# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2189586'
loop_
_audit_author_name
_audit_author_address
'Nan Zheng'
;State Key Laboratory of Luminescent Materials and Devices, South China University of Technology
China
;
_audit_update_record             
;
2022-07-12 deposited with the CCDC.	2022-09-06 downloaded from the CCDC.
;
_audit_creation_date             2020-12-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        TPNS-H
_chemical_formula_moiety         'C36 H26 Si'
_chemical_formula_sum            'C36 H26 Si'
_chemical_formula_weight         486.66
_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 0.0181 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                   9.1491(3)
_cell_length_b                   11.6424(4)
_cell_length_c                   13.5780(4)
_cell_angle_alpha                72.151(3)
_cell_angle_beta                 88.835(2)
_cell_angle_gamma                72.364(3)
_cell_volume                     1307.78(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7804
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.3240
_cell_measurement_theta_min      3.4690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.952
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_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       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            12119
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.431
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -12.00  18.00   0.50    0.50    --    0.00  53.00 179.00   60
  2  ω     23.00  62.00   0.50    0.50    --    0.00  53.00 179.00   78
  3  ω    -42.00  -9.00   0.50    0.50    --    5.00 -53.00  35.00   66
  4  ω     18.00  43.00   0.50    0.50    --    5.00  53.00 179.00   50
  5  ω   -187.00 -89.00   0.50    0.50    --  -98.80 -53.00  35.00  196
  6  ω    -89.00 -46.00   0.50    0.50    --  -98.80  53.00 179.00   86
  7  ω    -13.00  81.00   0.50    0.50    --    0.00  72.00-120.00  188
  8  ω    -62.00 -37.00   0.50    0.50    --    0.00 -53.00  35.00   50
  9  ω    -89.00  12.00   0.50    0.50    --    0.00 -19.00 -90.00  202
 10  ω    -70.00 -10.00   0.50    0.50    --  -98.80  57.00   0.00  120
 11  ω    -77.00  -9.00   0.50    0.50    --  -98.80  72.00-120.00  136
 12  ω   -188.00 -97.00   0.50    0.50    --  -98.80 -57.00  60.00  182
 13  ω   -113.00 -21.00   0.50    0.50    --  -98.80  72.00  90.00  184
 14  ω   -186.00 -87.00   0.50    0.50    --  -98.80 -19.00 120.00  198
 15  ω    -73.00 -48.00   0.50    0.50    --  -98.80  72.00  30.00   50
 16  ω   -113.00 -46.00   0.50    0.50    --  -98.80  72.00-180.00  134
 17  ω   -113.00 -76.00   0.50    0.50    --  -98.80  72.00 -90.00   74
 18  ω    -77.00 -52.00   0.50    0.50    --  -98.80  57.00  90.00   50
 19  ω    -43.00 -16.00   0.50    0.50    --  -98.80  57.00  90.00   54
 20  ω    -94.00 -65.00   0.50    0.50    --  -98.80  72.00-150.00   58
 21  ω   -100.00 -75.00   0.50    0.50    --  -98.80  72.00 120.00   50
 22  ω   -111.00 -14.00   0.50    0.50    --  -98.80  72.00   0.00  194
 23  ω    -99.00 -69.00   0.50    0.50    --  -98.80  72.00 -60.00   60
 24  ω   -110.00 -84.00   0.50    0.50    --  -98.80  72.00  30.00   52
 25  ω   -105.00 -15.00   0.50    0.50    --  -98.80  19.00   0.00  180
 26  ω   -111.00 -86.00   0.50    0.50    --  -98.80  72.00 -30.00   50
 27  ω    -92.00 -66.00   0.50    0.50    --  -98.80  72.00  60.00   52
 28  ω    -98.00 -73.00   0.50    0.50    --  -98.80  57.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0607010000
_diffrn_orient_matrix_UB_12      0.1272793000
_diffrn_orient_matrix_UB_13      0.0226848000
_diffrn_orient_matrix_UB_21      -0.1443885000
_diffrn_orient_matrix_UB_22      0.0378124000
_diffrn_orient_matrix_UB_23      -0.0737702000
_diffrn_orient_matrix_UB_31      -0.0829865000
_diffrn_orient_matrix_UB_32      -0.0614499000
_diffrn_orient_matrix_UB_33      0.0913388000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4253
_reflns_number_total             4594
_reflns_odcompleteness_completeness 98.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.253
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.052
_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     334
_refine_ls_number_reflns         4594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0369
_refine_ls_R_factor_gt           0.0346
_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)+(0.0463P)²+0.4903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0932
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00B(H00B), C00C(H00C), C00D(H00D), C00E(H00E), C00F(H00F), C00G(H00G),
 C00H(H00H), C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T),
 C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C011(H011)
;
_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 0.37539(4) 0.38086(3) 0.26944(3) 0.01757(11) Uani 1 1 d . . . . .
C002 C 0.24785(14) 0.52491(12) 0.16785(10) 0.0196(3) Uani 1 1 d . . . . .
C003 C 0.30704(14) 0.15036(12) 0.33170(10) 0.0189(3) Uani 1 1 d . . . . .
C004 C 0.29872(15) 0.03128(12) 0.31362(10) 0.0206(3) Uani 1 1 d . . . . .
C005 C 0.36568(14) 0.22816(12) 0.25771(10) 0.0192(3) Uani 1 1 d . . . . .
C006 C 0.24479(14) 0.28279(12) 0.45881(10) 0.0195(3) Uani 1 1 d . . . . .
C007 C 0.57997(14) 0.38074(12) 0.26438(10) 0.0207(3) Uani 1 1 d . . . . .
C008 C 0.24479(14) 0.17400(12) 0.42828(10) 0.0196(3) Uani 1 1 d . . . . .
C009 C 0.43401(15) 0.19000(12) 0.16702(11) 0.0220(3) Uani 1 1 d . . . . .
C00A C 0.30679(14) 0.37897(12) 0.39919(10) 0.0201(3) Uani 1 1 d . . . . .
C00B C 0.30990(16) 0.47600(13) 0.43736(11) 0.0258(3) Uani 1 1 d . . . . .
H00B H 0.353729 0.536564 0.399254 0.031 Uiso 1 1 calc R U . . .
C00C C 0.18352(15) 0.03865(13) 0.24467(10) 0.0227(3) Uani 1 1 d . . . . .
H00C H 0.109737 0.116442 0.212673 0.027 Uiso 1 1 calc R U . . .
C00D C 0.18284(15) 0.08651(13) 0.49309(11) 0.0246(3) Uani 1 1 d . . . . .
H00D H 0.184257 0.015250 0.475163 0.030 Uiso 1 1 calc R U . . .
C00E C 0.11158(15) 0.60003(13) 0.19434(11) 0.0243(3) Uani 1 1 d . . . . .
H00E H 0.083774 0.576726 0.262134 0.029 Uiso 1 1 calc R U . . .
C00F C 0.35701(18) 0.24309(13) 0.06819(11) 0.0288(3) Uani 1 1 d . . . . .
H00F H 0.260452 0.303770 0.057539 0.035 Uiso 1 1 calc R U . . .
C00G C 0.28406(17) 0.56306(13) 0.06481(11) 0.0267(3) Uani 1 1 d . . . . .
H00G H 0.372521 0.514014 0.044464 0.032 Uiso 1 1 calc R U . . .
C00H C 0.62747(16) 0.48140(13) 0.20375(11) 0.0249(3) Uani 1 1 d . . . . .
H00H H 0.554575 0.555094 0.162926 0.030 Uiso 1 1 calc R U . . .
C00I C 0.18196(15) 0.29438(13) 0.55363(11) 0.0246(3) Uani 1 1 d . . . . .
C00J C 0.69317(16) 0.27262(13) 0.32607(12) 0.0286(3) Uani 1 1 d . . . . .
H00J H 0.664350 0.204440 0.367712 0.034 Uiso 1 1 calc R U . . .
C00K C 0.17752(17) -0.06924(14) 0.22305(11) 0.0282(3) Uani 1 1 d . . . . .
H00K H 0.099801 -0.063388 0.176927 0.034 Uiso 1 1 calc R U . . .
C00L C 0.11787(17) 0.10096(14) 0.58491(11) 0.0304(3) Uani 1 1 d . . . . .
H00L H 0.075460 0.040793 0.625561 0.036 Uiso 1 1 calc R U . . .
C00M C 0.78231(17) 0.47323(14) 0.20344(12) 0.0296(3) Uani 1 1 d . . . . .
H00M H 0.812227 0.540788 0.161789 0.036 Uiso 1 1 calc R U . . .
C00N C 0.01719(17) 0.70852(14) 0.12151(12) 0.0315(3) Uani 1 1 d . . . . .
H00N H -0.073277 0.756542 0.140627 0.038 Uiso 1 1 calc R U . . .
C00O C 0.11682(17) 0.20252(15) 0.61444(11) 0.0299(3) Uani 1 1 d . . . . .
H00O H 0.073002 0.211853 0.675056 0.036 Uiso 1 1 calc R U . . .
C00P C 0.89199(16) 0.36501(15) 0.26482(12) 0.0315(3) Uani 1 1 d . . . . .
H00P H 0.995456 0.359788 0.264511 0.038 Uiso 1 1 calc R U . . .
C00Q C 0.40687(18) -0.08621(14) 0.36176(13) 0.0338(4) Uani 1 1 d . . . . .
H00Q H 0.483697 -0.092806 0.408896 0.041 Uiso 1 1 calc R U . . .
C00R C 0.18568(17) 0.39738(14) 0.58704(12) 0.0290(3) Uani 1 1 d . . . . .
H00R H 0.143541 0.404581 0.648617 0.035 Uiso 1 1 calc R U . . .
C00S C 0.84743(17) 0.26493(14) 0.32645(13) 0.0341(4) Uani 1 1 d . . . . .
H00S H 0.920765 0.192308 0.368261 0.041 Uiso 1 1 calc R U . . .
C00T C 0.24967(17) 0.48631(14) 0.53095(12) 0.0298(3) Uani 1 1 d . . . . .
H00T H 0.253214 0.552572 0.554485 0.036 Uiso 1 1 calc R U . . .
C00U C 0.58007(17) 0.10132(14) 0.17983(13) 0.0325(3) Uani 1 1 d . . . . .
H00U H 0.633550 0.065240 0.245035 0.039 Uiso 1 1 calc R U . . .
C00V C 0.05732(19) 0.74520(14) 0.02091(12) 0.0358(4) Uani 1 1 d . . . . .
H00V H -0.005141 0.818593 -0.027598 0.043 Uiso 1 1 calc R U . . .
C00W C 0.19116(19) 0.67230(15) -0.00777(12) 0.0347(4) Uani 1 1 d . . . . .
H00W H 0.218516 0.696699 -0.075600 0.042 Uiso 1 1 calc R U . . .
C00X C 0.4238(2) 0.20579(15) -0.01450(12) 0.0371(4) Uani 1 1 d . . . . .
H00X H 0.370406 0.240378 -0.079720 0.044 Uiso 1 1 calc R U . . .
C00Y C 0.28705(19) -0.18518(14) 0.27010(13) 0.0352(4) Uani 1 1 d . . . . .
H00Y H 0.284167 -0.257120 0.254857 0.042 Uiso 1 1 calc R U . . .
C00Z C 0.6465(2) 0.06633(16) 0.09626(15) 0.0426(4) Uani 1 1 d . . . . .
H00Z H 0.744304 0.007601 0.105778 0.051 Uiso 1 1 calc R U . . .
C010 C 0.4008(2) -0.19374(14) 0.33983(15) 0.0423(4) Uani 1 1 d . . . . .
H010 H 0.473661 -0.271881 0.372267 0.051 Uiso 1 1 calc R U . . .
C011 C 0.5681(2) 0.11825(16) -0.00093(14) 0.0418(4) Uani 1 1 d . . . . .
H011 H 0.612402 0.094269 -0.056721 0.050 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si01 C002 1.8810(13) . ?
Si01 C005 1.8611(13) . ?
Si01 C007 1.8711(13) . ?
Si01 C00A 1.8542(14) . ?
C002 C00E 1.4009(18) . ?
C002 C00G 1.398(2) . ?
C003 C004 1.5038(17) . ?
C003 C005 1.3536(19) . ?
C003 C008 1.4885(18) . ?
C004 C00C 1.3896(19) . ?
C004 C00Q 1.3912(19) . ?
C005 C009 1.4968(18) . ?
C006 C008 1.4485(18) . ?
C006 C00A 1.4288(18) . ?
C006 C00I 1.4267(19) . ?
C007 C00H 1.3938(19) . ?
C007 C00J 1.3991(19) . ?
C008 C00D 1.3832(19) . ?
C009 C00F 1.395(2) . ?
C009 C00U 1.395(2) . ?
C00A C00B 1.3872(19) . ?
C00B H00B 0.9300 . ?
C00B C00T 1.399(2) . ?
C00C H00C 0.9300 . ?
C00C C00K 1.3913(19) . ?
C00D H00D 0.9300 . ?
C00D C00L 1.405(2) . ?
C00E H00E 0.9300 . ?
C00E C00N 1.388(2) . ?
C00F H00F 0.9300 . ?
C00F C00X 1.390(2) . ?
C00G H00G 0.9300 . ?
C00G C00W 1.386(2) . ?
C00H H00H 0.9300 . ?
C00H C00M 1.391(2) . ?
C00I C00O 1.416(2) . ?
C00I C00R 1.416(2) . ?
C00J H00J 0.9300 . ?
C00J C00S 1.387(2) . ?
C00K H00K 0.9300 . ?
C00K C00Y 1.383(2) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.357(2) . ?
C00M H00M 0.9300 . ?
C00M C00P 1.383(2) . ?
C00N H00N 0.9300 . ?
C00N C00V 1.378(2) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00P C00S 1.379(2) . ?
C00Q H00Q 0.9300 . ?
C00Q C010 1.389(2) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.364(2) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00U H00U 0.9300 . ?
C00U C00Z 1.388(2) . ?
C00V H00V 0.9300 . ?
C00V C00W 1.387(2) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C011 1.376(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.382(2) . ?
C00Z H00Z 0.9300 . ?
C00Z C011 1.381(3) . ?
C010 H010 0.9300 . ?
C011 H011 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
C005 Si01 C002 113.55(6) . . ?
C005 Si01 C007 108.92(6) . . ?
C007 Si01 C002 110.38(6) . . ?
C00A Si01 C002 109.34(6) . . ?
C00A Si01 C005 103.53(6) . . ?
C00A Si01 C007 110.94(6) . . ?
C00E C002 Si01 120.17(10) . . ?
C00G C002 Si01 122.59(10) . . ?
C00G C002 C00E 117.23(12) . . ?
C005 C003 C004 117.46(12) . . ?
C005 C003 C008 125.85(12) . . ?
C008 C003 C004 116.66(11) . . ?
C00C C004 C003 119.52(11) . . ?
C00C C004 C00Q 118.86(12) . . ?
C00Q C004 C003 121.58(12) . . ?
C003 C005 Si01 121.28(10) . . ?
C003 C005 C009 120.82(11) . . ?
C009 C005 Si01 117.79(9) . . ?
C00A C006 C008 123.20(12) . . ?
C00I C006 C008 118.82(12) . . ?
C00I C006 C00A 117.98(12) . . ?
C00H C007 Si01 124.47(10) . . ?
C00H C007 C00J 117.62(12) . . ?
C00J C007 Si01 117.90(10) . . ?
C006 C008 C003 124.24(11) . . ?
C00D C008 C003 117.93(12) . . ?
C00D C008 C006 117.83(12) . . ?
C00F C009 C005 121.78(12) . . ?
C00F C009 C00U 118.34(13) . . ?
C00U C009 C005 119.86(13) . . ?
C006 C00A Si01 121.46(10) . . ?
C00B C00A Si01 119.24(10) . . ?
C00B C00A C006 119.25(12) . . ?
C00A C00B H00B 118.7 . . ?
C00A C00B C00T 122.57(13) . . ?
C00T C00B H00B 118.7 . . ?
C004 C00C H00C 119.7 . . ?
C004 C00C C00K 120.62(13) . . ?
C00K C00C H00C 119.7 . . ?
C008 C00D H00D 118.7 . . ?
C008 C00D C00L 122.65(13) . . ?
C00L C00D H00D 118.7 . . ?
C002 C00E H00E 119.3 . . ?
C00N C00E C002 121.38(13) . . ?
C00N C00E H00E 119.3 . . ?
C009 C00F H00F 119.8 . . ?
C00X C00F C009 120.37(14) . . ?
C00X C00F H00F 119.8 . . ?
C002 C00G H00G 119.2 . . ?
C00W C00G C002 121.53(14) . . ?
C00W C00G H00G 119.2 . . ?
C007 C00H H00H 119.5 . . ?
C00M C00H C007 120.94(13) . . ?
C00M C00H H00H 119.5 . . ?
C00O C00I C006 120.00(13) . . ?
C00R C00I C006 119.89(13) . . ?
C00R C00I C00O 120.11(13) . . ?
C007 C00J H00J 119.3 . . ?
C00S C00J C007 121.42(14) . . ?
C00S C00J H00J 119.3 . . ?
C00C C00K H00K 120.0 . . ?
C00Y C00K C00C 120.03(13) . . ?
C00Y C00K H00K 120.0 . . ?
C00D C00L H00L 119.9 . . ?
C00O C00L C00D 120.17(13) . . ?
C00O C00L H00L 119.9 . . ?
C00H C00M H00M 119.9 . . ?
C00P C00M C00H 120.27(14) . . ?
C00P C00M H00M 119.9 . . ?
C00E C00N H00N 119.9 . . ?
C00V C00N C00E 120.12(14) . . ?
C00V C00N H00N 119.9 . . ?
C00I C00O H00O 119.8 . . ?
C00L C00O C00I 120.48(13) . . ?
C00L C00O H00O 119.8 . . ?
C00M C00P H00P 120.1 . . ?
C00S C00P C00M 119.78(13) . . ?
C00S C00P H00P 120.1 . . ?
C004 C00Q H00Q 119.8 . . ?
C010 C00Q C004 120.39(14) . . ?
C010 C00Q H00Q 119.8 . . ?
C00I C00R H00R 119.3 . . ?
C00T C00R C00I 121.48(13) . . ?
C00T C00R H00R 119.3 . . ?
C00J C00S H00S 120.0 . . ?
C00P C00S C00J 119.96(14) . . ?
C00P C00S H00S 120.0 . . ?
C00B C00T H00T 120.6 . . ?
C00R C00T C00B 118.78(13) . . ?
C00R C00T H00T 120.6 . . ?
C009 C00U H00U 119.6 . . ?
C00Z C00U C009 120.71(15) . . ?
C00Z C00U H00U 119.6 . . ?
C00N C00V H00V 120.1 . . ?
C00N C00V C00W 119.80(14) . . ?
C00W C00V H00V 120.1 . . ?
C00G C00W C00V 119.92(14) . . ?
C00G C00W H00W 120.0 . . ?
C00V C00W H00W 120.0 . . ?
C00F C00X H00X 119.6 . . ?
C011 C00X C00F 120.75(16) . . ?
C011 C00X H00X 119.6 . . ?
C00K C00Y H00Y 120.1 . . ?
C010 C00Y C00K 119.75(13) . . ?
C010 C00Y H00Y 120.1 . . ?
C00U C00Z H00Z 119.8 . . ?
C011 C00Z C00U 120.37(15) . . ?
C011 C00Z H00Z 119.8 . . ?
C00Q C010 H010 119.8 . . ?
C00Y C010 C00Q 120.34(14) . . ?
C00Y C010 H010 119.8 . . ?
C00X C011 C00Z 119.44(15) . . ?
C00X C011 H011 120.3 . . ?
C00Z C011 H011 120.3 . . ?

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
Si01 C002 C00E C00N 178.44(11) . . . . ?
Si01 C002 C00G C00W -177.51(11) . . . . ?
Si01 C005 C009 C00F -78.44(14) . . . . ?
Si01 C005 C009 C00U 99.99(13) . . . . ?
Si01 C007 C00H C00M -179.24(11) . . . . ?
Si01 C007 C00J C00S 179.80(12) . . . . ?
Si01 C00A C00B C00T 175.15(11) . . . . ?
C002 Si01 C005 C003 -114.03(11) . . . . ?
C002 Si01 C005 C009 69.77(11) . . . . ?
C002 Si01 C007 C00H 8.06(13) . . . . ?
C002 Si01 C007 C00J -172.34(10) . . . . ?
C002 Si01 C00A C006 113.83(10) . . . . ?
C002 Si01 C00A C00B -63.49(12) . . . . ?
C002 C00E C00N C00V -0.6(2) . . . . ?
C002 C00G C00W C00V -1.2(2) . . . . ?
C003 C004 C00C C00K 177.07(12) . . . . ?
C003 C004 C00Q C010 -176.88(15) . . . . ?
C003 C005 C009 C00F 105.34(15) . . . . ?
C003 C005 C009 C00U -76.23(17) . . . . ?
C003 C008 C00D C00L -178.53(12) . . . . ?
C004 C003 C005 Si01 177.85(9) . . . . ?
C004 C003 C005 C009 -6.06(18) . . . . ?
C004 C003 C008 C006 179.30(11) . . . . ?
C004 C003 C008 C00D -0.74(17) . . . . ?
C004 C00C C00K C00Y -0.2(2) . . . . ?
C004 C00Q C010 C00Y -0.1(3) . . . . ?
C005 Si01 C002 C00E 105.88(11) . . . . ?
C005 Si01 C002 C00G -75.14(12) . . . . ?
C005 Si01 C007 C00H 133.37(11) . . . . ?
C005 Si01 C007 C00J -47.03(12) . . . . ?
C005 Si01 C00A C006 -7.49(12) . . . . ?
C005 Si01 C00A C00B 175.19(10) . . . . ?
C005 C003 C004 C00C -76.87(16) . . . . ?
C005 C003 C004 C00Q 100.98(16) . . . . ?
C005 C003 C008 C006 -2.9(2) . . . . ?
C005 C003 C008 C00D 177.09(12) . . . . ?
C005 C009 C00F C00X 179.85(13) . . . . ?
C005 C009 C00U C00Z -178.89(13) . . . . ?
C006 C008 C00D C00L 1.44(19) . . . . ?
C006 C00A C00B C00T -2.2(2) . . . . ?
C006 C00I C00O C00L 2.1(2) . . . . ?
C006 C00I C00R C00T -0.6(2) . . . . ?
C007 Si01 C002 C00E -131.49(10) . . . . ?
C007 Si01 C002 C00G 47.50(12) . . . . ?
C007 Si01 C005 C003 122.53(11) . . . . ?
C007 Si01 C005 C009 -53.67(11) . . . . ?
C007 Si01 C00A C006 -124.19(10) . . . . ?
C007 Si01 C00A C00B 58.49(12) . . . . ?
C007 C00H C00M C00P -0.9(2) . . . . ?
C007 C00J C00S C00P -0.3(2) . . . . ?
C008 C003 C004 C00C 101.15(14) . . . . ?
C008 C003 C004 C00Q -81.00(16) . . . . ?
C008 C003 C005 Si01 0.04(18) . . . . ?
C008 C003 C005 C009 176.13(11) . . . . ?
C008 C006 C00A Si01 6.37(17) . . . . ?
C008 C006 C00A C00B -176.31(12) . . . . ?
C008 C006 C00I C00O -1.93(19) . . . . ?
C008 C006 C00I C00R 177.71(12) . . . . ?
C008 C00D C00L C00O -1.4(2) . . . . ?
C009 C00F C00X C011 -1.5(2) . . . . ?
C009 C00U C00Z C011 -0.5(2) . . . . ?
C00A Si01 C002 C00E -9.17(12) . . . . ?
C00A Si01 C002 C00G 169.82(11) . . . . ?
C00A Si01 C005 C003 4.42(12) . . . . ?
C00A Si01 C005 C009 -171.78(9) . . . . ?
C00A Si01 C007 C00H -113.31(12) . . . . ?
C00A Si01 C007 C00J 66.30(12) . . . . ?
C00A C006 C008 C003 -0.71(19) . . . . ?
C00A C006 C008 C00D 179.33(11) . . . . ?
C00A C006 C00I C00O 178.91(12) . . . . ?
C00A C006 C00I C00R -1.45(19) . . . . ?
C00A C00B C00T C00R 0.1(2) . . . . ?
C00C C004 C00Q C010 1.0(2) . . . . ?
C00C C00K C00Y C010 1.1(2) . . . . ?
C00D C00L C00O C00I -0.4(2) . . . . ?
C00E C002 C00G C00W 1.5(2) . . . . ?
C00E C00N C00V C00W 1.0(2) . . . . ?
C00F C009 C00U C00Z -0.4(2) . . . . ?
C00F C00X C011 C00Z 0.5(2) . . . . ?
C00G C002 C00E C00N -0.6(2) . . . . ?
C00H C007 C00J C00S -0.6(2) . . . . ?
C00H C00M C00P C00S 0.0(2) . . . . ?
C00I C006 C008 C003 -179.82(11) . . . . ?
C00I C006 C008 C00D 0.21(18) . . . . ?
C00I C006 C00A Si01 -174.51(9) . . . . ?
C00I C006 C00A C00B 2.81(18) . . . . ?
C00I C00R C00T C00B 1.3(2) . . . . ?
C00J C007 C00H C00M 1.2(2) . . . . ?
C00K C00Y C010 C00Q -0.9(3) . . . . ?
C00M C00P C00S C00J 0.5(2) . . . . ?
C00N C00V C00W C00G -0.1(2) . . . . ?
C00O C00I C00R C00T 179.02(14) . . . . ?
C00Q C004 C00C C00K -0.8(2) . . . . ?
C00R C00I C00O C00L -177.57(14) . . . . ?
C00U C009 C00F C00X 1.4(2) . . . . ?
C00U C00Z C011 C00X 0.5(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 1.739
_oxdiff_exptl_absorpt_empirical_full_min 0.392
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/ethanol'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 2189587'
loop_
_audit_author_name
_audit_author_address
'Nan Zheng'
;State Key Laboratory of Luminescent Materials and Devices, South China University of Technology
China
;
_audit_update_record             
;
2022-07-12 deposited with the CCDC.	2022-09-06 downloaded from the CCDC.
;
_audit_creation_date             2020-12-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        TPNS-F
_chemical_formula_moiety         'C36 H24 F2 Si'
_chemical_formula_sum            'C36 H24 F2 Si'
_chemical_formula_weight         522.64
_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 0.0181 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'
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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.5574(4)
_cell_length_b                   9.33100(10)
_cell_length_c                   20.8827(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.5890(10)
_cell_angle_gamma                90
_cell_volume                     5278.29(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9567
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      73.8190
_cell_measurement_theta_min      4.2290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2176
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14034
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.074
_diffrn_reflns_theta_max         67.074
_diffrn_reflns_theta_min         3.263
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     18.00  43.00   0.50    0.50    --    5.00   5.00 -57.00   50
  2  ω    -57.00 -32.00   0.50    0.50    --    5.00  -5.00 125.00   50
  3  ω    -62.00 -20.00   0.50    0.50    --  -98.80   5.00 -57.00   84
  4  ω    -84.00 -24.00   0.50    0.50    --    0.00 -72.00  60.00  120
  5  ω    -13.00  88.00   0.50    0.50    --    0.00  72.00 150.00  202
  6  ω    -34.00   7.00   0.50    0.50    --    0.00 -38.00 -60.00   82
  7  ω   -113.00  -9.00   0.50    0.50    --  -98.80  19.00 150.00  208
  8  ω   -106.00 -54.00   0.50    0.50    --  -98.80  72.00  60.00  104
  9  ω   -107.00 -82.00   0.50    0.50    --  -98.80  72.00  30.00   50
 10  ω   -107.00 -10.00   0.50    0.50    --  -98.80  19.00-120.00  194
 11  ω    -52.00 -11.00   0.50    0.50    --  -98.80  72.00-120.00   82
 12  ω   -112.00 -55.00   0.50    0.50    --  -98.80  72.00  90.00  114
 13  ω    -43.00  -9.00   0.50    0.50    --  -98.80  72.00  90.00   68
 14  ω   -112.00 -57.00   0.50    0.50    --  -98.80  72.00 150.00  110
 15  ω    -89.00 -63.00   0.50    0.50    --  -98.80  72.00-120.00   52
 16  ω   -106.00 -27.00   0.50    0.50    --  -98.80  38.00-150.00  158
 17  ω    -89.00 -56.00   0.50    0.50    --  -98.80  72.00 120.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0451920000
_diffrn_orient_matrix_UB_12      0.0092192000
_diffrn_orient_matrix_UB_13      -0.0554056000
_diffrn_orient_matrix_UB_21      -0.0342589000
_diffrn_orient_matrix_UB_22      0.0055893000
_diffrn_orient_matrix_UB_23      0.0505433000
_diffrn_orient_matrix_UB_31      0.0037734000
_diffrn_orient_matrix_UB_32      0.1649052000
_diffrn_orient_matrix_UB_33      0.0013927000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4384
_reflns_number_total             4664
_reflns_odcompleteness_completeness 98.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4664
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0334
_refine_ls_restrained_S_all      1.066
_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)+(0.0460P)²+3.8290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0901
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00D(H00D), C00E(H00E), C00F(H00F), C00H(H00H), C00I(H00I),
 C00K(H00K), C00L(H00L), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013)
;
_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 0.61066(2) 0.44459(4) 0.44192(2) 0.02397(11) Uani 1 1 d . . . . .
F002 F 0.83370(3) 0.23811(10) 0.24245(4) 0.0400(2) Uani 1 1 d . . . . .
F003 F 0.54958(4) 0.07080(11) 0.17928(5) 0.0554(3) Uani 1 1 d . . . . .
C004 C 0.73639(4) 0.36233(14) 0.36000(6) 0.0227(3) Uani 1 1 d . . . . .
C005 C 0.70275(5) 0.41407(13) 0.40441(6) 0.0227(3) Uani 1 1 d . . . . .
C006 C 0.63011(5) 0.31325(14) 0.32698(6) 0.0248(3) Uani 1 1 d . . . . .
C007 C 0.73038(5) 0.62952(14) 0.56598(6) 0.0254(3) Uani 1 1 d . . . . .
C008 C 0.72777(5) 0.48671(13) 0.46546(6) 0.0227(3) Uani 1 1 d . . . . .
C009 C 0.76079(5) 0.23151(14) 0.37002(6) 0.0261(3) Uani 1 1 d . . . . .
H009 H 0.755417 0.172474 0.403909 0.031 Uiso 1 1 calc R U . . .
C00A C 0.65343(5) 0.39636(14) 0.38590(6) 0.0242(3) Uani 1 1 d . . . . .
C00B C 0.70213(5) 0.55383(13) 0.51215(6) 0.0228(3) Uani 1 1 d . . . . .
C00C C 0.64971(5) 0.55006(14) 0.50698(6) 0.0248(3) Uani 1 1 d . . . . .
C00D C 0.78270(5) 0.63373(14) 0.57438(6) 0.0286(3) Uani 1 1 d . . . . .
H00D H 0.800858 0.683039 0.609489 0.034 Uiso 1 1 calc R U . . .
C00E C 0.77884(5) 0.49474(15) 0.47717(6) 0.0263(3) Uani 1 1 d . . . . .
H00E H 0.795779 0.450939 0.447845 0.032 Uiso 1 1 calc R U . . .
C00F C 0.61138(5) 0.22455(16) 0.53607(7) 0.0311(3) Uani 1 1 d . . . . .
H00F H 0.632869 0.284882 0.563172 0.037 Uiso 1 1 calc R U . . .
C00G C 0.59048(5) 0.27133(14) 0.47361(7) 0.0268(3) Uani 1 1 d . . . . .
C00H C 0.70605(5) 0.70032(15) 0.61094(6) 0.0303(3) Uani 1 1 d . . . . .
H00H H 0.724671 0.748981 0.645907 0.036 Uiso 1 1 calc R U . . .
C00I C 0.80629(5) 0.56606(15) 0.53135(7) 0.0297(3) Uani 1 1 d . . . . .
H00I H 0.840592 0.566839 0.537687 0.036 Uiso 1 1 calc R U . . .
C00J C 0.55681(5) 0.55439(15) 0.40189(6) 0.0275(3) Uani 1 1 d . . . . .
C00K C 0.74421(5) 0.44796(14) 0.30846(6) 0.0267(3) Uani 1 1 d . . . . .
H00K H 0.727227 0.534150 0.300536 0.032 Uiso 1 1 calc R U . . .
C00L C 0.63700(5) 0.16533(15) 0.32406(7) 0.0299(3) Uani 1 1 d . . . . .
H00L H 0.659897 0.120852 0.356190 0.036 Uiso 1 1 calc R U . . .
C00M C 0.80090(5) 0.27851(15) 0.28103(6) 0.0284(3) Uani 1 1 d . . . . .
C00N C 0.79309(5) 0.18799(15) 0.33000(6) 0.0282(3) Uani 1 1 d . . . . .
H00N H 0.809020 0.099859 0.336206 0.034 Uiso 1 1 calc R U . . .
C00O C 0.59568(5) 0.37680(16) 0.27777(6) 0.0314(3) Uani 1 1 d . . . . .
H00O H 0.590738 0.475342 0.278425 0.038 Uiso 1 1 calc R U . . .
C00P C 0.55836(5) 0.17735(16) 0.43428(7) 0.0327(3) Uani 1 1 d . . . . .
H00P H 0.543884 0.205227 0.392355 0.039 Uiso 1 1 calc R U . . .
C00Q C 0.77691(5) 0.40730(15) 0.26856(6) 0.0300(3) Uani 1 1 d . . . . .
H00Q H 0.782406 0.465465 0.234442 0.036 Uiso 1 1 calc R U . . .
C00R C 0.62799(5) 0.62313(15) 0.55198(7) 0.0301(3) Uani 1 1 d . . . . .
H00R H 0.593783 0.622063 0.547517 0.036 Uiso 1 1 calc R U . . .
C00S C 0.61045(5) 0.08340(16) 0.27432(7) 0.0343(3) Uani 1 1 d . . . . .
H00S H 0.615440 -0.014982 0.272574 0.041 Uiso 1 1 calc R U . . .
C00T C 0.57665(5) 0.15095(17) 0.22775(7) 0.0358(3) Uani 1 1 d . . . . .
C00U C 0.65588(6) 0.69881(15) 0.60416(7) 0.0328(3) Uani 1 1 d . . . . .
H00U H 0.640368 0.747281 0.633702 0.039 Uiso 1 1 calc R U . . .
C00V C 0.56456(5) 0.67719(16) 0.36678(7) 0.0334(3) Uani 1 1 d . . . . .
H00V H 0.596611 0.703117 0.363560 0.040 Uiso 1 1 calc R U . . .
C00W C 0.60096(6) 0.09056(17) 0.55877(8) 0.0386(3) Uani 1 1 d . . . . .
H00W H 0.615303 0.061823 0.600621 0.046 Uiso 1 1 calc R U . . .
C00X C 0.50822(5) 0.52089(16) 0.40673(7) 0.0333(3) Uani 1 1 d . . . . .
H00X H 0.501964 0.440924 0.430533 0.040 Uiso 1 1 calc R U . . .
C00Y C 0.52551(6) 0.76096(17) 0.33671(8) 0.0394(4) Uani 1 1 d . . . . .
H00Y H 0.531430 0.841830 0.313272 0.047 Uiso 1 1 calc R U . . .
C00Z C 0.56870(6) 0.29570(17) 0.22793(7) 0.0376(3) Uani 1 1 d . . . . .
H00Z H 0.545736 0.338697 0.195399 0.045 Uiso 1 1 calc R U . . .
C010 C 0.56924(6) 0.00016(17) 0.51904(9) 0.0415(4) Uani 1 1 d . . . . .
H010 H 0.562220 -0.089983 0.534012 0.050 Uiso 1 1 calc R U . . .
C011 C 0.47777(6) 0.72445(18) 0.34150(8) 0.0418(4) Uani 1 1 d . . . . .
H011 H 0.451485 0.780341 0.321087 0.050 Uiso 1 1 calc R U . . .
C012 C 0.54784(6) 0.04335(17) 0.45691(8) 0.0394(4) Uani 1 1 d . . . . .
H012 H 0.526315 -0.017682 0.430240 0.047 Uiso 1 1 calc R U . . .
C013 C 0.46912(6) 0.60517(18) 0.37655(8) 0.0414(4) Uani 1 1 d . . . . .
H013 H 0.436965 0.580973 0.380024 0.050 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si01 C00A 1.8619(13) . ?
Si01 C00C 1.8535(13) . ?
Si01 C00G 1.8699(14) . ?
Si01 C00J 1.8694(14) . ?
F002 C00M 1.3697(15) . ?
F003 C00T 1.3649(16) . ?
C004 C005 1.5061(17) . ?
C004 C009 1.3908(18) . ?
C004 C00K 1.3887(18) . ?
C005 C008 1.4956(17) . ?
C005 C00A 1.3531(18) . ?
C006 C00A 1.4959(17) . ?
C006 C00L 1.396(2) . ?
C006 C00O 1.3963(19) . ?
C007 C00B 1.4307(18) . ?
C007 C00D 1.4205(19) . ?
C007 C00H 1.4138(19) . ?
C008 C00B 1.4475(18) . ?
C008 C00E 1.3855(18) . ?
C009 H009 0.9300 . ?
C009 C00N 1.3888(19) . ?
C00B C00C 1.4292(18) . ?
C00C C00R 1.3831(19) . ?
C00D H00D 0.9300 . ?
C00D C00I 1.358(2) . ?
C00E H00E 0.9300 . ?
C00E C00I 1.4075(19) . ?
C00F H00F 0.9300 . ?
C00F C00G 1.395(2) . ?
C00F C00W 1.386(2) . ?
C00G C00P 1.3999(19) . ?
C00H H00H 0.9300 . ?
C00H C00U 1.364(2) . ?
C00I H00I 0.9300 . ?
C00J C00V 1.398(2) . ?
C00J C00X 1.3968(19) . ?
C00K H00K 0.9300 . ?
C00K C00Q 1.3878(19) . ?
C00L H00L 0.9300 . ?
C00L C00S 1.386(2) . ?
C00M C00N 1.373(2) . ?
C00M C00Q 1.373(2) . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00Z 1.387(2) . ?
C00P H00P 0.9300 . ?
C00P C012 1.386(2) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C00U 1.403(2) . ?
C00S H00S 0.9300 . ?
C00S C00T 1.370(2) . ?
C00T C00Z 1.368(2) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C00Y 1.384(2) . ?
C00W H00W 0.9300 . ?
C00W C010 1.377(2) . ?
C00X H00X 0.9300 . ?
C00X C013 1.388(2) . ?
C00Y H00Y 0.9300 . ?
C00Y C011 1.380(2) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C012 1.383(2) . ?
C011 H011 0.9300 . ?
C011 C013 1.377(2) . ?
C012 H012 0.9300 . ?
C013 H013 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
C00A Si01 C00G 106.10(6) . . ?
C00A Si01 C00J 113.18(6) . . ?
C00C Si01 C00A 103.87(6) . . ?
C00C Si01 C00G 111.71(6) . . ?
C00C Si01 C00J 110.06(6) . . ?
C00J Si01 C00G 111.64(6) . . ?
C009 C004 C005 121.61(11) . . ?
C00K C004 C005 119.57(11) . . ?
C00K C004 C009 118.81(12) . . ?
C008 C005 C004 115.51(10) . . ?
C00A C005 C004 118.98(11) . . ?
C00A C005 C008 125.48(11) . . ?
C00L C006 C00A 120.47(12) . . ?
C00L C006 C00O 117.86(12) . . ?
C00O C006 C00A 121.08(12) . . ?
C00D C007 C00B 120.27(12) . . ?
C00H C007 C00B 119.77(12) . . ?
C00H C007 C00D 119.97(12) . . ?
C00B C008 C005 124.38(11) . . ?
C00E C008 C005 117.98(11) . . ?
C00E C008 C00B 117.61(12) . . ?
C004 C009 H009 119.6 . . ?
C00N C009 C004 120.78(12) . . ?
C00N C009 H009 119.6 . . ?
C005 C00A Si01 120.63(10) . . ?
C005 C00A C006 123.75(11) . . ?
C006 C00A Si01 114.59(9) . . ?
C007 C00B C008 118.71(11) . . ?
C00C C00B C007 117.90(11) . . ?
C00C C00B C008 123.38(11) . . ?
C00B C00C Si01 120.73(9) . . ?
C00R C00C Si01 119.63(10) . . ?
C00R C00C C00B 119.62(12) . . ?
C007 C00D H00D 119.9 . . ?
C00I C00D C007 120.27(12) . . ?
C00I C00D H00D 119.9 . . ?
C008 C00E H00E 118.5 . . ?
C008 C00E C00I 123.09(12) . . ?
C00I C00E H00E 118.5 . . ?
C00G C00F H00F 119.1 . . ?
C00W C00F H00F 119.1 . . ?
C00W C00F C00G 121.75(14) . . ?
C00F C00G Si01 120.19(10) . . ?
C00F C00G C00P 117.41(13) . . ?
C00P C00G Si01 122.07(11) . . ?
C007 C00H H00H 119.3 . . ?
C00U C00H C007 121.44(12) . . ?
C00U C00H H00H 119.3 . . ?
C00D C00I C00E 119.99(12) . . ?
C00D C00I H00I 120.0 . . ?
C00E C00I H00I 120.0 . . ?
C00V C00J Si01 119.90(10) . . ?
C00X C00J Si01 122.54(11) . . ?
C00X C00J C00V 117.54(13) . . ?
C004 C00K H00K 119.4 . . ?
C00Q C00K C004 121.23(13) . . ?
C00Q C00K H00K 119.4 . . ?
C006 C00L H00L 119.3 . . ?
C00S C00L C006 121.39(13) . . ?
C00S C00L H00L 119.3 . . ?
F002 C00M C00N 118.64(12) . . ?
F002 C00M C00Q 118.43(12) . . ?
C00Q C00M C00N 122.92(12) . . ?
C009 C00N H00N 120.9 . . ?
C00M C00N C009 118.27(13) . . ?
C00M C00N H00N 120.9 . . ?
C006 C00O H00O 119.4 . . ?
C00Z C00O C006 121.23(13) . . ?
C00Z C00O H00O 119.4 . . ?
C00G C00P H00P 119.5 . . ?
C012 C00P C00G 120.95(14) . . ?
C012 C00P H00P 119.5 . . ?
C00K C00Q H00Q 121.0 . . ?
C00M C00Q C00K 117.94(12) . . ?
C00M C00Q H00Q 121.0 . . ?
C00C C00R H00R 118.9 . . ?
C00C C00R C00U 122.13(13) . . ?
C00U C00R H00R 118.9 . . ?
C00L C00S H00S 120.8 . . ?
C00T C00S C00L 118.35(14) . . ?
C00T C00S H00S 120.8 . . ?
F003 C00T C00S 118.81(14) . . ?
F003 C00T C00Z 118.48(14) . . ?
C00Z C00T C00S 122.71(13) . . ?
C00H C00U C00R 119.09(13) . . ?
C00H C00U H00U 120.5 . . ?
C00R C00U H00U 120.5 . . ?
C00J C00V H00V 119.3 . . ?
C00Y C00V C00J 121.33(14) . . ?
C00Y C00V H00V 119.3 . . ?
C00F C00W H00W 120.2 . . ?
C010 C00W C00F 119.66(15) . . ?
C010 C00W H00W 120.2 . . ?
C00J C00X H00X 119.5 . . ?
C013 C00X C00J 120.99(14) . . ?
C013 C00X H00X 119.5 . . ?
C00V C00Y H00Y 120.0 . . ?
C011 C00Y C00V 119.98(15) . . ?
C011 C00Y H00Y 120.0 . . ?
C00O C00Z H00Z 120.8 . . ?
C00T C00Z C00O 118.45(14) . . ?
C00T C00Z H00Z 120.8 . . ?
C00W C010 H010 120.0 . . ?
C00W C010 C012 120.05(14) . . ?
C012 C010 H010 120.0 . . ?
C00Y C011 H011 120.0 . . ?
C013 C011 C00Y 119.90(14) . . ?
C013 C011 H011 120.0 . . ?
C00P C012 H012 119.9 . . ?
C010 C012 C00P 120.19(15) . . ?
C010 C012 H012 119.9 . . ?
C00X C013 H013 119.9 . . ?
C011 C013 C00X 120.23(14) . . ?
C011 C013 H013 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
Si01 C00C C00R C00U 176.78(11) . . . . ?
Si01 C00G C00P C012 173.48(11) . . . . ?
Si01 C00J C00V C00Y -179.85(11) . . . . ?
Si01 C00J C00X C013 179.76(12) . . . . ?
F002 C00M C00N C009 178.27(11) . . . . ?
F002 C00M C00Q C00K -179.22(11) . . . . ?
F003 C00T C00Z C00O 179.02(13) . . . . ?
C004 C005 C008 C00B 175.06(11) . . . . ?
C004 C005 C008 C00E -2.65(16) . . . . ?
C004 C005 C00A Si01 174.91(9) . . . . ?
C004 C005 C00A C006 7.16(19) . . . . ?
C004 C009 C00N C00M 1.05(19) . . . . ?
C004 C00K C00Q C00M 0.9(2) . . . . ?
C005 C004 C009 C00N -177.58(12) . . . . ?
C005 C004 C00K C00Q 176.62(12) . . . . ?
C005 C008 C00B C007 -175.11(11) . . . . ?
C005 C008 C00B C00C 4.12(19) . . . . ?
C005 C008 C00E C00I 177.02(12) . . . . ?
C006 C00L C00S C00T -0.5(2) . . . . ?
C006 C00O C00Z C00T -0.2(2) . . . . ?
C007 C00B C00C Si01 -175.97(9) . . . . ?
C007 C00B C00C C00R 2.46(18) . . . . ?
C007 C00D C00I C00E 1.8(2) . . . . ?
C007 C00H C00U C00R 1.1(2) . . . . ?
C008 C005 C00A Si01 -7.38(18) . . . . ?
C008 C005 C00A C006 -175.14(11) . . . . ?
C008 C00B C00C Si01 4.79(17) . . . . ?
C008 C00B C00C C00R -176.78(12) . . . . ?
C008 C00E C00I C00D -1.4(2) . . . . ?
C009 C004 C005 C008 83.24(15) . . . . ?
C009 C004 C005 C00A -98.83(15) . . . . ?
C009 C004 C00K C00Q -2.09(19) . . . . ?
C00A Si01 C00C C00B -11.81(12) . . . . ?
C00A Si01 C00C C00R 169.76(11) . . . . ?
C00A Si01 C00G C00F 101.95(11) . . . . ?
C00A Si01 C00G C00P -71.20(12) . . . . ?
C00A Si01 C00J C00V -50.85(13) . . . . ?
C00A Si01 C00J C00X 130.73(11) . . . . ?
C00A C005 C008 C00B -2.7(2) . . . . ?
C00A C005 C008 C00E 179.57(12) . . . . ?
C00A C006 C00L C00S 170.92(12) . . . . ?
C00A C006 C00O C00Z -170.51(13) . . . . ?
C00B C007 C00D C00I 0.06(19) . . . . ?
C00B C007 C00H C00U -0.3(2) . . . . ?
C00B C008 C00E C00I -0.85(19) . . . . ?
C00B C00C C00R C00U -1.7(2) . . . . ?
C00C Si01 C00A C005 13.06(12) . . . . ?
C00C Si01 C00A C006 -178.13(9) . . . . ?
C00C Si01 C00G C00F -10.60(13) . . . . ?
C00C Si01 C00G C00P 176.25(10) . . . . ?
C00C Si01 C00J C00V 64.87(12) . . . . ?
C00C Si01 C00J C00X -113.55(12) . . . . ?
C00C C00R C00U C00H -0.2(2) . . . . ?
C00D C007 C00B C008 -2.27(17) . . . . ?
C00D C007 C00B C00C 178.46(11) . . . . ?
C00D C007 C00H C00U 179.75(13) . . . . ?
C00E C008 C00B C007 2.61(17) . . . . ?
C00E C008 C00B C00C -178.16(12) . . . . ?
C00F C00G C00P C012 0.2(2) . . . . ?
C00F C00W C010 C012 -0.2(2) . . . . ?
C00G Si01 C00A C005 -104.84(11) . . . . ?
C00G Si01 C00A C006 63.98(10) . . . . ?
C00G Si01 C00C C00B 102.13(11) . . . . ?
C00G Si01 C00C C00R -76.30(12) . . . . ?
C00G Si01 C00J C00V -170.48(11) . . . . ?
C00G Si01 C00J C00X 11.10(14) . . . . ?
C00G C00F C00W C010 0.1(2) . . . . ?
C00G C00P C012 C010 -0.3(2) . . . . ?
C00H C007 C00B C008 177.74(11) . . . . ?
C00H C007 C00B C00C -1.54(17) . . . . ?
C00H C007 C00D C00I -179.95(13) . . . . ?
C00J Si01 C00A C005 132.40(11) . . . . ?
C00J Si01 C00A C006 -58.78(11) . . . . ?
C00J Si01 C00C C00B -133.26(10) . . . . ?
C00J Si01 C00C C00R 48.31(12) . . . . ?
C00J Si01 C00G C00F -134.31(11) . . . . ?
C00J Si01 C00G C00P 52.53(13) . . . . ?
C00J C00V C00Y C011 0.5(2) . . . . ?
C00J C00X C013 C011 -0.4(2) . . . . ?
C00K C004 C005 C008 -95.44(14) . . . . ?
C00K C004 C005 C00A 82.49(16) . . . . ?
C00K C004 C009 C00N 1.11(19) . . . . ?
C00L C006 C00A Si01 -101.95(13) . . . . ?
C00L C006 C00A C005 66.47(18) . . . . ?
C00L C006 C00O C00Z 0.7(2) . . . . ?
C00L C00S C00T F003 -178.67(13) . . . . ?
C00L C00S C00T C00Z 1.0(2) . . . . ?
C00N C00M C00Q C00K 1.4(2) . . . . ?
C00O C006 C00A Si01 69.08(14) . . . . ?
C00O C006 C00A C005 -122.50(15) . . . . ?
C00O C006 C00L C00S -0.4(2) . . . . ?
C00Q C00M C00N C009 -2.4(2) . . . . ?
C00S C00T C00Z C00O -0.7(2) . . . . ?
C00V C00J C00X C013 1.3(2) . . . . ?
C00V C00Y C011 C013 0.4(2) . . . . ?
C00W C00F C00G Si01 -173.53(11) . . . . ?
C00W C00F C00G C00P -0.1(2) . . . . ?
C00W C010 C012 C00P 0.3(2) . . . . ?
C00X C00J C00V C00Y -1.3(2) . . . . ?
C00Y C011 C013 C00X -0.4(2) . . . . ?

_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 2.130
_oxdiff_exptl_absorpt_empirical_full_min 0.380
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/ethanol'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2189588'
loop_
_audit_author_name
_audit_author_address
'Nan Zheng'
;State Key Laboratory of Luminescent Materials and Devices, South China University of Technology
China
;
_audit_update_record             
;
2022-07-12 deposited with the CCDC.	2022-09-06 downloaded from the CCDC.
;
_audit_creation_date             2020-12-23
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        TPNS-M
_chemical_formula_moiety         'C38 H30 O2 Si'
_chemical_formula_sum            'C38 H30 O2 Si'
_chemical_formula_weight         546.71
_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 0.0181 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'
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      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                   10.0330(2)
_cell_length_b                   12.4401(3)
_cell_length_c                   13.7568(3)
_cell_angle_alpha                106.3079(18)
_cell_angle_beta                 108.527(2)
_cell_angle_gamma                106.630(2)
_cell_volume                     1423.37(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10530
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      72.9080
_cell_measurement_theta_min      4.0370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.986
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81206
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13901
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.736
_diffrn_reflns_theta_min         3.714
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00 -14.00   0.50    0.50    --    0.00 -64.00  85.00   52
  2  ω    -13.00  88.00   0.50    0.50    --    0.00  64.00-138.00  202
  3  ω    -57.00 -32.00   0.50    0.50    --    5.00 -64.00  85.00   50
  4  ω    -80.00 -50.00   0.50    0.50    --  -98.80  64.00-138.00   60
  5  ω   -187.00 -86.00   0.50    0.50    --  -98.80 -64.00  85.00  202
  6  ω   -113.00 -87.00   0.50    0.50    --  -98.80  64.00-138.00   52
  7  ω    -14.00  83.00   0.50    0.50    --    0.00  57.00  30.00  194
  8  ω    -41.00 -15.00   0.50    0.50    --    0.00 -38.00 -30.00   52
  9  ω     18.00  43.00   0.50    0.50    --    5.00  64.00-138.00   50
 10  ω    -51.00  13.00   0.50    0.50    --    5.00 -38.00 150.00  128
 11  ω    -83.00 -57.00   0.50    0.50    --    5.00 -38.00 150.00   52
 12  ω    -75.00 -45.00   0.50    0.50    --  -98.80  72.00 -90.00   60
 13  ω   -113.00 -82.00   0.50    0.50    --  -98.80  72.00 -90.00   62
 14  ω   -186.00 -85.00   0.50    0.50    --  -98.80 -38.00 -30.00  202
 15  ω   -178.00-148.00   0.50    0.50    --  -98.80 -19.00 120.00   60
 16  ω   -110.00 -15.00   0.50    0.50    --  -98.80  72.00  30.00  190
 17  ω   -129.00 -85.00   0.50    0.50    --  -98.80 -19.00 120.00   88
 18  ω   -169.00-143.00   0.50    0.50    --  -98.80 -19.00-180.00   52
 19  ω    -41.00 -12.00   0.50    0.50    --  -98.80  72.00 120.00   58
 20  ω   -113.00 -75.00   0.50    0.50    --  -98.80  72.00-180.00   76
 21  ω   -186.00 -92.00   0.50    0.50    --  -98.80 -57.00  60.00  188
 22  ω    -70.00 -44.00   0.50    0.50    --  -98.80  72.00 -30.00   52
 23  ω   -113.00 -78.00   0.50    0.50    --  -98.80  72.00 -30.00   70
 24  ω    -79.00 -53.00   0.50    0.50    --  -98.80  38.00-150.00   52
 25  ω    -46.00 -21.00   0.50    0.50    --  -98.80  38.00-150.00   50
 26  ω    -60.00 -15.00   0.50    0.50    --  -98.80  57.00 -90.00   90
 27  ω   -113.00 -26.00   0.50    0.50    --  -98.80  72.00  90.00  174
 28  ω   -107.00 -71.00   0.50    0.50    --  -98.80  72.00-120.00   72
 29  ω    -41.00 -11.00   0.50    0.50    --  -98.80  72.00 -90.00   60
 30  ω    -90.00 -50.00   0.50    0.50    --  -98.80  72.00  60.00   80
 31  ω    -90.00 -58.00   0.50    0.50    --  -98.80  72.00 120.00   64
 32  ω   -111.00 -14.00   0.50    0.50    --  -98.80  57.00  30.00  194
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RCD3): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1239534000
_diffrn_orient_matrix_UB_12      0.1287123000
_diffrn_orient_matrix_UB_13      0.0861985000
_diffrn_orient_matrix_UB_21      -0.1105215000
_diffrn_orient_matrix_UB_22      0.0577230000
_diffrn_orient_matrix_UB_23      -0.0430615000
_diffrn_orient_matrix_UB_31      -0.0634337000
_diffrn_orient_matrix_UB_32      -0.0128142000
_diffrn_orient_matrix_UB_33      0.0864266000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5151
_reflns_number_total             5478
_reflns_odcompleteness_completeness 98.42
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.032
_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)+(0.0765P)²+0.4927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1228
_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:
 C009(H009), C00E(H00E), C00F(H00F), C00G(H00G), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M), C00O(H00O), C00Q(H00Q),
 C00R(H00R), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013)
2.b Idealised Me refined as rotating group:
 C014(H01A,H01B,H01C), C015(H01D,H01E,H01F)
;
_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 0.71570(4) 0.60901(3) 0.85447(3) 0.01997(12) Uani 1 1 d . . . . .
O002 O 0.09992(14) 0.06079(11) 0.66063(12) 0.0428(3) Uani 1 1 d . . . . .
O003 O 0.39195(15) -0.01848(11) 0.27791(10) 0.0467(3) Uani 1 1 d . . . . .
C004 C 0.78454(15) 0.54342(13) 0.63726(12) 0.0232(3) Uani 1 1 d . . . . .
C005 C 0.48009(15) 0.36018(12) 0.71564(11) 0.0228(3) Uani 1 1 d . . . . .
C006 C 0.86332(15) 0.70893(12) 0.82631(12) 0.0226(3) Uani 1 1 d . . . . .
C007 C 0.59208(15) 0.69127(12) 0.88106(12) 0.0229(3) Uani 1 1 d . . . . .
C008 C 0.61237(15) 0.46328(12) 0.72513(11) 0.0216(3) Uani 1 1 d . . . . .
C009 C 0.44365(16) 0.28626(13) 0.45905(12) 0.0245(3) Uani 1 1 d . . . . .
H009 H 0.393292 0.338487 0.461440 0.029 Uiso 1 1 calc R U . . .
C00A C 0.80632(15) 0.58034(12) 0.98087(11) 0.0225(3) Uani 1 1 d . . . . .
C00B C 0.66231(15) 0.44717(12) 0.64350(12) 0.0224(3) Uani 1 1 d . . . . .
C00C C 0.58607(16) 0.32309(12) 0.54646(12) 0.0235(3) Uani 1 1 d . . . . .
C00D C 0.87639(15) 0.66741(12) 0.72377(12) 0.0223(3) Uani 1 1 d . . . . .
C00E C 0.48835(16) 0.70277(13) 0.79259(13) 0.0267(3) Uani 1 1 d . . . . .
H00E H 0.474483 0.662679 0.719676 0.032 Uiso 1 1 calc R U . . .
C00F C 0.37417(16) 0.17273(13) 0.36764(12) 0.0264(3) Uani 1 1 d . . . . .
H00F H 0.279385 0.150214 0.309147 0.032 Uiso 1 1 calc R U . . .
C00G C 0.96582(16) 0.63412(13) 1.04556(13) 0.0277(3) Uani 1 1 d . . . . .
H00G H 1.029025 0.685845 1.025768 0.033 Uiso 1 1 calc R U . . .
C00H C 0.61008(17) 0.75308(13) 0.98964(13) 0.0282(3) Uani 1 1 d . . . . .
H00H H 0.677727 0.746813 1.050012 0.034 Uiso 1 1 calc R U . . .
C00I C 0.80828(17) 0.51377(14) 0.54106(13) 0.0285(3) Uani 1 1 d . . . . .
H00I H 0.751630 0.434073 0.485632 0.034 Uiso 1 1 calc R U . . .
C00J C 0.71535(17) 0.50160(14) 1.01243(13) 0.0299(3) Uani 1 1 d . . . . .
H00J H 0.608727 0.464531 0.970835 0.036 Uiso 1 1 calc R U . . .
C00K C 1.07675(17) 0.87417(14) 0.78797(14) 0.0309(3) Uani 1 1 d . . . . .
H00K H 1.146482 0.929248 0.774980 0.037 Uiso 1 1 calc R U . . .
C00L C 0.48821(17) 0.25057(13) 0.71880(13) 0.0289(3) Uani 1 1 d . . . . .
H00L H 0.581020 0.242558 0.732367 0.035 Uiso 1 1 calc R U . . .
C00M C 0.95727(16) 0.82899(13) 0.90515(13) 0.0274(3) Uani 1 1 d . . . . .
H00M H 0.948327 0.855390 0.972151 0.033 Uiso 1 1 calc R U . . .
C00N C 0.98459(16) 0.75297(14) 0.70468(13) 0.0274(3) Uani 1 1 d . . . . .
C00O C 0.36064(18) 0.15415(13) 0.70211(13) 0.0302(3) Uani 1 1 d . . . . .
H00O H 0.368540 0.082261 0.704826 0.036 Uiso 1 1 calc R U . . .
C00P C 0.44739(18) 0.09392(13) 0.36470(13) 0.0305(3) Uani 1 1 d . . . . .
C00Q C 1.06530(17) 0.91189(13) 0.88716(14) 0.0311(3) Uani 1 1 d . . . . .
H00Q H 1.128116 0.991289 0.941982 0.037 Uiso 1 1 calc R U . . .
C00R C 0.34148(17) 0.37011(14) 0.70079(14) 0.0322(3) Uani 1 1 d . . . . .
H00R H 0.335118 0.443847 0.703102 0.039 Uiso 1 1 calc R U . . .
C00S C 0.40590(18) 0.77247(15) 0.81113(15) 0.0340(3) Uani 1 1 d . . . . .
H00S H 0.336939 0.778178 0.751031 0.041 Uiso 1 1 calc R U . . .
C00T C 0.22094(17) 0.16385(13) 0.68134(13) 0.0301(3) Uani 1 1 d . . . . .
C00U C 1.00026(18) 0.71664(15) 0.60326(14) 0.0334(3) Uani 1 1 d . . . . .
H00U H 1.069262 0.773080 0.590900 0.040 Uiso 1 1 calc R U . . .
C00V C 0.91482(19) 0.59950(16) 0.52383(14) 0.0346(3) Uani 1 1 d . . . . .
H00V H 0.926710 0.575810 0.457803 0.042 Uiso 1 1 calc R U . . .
C00W C 0.42657(19) 0.83374(15) 0.91970(15) 0.0367(4) Uani 1 1 d . . . . .
H00W H 0.372252 0.881266 0.932583 0.044 Uiso 1 1 calc R U . . .
C00X C 1.03193(17) 0.61190(15) 1.13882(13) 0.0332(3) Uani 1 1 d . . . . .
H00X H 1.138318 0.649869 1.181591 0.040 Uiso 1 1 calc R U . . .
C00Y C 0.78148(19) 0.47791(15) 1.10468(14) 0.0347(4) Uani 1 1 d . . . . .
H00Y H 0.719259 0.424608 1.123847 0.042 Uiso 1 1 calc R U . . .
C00Z C 0.52809(19) 0.82392(15) 1.00861(14) 0.0355(4) Uani 1 1 d . . . . .
H00Z H 0.541731 0.864710 1.081315 0.043 Uiso 1 1 calc R U . . .
C010 C 0.94003(19) 0.53346(15) 1.16834(13) 0.0334(3) Uani 1 1 d . . . . .
H010 H 0.984357 0.518085 1.230520 0.040 Uiso 1 1 calc R U . . .
C011 C 0.21160(18) 0.27326(15) 0.68254(16) 0.0365(4) Uani 1 1 d . . . . .
H011 H 0.119444 0.281825 0.671264 0.044 Uiso 1 1 calc R U . . .
C012 C 0.65686(19) 0.24152(15) 0.54263(13) 0.0353(4) Uani 1 1 d . . . . .
H012 H 0.751842 0.264000 0.600888 0.042 Uiso 1 1 calc R U . . .
C013 C 0.5880(2) 0.12772(15) 0.45354(14) 0.0402(4) Uani 1 1 d . . . . .
H013 H 0.635743 0.073681 0.452971 0.048 Uiso 1 1 calc R U . . .
C014 C 0.2724(2) -0.04288(16) 0.17501(14) 0.0427(4) Uani 1 1 d . . . . .
H01A H 0.257386 -0.116163 0.117410 0.064 Uiso 1 1 calc R U . . .
H01B H 0.300172 0.025079 0.154462 0.064 Uiso 1 1 calc R U . . .
H01C H 0.178585 -0.054079 0.183403 0.064 Uiso 1 1 calc R U . . .
C015 C -0.0493(2) 0.0624(2) 0.6258(2) 0.0578(6) Uani 1 1 d . . . . .
H01D H -0.071078 0.083582 0.562254 0.087 Uiso 1 1 calc R U . . .
H01E H -0.051575 0.122185 0.686368 0.087 Uiso 1 1 calc R U . . .
H01F H -0.125556 -0.017372 0.605316 0.087 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si01 C006 1.8628(14) . ?
Si01 C007 1.8771(14) . ?
Si01 C008 1.8622(14) . ?
Si01 C00A 1.8726(14) . ?
O002 C00T 1.3722(18) . ?
O002 C015 1.428(2) . ?
O003 C00P 1.3731(18) . ?
O003 C014 1.416(2) . ?
C004 C00B 1.4930(19) . ?
C004 C00D 1.450(2) . ?
C004 C00I 1.386(2) . ?
C005 C008 1.4983(18) . ?
C005 C00L 1.4010(19) . ?
C005 C00R 1.387(2) . ?
C006 C00D 1.422(2) . ?
C006 C00M 1.389(2) . ?
C007 C00E 1.401(2) . ?
C007 C00H 1.400(2) . ?
C008 C00B 1.357(2) . ?
C009 H009 0.9300 . ?
C009 C00C 1.3862(19) . ?
C009 C00F 1.394(2) . ?
C00A C00G 1.3958(19) . ?
C00A C00J 1.400(2) . ?
C00B C00C 1.5059(18) . ?
C00C C012 1.394(2) . ?
C00D C00N 1.434(2) . ?
C00E H00E 0.9300 . ?
C00E C00S 1.386(2) . ?
C00F H00F 0.9300 . ?
C00F C00P 1.383(2) . ?
C00G H00G 0.9300 . ?
C00G C00X 1.388(2) . ?
C00H H00H 0.9300 . ?
C00H C00Z 1.394(2) . ?
C00I H00I 0.9300 . ?
C00I C00V 1.409(2) . ?
C00J H00J 0.9300 . ?
C00J C00Y 1.387(2) . ?
C00K H00K 0.9300 . ?
C00K C00N 1.414(2) . ?
C00K C00Q 1.366(2) . ?
C00L H00L 0.9300 . ?
C00L C00O 1.382(2) . ?
C00M H00M 0.9300 . ?
C00M C00Q 1.405(2) . ?
C00N C00U 1.415(2) . ?
C00O H00O 0.9300 . ?
C00O C00T 1.387(2) . ?
C00P C013 1.392(2) . ?
C00Q H00Q 0.9300 . ?
C00R H00R 0.9300 . ?
C00R C011 1.391(2) . ?
C00S H00S 0.9300 . ?
C00S C00W 1.388(2) . ?
C00T C011 1.387(2) . ?
C00U H00U 0.9300 . ?
C00U C00V 1.359(2) . ?
C00V H00V 0.9300 . ?
C00W H00W 0.9300 . ?
C00W C00Z 1.383(2) . ?
C00X H00X 0.9300 . ?
C00X C010 1.383(2) . ?
C00Y H00Y 0.9300 . ?
C00Y C010 1.386(2) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C012 C013 1.382(2) . ?
C013 H013 0.9300 . ?
C014 H01A 0.9600 . ?
C014 H01B 0.9600 . ?
C014 H01C 0.9600 . ?
C015 H01D 0.9600 . ?
C015 H01E 0.9600 . ?
C015 H01F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C006 Si01 C007 107.31(6) . . ?
C006 Si01 C00A 111.79(6) . . ?
C008 Si01 C006 103.82(6) . . ?
C008 Si01 C007 114.39(6) . . ?
C008 Si01 C00A 110.66(6) . . ?
C00A Si01 C007 108.80(6) . . ?
C00T O002 C015 117.17(13) . . ?
C00P O003 C014 117.25(13) . . ?
C00D C004 C00B 124.17(12) . . ?
C00I C004 C00B 117.96(13) . . ?
C00I C004 C00D 117.83(13) . . ?
C00L C005 C008 122.72(12) . . ?
C00R C005 C008 119.96(12) . . ?
C00R C005 C00L 117.31(13) . . ?
C00D C006 Si01 121.59(10) . . ?
C00M C006 Si01 118.97(11) . . ?
C00M C006 C00D 119.36(13) . . ?
C00E C007 Si01 120.22(11) . . ?
C00H C007 Si01 121.91(11) . . ?
C00H C007 C00E 117.57(13) . . ?
C005 C008 Si01 119.26(10) . . ?
C00B C008 Si01 120.54(10) . . ?
C00B C008 C005 120.05(12) . . ?
C00C C009 H009 119.2 . . ?
C00C C009 C00F 121.52(13) . . ?
C00F C009 H009 119.2 . . ?
C00G C00A Si01 121.72(11) . . ?
C00G C00A C00J 117.61(13) . . ?
C00J C00A Si01 120.66(10) . . ?
C004 C00B C00C 115.19(12) . . ?
C008 C00B C004 126.10(12) . . ?
C008 C00B C00C 118.67(12) . . ?
C009 C00C C00B 121.24(12) . . ?
C009 C00C C012 118.11(13) . . ?
C012 C00C C00B 120.66(12) . . ?
C006 C00D C004 123.21(13) . . ?
C006 C00D C00N 118.24(13) . . ?
C00N C00D C004 118.55(13) . . ?
C007 C00E H00E 119.2 . . ?
C00S C00E C007 121.58(14) . . ?
C00S C00E H00E 119.2 . . ?
C009 C00F H00F 120.3 . . ?
C00P C00F C009 119.43(13) . . ?
C00P C00F H00F 120.3 . . ?
C00A C00G H00G 119.4 . . ?
C00X C00G C00A 121.29(14) . . ?
C00X C00G H00G 119.4 . . ?
C007 C00H H00H 119.5 . . ?
C00Z C00H C007 120.96(14) . . ?
C00Z C00H H00H 119.5 . . ?
C004 C00I H00I 118.7 . . ?
C004 C00I C00V 122.66(14) . . ?
C00V C00I H00I 118.7 . . ?
C00A C00J H00J 119.4 . . ?
C00Y C00J C00A 121.15(14) . . ?
C00Y C00J H00J 119.4 . . ?
C00N C00K H00K 119.4 . . ?
C00Q C00K H00K 119.4 . . ?
C00Q C00K C00N 121.26(14) . . ?
C005 C00L H00L 119.4 . . ?
C00O C00L C005 121.11(13) . . ?
C00O C00L H00L 119.4 . . ?
C006 C00M H00M 118.9 . . ?
C006 C00M C00Q 122.28(14) . . ?
C00Q C00M H00M 118.9 . . ?
C00K C00N C00D 119.80(14) . . ?
C00K C00N C00U 119.80(14) . . ?
C00U C00N C00D 120.39(14) . . ?
C00L C00O H00O 119.8 . . ?
C00L C00O C00T 120.45(13) . . ?
C00T C00O H00O 119.8 . . ?
O003 C00P C00F 124.51(13) . . ?
O003 C00P C013 115.68(13) . . ?
C00F C00P C013 119.81(14) . . ?
C00K C00Q C00M 119.03(14) . . ?
C00K C00Q H00Q 120.5 . . ?
C00M C00Q H00Q 120.5 . . ?
C005 C00R H00R 119.0 . . ?
C005 C00R C011 122.10(14) . . ?
C011 C00R H00R 119.0 . . ?
C00E C00S H00S 120.1 . . ?
C00E C00S C00W 119.81(14) . . ?
C00W C00S H00S 120.1 . . ?
O002 C00T C00O 115.73(13) . . ?
O002 C00T C011 124.75(14) . . ?
C00O C00T C011 119.52(14) . . ?
C00N C00U H00U 119.9 . . ?
C00V C00U C00N 120.22(14) . . ?
C00V C00U H00U 119.9 . . ?
C00I C00V H00V 119.8 . . ?
C00U C00V C00I 120.32(15) . . ?
C00U C00V H00V 119.8 . . ?
C00S C00W H00W 120.1 . . ?
C00Z C00W C00S 119.84(14) . . ?
C00Z C00W H00W 120.1 . . ?
C00G C00X H00X 119.9 . . ?
C010 C00X C00G 120.18(14) . . ?
C010 C00X H00X 119.9 . . ?
C00J C00Y H00Y 119.9 . . ?
C010 C00Y C00J 120.18(15) . . ?
C010 C00Y H00Y 119.9 . . ?
C00H C00Z H00Z 119.9 . . ?
C00W C00Z C00H 120.23(15) . . ?
C00W C00Z H00Z 119.9 . . ?
C00X C010 C00Y 119.58(14) . . ?
C00X C010 H010 120.2 . . ?
C00Y C010 H010 120.2 . . ?
C00R C011 H011 120.3 . . ?
C00T C011 C00R 119.35(14) . . ?
C00T C011 H011 120.3 . . ?
C00C C012 H012 119.5 . . ?
C013 C012 C00C 121.00(14) . . ?
C013 C012 H012 119.5 . . ?
C00P C013 H013 120.0 . . ?
C012 C013 C00P 120.09(14) . . ?
C012 C013 H013 120.0 . . ?
O003 C014 H01A 109.5 . . ?
O003 C014 H01B 109.5 . . ?
O003 C014 H01C 109.5 . . ?
H01A C014 H01B 109.5 . . ?
H01A C014 H01C 109.5 . . ?
H01B C014 H01C 109.5 . . ?
O002 C015 H01D 109.5 . . ?
O002 C015 H01E 109.5 . . ?
O002 C015 H01F 109.5 . . ?
H01D C015 H01E 109.5 . . ?
H01D C015 H01F 109.5 . . ?
H01E C015 H01F 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
Si01 C006 C00D C004 -4.15(18) . . . . ?
Si01 C006 C00D C00N 175.11(9) . . . . ?
Si01 C006 C00M C00Q -176.43(11) . . . . ?
Si01 C007 C00E C00S -173.99(11) . . . . ?
Si01 C007 C00H C00Z 173.43(12) . . . . ?
Si01 C008 C00B C004 -9.04(18) . . . . ?
Si01 C008 C00B C00C 173.40(9) . . . . ?
Si01 C00A C00G C00X -179.73(12) . . . . ?
Si01 C00A C00J C00Y 178.79(12) . . . . ?
O002 C00T C011 C00R -177.77(16) . . . . ?
O003 C00P C013 C012 177.12(17) . . . . ?
C004 C00B C00C C009 -99.62(15) . . . . ?
C004 C00B C00C C012 80.83(17) . . . . ?
C004 C00D C00N C00K -179.41(12) . . . . ?
C004 C00D C00N C00U 0.23(19) . . . . ?
C004 C00I C00V C00U 0.4(2) . . . . ?
C005 C008 C00B C004 175.37(12) . . . . ?
C005 C008 C00B C00C -2.19(18) . . . . ?
C005 C00L C00O C00T 0.2(2) . . . . ?
C005 C00R C011 C00T 1.4(3) . . . . ?
C006 Si01 C007 C00E 71.21(12) . . . . ?
C006 Si01 C007 C00H -102.40(12) . . . . ?
C006 Si01 C008 C005 -178.33(10) . . . . ?
C006 Si01 C008 C00B 6.05(12) . . . . ?
C006 Si01 C00A C00G 2.43(14) . . . . ?
C006 Si01 C00A C00J -176.33(11) . . . . ?
C006 C00D C00N C00K 1.28(19) . . . . ?
C006 C00D C00N C00U -179.07(13) . . . . ?
C006 C00M C00Q C00K 1.2(2) . . . . ?
C007 Si01 C006 C00D -121.25(11) . . . . ?
C007 Si01 C006 C00M 55.34(12) . . . . ?
C007 Si01 C008 C005 -61.72(12) . . . . ?
C007 Si01 C008 C00B 122.66(11) . . . . ?
C007 Si01 C00A C00G -115.90(12) . . . . ?
C007 Si01 C00A C00J 65.34(13) . . . . ?
C007 C00E C00S C00W 0.6(2) . . . . ?
C007 C00H C00Z C00W 0.3(2) . . . . ?
C008 Si01 C006 C00D 0.22(12) . . . . ?
C008 Si01 C006 C00M 176.82(11) . . . . ?
C008 Si01 C007 C00E -43.38(13) . . . . ?
C008 Si01 C007 C00H 143.01(11) . . . . ?
C008 Si01 C00A C00G 117.62(12) . . . . ?
C008 Si01 C00A C00J -61.14(13) . . . . ?
C008 C005 C00L C00O -175.52(14) . . . . ?
C008 C005 C00R C011 174.75(15) . . . . ?
C008 C00B C00C C009 78.21(18) . . . . ?
C008 C00B C00C C012 -101.35(17) . . . . ?
C009 C00C C012 C013 0.8(3) . . . . ?
C009 C00F C00P O003 -178.26(15) . . . . ?
C009 C00F C00P C013 1.0(2) . . . . ?
C00A Si01 C006 C00D 119.53(11) . . . . ?
C00A Si01 C006 C00M -63.87(12) . . . . ?
C00A Si01 C007 C00E -167.68(11) . . . . ?
C00A Si01 C007 C00H 18.71(13) . . . . ?
C00A Si01 C008 C005 61.59(11) . . . . ?
C00A Si01 C008 C00B -114.03(11) . . . . ?
C00A C00G C00X C010 1.2(2) . . . . ?
C00A C00J C00Y C010 0.7(3) . . . . ?
C00B C004 C00D C006 2.5(2) . . . . ?
C00B C004 C00D C00N -176.75(11) . . . . ?
C00B C004 C00I C00V 176.57(13) . . . . ?
C00B C00C C012 C013 -179.64(16) . . . . ?
C00C C009 C00F C00P 1.1(2) . . . . ?
C00C C012 C013 C00P 1.3(3) . . . . ?
C00D C004 C00B C008 4.9(2) . . . . ?
C00D C004 C00B C00C -177.43(12) . . . . ?
C00D C004 C00I C00V -1.3(2) . . . . ?
C00D C006 C00M C00Q 0.2(2) . . . . ?
C00D C00N C00U C00V -1.2(2) . . . . ?
C00E C007 C00H C00Z -0.3(2) . . . . ?
C00E C00S C00W C00Z -0.7(2) . . . . ?
C00F C009 C00C C00B 178.42(13) . . . . ?
C00F C009 C00C C012 -2.0(2) . . . . ?
C00F C00P C013 C012 -2.2(3) . . . . ?
C00G C00A C00J C00Y 0.0(2) . . . . ?
C00G C00X C010 C00Y -0.5(2) . . . . ?
C00H C007 C00E C00S -0.1(2) . . . . ?
C00I C004 C00B C008 -172.81(13) . . . . ?
C00I C004 C00B C00C 4.83(17) . . . . ?
C00I C004 C00D C006 -179.75(12) . . . . ?
C00I C004 C00D C00N 0.99(18) . . . . ?
C00J C00A C00G C00X -0.9(2) . . . . ?
C00J C00Y C010 C00X -0.5(3) . . . . ?
C00K C00N C00U C00V 178.43(14) . . . . ?
C00L C005 C008 Si01 -110.16(14) . . . . ?
C00L C005 C008 C00B 65.48(19) . . . . ?
C00L C005 C00R C011 -4.0(2) . . . . ?
C00L C00O C00T O002 176.98(15) . . . . ?
C00L C00O C00T C011 -3.0(2) . . . . ?
C00M C006 C00D C004 179.26(12) . . . . ?
C00M C006 C00D C00N -1.47(19) . . . . ?
C00N C00K C00Q C00M -1.4(2) . . . . ?
C00N C00U C00V C00I 0.9(2) . . . . ?
C00O C00T C011 C00R 2.2(3) . . . . ?
C00Q C00K C00N C00D 0.2(2) . . . . ?
C00Q C00K C00N C00U -179.49(14) . . . . ?
C00R C005 C008 Si01 71.18(16) . . . . ?
C00R C005 C008 C00B -113.18(16) . . . . ?
C00R C005 C00L C00O 3.2(2) . . . . ?
C00S C00W C00Z C00H 0.2(3) . . . . ?
C014 O003 C00P C00F 15.0(3) . . . . ?
C014 O003 C00P C013 -164.27(17) . . . . ?
C015 O002 C00T C00O -172.72(17) . . . . ?
C015 O002 C00T C011 7.2(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 2.103
_oxdiff_exptl_absorpt_empirical_full_min 0.362
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: DCM/ethanol'
