# Supplementary Information (SI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_2939_auto
_database_code_depnum_ccdc_archive 'CCDC 2512874'
loop_
_audit_author_name
_audit_author_address
'Yi Tian Pan'
;South China University of Technology
China
;
_audit_update_record             
;
2025-12-03 deposited with the CCDC.	2026-03-11 downloaded from the CCDC.
;
_audit_creation_date             2024-11-13
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H54 N8 Si2'
_chemical_formula_sum            'C62 H54 N8 Si2'
_chemical_formula_weight         967.31
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Si'
_chemical_oxdiff_usercomment     'C H N Si'
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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   35.5088(4)
_cell_length_b                   6.14840(10)
_cell_length_c                   24.3111(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5307.65(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16591
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.3050
_cell_measurement_theta_min      2.4950
_shelx_estimated_absorpt_T_max   0.909
_shelx_estimated_absorpt_T_min   0.884
_exptl_absorpt_coefficient_mu    0.975
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            28198
_diffrn_reflns_point_group_measured_fraction_full 0.881
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.561
_diffrn_reflns_theta_min         2.489
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  47.00   0.50    6.05    --   48.05 -40.00  -2.00  142
  2  ω   -118.00 -34.00   0.50   22.00    -- -104.00 134.00  17.00  168
  3  ω   -118.00 -34.00   0.50   22.00    -- -104.00 134.00  17.00  168
  4  ω     35.00 118.00   0.50   22.00    --  104.75-134.00 -49.00  166
  5  ω     84.00 177.00   0.50   22.00    --  104.75  81.00 -45.00  186
  6  ω    -41.00  24.00   0.50    6.05    --  -48.05  38.00-150.00  130
  7  ω   -116.00 -70.00   0.50    6.05    --  -48.05-136.00 131.00   92
  8  ω    -64.00 -39.00   0.50   22.00    -- -104.00  57.00 -30.00   50
  9  ω    -62.00 -36.00   0.50   22.00    -- -104.00  57.00 150.00   52
 10  ω   -111.00 -48.00   0.50   22.00    -- -104.00 125.00   0.00  126
 11  ω     33.00  68.00   0.50   22.00    --  104.75 -57.00 -90.00   70
 12  ω     36.00 108.00   0.50   22.00    --  104.75-125.00-180.00  144
 13  ω     36.00  68.00   0.50   22.00    --  104.75 -57.00 -30.00   64
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0103845000
_diffrn_orient_matrix_UB_12      0.0333486000
_diffrn_orient_matrix_UB_13      0.0609434000
_diffrn_orient_matrix_UB_21      -0.0362098000
_diffrn_orient_matrix_UB_22      0.1198165000
_diffrn_orient_matrix_UB_23      -0.0173415000
_diffrn_orient_matrix_UB_31      -0.0215784000
_diffrn_orient_matrix_UB_32      -0.2173708000
_diffrn_orient_matrix_UB_33      -0.0002348000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.677
_reflns_Friedel_fraction_full    0.758
_reflns_Friedel_fraction_max     0.688
_reflns_number_gt                8716
_reflns_number_total             9294
_reflns_odcompleteness_completeness 99.84
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_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    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.038
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.41(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         9294
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0402
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.058
_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)+(0.0624P)²+1.0142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1011
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.59(3)
 0.41(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 N50(H50), N40(H40), C18(H18), C26(H26), C32(H32), C115(H115), C63(H63),
 C31(H31), C113(H113), C57(H57), C123(H123), C126(H126), C13(H13), C101(H101),
 C99(H99), C53(H53), C55(H55), C107(H107), C83(H83), C23(H23), C21(H21),
 C85(H85), C5(H5), C81(H81), C93(H93), C91(H91), C78(H78), C88(H88), C92(H92),
 C82(H82), C116(H116), C100(H100), C120(H120), C106(H106), C73(H73), C77(H77)
3.b Idealised Me refined as rotating group:
 C112(H11A,H11B,H11C), C104(H10A,H10B,H10C), C71(H71A,H71B,H71C), C67(H67A,
 H67B,H67C), C33(H33A,H33B,H33C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si34 Si 0.19242(2) 1.22961(12) 0.20845(3) 0.03088(17) Uani 1 1 d . . . . .
Si52 Si 0.55632(2) -0.52637(13) 0.79895(4) 0.03245(18) Uani 1 1 d . . . . .
N46 N 0.38387(6) -0.0838(3) 0.57716(10) 0.0246(4) Uani 1 1 d . . . . .
N50 N 0.41931(6) 0.2327(3) 0.54906(10) 0.0247(4) Uani 1 1 d . . . . .
H50 H 0.438911 0.212902 0.570634 0.030 Uiso 1 1 calc R U . . .
N36 N 0.21000(6) -0.4344(4) 0.51943(10) 0.0286(5) Uani 1 1 d . . . . .
N40 N 0.32536(6) 0.3388(3) 0.44603(10) 0.0239(4) Uani 1 1 d . . . . .
H40 H 0.305436 0.360366 0.425207 0.029 Uiso 1 1 calc R U . . .
N48 N 0.36158(6) 0.6525(3) 0.41711(9) 0.0247(4) Uani 1 1 d . . . . .
N38 N 0.44152(7) -0.0359(4) 0.62736(11) 0.0306(5) Uani 1 1 d . . . . .
N24 N 0.30266(6) 0.6214(4) 0.36931(10) 0.0280(5) Uani 1 1 d . . . . .
N14 N 0.53611(7) 1.0048(4) 0.48479(11) 0.0326(5) Uani 1 1 d . . . . .
C42 C 0.36359(7) 0.1885(4) 0.50758(11) 0.0227(5) Uani 1 1 d . . . . .
C66 C 0.38845(7) 0.0951(4) 0.54808(11) 0.0226(5) Uani 1 1 d . . . . .
C56 C 0.41613(7) 0.4056(4) 0.51246(11) 0.0226(5) Uani 1 1 d . . . . .
C62 C 0.41086(7) -0.1559(4) 0.61367(11) 0.0249(5) Uani 1 1 d . . . . .
C68 C 0.29895(7) 0.0065(4) 0.48897(11) 0.0241(5) Uani 1 1 d . . . . .
C58 C 0.33438(7) 0.7325(4) 0.38185(11) 0.0239(5) Uani 1 1 d . . . . .
C64 C 0.32888(7) 0.1648(4) 0.48241(11) 0.0230(5) Uani 1 1 d . . . . .
C44 C 0.38143(7) 0.3801(4) 0.48620(11) 0.0229(5) Uani 1 1 d . . . . .
C12 C 0.20392(7) -0.4899(5) 0.57538(12) 0.0285(5) Uani 1 1 d . . . . .
C16 C 0.35654(7) 0.4743(4) 0.44609(11) 0.0228(5) Uani 1 1 d . . . . .
C18 C 0.47117(7) 0.8944(4) 0.46793(12) 0.0283(5) Uani 1 1 d . . . . .
H18 H 0.467818 1.020082 0.445745 0.034 Uiso 1 1 calc R U . . .
C22 C 0.24018(7) -0.2901(4) 0.50705(12) 0.0264(5) Uani 1 1 d . . . . .
C26 C 0.48056(8) 0.5329(5) 0.53426(12) 0.0307(6) Uani 1 1 d . . . . .
H26 H 0.483707 0.410120 0.557527 0.037 Uiso 1 1 calc R U . . .
C30 C 0.18841(7) -0.5239(4) 0.47598(12) 0.0273(5) Uani 1 1 d . . . . .
C32 C 0.44191(7) 0.7487(4) 0.47383(12) 0.0264(5) Uani 1 1 d . . . . .
H32 H 0.418770 0.773852 0.455275 0.032 Uiso 1 1 calc R U . . .
C72 C 0.28129(7) 0.9248(4) 0.31456(11) 0.0262(5) Uani 1 1 d . . . . .
C74 C 0.44609(7) 0.5634(4) 0.50710(11) 0.0245(5) Uani 1 1 d . . . . .
C76 C 0.25203(8) 1.0231(4) 0.28095(12) 0.0283(5) Uani 1 1 d . . . . .
C115 C 0.27733(8) 0.7173(5) 0.33612(12) 0.0300(6) Uani 1 1 d . . . . .
H115 H 0.255299 0.637757 0.326838 0.036 Uiso 1 1 calc R U . . .
C63 C 0.40534(7) -0.3638(4) 0.63629(12) 0.0279(5) Uani 1 1 d . . . . .
H63 H 0.383216 -0.443834 0.627761 0.033 Uiso 1 1 calc R U . . .
C31 C 0.15075(8) -0.5845(4) 0.48373(13) 0.0315(6) Uani 1 1 d . . . . .
H31 H 0.138942 -0.560583 0.518265 0.038 Uiso 1 1 calc R U . . .
C113 C 0.34121(7) 0.9400(4) 0.35985(12) 0.0269(5) Uani 1 1 d . . . . .
H113 H 0.364130 1.013173 0.367866 0.032 Uiso 1 1 calc R U . . .
C117 C 0.49369(8) -0.4094(5) 0.71943(12) 0.0331(6) Uani 1 1 d . . . . .
C57 C 0.21038(8) -0.3347(5) 0.61606(13) 0.0320(6) Uani 1 1 d . . . . .
H57 H 0.218993 -0.193937 0.606025 0.038 Uiso 1 1 calc R U . . .
C123 C 0.31472(8) 1.0372(4) 0.32670(12) 0.0286(5) Uani 1 1 d . . . . .
H123 H 0.318963 1.178621 0.312210 0.034 Uiso 1 1 calc R U . . .
C125 C 0.55871(7) 1.0701(4) 0.52997(13) 0.0294(6) Uani 1 1 d . . . . .
C126 C 0.27567(7) -0.3234(4) 0.53027(12) 0.0261(5) Uani 1 1 d . . . . .
H126 H 0.279930 -0.448660 0.552278 0.031 Uiso 1 1 calc R U . . .
C13 C 0.26373(7) 0.0348(4) 0.46377(12) 0.0291(6) Uani 1 1 d . . . . .
H13 H 0.259829 0.155175 0.439950 0.035 Uiso 1 1 calc R U . . .
C97 C 0.50562(7) 0.8596(4) 0.49407(12) 0.0280(5) Uani 1 1 d . . . . .
C101 C 0.46659(8) -0.1212(5) 0.66194(13) 0.0327(6) Uani 1 1 d . . . . .
H101 H 0.487601 -0.034486 0.672110 0.039 Uiso 1 1 calc R U . . .
C99 C 0.23456(7) -0.1104(4) 0.47316(13) 0.0298(6) Uani 1 1 d . . . . .
H99 H 0.210712 -0.087290 0.456449 0.036 Uiso 1 1 calc R U . . .
C3 C 0.22829(8) 1.1051(5) 0.25392(13) 0.0336(6) Uani 1 1 d . . . . .
C53 C 0.30465(7) -0.1779(4) 0.52187(12) 0.0255(5) Uani 1 1 d . . . . .
H53 H 0.328514 -0.202620 0.538389 0.031 Uiso 1 1 calc R U . . .
C109 C 0.46396(8) -0.3299(5) 0.68417(12) 0.0290(6) Uani 1 1 d . . . . .
C55 C 0.51004(8) 0.6776(5) 0.52791(13) 0.0326(6) Uani 1 1 d . . . . .
H55 H 0.533209 0.653366 0.546467 0.039 Uiso 1 1 calc R U . . .
C107 C 0.54151(8) 0.9019(5) 0.38817(13) 0.0344(6) Uani 1 1 d . . . . .
H107 H 0.531690 0.762277 0.396845 0.041 Uiso 1 1 calc R U . . .
C27 C 0.54583(7) 1.0559(5) 0.42948(13) 0.0303(6) Uani 1 1 d . . . . .
C83 C 0.20444(8) -0.5546(5) 0.42425(13) 0.0318(6) Uani 1 1 d . . . . .
H83 H 0.229618 -0.509047 0.417741 0.038 Uiso 1 1 calc R U . . .
C23 C 0.54204(9) 1.1069(5) 0.58122(14) 0.0363(6) Uani 1 1 d . . . . .
H23 H 0.515674 1.087022 0.585579 0.044 Uiso 1 1 calc R U . . .
C21 C 0.43199(8) -0.4510(5) 0.67073(12) 0.0303(6) Uani 1 1 d . . . . .
H21 H 0.428694 -0.593054 0.685344 0.036 Uiso 1 1 calc R U . . .
C85 C 0.18519(10) -0.7426(6) 0.64594(16) 0.0445(8) Uani 1 1 d . . . . .
H85 H 0.176225 -0.882384 0.656253 0.053 Uiso 1 1 calc R U . . .
C5 C 0.20438(9) -0.3835(6) 0.67086(14) 0.0410(7) Uani 1 1 d . . . . .
H5 H 0.209083 -0.276906 0.698299 0.049 Uiso 1 1 calc R U . . .
C81 C 0.55138(9) 0.9502(6) 0.33447(15) 0.0422(7) Uani 1 1 d . . . . .
H81 H 0.547923 0.844846 0.306327 0.051 Uiso 1 1 calc R U . . .
C93 C 0.18403(10) -0.6509(6) 0.38218(14) 0.0427(7) Uani 1 1 d . . . . .
H93 H 0.195422 -0.672632 0.347255 0.051 Uiso 1 1 calc R U . . .
C41 C 0.51886(9) -0.4627(5) 0.74901(14) 0.0365(7) Uani 1 1 d . . . . .
C91 C 0.13079(9) -0.6788(5) 0.44131(15) 0.0396(7) Uani 1 1 d . . . . .
H91 H 0.105265 -0.718995 0.447085 0.048 Uiso 1 1 calc R U . . .
C78 C 0.56020(9) 1.2608(5) 0.41636(15) 0.0395(7) Uani 1 1 d . . . . .
H78 H 0.562922 1.368553 0.444073 0.047 Uiso 1 1 calc R U . . .
C88 C 0.19178(8) -0.6967(5) 0.59068(14) 0.0354(6) Uani 1 1 d . . . . .
H88 H 0.188030 -0.805858 0.563569 0.043 Uiso 1 1 calc R U . . .
C92 C 0.19150(9) -0.5878(6) 0.68579(15) 0.0461(8) Uani 1 1 d . . . . .
H92 H 0.187043 -0.620904 0.723393 0.055 Uiso 1 1 calc R U . . .
C82 C 0.59753(8) 1.0995(5) 0.52429(14) 0.0354(6) Uani 1 1 d . . . . .
H82 H 0.609307 1.077175 0.489657 0.042 Uiso 1 1 calc R U . . .
C116 C 0.57046(10) 1.3055(6) 0.36243(16) 0.0463(8) Uani 1 1 d . . . . .
H116 H 0.580503 1.444241 0.353467 0.056 Uiso 1 1 calc R U . . .
C100 C 0.56629(9) 1.1518(6) 0.32182(15) 0.0460(8) Uani 1 1 d . . . . .
H100 H 0.573640 1.184019 0.285140 0.055 Uiso 1 1 calc R U . . .
C120 C 0.14707(10) -0.7158(6) 0.39075(16) 0.0467(8) Uani 1 1 d . . . . .
H120 H 0.133228 -0.784759 0.362221 0.056 Uiso 1 1 calc R U . . .
C106 C 0.56354(11) 1.1720(6) 0.62547(16) 0.0496(8) Uani 1 1 d . . . . .
H106 H 0.551898 1.198498 0.660011 0.059 Uiso 1 1 calc R U . . .
C112 C 0.54371(11) -0.3868(6) 0.86427(14) 0.0451(8) Uani 1 1 d . . . . .
H11A H 0.537806 -0.234019 0.856695 0.068 Uiso 1 1 calc R U . . .
H11B H 0.564968 -0.395007 0.889886 0.068 Uiso 1 1 calc R U . . .
H11C H 0.521694 -0.457889 0.880650 0.068 Uiso 1 1 calc R U . . .
C104 C 0.55742(10) -0.8253(6) 0.80808(19) 0.0498(9) Uani 1 1 d . . . . .
H10A H 0.532068 -0.877703 0.816933 0.075 Uiso 1 1 calc R U . . .
H10B H 0.574652 -0.862361 0.838137 0.075 Uiso 1 1 calc R U . . .
H10C H 0.566115 -0.894029 0.773999 0.075 Uiso 1 1 calc R U . . .
C73 C 0.61880(9) 1.1618(5) 0.56959(16) 0.0434(8) Uani 1 1 d . . . . .
H73 H 0.645264 1.178794 0.565772 0.052 Uiso 1 1 calc R U . . .
C77 C 0.60234(11) 1.1990(6) 0.61967(17) 0.0514(9) Uani 1 1 d . . . . .
H77 H 0.617221 1.242821 0.650188 0.062 Uiso 1 1 calc R U . . .
C71 C 0.19231(11) 1.5295(5) 0.2196(2) 0.0559(10) Uani 1 1 d . . . . .
H71A H 0.182763 1.561517 0.256575 0.084 Uiso 1 1 calc R U . . .
H71B H 0.176087 1.598993 0.192167 0.084 Uiso 1 1 calc R U . . .
H71C H 0.218025 1.585585 0.216033 0.084 Uiso 1 1 calc R U . . .
C67 C 0.14546(9) 1.1128(6) 0.22543(16) 0.0441(8) Uani 1 1 d . . . . .
H67A H 0.147094 0.953723 0.225722 0.066 Uiso 1 1 calc R U . . .
H67B H 0.127052 1.158946 0.197749 0.066 Uiso 1 1 calc R U . . .
H67C H 0.137502 1.164355 0.261767 0.066 Uiso 1 1 calc R U . . .
C33 C 0.60213(9) -0.4241(6) 0.77249(18) 0.0494(8) Uani 1 1 d . . . . .
H33A H 0.608415 -0.499751 0.738213 0.074 Uiso 1 1 calc R U . . .
H33B H 0.621854 -0.451210 0.799835 0.074 Uiso 1 1 calc R U . . .
H33C H 0.600259 -0.267557 0.765469 0.074 Uiso 1 1 calc R U . . .
C1 C 0.20567(10) 1.1648(7) 0.13638(15) 0.0496(8) Uani 1 1 d . . . . .
H1A H 0.230713 1.224221 0.128543 0.074 Uiso 1 1 calc R U . . .
H1B H 0.187246 1.229309 0.111197 0.074 Uiso 1 1 calc R U . . .
H1C H 0.206053 1.006646 0.131385 0.074 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
Si34 C3 1.852(3) . ?
Si34 C71 1.864(4) . ?
Si34 C67 1.862(3) . ?
Si34 C1 1.857(4) . ?
Si52 C41 1.843(3) . ?
Si52 C112 1.860(4) . ?
Si52 C104 1.852(3) . ?
Si52 C33 1.859(4) . ?
N46 C66 1.317(3) . ?
N46 C62 1.379(3) . ?
N50 H50 0.8800 . ?
N50 C66 1.385(3) . ?
N50 C56 1.391(3) . ?
N36 C12 1.419(4) . ?
N36 C22 1.424(3) . ?
N36 C30 1.416(4) . ?
N40 H40 0.8800 . ?
N40 C64 1.394(3) . ?
N40 C16 1.386(3) . ?
N48 C58 1.382(3) . ?
N48 C16 1.315(3) . ?
N38 C62 1.356(4) . ?
N38 C101 1.332(4) . ?
N24 C58 1.352(3) . ?
N24 C115 1.344(4) . ?
N14 C125 1.418(4) . ?
N14 C97 1.421(3) . ?
N14 C27 1.423(4) . ?
C42 C66 1.442(4) . ?
C42 C64 1.384(4) . ?
C42 C44 1.435(3) . ?
C56 C44 1.396(4) . ?
C56 C74 1.446(4) . ?
C62 C63 1.406(4) . ?
C68 C64 1.450(4) . ?
C68 C13 1.403(4) . ?
C68 C53 1.402(4) . ?
C58 C113 1.405(4) . ?
C44 C16 1.438(4) . ?
C12 C57 1.393(4) . ?
C12 C88 1.393(4) . ?
C18 H18 0.9500 . ?
C18 C32 1.379(4) . ?
C18 C97 1.395(4) . ?
C22 C126 1.396(4) . ?
C22 C99 1.392(4) . ?
C26 H26 0.9500 . ?
C26 C74 1.403(4) . ?
C26 C55 1.382(4) . ?
C30 C31 1.401(4) . ?
C30 C83 1.393(4) . ?
C32 H32 0.9500 . ?
C32 C74 1.405(4) . ?
C72 C76 1.454(4) . ?
C72 C115 1.386(4) . ?
C72 C123 1.405(4) . ?
C76 C3 1.181(4) . ?
C115 H115 0.9500 . ?
C63 H63 0.9500 . ?
C63 C21 1.372(4) . ?
C31 H31 0.9500 . ?
C31 C91 1.379(4) . ?
C113 H113 0.9500 . ?
C113 C123 1.376(4) . ?
C117 C109 1.445(4) . ?
C117 C41 1.193(4) . ?
C57 H57 0.9500 . ?
C57 C5 1.382(5) . ?
C123 H123 0.9500 . ?
C125 C23 1.398(4) . ?
C125 C82 1.397(4) . ?
C126 H126 0.9500 . ?
C126 C53 1.379(4) . ?
C13 H13 0.9500 . ?
C13 C99 1.386(4) . ?
C97 C55 1.398(4) . ?
C101 H101 0.9500 . ?
C101 C109 1.395(4) . ?
C99 H99 0.9500 . ?
C53 H53 0.9500 . ?
C109 C21 1.396(4) . ?
C55 H55 0.9500 . ?
C107 H107 0.9500 . ?
C107 C27 1.389(4) . ?
C107 C81 1.384(5) . ?
C27 C78 1.396(4) . ?
C83 H83 0.9500 . ?
C83 C93 1.387(5) . ?
C23 H23 0.9500 . ?
C23 C106 1.379(5) . ?
C21 H21 0.9500 . ?
C85 H85 0.9500 . ?
C85 C88 1.392(5) . ?
C85 C92 1.377(6) . ?
C5 H5 0.9500 . ?
C5 C92 1.385(5) . ?
C81 H81 0.9500 . ?
C81 C100 1.383(5) . ?
C93 H93 0.9500 . ?
C93 C120 1.387(5) . ?
C91 H91 0.9500 . ?
C91 C120 1.377(6) . ?
C78 H78 0.9500 . ?
C78 C116 1.388(5) . ?
C88 H88 0.9500 . ?
C92 H92 0.9500 . ?
C82 H82 0.9500 . ?
C82 C73 1.389(5) . ?
C116 H116 0.9500 . ?
C116 C100 1.375(6) . ?
C100 H100 0.9500 . ?
C120 H120 0.9500 . ?
C106 H106 0.9500 . ?
C106 C77 1.395(6) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 0.9800 . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C73 H73 0.9500 . ?
C73 C77 1.370(6) . ?
C77 H77 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Si34 C71 108.86(15) . . ?
C3 Si34 C67 108.91(15) . . ?
C3 Si34 C1 107.46(15) . . ?
C67 Si34 C71 110.32(18) . . ?
C1 Si34 C71 110.5(2) . . ?
C1 Si34 C67 110.69(17) . . ?
C41 Si52 C112 106.90(16) . . ?
C41 Si52 C104 107.75(16) . . ?
C41 Si52 C33 109.38(17) . . ?
C104 Si52 C112 111.14(19) . . ?
C104 Si52 C33 111.02(18) . . ?
C33 Si52 C112 110.51(19) . . ?
C66 N46 C62 121.9(2) . . ?
C66 N50 H50 123.5 . . ?
C66 N50 C56 113.1(2) . . ?
C56 N50 H50 123.5 . . ?
C12 N36 C22 117.8(2) . . ?
C30 N36 C12 122.6(2) . . ?
C30 N36 C22 119.5(2) . . ?
C64 N40 H40 123.5 . . ?
C16 N40 H40 123.5 . . ?
C16 N40 C64 112.9(2) . . ?
C16 N48 C58 122.3(2) . . ?
C101 N38 C62 118.5(2) . . ?
C115 N24 C58 118.1(2) . . ?
C125 N14 C97 119.1(2) . . ?
C125 N14 C27 122.1(2) . . ?
C97 N14 C27 118.3(2) . . ?
C64 C42 C66 143.7(2) . . ?
C64 C42 C44 108.6(2) . . ?
C44 C42 C66 107.7(2) . . ?
N46 C66 N50 126.8(2) . . ?
N46 C66 C42 128.6(2) . . ?
N50 C66 C42 104.6(2) . . ?
N50 C56 C44 106.2(2) . . ?
N50 C56 C74 120.7(2) . . ?
C44 C56 C74 133.1(2) . . ?
N46 C62 C63 116.6(2) . . ?
N38 C62 N46 122.7(2) . . ?
N38 C62 C63 120.7(2) . . ?
C13 C68 C64 121.4(2) . . ?
C53 C68 C64 120.0(2) . . ?
C53 C68 C13 118.6(2) . . ?
N48 C58 C113 116.0(2) . . ?
N24 C58 N48 122.9(2) . . ?
N24 C58 C113 121.1(2) . . ?
N40 C64 C68 121.3(2) . . ?
C42 C64 N40 106.2(2) . . ?
C42 C64 C68 132.4(2) . . ?
C42 C44 C16 107.8(2) . . ?
C56 C44 C42 108.4(2) . . ?
C56 C44 C16 143.8(2) . . ?
C57 C12 N36 119.4(3) . . ?
C88 C12 N36 121.5(3) . . ?
C88 C12 C57 119.1(3) . . ?
N40 C16 C44 104.5(2) . . ?
N48 C16 N40 127.5(2) . . ?
N48 C16 C44 128.0(2) . . ?
C32 C18 H18 119.5 . . ?
C32 C18 C97 120.9(3) . . ?
C97 C18 H18 119.5 . . ?
C126 C22 N36 120.2(2) . . ?
C99 C22 N36 120.8(2) . . ?
C99 C22 C126 119.0(2) . . ?
C74 C26 H26 119.3 . . ?
C55 C26 H26 119.3 . . ?
C55 C26 C74 121.5(3) . . ?
C31 C30 N36 121.3(3) . . ?
C83 C30 N36 120.3(2) . . ?
C83 C30 C31 118.4(3) . . ?
C18 C32 H32 119.8 . . ?
C18 C32 C74 120.5(2) . . ?
C74 C32 H32 119.8 . . ?
C115 C72 C76 121.5(2) . . ?
C115 C72 C123 117.3(2) . . ?
C123 C72 C76 121.2(2) . . ?
C26 C74 C56 120.6(2) . . ?
C26 C74 C32 118.1(2) . . ?
C32 C74 C56 121.2(2) . . ?
C3 C76 C72 179.3(3) . . ?
N24 C115 C72 124.2(2) . . ?
N24 C115 H115 117.9 . . ?
C72 C115 H115 117.9 . . ?
C62 C63 H63 120.1 . . ?
C21 C63 C62 119.9(3) . . ?
C21 C63 H63 120.1 . . ?
C30 C31 H31 119.9 . . ?
C91 C31 C30 120.1(3) . . ?
C91 C31 H31 119.9 . . ?
C58 C113 H113 120.0 . . ?
C123 C113 C58 120.0(2) . . ?
C123 C113 H113 120.0 . . ?
C41 C117 C109 176.2(3) . . ?
C12 C57 H57 119.7 . . ?
C5 C57 C12 120.7(3) . . ?
C5 C57 H57 119.7 . . ?
C72 C123 H123 120.4 . . ?
C113 C123 C72 119.2(2) . . ?
C113 C123 H123 120.4 . . ?
C23 C125 N14 119.8(3) . . ?
C82 C125 N14 121.2(3) . . ?
C82 C125 C23 119.0(3) . . ?
C22 C126 H126 119.4 . . ?
C53 C126 C22 121.2(2) . . ?
C53 C126 H126 119.4 . . ?
C68 C13 H13 119.5 . . ?
C99 C13 C68 120.9(3) . . ?
C99 C13 H13 119.5 . . ?
C18 C97 N14 120.0(2) . . ?
C18 C97 C55 119.3(2) . . ?
C55 C97 N14 120.7(2) . . ?
N38 C101 H101 117.9 . . ?
N38 C101 C109 124.2(3) . . ?
C109 C101 H101 117.9 . . ?
C22 C99 H99 120.0 . . ?
C13 C99 C22 120.1(2) . . ?
C13 C99 H99 120.0 . . ?
C76 C3 Si34 177.1(3) . . ?
C68 C53 H53 120.0 . . ?
C126 C53 C68 120.1(2) . . ?
C126 C53 H53 120.0 . . ?
C101 C109 C117 119.5(3) . . ?
C101 C109 C21 117.0(3) . . ?
C21 C109 C117 123.5(3) . . ?
C26 C55 C97 119.7(2) . . ?
C26 C55 H55 120.1 . . ?
C97 C55 H55 120.1 . . ?
C27 C107 H107 119.7 . . ?
C81 C107 H107 119.7 . . ?
C81 C107 C27 120.5(3) . . ?
C107 C27 N14 120.4(3) . . ?
C107 C27 C78 119.4(3) . . ?
C78 C27 N14 120.2(3) . . ?
C30 C83 H83 119.7 . . ?
C93 C83 C30 120.7(3) . . ?
C93 C83 H83 119.7 . . ?
C125 C23 H23 119.7 . . ?
C106 C23 C125 120.5(3) . . ?
C106 C23 H23 119.7 . . ?
C63 C21 C109 119.7(3) . . ?
C63 C21 H21 120.2 . . ?
C109 C21 H21 120.2 . . ?
C88 C85 H85 119.6 . . ?
C92 C85 H85 119.6 . . ?
C92 C85 C88 120.7(3) . . ?
C57 C5 H5 120.0 . . ?
C57 C5 C92 120.0(3) . . ?
C92 C5 H5 120.0 . . ?
C107 C81 H81 120.0 . . ?
C100 C81 C107 119.9(3) . . ?
C100 C81 H81 120.0 . . ?
C83 C93 H93 119.8 . . ?
C83 C93 C120 120.4(3) . . ?
C120 C93 H93 119.8 . . ?
C117 C41 Si52 174.9(3) . . ?
C31 C91 H91 119.3 . . ?
C120 C91 C31 121.4(3) . . ?
C120 C91 H91 119.3 . . ?
C27 C78 H78 120.3 . . ?
C116 C78 C27 119.4(3) . . ?
C116 C78 H78 120.3 . . ?
C12 C88 H88 120.2 . . ?
C85 C88 C12 119.7(3) . . ?
C85 C88 H88 120.2 . . ?
C85 C92 C5 119.8(3) . . ?
C85 C92 H92 120.1 . . ?
C5 C92 H92 120.1 . . ?
C125 C82 H82 120.2 . . ?
C73 C82 C125 119.6(3) . . ?
C73 C82 H82 120.2 . . ?
C78 C116 H116 119.5 . . ?
C100 C116 C78 120.9(3) . . ?
C100 C116 H116 119.5 . . ?
C81 C100 H100 120.1 . . ?
C116 C100 C81 119.9(3) . . ?
C116 C100 H100 120.1 . . ?
C93 C120 H120 120.5 . . ?
C91 C120 C93 118.9(3) . . ?
C91 C120 H120 120.5 . . ?
C23 C106 H106 119.9 . . ?
C23 C106 C77 120.2(4) . . ?
C77 C106 H106 119.9 . . ?
Si52 C112 H11A 109.5 . . ?
Si52 C112 H11B 109.5 . . ?
Si52 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
Si52 C104 H10A 109.5 . . ?
Si52 C104 H10B 109.5 . . ?
Si52 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C82 C73 H73 119.4 . . ?
C77 C73 C82 121.2(3) . . ?
C77 C73 H73 119.4 . . ?
C106 C77 H77 120.3 . . ?
C73 C77 C106 119.4(3) . . ?
C73 C77 H77 120.3 . . ?
Si34 C71 H71A 109.5 . . ?
Si34 C71 H71B 109.5 . . ?
Si34 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
Si34 C67 H67A 109.5 . . ?
Si34 C67 H67B 109.5 . . ?
Si34 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
Si52 C33 H33A 109.5 . . ?
Si52 C33 H33B 109.5 . . ?
Si52 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si34 C1 H1A 109.5 . . ?
Si34 C1 H1B 109.5 . . ?
Si34 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
N46 C62 C63 C21 176.7(3) . . . . ?
N50 C56 C44 C42 0.0(3) . . . . ?
N50 C56 C44 C16 179.2(3) . . . . ?
N50 C56 C74 C26 6.9(4) . . . . ?
N50 C56 C74 C32 -174.5(2) . . . . ?
N36 C12 C57 C5 179.4(3) . . . . ?
N36 C12 C88 C85 -178.3(3) . . . . ?
N36 C22 C126 C53 -175.6(3) . . . . ?
N36 C22 C99 C13 176.7(3) . . . . ?
N36 C30 C31 C91 -177.5(3) . . . . ?
N36 C30 C83 C93 177.1(3) . . . . ?
N48 C58 C113 C123 -176.5(2) . . . . ?
N38 C62 C63 C21 -2.9(4) . . . . ?
N38 C101 C109 C117 177.3(3) . . . . ?
N38 C101 C109 C21 -2.9(5) . . . . ?
N24 C58 C113 C123 2.6(4) . . . . ?
N14 C125 C23 C106 -179.5(3) . . . . ?
N14 C125 C82 C73 -179.5(3) . . . . ?
N14 C97 C55 C26 -176.9(3) . . . . ?
N14 C27 C78 C116 178.3(3) . . . . ?
C42 C44 C16 N40 0.9(3) . . . . ?
C42 C44 C16 N48 179.0(3) . . . . ?
C66 N46 C62 N38 8.5(4) . . . . ?
C66 N46 C62 C63 -171.1(2) . . . . ?
C66 N50 C56 C44 0.1(3) . . . . ?
C66 N50 C56 C74 -178.7(2) . . . . ?
C66 C42 C64 N40 178.4(3) . . . . ?
C66 C42 C64 C68 0.1(6) . . . . ?
C66 C42 C44 C56 -0.1(3) . . . . ?
C66 C42 C44 C16 -179.6(2) . . . . ?
C56 N50 C66 N46 178.4(2) . . . . ?
C56 N50 C66 C42 -0.1(3) . . . . ?
C56 C44 C16 N40 -178.3(4) . . . . ?
C56 C44 C16 N48 -0.2(6) . . . . ?
C62 N46 C66 N50 0.1(4) . . . . ?
C62 N46 C66 C42 178.3(3) . . . . ?
C62 N38 C101 C109 1.7(5) . . . . ?
C62 C63 C21 C109 1.7(4) . . . . ?
C68 C13 C99 C22 -1.4(4) . . . . ?
C58 N48 C16 N40 1.4(4) . . . . ?
C58 N48 C16 C44 -176.4(2) . . . . ?
C58 N24 C115 C72 -1.2(4) . . . . ?
C58 C113 C123 C72 -1.1(4) . . . . ?
C64 N40 C16 N48 -179.0(2) . . . . ?
C64 N40 C16 C44 -0.8(3) . . . . ?
C64 C42 C66 N46 3.3(6) . . . . ?
C64 C42 C66 N50 -178.2(4) . . . . ?
C64 C42 C44 C56 178.9(2) . . . . ?
C64 C42 C44 C16 -0.6(3) . . . . ?
C64 C68 C13 C99 -175.8(3) . . . . ?
C64 C68 C53 C126 176.9(3) . . . . ?
C44 C42 C66 N46 -178.4(3) . . . . ?
C44 C42 C66 N50 0.1(3) . . . . ?
C44 C42 C64 N40 0.1(3) . . . . ?
C44 C42 C64 C68 -178.2(3) . . . . ?
C44 C56 C74 C26 -171.6(3) . . . . ?
C44 C56 C74 C32 7.1(5) . . . . ?
C12 N36 C22 C126 47.1(4) . . . . ?
C12 N36 C22 C99 -130.9(3) . . . . ?
C12 N36 C30 C31 30.7(4) . . . . ?
C12 N36 C30 C83 -148.9(3) . . . . ?
C12 C57 C5 C92 -0.6(5) . . . . ?
C16 N40 C64 C42 0.5(3) . . . . ?
C16 N40 C64 C68 179.0(2) . . . . ?
C16 N48 C58 N24 -8.3(4) . . . . ?
C16 N48 C58 C113 170.9(2) . . . . ?
C18 C32 C74 C56 -178.1(3) . . . . ?
C18 C32 C74 C26 0.6(4) . . . . ?
C18 C97 C55 C26 1.1(5) . . . . ?
C22 N36 C12 C57 35.1(4) . . . . ?
C22 N36 C12 C88 -144.6(3) . . . . ?
C22 N36 C30 C31 -152.1(3) . . . . ?
C22 N36 C30 C83 28.3(4) . . . . ?
C22 C126 C53 C68 -0.7(4) . . . . ?
C30 N36 C12 C57 -147.6(3) . . . . ?
C30 N36 C12 C88 32.7(4) . . . . ?
C30 N36 C22 C126 -130.2(3) . . . . ?
C30 N36 C22 C99 51.8(4) . . . . ?
C30 C31 C91 C120 0.1(5) . . . . ?
C30 C83 C93 C120 0.8(5) . . . . ?
C32 C18 C97 N14 176.2(3) . . . . ?
C32 C18 C97 C55 -1.8(4) . . . . ?
C74 C56 C44 C42 178.6(3) . . . . ?
C74 C56 C44 C16 -2.2(6) . . . . ?
C74 C26 C55 C97 0.5(5) . . . . ?
C76 C72 C115 N24 -177.1(3) . . . . ?
C76 C72 C123 C113 178.3(3) . . . . ?
C115 N24 C58 N48 177.6(3) . . . . ?
C115 N24 C58 C113 -1.5(4) . . . . ?
C115 C72 C123 C113 -1.4(4) . . . . ?
C31 C30 C83 C93 -2.6(4) . . . . ?
C31 C91 C120 C93 -1.8(5) . . . . ?
C117 C109 C21 C63 -179.1(3) . . . . ?
C57 C12 C88 C85 2.0(4) . . . . ?
C57 C5 C92 C85 0.8(5) . . . . ?
C123 C72 C115 N24 2.6(4) . . . . ?
C125 N14 C97 C18 138.1(3) . . . . ?
C125 N14 C97 C55 -44.0(4) . . . . ?
C125 N14 C27 C107 138.4(3) . . . . ?
C125 N14 C27 C78 -40.9(4) . . . . ?
C125 C23 C106 C77 -0.8(5) . . . . ?
C125 C82 C73 C77 -1.3(5) . . . . ?
C126 C22 C99 C13 -1.3(4) . . . . ?
C13 C68 C64 N40 -7.2(4) . . . . ?
C13 C68 C64 C42 170.9(3) . . . . ?
C13 C68 C53 C126 -1.9(4) . . . . ?
C97 N14 C125 C23 -37.3(4) . . . . ?
C97 N14 C125 C82 143.0(3) . . . . ?
C97 N14 C27 C107 -33.0(4) . . . . ?
C97 N14 C27 C78 147.7(3) . . . . ?
C97 C18 C32 C74 0.9(4) . . . . ?
C101 N38 C62 N46 -178.3(3) . . . . ?
C101 N38 C62 C63 1.2(4) . . . . ?
C101 C109 C21 C63 1.1(4) . . . . ?
C99 C22 C126 C53 2.4(4) . . . . ?
C53 C68 C64 N40 173.9(2) . . . . ?
C53 C68 C64 C42 -7.9(5) . . . . ?
C53 C68 C13 C99 3.0(4) . . . . ?
C55 C26 C74 C56 177.4(3) . . . . ?
C55 C26 C74 C32 -1.3(4) . . . . ?
C107 C27 C78 C116 -1.0(5) . . . . ?
C107 C81 C100 C116 -1.5(5) . . . . ?
C27 N14 C125 C23 151.3(3) . . . . ?
C27 N14 C125 C82 -28.4(4) . . . . ?
C27 N14 C97 C18 -50.2(4) . . . . ?
C27 N14 C97 C55 127.7(3) . . . . ?
C27 C107 C81 C100 1.1(5) . . . . ?
C27 C78 C116 C100 0.7(5) . . . . ?
C83 C30 C31 C91 2.1(4) . . . . ?
C83 C93 C120 C91 1.4(5) . . . . ?
C23 C125 C82 C73 0.9(4) . . . . ?
C23 C106 C77 C73 0.4(6) . . . . ?
C81 C107 C27 N14 -179.2(3) . . . . ?
C81 C107 C27 C78 0.1(4) . . . . ?
C78 C116 C100 C81 0.6(5) . . . . ?
C88 C12 C57 C5 -0.9(4) . . . . ?
C88 C85 C92 C5 0.3(5) . . . . ?
C92 C85 C88 C12 -1.8(5) . . . . ?
C82 C125 C23 C106 0.2(5) . . . . ?
C82 C73 C77 C106 0.6(6) . . . . ?

_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 1.492
_oxdiff_exptl_absorpt_empirical_full_min 0.499
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.59(3)
2 0.41(3)

####################################################################### 
# 
# 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_69042
_database_code_depnum_ccdc_archive 'CCDC 2512875'
loop_
_audit_author_name
_audit_author_address
'Yi Tian Pan'
;South China University of Technology
China
;
_audit_update_record             
;
2025-12-03 deposited with the CCDC.	2026-03-11 downloaded from the CCDC.
;
_audit_creation_date             2025-07-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H52 B2 F4 N8 Si2'
_chemical_formula_sum            'C62 H52 B2 F4 N8 Si2'
_chemical_formula_weight         1062.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N B F Si'
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.0962(3)
_cell_length_b                   13.0952(4)
_cell_length_c                   28.1636(8)
_cell_angle_alpha                78.261(3)
_cell_angle_beta                 83.438(3)
_cell_angle_gamma                85.989(3)
_cell_volume                     2900.99(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14514
_cell_measurement_temperature    100.4(9)
_cell_measurement_theta_max      73.9310
_cell_measurement_theta_min      3.2050
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.035
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light black'
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            31627
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.270
_diffrn_reflns_theta_min         3.222
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.4(9)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  31.22   0.38    0.15    --  -42.74  38.00-180.00  119
  2  ω    -15.00  33.26   0.38    0.15    --  -42.74  38.00-150.00  127
  3  ω    -14.00  30.08   0.38    0.15    --  -42.74  38.00 -30.00  116
  4  ω    -14.00  32.36   0.38    0.15    --  -42.74  38.00  60.00  122
  5  ω     -1.00  29.02   0.38    0.15    --  -42.74  38.00 150.00   79
  6  ω    -33.00  17.16   0.38    0.15    --   42.74 -38.00   0.00  132
  7  ω    -31.00  16.12   0.38    0.15    --   42.74 -38.00  30.00  124
  8  ω    -24.00  20.08   0.38    0.15    --   42.74 -38.00-120.00  116
  9  ω    102.00 128.22   0.38    0.35    --  107.57 136.00-113.00   69
 10  ω    111.00 146.72   0.38    0.35    --  107.57 135.00  67.00   94
 11  ω     39.00  64.08   0.38    0.35    --  107.57-126.00  90.00   66
 12  ω     56.00  96.28   0.38    0.15    --   42.74-135.00   1.00  106
 13  ω     43.00  89.36   0.38    0.15    --   42.74-136.00-178.00  122
 14  ω     73.00 100.36   0.38    0.35    --  107.57-136.00-178.00   72
 15  ω     44.00  70.22   0.38    0.35    --  107.57-135.00   1.00   69
 16  ω     34.00  59.08   0.38    0.35    --  107.57 -77.00   0.00   66
 17  ω     34.00  59.08   0.38    0.35    --  107.57 -77.00 150.00   66
 18  ω     98.00 163.36   0.38    0.35    --  107.57  30.00 150.00  172
 19  ω     93.00 136.70   0.38    0.35    --  107.57  15.00 120.00  115
 20  ω    105.00 135.78   0.38    0.35    --  107.57  15.00  60.00   81
 21  ω    101.00 136.72   0.38    0.35    --  107.57  15.00  30.00   94
 22  ω     38.00  73.72   0.38    0.35    --  107.57 -77.00-120.00   94
 23  ω    -65.00 -13.70   0.38    0.15    --  -42.74 126.00 150.00  135
 24  ω    -67.00 -16.84   0.38    0.15    --  -42.74 135.00  67.00  132
 25  ω    -91.00 -64.78   0.38    0.35    -- -103.00 135.00  67.00   69
 26  ω    -97.00 -70.78   0.38    0.35    -- -103.00 118.00  70.19   69
 27  ω    -98.00 -32.64   0.38    0.35    -- -103.00 119.00  91.94  172
 28  ω    -97.00 -41.90   0.38    0.35    -- -103.00 115.00 160.85  145
 29  ω    -97.00 -31.26   0.38    0.35    -- -103.00 114.00  14.87  173
 30  ω    -97.00 -59.00   0.38    0.35    -- -103.00 114.00  32.14  100
 31  ω    -94.00 -66.64   0.38    0.35    -- -103.00 119.00 -42.90   72
 32  ω    -97.00 -32.78   0.38    0.35    -- -103.00 114.00 -47.91  169
 33  ω    -97.00 -41.90   0.38    0.35    -- -103.00 114.00-132.37  145
 34  ω   -105.00 -29.00   0.38    0.35    -- -103.00 136.00-113.00  200
 35  ω    -96.00 -65.22   0.38    0.35    -- -103.00 114.00-149.00   81
 36  ω    -97.00 -18.72   0.38    0.15    --  -42.74 136.00-113.00  206
 37  ω    -93.00 -28.78   0.38    0.35    -- -103.00 102.00 -13.32  169
 38  ω    -97.00 -40.00   0.38    0.35    -- -103.00 114.00 150.47  150
 39  ω    -90.00 -34.90   0.38    0.35    -- -103.00 101.00  91.34  145
 40  ω    -71.00 -34.90   0.38    0.35    -- -103.00  77.00  90.00   95
 41  ω   -162.00 -89.80   0.38    0.35    -- -103.00 -45.00  90.00  190
 42  ω    -72.00 -30.20   0.38    0.35    -- -103.00  77.00-120.00  110
 43  ω    -72.00 -46.54   0.38    0.35    -- -103.00  77.00-180.00   67
 44  ω   -126.00 -97.12   0.38    0.35    -- -103.00 -15.00-180.00   76
 45  ω   -122.00 -88.94   0.38    0.35    -- -103.00 -15.00-120.00   87
 46  ω   -130.00 -89.72   0.38    0.35    -- -103.00 -30.00-120.00  106
 47  ω   -163.00-133.36   0.38    0.35    -- -103.00 -30.00-120.00   78
 48  ω   -133.00 -88.92   0.38    0.35    -- -103.00 -15.00 -60.00  116
 49  ω   -130.00 -89.72   0.38    0.35    -- -103.00 -15.00 150.00  106
 50  ω   -126.00 -84.20   0.38    0.35    -- -103.00-135.00   1.00  110
 51  ω   -141.00-112.88   0.38    0.35    -- -103.00-136.00-178.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1212132000
_diffrn_orient_matrix_UB_12      -0.0287985000
_diffrn_orient_matrix_UB_13      0.0464350000
_diffrn_orient_matrix_UB_21      0.1434465000
_diffrn_orient_matrix_UB_22      -0.0005027000
_diffrn_orient_matrix_UB_23      0.0315945000
_diffrn_orient_matrix_UB_31      -0.0387526000
_diffrn_orient_matrix_UB_32      0.1167963000
_diffrn_orient_matrix_UB_33      0.0001757000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9729
_reflns_number_total             11064
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     709
_refine_ls_number_reflns         11064
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0958
_refine_ls_R_factor_gt           0.0887
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0643P)²+11.3140P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2214
_refine_ls_wR_factor_ref         0.2253
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C31(H31), C32(H32), C34(H34), C35(H35), C37(H37), C38(H38),
 C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47),
  C50(H50), C52(H52), C53(H53)
1.b Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,
 H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C)
;
_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
Si1 Si -0.28231(17) 0.65830(12) 0.52396(5) 0.0501(4) Uani 1 1 d . . . . .
Si2 Si 1.76481(16) 0.34037(12) 0.98242(5) 0.0461(3) Uani 1 1 d . . . . .
F1 F 0.3056(2) 0.68648(16) 0.70372(8) 0.0294(5) Uani 1 1 d . . . . .
F2 F 0.4693(3) 0.66977(17) 0.63457(8) 0.0328(5) Uani 1 1 d . . . . .
F3 F 0.9802(3) 0.26942(17) 0.87118(8) 0.0348(5) Uani 1 1 d . . . . .
F4 F 1.1463(3) 0.25444(16) 0.80228(9) 0.0314(5) Uani 1 1 d . . . . .
N1 N 0.2890(4) 0.5320(2) 0.67232(11) 0.0252(6) Uani 1 1 d . . . . .
N2 N 0.5416(4) 0.5613(2) 0.71054(11) 0.0238(6) Uani 1 1 d . . . . .
N3 N 0.4166(4) 0.3939(2) 0.72667(12) 0.0277(7) Uani 1 1 d . . . . .
N4 N 0.9086(4) 0.3801(2) 0.79563(12) 0.0261(7) Uani 1 1 d . . . . .
N5 N 1.1628(4) 0.4076(2) 0.83379(12) 0.0259(7) Uani 1 1 d . . . . .
N6 N 1.0332(4) 0.5473(2) 0.78042(12) 0.0256(7) Uani 1 1 d . . . . .
N7 N 0.9328(4) 1.0001(2) 0.63750(13) 0.0316(7) Uani 1 1 d . . . . .
N8 N 0.5504(4) -0.0739(2) 0.83149(15) 0.0382(9) Uani 1 1 d . . . . .
C1 C 0.1670(5) 0.5656(3) 0.64198(14) 0.0283(8) Uani 1 1 d . . . . .
H1 H 0.163738 0.636205 0.625087 0.034 Uiso 1 1 calc R U . . .
C2 C 0.0493(4) 0.5010(3) 0.63511(15) 0.0290(8) Uani 1 1 d . . . . .
C3 C 0.0550(5) 0.3968(3) 0.66087(15) 0.0317(8) Uani 1 1 d . . . . .
H3 H -0.025567 0.350451 0.657120 0.038 Uiso 1 1 calc R U . . .
C4 C 0.1754(5) 0.3624(3) 0.69105(15) 0.0303(8) Uani 1 1 d . . . . .
H4 H 0.178708 0.291969 0.708212 0.036 Uiso 1 1 calc R U . . .
C5 C 0.2966(4) 0.4312(3) 0.69710(14) 0.0251(7) Uani 1 1 d . . . . .
C6 C 0.5332(4) 0.4557(3) 0.73137(14) 0.0237(7) Uani 1 1 d . . . . .
C7 C 0.6778(4) 0.4257(3) 0.75753(14) 0.0240(7) Uani 1 1 d . . . . .
C8 C 0.7708(5) 0.5160(3) 0.75044(14) 0.0260(8) Uani 1 1 d . . . . .
C9 C 0.6879(4) 0.6000(3) 0.72163(13) 0.0238(7) Uani 1 1 d . . . . .
C10 C 0.7397(4) 0.7060(3) 0.70300(13) 0.0245(7) Uani 1 1 d . . . . .
C11 C 0.6340(5) 0.7936(3) 0.68824(15) 0.0277(8) Uani 1 1 d . . . . .
H11 H 0.516938 0.786702 0.692597 0.033 Uiso 1 1 calc R U . . .
C12 C 0.6967(4) 0.8891(3) 0.66763(15) 0.0287(8) Uani 1 1 d . . . . .
H12 H 0.621931 0.946876 0.657896 0.034 Uiso 1 1 calc R U . . .
C13 C 0.8684(5) 0.9035(3) 0.66060(14) 0.0265(8) Uani 1 1 d . . . . .
C14 C 0.9738(5) 0.8182(3) 0.67729(14) 0.0286(8) Uani 1 1 d . . . . .
H14 H 1.090511 0.826448 0.674024 0.034 Uiso 1 1 calc R U . . .
C15 C 0.9123(5) 0.7223(3) 0.69842(14) 0.0269(8) Uani 1 1 d . . . . .
H15 H 0.987046 0.666026 0.710143 0.032 Uiso 1 1 calc R U . . .
C16 C 0.7453(5) 1.1205(3) 0.67661(16) 0.0351(9) Uani 1 1 d . . . . .
H16 H 0.746301 1.072932 0.706941 0.042 Uiso 1 1 calc R U . . .
C17 C 0.6534(6) 1.2143(3) 0.67383(18) 0.0398(10) Uani 1 1 d . . . . .
H17 H 0.588693 1.229387 0.702124 0.048 Uiso 1 1 calc R U . . .
C18 C 0.6545(5) 1.2867(3) 0.63033(18) 0.0400(10) Uani 1 1 d . . . . .
H18 H 0.593244 1.351722 0.628760 0.048 Uiso 1 1 calc R U . . .
C19 C 0.7464(5) 1.2623(3) 0.58936(18) 0.0395(10) Uani 1 1 d . . . . .
H19 H 0.748236 1.311110 0.559335 0.047 Uiso 1 1 calc R U . . .
C20 C 0.8361(5) 1.1675(3) 0.59140(16) 0.0354(9) Uani 1 1 d . . . . .
H20 H 0.897531 1.151612 0.562788 0.043 Uiso 1 1 calc R U . . .
C21 C 0.8363(5) 1.0957(3) 0.63518(15) 0.0303(8) Uani 1 1 d . . . . .
C22 C 1.2053(5) 1.0758(3) 0.62351(16) 0.0362(9) Uani 1 1 d . . . . .
H22 H 1.165447 1.122827 0.644326 0.043 Uiso 1 1 calc R U . . .
C23 C 1.3699(5) 1.0786(4) 0.60193(17) 0.0415(11) Uani 1 1 d . . . . .
H23 H 1.441308 1.128179 0.607813 0.050 Uiso 1 1 calc R U . . .
C24 C 1.4288(6) 1.0098(4) 0.57225(18) 0.0456(11) Uani 1 1 d . . . . .
H24 H 1.541205 1.011096 0.558198 0.055 Uiso 1 1 calc R U . . .
C25 C 1.3246(6) 0.9391(4) 0.56291(18) 0.0462(11) Uani 1 1 d . . . . .
H25 H 1.365146 0.891973 0.542218 0.055 Uiso 1 1 calc R U . . .
C26 C 1.1601(5) 0.9364(3) 0.58368(17) 0.0389(10) Uani 1 1 d . . . . .
H26 H 1.088352 0.888056 0.576838 0.047 Uiso 1 1 calc R U . . .
C27 C 1.1008(5) 1.0043(3) 0.61440(15) 0.0310(8) Uani 1 1 d . . . . .
C28 C 0.9163(4) 0.4863(3) 0.77567(14) 0.0256(8) Uani 1 1 d . . . . .
C29 C 0.7620(4) 0.3416(3) 0.78471(14) 0.0251(7) Uani 1 1 d . . . . .
C30 C 0.7142(5) 0.2340(3) 0.79934(14) 0.0267(8) Uani 1 1 d . . . . .
C31 C 0.8265(5) 0.1474(3) 0.80806(16) 0.0316(9) Uani 1 1 d . . . . .
H31 H 0.941976 0.158370 0.806224 0.038 Uiso 1 1 calc R U . . .
C32 C 0.7734(5) 0.0468(3) 0.81925(17) 0.0363(10) Uani 1 1 d . . . . .
H32 H 0.852201 -0.010374 0.825212 0.044 Uiso 1 1 calc R U . . .
C33 C 0.6041(5) 0.0284(3) 0.82187(16) 0.0334(9) Uani 1 1 d . . . . .
C34 C 0.4898(5) 0.1149(3) 0.81393(14) 0.0290(8) Uani 1 1 d . . . . .
H34 H 0.374038 0.104118 0.816307 0.035 Uiso 1 1 calc R U . . .
C35 C 0.5450(5) 0.2147(3) 0.80275(14) 0.0282(8) Uani 1 1 d . . . . .
H35 H 0.466269 0.272014 0.797211 0.034 Uiso 1 1 calc R U . . .
C36 C 0.3974(5) -0.0960(3) 0.81607(16) 0.0334(9) Uani 1 1 d . . . . .
C37 C 0.3617(6) -0.0589(3) 0.76863(17) 0.0400(10) Uani 1 1 d . . . . .
H37 H 0.439724 -0.018674 0.745915 0.048 Uiso 1 1 calc R U . . .
C38 C 0.2119(6) -0.0804(4) 0.75423(17) 0.0429(11) Uani 1 1 d . . . . .
H38 H 0.186139 -0.053349 0.721845 0.051 Uiso 1 1 calc R U . . .
C39 C 0.0999(6) -0.1411(3) 0.78683(18) 0.0405(10) Uani 1 1 d . . . . .
H39 H -0.001150 -0.157499 0.776585 0.049 Uiso 1 1 calc R U . . .
C40 C 0.1348(5) -0.1776(3) 0.83398(17) 0.0393(10) Uani 1 1 d . . . . .
H40 H 0.056403 -0.217748 0.856570 0.047 Uiso 1 1 calc R U . . .
C41 C 0.2846(5) -0.1562(3) 0.84895(17) 0.0385(10) Uani 1 1 d . . . . .
H41 H 0.309279 -0.182706 0.881476 0.046 Uiso 1 1 calc R U . . .
C42 C 0.6404(5) -0.1565(3) 0.86068(17) 0.0368(10) Uani 1 1 d . . . . .
C43 C 0.6746(6) -0.1480(4) 0.90670(18) 0.0466(11) Uani 1 1 d . . . . .
H43 H 0.643160 -0.085599 0.918422 0.056 Uiso 1 1 calc R U . . .
C44 C 0.7547(6) -0.2304(4) 0.9357(2) 0.0544(13) Uani 1 1 d . . . . .
H44 H 0.780978 -0.223824 0.966905 0.065 Uiso 1 1 calc R U . . .
C45 C 0.7967(6) -0.3224(3) 0.9192(2) 0.0495(13) Uani 1 1 d . . . . .
H45 H 0.846818 -0.379883 0.939869 0.059 Uiso 1 1 calc R U . . .
C46 C 0.7663(5) -0.3311(3) 0.8732(2) 0.0453(12) Uani 1 1 d . . . . .
H46 H 0.799156 -0.393510 0.861602 0.054 Uiso 1 1 calc R U . . .
C47 C 0.6876(5) -0.2485(3) 0.84369(19) 0.0403(11) Uani 1 1 d . . . . .
H47 H 0.665841 -0.254488 0.811948 0.048 Uiso 1 1 calc R U . . .
C48 C 1.1551(4) 0.5083(3) 0.80934(14) 0.0255(8) Uani 1 1 d . . . . .
C49 C -0.0739(5) 0.5428(3) 0.60141(16) 0.0337(9) Uani 1 1 d . . . . .
C50 C 1.3974(5) 0.5418(3) 0.84516(15) 0.0319(9) Uani 1 1 d . . . . .
H50 H 1.478583 0.587867 0.848752 0.038 Uiso 1 1 calc R U . . .
C51 C 1.4018(5) 0.4371(3) 0.87125(14) 0.0319(9) Uani 1 1 d . . . . .
C52 C 1.2764(5) 0.5763(3) 0.81486(15) 0.0289(8) Uani 1 1 d . . . . .
H52 H 1.273726 0.646462 0.797403 0.035 Uiso 1 1 calc R U . . .
C53 C 1.2831(5) 0.3736(3) 0.86397(14) 0.0297(8) Uani 1 1 d . . . . .
H53 H 1.285200 0.302933 0.880754 0.036 Uiso 1 1 calc R U . . .
C54 C 1.5274(6) 0.3991(4) 0.90555(16) 0.0390(10) Uani 1 1 d . . . . .
C55 C 1.6211(6) 0.3754(4) 0.93298(18) 0.0423(10) Uani 1 1 d . . . . .
C56 C 1.6752(7) 0.4007(6) 1.03450(19) 0.0699(18) Uani 1 1 d . . . . .
H56A H 1.661457 0.476448 1.023491 0.105 Uiso 1 1 calc R U . . .
H56B H 1.750267 0.385306 1.060260 0.105 Uiso 1 1 calc R U . . .
H56C H 1.566667 0.372088 1.047219 0.105 Uiso 1 1 calc R U . . .
C57 C 1.7799(10) 0.1973(5) 1.0008(3) 0.091(2) Uani 1 1 d . . . . .
H57A H 1.669878 0.171778 1.014112 0.137 Uiso 1 1 calc R U . . .
H57B H 1.857749 0.177184 1.025633 0.137 Uiso 1 1 calc R U . . .
H57C H 1.820023 0.166781 0.972310 0.137 Uiso 1 1 calc R U . . .
C58 C 1.9735(6) 0.3919(5) 0.95880(19) 0.0527(13) Uani 1 1 d . . . . .
H58A H 2.051821 0.334131 0.953085 0.079 Uiso 1 1 calc R U . . .
H58B H 2.013360 0.426572 0.982773 0.079 Uiso 1 1 calc R U . . .
H58C H 1.965022 0.442249 0.928135 0.079 Uiso 1 1 calc R U . . .
C59 C -0.2563(12) 0.7952(5) 0.5288(2) 0.103(3) Uani 1 1 d . . . . .
H59A H -0.303177 0.806072 0.561102 0.155 Uiso 1 1 calc R U . . .
H59B H -0.314274 0.842633 0.503724 0.155 Uiso 1 1 calc R U . . .
H59C H -0.137588 0.809242 0.523997 0.155 Uiso 1 1 calc R U . . .
C60 C -0.1829(6) 0.6313(4) 0.46482(18) 0.0527(12) Uani 1 1 d . . . . .
H60A H -0.064568 0.645750 0.461338 0.079 Uiso 1 1 calc R U . . .
H60B H -0.237097 0.675999 0.438133 0.079 Uiso 1 1 calc R U . . .
H60C H -0.194666 0.557831 0.463750 0.079 Uiso 1 1 calc R U . . .
C61 C -0.5022(7) 0.6248(9) 0.5308(2) 0.124(4) Uani 1 1 d . . . . .
H61A H -0.508570 0.549650 0.532670 0.185 Uiso 1 1 calc R U . . .
H61B H -0.556512 0.663277 0.502673 0.185 Uiso 1 1 calc R U . . .
H61C H -0.558571 0.643818 0.560702 0.185 Uiso 1 1 calc R U . . .
C62 C -0.1651(5) 0.5796(3) 0.57370(17) 0.0365(9) Uani 1 1 d . . . . .
B1 B 0.4065(5) 0.6182(3) 0.67958(16) 0.0260(9) Uani 1 1 d . . . . .
B2 B 1.0445(5) 0.3219(3) 0.82626(17) 0.0291(9) Uani 1 1 d . . . . .


_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 C59 1.853(8) . ?
Si1 C60 1.855(5) . ?
Si1 C61 1.843(7) . ?
Si1 C62 1.872(5) . ?
Si2 C55 1.881(5) . ?
Si2 C56 1.857(6) . ?
Si2 C57 1.838(7) . ?
Si2 C58 1.864(5) . ?
F1 B1 1.396(5) . ?
F2 B1 1.369(5) . ?
F3 B2 1.375(5) . ?
F4 B2 1.389(5) . ?
N1 C1 1.371(5) . ?
N1 C5 1.363(5) . ?
N1 B1 1.584(5) . ?
N2 C6 1.391(5) . ?
N2 C9 1.410(4) . ?
N2 B1 1.534(5) . ?
N3 C5 1.352(5) . ?
N3 C6 1.321(5) . ?
N4 C28 1.393(5) . ?
N4 C29 1.410(4) . ?
N4 B2 1.538(5) . ?
N5 C48 1.358(5) . ?
N5 C53 1.358(5) . ?
N5 B2 1.587(5) . ?
N6 C28 1.315(5) . ?
N6 C48 1.357(5) . ?
N7 C13 1.406(5) . ?
N7 C21 1.422(5) . ?
N7 C27 1.438(5) . ?
N8 C33 1.402(5) . ?
N8 C36 1.425(5) . ?
N8 C42 1.428(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.371(5) . ?
C2 C3 1.410(6) . ?
C2 C49 1.457(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.359(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.425(5) . ?
C6 C7 1.443(5) . ?
C7 C8 1.415(5) . ?
C7 C29 1.391(5) . ?
C8 C9 1.406(5) . ?
C8 C28 1.435(5) . ?
C9 C10 1.454(5) . ?
C10 C11 1.404(5) . ?
C10 C15 1.416(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.373(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.402(5) . ?
C13 C14 1.393(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.384(6) . ?
C16 C21 1.391(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.400(6) . ?
C22 C27 1.384(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(6) . ?
C29 C30 1.452(5) . ?
C30 C31 1.402(5) . ?
C30 C35 1.400(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.400(6) . ?
C33 C34 1.409(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(6) . ?
C36 C41 1.387(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.386(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.371(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.392(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(7) . ?
C42 C47 1.399(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.384(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.384(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.376(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.387(6) . ?
C47 H47 0.9500 . ?
C48 C52 1.413(5) . ?
C49 C62 1.147(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.417(6) . ?
C50 C52 1.366(5) . ?
C51 C53 1.372(5) . ?
C51 C54 1.474(6) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C54 C55 1.128(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C59 Si1 C60 111.1(3) . . ?
C59 Si1 C62 103.7(3) . . ?
C60 Si1 C62 108.3(2) . . ?
C61 Si1 C59 112.9(5) . . ?
C61 Si1 C60 108.6(3) . . ?
C61 Si1 C62 112.1(3) . . ?
C56 Si2 C55 108.2(2) . . ?
C56 Si2 C58 109.9(3) . . ?
C57 Si2 C55 108.1(3) . . ?
C57 Si2 C56 110.7(4) . . ?
C57 Si2 C58 110.6(3) . . ?
C58 Si2 C55 109.4(2) . . ?
C1 N1 B1 116.3(3) . . ?
C5 N1 C1 120.1(3) . . ?
C5 N1 B1 123.4(3) . . ?
C6 N2 C9 109.8(3) . . ?
C6 N2 B1 120.9(3) . . ?
C9 N2 B1 129.2(3) . . ?
C6 N3 C5 119.6(3) . . ?
C28 N4 C29 110.1(3) . . ?
C28 N4 B2 121.1(3) . . ?
C29 N4 B2 128.8(3) . . ?
C48 N5 C53 120.4(3) . . ?
C48 N5 B2 123.2(3) . . ?
C53 N5 B2 116.2(3) . . ?
C28 N6 C48 119.5(3) . . ?
C13 N7 C21 122.2(3) . . ?
C13 N7 C27 120.0(3) . . ?
C21 N7 C27 117.8(3) . . ?
C33 N8 C36 120.7(3) . . ?
C33 N8 C42 120.6(3) . . ?
C36 N8 C42 118.5(3) . . ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.4(4) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 118.0(3) . . ?
C1 C2 C49 118.8(4) . . ?
C3 C2 C49 123.3(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(4) . . ?
C5 C4 H4 119.8 . . ?
N1 C5 C4 118.8(3) . . ?
N3 C5 N1 122.3(3) . . ?
N3 C5 C4 118.8(3) . . ?
N2 C6 C7 107.5(3) . . ?
N3 C6 N2 126.0(3) . . ?
N3 C6 C7 126.5(3) . . ?
C8 C7 C6 106.4(3) . . ?
C29 C7 C6 143.8(3) . . ?
C29 C7 C8 109.7(3) . . ?
C7 C8 C28 106.7(3) . . ?
C9 C8 C7 109.5(3) . . ?
C9 C8 C28 143.8(3) . . ?
N2 C9 C10 123.9(3) . . ?
C8 C9 N2 106.8(3) . . ?
C8 C9 C10 129.2(3) . . ?
C11 C10 C9 125.8(3) . . ?
C11 C10 C15 116.9(3) . . ?
C15 C10 C9 117.3(3) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(3) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.5(3) . . ?
C13 C12 H12 119.2 . . ?
C12 C13 N7 121.5(3) . . ?
C14 C13 N7 120.9(3) . . ?
C14 C13 C12 117.6(3) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.3(4) . . ?
C15 C14 H14 119.4 . . ?
C10 C15 H15 119.4 . . ?
C14 C15 C10 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C17 C16 H16 119.9 . . ?
C17 C16 C21 120.3(4) . . ?
C21 C16 H16 119.9 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(4) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.6(4) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.2(4) . . ?
C21 C20 H20 119.9 . . ?
C16 C21 N7 121.0(4) . . ?
C20 C21 N7 120.1(4) . . ?
C20 C21 C16 118.9(4) . . ?
C23 C22 H22 120.1 . . ?
C27 C22 H22 120.1 . . ?
C27 C22 C23 119.7(4) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(4) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(5) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.1(4) . . ?
C27 C26 H26 120.0 . . ?
C22 C27 N7 119.6(4) . . ?
C22 C27 C26 119.6(4) . . ?
C26 C27 N7 120.8(4) . . ?
N4 C28 C8 106.9(3) . . ?
N6 C28 N4 126.0(3) . . ?
N6 C28 C8 127.1(3) . . ?
N4 C29 C30 125.1(3) . . ?
C7 C29 N4 106.6(3) . . ?
C7 C29 C30 128.3(3) . . ?
C31 C30 C29 124.6(3) . . ?
C35 C30 C29 117.8(3) . . ?
C35 C30 C31 117.5(3) . . ?
C30 C31 H31 119.2 . . ?
C32 C31 C30 121.6(4) . . ?
C32 C31 H31 119.2 . . ?
C31 C32 H32 119.8 . . ?
C31 C32 C33 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
N8 C33 C34 121.0(3) . . ?
C32 C33 N8 120.4(4) . . ?
C32 C33 C34 118.5(3) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.3(3) . . ?
C35 C34 H34 119.9 . . ?
C30 C35 H35 119.2 . . ?
C34 C35 C30 121.7(4) . . ?
C34 C35 H35 119.2 . . ?
C37 C36 N8 120.5(4) . . ?
C37 C36 C41 119.9(4) . . ?
C41 C36 N8 119.5(4) . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 119.9(4) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.2(4) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.0 . . ?
C40 C39 C38 119.9(4) . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.4(4) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 119.6(4) . . ?
C36 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C43 C42 N8 120.4(4) . . ?
C43 C42 C47 119.6(4) . . ?
C47 C42 N8 120.0(4) . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(5) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.1(5) . . ?
C45 C44 H44 119.9 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(4) . . ?
C46 C45 H45 119.8 . . ?
C45 C46 H46 120.1 . . ?
C45 C46 C47 119.8(4) . . ?
C47 C46 H46 120.1 . . ?
C42 C47 H47 120.0 . . ?
C46 C47 C42 120.0(5) . . ?
C46 C47 H47 120.0 . . ?
N5 C48 C52 119.0(3) . . ?
N6 C48 N5 122.7(3) . . ?
N6 C48 C52 118.3(3) . . ?
C62 C49 C2 176.4(5) . . ?
C51 C50 H50 120.0 . . ?
C52 C50 H50 120.0 . . ?
C52 C50 C51 120.0(4) . . ?
C50 C51 C54 121.0(3) . . ?
C53 C51 C50 117.4(3) . . ?
C53 C51 C54 121.6(4) . . ?
C48 C52 H52 119.8 . . ?
C50 C52 C48 120.4(4) . . ?
C50 C52 H52 119.8 . . ?
N5 C53 C51 122.8(4) . . ?
N5 C53 H53 118.6 . . ?
C51 C53 H53 118.6 . . ?
C55 C54 C51 175.7(5) . . ?
C54 C55 Si2 175.3(5) . . ?
Si2 C56 H56A 109.5 . . ?
Si2 C56 H56B 109.5 . . ?
Si2 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Si2 C57 H57A 109.5 . . ?
Si2 C57 H57B 109.5 . . ?
Si2 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
Si2 C58 H58A 109.5 . . ?
Si2 C58 H58B 109.5 . . ?
Si2 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si1 C59 H59A 109.5 . . ?
Si1 C59 H59B 109.5 . . ?
Si1 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si1 C60 H60A 109.5 . . ?
Si1 C60 H60B 109.5 . . ?
Si1 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Si1 C61 H61A 109.5 . . ?
Si1 C61 H61B 109.5 . . ?
Si1 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C49 C62 Si1 169.0(4) . . ?
F1 B1 N1 106.1(3) . . ?
F1 B1 N2 111.8(3) . . ?
F2 B1 F1 110.2(3) . . ?
F2 B1 N1 108.4(3) . . ?
F2 B1 N2 113.1(3) . . ?
N2 B1 N1 106.9(3) . . ?
F3 B2 F4 110.1(3) . . ?
F3 B2 N4 112.5(3) . . ?
F3 B2 N5 108.8(3) . . ?
F4 B2 N4 112.9(3) . . ?
F4 B2 N5 105.4(3) . . ?
N4 B2 N5 106.7(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
N1 C1 C2 C3 0.6(6) . . . . ?
N1 C1 C2 C49 -178.8(4) . . . . ?
N2 C6 C7 C8 -1.1(4) . . . . ?
N2 C6 C7 C29 -176.8(5) . . . . ?
N2 C9 C10 C11 25.8(6) . . . . ?
N2 C9 C10 C15 -153.0(3) . . . . ?
N3 C6 C7 C8 177.0(4) . . . . ?
N3 C6 C7 C29 1.2(8) . . . . ?
N4 C29 C30 C31 -27.1(6) . . . . ?
N4 C29 C30 C35 156.0(4) . . . . ?
N5 C48 C52 C50 -1.3(6) . . . . ?
N6 C48 C52 C50 177.3(4) . . . . ?
N7 C13 C14 C15 -177.7(4) . . . . ?
N8 C33 C34 C35 -177.6(4) . . . . ?
N8 C36 C37 C38 -179.6(4) . . . . ?
N8 C36 C41 C40 179.8(4) . . . . ?
N8 C42 C43 C44 176.9(4) . . . . ?
N8 C42 C47 C46 -176.2(4) . . . . ?
C1 N1 C5 N3 178.6(3) . . . . ?
C1 N1 C5 C4 -0.4(5) . . . . ?
C1 N1 B1 F1 65.8(4) . . . . ?
C1 N1 B1 F2 -52.6(4) . . . . ?
C1 N1 B1 N2 -174.7(3) . . . . ?
C1 C2 C3 C4 -0.7(6) . . . . ?
C2 C3 C4 C5 0.2(6) . . . . ?
C3 C4 C5 N1 0.3(6) . . . . ?
C3 C4 C5 N3 -178.7(4) . . . . ?
C5 N1 C1 C2 -0.1(6) . . . . ?
C5 N1 B1 F1 -109.2(4) . . . . ?
C5 N1 B1 F2 132.4(3) . . . . ?
C5 N1 B1 N2 10.3(5) . . . . ?
C5 N3 C6 N2 4.1(6) . . . . ?
C5 N3 C6 C7 -173.7(4) . . . . ?
C6 N2 C9 C8 -0.6(4) . . . . ?
C6 N2 C9 C10 176.2(3) . . . . ?
C6 N2 B1 F1 108.1(4) . . . . ?
C6 N2 B1 F2 -126.8(4) . . . . ?
C6 N2 B1 N1 -7.6(5) . . . . ?
C6 N3 C5 N1 -1.3(6) . . . . ?
C6 N3 C5 C4 177.7(4) . . . . ?
C6 C7 C8 C9 0.8(4) . . . . ?
C6 C7 C8 C28 -179.0(3) . . . . ?
C6 C7 C29 N4 176.8(5) . . . . ?
C6 C7 C29 C30 -2.6(8) . . . . ?
C7 C8 C9 N2 -0.2(4) . . . . ?
C7 C8 C9 C10 -176.6(4) . . . . ?
C7 C8 C28 N4 1.6(4) . . . . ?
C7 C8 C28 N6 -176.8(4) . . . . ?
C7 C29 C30 C31 152.1(4) . . . . ?
C7 C29 C30 C35 -24.7(6) . . . . ?
C8 C7 C29 N4 1.1(4) . . . . ?
C8 C7 C29 C30 -178.3(4) . . . . ?
C8 C9 C10 C11 -158.3(4) . . . . ?
C8 C9 C10 C15 23.0(6) . . . . ?
C9 N2 C6 N3 -177.1(4) . . . . ?
C9 N2 C6 C7 1.0(4) . . . . ?
C9 N2 B1 F1 -73.8(5) . . . . ?
C9 N2 B1 F2 51.3(5) . . . . ?
C9 N2 B1 N1 170.5(3) . . . . ?
C9 C8 C28 N4 -178.0(5) . . . . ?
C9 C8 C28 N6 3.6(9) . . . . ?
C9 C10 C11 C12 -174.9(4) . . . . ?
C9 C10 C15 C14 174.4(3) . . . . ?
C10 C11 C12 C13 -0.3(6) . . . . ?
C11 C10 C15 C14 -4.4(6) . . . . ?
C11 C12 C13 N7 177.1(4) . . . . ?
C11 C12 C13 C14 -2.8(6) . . . . ?
C12 C13 C14 C15 2.2(6) . . . . ?
C13 N7 C21 C16 48.5(5) . . . . ?
C13 N7 C21 C20 -133.7(4) . . . . ?
C13 N7 C27 C22 -132.1(4) . . . . ?
C13 N7 C27 C26 46.9(5) . . . . ?
C13 C14 C15 C10 1.5(6) . . . . ?
C15 C10 C11 C12 3.8(6) . . . . ?
C16 C17 C18 C19 1.5(6) . . . . ?
C17 C16 C21 N7 179.3(4) . . . . ?
C17 C16 C21 C20 1.4(6) . . . . ?
C17 C18 C19 C20 0.0(6) . . . . ?
C18 C19 C20 C21 -0.8(6) . . . . ?
C19 C20 C21 N7 -177.9(4) . . . . ?
C19 C20 C21 C16 0.0(6) . . . . ?
C21 N7 C13 C12 22.4(6) . . . . ?
C21 N7 C13 C14 -157.7(4) . . . . ?
C21 N7 C27 C22 49.0(5) . . . . ?
C21 N7 C27 C26 -132.0(4) . . . . ?
C21 C16 C17 C18 -2.2(6) . . . . ?
C22 C23 C24 C25 1.2(7) . . . . ?
C23 C22 C27 N7 178.6(4) . . . . ?
C23 C22 C27 C26 -0.4(6) . . . . ?
C23 C24 C25 C26 -0.5(7) . . . . ?
C24 C25 C26 C27 -0.7(7) . . . . ?
C25 C26 C27 N7 -177.8(4) . . . . ?
C25 C26 C27 C22 1.1(6) . . . . ?
C27 N7 C13 C12 -156.4(4) . . . . ?
C27 N7 C13 C14 23.5(6) . . . . ?
C27 N7 C21 C16 -132.6(4) . . . . ?
C27 N7 C21 C20 45.2(5) . . . . ?
C27 C22 C23 C24 -0.8(6) . . . . ?
C28 N4 C29 C7 0.0(4) . . . . ?
C28 N4 C29 C30 179.3(4) . . . . ?
C28 N4 B2 F3 126.3(4) . . . . ?
C28 N4 B2 F4 -108.3(4) . . . . ?
C28 N4 B2 N5 7.0(5) . . . . ?
C28 N6 C48 N5 0.4(6) . . . . ?
C28 N6 C48 C52 -178.2(4) . . . . ?
C28 C8 C9 N2 179.5(5) . . . . ?
C28 C8 C9 C10 3.0(9) . . . . ?
C29 N4 C28 N6 177.4(4) . . . . ?
C29 N4 C28 C8 -1.0(4) . . . . ?
C29 N4 B2 F3 -51.2(5) . . . . ?
C29 N4 B2 F4 74.2(5) . . . . ?
C29 N4 B2 N5 -170.5(3) . . . . ?
C29 C7 C8 C9 178.1(3) . . . . ?
C29 C7 C8 C28 -1.7(4) . . . . ?
C29 C30 C31 C32 -176.4(4) . . . . ?
C29 C30 C35 C34 176.7(4) . . . . ?
C30 C31 C32 C33 0.4(7) . . . . ?
C31 C30 C35 C34 -0.4(6) . . . . ?
C31 C32 C33 N8 177.7(4) . . . . ?
C31 C32 C33 C34 -1.4(7) . . . . ?
C32 C33 C34 C35 1.5(6) . . . . ?
C33 N8 C36 C37 49.7(6) . . . . ?
C33 N8 C36 C41 -131.0(4) . . . . ?
C33 N8 C42 C43 53.9(6) . . . . ?
C33 N8 C42 C47 -129.1(4) . . . . ?
C33 C34 C35 C30 -0.6(6) . . . . ?
C35 C30 C31 C32 0.5(6) . . . . ?
C36 N8 C33 C32 -155.3(4) . . . . ?
C36 N8 C33 C34 23.8(6) . . . . ?
C36 N8 C42 C43 -120.6(5) . . . . ?
C36 N8 C42 C47 56.5(6) . . . . ?
C36 C37 C38 C39 -1.6(7) . . . . ?
C37 C36 C41 C40 -0.9(7) . . . . ?
C37 C38 C39 C40 1.9(7) . . . . ?
C38 C39 C40 C41 -1.7(7) . . . . ?
C39 C40 C41 C36 1.2(7) . . . . ?
C41 C36 C37 C38 1.1(7) . . . . ?
C42 N8 C33 C32 30.4(7) . . . . ?
C42 N8 C33 C34 -150.6(4) . . . . ?
C42 N8 C36 C37 -135.9(4) . . . . ?
C42 N8 C36 C41 43.5(6) . . . . ?
C42 C43 C44 C45 -1.7(8) . . . . ?
C43 C42 C47 C46 0.9(6) . . . . ?
C43 C44 C45 C46 3.0(8) . . . . ?
C44 C45 C46 C47 -2.4(7) . . . . ?
C45 C46 C47 C42 0.4(6) . . . . ?
C47 C42 C43 C44 -0.2(7) . . . . ?
C48 N5 C53 C51 -0.3(6) . . . . ?
C48 N5 B2 F3 -132.2(4) . . . . ?
C48 N5 B2 F4 109.7(4) . . . . ?
C48 N5 B2 N4 -10.6(5) . . . . ?
C48 N6 C28 N4 -4.1(6) . . . . ?
C48 N6 C28 C8 174.0(4) . . . . ?
C49 C2 C3 C4 178.7(4) . . . . ?
C50 C51 C53 N5 -1.0(6) . . . . ?
C51 C50 C52 C48 0.0(6) . . . . ?
C52 C50 C51 C53 1.1(6) . . . . ?
C52 C50 C51 C54 -177.7(4) . . . . ?
C53 N5 C48 N6 -177.1(4) . . . . ?
C53 N5 C48 C52 1.5(5) . . . . ?
C53 N5 B2 F3 52.4(4) . . . . ?
C53 N5 B2 F4 -65.7(4) . . . . ?
C53 N5 B2 N4 174.0(3) . . . . ?
C54 C51 C53 N5 177.8(4) . . . . ?
C59 Si1 C62 C49 -45(2) . . . . ?
C60 Si1 C62 C49 73(2) . . . . ?
C61 Si1 C62 C49 -167(2) . . . . ?
B1 N1 C1 C2 -175.3(4) . . . . ?
B1 N1 C5 N3 -6.5(6) . . . . ?
B1 N1 C5 C4 174.4(3) . . . . ?
B1 N2 C6 N3 1.4(6) . . . . ?
B1 N2 C6 C7 179.5(3) . . . . ?
B1 N2 C9 C8 -178.8(4) . . . . ?
B1 N2 C9 C10 -2.1(6) . . . . ?
B2 N4 C28 N6 -0.5(6) . . . . ?
B2 N4 C28 C8 -178.9(3) . . . . ?
B2 N4 C29 C7 177.7(4) . . . . ?
B2 N4 C29 C30 -3.0(6) . . . . ?
B2 N5 C48 N6 7.7(6) . . . . ?
B2 N5 C48 C52 -173.7(4) . . . . ?
B2 N5 C53 C51 175.2(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.223 0.000 0.000 241.4 49.0 ?
2 0.000 0.000 0.500 19.4 1.2 ?
3 -0.151 0.268 0.473 19.3 0.9 ?
4 0.151 0.732 0.527 19.3 0.9 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 1.739
_oxdiff_exptl_absorpt_empirical_full_min 0.580
