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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_2257
_database_code_depnum_ccdc_archive 'CCDC 2190128'
loop_
_audit_author_name
_audit_author_address
'Zhendong Cheng'
;hunan normal university
China
;
_audit_update_record             
;
2024-11-14 deposited with the CCDC.	2024-12-23 downloaded from the CCDC.
;
_audit_creation_date             2024-11-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C31 H30 N2 Si'
_chemical_formula_sum            'C31 H30 N2 Si'
_chemical_formula_weight         458.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C20 H20 N2 Si1'
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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.9229(6)
_cell_length_b                   13.3923(5)
_cell_length_c                   28.3795(14)
_cell_angle_alpha                90
_cell_angle_beta                 102.886(5)
_cell_angle_gamma                90
_cell_volume                     5158.4(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5325
_cell_measurement_temperature    293(10)
_cell_measurement_theta_max      71.7850
_cell_measurement_theta_min      3.2150
_shelx_estimated_absorpt_T_max   0.954
_shelx_estimated_absorpt_T_min   0.648
_exptl_absorpt_coefficient_mu    0.950
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.07413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0908
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            17398
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         3.195
_diffrn_ambient_temperature      293(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0697
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      5.00  83.00   1.00    2.00    --   34.73  19.00  60.00   78
  2  ω     49.00  75.00   1.00    2.00    --   34.73  77.00 -30.00   26
  3  ω    119.00 167.00   1.00    8.00    --  105.88  45.00 -90.00   48
  4  ω    104.00 159.00   1.00    8.00    --  105.88 111.00-150.00   55
  5  ω     95.00 172.00   1.00    8.00    --  105.88  61.00-180.00   77
  6  ω     89.00 115.00   1.00    8.00    --  105.88  45.00 -90.00   26
  7  ω     42.00 117.00   1.00    8.00    --  105.88 -45.00  60.00   75
  8  ω     88.00 114.00   1.00    8.00    --  105.88  30.00  90.00   26
  9  ω     44.00  70.00   1.00    8.00    --  105.88 -94.00  60.00   26
 10  ω     16.00  69.00   1.00    2.00    --   34.73 -99.00   0.00   53
 11  ω     46.00 118.00   1.00    8.00    --  105.88 -61.00-120.00   72
 12  ω     37.00  94.00   1.00    8.00    --  105.88 -94.00-150.00   57
 13  ω     23.00  87.00   1.00    2.00    --   34.73-125.00 -90.00   64
 14  ω      1.00  60.00   1.00    2.00    --   34.73 -99.00-180.00   59
 15  ω     24.00  83.00   1.00    2.00    --   34.73-125.00 120.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0428412000
_diffrn_orient_matrix_UB_12      0.0020320000
_diffrn_orient_matrix_UB_13      -0.0455812000
_diffrn_orient_matrix_UB_21      0.0733474000
_diffrn_orient_matrix_UB_22      0.0817404000
_diffrn_orient_matrix_UB_23      0.0230996000
_diffrn_orient_matrix_UB_31      0.0752300000
_diffrn_orient_matrix_UB_32      -0.0809731000
_diffrn_orient_matrix_UB_33      0.0221105000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5837
_reflns_number_total             9064
_reflns_odcompleteness_completeness 99.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     619
_refine_ls_number_reflns         9064
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.1016
_refine_ls_restrained_S_all      1.014
_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)+(0.1797P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2706
_refine_ls_wR_factor_ref         0.3072
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B), C43(H43A,H43B), C55(H55A,
 H55B), C56(H56A,H56B)
1.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C12(H12), C13(H13), C19(H19), C20(H20), C21(H21),
 C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C34(H34),
  C35(H35), C36(H36), C37(H37), C39(H39), C44(H44), C45(H45), C48(H48),
 C49(H49), C50(H50), C58(H58), C59(H59), C60(H60), C61(H61), C62(H62)
1.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C52(H52A,H52B,H52C),
 C53(H53A,H53B,H53C), C54(H54A,H54B,H54C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 1.12072(6) 0.37916(7) 0.05874(3) 0.0421(3) Uani 1 1 d . . . . .
N1 N 1.3901(3) 0.4285(5) 0.2083(2) 0.1059(18) Uani 1 1 d . . . . .
N2 N 0.8669(2) 0.4920(2) 0.15161(12) 0.0458(7) Uani 1 1 d . . . . .
C1 C 1.2065(3) 0.2858(3) 0.09536(16) 0.0615(11) Uani 1 1 d . . . . .
H1A H 1.270542 0.315175 0.105991 0.092 Uiso 1 1 calc GR . . . .
H1B H 1.211099 0.228166 0.075878 0.092 Uiso 1 1 calc GR . . . .
H1C H 1.181651 0.266288 0.122950 0.092 Uiso 1 1 calc GR . . . .
C2 C 0.9882(3) 0.3505(4) 0.05617(19) 0.0695(12) Uani 1 1 d . . . . .
H2A H 0.962884 0.308386 0.028849 0.104 Uiso 1 1 calc GR . . . .
H2B H 0.951192 0.411573 0.053046 0.104 Uiso 1 1 calc GR . . . .
H2C H 0.982468 0.316867 0.085284 0.104 Uiso 1 1 calc GR . . . .
C3 C 1.1361(4) 0.3654(4) -0.00538(15) 0.0746(13) Uani 1 1 d . . . . .
H3A H 1.098554 0.416112 -0.025253 0.112 Uiso 1 1 calc GR . . . .
H3B H 1.113011 0.300712 -0.017506 0.112 Uiso 1 1 calc GR . . . .
H3C H 1.204412 0.372208 -0.005975 0.112 Uiso 1 1 calc GR . . . .
C4 C 1.1567(2) 0.5122(2) 0.07781(13) 0.0418(8) Uani 1 1 d . . . . .
C5 C 1.2300(3) 0.5500(3) 0.05688(16) 0.0564(10) Uani 1 1 d . . . . .
H5 H 1.265519 0.505597 0.042200 0.068 Uiso 1 1 calc R . . . .
C6 C 1.2533(3) 0.6525(3) 0.05668(19) 0.0657(12) Uani 1 1 d . . . . .
H6 H 1.306728 0.673923 0.044650 0.079 Uiso 1 1 calc R . . . .
C7 C 1.1969(3) 0.7196(3) 0.07428(18) 0.0598(11) Uani 1 1 d . . . . .
H7 H 1.207791 0.787639 0.071481 0.072 Uiso 1 1 calc R . . . .
C8 C 1.1217(2) 0.6866(2) 0.09681(14) 0.0464(8) Uani 1 1 d . . . . .
C9 C 1.1070(2) 0.5826(2) 0.10272(12) 0.0388(7) Uani 1 1 d . . . . .
C10 C 1.0398(2) 0.5548(2) 0.13241(12) 0.0372(7) Uani 1 1 d . . . . .
C11 C 0.9759(2) 0.6267(2) 0.14346(13) 0.0416(8) Uani 1 1 d . . . . .
C12 C 0.9862(2) 0.7282(3) 0.13301(15) 0.0499(9) Uani 1 1 d . . . . .
H12 H 0.942145 0.774965 0.140147 0.060 Uiso 1 1 calc R . . . .
C13 C 1.0611(3) 0.7580(3) 0.11237(16) 0.0524(9) Uani 1 1 d . . . . .
H13 H 1.072167 0.825672 0.108548 0.063 Uiso 1 1 calc R . . . .
C14 C 0.8955(2) 0.5931(3) 0.16720(14) 0.0495(9) Uani 1 1 d . . . . .
H14A H 0.918584 0.594905 0.202059 0.059 Uiso 1 1 calc R . . . .
H14B H 0.839259 0.637364 0.158312 0.059 Uiso 1 1 calc R . . . .
C15 C 1.0429(2) 0.4590(2) 0.15848(12) 0.0393(7) Uani 1 1 d . . . . .
C16 C 0.9481(2) 0.4238(3) 0.17047(14) 0.0467(8) Uani 1 1 d . . . . .
H16A H 0.931874 0.357920 0.156819 0.056 Uiso 1 1 calc R . . . .
H16B H 0.957034 0.418743 0.205274 0.056 Uiso 1 1 calc R . . . .
C17 C 0.7762(3) 0.4608(3) 0.16485(16) 0.0578(10) Uani 1 1 d . . . . .
H17A H 0.777575 0.482234 0.197636 0.069 Uiso 1 1 calc R . . . .
H17B H 0.772158 0.388442 0.164037 0.069 Uiso 1 1 calc R . . . .
C18 C 0.6865(3) 0.5034(3) 0.13139(15) 0.0499(9) Uani 1 1 d . . . . .
C19 C 0.6844(3) 0.5188(3) 0.08311(16) 0.0551(10) Uani 1 1 d . . . . .
H19 H 0.740961 0.507370 0.071582 0.066 Uiso 1 1 calc R . . . .
C20 C 0.5996(3) 0.5510(4) 0.0516(2) 0.0709(12) Uani 1 1 d . . . . .
H20 H 0.599135 0.560366 0.019120 0.085 Uiso 1 1 calc R . . . .
C21 C 0.5164(3) 0.5690(4) 0.0681(2) 0.0847(17) Uani 1 1 d . . . . .
H21 H 0.459623 0.591250 0.046872 0.102 Uiso 1 1 calc R . . . .
C22 C 0.5162(3) 0.5546(4) 0.1159(2) 0.0809(16) Uani 1 1 d . . . . .
H22 H 0.459203 0.565910 0.127026 0.097 Uiso 1 1 calc R . . . .
C23 C 0.6021(3) 0.5227(3) 0.14777(19) 0.0670(12) Uani 1 1 d . . . . .
H23 H 0.602480 0.514364 0.180343 0.080 Uiso 1 1 calc R . . . .
C24 C 1.1307(2) 0.4152(2) 0.17696(12) 0.0428(8) Uani 1 1 d . . . . .
H24 H 1.183558 0.444497 0.167177 0.051 Uiso 1 1 calc R . . . .
C25 C 1.1575(3) 0.3304(3) 0.20945(13) 0.0496(9) Uani 1 1 d . . . . .
C26 C 1.0918(3) 0.2609(3) 0.22185(16) 0.0640(11) Uani 1 1 d . . . . .
H26 H 1.025110 0.266292 0.207375 0.077 Uiso 1 1 calc R . . . .
C27 C 1.1220(4) 0.1856(4) 0.25446(17) 0.0793(15) Uani 1 1 d . . . . .
H27 H 1.075973 0.140981 0.261590 0.095 Uiso 1 1 calc R . . . .
C28 C 1.2208(5) 0.1754(4) 0.2769(2) 0.097(2) Uani 1 1 d . . . . .
H28 H 1.240986 0.126055 0.300067 0.116 Uiso 1 1 calc R . . . .
C29 C 1.2877(4) 0.2383(4) 0.26462(18) 0.0818(17) Uani 1 1 d . . . . .
H29 H 1.354321 0.230863 0.278612 0.098 Uiso 1 1 calc R . . . .
C30 C 1.2568(3) 0.3135(3) 0.23135(14) 0.0575(10) Uani 1 1 d . . . . .
C31 C 1.3301(3) 0.3779(4) 0.21836(18) 0.0730(14) Uani 1 1 d . . . . .
Si2 Si 0.86939(6) 0.38650(7) 0.44377(3) 0.0407(3) Uani 1 1 d . . . . .
N3 N 0.5929(3) 0.4864(4) 0.29379(19) 0.0923(15) Uani 1 1 d . . . . .
N4 N 1.1158(2) 0.4954(2) 0.34829(11) 0.0441(7) Uani 1 1 d . . . . .
C32 C 0.6438(3) 0.4268(4) 0.28441(16) 0.0635(11) Uani 1 1 d . . . . .
C33 C 0.7088(3) 0.3526(3) 0.27206(13) 0.0572(11) Uani 1 1 d . . . . .
C34 C 0.6684(4) 0.2795(4) 0.23886(16) 0.0731(14) Uani 1 1 d . . . . .
H34 H 0.601055 0.279436 0.225555 0.088 Uiso 1 1 calc R . . . .
C35 C 0.7264(4) 0.2082(4) 0.22566(18) 0.0834(17) Uani 1 1 d . . . . .
H35 H 0.699097 0.159968 0.203027 0.100 Uiso 1 1 calc R . . . .
C36 C 0.8269(4) 0.2076(3) 0.24618(19) 0.0804(15) Uani 1 1 d . . . . .
H36 H 0.866663 0.157707 0.237909 0.097 Uiso 1 1 calc R . . . .
C37 C 0.8678(3) 0.2805(3) 0.27868(15) 0.0606(10) Uani 1 1 d . . . . .
H37 H 0.935245 0.279184 0.291710 0.073 Uiso 1 1 calc R . . . .
C38 C 0.8115(3) 0.3562(3) 0.29271(12) 0.0485(9) Uani 1 1 d . . . . .
C39 C 0.8473(2) 0.4362(2) 0.32660(12) 0.0413(7) Uani 1 1 d . . . . .
H39 H 0.798512 0.468866 0.338374 0.050 Uiso 1 1 calc R . . . .
C40 C 0.9401(2) 0.4716(2) 0.34407(12) 0.0386(7) Uani 1 1 d . . . . .
C41 C 0.9510(2) 0.5644(2) 0.37268(11) 0.0348(7) Uani 1 1 d . . . . .
C42 C 1.0171(2) 0.6344(2) 0.36213(12) 0.0386(7) Uani 1 1 d . . . . .
C43 C 1.0931(2) 0.5996(3) 0.33604(14) 0.0457(8) Uani 1 1 d . . . . .
H43A H 1.068353 0.606375 0.301432 0.055 Uiso 1 1 calc R . . . .
H43B H 1.152224 0.639785 0.345453 0.055 Uiso 1 1 calc R . . . .
C44 C 1.0121(2) 0.7352(2) 0.37482(14) 0.0443(8) Uani 1 1 d . . . . .
H44 H 1.057493 0.780734 0.367891 0.053 Uiso 1 1 calc R . . . .
C45 C 0.9400(3) 0.7666(2) 0.39745(14) 0.0473(8) Uani 1 1 d . . . . .
H45 H 0.932932 0.834293 0.403125 0.057 Uiso 1 1 calc R . . . .
C46 C 0.8764(2) 0.6965(2) 0.41226(13) 0.0428(7) Uani 1 1 d . . . . .
C47 C 0.8869(2) 0.5929(2) 0.40389(11) 0.0351(7) Uani 1 1 d . . . . .
C48 C 0.8039(3) 0.7304(3) 0.43609(17) 0.0573(10) Uani 1 1 d . . . . .
H48 H 0.795269 0.798478 0.440056 0.069 Uiso 1 1 calc R . . . .
C49 C 0.7459(3) 0.6627(3) 0.45352(18) 0.0631(11) Uani 1 1 d . . . . .
H49 H 0.694224 0.684362 0.466822 0.076 Uiso 1 1 calc R . . . .
C50 C 0.7660(3) 0.5606(3) 0.45085(15) 0.0526(9) Uani 1 1 d . . . . .
H50 H 0.730166 0.515989 0.465294 0.063 Uiso 1 1 calc R . . . .
C51 C 0.8358(2) 0.5221(2) 0.42812(12) 0.0396(7) Uani 1 1 d . . . . .
C52 C 0.8555(4) 0.3667(4) 0.50737(15) 0.0689(12) Uani 1 1 d . . . . .
H52A H 0.896165 0.413679 0.528424 0.103 Uiso 1 1 calc GR . . . .
H52B H 0.875389 0.300014 0.517456 0.103 Uiso 1 1 calc GR . . . .
H52C H 0.787891 0.376407 0.508782 0.103 Uiso 1 1 calc GR . . . .
C53 C 1.0014(3) 0.3578(3) 0.44476(18) 0.0643(11) Uani 1 1 d . . . . .
H53A H 1.005940 0.326699 0.414843 0.097 Uiso 1 1 calc GR . . . .
H53B H 1.027166 0.313372 0.471099 0.097 Uiso 1 1 calc GR . . . .
H53C H 1.038933 0.418576 0.448827 0.097 Uiso 1 1 calc GR . . . .
C54 C 0.7816(3) 0.2969(3) 0.40571(16) 0.0658(12) Uani 1 1 d . . . . .
H54A H 0.717500 0.327021 0.396657 0.099 Uiso 1 1 calc GR . . . .
H54B H 0.777622 0.237103 0.423830 0.099 Uiso 1 1 calc GR . . . .
H54C H 0.804537 0.280751 0.377162 0.099 Uiso 1 1 calc GR . . . .
C55 C 1.0302(2) 0.4327(3) 0.32885(13) 0.0466(8) Uani 1 1 d . . . . .
H55A H 1.043335 0.364827 0.340414 0.056 Uiso 1 1 calc R . . . .
H55B H 1.018151 0.431726 0.293844 0.056 Uiso 1 1 calc R . . . .
C56 C 1.2030(3) 0.4600(3) 0.33261(15) 0.0537(9) Uani 1 1 d . . . . .
H56A H 1.200637 0.483348 0.300013 0.064 Uiso 1 1 calc R . . . .
H56B H 1.203076 0.387594 0.332144 0.064 Uiso 1 1 calc R . . . .
C57 C 1.2967(2) 0.4969(3) 0.36593(14) 0.0463(8) Uani 1 1 d . . . . .
C58 C 1.3034(3) 0.5047(3) 0.41491(16) 0.0536(9) Uani 1 1 d . . . . .
H58 H 1.248699 0.490329 0.427451 0.064 Uiso 1 1 calc R . . . .
C59 C 1.3914(3) 0.5338(4) 0.44600(17) 0.0642(11) Uani 1 1 d . . . . .
H59 H 1.395464 0.537694 0.479103 0.077 Uiso 1 1 calc R . . . .
C60 C 1.4714(3) 0.5566(4) 0.4278(2) 0.0745(14) Uani 1 1 d . . . . .
H60 H 1.529532 0.577214 0.448476 0.089 Uiso 1 1 calc R . . . .
C61 C 1.4665(3) 0.5492(4) 0.3795(2) 0.0743(14) Uani 1 1 d . . . . .
H61 H 1.521865 0.563442 0.367403 0.089 Uiso 1 1 calc R . . . .
C62 C 1.3790(3) 0.5204(3) 0.34789(18) 0.0614(10) Uani 1 1 d . . . . .
H62 H 1.375668 0.516846 0.314836 0.074 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
Si1 C1 1.875(4) . ?
Si1 C2 1.870(4) . ?
Si1 C3 1.888(4) . ?
Si1 C4 1.897(3) . ?
N1 C31 1.159(8) . ?
N2 C14 1.452(5) . ?
N2 C16 1.458(4) . ?
N2 C17 1.457(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C4 C5 1.385(5) . ?
C4 C9 1.444(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.411(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.360(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.414(6) . ?
C8 C9 1.423(4) . ?
C8 C13 1.410(5) . ?
C9 C10 1.440(5) . ?
C10 C11 1.393(4) . ?
C10 C15 1.477(4) . ?
C11 C12 1.406(5) . ?
C11 C14 1.498(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.364(6) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.511(5) . ?
C15 C24 1.351(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C17 C18 1.503(5) . ?
C18 C19 1.379(6) . ?
C18 C23 1.381(6) . ?
C19 H19 0.9300 . ?
C19 C20 1.382(6) . ?
C20 H20 0.9300 . ?
C20 C21 1.363(8) . ?
C21 H21 0.9300 . ?
C21 C22 1.370(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.395(6) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.458(5) . ?
C25 C26 1.404(6) . ?
C25 C30 1.401(5) . ?
C26 H26 0.9300 . ?
C26 C27 1.371(6) . ?
C27 H27 0.9300 . ?
C27 C28 1.388(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.358(8) . ?
C29 H29 0.9300 . ?
C29 C30 1.382(6) . ?
C30 C31 1.446(7) . ?
Si2 C51 1.902(3) . ?
Si2 C52 1.876(4) . ?
Si2 C53 1.873(4) . ?
Si2 C54 1.874(4) . ?
N3 C32 1.139(7) . ?
N4 C43 1.455(4) . ?
N4 C55 1.462(4) . ?
N4 C56 1.463(4) . ?
C32 C33 1.439(7) . ?
C33 C34 1.388(5) . ?
C33 C38 1.420(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.356(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.391(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.376(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.392(6) . ?
C38 C39 1.452(5) . ?
C39 H39 0.9300 . ?
C39 C40 1.362(5) . ?
C40 C41 1.473(4) . ?
C40 C55 1.507(5) . ?
C41 C42 1.392(4) . ?
C41 C47 1.443(5) . ?
C42 C43 1.495(5) . ?
C42 C44 1.404(5) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44 0.9300 . ?
C44 C45 1.372(5) . ?
C45 H45 0.9300 . ?
C45 C46 1.418(5) . ?
C46 C47 1.421(4) . ?
C46 C48 1.409(5) . ?
C47 C51 1.448(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.378(6) . ?
C49 H49 0.9300 . ?
C49 C50 1.401(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.380(5) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C56 C57 1.513(5) . ?
C57 C58 1.376(6) . ?
C57 C62 1.390(5) . ?
C58 H58 0.9300 . ?
C58 C59 1.397(6) . ?
C59 H59 0.9300 . ?
C59 C60 1.362(7) . ?
C60 H60 0.9300 . ?
C60 C61 1.362(8) . ?
C61 H61 0.9300 . ?
C61 C62 1.397(6) . ?
C62 H62 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
C1 Si1 C3 105.9(2) . . ?
C1 Si1 C4 111.91(16) . . ?
C2 Si1 C1 112.7(2) . . ?
C2 Si1 C3 105.4(2) . . ?
C2 Si1 C4 113.55(18) . . ?
C3 Si1 C4 106.7(2) . . ?
C14 N2 C16 109.5(3) . . ?
C14 N2 C17 112.6(3) . . ?
C17 N2 C16 111.8(3) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Si1 C3 H3A 109.5 . . ?
Si1 C3 H3B 109.5 . . ?
Si1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 Si1 113.2(3) . . ?
C5 C4 C9 116.8(3) . . ?
C9 C4 Si1 128.9(2) . . ?
C4 C5 H5 118.3 . . ?
C4 C5 C6 123.4(4) . . ?
C6 C5 H5 118.3 . . ?
C5 C6 H6 120.4 . . ?
C7 C6 C5 119.2(4) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.4(4) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C9 120.0(3) . . ?
C13 C8 C7 119.0(3) . . ?
C13 C8 C9 121.0(3) . . ?
C8 C9 C4 118.9(3) . . ?
C8 C9 C10 116.8(3) . . ?
C10 C9 C4 124.3(3) . . ?
C9 C10 C15 124.5(3) . . ?
C11 C10 C9 119.0(3) . . ?
C11 C10 C15 115.8(3) . . ?
C10 C11 C12 121.3(3) . . ?
C10 C11 C14 118.2(3) . . ?
C12 C11 C14 120.5(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 C11 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C8 C13 H13 119.9 . . ?
C12 C13 C8 120.3(3) . . ?
C12 C13 H13 119.9 . . ?
N2 C14 C11 108.9(3) . . ?
N2 C14 H14A 109.9 . . ?
N2 C14 H14B 109.9 . . ?
C11 C14 H14A 109.9 . . ?
C11 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
C10 C15 C16 117.0(3) . . ?
C24 C15 C10 119.6(3) . . ?
C24 C15 C16 122.5(3) . . ?
N2 C16 C15 111.5(3) . . ?
N2 C16 H16A 109.3 . . ?
N2 C16 H16B 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
N2 C17 H17A 109.2 . . ?
N2 C17 H17B 109.2 . . ?
N2 C17 C18 111.9(3) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.2 . . ?
C18 C17 H17B 109.2 . . ?
C19 C18 C17 121.0(3) . . ?
C19 C18 C23 118.4(4) . . ?
C23 C18 C17 120.5(4) . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 120.9(4) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.9 . . ?
C20 C21 C22 120.2(4) . . ?
C22 C21 H21 119.9 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.6(4) . . ?
C23 C22 H22 120.2 . . ?
C18 C23 C22 120.6(5) . . ?
C18 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C15 C24 H24 114.1 . . ?
C15 C24 C25 131.8(3) . . ?
C25 C24 H24 114.1 . . ?
C26 C25 C24 125.8(3) . . ?
C30 C25 C24 119.7(4) . . ?
C30 C25 C26 114.6(4) . . ?
C25 C26 H26 118.7 . . ?
C27 C26 C25 122.6(4) . . ?
C27 C26 H26 118.7 . . ?
C26 C27 H27 119.8 . . ?
C26 C27 C28 120.4(6) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.2(5) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.1(5) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C31 118.2(4) . . ?
C29 C30 C25 123.1(5) . . ?
C29 C30 C31 118.6(4) . . ?
N1 C31 C30 178.9(6) . . ?
C52 Si2 C51 106.65(19) . . ?
C53 Si2 C51 112.88(17) . . ?
C53 Si2 C52 105.6(2) . . ?
C53 Si2 C54 112.9(2) . . ?
C54 Si2 C51 112.42(17) . . ?
C54 Si2 C52 105.7(2) . . ?
C43 N4 C55 110.2(3) . . ?
C43 N4 C56 112.9(3) . . ?
C55 N4 C56 111.2(3) . . ?
N3 C32 C33 179.1(6) . . ?
C34 C33 C32 118.1(4) . . ?
C34 C33 C38 121.5(5) . . ?
C38 C33 C32 120.4(4) . . ?
C33 C34 H34 119.7 . . ?
C35 C34 C33 120.6(5) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.6(4) . . ?
C36 C35 H35 120.2 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(5) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 118.9 . . ?
C36 C37 C38 122.3(4) . . ?
C38 C37 H37 118.9 . . ?
C33 C38 C39 117.6(4) . . ?
C37 C38 C33 115.9(4) . . ?
C37 C38 C39 126.5(3) . . ?
C38 C39 H39 114.5 . . ?
C40 C39 C38 131.0(3) . . ?
C40 C39 H39 114.5 . . ?
C39 C40 C41 117.9(3) . . ?
C39 C40 C55 123.9(3) . . ?
C41 C40 C55 117.3(3) . . ?
C42 C41 C40 116.2(3) . . ?
C42 C41 C47 118.9(3) . . ?
C47 C41 C40 124.0(3) . . ?
C41 C42 C43 118.1(3) . . ?
C41 C42 C44 121.3(3) . . ?
C44 C42 C43 120.6(3) . . ?
N4 C43 C42 108.7(3) . . ?
N4 C43 H43A 110.0 . . ?
N4 C43 H43B 110.0 . . ?
C42 C43 H43A 110.0 . . ?
C42 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
C42 C44 H44 120.1 . . ?
C45 C44 C42 119.9(3) . . ?
C45 C44 H44 120.1 . . ?
C44 C45 H45 119.8 . . ?
C44 C45 C46 120.5(3) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 C47 120.2(3) . . ?
C48 C46 C45 119.4(3) . . ?
C48 C46 C47 120.4(3) . . ?
C41 C47 C51 123.8(3) . . ?
C46 C47 C41 117.5(3) . . ?
C46 C47 C51 118.7(3) . . ?
C46 C48 H48 120.0 . . ?
C49 C48 C46 120.0(3) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.6 . . ?
C48 C49 C50 118.8(4) . . ?
C50 C49 H49 120.6 . . ?
C49 C50 H50 118.0 . . ?
C51 C50 C49 124.1(4) . . ?
C51 C50 H50 118.0 . . ?
C47 C51 Si2 127.9(2) . . ?
C50 C51 Si2 114.2(3) . . ?
C50 C51 C47 116.7(3) . . ?
Si2 C52 H52A 109.5 . . ?
Si2 C52 H52B 109.5 . . ?
Si2 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si2 C53 H53A 109.5 . . ?
Si2 C53 H53B 109.5 . . ?
Si2 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si2 C54 H54A 109.5 . . ?
Si2 C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N4 C55 C40 110.7(3) . . ?
N4 C55 H55A 109.5 . . ?
N4 C55 H55B 109.5 . . ?
C40 C55 H55A 109.5 . . ?
C40 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
N4 C56 H56A 109.4 . . ?
N4 C56 H56B 109.4 . . ?
N4 C56 C57 111.3(3) . . ?
H56A C56 H56B 108.0 . . ?
C57 C56 H56A 109.4 . . ?
C57 C56 H56B 109.4 . . ?
C58 C57 C56 120.7(3) . . ?
C58 C57 C62 118.6(4) . . ?
C62 C57 C56 120.6(4) . . ?
C57 C58 H58 119.6 . . ?
C57 C58 C59 120.8(4) . . ?
C59 C58 H58 119.6 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 C58 119.9(5) . . ?
C60 C59 H59 120.0 . . ?
C59 C60 H60 119.8 . . ?
C59 C60 C61 120.3(4) . . ?
C61 C60 H60 119.8 . . ?
C60 C61 H61 119.8 . . ?
C60 C61 C62 120.4(4) . . ?
C62 C61 H61 119.8 . . ?
C57 C62 C61 119.9(4) . . ?
C57 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?

_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 5.696
_oxdiff_exptl_absorpt_empirical_full_min 0.272
