# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_tx16249b_tw
_database_code_depnum_ccdc_archive 'CCDC 2379550'
loop_
_audit_author_name
_audit_author_address
'junfeng guo'
;Beijing University of Chemical Technology
China
;
_audit_update_record             
;
2024-08-24 deposited with the CCDC.	2024-10-22 downloaded from the CCDC.
;
_audit_creation_date             2024-08-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H8 N2'
_chemical_formula_sum            'C20 H8 N2'
_chemical_formula_weight         276.28
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     CHN
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'

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

_cell_length_a                   3.7881(2)
_cell_length_b                   9.2952(8)
_cell_length_c                   9.8821(11)
_cell_angle_alpha                115.051(9)
_cell_angle_beta                 96.654(7)
_cell_angle_gamma                92.729(6)
_cell_volume                     311.29(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1702
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      73.3110
_cell_measurement_theta_min      4.9520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             142
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0462
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            1227
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.342
_diffrn_reflns_theta_min         4.997
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00 119.00   0.50    0.68    --   46.69  56.00 -59.00  176
  2  ω    -25.00  63.00   0.50    0.68    --   46.69 -56.00 158.00  176
  3  ω    -61.00 -31.00   0.50    2.70    -- -104.50  56.00 -59.00   60
  4  ω   -174.00 -88.00   0.50    2.70    -- -104.50 -56.00 158.00  172
  5  ω     33.00  68.00   0.50    2.70    --  105.35 -56.00 158.00   70
  6  ω    -61.00  26.00   0.50    0.68    --  -46.69  56.00 -59.00  174
  7  ω    -23.00  29.00   0.50    0.68    --  -46.69  19.00 -60.00  104
  8  ω   -119.00 -31.00   0.50    0.68    --  -46.69 -56.00 158.00  176
  9  ω    -23.00  29.00   0.50    0.68    --  -46.69  19.00  90.00  104
 10  ω    -25.00  63.00   0.50    0.68    --   46.69 -57.00  30.00  176
 11  ω   -111.00 -34.00   0.50    2.70    -- -104.50 125.00 -60.00  154
 12  ω   -174.00 -87.00   0.50    2.70    -- -104.50 -15.00  90.00  174
 13  ω   -111.00 -34.00   0.50    2.70    -- -104.50 125.00 -90.00  154
 14  ω   -111.00 -34.00   0.50    2.70    -- -104.50 125.00-180.00  154
 15  ω   -111.00 -34.00   0.50    2.70    -- -104.50 125.00  60.00  154
 16  ω   -174.00 -90.00   0.50    2.70    -- -104.50 -45.00-120.00  168
 17  ω   -151.00 -74.00   0.50    2.70    -- -104.50-125.00  60.00  154
 18  ω   -137.00 -90.00   0.50    2.70    -- -104.50 -45.00 120.00   94
 19  ω   -146.00 -86.00   0.50    2.70    -- -104.50 -77.00  90.00  120
 20  ω     36.00 105.00   0.50    2.70    --  105.35-125.00  90.00  138
 21  ω     39.00  72.00   0.50    2.70    --  105.35 -61.00 -30.00   66
 22  ω     37.00  70.00   0.50    2.70    --  105.35 -61.00 -60.00   66
 23  ω     61.00  95.00   0.50    2.70    --  105.35 -94.00-120.00   68
 24  ω    147.00 173.00   0.50    2.70    --  105.35 125.00-150.00   52
 25  ω     70.00  97.00   0.50    2.70    --  105.35 -94.00 120.00   54
 26  ω     84.00 125.00   0.50    2.70    --  105.35 125.00-150.00   82
 27  ω     67.00  93.00   0.50    2.70    --  105.35 -77.00-120.00   52
 28  ω    134.00 178.00   0.50    2.70    --  105.35  56.00 -59.00   88
 29  ω    103.00 129.00   0.50    2.70    --  105.35  56.00 -59.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.3104646000
_diffrn_orient_matrix_UB_12      0.1346660000
_diffrn_orient_matrix_UB_13      0.0761612000
_diffrn_orient_matrix_UB_21      -0.2596116000
_diffrn_orient_matrix_UB_22      0.1149865000
_diffrn_orient_matrix_UB_23      0.0876518000
_diffrn_orient_matrix_UB_31      0.0762460000
_diffrn_orient_matrix_UB_32      -0.0500335000
_diffrn_orient_matrix_UB_33      0.1296672000
_diffrn_oxdiff_digest_frames     
;
01917bf2eec3ef11e5c781f10a269fc73103432284a
;
_diffrn_oxdiff_digest_hkl        
;
0129b7f491b0ff08c02b20c3c169bb99ce570d
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1010
_reflns_number_total             1227
_reflns_odcompleteness_completeness 99.04
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0546
_refine_ls_restrained_S_all      1.135
_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)+(0.0386P)²+0.3132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1461
_refine_ls_wR_factor_ref         0.1505
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.690(8)
 0.310(8)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C3(H3), C4(H4), C5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
N1 N 0.8923(6) 0.2367(3) 0.3812(3) 0.0307(6) Uani 1 1 d . . . . .
C8 C 0.5433(6) 0.5267(3) 0.8711(3) 0.0225(6) Uani 1 1 d . . . . .
C2 C 0.7079(6) 0.2726(3) 0.7454(3) 0.0220(6) Uani 1 1 d . . . . .
C6 C 0.5679(6) 0.3481(3) 1.0049(3) 0.0223(6) Uani 1 1 d . . . . .
C7 C 0.6026(6) 0.3827(3) 0.8809(3) 0.0218(5) Uani 1 1 d . . . . .
C9 C 0.6189(7) 0.5072(3) 0.7239(3) 0.0243(6) Uani 1 1 d . . . . .
H9 H 0.603993 0.585579 0.686113 0.029 Uiso 1 1 calc R . . . .
C3 C 0.7786(7) 0.1242(3) 0.7320(3) 0.0248(6) Uani 1 1 d . . . . .
H3 H 0.845610 0.047397 0.641540 0.030 Uiso 1 1 calc R . . . .
C4 C 0.7491(7) 0.0877(3) 0.8569(3) 0.0255(6) Uani 1 1 d . . . . .
H4 H 0.801349 -0.014438 0.848391 0.031 Uiso 1 1 calc R . . . .
C1 C 0.7156(7) 0.3565(3) 0.6487(3) 0.0236(6) Uani 1 1 d . . . . .
C10 C 0.8129(7) 0.2908(3) 0.5006(3) 0.0252(6) Uani 1 1 d . . . . .
C5 C 0.6489(7) 0.1936(3) 0.9883(3) 0.0249(6) Uani 1 1 d . . . . .
H5 H 0.633050 0.164365 1.068774 0.030 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C10 1.153(3) . ?
C8 C6 1.412(4) 2_667 ?
C8 C7 1.409(4) . ?
C8 C9 1.452(4) . ?
C2 C7 1.415(3) . ?
C2 C3 1.371(4) . ?
C2 C1 1.469(4) . ?
C6 C7 1.411(4) . ?
C6 C5 1.427(4) . ?
C9 H9 0.9500 . ?
C9 C1 1.370(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.426(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.366(4) . ?
C1 C10 1.429(4) . ?
C5 H5 0.9500 . ?

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
C6 C8 C9 134.4(2) 2_667 . ?
C7 C8 C6 118.6(2) . 2_667 ?
C7 C8 C9 106.9(2) . . ?
C7 C2 C1 105.5(2) . . ?
C3 C2 C7 119.1(2) . . ?
C3 C2 C1 135.4(2) . . ?
C8 C6 C5 129.2(2) 2_667 . ?
C7 C6 C8 114.5(2) . 2_667 ?
C7 C6 C5 116.3(2) . . ?
C8 C7 C2 109.9(2) . . ?
C8 C7 C6 126.9(2) . . ?
C6 C7 C2 123.2(2) . . ?
C8 C9 H9 125.8 . . ?
C1 C9 C8 108.4(2) . . ?
C1 C9 H9 125.8 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.5(2) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 118.6 . . ?
C5 C4 C3 122.8(2) . . ?
C5 C4 H4 118.6 . . ?
C9 C1 C2 109.2(2) . . ?
C9 C1 C10 125.9(2) . . ?
C10 C1 C2 125.0(2) . . ?
N1 C10 C1 179.4(3) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.1(2) . . ?
C4 C5 H5 119.9 . . ?

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
C8 C6 C7 C8 1.0(4) 2_667 . . . ?
C8 C6 C7 C2 -179.4(2) 2_667 . . . ?
C8 C6 C5 C4 179.2(3) 2_667 . . . ?
C8 C9 C1 C2 -0.3(3) . . . . ?
C8 C9 C1 C10 -179.6(2) . . . . ?
C2 C3 C4 C5 0.9(4) . . . . ?
C6 C8 C7 C2 179.4(2) 2_667 . . . ?
C6 C8 C7 C6 -1.0(4) 2_667 . . . ?
C6 C8 C9 C1 -179.5(3) 2_667 . . . ?
C7 C8 C9 C1 0.7(3) . . . . ?
C7 C2 C3 C4 -1.1(3) . . . . ?
C7 C2 C1 C9 -0.2(3) . . . . ?
C7 C2 C1 C10 179.2(2) . . . . ?
C7 C6 C5 C4 -0.8(4) . . . . ?
C9 C8 C7 C2 -0.8(3) . . . . ?
C9 C8 C7 C6 178.9(2) . . . . ?
C3 C2 C7 C8 -179.9(2) . . . . ?
C3 C2 C7 C6 0.4(4) . . . . ?
C3 C2 C1 C9 -179.5(3) . . . . ?
C3 C2 C1 C10 -0.2(4) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C1 C2 C7 C8 0.6(3) . . . . ?
C1 C2 C7 C6 -179.1(2) . . . . ?
C1 C2 C3 C4 178.2(3) . . . . ?
C5 C6 C7 C8 -179.0(2) . . . . ?
C5 C6 C7 C2 0.6(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 1.849
_oxdiff_exptl_absorpt_empirical_full_min 0.622
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.690(8)
2 0.310(8)

####################################################################### 
# 
# 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_tx15316_auto
_database_code_depnum_ccdc_archive 'CCDC 2379551'
loop_
_audit_author_name
_audit_author_address
'junfeng guo'
;Beijing University of Chemical Technology
China
;
_audit_update_record             
;
2024-08-24 deposited with the CCDC.	2024-10-22 downloaded from the CCDC.
;
_audit_creation_date             2024-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C12 H13 Si)'
_chemical_formula_sum            'C24 H26 Si2'
_chemical_formula_weight         370.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H26Si2
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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2014(4)
_cell_length_b                   10.3855(6)
_cell_length_c                   15.1423(6)
_cell_angle_alpha                108.813(5)
_cell_angle_beta                 99.184(4)
_cell_angle_gamma                91.579(5)
_cell_volume                     1054.46(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4251
_cell_measurement_temperature    169.99(10)
_cell_measurement_theta_max      76.1770
_cell_measurement_theta_min      3.0760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.539
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12963
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.133
_diffrn_reflns_theta_min         3.133
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      169.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -115.00 -41.00   0.50    0.34    --  -46.17 -43.00 141.00  148
  2  ω     -9.00  17.00   0.50    0.34    --  -46.17  43.00 -66.00   52
  3  ω     33.00 118.00   0.50    0.34    --   46.17  43.00 -66.00  170
  4  ω    -21.00  50.00   0.50    0.34    --   46.17 -43.00 141.00  142
  5  ω   -155.00 -95.00   0.50    1.36    -- -104.50 -43.00 141.00  120
  6  ω    102.00 178.00   0.50    1.36    --  108.85  43.00 -66.00  152
  7  ω    -23.00  32.00   0.50    0.34    --   46.17 -77.00 -90.00  110
  8  ω     53.00  93.00   0.50    0.34    --   46.17-125.00  60.00   80
  9  ω    -29.00  28.00   0.50    0.34    --   46.17 -19.00   0.00  114
 10  ω     37.00  66.00   0.50    0.34    --   46.17 -77.00 -90.00   58
 11  ω     77.00 120.00   0.50    0.34    --   46.17  38.00  30.00   86
 12  ω     33.00  65.00   0.50    0.34    --   46.17  38.00  30.00   64
 13  ω   -173.00-102.00   0.50    1.36    -- -104.50 -63.00-113.92  142
 14  ω   -111.00 -50.00   0.50    1.36    -- -104.50 125.00-150.00  122
 15  ω    -67.00 -41.00   0.50    1.36    -- -104.50  61.00 -30.00   52
 16  ω    -79.00 -52.00   0.50    1.36    -- -104.50 112.00 152.80   54
 17  ω    -67.00 -32.00   0.50    1.36    -- -104.50  61.00 -60.00   70
 18  ω   -107.00 -81.00   0.50    1.36    -- -104.50 112.00 152.80   52
 19  ω   -118.00 -85.00   0.50    1.36    -- -104.50 135.00 -52.17   66
 20  ω   -111.00 -47.00   0.50    1.36    -- -104.50 125.00   0.00  128
 21  ω    -66.00 -32.00   0.50    1.36    -- -104.50  61.00 150.00   68
 22  ω   -111.00 -44.00   0.50    1.36    -- -104.50 125.00  30.00  134
 23  ω    -67.00 -31.00   0.50    1.36    -- -104.50  61.00 120.00   72
 24  ω   -111.00 -49.00   0.50    1.36    -- -104.50 125.00-180.00  124
 25  ω     40.00  74.00   0.50    1.36    --  108.85-125.00  60.00   68
 26  ω     69.00 101.00   0.50    1.36    --  108.85-125.00   0.00   64
 27  ω     43.00  75.00   0.50    1.36    --  108.85 -61.00 -90.00   64
 28  ω     39.00  70.00   0.50    1.36    --  108.85 -61.00 -30.00   62
 29  ω     91.00 175.00   0.50    1.36    --  108.85  15.00  60.00  168
 30  ω     58.00 112.00   0.50    1.36    --  108.85-125.00  90.00  108
 31  ω     37.00  75.00   0.50    1.36    --  108.85 -61.00 -60.00   76
 32  ω    119.00 174.00   0.50    1.36    --  108.85  45.00 -30.00  110
 33  ω     39.00  65.00   0.50    1.36    --  108.85 -94.00-150.00   52
 34  ω     75.00 100.00   0.50    1.36    --  108.85 -94.00  60.00   50
 35  ω     46.00  94.00   0.50    1.36    --  108.85 -94.00 150.00   96
 36  ω     87.00 112.00   0.50    1.36    --  108.85-125.00 -90.00   50
 37  ω     62.00  88.00   0.50    1.36    --  108.85 -77.00  90.00   52
 38  ω     94.00 174.00   0.50    1.36    --  108.85  30.00-120.00  160
 39  ω    106.00 153.00   0.50    1.36    --  108.85   0.00-150.00   94
 40  ω     42.00  75.00   0.50    1.36    --  108.85   0.00-150.00   66
 41  ω     37.00 102.00   0.50    1.36    --  108.85 -94.00 -90.00  130
 42  ω     36.00 102.00   0.50    1.36    --  108.85 -94.00  90.00  132
 43  ω     36.00  75.00   0.50    1.36    --  108.85 -61.00 150.00   78
 44  ω     74.00 101.00   0.50    1.36    --  108.85-125.00  30.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0505097000
_diffrn_orient_matrix_UB_12      -0.1466239000
_diffrn_orient_matrix_UB_13      -0.0471763000
_diffrn_orient_matrix_UB_21      -0.2113654000
_diffrn_orient_matrix_UB_22      -0.0474338000
_diffrn_orient_matrix_UB_23      -0.0350723000
_diffrn_orient_matrix_UB_31      0.0086853000
_diffrn_orient_matrix_UB_32      0.0313997000
_diffrn_orient_matrix_UB_33      -0.0920606000
_diffrn_oxdiff_digest_frames     
;
01a16b3387daea8d5f55eb8b2933e8c06000036d539
;
_diffrn_oxdiff_digest_hkl        
;
0127dfaa2266527da4f77cbebd04fdbbfc7587
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3274
_reflns_number_total             4275
_reflns_odcompleteness_completeness 99.38
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         4275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0889
_refine_ls_R_factor_gt           0.0678
_refine_ls_restrained_S_all      1.047
_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)+(0.0990P)²+0.5530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1764
_refine_ls_wR_factor_ref         0.1933
_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.a Aromatic/amide H refined with riding coordinates:
 C00B(H00N), C00C(H00C), C00D(H00O), C00F(H00P), C00H(H00Q), C00I(H00I),
 C00J(H00J), C00K(H00K)
2.b Idealised Me refined as rotating group:
 C00L(H00A,H00B,H00D), C00M(H00E,H00F,H00G), C00N(H00R,H00S,H00T), C00O(H00H,
 H00L,H00M), C00P(H00U,H00V,H00W), C00Q(H00X,H00Y,H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.24971(12) 0.48376(8) 0.14955(6) 0.0319(2) Uani 1 1 d . . . . .
Si02 Si 1.11282(13) 0.94511(8) 0.80074(6) 0.0344(3) Uani 1 1 d . . . . .
C003 C 0.9155(4) 0.5806(3) 0.44358(19) 0.0231(5) Uani 1 1 d . . . . .
C004 C 1.0704(4) 0.5605(3) 0.59912(19) 0.0230(5) Uani 1 1 d . . . . .
C005 C 0.9857(4) 0.6328(3) 0.5411(2) 0.0246(6) Uani 1 1 d . . . . .
C006 C 0.4297(4) 0.5602(3) 0.4373(2) 0.0240(5) Uani 1 1 d . . . . .
C007 C 0.4706(4) 0.6450(3) 0.5325(2) 0.0241(6) Uani 1 1 d . . . . .
C008 C 0.4559(4) 0.4194(3) 0.4022(2) 0.0253(6) Uani 1 1 d . . . . .
C009 C 0.9849(4) 0.7722(3) 0.5977(2) 0.0268(6) Uani 1 1 d . . . . .
C00A C 0.3367(4) 0.4857(3) 0.2725(2) 0.0281(6) Uani 1 1 d . . . . .
C00B C 0.9102(4) 0.8607(3) 0.5532(2) 0.0284(6) Uani 1 1 d . . . . .
H00N H 0.908016 0.954630 0.588133 0.034 Uiso 1 1 calc R . . . .
C00C C 0.4328(4) 0.7852(3) 0.5498(2) 0.0284(6) Uani 1 1 d . . . . .
H00C H 0.457799 0.848218 0.612610 0.034 Uiso 1 1 calc R . . . .
C00D C 1.1235(4) 0.6591(3) 0.6943(2) 0.0280(6) Uani 1 1 d . . . . .
H00O H 1.183653 0.638151 0.747922 0.034 Uiso 1 1 calc R . . . .
C00E C 1.0743(4) 0.7871(3) 0.6957(2) 0.0293(6) Uani 1 1 d . . . . .
C00F C 0.8368(4) 0.8098(3) 0.4548(2) 0.0308(6) Uani 1 1 d . . . . .
H00P H 0.784697 0.871830 0.425118 0.037 Uiso 1 1 calc R . . . .
C00G C 0.3572(4) 0.6041(3) 0.3604(2) 0.0278(6) Uani 1 1 d . . . . .
C00H C 0.8370(4) 0.6761(3) 0.4001(2) 0.0280(6) Uani 1 1 d . . . . .
H00Q H 0.785903 0.646721 0.334257 0.034 Uiso 1 1 calc R . . . .
C00I C 0.3966(4) 0.3776(3) 0.2997(2) 0.0276(6) Uani 1 1 d . . . . .
H00I H 0.399108 0.287657 0.257331 0.033 Uiso 1 1 calc R . . . .
C00J C 0.3607(4) 0.8278(3) 0.4756(2) 0.0318(6) Uani 1 1 d . . . . .
H00J H 0.335760 0.920838 0.488623 0.038 Uiso 1 1 calc R . . . .
C00K C 0.3217(4) 0.7397(3) 0.3806(2) 0.0302(6) Uani 1 1 d . . . . .
H00K H 0.271654 0.773208 0.331044 0.036 Uiso 1 1 calc R . . . .
C00L C 0.2559(6) 0.3082(4) 0.0650(3) 0.0522(9) Uani 1 1 d . . . . .
H00A H 0.386299 0.282927 0.068881 0.078 Uiso 1 1 calc GR . . . .
H00B H 0.206412 0.306002 0.000341 0.078 Uiso 1 1 calc GR . . . .
H00D H 0.178077 0.243323 0.081427 0.078 Uiso 1 1 calc GR . . . .
C00M C 0.0030(5) 0.5371(4) 0.1402(3) 0.0484(9) Uani 1 1 d . . . . .
H00E H -0.082314 0.467100 0.146922 0.073 Uiso 1 1 calc GR . . . .
H00F H -0.036368 0.548220 0.078225 0.073 Uiso 1 1 calc GR . . . .
H00G H -0.001264 0.623953 0.190471 0.073 Uiso 1 1 calc GR . . . .
C00N C 0.8805(6) 1.0137(4) 0.8221(3) 0.0511(9) Uani 1 1 d . . . . .
H00R H 0.815724 1.029770 0.765095 0.077 Uiso 1 1 calc GR . . . .
H00S H 0.901583 1.099754 0.875353 0.077 Uiso 1 1 calc GR . . . .
H00T H 0.802607 0.947438 0.837160 0.077 Uiso 1 1 calc GR . . . .
C00O C 0.4039(6) 0.6061(4) 0.1200(3) 0.0524(9) Uani 1 1 d . . . . .
H00H H 0.404857 0.697909 0.165725 0.079 Uiso 1 1 calc GR . . . .
H00L H 0.354893 0.607012 0.055973 0.079 Uiso 1 1 calc GR . . . .
H00M H 0.532689 0.577667 0.122728 0.079 Uiso 1 1 calc GR . . . .
C00P C 1.2334(7) 0.9052(4) 0.9064(3) 0.0575(10) Uani 1 1 d . . . . .
H00U H 1.156085 0.834264 0.916982 0.086 Uiso 1 1 calc GR . . . .
H00V H 1.250519 0.987779 0.962381 0.086 Uiso 1 1 calc GR . . . .
H00W H 1.356892 0.872703 0.895374 0.086 Uiso 1 1 calc GR . . . .
C00Q C 1.2630(7) 1.0776(4) 0.7791(3) 0.0623(12) Uani 1 1 d . . . . .
H00X H 1.383834 1.042071 0.765695 0.093 Uiso 1 1 calc GR . . . .
H00Y H 1.285661 1.159624 0.835486 0.093 Uiso 1 1 calc GR . . . .
H H 1.198203 1.100467 0.724794 0.093 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
Si01 C00A 1.861(3) . ?
Si01 C00L 1.866(4) . ?
Si01 C00M 1.873(4) . ?
Si01 C00O 1.870(3) . ?
Si02 C00E 1.857(3) . ?
Si02 C00N 1.871(4) . ?
Si02 C00P 1.868(4) . ?
Si02 C00Q 1.868(4) . ?
C003 C004 1.412(3) 2_766 ?
C003 C005 1.400(4) . ?
C003 C00H 1.439(4) . ?
C004 C005 1.409(4) . ?
C004 C00D 1.456(4) . ?
C005 C009 1.425(4) . ?
C006 C007 1.404(4) . ?
C006 C008 1.415(4) . ?
C006 C00G 1.413(4) . ?
C007 C008 1.409(4) 2_666 ?
C007 C00C 1.436(3) . ?
C008 C00I 1.457(4) . ?
C009 C00B 1.378(4) . ?
C009 C00E 1.477(4) . ?
C00A C00G 1.476(4) . ?
C00A C00I 1.372(4) . ?
C00B C00F 1.416(4) . ?
C00C C00J 1.370(4) . ?
C00D C00E 1.380(4) . ?
C00F C00H 1.369(4) . ?
C00G C00K 1.381(4) . ?
C00J C00K 1.412(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
C00A Si01 C00L 109.22(15) . . ?
C00A Si01 C00M 109.52(14) . . ?
C00A Si01 C00O 109.83(16) . . ?
C00L Si01 C00M 110.3(2) . . ?
C00L Si01 C00O 109.24(19) . . ?
C00O Si01 C00M 108.70(18) . . ?
C00E Si02 C00N 109.56(16) . . ?
C00E Si02 C00P 109.27(16) . . ?
C00E Si02 C00Q 109.96(15) . . ?
C00P Si02 C00N 110.2(2) . . ?
C00Q Si02 C00N 108.4(2) . . ?
C00Q Si02 C00P 109.4(2) . . ?
C004 C003 C00H 128.4(3) 2_766 . ?
C005 C003 C004 115.1(2) . 2_766 ?
C005 C003 C00H 116.4(2) . . ?
C003 C004 C00D 135.6(2) 2_766 . ?
C005 C004 C003 117.8(2) . 2_766 ?
C005 C004 C00D 106.6(2) . . ?
C003 C005 C004 127.0(2) . . ?
C003 C005 C009 124.1(2) . . ?
C004 C005 C009 108.8(2) . . ?
C007 C006 C008 126.4(2) . . ?
C007 C006 C00G 124.6(2) . . ?
C00G C006 C008 109.0(2) . . ?
C006 C007 C008 115.4(2) . 2_666 ?
C006 C007 C00C 115.7(2) . . ?
C008 C007 C00C 128.9(3) 2_666 . ?
C006 C008 C00I 106.0(2) . . ?
C007 C008 C006 118.2(3) 2_666 . ?
C007 C008 C00I 135.8(2) 2_666 . ?
C005 C009 C00E 107.8(2) . . ?
C00B C009 C005 117.7(3) . . ?
C00B C009 C00E 134.5(3) . . ?
C00G C00A Si01 127.0(2) . . ?
C00I C00A Si01 126.9(2) . . ?
C00I C00A C00G 106.1(2) . . ?
C009 C00B C00F 119.2(2) . . ?
C00J C00C C007 119.8(3) . . ?
C00E C00D C004 110.6(3) . . ?
C009 C00E Si02 127.5(2) . . ?
C00D C00E Si02 126.4(2) . . ?
C00D C00E C009 106.2(2) . . ?
C00H C00F C00B 123.5(3) . . ?
C006 C00G C00A 108.0(2) . . ?
C00K C00G C006 117.7(3) . . ?
C00K C00G C00A 134.3(3) . . ?
C00F C00H C003 119.2(3) . . ?
C00A C00I C008 110.9(2) . . ?
C00C C00J C00K 122.9(3) . . ?
C00G C00K C00J 119.2(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 2.390
_oxdiff_exptl_absorpt_empirical_full_min 0.555
