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

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

data_xcalibur
_database_code_depnum_ccdc_archive 'CCDC 2121902'
loop_
_audit_author_name
_audit_author_address
'Youhei Takeda'
;Osaka University
Japan
;
_audit_update_record             
;
2021-11-20 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT084_xcalibur            
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.39 Report
RESPONSE: Lack of data quality due to vigorous guest disorder
;
_vrf_PLAT934_xcalibur            
;
PROBLEM: Number of (Iobs-Icalc)/Sigma(W) > 10 Outliers ..          2 Check
RESPONSE: Lack of data quality due to vigorous guest disorder
;
# Added during the CSD deposition process: Saturday 20 November 2021 08:15 AM
# end Validation Reply Form


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C68 H42 N4 O2 Si2'
_chemical_formula_moiety         'C68 H42 N4 O2 Si2'
_chemical_formula_weight         1003.28
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   33.5551(7)
_cell_length_b                   9.0237(2)
_cell_length_c                   46.7263(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 93.5378(18)
_cell_angle_gamma                90.0000
_cell_volume                     14121.3(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11917
_cell_measurement_theta_min      3.81
_cell_measurement_theta_max      73.85
_cell_measurement_temperature    213
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    0.944
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4176.00
_exptl_absorpt_coefficient_mu    0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.685
_exptl_absorpt_correction_T_max  0.992

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      213
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_device_type  'Rigaku XtaLAB PRO'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            38292
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_theta_max         74.539
_diffrn_reflns_theta_min         3.153
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_limit_l_max       56
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             13870
_reflns_number_gt                9970
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1425
_refine_ls_R_factor_gt           0.1230
_refine_ls_wR_factor_ref         0.3878
_refine_ls_wR_factor_gt          0.3720
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13870
_refine_ls_number_parameters     685
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.2000P)²+150.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.07
_refine_diff_density_min         -0.47
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Si Si 0.2541 0.3302
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.65203(5) 0.25985(18) 0.23168(3) 0.0417(4) Uani 1 1 d . . . . .
Si2 Si 0.66513(5) 1.30296(18) 0.55124(3) 0.0405(4) Uani 1 1 d . . . . .
O15 O 0.70501(14) 0.1164(7) 0.18487(10) 0.0717(15) Uani 1 1 d . . . . .
O93 O 0.72257(15) 1.4674(6) 0.59804(10) 0.0697(14) Uani 1 1 d . . . . .
N10 N 0.61450(15) 1.1360(5) 0.50055(9) 0.0416(10) Uani 1 1 d . . . . .
N11 N 0.54702(14) 0.7859(5) 0.38723(9) 0.0390(10) Uani 1 1 d . . . . .
N12 N 0.59787(17) 0.4234(6) 0.27577(10) 0.0505(12) Uani 1 1 d . . . . .
N13 N 0.46289(14) 0.8031(6) 0.38473(10) 0.0486(12) Uani 1 1 d . . . . .
C17 C 0.62332(17) 1.0530(6) 0.52612(11) 0.0392(12) Uani 1 1 d . . . . .
C18 C 0.59281(17) 1.0596(6) 0.47795(11) 0.0413(12) Uani 1 1 d . . . . .
C19 C 0.72027(17) 1.3050(7) 0.55609(12) 0.0440(13) Uani 1 1 d . . . . .
C20 C 0.62288(17) 1.2880(6) 0.49615(10) 0.0376(11) Uani 1 1 d . . . . .
C21 C 0.64478(17) 1.1149(7) 0.55024(11) 0.0413(12) Uani 1 1 d . . . . .
C22 C 0.61342(17) 0.9820(7) 0.45761(12) 0.0450(13) Uani 1 1 d . . . . .
H22 H 0.641426 0.976107 0.459424 0.054 Uiso 1 1 calc R U . . .
C23 C 0.59241(16) 0.9137(6) 0.43468(11) 0.0406(12) Uani 1 1 d . . . . .
H23 H 0.606352 0.863110 0.420822 0.049 Uiso 1 1 calc R U . . .
C24 C 0.60902(18) 0.5079(7) 0.25210(12) 0.0438(13) Uani 1 1 d . . . . .
C25 C 0.52431(17) 0.7266(7) 0.36528(12) 0.0423(12) Uani 1 1 d . . . . .
C26 C 0.58556(18) 0.6422(7) 0.34230(12) 0.0462(13) Uani 1 1 d . . . . .
H26 H 0.601783 0.685862 0.357104 0.055 Uiso 1 1 calc R U . . .
C27 C 0.63306(17) 0.4521(6) 0.23117(11) 0.0422(12) Uani 1 1 d . . . . .
C28 C 0.52987(17) 0.9975(6) 0.45284(11) 0.0407(12) Uani 1 1 d . . . . .
C29 C 0.60988(19) 0.9064(7) 0.52722(12) 0.0452(13) Uani 1 1 d . . . . .
H29 H 0.595545 0.864712 0.511280 0.054 Uiso 1 1 calc R U . . .
C30 C 0.52738(17) 0.8539(6) 0.40740(11) 0.0401(12) Uani 1 1 d . . . . .
C32 C 0.64512(17) 1.3761(7) 0.51649(11) 0.0427(12) Uani 1 1 d . . . . .
C33 C 0.55062(16) 0.9195(6) 0.43208(11) 0.0377(11) Uani 1 1 d . . . . .
C34 C 0.5789(2) 0.5047(7) 0.29795(12) 0.0483(14) Uani 1 1 d . . . . .
C35 C 0.6067(2) 0.2727(7) 0.28156(12) 0.0475(14) Uani 1 1 d . . . . .
C36 C 0.48177(18) 0.7341(7) 0.36427(12) 0.0448(13) Uani 1 1 d . . . . .
C37 C 0.55125(18) 1.0661(7) 0.47573(11) 0.0441(13) Uani 1 1 d . . . . .
H37 H 0.537574 1.116862 0.489696 0.053 Uiso 1 1 calc R U . . .
C38 C 0.48525(18) 0.8600(7) 0.40647(12) 0.0439(13) Uani 1 1 d . . . . .
C39 C 0.48672(18) 1.0057(7) 0.45018(13) 0.0501(14) Uani 1 1 d . . . . .
H39 H 0.473342 1.058958 0.463972 0.060 Uiso 1 1 calc R U . . .
C40 C 0.63613(19) 0.1566(7) 0.19880(12) 0.0468(13) Uani 1 1 d . . . . .
C41 C 0.54392(18) 0.6531(6) 0.34216(11) 0.0414(12) Uani 1 1 d . . . . .
C42 C 0.63121(19) 0.1848(7) 0.26420(12) 0.0466(13) Uani 1 1 d . . . . .
C43 C 0.51956(17) 0.5897(7) 0.31934(12) 0.0435(13) Uani 1 1 d . . . . .
C44 C 0.60259(18) 0.5661(7) 0.32033(12) 0.0487(14) Uani 1 1 d . . . . .
H44 H 0.630490 0.556001 0.320593 0.058 Uiso 1 1 calc R U . . .
C45 C 0.6178(2) 0.8214(7) 0.55218(14) 0.0518(15) Uani 1 1 d . . . . .
H45 H 0.609139 0.722460 0.552655 0.062 Uiso 1 1 calc R U . . .
C46 C 0.6377(2) 1.5870(7) 0.48406(14) 0.0517(15) Uani 1 1 d . . . . .
H46 H 0.642948 1.687279 0.480331 0.062 Uiso 1 1 calc R U . . .
C47 C 0.6161(2) 1.5012(7) 0.46396(13) 0.0522(15) Uani 1 1 d . . . . .
H47 H 0.606731 1.542206 0.446315 0.063 Uiso 1 1 calc R U . . .
C48 C 0.65189(18) 1.4158(7) 0.58249(12) 0.0452(13) Uani 1 1 d . . . . .
C49 C 0.6511(2) 1.0222(8) 0.57427(12) 0.0506(15) Uani 1 1 d . . . . .
H49 H 0.665532 1.060629 0.590507 0.061 Uiso 1 1 calc R U . . .
C50 C 0.72463(19) 0.1733(8) 0.20936(13) 0.0495(14) Uani 1 1 d . . . . .
C51 C 0.6298(2) 0.6910(8) 0.20622(14) 0.0543(16) Uani 1 1 d . . . . .
H51 H 0.636891 0.751399 0.190943 0.065 Uiso 1 1 calc R U . . .
C52 C 0.65116(19) 1.5237(7) 0.50928(13) 0.0491(14) Uani 1 1 d . . . . .
H52 H 0.665528 1.583688 0.522730 0.059 Uiso 1 1 calc R U . . .
C53 C 0.70721(19) 0.2418(7) 0.23125(12) 0.0467(13) Uani 1 1 d . . . . .
C54 C 0.45874(19) 0.6700(8) 0.34079(13) 0.0515(15) Uani 1 1 d . . . . .
H54 H 0.430722 0.675185 0.340150 0.062 Uiso 1 1 calc R U . . .
C55 C 0.6435(2) 0.5456(8) 0.20851(13) 0.0521(15) Uani 1 1 d . . . . .
H55 H 0.660119 0.508677 0.194680 0.063 Uiso 1 1 calc R U . . .
C56 C 0.6118(2) 1.4407(9) 0.58878(13) 0.0588(17) Uani 1 1 d . . . . .
H56 H 0.591222 1.400698 0.576616 0.071 Uiso 1 1 calc R U . . .
C57 C 0.6378(2) 0.8804(8) 0.57544(14) 0.0612(18) Uani 1 1 d . . . . .
H57 H 0.642331 0.824032 0.592240 0.073 Uiso 1 1 calc R U . . .
C58 C 0.6084(2) 1.3521(7) 0.47030(12) 0.0473(14) Uani 1 1 d . . . . .
H58 H 0.593161 1.294278 0.456919 0.057 Uiso 1 1 calc R U . . .
C59 C 0.53814(19) 0.5146(7) 0.29754(12) 0.0487(14) Uani 1 1 d . . . . .
H59 H 0.522469 0.470538 0.282481 0.058 Uiso 1 1 calc R U . . .
C60 C 0.5953(2) 0.6545(7) 0.24962(13) 0.0508(14) Uani 1 1 d . . . . .
H60 H 0.578832 0.693271 0.263379 0.061 Uiso 1 1 calc R U . . .
C61 C 0.46498(18) 0.9388(8) 0.42835(13) 0.0521(15) Uani 1 1 d . . . . .
H61 H 0.436947 0.943606 0.427444 0.062 Uiso 1 1 calc R U . . .
C62 C 0.5966(2) 0.1298(8) 0.19064(14) 0.0566(16) Uani 1 1 d . . . . .
H62 H 0.576748 0.165503 0.202197 0.068 Uiso 1 1 calc R U . . .
C63 C 0.74010(19) 1.3802(7) 0.57829(13) 0.0504(14) Uani 1 1 d . . . . .
C64 C 0.47727(18) 0.6007(8) 0.31911(13) 0.0518(15) Uani 1 1 d . . . . .
H64 H 0.461637 0.559530 0.303727 0.062 Uiso 1 1 calc R U . . .
C65 C 0.6378(2) 0.0387(8) 0.27178(14) 0.0596(17) Uani 1 1 d . . . . .
H65 H 0.653667 -0.019854 0.260300 0.072 Uiso 1 1 calc R U . . .
C66 C 0.7449(2) 1.2205(8) 0.53862(14) 0.0569(16) Uani 1 1 d . . . . .
H66 H 0.732635 1.166003 0.523374 0.068 Uiso 1 1 calc R U . . .
C67 C 0.6647(2) 0.0985(7) 0.18029(12) 0.0493(14) Uani 1 1 d . . . . .
C68 C 0.6530(2) 0.0264(8) 0.15557(13) 0.0612(18) Uani 1 1 d . . . . .
H68 H 0.672430 -0.005205 0.143254 0.073 Uiso 1 1 calc R U . . .
C70 C 0.6023(2) 1.5218(8) 0.61219(15) 0.0630(18) Uani 1 1 d . . . . .
H70 H 0.575432 1.536770 0.616085 0.076 Uiso 1 1 calc R U . . .
C71 C 0.6060(2) 0.7444(8) 0.22640(14) 0.0571(16) Uani 1 1 d . . . . .
H71 H 0.596611 0.842319 0.224952 0.069 Uiso 1 1 calc R U . . .
C72 C 0.6327(3) 1.5814(8) 0.63006(13) 0.0633(19) Uani 1 1 d . . . . .
H72 H 0.626311 1.637028 0.646155 0.076 Uiso 1 1 calc R U . . .
C73 C 0.5905(2) 0.2069(8) 0.30537(14) 0.0586(17) Uani 1 1 d . . . . .
H73 H 0.574272 0.262653 0.317028 0.070 Uiso 1 1 calc R U . . .
C74 C 0.6134(2) -0.0012(8) 0.14828(13) 0.0615(18) Uani 1 1 d . . . . .
H74 H 0.605765 -0.054926 0.131591 0.074 Uiso 1 1 calc R U . . .
C75 C 0.7329(2) 0.2962(9) 0.25343(15) 0.0606(17) Uani 1 1 d . . . . .
H75 H 0.721439 0.344115 0.268807 0.073 Uiso 1 1 calc R U . . .
C76 C 0.6812(2) 1.4785(8) 0.60125(12) 0.0531(15) Uani 1 1 d . . . . .
C77 C 0.8036(2) 1.2890(10) 0.56518(17) 0.068(2) Uani 1 1 d . . . . .
H77 H 0.831438 1.282480 0.568403 0.081 Uiso 1 1 calc R U . . .
C78 C 0.6716(2) 1.5605(8) 0.62462(13) 0.0584(17) Uani 1 1 d . . . . .
H78 H 0.691932 1.602063 0.636832 0.070 Uiso 1 1 calc R U . . .
C79 C 0.5851(2) 0.0508(9) 0.16566(15) 0.0640(18) Uani 1 1 d . . . . .
H79 H 0.557907 0.033546 0.160821 0.077 Uiso 1 1 calc R U . . .
C80 C 0.5985(2) 0.0585(8) 0.31177(14) 0.0616(18) Uani 1 1 d . . . . .
H80 H 0.587200 0.015439 0.327705 0.074 Uiso 1 1 calc R U . . .
C81 C 0.7666(2) 0.1584(9) 0.20892(16) 0.0635(18) Uani 1 1 d . . . . .
H81 H 0.777902 0.112200 0.193305 0.076 Uiso 1 1 calc R U . . .
C82 C 0.7903(2) 0.2107(8) 0.23094(17) 0.0618(18) Uani 1 1 d . . . . .
H82 H 0.818179 0.198982 0.231062 0.074 Uiso 1 1 calc R U . . .
C83 C 0.7813(2) 1.3750(9) 0.58334(16) 0.068(2) Uani 1 1 d . . . . .
H83 H 0.793988 1.428073 0.598631 0.081 Uiso 1 1 calc R U . . .
C84 C 0.7846(2) 1.2142(9) 0.54263(15) 0.0634(18) Uani 1 1 d . . . . .
H84 H 0.799574 1.158790 0.530054 0.076 Uiso 1 1 calc R U . . .
C86 C 0.6222(3) -0.0257(8) 0.29560(16) 0.068(2) Uani 1 1 d . . . . .
H86 H 0.627755 -0.124963 0.300460 0.082 Uiso 1 1 calc R U . . .
C87 C 0.7726(2) 0.2845(9) 0.25424(17) 0.0661(19) Uani 1 1 d . . . . .
H87 H 0.788579 0.323590 0.269667 0.079 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2018/1 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 C42 1.840(6) . ?
Si1 C40 1.847(6) . ?
Si1 C27 1.847(6) . ?
Si1 C53 1.860(7) . ?
Si2 C21 1.829(6) . ?
Si2 C32 1.841(6) . ?
Si2 C19 1.850(6) . ?
Si2 C48 1.856(6) . ?
O15 C67 1.366(8) . ?
O15 C50 1.383(7) . ?
O93 C63 1.372(8) . ?
O93 C76 1.410(8) . ?
N10 C20 1.418(7) . ?
N10 C18 1.423(7) . ?
N10 C17 1.426(7) . ?
N11 C30 1.332(7) . ?
N11 C25 1.350(7) . ?
N12 C24 1.413(7) . ?
N12 C35 1.415(8) . ?
N12 C34 1.448(7) . ?
N13 C38 1.328(7) . ?
N13 C36 1.334(8) . ?
C17 C29 1.399(8) . ?
C17 C21 1.414(7) . ?
C18 C37 1.393(8) . ?
C18 C22 1.397(8) . ?
C19 C63 1.377(8) . ?
C19 C66 1.420(9) . ?
C20 C58 1.399(8) . ?
C20 C32 1.416(8) . ?
C21 C49 1.406(8) . ?
C22 C23 1.390(8) . ?
C22 H22 0.9400 . ?
C23 C33 1.401(8) . ?
C23 H23 0.9400 . ?
C24 C27 1.399(8) . ?
C24 C60 1.404(9) . ?
C25 C36 1.427(8) . ?
C25 C41 1.458(8) . ?
C26 C44 1.387(8) . ?
C26 C41 1.401(8) . ?
C26 H26 0.9400 . ?
C27 C55 1.415(8) . ?
C28 C37 1.395(8) . ?
C28 C33 1.416(7) . ?
C28 C39 1.447(8) . ?
C29 C45 1.407(8) . ?
C29 H29 0.9400 . ?
C30 C38 1.413(8) . ?
C30 C33 1.475(7) . ?
C32 C52 1.391(9) . ?
C34 C59 1.370(9) . ?
C34 C44 1.389(8) . ?
C35 C73 1.400(9) . ?
C35 C42 1.430(8) . ?
C36 C54 1.425(8) . ?
C37 H37 0.9400 . ?
C38 C61 1.449(8) . ?
C39 C61 1.358(8) . ?
C39 H39 0.9400 . ?
C40 C62 1.379(9) . ?
C40 C67 1.429(9) . ?
C41 C43 1.423(8) . ?
C42 C65 1.380(9) . ?
C43 C59 1.402(8) . ?
C43 C64 1.422(8) . ?
C44 H44 0.9400 . ?
C45 C57 1.350(10) . ?
C45 H45 0.9400 . ?
C46 C52 1.362(9) . ?
C46 C47 1.387(9) . ?
C46 H46 0.9400 . ?
C47 C58 1.405(9) . ?
C47 H47 0.9400 . ?
C48 C76 1.396(9) . ?
C48 C56 1.411(9) . ?
C49 C57 1.358(10) . ?
C49 H49 0.9400 . ?
C50 C53 1.358(9) . ?
C50 C81 1.417(9) . ?
C51 C71 1.361(10) . ?
C51 C55 1.392(10) . ?
C51 H51 0.9400 . ?
C52 H52 0.9400 . ?
C53 C75 1.395(9) . ?
C54 C64 1.371(9) . ?
C54 H54 0.9400 . ?
C55 H55 0.9400 . ?
C56 C70 1.370(9) . ?
C56 H56 0.9400 . ?
C57 H57 0.9400 . ?
C58 H58 0.9400 . ?
C59 H59 0.9400 . ?
C60 C71 1.419(9) . ?
C60 H60 0.9400 . ?
C61 H61 0.9400 . ?
C62 C79 1.401(9) . ?
C62 H62 0.9400 . ?
C63 C83 1.389(10) . ?
C64 H64 0.9400 . ?
C65 C86 1.388(10) . ?
C65 H65 0.9400 . ?
C66 C84 1.334(10) . ?
C66 H66 0.9400 . ?
C67 C68 1.362(8) . ?
C68 C74 1.376(10) . ?
C68 H68 0.9400 . ?
C70 C72 1.387(11) . ?
C70 H70 0.9400 . ?
C71 H71 0.9400 . ?
C72 C78 1.358(11) . ?
C72 H72 0.9400 . ?
C73 C80 1.394(10) . ?
C73 H73 0.9400 . ?
C74 C79 1.369(11) . ?
C74 H74 0.9400 . ?
C75 C87 1.337(10) . ?
C75 H75 0.9400 . ?
C76 C78 1.374(9) . ?
C77 C84 1.374(11) . ?
C77 C83 1.399(11) . ?
C77 H77 0.9400 . ?
C78 H78 0.9400 . ?
C79 H79 0.9400 . ?
C80 C86 1.362(10) . ?
C80 H80 0.9400 . ?
C81 C82 1.346(10) . ?
C81 H81 0.9400 . ?
C82 C87 1.436(11) . ?
C82 H82 0.9400 . ?
C83 H83 0.9400 . ?
C84 H84 0.9400 . ?
C86 H86 0.9400 . ?
C87 H87 0.9400 . ?

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
C42 Si1 C40 113.4(3) . . ?
C42 Si1 C27 102.0(3) . . ?
C40 Si1 C27 112.4(3) . . ?
C42 Si1 C53 113.9(3) . . ?
C40 Si1 C53 100.6(3) . . ?
C27 Si1 C53 115.1(3) . . ?
C21 Si2 C32 101.3(3) . . ?
C21 Si2 C19 112.4(3) . . ?
C32 Si2 C19 114.3(3) . . ?
C21 Si2 C48 114.9(3) . . ?
C32 Si2 C48 113.9(3) . . ?
C19 Si2 C48 100.6(3) . . ?
C67 O15 C50 126.1(5) . . ?
C63 O93 C76 125.3(5) . . ?
C20 N10 C18 117.2(4) . . ?
C20 N10 C17 126.6(4) . . ?
C18 N10 C17 116.0(5) . . ?
C30 N11 C25 116.1(5) . . ?
C24 N12 C35 127.3(5) . . ?
C24 N12 C34 115.9(5) . . ?
C35 N12 C34 116.5(5) . . ?
C38 N13 C36 117.3(5) . . ?
C29 C17 C21 119.6(5) . . ?
C29 C17 N10 118.4(5) . . ?
C21 C17 N10 122.0(5) . . ?
C37 C18 C22 120.4(5) . . ?
C37 C18 N10 119.9(5) . . ?
C22 C18 N10 119.7(5) . . ?
C63 C19 C66 115.2(6) . . ?
C63 C19 Si2 122.0(5) . . ?
C66 C19 Si2 122.6(5) . . ?
C58 C20 C32 119.2(5) . . ?
C58 C20 N10 117.6(5) . . ?
C32 C20 N10 123.2(5) . . ?
C49 C21 C17 116.5(6) . . ?
C49 C21 Si2 119.6(4) . . ?
C17 C21 Si2 123.9(4) . . ?
C23 C22 C18 119.9(5) . . ?
C23 C22 H22 120.1 . . ?
C18 C22 H22 120.1 . . ?
C22 C23 C33 120.5(5) . . ?
C22 C23 H23 119.8 . . ?
C33 C23 H23 119.8 . . ?
C27 C24 C60 118.8(6) . . ?
C27 C24 N12 123.0(5) . . ?
C60 C24 N12 118.1(5) . . ?
N11 C25 C36 121.5(5) . . ?
N11 C25 C41 118.9(5) . . ?
C36 C25 C41 119.5(5) . . ?
C44 C26 C41 119.2(5) . . ?
C44 C26 H26 120.4 . . ?
C41 C26 H26 120.4 . . ?
C24 C27 C55 119.2(6) . . ?
C24 C27 Si1 122.8(4) . . ?
C55 C27 Si1 117.9(5) . . ?
C37 C28 C33 119.6(5) . . ?
C37 C28 C39 120.5(5) . . ?
C33 C28 C39 119.9(5) . . ?
C17 C29 C45 120.0(6) . . ?
C17 C29 H29 120.0 . . ?
C45 C29 H29 120.0 . . ?
N11 C30 C38 122.3(5) . . ?
N11 C30 C33 118.5(5) . . ?
C38 C30 C33 119.2(5) . . ?
C52 C32 C20 117.0(5) . . ?
C52 C32 Si2 120.4(4) . . ?
C20 C32 Si2 122.6(4) . . ?
C23 C33 C28 119.4(5) . . ?
C23 C33 C30 122.0(5) . . ?
C28 C33 C30 118.5(5) . . ?
C59 C34 C44 120.6(5) . . ?
C59 C34 N12 120.3(5) . . ?
C44 C34 N12 119.0(6) . . ?
C73 C35 N12 118.2(5) . . ?
C73 C35 C42 118.7(6) . . ?
N12 C35 C42 123.1(5) . . ?
N13 C36 C54 118.9(5) . . ?
N13 C36 C25 121.1(5) . . ?
C54 C36 C25 120.0(5) . . ?
C18 C37 C28 120.2(5) . . ?
C18 C37 H37 119.9 . . ?
C28 C37 H37 119.9 . . ?
N13 C38 C30 121.7(5) . . ?
N13 C38 C61 117.5(5) . . ?
C30 C38 C61 120.7(5) . . ?
C61 C39 C28 122.0(5) . . ?
C61 C39 H39 119.0 . . ?
C28 C39 H39 119.0 . . ?
C62 C40 C67 116.0(5) . . ?
C62 C40 Si1 122.8(5) . . ?
C67 C40 Si1 121.2(5) . . ?
C26 C41 C43 120.1(5) . . ?
C26 C41 C25 121.6(5) . . ?
C43 C41 C25 118.3(5) . . ?
C65 C42 C35 118.2(6) . . ?
C65 C42 Si1 120.0(5) . . ?
C35 C42 Si1 121.7(5) . . ?
C59 C43 C64 121.1(5) . . ?
C59 C43 C41 118.6(5) . . ?
C64 C43 C41 120.3(5) . . ?
C26 C44 C34 120.8(6) . . ?
C26 C44 H44 119.6 . . ?
C34 C44 H44 119.6 . . ?
C57 C45 C29 120.8(6) . . ?
C57 C45 H45 119.6 . . ?
C29 C45 H45 119.6 . . ?
C52 C46 C47 118.9(6) . . ?
C52 C46 H46 120.6 . . ?
C47 C46 H46 120.6 . . ?
C46 C47 C58 119.2(6) . . ?
C46 C47 H47 120.4 . . ?
C58 C47 H47 120.4 . . ?
C76 C48 C56 116.5(5) . . ?
C76 C48 Si2 121.5(5) . . ?
C56 C48 Si2 121.9(5) . . ?
C57 C49 C21 123.9(6) . . ?
C57 C49 H49 118.0 . . ?
C21 C49 H49 118.0 . . ?
C53 C50 O15 126.0(6) . . ?
C53 C50 C81 121.9(6) . . ?
O15 C50 C81 112.1(6) . . ?
C71 C51 C55 119.0(6) . . ?
C71 C51 H51 120.5 . . ?
C55 C51 H51 120.5 . . ?
C46 C52 C32 124.5(6) . . ?
C46 C52 H52 117.8 . . ?
C32 C52 H52 117.8 . . ?
C50 C53 C75 116.5(6) . . ?
C50 C53 Si1 121.5(5) . . ?
C75 C53 Si1 122.0(5) . . ?
C64 C54 C36 120.3(6) . . ?
C64 C54 H54 119.9 . . ?
C36 C54 H54 119.9 . . ?
C51 C55 C27 121.6(6) . . ?
C51 C55 H55 119.2 . . ?
C27 C55 H55 119.2 . . ?
C70 C56 C48 121.6(7) . . ?
C70 C56 H56 119.2 . . ?
C48 C56 H56 119.2 . . ?
C45 C57 C49 119.2(6) . . ?
C45 C57 H57 120.4 . . ?
C49 C57 H57 120.4 . . ?
C20 C58 C47 121.2(6) . . ?
C20 C58 H58 119.4 . . ?
C47 C58 H58 119.4 . . ?
C34 C59 C43 120.7(5) . . ?
C34 C59 H59 119.7 . . ?
C43 C59 H59 119.7 . . ?
C24 C60 C71 120.2(6) . . ?
C24 C60 H60 119.9 . . ?
C71 C60 H60 119.9 . . ?
C39 C61 C38 119.6(5) . . ?
C39 C61 H61 120.2 . . ?
C38 C61 H61 120.2 . . ?
C40 C62 C79 122.0(7) . . ?
C40 C62 H62 119.0 . . ?
C79 C62 H62 119.0 . . ?
O93 C63 C19 125.6(6) . . ?
O93 C63 C83 111.6(5) . . ?
C19 C63 C83 122.8(6) . . ?
C54 C64 C43 121.6(5) . . ?
C54 C64 H64 119.2 . . ?
C43 C64 H64 119.2 . . ?
C42 C65 C86 122.9(6) . . ?
C42 C65 H65 118.6 . . ?
C86 C65 H65 118.6 . . ?
C84 C66 C19 123.7(7) . . ?
C84 C66 H66 118.2 . . ?
C19 C66 H66 118.2 . . ?
C68 C67 O15 114.8(6) . . ?
C68 C67 C40 121.3(6) . . ?
O15 C67 C40 123.8(5) . . ?
C67 C68 C74 121.3(7) . . ?
C67 C68 H68 119.3 . . ?
C74 C68 H68 119.3 . . ?
C56 C70 C72 119.2(7) . . ?
C56 C70 H70 120.4 . . ?
C72 C70 H70 120.4 . . ?
C51 C71 C60 121.1(6) . . ?
C51 C71 H71 119.5 . . ?
C60 C71 H71 119.5 . . ?
C78 C72 C70 120.9(6) . . ?
C78 C72 H72 119.5 . . ?
C70 C72 H72 119.5 . . ?
C80 C73 C35 119.9(6) . . ?
C80 C73 H73 120.0 . . ?
C35 C73 H73 120.0 . . ?
C79 C74 C68 119.0(6) . . ?
C79 C74 H74 120.5 . . ?
C68 C74 H74 120.5 . . ?
C87 C75 C53 124.2(7) . . ?
C87 C75 H75 117.9 . . ?
C53 C75 H75 117.9 . . ?
C78 C76 C48 121.9(6) . . ?
C78 C76 O93 113.8(6) . . ?
C48 C76 O93 124.4(5) . . ?
C84 C77 C83 119.9(7) . . ?
C84 C77 H77 120.0 . . ?
C83 C77 H77 120.0 . . ?
C72 C78 C76 119.9(7) . . ?
C72 C78 H78 120.1 . . ?
C76 C78 H78 120.1 . . ?
C74 C79 C62 120.3(7) . . ?
C74 C79 H79 119.9 . . ?
C62 C79 H79 119.9 . . ?
C86 C80 C73 121.9(6) . . ?
C86 C80 H80 119.1 . . ?
C73 C80 H80 119.1 . . ?
C82 C81 C50 119.8(7) . . ?
C82 C81 H81 120.1 . . ?
C50 C81 H81 120.1 . . ?
C81 C82 C87 119.3(7) . . ?
C81 C82 H82 120.4 . . ?
C87 C82 H82 120.4 . . ?
C63 C83 C77 118.6(6) . . ?
C63 C83 H83 120.7 . . ?
C77 C83 H83 120.7 . . ?
C66 C84 C77 119.8(7) . . ?
C66 C84 H84 120.1 . . ?
C77 C84 H84 120.1 . . ?
C80 C86 C65 118.3(7) . . ?
C80 C86 H86 120.8 . . ?
C65 C86 H86 120.8 . . ?
C75 C87 C82 118.3(7) . . ?
C75 C87 H87 120.8 . . ?
C82 C87 H87 120.8 . . ?

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
C20 N10 C17 C29 174.9(5) . . . . ?
C18 N10 C17 C29 -0.7(7) . . . . ?
C20 N10 C17 C21 -4.5(9) . . . . ?
C18 N10 C17 C21 179.8(5) . . . . ?
C20 N10 C18 C37 -84.5(7) . . . . ?
C17 N10 C18 C37 91.6(6) . . . . ?
C20 N10 C18 C22 93.6(6) . . . . ?
C17 N10 C18 C22 -90.3(6) . . . . ?
C21 Si2 C19 C63 -123.9(5) . . . . ?
C32 Si2 C19 C63 121.4(5) . . . . ?
C48 Si2 C19 C63 -1.1(6) . . . . ?
C21 Si2 C19 C66 51.2(6) . . . . ?
C32 Si2 C19 C66 -63.5(6) . . . . ?
C48 Si2 C19 C66 174.0(5) . . . . ?
C18 N10 C20 C58 1.6(7) . . . . ?
C17 N10 C20 C58 -174.1(5) . . . . ?
C18 N10 C20 C32 -178.2(5) . . . . ?
C17 N10 C20 C32 6.2(9) . . . . ?
C29 C17 C21 C49 -0.2(8) . . . . ?
N10 C17 C21 C49 179.3(5) . . . . ?
C29 C17 C21 Si2 178.3(4) . . . . ?
N10 C17 C21 Si2 -2.3(8) . . . . ?
C32 Si2 C21 C49 -175.9(5) . . . . ?
C19 Si2 C21 C49 61.7(5) . . . . ?
C48 Si2 C21 C49 -52.7(6) . . . . ?
C32 Si2 C21 C17 5.7(5) . . . . ?
C19 Si2 C21 C17 -116.7(5) . . . . ?
C48 Si2 C21 C17 129.0(5) . . . . ?
C37 C18 C22 C23 1.4(9) . . . . ?
N10 C18 C22 C23 -176.7(5) . . . . ?
C18 C22 C23 C33 -1.2(9) . . . . ?
C35 N12 C24 C27 -3.4(10) . . . . ?
C34 N12 C24 C27 169.6(5) . . . . ?
C35 N12 C24 C60 176.6(6) . . . . ?
C34 N12 C24 C60 -10.4(8) . . . . ?
C30 N11 C25 C36 -1.3(8) . . . . ?
C30 N11 C25 C41 178.8(5) . . . . ?
C60 C24 C27 C55 1.4(8) . . . . ?
N12 C24 C27 C55 -178.6(6) . . . . ?
C60 C24 C27 Si1 -178.6(4) . . . . ?
N12 C24 C27 Si1 1.4(8) . . . . ?
C42 Si1 C27 C24 -0.1(5) . . . . ?
C40 Si1 C27 C24 121.6(5) . . . . ?
C53 Si1 C27 C24 -124.1(5) . . . . ?
C42 Si1 C27 C55 179.9(5) . . . . ?
C40 Si1 C27 C55 -58.4(5) . . . . ?
C53 Si1 C27 C55 55.9(5) . . . . ?
C21 C17 C29 C45 -0.1(9) . . . . ?
N10 C17 C29 C45 -179.6(5) . . . . ?
C25 N11 C30 C38 1.9(8) . . . . ?
C25 N11 C30 C33 179.4(5) . . . . ?
C58 C20 C32 C52 0.0(8) . . . . ?
N10 C20 C32 C52 179.8(5) . . . . ?
C58 C20 C32 Si2 179.4(4) . . . . ?
N10 C20 C32 Si2 -0.8(8) . . . . ?
C21 Si2 C32 C52 175.2(5) . . . . ?
C19 Si2 C32 C52 -63.7(6) . . . . ?
C48 Si2 C32 C52 51.2(6) . . . . ?
C21 Si2 C32 C20 -4.2(5) . . . . ?
C19 Si2 C32 C20 116.9(5) . . . . ?
C48 Si2 C32 C20 -128.2(5) . . . . ?
C22 C23 C33 C28 0.8(8) . . . . ?
C22 C23 C33 C30 177.3(5) . . . . ?
C37 C28 C33 C23 -0.6(8) . . . . ?
C39 C28 C33 C23 179.3(5) . . . . ?
C37 C28 C33 C30 -177.3(5) . . . . ?
C39 C28 C33 C30 2.7(8) . . . . ?
N11 C30 C33 C23 0.6(8) . . . . ?
C38 C30 C33 C23 178.3(5) . . . . ?
N11 C30 C33 C28 177.2(5) . . . . ?
C38 C30 C33 C28 -5.2(8) . . . . ?
C24 N12 C34 C59 93.4(7) . . . . ?
C35 N12 C34 C59 -92.8(7) . . . . ?
C24 N12 C34 C44 -89.7(7) . . . . ?
C35 N12 C34 C44 84.1(8) . . . . ?
C24 N12 C35 C73 -175.8(6) . . . . ?
C34 N12 C35 C73 11.1(9) . . . . ?
C24 N12 C35 C42 3.9(10) . . . . ?
C34 N12 C35 C42 -169.1(6) . . . . ?
C38 N13 C36 C54 179.2(6) . . . . ?
C38 N13 C36 C25 -2.2(9) . . . . ?
N11 C25 C36 N13 1.6(9) . . . . ?
C41 C25 C36 N13 -178.6(6) . . . . ?
N11 C25 C36 C54 -179.9(6) . . . . ?
C41 C25 C36 C54 0.0(9) . . . . ?
C22 C18 C37 C28 -1.2(9) . . . . ?
N10 C18 C37 C28 176.9(5) . . . . ?
C33 C28 C37 C18 0.8(9) . . . . ?
C39 C28 C37 C18 -179.1(6) . . . . ?
C36 N13 C38 C30 2.7(9) . . . . ?
C36 N13 C38 C61 178.3(6) . . . . ?
N11 C30 C38 N13 -2.7(9) . . . . ?
C33 C30 C38 N13 179.8(6) . . . . ?
N11 C30 C38 C61 -178.1(6) . . . . ?
C33 C30 C38 C61 4.4(9) . . . . ?
C37 C28 C39 C61 -179.2(6) . . . . ?
C33 C28 C39 C61 0.8(10) . . . . ?
C42 Si1 C40 C62 53.5(6) . . . . ?
C27 Si1 C40 C62 -61.6(6) . . . . ?
C53 Si1 C40 C62 175.5(6) . . . . ?
C42 Si1 C40 C67 -126.0(5) . . . . ?
C27 Si1 C40 C67 118.9(5) . . . . ?
C53 Si1 C40 C67 -4.0(6) . . . . ?
C44 C26 C41 C43 -1.5(9) . . . . ?
C44 C26 C41 C25 177.5(6) . . . . ?
N11 C25 C41 C26 0.3(9) . . . . ?
C36 C25 C41 C26 -179.6(6) . . . . ?
N11 C25 C41 C43 179.3(5) . . . . ?
C36 C25 C41 C43 -0.6(8) . . . . ?
C73 C35 C42 C65 -0.1(10) . . . . ?
N12 C35 C42 C65 -179.9(6) . . . . ?
C73 C35 C42 Si1 177.4(5) . . . . ?
N12 C35 C42 Si1 -2.3(9) . . . . ?
C40 Si1 C42 C65 57.0(7) . . . . ?
C27 Si1 C42 C65 178.1(6) . . . . ?
C53 Si1 C42 C65 -57.2(6) . . . . ?
C40 Si1 C42 C35 -120.5(5) . . . . ?
C27 Si1 C42 C35 0.6(6) . . . . ?
C53 Si1 C42 C35 125.3(5) . . . . ?
C26 C41 C43 C59 1.1(9) . . . . ?
C25 C41 C43 C59 -177.9(5) . . . . ?
C26 C41 C43 C64 -179.9(6) . . . . ?
C25 C41 C43 C64 1.0(9) . . . . ?
C41 C26 C44 C34 1.8(10) . . . . ?
C59 C34 C44 C26 -1.8(10) . . . . ?
N12 C34 C44 C26 -178.7(6) . . . . ?
C17 C29 C45 C57 1.2(10) . . . . ?
C52 C46 C47 C58 0.7(10) . . . . ?
C21 Si2 C48 C76 122.8(5) . . . . ?
C32 Si2 C48 C76 -121.0(5) . . . . ?
C19 Si2 C48 C76 1.8(6) . . . . ?
C21 Si2 C48 C56 -56.2(6) . . . . ?
C32 Si2 C48 C56 60.0(6) . . . . ?
C19 Si2 C48 C56 -177.2(6) . . . . ?
C17 C21 C49 C57 -0.5(10) . . . . ?
Si2 C21 C49 C57 -179.0(6) . . . . ?
C67 O15 C50 C53 -10.7(11) . . . . ?
C67 O15 C50 C81 171.9(7) . . . . ?
C47 C46 C52 C32 0.6(10) . . . . ?
C20 C32 C52 C46 -1.0(9) . . . . ?
Si2 C32 C52 C46 179.6(5) . . . . ?
O15 C50 C53 C75 -177.5(7) . . . . ?
C81 C50 C53 C75 -0.4(10) . . . . ?
O15 C50 C53 Si1 3.2(10) . . . . ?
C81 C50 C53 Si1 -179.7(5) . . . . ?
C42 Si1 C53 C50 124.8(5) . . . . ?
C40 Si1 C53 C50 3.2(6) . . . . ?
C27 Si1 C53 C50 -117.8(5) . . . . ?
C42 Si1 C53 C75 -54.4(6) . . . . ?
C40 Si1 C53 C75 -176.0(6) . . . . ?
C27 Si1 C53 C75 63.0(6) . . . . ?
N13 C36 C54 C64 178.7(6) . . . . ?
C25 C36 C54 C64 0.1(10) . . . . ?
C71 C51 C55 C27 0.5(10) . . . . ?
C24 C27 C55 C51 -1.3(9) . . . . ?
Si1 C27 C55 C51 178.7(5) . . . . ?
C76 C48 C56 C70 -0.3(10) . . . . ?
Si2 C48 C56 C70 178.8(6) . . . . ?
C29 C45 C57 C49 -1.8(11) . . . . ?
C21 C49 C57 C45 1.5(11) . . . . ?
C32 C20 C58 C47 1.2(9) . . . . ?
N10 C20 C58 C47 -178.6(6) . . . . ?
C46 C47 C58 C20 -1.6(10) . . . . ?
C44 C34 C59 C43 1.4(10) . . . . ?
N12 C34 C59 C43 178.3(5) . . . . ?
C64 C43 C59 C34 180.0(6) . . . . ?
C41 C43 C59 C34 -1.1(9) . . . . ?
C27 C24 C60 C71 -0.7(9) . . . . ?
N12 C24 C60 C71 179.3(6) . . . . ?
C28 C39 C61 C38 -1.8(10) . . . . ?
N13 C38 C61 C39 -176.5(6) . . . . ?
C30 C38 C61 C39 -0.9(10) . . . . ?
C67 C40 C62 C79 -0.3(10) . . . . ?
Si1 C40 C62 C79 -179.8(6) . . . . ?
C76 O93 C63 C19 9.1(11) . . . . ?
C76 O93 C63 C83 -170.5(7) . . . . ?
C66 C19 C63 O93 -179.3(6) . . . . ?
Si2 C19 C63 O93 -3.9(10) . . . . ?
C66 C19 C63 C83 0.2(10) . . . . ?
Si2 C19 C63 C83 175.7(6) . . . . ?
C36 C54 C64 C43 0.4(10) . . . . ?
C59 C43 C64 C54 178.0(6) . . . . ?
C41 C43 C64 C54 -1.0(10) . . . . ?
C35 C42 C65 C86 -0.8(11) . . . . ?
Si1 C42 C65 C86 -178.3(6) . . . . ?
C63 C19 C66 C84 -1.0(10) . . . . ?
Si2 C19 C66 C84 -176.4(6) . . . . ?
C50 O15 C67 C68 -173.7(7) . . . . ?
C50 O15 C67 C40 9.6(11) . . . . ?
C62 C40 C67 C68 2.5(10) . . . . ?
Si1 C40 C67 C68 -177.9(5) . . . . ?
C62 C40 C67 O15 179.1(6) . . . . ?
Si1 C40 C67 O15 -1.4(9) . . . . ?
O15 C67 C68 C74 179.3(7) . . . . ?
C40 C67 C68 C74 -3.9(11) . . . . ?
C48 C56 C70 C72 0.3(11) . . . . ?
C55 C51 C71 C60 0.2(10) . . . . ?
C24 C60 C71 C51 -0.1(10) . . . . ?
C56 C70 C72 C78 0.0(11) . . . . ?
N12 C35 C73 C80 179.9(6) . . . . ?
C42 C35 C73 C80 0.1(10) . . . . ?
C67 C68 C74 C79 2.9(11) . . . . ?
C50 C53 C75 C87 0.0(11) . . . . ?
Si1 C53 C75 C87 179.2(6) . . . . ?
C56 C48 C76 C78 -0.1(10) . . . . ?
Si2 C48 C76 C78 -179.2(5) . . . . ?
C56 C48 C76 O93 -178.8(6) . . . . ?
Si2 C48 C76 O93 2.2(9) . . . . ?
C63 O93 C76 C78 173.1(7) . . . . ?
C63 O93 C76 C48 -8.1(11) . . . . ?
C70 C72 C78 C76 -0.4(11) . . . . ?
C48 C76 C78 C72 0.5(11) . . . . ?
O93 C76 C78 C72 179.3(6) . . . . ?
C68 C74 C79 C62 -0.6(11) . . . . ?
C40 C62 C79 C74 -0.7(12) . . . . ?
C35 C73 C80 C86 0.7(12) . . . . ?
C53 C50 C81 C82 1.3(11) . . . . ?
O15 C50 C81 C82 178.8(7) . . . . ?
C50 C81 C82 C87 -1.7(11) . . . . ?
O93 C63 C83 C77 179.3(7) . . . . ?
C19 C63 C83 C77 -0.3(12) . . . . ?
C84 C77 C83 C63 1.1(12) . . . . ?
C19 C66 C84 C77 1.9(12) . . . . ?
C83 C77 C84 C66 -1.9(12) . . . . ?
C73 C80 C86 C65 -1.5(12) . . . . ?
C42 C65 C86 C80 1.5(12) . . . . ?
C53 C75 C87 C82 -0.4(12) . . . . ?
C81 C82 C87 C75 1.2(11) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.







#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        
3,11-di(5H-spiro[dibenzo[b,e][1,4]azasiline-10,10'-dibenzo[b,e][1,4]oxasilin]-5-yl)dibenzo[a,j]phenazine
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane/chloroform'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_2501
_database_code_depnum_ccdc_archive 'CCDC 2121903'
loop_
_audit_author_name
_audit_author_address
'Youhei Takeda'
;Osaka University
Japan
;
_audit_update_record             
;
2021-11-20 deposited with the CCDC.	2022-02-07 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_exp_2501            
;
PROBLEM: Hirshfeld Test Diff for    Si2      --C28      .        7.1 s.u.
RESPONSE: This was caused by vibration of a phenyl moiety.
;
# Added during the CSD deposition process: Saturday 20 November 2021 08:25 AM
# end Validation Reply Form

_audit_creation_date             2020-09-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        
2,12-di(5H-spiro[dibenzo[b,e][1,4]azasiline-10,10'-dibenzo[b,e][1,4]oxasilin]-5-yl)dibenzo[a,j]phenazine
_chemical_formula_moiety         'C68 H42 N4 O2 Si2'
_chemical_formula_sum            'C68 H42 N4 O2 Si2'
_chemical_formula_weight         1003.23
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOSi
_chemical_oxdiff_usercomment     -60
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   11.3988(2)
_cell_length_b                   13.8638(2)
_cell_length_c                   21.0832(3)
_cell_angle_alpha                78.8300(10)
_cell_angle_beta                 85.4840(10)
_cell_angle_gamma                70.8380(10)
_cell_volume                     3087.16(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16116
_cell_measurement_temperature    213
_cell_measurement_theta_max      74.1190
_cell_measurement_theta_min      3.4120
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.846
_exptl_absorpt_coefficient_mu    0.867
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (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    1.079
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1044
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane/chloroform'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35889
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.628
_diffrn_reflns_theta_min         3.430
_diffrn_ambient_temperature      213
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     31.00  88.00   0.50    1.87    --    0.00  57.00 120.00  114
  2  ω    -84.00 -33.00   0.50    1.87    --    0.00 -37.00  90.00  102
  3  ω    -28.00   8.00   0.50    1.87    --    0.00  77.00  60.00   72
  4  ω    -18.00  17.00   0.50    1.87    --    0.00 -37.00-120.00   70
  5  ω    -20.00   6.00   0.50    1.87    --    0.00  57.00 120.00   52
  6  ω     50.00  76.00   0.50    1.87    --    0.00  19.00-120.00   52
  7  ω     27.00  86.00   0.50    1.87    --    0.00  77.00  60.00  118
  8  ω    -18.00  23.00   0.50    1.87    --    0.00  19.00-120.00   82
  9  ω     15.00  42.00   0.50    7.47    --   94.90 -77.00 -60.00   54
 10  ω     35.00  61.00   0.50    7.47    --   94.90 -30.00 120.00   52
 11  ω      6.00 104.00   0.50    7.47    --   94.90 -30.00  30.00  196
 12  ω     34.00 110.00   0.50    7.47    --   94.90 -82.00  30.00  152
 13  ω      5.00 104.00   0.50    7.47    --   94.90 -30.00 -60.00  198
 14  ω     89.00 117.00   0.50    7.47    --   94.90 -82.00 120.00   56
 15  ω     37.00 124.00   0.50    7.47    --   94.90 -77.00  60.00  174
 16  ω     39.00  73.00   0.50    7.47    --   94.90 -82.00 120.00   68
 17  ω     71.00 183.00   0.50    7.47    --   94.90  15.00  60.00  224
 18  ω    101.00 126.00   0.50    7.47    --   94.90 -82.00-150.00   50
 19  ω     62.00 126.00   0.50    7.47    --   94.90 -82.00 150.00  128
 20  ω     68.00 108.00   0.50    7.47    --   94.90 -82.00 -60.00   80
 21  ω     13.00 102.00   0.50    7.47    --   94.90 -61.00 -90.00  178
 22  ω     11.00  85.00   0.50    7.47    --   94.90 -82.00-150.00  148
 23  ω     73.00 169.00   0.50    7.47    --   94.90  15.00 150.00  192
 24  ω     80.00 114.00   0.50    7.47    --   94.90 -45.00  60.00   68
 25  ω     82.00 107.00   0.50    7.47    --   94.90 -82.00 -30.00   50
 26  ω      8.00 118.00   0.50    7.47    --   94.90 -82.00-128.95  220
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0662331000
_diffrn_orient_matrix_UB_12      0.0075314000
_diffrn_orient_matrix_UB_13      -0.0625787000
_diffrn_orient_matrix_UB_21      0.1232582000
_diffrn_orient_matrix_UB_22      -0.0115043000
_diffrn_orient_matrix_UB_23      -0.0382252000
_diffrn_orient_matrix_UB_31      0.0299599000
_diffrn_orient_matrix_UB_32      -0.1187607000
_diffrn_orient_matrix_UB_33      0.0131025000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10263
_reflns_number_total             12187
_reflns_odcompleteness_completeness 99.68
_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.
 
 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 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         12187
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0412
_refine_ls_restrained_S_all      1.061
_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)+(0.0558P)²+0.6364P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1185
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 Si2
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C32(H32), C17(H17), C20(H20), C7(H7), C4(H4), C19(H19), C57(H57), C31(H31),
 C5(H5), C51(H51), C55(H55), C54(H54), C56(H56), C14(H14), C15(H15), C9(H9),
 C29(H29), C30(H30), C23(H23), C45(H45), C10(H10), C39(H39), C69(H69), C26(H26),
  C50(H50), C36(H36), C25(H25), C63(H63), C44(H44), C48(H48), C37(H37),
 C24(H24), C66(H66), C43(H43), C38(H38), C42(H42), C49(H49), C68(H68), C67(H67),
  C60(H60), C62(H62), C61(H61)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si01 Si 0.28890(4) 1.07843(3) 0.66967(2) 0.03451(10) Uani 1 1 d . . . . .
Si2 Si 0.89025(4) 0.53284(3) 0.85100(2) 0.03488(10) Uani 1 1 d . U . . .
O6 O 1.09687(11) 0.53321(9) 0.94409(6) 0.0540(3) Uani 1 1 d . . . . .
N10 N 0.39734(12) 0.54033(9) 0.59190(6) 0.0352(3) Uani 1 1 d . . . . .
N13 N 0.19534(12) 0.92101(9) 0.61365(6) 0.0362(3) Uani 1 1 d . . . . .
N12 N 0.73794(12) 0.47893(10) 0.75308(6) 0.0373(3) Uani 1 1 d . . . . .
O7 O 0.44904(13) 1.19308(11) 0.72420(7) 0.0644(4) Uani 1 1 d . . . . .
N11 N 0.34357(13) 0.41285(11) 0.51645(6) 0.0425(3) Uani 1 1 d . . . . .
C18 C 0.15935(14) 0.84627(11) 0.58695(7) 0.0362(3) Uani 1 1 d . . . . .
C52 C 0.24920(13) 0.98507(11) 0.56834(7) 0.0333(3) Uani 1 1 d . . . . .
C21 C 0.70359(13) 0.45735(11) 0.81897(7) 0.0355(3) Uani 1 1 d . . . . .
C11 C 0.29428(14) 0.57358(11) 0.55688(7) 0.0348(3) Uani 1 1 d . . . . .
C8 C 0.71032(14) 0.42013(12) 0.71023(7) 0.0379(3) Uani 1 1 d . . . . .
C46 C 0.15607(14) 0.93466(12) 0.67746(7) 0.0363(3) Uani 1 1 d . . . . .
C53 C 0.28544(13) 1.06455(11) 0.58495(7) 0.0365(3) Uani 1 1 d . . . . .
C28 C 0.87252(13) 0.58238(11) 0.76327(7) 0.0353(3) Uani 1 1 d . . . . .
C22 C 0.75705(14) 0.48311(11) 0.86870(7) 0.0370(3) Uani 1 1 d . . . . .
C27 C 0.79991(13) 0.55088(11) 0.72582(7) 0.0333(3) Uani 1 1 d . . . . .
C2 C 0.58207(14) 0.40267(11) 0.63062(7) 0.0360(3) Uani 1 1 d . . . . .
C16 C 0.26525(15) 0.50821(12) 0.52019(7) 0.0389(3) Uani 1 1 d . . . . .
C3 C 0.66314(15) 0.30182(12) 0.62837(8) 0.0405(3) Uani 1 1 d . . . . .
C0AA C 0.47287(14) 0.44375(11) 0.59051(7) 0.0349(3) Uani 1 1 d . . . . .
C13 C 0.09802(14) 0.71112(12) 0.52273(7) 0.0383(3) Uani 1 1 d . . . . .
C32 C 0.78973(14) 0.59141(12) 0.65910(7) 0.0386(3) Uani 1 1 d . . . . .
H32 H 0.740250 0.571764 0.633721 0.046 Uiso 1 1 calc R . . . .
C17 C 0.23956(14) 0.74741(11) 0.58893(7) 0.0358(3) Uani 1 1 d . . . . .
H17 H 0.314240 0.725840 0.611575 0.043 Uiso 1 1 calc R . . . .
C12 C 0.21016(14) 0.67795(11) 0.55701(7) 0.0348(3) Uani 1 1 d . . . . .
C20 C 0.01681(15) 0.81192(13) 0.52286(7) 0.0422(3) Uani 1 1 d . . . . .
H20 H -0.058566 0.834424 0.500749 0.051 Uiso 1 1 calc R . . . .
C7 C 0.60640(14) 0.46081(12) 0.67252(7) 0.0371(3) Uani 1 1 d . . . . .
H7 H 0.551583 0.527632 0.674811 0.044 Uiso 1 1 calc R . . . .
C6 C 0.44776(15) 0.38060(12) 0.55079(7) 0.0391(3) Uani 1 1 d . . . . .
C34 C 1.04171(14) 0.43312(12) 0.87343(7) 0.0384(3) Uani 1 1 d . . . . .
C4 C 0.63623(16) 0.24239(13) 0.58628(9) 0.0459(4) Uani 1 1 d . . . . .
H4 H 0.691083 0.175331 0.584680 0.055 Uiso 1 1 calc R . . . .
C47 C 0.18649(14) 1.00415(13) 0.70882(8) 0.0400(3) Uani 1 1 d . . . . .
C35 C 1.12051(15) 0.44674(13) 0.91555(8) 0.0422(3) Uani 1 1 d . . . . .
C64 C 0.24576(15) 1.21437(12) 0.68107(7) 0.0394(3) Uani 1 1 d . . . . .
C40 C 0.89491(15) 0.63480(12) 0.89463(7) 0.0400(3) Uani 1 1 d . . . . .
C19 C 0.04577(15) 0.87846(12) 0.55490(7) 0.0407(3) Uani 1 1 d . . . . .
H19 H -0.010389 0.945403 0.555340 0.049 Uiso 1 1 calc R . . . .
C57 C 0.26770(15) 0.96869(12) 0.50396(7) 0.0412(3) Uani 1 1 d . . . . .
H57 H 0.246023 0.914703 0.492316 0.049 Uiso 1 1 calc R . . . .
C58 C 0.44869(14) 1.02665(13) 0.70050(8) 0.0423(3) Uani 1 1 d . . . . .
C31 C 0.85120(16) 0.65919(13) 0.63079(8) 0.0440(4) Uani 1 1 d . . . . .
H31 H 0.843993 0.684816 0.586108 0.053 Uiso 1 1 calc R . . . .
C5 C 0.53528(16) 0.27929(13) 0.54904(8) 0.0455(4) Uani 1 1 d . . . . .
H5 H 0.521693 0.238334 0.521489 0.055 Uiso 1 1 calc R . . . .
C51 C 0.08467(16) 0.87526(14) 0.71163(8) 0.0462(4) Uani 1 1 d . . . . .
H51 H 0.063923 0.828494 0.691337 0.055 Uiso 1 1 calc R . . . .
C55 C 0.34739(17) 1.11097(14) 0.47286(8) 0.0480(4) Uani 1 1 d . . . . .
H55 H 0.378527 1.154260 0.440986 0.058 Uiso 1 1 calc R . . . .
C54 C 0.33125(16) 1.12703(13) 0.53581(8) 0.0461(4) Uani 1 1 d . . . . .
H54 H 0.351858 1.182335 0.546272 0.055 Uiso 1 1 calc R . . . .
C56 C 0.31693(16) 1.03014(13) 0.45764(8) 0.0451(4) Uani 1 1 d . . . . .
H56 H 0.329833 1.016656 0.415193 0.054 Uiso 1 1 calc R . . . .
C14 C 0.06957(16) 0.64066(14) 0.48899(8) 0.0452(4) Uani 1 1 d . . . . .
H14 H -0.006462 0.662234 0.467578 0.054 Uiso 1 1 calc R . . . .
C15 C 0.14912(16) 0.54477(14) 0.48739(8) 0.0462(4) Uani 1 1 d . . . . .
H15 H 0.128219 0.501129 0.464418 0.055 Uiso 1 1 calc R . . . .
C9 C 0.79203(15) 0.32030(13) 0.70787(8) 0.0450(4) Uani 1 1 d . . . . .
H9 H 0.863050 0.293221 0.733703 0.054 Uiso 1 1 calc R . . . .
C29 C 0.93278(16) 0.65248(12) 0.73227(8) 0.0422(3) Uani 1 1 d . . . . .
H29 H 0.981150 0.674318 0.756999 0.051 Uiso 1 1 calc R . . . .
C30 C 0.92359(17) 0.69042(13) 0.66689(8) 0.0480(4) Uani 1 1 d . . . . .
H30 H 0.965761 0.736714 0.647168 0.058 Uiso 1 1 calc R . . . .
C59 C 0.50498(16) 1.08934(16) 0.72182(9) 0.0534(4) Uani 1 1 d . . . . .
C65 C 0.33095(17) 1.25142(14) 0.70408(8) 0.0481(4) Uani 1 1 d . . . . .
C23 C 0.71133(16) 0.46394(13) 0.93206(8) 0.0459(4) Uani 1 1 d . . . . .
H23 H 0.745064 0.482216 0.965465 0.055 Uiso 1 1 calc R . . . .
C41 C 0.99614(16) 0.62191(13) 0.93193(8) 0.0438(4) Uani 1 1 d . . . . .
C45 C 0.80113(17) 0.73187(13) 0.88804(9) 0.0506(4) Uani 1 1 d . . . . .
H45 H 0.731177 0.743021 0.863358 0.061 Uiso 1 1 calc R . . . .
C10 C 0.76848(16) 0.26218(13) 0.66795(9) 0.0474(4) Uani 1 1 d . . . . .
H10 H 0.823252 0.194911 0.666890 0.057 Uiso 1 1 calc R . . . .
C39 C 1.08277(17) 0.33992(13) 0.84932(8) 0.0488(4) Uani 1 1 d . . . . .
H39 H 1.032081 0.328158 0.820561 0.059 Uiso 1 1 calc R . . . .
C69 C 0.12931(18) 1.28708(14) 0.66279(9) 0.0561(5) Uani 1 1 d . . . . .
H69 H 0.069298 1.264745 0.647313 0.067 Uiso 1 1 calc R . . . .
C26 C 0.61155(16) 0.40989(14) 0.83477(8) 0.0471(4) Uani 1 1 d . . . . .
H26 H 0.577519 0.390306 0.802065 0.056 Uiso 1 1 calc R . . . .
C50 C 0.04454(17) 0.88418(16) 0.77417(9) 0.0532(4) Uani 1 1 d . . . . .
H50 H -0.002098 0.842830 0.796091 0.064 Uiso 1 1 calc R . . . .
C36 C 1.23416(16) 0.37148(15) 0.93319(9) 0.0536(4) Uani 1 1 d . . . . .
H36 H 1.285928 0.382468 0.961723 0.064 Uiso 1 1 calc R . . . .
C25 C 0.57014(17) 0.39150(15) 0.89793(9) 0.0536(4) Uani 1 1 d . . . . .
H25 H 0.508102 0.359682 0.907616 0.064 Uiso 1 1 calc R . . . .
C63 C 0.52036(18) 0.92253(16) 0.70144(10) 0.0613(5) Uani 1 1 d . . . . .
H63 H 0.484679 0.878368 0.687232 0.074 Uiso 1 1 calc R . . . .
C44 C 0.8084(2) 0.81108(15) 0.91652(10) 0.0605(5) Uani 1 1 d . . . . .
H44 H 0.744807 0.875459 0.910817 0.073 Uiso 1 1 calc R . . . .
C48 C 0.14204(19) 1.01139(16) 0.77231(9) 0.0569(5) Uani 1 1 d . . . . .
H48 H 0.161071 1.058194 0.793338 0.068 Uiso 1 1 calc R . . . .
C37 C 1.26974(17) 0.28171(15) 0.90872(10) 0.0586(5) Uani 1 1 d . . . . .
H37 H 1.346053 0.230666 0.920839 0.070 Uiso 1 1 calc R . . . .
C24 C 0.61859(18) 0.41921(15) 0.94701(9) 0.0541(4) Uani 1 1 d . . . . .
H24 H 0.588963 0.407813 0.989769 0.065 Uiso 1 1 calc R . . . .
C66 C 0.3015(2) 1.35560(17) 0.70875(11) 0.0682(6) Uani 1 1 d . . . . .
H66 H 0.359699 1.378986 0.725071 0.082 Uiso 1 1 calc R . . . .
C43 C 0.9106(2) 0.79474(15) 0.95376(10) 0.0606(5) Uani 1 1 d . . . . .
H43 H 0.916080 0.848226 0.973619 0.073 Uiso 1 1 calc R . . . .
C38 C 1.19493(18) 0.26504(15) 0.86639(10) 0.0580(5) Uani 1 1 d . . . . .
H38 H 1.220223 0.203329 0.849411 0.070 Uiso 1 1 calc R . . . .
C42 C 1.00305(19) 0.70168(15) 0.96167(9) 0.0559(4) Uani 1 1 d . . . . .
H42 H 1.071710 0.691014 0.987198 0.067 Uiso 1 1 calc R . . . .
C49 C 0.0720(2) 0.95315(17) 0.80511(9) 0.0625(5) Uani 1 1 d . . . . .
H49 H 0.043403 0.960077 0.847568 0.075 Uiso 1 1 calc R . . . .
C68 C 0.1011(2) 1.39006(17) 0.66699(12) 0.0766(7) Uani 1 1 d . . . . .
H68 H 0.022634 1.437276 0.654457 0.092 Uiso 1 1 calc R . . . .
C67 C 0.1880(3) 1.42357(17) 0.68958(12) 0.0812(8) Uani 1 1 d . . . . .
H67 H 0.169037 1.494124 0.691853 0.097 Uiso 1 1 calc R . . . .
C60 C 0.6277(2) 1.0498(2) 0.74268(11) 0.0822(8) Uani 1 1 d . . . . .
H60 H 0.665075 1.093009 0.756737 0.099 Uiso 1 1 calc R . . . .
C62 C 0.6407(2) 0.8828(2) 0.72234(12) 0.0847(8) Uani 1 1 d . . . . .
H62 H 0.686068 0.812511 0.722800 0.102 Uiso 1 1 calc R . . . .
C61 C 0.6937(2) 0.9465(3) 0.74243(13) 0.0958(10) Uani 1 1 d . . . . .
H61 H 0.776411 0.919811 0.756318 0.115 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
Si01 C53 1.8380(16) . ?
Si01 C47 1.8473(16) . ?
Si01 C64 1.8439(16) . ?
Si01 C58 1.8446(16) . ?
Si2 C28 1.8463(15) . ?
Si2 C22 1.8488(16) . ?
Si2 C34 1.8505(16) . ?
Si2 C40 1.8461(16) . ?
O6 C35 1.383(2) . ?
O6 C41 1.376(2) . ?
N10 C11 1.3368(19) . ?
N10 C0AA 1.3378(19) . ?
N13 C18 1.4492(18) . ?
N13 C52 1.4196(18) . ?
N13 C46 1.4122(19) . ?
N12 C21 1.4152(19) . ?
N12 C8 1.4416(18) . ?
N12 C27 1.4146(18) . ?
O7 C59 1.378(2) . ?
O7 C65 1.374(2) . ?
N11 C16 1.344(2) . ?
N11 C6 1.340(2) . ?
C18 C17 1.370(2) . ?
C18 C19 1.405(2) . ?
C52 C53 1.407(2) . ?
C52 C57 1.408(2) . ?
C21 C22 1.409(2) . ?
C21 C26 1.399(2) . ?
C11 C16 1.4277(19) . ?
C11 C12 1.450(2) . ?
C8 C7 1.375(2) . ?
C8 C9 1.400(2) . ?
C46 C47 1.410(2) . ?
C46 C51 1.406(2) . ?
C53 C54 1.400(2) . ?
C28 C27 1.405(2) . ?
C28 C29 1.402(2) . ?
C22 C23 1.404(2) . ?
C27 C32 1.409(2) . ?
C2 C3 1.408(2) . ?
C2 C0AA 1.450(2) . ?
C2 C7 1.403(2) . ?
C16 C15 1.434(2) . ?
C3 C4 1.433(2) . ?
C3 C10 1.410(2) . ?
C0AA C6 1.4268(19) . ?
C13 C12 1.414(2) . ?
C13 C20 1.401(2) . ?
C13 C14 1.442(2) . ?
C32 H32 0.9400 . ?
C32 C31 1.371(2) . ?
C17 H17 0.9400 . ?
C17 C12 1.4110(19) . ?
C20 H20 0.9400 . ?
C20 C19 1.376(2) . ?
C7 H7 0.9400 . ?
C6 C5 1.437(2) . ?
C34 C35 1.390(2) . ?
C34 C39 1.402(2) . ?
C4 H4 0.9400 . ?
C4 C5 1.343(2) . ?
C47 C48 1.404(2) . ?
C35 C36 1.394(2) . ?
C64 C65 1.393(2) . ?
C64 C69 1.406(2) . ?
C40 C41 1.391(2) . ?
C40 C45 1.407(2) . ?
C19 H19 0.9400 . ?
C57 H57 0.9400 . ?
C57 C56 1.378(2) . ?
C58 C59 1.390(2) . ?
C58 C63 1.403(3) . ?
C31 H31 0.9400 . ?
C31 C30 1.382(2) . ?
C5 H5 0.9400 . ?
C51 H51 0.9400 . ?
C51 C50 1.376(2) . ?
C55 H55 0.9400 . ?
C55 C54 1.376(2) . ?
C55 C56 1.375(2) . ?
C54 H54 0.9400 . ?
C56 H56 0.9400 . ?
C14 H14 0.9400 . ?
C14 C15 1.346(3) . ?
C15 H15 0.9400 . ?
C9 H9 0.9400 . ?
C9 C10 1.368(2) . ?
C29 H29 0.9400 . ?
C29 C30 1.376(2) . ?
C30 H30 0.9400 . ?
C59 C60 1.397(3) . ?
C65 C66 1.393(3) . ?
C23 H23 0.9400 . ?
C23 C24 1.380(2) . ?
C41 C42 1.398(2) . ?
C45 H45 0.9400 . ?
C45 C44 1.377(3) . ?
C10 H10 0.9400 . ?
C39 H39 0.9400 . ?
C39 C38 1.378(2) . ?
C69 H69 0.9400 . ?
C69 C68 1.376(3) . ?
C26 H26 0.9400 . ?
C26 C25 1.382(2) . ?
C50 H50 0.9400 . ?
C50 C49 1.381(3) . ?
C36 H36 0.9400 . ?
C36 C37 1.365(3) . ?
C25 H25 0.9400 . ?
C25 C24 1.381(3) . ?
C63 H63 0.9400 . ?
C63 C62 1.373(3) . ?
C44 H44 0.9400 . ?
C44 C43 1.389(3) . ?
C48 H48 0.9400 . ?
C48 C49 1.374(3) . ?
C37 H37 0.9400 . ?
C37 C38 1.381(3) . ?
C24 H24 0.9400 . ?
C66 H66 0.9400 . ?
C66 C67 1.364(4) . ?
C43 H43 0.9400 . ?
C43 C42 1.362(3) . ?
C38 H38 0.9400 . ?
C42 H42 0.9400 . ?
C49 H49 0.9400 . ?
C68 H68 0.9400 . ?
C68 C67 1.374(4) . ?
C67 H67 0.9400 . ?
C60 H60 0.9400 . ?
C60 C61 1.383(4) . ?
C62 H62 0.9400 . ?
C62 C61 1.364(4) . ?
C61 H61 0.9400 . ?

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
C53 Si01 C47 101.14(7) . . ?
C53 Si01 C64 113.63(7) . . ?
C53 Si01 C58 111.35(7) . . ?
C64 Si01 C47 116.60(7) . . ?
C64 Si01 C58 100.79(8) . . ?
C58 Si01 C47 113.83(7) . . ?
C28 Si2 C22 100.83(7) . . ?
C28 Si2 C34 114.06(7) . . ?
C22 Si2 C34 113.46(7) . . ?
C40 Si2 C28 111.14(7) . . ?
C40 Si2 C22 117.16(7) . . ?
C40 Si2 C34 100.80(7) . . ?
C41 O6 C35 125.43(12) . . ?
C11 N10 C0AA 117.25(12) . . ?
C52 N13 C18 114.84(12) . . ?
C46 N13 C18 117.89(12) . . ?
C46 N13 C52 126.38(12) . . ?
C21 N12 C8 116.99(12) . . ?
C27 N12 C21 125.91(12) . . ?
C27 N12 C8 117.07(12) . . ?
C65 O7 C59 125.56(13) . . ?
C6 N11 C16 116.84(12) . . ?
C17 C18 N13 120.05(13) . . ?
C17 C18 C19 120.51(14) . . ?
C19 C18 N13 119.28(13) . . ?
C53 C52 N13 122.83(13) . . ?
C53 C52 C57 118.23(13) . . ?
C57 C52 N13 118.95(13) . . ?
C22 C21 N12 122.61(13) . . ?
C26 C21 N12 118.23(13) . . ?
C26 C21 C22 119.16(14) . . ?
N10 C11 C16 121.36(14) . . ?
N10 C11 C12 118.91(12) . . ?
C16 C11 C12 119.73(13) . . ?
C7 C8 N12 121.01(13) . . ?
C7 C8 C9 120.61(14) . . ?
C9 C8 N12 118.38(14) . . ?
C47 C46 N13 123.03(13) . . ?
C51 C46 N13 118.53(13) . . ?
C51 C46 C47 118.44(14) . . ?
C52 C53 Si01 121.42(11) . . ?
C54 C53 Si01 120.02(11) . . ?
C54 C53 C52 118.25(14) . . ?
C27 C28 Si2 121.49(11) . . ?
C29 C28 Si2 120.23(11) . . ?
C29 C28 C27 118.27(14) . . ?
C21 C22 Si2 120.38(11) . . ?
C23 C22 Si2 121.36(12) . . ?
C23 C22 C21 118.15(14) . . ?
C28 C27 N12 121.87(13) . . ?
C28 C27 C32 118.93(13) . . ?
C32 C27 N12 119.20(13) . . ?
C3 C2 C0AA 119.18(13) . . ?
C7 C2 C3 119.72(14) . . ?
C7 C2 C0AA 121.09(13) . . ?
N11 C16 C11 121.46(14) . . ?
N11 C16 C15 119.39(13) . . ?
C11 C16 C15 119.14(15) . . ?
C2 C3 C4 119.27(15) . . ?
C2 C3 C10 118.80(14) . . ?
C10 C3 C4 121.93(15) . . ?
N10 C0AA C2 118.97(12) . . ?
N10 C0AA C6 121.42(14) . . ?
C6 C0AA C2 119.61(14) . . ?
C12 C13 C14 119.50(15) . . ?
C20 C13 C12 118.83(14) . . ?
C20 C13 C14 121.67(14) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 C27 120.73(14) . . ?
C31 C32 H32 119.6 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C12 120.06(14) . . ?
C12 C17 H17 120.0 . . ?
C13 C12 C11 118.85(13) . . ?
C17 C12 C11 121.47(13) . . ?
C17 C12 C13 119.66(14) . . ?
C13 C20 H20 119.5 . . ?
C19 C20 C13 120.95(15) . . ?
C19 C20 H20 119.5 . . ?
C8 C7 C2 120.05(14) . . ?
C8 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
N11 C6 C0AA 121.49(14) . . ?
N11 C6 C5 119.63(13) . . ?
C0AA C6 C5 118.86(14) . . ?
C35 C34 Si2 121.46(12) . . ?
C35 C34 C39 116.53(15) . . ?
C39 C34 Si2 122.01(12) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 C3 122.18(15) . . ?
C5 C4 H4 118.9 . . ?
C46 C47 Si01 121.32(12) . . ?
C48 C47 Si01 120.57(12) . . ?
C48 C47 C46 118.03(15) . . ?
O6 C35 C34 125.16(14) . . ?
O6 C35 C36 113.07(14) . . ?
C34 C35 C36 121.77(16) . . ?
C65 C64 Si01 121.07(12) . . ?
C65 C64 C69 116.84(16) . . ?
C69 C64 Si01 121.94(13) . . ?
C41 C40 Si2 121.32(12) . . ?
C41 C40 C45 116.72(15) . . ?
C45 C40 Si2 121.80(12) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.94(15) . . ?
C20 C19 H19 120.0 . . ?
C52 C57 H57 119.3 . . ?
C56 C57 C52 121.38(14) . . ?
C56 C57 H57 119.3 . . ?
C59 C58 Si01 121.76(13) . . ?
C59 C58 C63 116.98(17) . . ?
C63 C58 Si01 121.22(15) . . ?
C32 C31 H31 119.5 . . ?
C32 C31 C30 121.03(15) . . ?
C30 C31 H31 119.5 . . ?
C6 C5 H5 119.6 . . ?
C4 C5 C6 120.81(14) . . ?
C4 C5 H5 119.6 . . ?
C46 C51 H51 119.3 . . ?
C50 C51 C46 121.37(15) . . ?
C50 C51 H51 119.3 . . ?
C54 C55 H55 120.8 . . ?
C56 C55 H55 120.8 . . ?
C56 C55 C54 118.48(15) . . ?
C53 C54 H54 118.6 . . ?
C55 C54 C53 122.83(15) . . ?
C55 C54 H54 118.6 . . ?
C57 C56 H56 119.6 . . ?
C55 C56 C57 120.72(15) . . ?
C55 C56 H56 119.6 . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.68(15) . . ?
C15 C14 H14 119.2 . . ?
C16 C15 H15 119.5 . . ?
C14 C15 C16 120.98(14) . . ?
C14 C15 H15 119.5 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.95(15) . . ?
C10 C9 H9 120.0 . . ?
C28 C29 H29 118.9 . . ?
C30 C29 C28 122.28(15) . . ?
C30 C29 H29 118.9 . . ?
C31 C30 H30 120.6 . . ?
C29 C30 C31 118.75(15) . . ?
C29 C30 H30 120.6 . . ?
O7 C59 C58 124.98(15) . . ?
O7 C59 C60 113.98(19) . . ?
C58 C59 C60 121.0(2) . . ?
O7 C65 C64 125.69(15) . . ?
O7 C65 C66 113.01(17) . . ?
C64 C65 C66 121.30(19) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 C22 122.27(16) . . ?
C24 C23 H23 118.9 . . ?
O6 C41 C40 125.49(14) . . ?
O6 C41 C42 113.25(15) . . ?
C40 C41 C42 121.25(16) . . ?
C40 C45 H45 118.9 . . ?
C44 C45 C40 122.22(17) . . ?
C44 C45 H45 118.9 . . ?
C3 C10 H10 119.6 . . ?
C9 C10 C3 120.86(15) . . ?
C9 C10 H10 119.6 . . ?
C34 C39 H39 118.9 . . ?
C38 C39 C34 122.20(16) . . ?
C38 C39 H39 118.9 . . ?
C64 C69 H69 119.2 . . ?
C68 C69 C64 121.6(2) . . ?
C68 C69 H69 119.2 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.72(16) . . ?
C25 C26 H26 119.6 . . ?
C51 C50 H50 119.6 . . ?
C51 C50 C49 120.79(16) . . ?
C49 C50 H50 119.6 . . ?
C35 C36 H36 120.2 . . ?
C37 C36 C35 119.52(17) . . ?
C37 C36 H36 120.2 . . ?
C26 C25 H25 119.5 . . ?
C24 C25 C26 120.94(16) . . ?
C24 C25 H25 119.5 . . ?
C58 C63 H63 118.8 . . ?
C62 C63 C58 122.4(2) . . ?
C62 C63 H63 118.8 . . ?
C45 C44 H44 120.4 . . ?
C45 C44 C43 119.23(18) . . ?
C43 C44 H44 120.4 . . ?
C47 C48 H48 118.5 . . ?
C49 C48 C47 122.96(16) . . ?
C49 C48 H48 118.5 . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.77(17) . . ?
C38 C37 H37 119.6 . . ?
C23 C24 C25 118.70(16) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C65 C66 H66 120.1 . . ?
C67 C66 C65 119.8(2) . . ?
C67 C66 H66 120.1 . . ?
C44 C43 H43 119.8 . . ?
C42 C43 C44 120.37(17) . . ?
C42 C43 H43 119.8 . . ?
C39 C38 C37 119.21(17) . . ?
C39 C38 H38 120.4 . . ?
C37 C38 H38 120.4 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.21(18) . . ?
C43 C42 H42 119.9 . . ?
C50 C49 H49 120.8 . . ?
C48 C49 C50 118.39(17) . . ?
C48 C49 H49 120.8 . . ?
C69 C68 H68 120.2 . . ?
C67 C68 C69 119.7(2) . . ?
C67 C68 H68 120.2 . . ?
C66 C67 C68 120.73(19) . . ?
C66 C67 H67 119.6 . . ?
C68 C67 H67 119.6 . . ?
C59 C60 H60 120.3 . . ?
C61 C60 C59 119.3(2) . . ?
C61 C60 H60 120.3 . . ?
C63 C62 H62 120.4 . . ?
C61 C62 C63 119.2(2) . . ?
C61 C62 H62 120.4 . . ?
C60 C61 H61 119.5 . . ?
C62 C61 C60 121.0(2) . . ?
C62 C61 H61 119.5 . . ?

_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 0.056 0.000 0.000 817.6 211.7 ?
2 0.140 -0.027 0.363 10.7 0.0 ?
3 0.860 0.027 0.637 10.7 0.0 ?

_olex2_exptl_crystal_mounting_method loop
_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 1.989
_oxdiff_exptl_absorpt_empirical_full_min 0.692
