ?
C006 C003 Si01 130.85(16) . . ?
C006 C003 C004 119.08(19) . . ?
C003 C004 C005 114.58(19) . . ?
C008 C004 C003 120.2(2) . . ?
C008 C004 C005 125.25(19) . . ?
C009 C005 C004 115.37(19) . . ?
C00B C005 C004 124.2(2) . . ?
C00B C005 C009 120.5(2) . . ?
C003 C006 H006 120.0 . . ?
C007 C006 C003 120.05(19) . . ?
C007 C006 H006 120.0 . . ?
C006 C007 C00A 120.5(2) . . ?
C006 C007 C00F 120.5(2) . . ?
C00A C007 C00F 119.0(2) . . ?
C004 C008 H008 119.9 . . ?
C00A C008 C004 120.2(2) . . ?
C00A C008 H008 119.9 . . ?
C005 C009 Si01 109.24(16) . . ?
C00D C009 Si01 132.0(2) . . ?
C00D C009 C005 118.8(2) . . ?
C007 C00A H00A 120.0 . . ?
C008 C00A C007 120.1(2) . . ?
C008 C00A H00A 120.0 . . ?
C005 C00B H00B 120.3 . . ?
C00C C00B C005 119.4(2) . . ?
C00C C00B H00B 120.3 . . ?
C00B C00C C00H 118.6(3) . . ?
C00G C00C C00B 120.8(2) . . ?
C00G C00C C00H 120.6(3) . . ?
C009 C00D H00D 119.7 . . ?
C00G C00D C009 120.6(3) . . ?
C00G C00D H00D 119.7 . . ?
Si01 C00E H00C 109.5 . . ?
Si01 C00E H00E 109.5 . . ?
Si01 C00E H00F 109.5 . . ?
H00C C00E H00E 109.5 . . ?
H00C C00E H00F 109.5 . . ?
H00E C00E H00F 109.5 . . ?
F4 C00F C007 117.5(3) 7_575 . ?
F4 C00F C007 117.5(3) . . ?
F4 C00F F4 51.3(4) 7_575 . ?
F4 C00F F2 49.4(2) 7_575 7_575 ?
F4 C00F F2 49.41(19) . . ?
F4 C00F F2 99.6(4) 7_575 . ?
F4 C00F F2 99.6(4) . 7_575 ?
F4 C00F F3 123.6(3) . . ?
F4 C00F F3 114.6(4) 7_575 . ?
F4 C00F F3 123.6(3) 7_575 7_575 ?
F4 C00F F3 114.6(4) . 7_575 ?
F2 C00F C007 107.33(17) 7_575 . ?
F2 C00F C007 107.33(17) . . ?
F2 C00F F2 141.8(4) 7_575 . ?
F3 C00F C007 115.9(2) 7_575 . ?
F3 C00F C007 115.9(2) . . ?
F3 C00F F2 98.0(4) . . ?
F3 C00F F2 98.0(4) 7_575 7_575 ?
F3 C00F F2 80.7(4) 7_575 . ?
F3 C00F F2 80.7(4) . 7_575 ?
F3 C00F F3 18.4(8) . 7_575 ?
C00C C00G C00D 120.0(2) . . ?
C00C C00G H00G 120.0 . . ?
C00D C00G H00G 120.0 . . ?
N00 C00H C00C 178.5(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.577
_oxdiff_exptl_absorpt_empirical_full_min 0.722
####################################################################### 
# 
# 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_exp_3980
_database_code_depnum_ccdc_archive 'CCDC 2386122'
loop_
_audit_author_name
_audit_author_address
'Zhou Zhengrui'
;Hunan Normal University
China
;
_audit_update_record             
;
2024-09-24 deposited with the CCDC.	2025-04-01 downloaded from the CCDC.
;
_audit_creation_date             2024-09-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C19 H25 N O2 Si2'
_chemical_formula_sum            'C19 H25 N O2 Si2'
_chemical_formula_weight         355.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C100 H100 O6 N6 Si6'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.7549(3)
_cell_length_b                   7.74300(10)
_cell_length_c                   21.0221(4)
_cell_angle_alpha                90
_cell_angle_beta                 106.561(2)
_cell_angle_gamma                90
_cell_volume                     1990.04(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6359
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      71.1500
_cell_measurement_theta_min      3.6070
_shelx_estimated_absorpt_T_max   0.728
_shelx_estimated_absorpt_T_min   0.630
_exptl_absorpt_coefficient_mu    1.698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65526
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            12375
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        66.567
_diffrn_reflns_theta_max         66.567
_diffrn_reflns_theta_min         3.615
_diffrn_ambient_temperature      300.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -32.00  25.00   1.00    3.00    --   34.73 -57.00 -60.00   57
  2  ω    -26.00  49.00   1.00    3.00    --   34.73 -38.00 -30.00   75
  3  ω     32.00  85.00   1.00    3.00    --   34.73-125.00 -90.00   53
  4  ω     49.00  76.00   1.00    3.00    --   34.73-125.00-180.00   27
  5  ω     38.00  64.00   1.00   12.00    --  105.25 -45.00-180.00   26
  6  ω     36.00 106.00   1.00   12.00    --  105.25 -94.00 -90.00   70
  7  ω     56.00 106.00   1.00   12.00    --  105.25-111.00-120.00   50
  8  ω     40.00 126.00   1.00   12.00    --  105.25 -30.00   0.00   86
  9  ω     82.00 107.00   1.00   12.00    --  105.25 -94.00  30.00   25
 10  ω     41.00 112.00   1.00   12.00    --  105.25-111.00  30.00   71
 11  ω     60.00  97.00   1.00    3.00    --   34.73-143.00  81.00   37
 12  ω     42.00 107.00   1.00   12.00    --  105.25 -94.00 120.00   65
 13  ω     38.00 108.00   1.00   12.00    --  105.25 -45.00  90.00   70
 14  ω    131.00 161.00   1.00   12.00    --  105.25  45.00  60.00   30
 15  ω    130.00 156.00   1.00   12.00    --  105.25  61.00 -30.00   26
 16  ω    101.00 161.00   1.00   12.00    --  105.25 111.00  60.00   60
 17  ω     98.00 172.00   1.00   12.00    --  105.25  61.00 150.00   74
 18  ω    100.00 168.00   1.00   12.00    --  105.25 111.00  90.00   68
 19  ω    100.00 126.00   1.00   12.00    --  105.25  61.00 -30.00   26
 20  ω     91.00 165.00   1.00   12.00    --  105.25  61.00  30.00   74
 21  ω     60.00 101.00   1.00   12.00    --  105.25 178.00 -60.00   41
 22  ω     37.00 102.00   1.00    3.00    --   34.73  57.00-150.00   65
 23  ω    -33.00  30.00   1.00    3.00    --   34.73 -57.00  60.00   63
 24  ω     39.00  96.00   1.00   12.00    --  105.25 -61.00   0.00   57
 25  ω     51.00  97.00   1.00    3.00    --   34.73  57.00 -90.00   46
 26  ω     17.00  81.00   1.00    3.00    --   34.73  38.00-180.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0705971000
_diffrn_orient_matrix_UB_12      0.1223531000
_diffrn_orient_matrix_UB_13      -0.0528748000
_diffrn_orient_matrix_UB_21      0.0739237000
_diffrn_orient_matrix_UB_22      0.1527736000
_diffrn_orient_matrix_UB_23      0.0317044000
_diffrn_orient_matrix_UB_31      0.0736300000
_diffrn_orient_matrix_UB_32      -0.0360232000
_diffrn_orient_matrix_UB_33      -0.0452191000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3048
_reflns_number_total             3493
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.186
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         3493
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.115
_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)+(0.0685P)²+0.2800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1065
_refine_ls_wR_factor_ref         0.1126
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-N2
 1.2 with sigma of 0.02
3. Rigid bond restraints
 C2, N2, C3AA, C17, O18, O4, N1, C0AA, C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C1, Si2, H1B, O1, H1A, H1C, C4AA, H4AB, H4AC, C1AA, H4AA, C4, H1AA, Si1, C3,
 H8A, C16, C20, C21, H16C, H8B, C5, H5, C9, H2C, C14, O4, N1, H21, C7, H9A, H12,
  C6, H9C, C11, C12, H2A, C17, C2AA, C10, H8C, H17A, H11, H0AA, H9B, C3AA, O18,
 C2, C0AA, H2AA, C8, N2, H0AB, H17C, C15, H2B, H16B, H19, H6, H14, H0AC, C13,
 H16A, C19, H17B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(O18) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C3AA) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(O4) \\sim Ueq,
Uanis(N1) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of
0.0025 and sigma for terminal atoms of 0.005
Uanis(O18) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
5. Others
 Sof(O4)=Sof(N1)=Sof(C0AA)=Sof(H0AA)=Sof(H0AB)=Sof(H0AC)=Sof(C15)=Sof(C16)=
 Sof(H16A)=Sof(H16B)=Sof(H16C)=Sof(C19)=Sof(H19)=Sof(C20)=Sof(C21)=Sof(H21)=1-
 FVAR(1)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(N2)=Sof(C3AA)=Sof(C12)=Sof(H12)=
 Sof(C13)=Sof(C14)=Sof(H14)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(O18)=
 FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C1AA(H1AA), C2AA(H2AA), C5(H5), C6(H6), C12(H12), C14(H14), C19(H19), C21(H21)
6.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4AA(H4AA,H4AB,H4AC), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C2(H2A,H2B,H2C), C17(H17A,H17B,H17C), C0AA(H0AA,H0AB,H0AC), C16(H16A,H16B,H16C)
;
_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
Si1 Si 0.32325(4) 0.37562(6) 0.25132(2) 0.04688(15) Uani 1 1 d . U . . .
Si2 Si 0.25073(4) 0.63451(6) 0.33154(2) 0.05129(16) Uani 1 1 d . U . . .
O1 O 0.26153(10) 0.55621(16) 0.26117(6) 0.0567(3) Uani 1 1 d . U . . .
C3 C 0.34036(14) 0.3292(2) 0.40971(8) 0.0476(4) Uani 1 1 d . U . . .
C4 C 0.44767(13) 0.3581(2) 0.32461(8) 0.0455(3) Uani 1 1 d . U . . .
C1 C 0.22877(17) 0.1906(3) 0.24630(10) 0.0653(5) Uani 1 1 d . U . . .
H1A H 0.214688 0.175062 0.288428 0.098 Uiso 1 1 calc GR U . . .
H1B H 0.261509 0.087715 0.235007 0.098 Uiso 1 1 calc GR U . . .
H1C H 0.161224 0.213212 0.212873 0.098 Uiso 1 1 calc GR U . . .
C4AA C 0.36078(18) 0.3922(3) 0.17259(9) 0.0647(5) Uani 1 1 d . U . . .
H4AA H 0.296949 0.420223 0.137032 0.097 Uiso 1 1 calc GR U . . .
H4AB H 0.390086 0.283886 0.163410 0.097 Uiso 1 1 calc GR U . . .
H4AC H 0.414726 0.481110 0.176547 0.097 Uiso 1 1 calc GR U . . .
C1AA C 0.55104(15) 0.3645(3) 0.31384(10) 0.0593(4) Uani 1 1 d . U . . .
H1AA H 0.555359 0.373568 0.270548 0.071 Uiso 1 1 calc R U . . .
C2AA C 0.64693(16) 0.3577(3) 0.36526(12) 0.0713(6) Uani 1 1 d . U . . .
H2AA H 0.714180 0.360191 0.356240 0.086 Uiso 1 1 calc R U . . .
C5 C 0.64259(16) 0.3475(3) 0.42906(12) 0.0733(6) Uani 1 1 d . U . . .
H5 H 0.706946 0.344952 0.463759 0.088 Uiso 1 1 calc R U . . .
C6 C 0.54243(15) 0.3407(3) 0.44237(10) 0.0616(5) Uani 1 1 d . U . . .
H6 H 0.540234 0.333310 0.486127 0.074 Uiso 1 1 calc R U . . .
C7 C 0.44460(13) 0.3449(2) 0.39113(8) 0.0468(4) Uani 1 1 d . U . . .
C8 C 0.3648(2) 0.7833(3) 0.36861(11) 0.0719(5) Uani 1 1 d . U . . .
H8A H 0.432924 0.722780 0.376237 0.108 Uiso 1 1 calc GR U . . .
H8B H 0.357651 0.826406 0.409993 0.108 Uiso 1 1 calc GR U . . .
H8C H 0.363035 0.878053 0.338887 0.108 Uiso 1 1 calc GR U . . .
C9 C 0.11874(19) 0.7517(3) 0.31424(13) 0.0824(7) Uani 1 1 d . U . . .
H9A H 0.119424 0.848096 0.285633 0.124 Uiso 1 1 calc GR U . . .
H9B H 0.108500 0.792574 0.355175 0.124 Uiso 1 1 calc GR U . . .
H9C H 0.060007 0.675174 0.292975 0.124 Uiso 1 1 calc GR U . . .
C10 C 0.25231(14) 0.4450(2) 0.38794(8) 0.0517(4) Uani 1 1 d . U . . .
C11 C 0.33198(17) 0.1924(2) 0.45150(9) 0.0573(4) Uani 1 1 d . U . . .
H11 H 0.3939(17) 0.109(3) 0.4669(10) 0.063(6) Uiso 1 1 d . U . . .
C2 C 0.0855(8) 0.2990(10) 0.5512(4) 0.070(2) Uani 0.544(6) 1 d D U P A 1
H2A H 0.015194 0.321295 0.557691 0.105 Uiso 0.544(6) 1 calc GR U P A 1
H2B H 0.132185 0.397152 0.565625 0.105 Uiso 0.544(6) 1 calc GR U P A 1
H2C H 0.117520 0.199316 0.576450 0.105 Uiso 0.544(6) 1 calc GR U P A 1
N2 N 0.0733(3) 0.2695(4) 0.48517(16) 0.0543(10) Uani 0.544(6) 1 d D U P A 1
C3AA C -0.0231(4) 0.1987(6) 0.4504(2) 0.0640(11) Uani 0.544(6) 1 d . U P A 1
C12 C 0.2515(6) 0.1731(12) 0.4785(4) 0.0507(14) Uani 0.544(6) 1 d . U P A 1
H12 H 0.252532 0.085673 0.509024 0.061 Uiso 0.544(6) 1 calc R U P A 1
C13 C 0.1657(4) 0.2874(7) 0.4598(2) 0.0476(10) Uani 0.544(6) 1 d . U P A 1
C14 C 0.1712(5) 0.4229(9) 0.4183(3) 0.0459(12) Uani 0.544(6) 1 d . U P A 1
H14 H 0.115859 0.505259 0.410226 0.055 Uiso 0.544(6) 1 calc R U P A 1
C17 C -0.0412(10) 0.1570(17) 0.3763(4) 0.089(2) Uani 0.544(6) 1 d . U P A 1
H17A H 0.008298 0.067378 0.371947 0.133 Uiso 0.544(6) 1 calc GR U P A 1
H17B H -0.028047 0.258741 0.353568 0.133 Uiso 0.544(6) 1 calc GR U P A 1
H17C H -0.115169 0.119065 0.357133 0.133 Uiso 0.544(6) 1 calc GR U P A 1
O18 O -0.1004(3) 0.1758(5) 0.4739(3) 0.0864(11) Uani 0.544(6) 1 d . U P A 1
O4 O -0.0840(3) 0.2124(6) 0.5078(2) 0.0719(11) Uani 0.456(6) 1 d . U P A 2
N1 N 0.0289(4) 0.2238(5) 0.4438(2) 0.0601(11) Uani 0.456(6) 1 d . U P A 2
C0AA C 0.0955(9) 0.3484(12) 0.5582(5) 0.0603(18) Uani 0.456(6) 1 d . U P A 2
H0AA H 0.073858 0.348475 0.598399 0.090 Uiso 0.456(6) 1 calc GR U P A 2
H0AB H 0.101563 0.465303 0.544455 0.090 Uiso 0.456(6) 1 calc GR U P A 2
H0AC H 0.164858 0.291574 0.565960 0.090 Uiso 0.456(6) 1 calc GR U P A 2
C15 C 0.0037(4) 0.2461(6) 0.5001(3) 0.0628(13) Uani 0.456(6) 1 d . U P A 2
C16 C -0.0482(11) 0.138(2) 0.3926(5) 0.084(3) Uani 0.456(6) 1 d . U P A 2
H16A H -0.072255 0.213040 0.354931 0.126 Uiso 0.456(6) 1 calc GR U P A 2
H16B H -0.109750 0.104863 0.407590 0.126 Uiso 0.456(6) 1 calc GR U P A 2
H16C H -0.015463 0.036368 0.380104 0.126 Uiso 0.456(6) 1 calc GR U P A 2
C19 C 0.1439(6) 0.4023(11) 0.3962(4) 0.0487(15) Uani 0.456(6) 1 d . U P A 2
H19 H 0.083293 0.470097 0.376102 0.058 Uiso 0.456(6) 1 calc R U P A 2
C20 C 0.1333(5) 0.2600(8) 0.4342(3) 0.0513(13) Uani 0.456(6) 1 d . U P A 2
C21 C 0.2216(7) 0.1515(14) 0.4592(4) 0.0526(17) Uani 0.456(6) 1 d . U P A 2
H21 H 0.212120 0.051065 0.481220 0.063 Uiso 0.456(6) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O1 1.6464(12) . ?
Si1 C4 1.8754(17) . ?
Si1 C1 1.856(2) . ?
Si1 C4AA 1.8538(18) . ?
Si2 O1 1.6405(12) . ?
Si2 C8 1.845(2) . ?
Si2 C9 1.855(2) . ?
Si2 C10 1.8831(17) . ?
C3 C7 1.494(2) . ?
C3 C10 1.408(2) . ?
C3 C11 1.400(2) . ?
C4 C1AA 1.401(2) . ?
C4 C7 1.414(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C4AA H4AA 0.9600 . ?
C4AA H4AB 0.9600 . ?
C4AA H4AC 0.9600 . ?
C1AA H1AA 0.9300 . ?
C1AA C2AA 1.383(3) . ?
C2AA H2AA 0.9300 . ?
C2AA C5 1.360(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(3) . ?
C6 H6 0.9300 . ?
C6 C7 1.397(2) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C14 1.372(7) . ?
C10 C19 1.479(9) . ?
C11 H11 1.00(2) . ?
C11 C12 1.316(9) . ?
C11 C21 1.497(10) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 N2 1.371(9) . ?
N2 C3AA 1.355(7) . ?
N2 C13 1.433(5) . ?
C3AA C17 1.542(10) . ?
C3AA O18 1.235(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.374(10) . ?
C13 C14 1.380(9) . ?
C14 H14 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
O4 C15 1.204(6) . ?
N1 C15 1.324(7) . ?
N1 C16 1.402(14) . ?
N1 C20 1.430(8) . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
C0AA C15 1.636(10) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.391(11) . ?
C20 C21 1.383(12) . ?
C21 H21 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Si1 C4 106.33(7) . . ?
O1 Si1 C1 109.68(9) . . ?
O1 Si1 C4AA 107.93(8) . . ?
C1 Si1 C4 111.99(8) . . ?
C4AA Si1 C4 111.42(9) . . ?
C4AA Si1 C1 109.36(9) . . ?
O1 Si2 C8 110.67(9) . . ?
O1 Si2 C9 107.99(10) . . ?
O1 Si2 C10 106.94(7) . . ?
C8 Si2 C9 109.84(12) . . ?
C8 Si2 C10 110.79(9) . . ?
C9 Si2 C10 110.54(9) . . ?
Si2 O1 Si1 126.39(7) . . ?
C10 C3 C7 123.38(15) . . ?
C11 C3 C7 117.30(15) . . ?
C11 C3 C10 119.31(15) . . ?
C1AA C4 Si1 118.66(13) . . ?
C1AA C4 C7 117.08(15) . . ?
C7 C4 Si1 124.22(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 C4AA H4AA 109.5 . . ?
Si1 C4AA H4AB 109.5 . . ?
Si1 C4AA H4AC 109.5 . . ?
H4AA C4AA H4AB 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
C4 C1AA H1AA 118.8 . . ?
C2AA C1AA C4 122.39(18) . . ?
C2AA C1AA H1AA 118.8 . . ?
C1AA C2AA H2AA 120.1 . . ?
C5 C2AA C1AA 119.82(18) . . ?
C5 C2AA H2AA 120.1 . . ?
C2AA C5 H5 120.0 . . ?
C2AA C5 C6 120.04(18) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.5 . . ?
C5 C6 C7 121.07(19) . . ?
C7 C6 H6 119.5 . . ?
C4 C7 C3 122.84(14) . . ?
C6 C7 C3 117.54(16) . . ?
C6 C7 C4 119.60(16) . . ?
Si2 C8 H8A 109.5 . . ?
Si2 C8 H8B 109.5 . . ?
Si2 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 . . ?
C3 C10 Si2 124.43(12) . . ?
C3 C10 C19 120.4(4) . . ?
C14 C10 Si2 121.0(3) . . ?
C14 C10 C3 114.0(3) . . ?
C19 C10 Si2 113.9(3) . . ?
C3 C11 H11 119.9(12) . . ?
C3 C11 C21 118.1(4) . . ?
C12 C11 C3 124.4(4) . . ?
C12 C11 H11 115.3(12) . . ?
C21 C11 H11 120.6(13) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C2 H2A 109.5 . . ?
N2 C2 H2B 109.5 . . ?
N2 C2 H2C 109.5 . . ?
C2 N2 C13 119.5(5) . . ?
C3AA N2 C2 116.0(5) . . ?
C3AA N2 C13 123.7(4) . . ?
N2 C3AA C17 118.8(6) . . ?
O18 C3AA N2 123.2(4) . . ?
O18 C3AA C17 117.9(6) . . ?
C11 C12 H12 121.4 . . ?
C11 C12 C13 117.3(7) . . ?
C13 C12 H12 121.4 . . ?
C12 C13 N2 120.2(5) . . ?
C12 C13 C14 119.4(6) . . ?
C14 C13 N2 120.3(5) . . ?
C10 C14 C13 124.7(5) . . ?
C10 C14 H14 117.6 . . ?
C13 C14 H14 117.6 . . ?
C3AA C17 H17A 109.5 . . ?
C3AA C17 H17B 109.5 . . ?
C3AA C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 N1 C16 116.9(7) . . ?
C15 N1 C20 125.0(5) . . ?
C16 N1 C20 117.5(6) . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C15 C0AA H0AA 109.5 . . ?
C15 C0AA H0AB 109.5 . . ?
C15 C0AA H0AC 109.5 . . ?
O4 C15 N1 124.3(5) . . ?
O4 C15 C0AA 120.0(6) . . ?
N1 C15 C0AA 115.3(6) . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C19 H19 120.3 . . ?
C20 C19 C10 119.4(6) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 N1 118.9(6) . . ?
C21 C20 N1 121.2(7) . . ?
C21 C20 C19 119.9(7) . . ?
C11 C21 H21 119.3 . . ?
C20 C21 C11 121.3(8) . . ?
C20 C21 H21 119.3 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.576
_oxdiff_exptl_absorpt_empirical_full_min 0.692
