# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_compound_1
_database_code_depnum_ccdc_archive 'CCDC 1914471'
loop_
_audit_author_name
_audit_author_address
'Philipp Frisch'
;TUM, Department of Chemistry
Germany
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-06-19 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_vrf_PLAT601_compound_1          
;
PROBLEM:  Structure Contains Solvent Accessible VOIDS of 457 Ang**3
RESPONSE: 
	The structure contains "tunnels/voids" formed by the supersilyl-moieties.
	It is possible, that diethylether molecules were initially present
	in these voids, which then left the crystal. During refinement, no electron
	density was found in these voids. The highest peak in the final
	difference map is only +0.81 e**-/Ang**3 and no model for any
	additional solvent molecules could be found. SQUEEZE was not used.
;

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H51 N4 Si2, 2(C2 H3 N), Cl'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C30 H57 Cl1 N6 Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         593.45
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' 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'
Cl Cl 0.1484 0.1585 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3'
_symmetry_Int_Tables_number      148

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -y,x-y,z
3 -x+y,-x,z
4 -x,-y,-z
5 y,-x+y,-z
6 x-y,x,-z
7 1/3+x,2/3+y,2/3+z
8 1/3-y,2/3+x-y,2/3+z
9 1/3-x+y,2/3-x,2/3+z
10 1/3-x,2/3-y,2/3-z
11 1/3+y,2/3-x+y,2/3-z
12 1/3+x-y,2/3+x,2/3-z
13 2/3+x,1/3+y,1/3+z
14 2/3-y,1/3+x-y,1/3+z
15 2/3-x+y,1/3-x,1/3+z
16 2/3-x,1/3-y,1/3-z
17 2/3+y,1/3-x+y,1/3-z
18 2/3+x-y,1/3+x,1/3-z

_cell_length_a                   45.605(5)
_cell_length_b                   45.605(5)
_cell_length_c                   9.2968(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     16745(5)
_cell_formula_units_Z            18
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9029
_cell_measurement_theta_min      2.2505
_cell_measurement_theta_max      25.2889
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear orange'

_exptl_crystal_size_max          0.472
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.178
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             5832
_exptl_absorpt_coefficient_mu    0.193
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.7088
_exptl_absorpt_correction_T_max  0.7452

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Frisch
scanspeed                           4 s per frame
dx                                  42 mm
9999 frames measured in 99 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            226492
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_unetI/netI     0.0166
_diffrn_reflns_limit_h_min       -54
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             6800
# number of observed reflections (> n sig(I))
_reflns_number_gt                5960
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0634P)²+45.3570P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         6800
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1296
_refine_ls_wR_factor_gt          0.1240
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.061

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si Uani 0.40338(2) 0.52100(2) 0.78361(6) 1.000 0.0177(2) d . . .
Si2 Si Uani 0.41461(2) 0.56811(2) 0.93933(7) 1.000 0.0220(2) d . . .
Cl1 Cl Uani 0.43607(2) 0.44457(2) 0.39356(5) 1.000 0.0198(1) d . . .
N1 N Uani 0.33245(4) 0.46450(4) 0.86990(18) 1.000 0.0169(5) d . . .
N2 N Uani 0.35340(4) 0.45608(4) 0.67919(18) 1.000 0.0175(5) d . . .
N3 N Uani 0.42532(4) 0.47694(4) 0.93958(17) 1.000 0.0178(5) d . . .
N4 N Uani 0.45395(4) 0.50005(4) 0.74854(17) 1.000 0.0164(5) d . . .
C1 C Uani 0.45919(5) 0.60059(6) 0.8579(3) 1.000 0.0279(7) d . . .
C2 C Uani 0.45603(6) 0.60790(6) 0.6982(3) 1.000 0.0333(7) d . . .
C3 C Uani 0.47812(6) 0.63502(6) 0.9354(3) 1.000 0.0365(8) d . . .
C4 C Uani 0.48297(5) 0.58587(6) 0.8604(3) 1.000 0.0292(7) d . . .
C5 C Uani 0.41838(6) 0.56772(6) 1.1498(3) 1.000 0.0324(7) d . . .
C6 C Uani 0.42286(7) 0.60063(7) 1.2189(3) 1.000 0.0429(8) d . . .
C7 C Uani 0.38776(6) 0.53859(6) 1.2257(3) 1.000 0.0363(8) d . . .
C8 C Uani 0.44903(6) 0.56400(7) 1.1916(3) 1.000 0.0393(8) d . . .
C9 C Uani 0.38160(6) 0.58173(6) 0.8835(3) 1.000 0.0353(8) d . . .
C10 C Uani 0.39663(7) 0.62058(6) 0.8904(3) 1.000 0.0431(9) d . . .
C11 C Uani 0.35009(6) 0.56649(7) 0.9813(4) 1.000 0.0478(9) d . . .
C12 C Uani 0.36860(7) 0.56994(7) 0.7306(3) 1.000 0.0447(9) d . . .
C13 C Uani 0.36061(5) 0.47882(5) 0.7871(2) 1.000 0.0171(6) d . . .
C14 C Uani 0.30815(5) 0.43325(5) 0.8163(2) 1.000 0.0175(6) d . . .
C15 C Uani 0.32149(5) 0.42773(5) 0.6971(2) 1.000 0.0176(6) d . . .
C16 C Uani 0.32773(6) 0.47837(6) 1.0028(2) 1.000 0.0263(6) d . . .
C17 C Uani 0.27436(5) 0.41308(5) 0.8847(2) 1.000 0.0231(6) d . . .
C18 C Uani 0.30724(5) 0.39810(5) 0.5982(2) 1.000 0.0226(6) d . . .
C19 C Uani 0.37548(5) 0.46083(6) 0.5564(2) 1.000 0.0263(6) d . . .
C20 C Uani 0.42921(5) 0.49911(5) 0.8337(2) 1.000 0.0170(5) d . . .
C21 C Uani 0.44702(5) 0.46427(5) 0.9216(2) 1.000 0.0194(6) d . . .
C22 C Uani 0.46522(5) 0.47899(5) 0.8008(2) 1.000 0.0179(6) d . . .
C23 C Uani 0.40039(5) 0.46617(6) 1.0556(2) 1.000 0.0241(6) d . . .
C24 C Uani 0.44781(6) 0.43883(6) 1.0194(2) 1.000 0.0262(7) d . . .
C25 C Uani 0.49164(5) 0.47457(5) 0.7270(2) 1.000 0.0221(6) d . . .
C26 C Uani 0.46694(5) 0.51916(5) 0.6146(2) 1.000 0.0204(6) d . . .
N5 N Uani 0.32036(6) 0.41104(6) 0.2221(2) 1.000 0.0405(7) d . . .
C27 C Uani 0.33638(6) 0.39856(6) 0.2373(2) 1.000 0.0310(7) d . . .
C28 C Uani 0.35729(6) 0.38314(7) 0.2560(3) 1.000 0.0381(8) d . . .
N6 N Uani 0.35602(7) 0.38515(7) 0.8766(3) 1.000 0.0510(9) d . . .
C29 C Uani 0.37504(7) 0.38808(7) 0.7895(3) 1.000 0.0372(8) d . . .
C30 C Uani 0.39934(8) 0.39203(7) 0.6832(3) 1.000 0.0432(9) d . . .
H2A H Uiso 0.47860 0.62300 0.65870 1.000 0.0500 c RU . .
H2B H Uiso 0.44220 0.61870 0.69040 1.000 0.0500 c RU . .
H2C H Uiso 0.44530 0.58660 0.64410 1.000 0.0500 c RU . .
H3A H Uiso 0.49950 0.64970 0.88530 1.000 0.0550 c RU . .
H3B H Uiso 0.48290 0.63160 1.03480 1.000 0.0550 c RU . .
H3C H Uiso 0.46410 0.64570 0.93540 1.000 0.0550 c RU . .
H4A H Uiso 0.47190 0.56370 0.81320 1.000 0.0440 c RU . .
H4B H Uiso 0.48820 0.58340 0.96030 1.000 0.0440 c RU . .
H4C H Uiso 0.50400 0.60120 0.80930 1.000 0.0440 c RU . .
H6A H Uiso 0.44170 0.62030 1.17200 1.000 0.0640 c RU . .
H6B H Uiso 0.42770 0.60090 1.32170 1.000 0.0640 c RU . .
H6C H Uiso 0.40200 0.60160 1.20660 1.000 0.0640 c RU . .
H7A H Uiso 0.36720 0.53910 1.19980 1.000 0.0550 c RU . .
H7B H Uiso 0.39110 0.54110 1.33010 1.000 0.0550 c RU . .
H7C H Uiso 0.38550 0.51690 1.19560 1.000 0.0550 c RU . .
H8A H Uiso 0.44800 0.54480 1.13990 1.000 0.0590 c RU . .
H8B H Uiso 0.44860 0.56010 1.29550 1.000 0.0590 c RU . .
H8C H Uiso 0.47000 0.58470 1.16610 1.000 0.0590 c RU . .
H10A H Uiso 0.41570 0.63160 0.82340 1.000 0.0650 c RU . .
H10B H Uiso 0.40450 0.62860 0.98840 1.000 0.0650 c RU . .
H10C H Uiso 0.37920 0.62610 0.86390 1.000 0.0650 c RU . .
H11A H Uiso 0.33430 0.57370 0.94720 1.000 0.0720 c RU . .
H11B H Uiso 0.35690 0.57440 1.08020 1.000 0.0720 c RU . .
H11C H Uiso 0.33900 0.54170 0.97850 1.000 0.0720 c RU . .
H12A H Uiso 0.38780 0.57910 0.66380 1.000 0.0670 c RU . .
H12B H Uiso 0.35310 0.57810 0.70330 1.000 0.0670 c RU . .
H12C H Uiso 0.35660 0.54510 0.72690 1.000 0.0670 c RU . .
H16A H Uiso 0.34820 0.50000 1.02390 1.000 0.0390 c RU . .
H16B H Uiso 0.32340 0.46240 1.08170 1.000 0.0390 c RU . .
H16C H Uiso 0.30840 0.48210 0.99250 1.000 0.0390 c RU . .
H17A H Uiso 0.26170 0.42510 0.87500 1.000 0.0350 c RU . .
H17B H Uiso 0.27720 0.40980 0.98680 1.000 0.0350 c RU . .
H17C H Uiso 0.26190 0.39100 0.83730 1.000 0.0350 c RU . .
H18A H Uiso 0.30410 0.40510 0.50260 1.000 0.0340 c RU . .
H18B H Uiso 0.28540 0.38040 0.63540 1.000 0.0340 c RU . .
H18C H Uiso 0.32290 0.38930 0.59160 1.000 0.0340 c RU . .
H19A H Uiso 0.36160 0.44900 0.47240 1.000 0.0390 c RU . .
H19B H Uiso 0.39030 0.45170 0.57980 1.000 0.0390 c RU . .
H19C H Uiso 0.38930 0.48500 0.53490 1.000 0.0390 c RU . .
H23A H Uiso 0.39270 0.48260 1.06620 1.000 0.0360 c RU . .
H23B H Uiso 0.41070 0.46480 1.14570 1.000 0.0360 c RU . .
H23C H Uiso 0.38100 0.44390 1.03250 1.000 0.0360 c RU . .
H24A H Uiso 0.42610 0.41760 1.01400 1.000 0.0390 c RU . .
H24B H Uiso 0.45170 0.44740 1.11830 1.000 0.0390 c RU . .
H24C H Uiso 0.46610 0.43480 0.99030 1.000 0.0390 c RU . .
H25A H Uiso 0.48340 0.46460 0.63180 1.000 0.0330 c RU . .
H25B H Uiso 0.49660 0.45950 0.78410 1.000 0.0330 c RU . .
H25C H Uiso 0.51220 0.49660 0.71650 1.000 0.0330 c RU . .
H26A H Uiso 0.46300 0.50350 0.53530 1.000 0.0310 c RU . .
H26B H Uiso 0.49130 0.53500 0.62420 1.000 0.0310 c RU . .
H26C H Uiso 0.45530 0.53190 0.59490 1.000 0.0310 c RU . .
H28A H Uiso 0.36100 0.37560 0.16250 1.000 0.0570 c RU . .
H28B H Uiso 0.34590 0.36360 0.32060 1.000 0.0570 c RU . .
H28C H Uiso 0.37910 0.39970 0.29760 1.000 0.0570 c RU . .
H30A H Uiso 0.40330 0.41060 0.61820 1.000 0.0650 c RU . .
H30B H Uiso 0.39080 0.37100 0.62810 1.000 0.0650 c RU . .
H30C H Uiso 0.42060 0.39720 0.73030 1.000 0.0650 c RU . .


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 Si2 2.4236(11) . . yes
Si1 C13 1.938(2) . . yes
Si1 C20 1.944(3) . . yes
Si2 C1 1.972(3) . . yes
Si2 C5 1.965(3) . . yes
Si2 C9 1.964(3) . . yes
N1 C13 1.353(3) . . yes
N1 C14 1.389(3) . . yes
N1 C16 1.452(3) . . yes
N2 C13 1.360(3) . . yes
N2 C15 1.391(3) . . yes
N2 C19 1.465(3) . . yes
N3 C20 1.358(3) . . yes
N3 C21 1.383(3) . . yes
N3 C23 1.463(3) . . yes
N4 C20 1.361(3) . . yes
N4 C22 1.384(3) . . yes
N4 C26 1.465(2) . . yes
C1 C2 1.544(4) . . no
C1 C3 1.541(3) . . no
C1 C4 1.535(4) . . no
C5 C6 1.549(4) . . no
C5 C7 1.536(4) . . no
C5 C8 1.540(4) . . no
C9 C10 1.549(3) . . no
C9 C11 1.541(4) . . no
C9 C12 1.531(4) . . no
C14 C15 1.347(3) . . no
C14 C17 1.486(3) . . no
C15 C18 1.489(3) . . no
C21 C22 1.358(3) . . no
C21 C24 1.489(3) . . no
C22 C25 1.485(3) . . no
C2 H2A 0.9800 . . no
C2 H2B 0.9800 . . no
C2 H2C 0.9800 . . no
C3 H3A 0.9800 . . no
C3 H3B 0.9800 . . no
C3 H3C 0.9800 . . no
C4 H4A 0.9800 . . no
C4 H4B 0.9800 . . no
C4 H4C 0.9800 . . no
N5 C27 1.137(4) . . yes
C6 H6A 0.9800 . . no
C6 H6C 0.9800 . . no
C6 H6B 0.9800 . . no
C7 H7A 0.9800 . . no
C7 H7C 0.9800 . . no
C7 H7B 0.9800 . . no
C8 H8A 0.9800 . . no
C8 H8B 0.9800 . . no
C8 H8C 0.9800 . . no
C10 H10A 0.9800 . . no
C10 H10B 0.9800 . . no
C10 H10C 0.9800 . . no
C11 H11B 0.9800 . . no
C11 H11C 0.9800 . . no
C11 H11A 0.9800 . . no
C12 H12A 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C16 H16A 0.9800 . . no
C16 H16B 0.9800 . . no
C16 H16C 0.9800 . . no
C17 H17B 0.9800 . . no
C17 H17C 0.9800 . . no
C17 H17A 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18C 0.9800 . . no
C18 H18A 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no
C19 H19A 0.9800 . . no
C23 H23A 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23C 0.9800 . . no
C24 H24A 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24C 0.9800 . . no
C25 H25B 0.9800 . . no
C25 H25C 0.9800 . . no
C25 H25A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C26 H26A 0.9800 . . no
C27 C28 1.451(4) . . no
N6 C29 1.145(5) . . yes
C28 H28B 0.9800 . . no
C28 H28C 0.9800 . . no
C28 H28A 0.9800 . . no
C29 C30 1.427(5) . . no
C30 H30A 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si2 Si1 C13 122.12(8) . . . yes
Si2 Si1 C20 113.49(7) . . . yes
C13 Si1 C20 93.09(10) . . . yes
Si1 Si2 C1 96.78(8) . . . yes
Si1 Si2 C5 124.57(8) . . . yes
Si1 Si2 C9 105.48(9) . . . yes
C1 Si2 C5 109.09(12) . . . yes
C1 Si2 C9 109.05(11) . . . yes
C5 Si2 C9 110.51(13) . . . yes
C13 N1 C14 111.66(17) . . . yes
C13 N1 C16 125.84(18) . . . yes
C14 N1 C16 122.43(19) . . . yes
C13 N2 C15 111.23(18) . . . yes
C13 N2 C19 125.17(18) . . . yes
C15 N2 C19 123.57(17) . . . yes
C20 N3 C21 111.66(18) . . . yes
C20 N3 C23 125.1(2) . . . yes
C21 N3 C23 123.18(17) . . . yes
C20 N4 C22 111.31(17) . . . yes
C20 N4 C26 126.55(19) . . . yes
C22 N4 C26 122.09(19) . . . yes
Si2 C1 C2 111.03(18) . . . yes
Si2 C1 C3 115.33(19) . . . yes
Si2 C1 C4 110.75(16) . . . yes
C2 C1 C3 107.2(2) . . . no
C2 C1 C4 105.8(2) . . . no
C3 C1 C4 106.3(2) . . . no
Si2 C5 C6 111.95(18) . . . yes
Si2 C5 C7 114.81(19) . . . yes
Si2 C5 C8 109.92(19) . . . yes
C6 C5 C7 105.7(2) . . . no
C6 C5 C8 108.4(2) . . . no
C7 C5 C8 105.8(2) . . . no
Si2 C9 C10 112.3(2) . . . yes
Si2 C9 C11 113.00(19) . . . yes
Si2 C9 C12 111.0(2) . . . yes
C10 C9 C11 105.7(2) . . . no
C10 C9 C12 108.2(2) . . . no
C11 C9 C12 106.2(2) . . . no
Si1 C13 N1 136.92(15) . . . yes
Si1 C13 N2 118.97(16) . . . yes
N1 C13 N2 104.03(17) . . . yes
N1 C14 C15 106.49(19) . . . yes
N1 C14 C17 122.02(18) . . . yes
C15 C14 C17 131.44(19) . . . no
N2 C15 C14 106.56(17) . . . yes
N2 C15 C18 123.28(19) . . . yes
C14 C15 C18 130.2(2) . . . no
Si1 C20 N3 132.00(18) . . . yes
Si1 C20 N4 123.38(14) . . . yes
N3 C20 N4 104.05(19) . . . yes
N3 C21 C22 106.36(18) . . . yes
N3 C21 C24 123.57(19) . . . yes
C22 C21 C24 130.1(2) . . . no
N4 C22 C21 106.6(2) . . . yes
N4 C22 C25 122.67(17) . . . yes
C21 C22 C25 130.7(2) . . . no
C1 C2 H2A 109.00 . . . no
C1 C2 H2B 109.00 . . . no
C1 C2 H2C 109.00 . . . no
H2A C2 H2B 109.00 . . . no
H2A C2 H2C 109.00 . . . no
H2B C2 H2C 109.00 . . . no
C1 C3 H3A 109.00 . . . no
C1 C3 H3B 110.00 . . . no
C1 C3 H3C 110.00 . . . no
H3A C3 H3B 109.00 . . . no
H3A C3 H3C 110.00 . . . no
H3B C3 H3C 109.00 . . . no
C1 C4 H4A 109.00 . . . no
C1 C4 H4B 109.00 . . . no
C1 C4 H4C 109.00 . . . no
H4A C4 H4B 110.00 . . . no
H4A C4 H4C 110.00 . . . no
H4B C4 H4C 109.00 . . . no
C5 C6 H6A 109.00 . . . no
C5 C6 H6B 110.00 . . . no
C5 C6 H6C 110.00 . . . no
H6A C6 H6B 109.00 . . . no
H6A C6 H6C 109.00 . . . no
H6B C6 H6C 109.00 . . . no
C5 C7 H7A 109.00 . . . no
C5 C7 H7B 109.00 . . . no
C5 C7 H7C 109.00 . . . no
H7A C7 H7B 110.00 . . . no
H7A C7 H7C 110.00 . . . no
H7B C7 H7C 109.00 . . . no
C5 C8 H8A 110.00 . . . no
C5 C8 H8B 109.00 . . . no
C5 C8 H8C 110.00 . . . no
H8A C8 H8B 109.00 . . . no
H8A C8 H8C 109.00 . . . no
H8B C8 H8C 110.00 . . . no
C9 C10 H10A 109.00 . . . no
C9 C10 H10B 110.00 . . . no
C9 C10 H10C 109.00 . . . no
H10A C10 H10B 110.00 . . . no
H10A C10 H10C 110.00 . . . no
H10B C10 H10C 109.00 . . . no
C9 C11 H11A 109.00 . . . no
C9 C11 H11B 110.00 . . . no
C9 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 110.00 . . . no
H11B C11 H11C 110.00 . . . no
C9 C12 H12A 109.00 . . . no
C9 C12 H12B 109.00 . . . no
C9 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 110.00 . . . no
N1 C16 H16A 110.00 . . . no
N1 C16 H16B 109.00 . . . no
N1 C16 H16C 109.00 . . . no
H16A C16 H16B 110.00 . . . no
H16A C16 H16C 109.00 . . . no
H16B C16 H16C 110.00 . . . no
C14 C17 H17A 109.00 . . . no
C14 C17 H17B 110.00 . . . no
C14 C17 H17C 109.00 . . . no
H17A C17 H17B 110.00 . . . no
H17A C17 H17C 109.00 . . . no
H17B C17 H17C 109.00 . . . no
C15 C18 H18A 109.00 . . . no
C15 C18 H18B 109.00 . . . no
C15 C18 H18C 109.00 . . . no
H18A C18 H18B 110.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 109.00 . . . no
N2 C19 H19A 109.00 . . . no
N2 C19 H19B 109.00 . . . no
N2 C19 H19C 109.00 . . . no
H19A C19 H19B 110.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 109.00 . . . no
N3 C23 H23A 109.00 . . . no
N3 C23 H23B 110.00 . . . no
N3 C23 H23C 109.00 . . . no
H23A C23 H23B 109.00 . . . no
H23A C23 H23C 109.00 . . . no
H23B C23 H23C 110.00 . . . no
C21 C24 H24A 109.00 . . . no
C21 C24 H24B 109.00 . . . no
C21 C24 H24C 109.00 . . . no
H24A C24 H24B 110.00 . . . no
H24A C24 H24C 110.00 . . . no
H24B C24 H24C 109.00 . . . no
C22 C25 H25A 109.00 . . . no
C22 C25 H25B 109.00 . . . no
C22 C25 H25C 109.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 110.00 . . . no
H25B C25 H25C 110.00 . . . no
N4 C26 H26A 110.00 . . . no
N4 C26 H26B 109.00 . . . no
N4 C26 H26C 109.00 . . . no
H26A C26 H26B 109.00 . . . no
H26A C26 H26C 110.00 . . . no
H26B C26 H26C 109.00 . . . no
N5 C27 C28 179.1(3) . . . yes
C27 C28 H28A 110.00 . . . no
C27 C28 H28B 110.00 . . . no
C27 C28 H28C 110.00 . . . no
H28A C28 H28B 109.00 . . . no
H28A C28 H28C 110.00 . . . no
H28B C28 H28C 109.00 . . . no
N6 C29 C30 178.7(3) . . . yes
C29 C30 H30A 109.00 . . . no
C29 C30 H30B 110.00 . . . no
C29 C30 H30C 109.00 . . . no
H30A C30 H30B 110.00 . . . no
H30A C30 H30C 110.00 . . . no
H30B C30 H30C 109.00 . . . no

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
C13 Si1 Si2 C1 -174.70(12) . . . . no
C13 Si1 Si2 C5 66.49(15) . . . . no
C13 Si1 Si2 C9 -62.74(12) . . . . no
C20 Si1 Si2 C1 75.29(11) . . . . no
C20 Si1 Si2 C5 -43.52(15) . . . . no
C20 Si1 Si2 C9 -172.75(11) . . . . no
C20 Si1 C13 N2 -72.44(18) . . . . no
Si2 Si1 C13 N2 167.22(14) . . . . no
C13 Si1 C20 N3 -49.8(2) . . . . no
Si2 Si1 C20 N4 -112.72(16) . . . . no
Si2 Si1 C20 N3 77.4(2) . . . . no
C20 Si1 C13 N1 111.4(2) . . . . no
C13 Si1 C20 N4 120.12(17) . . . . no
Si2 Si1 C13 N1 -8.9(3) . . . . no
C9 Si2 C1 C2 -46.4(2) . . . . no
C5 Si2 C1 C2 -167.17(17) . . . . no
C9 Si2 C1 C4 -163.57(18) . . . . no
Si1 Si2 C1 C2 62.60(17) . . . . no
C9 Si2 C5 C6 -48.4(2) . . . . no
Si1 Si2 C5 C6 -175.51(17) . . . . no
C1 Si2 C5 C6 71.5(2) . . . . no
C5 Si2 C1 C4 75.7(2) . . . . no
Si1 Si2 C5 C8 64.0(2) . . . . no
C1 Si2 C5 C8 -49.0(2) . . . . no
C9 Si2 C5 C8 -168.83(16) . . . . no
Si1 Si2 C9 C10 -143.22(17) . . . . no
C1 Si2 C9 C10 -40.2(2) . . . . no
C5 Si2 C9 C10 79.7(2) . . . . no
Si1 Si2 C9 C11 97.27(19) . . . . no
C1 Si2 C9 C11 -159.72(19) . . . . no
C5 Si2 C9 C11 -39.8(2) . . . . no
Si1 Si2 C9 C12 -21.93(19) . . . . no
C1 Si2 C9 C12 81.1(2) . . . . no
C5 Si2 C9 C12 -159.00(18) . . . . no
Si1 Si2 C5 C7 -55.1(2) . . . . no
C1 Si2 C5 C7 -168.01(19) . . . . no
C9 Si2 C5 C7 72.1(2) . . . . no
Si1 Si2 C1 C4 -54.58(18) . . . . no
Si1 Si2 C1 C3 -175.30(18) . . . . no
C5 Si2 C1 C3 -45.1(2) . . . . no
C9 Si2 C1 C3 75.7(2) . . . . no
C14 N1 C13 N2 0.6(2) . . . . no
C16 N1 C13 Si1 -5.7(4) . . . . no
C16 N1 C13 N2 177.8(2) . . . . no
C14 N1 C13 Si1 177.1(2) . . . . no
C16 N1 C14 C17 5.3(3) . . . . no
C16 N1 C14 C15 -177.0(2) . . . . no
C13 N1 C14 C15 0.3(3) . . . . no
C13 N1 C14 C17 -177.4(2) . . . . no
C19 N2 C13 Si1 -0.7(3) . . . . no
C13 N2 C15 C18 -177.9(2) . . . . no
C19 N2 C13 N1 176.6(2) . . . . no
C13 N2 C15 C14 1.6(3) . . . . no
C15 N2 C13 N1 -1.4(2) . . . . no
C15 N2 C13 Si1 -178.64(16) . . . . no
C19 N2 C15 C14 -176.4(2) . . . . no
C19 N2 C15 C18 4.1(3) . . . . no
C20 N3 C21 C22 0.2(2) . . . . no
C23 N3 C20 Si1 -6.0(3) . . . . no
C23 N3 C20 N4 -177.31(18) . . . . no
C21 N3 C20 Si1 171.31(16) . . . . no
C21 N3 C20 N4 0.0(2) . . . . no
C23 N3 C21 C24 -1.1(3) . . . . no
C20 N3 C21 C24 -178.48(19) . . . . no
C23 N3 C21 C22 177.54(18) . . . . no
C22 N4 C20 N3 -0.2(2) . . . . no
C26 N4 C20 Si1 5.0(3) . . . . no
C26 N4 C20 N3 177.26(17) . . . . no
C20 N4 C22 C21 0.3(2) . . . . no
C22 N4 C20 Si1 -172.44(14) . . . . no
C20 N4 C22 C25 178.64(18) . . . . no
C26 N4 C22 C21 -177.29(17) . . . . no
C26 N4 C22 C25 1.1(3) . . . . no
N1 C14 C15 C18 178.3(2) . . . . no
C17 C14 C15 N2 176.3(2) . . . . no
C17 C14 C15 C18 -4.3(4) . . . . no
N1 C14 C15 N2 -1.1(2) . . . . no
N3 C21 C22 N4 -0.3(2) . . . . no
N3 C21 C22 C25 -178.4(2) . . . . no
C24 C21 C22 N4 178.3(2) . . . . no
C24 C21 C22 C25 0.1(4) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C16 H16B N5 0.9800 2.6200 3.559(3) 159.00 1_556 yes
C17 H17C Cl1 0.9800 2.8200 3.800(2) 174.00 14_555 yes
C24 H24B Cl1 0.9800 2.6400 3.549(2) 154.00 1_556 yes
C25 H25C Cl1 0.9800 2.7400 3.683(2) 164.00 4_666 yes
C26 H26A Cl1 0.9800 2.6800 3.604(2) 158.00 . yes
C28 H28C Cl1 0.9800 2.5300 3.511(3) 177.00 . yes
C30 H30A Cl1 0.9800 2.5800 3.433(3) 145.00 . yes
C30 H30B N6 0.9800 2.5100 3.472(4) 166.00 9_554 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile, Diethylether'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_compound_2a
_database_code_depnum_ccdc_archive 'CCDC 1914472'
loop_
_audit_author_name
_audit_author_address
'Philipp Frisch'
;TUM, Department of Chemistry
Germany
;
_audit_update_record             
;
2019-05-13 deposited with the CCDC.	2019-06-19 downloaded from the CCDC.
;

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C23 H45 N4 Si2), C6 H4 F2, 2(Cl)'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C52 H94 Cl2 F2 N8 Si4'
_chemical_formula_iupac          ?
_chemical_formula_weight         1052.61
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 ' 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'
Cl Cl 0.1484 0.1585 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 ' International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   11.0482(19)
_cell_length_b                   17.171(3)
_cell_length_c                   21.066(4)
_cell_angle_alpha                66.805(5)
_cell_angle_beta                 74.978(5)
_cell_angle_gamma                88.261(6)
_cell_volume                     3536.2(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9881
_cell_measurement_theta_min      2.3966
_cell_measurement_theta_max      25.6201
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear yellow'

_exptl_crystal_size_max          0.272
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.199
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.989
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1140
_exptl_absorpt_coefficient_mu    0.199
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical     'analytical from crystal shape'
#                Example: de Meulenaer&Tompa: ABST
# cylinder       'cylindrical'
# gaussian       'Gaussian from crystal shape'
#                Example: PLATON/ABSG
# integration    'integration from crystal shape'
# multi-scan     'symmetry-related measurements'
#                Example: SADABS, MULABS
# none           'no absorption corr. applied'
# numerical      'numerical from crystal shape'
# psi-scan       'psi-scan corrections'
#                Example: PLATON/ABSP
# refdelf        'refined from delta-F'
#                Example: SHELXA,
# sphere         'spherical'
#                Example: PLATON/ABSS
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6721
_exptl_absorpt_correction_T_max  0.7453

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Frisch
scanspeed                           8 s per frame
dx                                  42 mm
9999 frames measured in 99 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_monochromator  'Helios optic'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            63614
_diffrn_reflns_av_R_equivalents  0.0838
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             13410
# number of observed reflections (> n sig(I))
_reflns_number_gt                9895
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'


#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
 Refinement on F² for ALL reflections except those
 flagged by the user for potential systematic errors.
 Weighted R-factors wR and all goodnesses of fit S
 are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The
 observed criterion of F² > 2sigma(F²) is used only
 for calculating -R-factor-obs etc. and is not
 relevant to the choice of reflections for refinement.
 R-factors based on F² are statistically about twice
 as large as those based on F, and R-factors based on
 ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0378P)²+3.4602P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


# Permitted for _refine_ls_hydrogen_treatment :
# refall            - refined all H-atom parameters
# refxyz            - refined H-atom coordinates only
# refU              - refined H-atom U only
# noref             - no refinement of H-atom parameters
# constr            - H-atom parameters constrained
# hetero            - H-atom parameters constrained for H on C,
#                     all H-atom parameters refined for H on
#                     heteroatoms
# heteroxyz         - H-atom parameters constrained for H on C,
#                     refined H-atom coordinates only for H
#                     on heteroatoms
# heteroU           - H-atom parameters constrained for H on C,
#                     refined H-atom U's only for H on
#                     heteroatoms
# heteronoref       - H-atom parameters constrained for H on C,
#                     no refinement of H-atom parameters for
#                     H on heteroatoms
# hetero-mixed      - H-atom parameters constrained for H on C
#                     and some heteroatoms, all H-atom
#                     parameters refined for H on remaining
#                     heteroatoms.
# heteroxyz-mixed   - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     coordinates only for H on remaining
#                     heteroatoms.
# heteroU-mixed     - H-atom parameters constrained for H on C
#                     and some heteroatoms, refined H-atom
#                     U's only for H on remaining heteroatoms
# heteronoref-mixed - H-atom parameters constrained for H on C
#                     and some heteroatoms, no refinement of
#                     H-atom parameters for H on remaining
#                     heteroatoms
# mixed   - some constrained, some independent
# undef   - H-atom parameters not defined
_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         13410
_refine_ls_number_parameters     716
_refine_ls_number_restraints     132
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1207
_refine_ls_wR_factor_gt          0.1114
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.056


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.500 0.500 703 231 ' '
# Missing Reflections Below sin(th)/lambda = 0.25
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 0 0 1.915
0 1 0 1.294
0 -1 1 2.000
0 0 1 1.092
1 0 1 1.932
0 1 1 1.318
1 1 1 2.163
0 0 2 2.184
0 1 2 2.046
1 5 7 7.673
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 4 disordered molecules of C6H4F2, which were
treated as a diffuse contribution to the overall scattering without specific
atom positions by SQUEEZE/PLATON.
;



#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si Uani 0.72570(6) 0.23926(4) 0.11455(4) 1.000 0.0179(2) d . . .
Si2 Si Uani 0.60511(6) 0.20675(5) 0.04773(4) 1.000 0.0200(2) d . . .
Si3 Si Uani 0.20203(6) 0.18504(4) 0.58341(4) 1.000 0.0171(2) d . . .
Si4 Si Uani 0.02645(6) 0.11690(4) 0.68532(4) 1.000 0.0167(2) d . . .
Cl1 Cl Uani 0.16369(5) 0.34184(4) 0.16131(3) 1.000 0.0235(2) d . . .
N1 N Uani 0.88674(17) 0.39047(13) -0.00740(11) 1.000 0.0184(6) d . . .
N2 N Uani 0.99411(17) 0.29103(13) 0.04578(11) 1.000 0.0171(6) d . . .
Cl2 Cl Uani 0.73037(6) 0.22156(4) 0.44036(3) 1.000 0.0246(2) d . . .
N3 N Uani 0.71475(17) 0.32939(13) 0.20532(11) 1.000 0.0193(6) d . . .
N4 N Uani 0.58053(18) 0.38258(13) 0.14479(11) 1.000 0.0214(6) d . . .
C1 C Uani 0.4726(2) 0.12548(18) 0.12146(15) 1.000 0.0258(8) d . . .
C2 C Uani 0.5225(2) 0.04088(17) 0.16237(15) 1.000 0.0282(9) d . . .
C3 C Uani 0.4113(2) 0.16438(19) 0.17525(15) 1.000 0.0322(9) d . . .
C4 C Uani 0.3701(2) 0.1070(2) 0.09032(17) 1.000 0.0381(10) d . . .
C5 C Uani 0.7212(2) 0.15977(18) -0.01148(14) 1.000 0.0242(8) d . . .
C6 C Uani 0.8159(2) 0.10583(18) 0.02600(15) 1.000 0.0276(9) d . . .
C7 C Uani 0.7944(3) 0.23421(19) -0.07975(15) 1.000 0.0335(9) d . . .
C8 C Uani 0.6519(3) 0.10350(19) -0.03474(15) 1.000 0.0323(10) d . . .
C9 C Uani 0.5242(3) 0.28714(19) -0.01645(16) 1.000 0.0321(9) d . . .
C10 C Uani 0.8734(2) 0.31160(16) 0.04624(13) 1.000 0.0175(7) d . . .
C11 C Uani 1.0124(2) 0.41903(17) -0.04022(13) 1.000 0.0201(8) d . . .
C12 C Uani 1.0796(2) 0.35613(16) -0.00661(13) 1.000 0.0187(7) d . . .
C13 C Uani 0.7833(2) 0.44212(17) -0.02735(15) 1.000 0.0262(8) d . . .
C14 C Uani 1.0547(2) 0.50345(18) -0.10133(14) 1.000 0.0285(8) d . . .
C15 C Uani 1.2181(2) 0.35144(17) -0.01729(14) 1.000 0.0233(8) d . . .
C16 C Uani 1.0315(2) 0.21200(16) 0.09475(14) 1.000 0.0214(8) d . . .
C17 C Uani 0.6667(2) 0.32304(16) 0.15390(13) 1.000 0.0193(7) d . . .
C18 C Uani 0.6620(2) 0.39222(16) 0.22689(14) 1.000 0.0234(8) d . . .
C19 C Uani 0.5770(2) 0.42567(17) 0.18866(14) 1.000 0.0238(8) d . . .
C20 C Uani 0.8133(2) 0.27876(17) 0.23394(14) 1.000 0.0227(8) d . . .
C21 C Uani 0.6987(3) 0.41327(18) 0.28184(15) 1.000 0.0290(9) d . . .
C22 C Uani 0.4917(3) 0.49511(18) 0.18906(16) 1.000 0.0340(9) d . . .
C23 C Uani 0.4980(2) 0.39899(18) 0.09736(14) 1.000 0.0274(8) d . . .
F1 F Uani 0.2877(5) 0.6025(3) 0.2619(4) 0.615(12) 0.0675(18) d UP A 1
F2 F Uani 0.1757(9) 0.5462(5) 0.1906(3) 0.615(12) 0.075(2) d UP A 1
N5 N Uani 0.10191(17) 0.16663(13) 0.46707(10) 1.000 0.0169(6) d . . .
N6 N Uani 0.28380(18) 0.23290(13) 0.43093(10) 1.000 0.0170(6) d . . .
N7 N Uani 0.33258(17) 0.02647(13) 0.58830(11) 1.000 0.0184(6) d . . .
N8 N Uani 0.44312(18) 0.11548(13) 0.60269(10) 1.000 0.0183(6) d . . .
C24 C Uani 0.0979(2) 0.06994(17) 0.76594(13) 1.000 0.0207(8) d . . .
C25 C Uani 0.1521(3) -0.01432(18) 0.76703(14) 1.000 0.0279(8) d . . .
C26 C Uani 0.2057(2) 0.1275(2) 0.76206(15) 1.000 0.0305(9) d . . .
C27 C Uani -0.0025(2) 0.0504(2) 0.83755(13) 1.000 0.0309(9) d . . .
C28 C Uani -0.0788(2) 0.20843(18) 0.68618(14) 1.000 0.0266(8) d . . .
C29 C Uani -0.0168(3) 0.27269(19) 0.70442(18) 1.000 0.0397(10) d . . .
C30 C Uani -0.2097(3) 0.1766(2) 0.73949(16) 1.000 0.0353(10) d . . .
C31 C Uani -0.0992(3) 0.2551(2) 0.61101(16) 1.000 0.0404(10) d . . .
C32 C Uani -0.0825(2) 0.02642(17) 0.69715(14) 1.000 0.0248(8) d . . .
C33 C Uani 0.1905(2) 0.19041(15) 0.49145(13) 1.000 0.0163(7) d . . .
C34 C Uani 0.1387(2) 0.19266(16) 0.39300(13) 1.000 0.0186(7) d . . .
C35 C Uani 0.2542(2) 0.23417(16) 0.37033(13) 1.000 0.0180(7) d . . .
C36 C Uani -0.0178(2) 0.11818(17) 0.51132(13) 1.000 0.0235(8) d . . .
C37 C Uani 0.0578(2) 0.17658(18) 0.35230(14) 1.000 0.0255(8) d . . .
C38 C Uani 0.3373(2) 0.27983(19) 0.29663(13) 1.000 0.0264(8) d . . .
C39 C Uani 0.3991(2) 0.27605(17) 0.42810(14) 1.000 0.0234(8) d . . .
C40 C Uani 0.3299(2) 0.10378(16) 0.59137(12) 1.000 0.0166(7) d . . .
C41 C Uani 0.4438(2) -0.01043(17) 0.59856(13) 1.000 0.0214(8) d . . .
C42 C Uani 0.5128(2) 0.04615(17) 0.60729(13) 1.000 0.0202(8) d . . .
C43 C Uani 0.2307(2) -0.01545(19) 0.57713(17) 1.000 0.0303(10) d . . .
C44 C Uani 0.4705(2) -0.09600(19) 0.59956(17) 1.000 0.0337(10) d . . .
C45 C Uani 0.6407(2) 0.04244(19) 0.61934(14) 1.000 0.0274(8) d . . .
C46 C Uani 0.4900(2) 0.19171(18) 0.60638(15) 1.000 0.0268(8) d . . .
F1B F Uani 0.2626(9) 0.5906(5) 0.3062(8) 0.385(12) 0.078(3) d UP A 2
F2B F Uani 0.2094(10) 0.5571(9) 0.2055(6) 0.385(12) 0.074(3) d UP A 2
C47 C Uani 0.2060(8) 0.5309(5) 0.2982(4) 0.615(12) 0.044(2) d UP A 1
C48 C Uani 0.1467(17) 0.5003(11) 0.2639(8) 0.615(12) 0.039(3) d UP A 1
C49 C Uani 0.0752(14) 0.4395(7) 0.2891(7) 0.615(12) 0.040(3) d UP A 1
C50 C Uani 0.0446(9) 0.3865(6) 0.3728(5) 0.615(12) 0.049(3) d UP A 1
C51 C Uani 0.1088(11) 0.4189(5) 0.4063(4) 0.615(12) 0.063(3) d UP A 1
C52 C Uani 0.1903(11) 0.4894(5) 0.3697(5) 0.615(12) 0.062(3) d UP A 1
C47B C Uani 0.1789(13) 0.5246(10) 0.3255(9) 0.385(12) 0.044(2) d UP A 2
C48B C Uani 0.156(3) 0.507(2) 0.2721(15) 0.385(12) 0.042(2) d UP A 2
C49B C Uani 0.063(2) 0.4229(12) 0.3009(13) 0.385(12) 0.037(2) d UP A 2
C50B C Uani 0.0168(13) 0.3912(11) 0.3561(8) 0.385(12) 0.040(2) d UP A 2
C51B C Uani 0.0388(11) 0.4128(7) 0.4136(7) 0.385(12) 0.044(2) d UP A 2
C52B C Uani 0.1221(11) 0.4817(8) 0.3936(7) 0.385(12) 0.043(2) d UP A 2
H2A H Uiso 0.45372 0.00384 0.20197 1.000 0.0420 c RU . .
H2B H Uiso 0.58895 0.05195 0.18151 1.000 0.0420 c RU . .
H2C H Uiso 0.55659 0.01297 0.12967 1.000 0.0420 c RU . .
H3A H Uiso 0.47390 0.17421 0.19736 1.000 0.0480 c RU . .
H3B H Uiso 0.34179 0.12523 0.21251 1.000 0.0480 c RU . .
H3C H Uiso 0.37899 0.21850 0.15021 1.000 0.0480 c RU . .
H4A H Uiso 0.30422 0.06616 0.12913 1.000 0.0570 c RU . .
H4B H Uiso 0.40761 0.08309 0.05510 1.000 0.0570 c RU . .
H4C H Uiso 0.33346 0.15989 0.06698 1.000 0.0570 c RU . .
H6A H Uiso 0.77043 0.05799 0.06951 1.000 0.0410 c RU . .
H6B H Uiso 0.86526 0.14100 0.03883 1.000 0.0410 c RU . .
H6C H Uiso 0.87228 0.08416 -0.00648 1.000 0.0410 c RU . .
H7A H Uiso 0.83786 0.27196 -0.06647 1.000 0.0500 c RU . .
H7B H Uiso 0.73577 0.26600 -0.10649 1.000 0.0500 c RU . .
H7C H Uiso 0.85620 0.21206 -0.10976 1.000 0.0500 c RU . .
H8A H Uiso 0.60952 0.05318 0.00747 1.000 0.0480 c RU . .
H8B H Uiso 0.71268 0.08572 -0.06850 1.000 0.0480 c RU . .
H8C H Uiso 0.58958 0.13580 -0.05801 1.000 0.0480 c RU . .
H9A H Uiso 0.45178 0.30549 0.01092 1.000 0.0480 c RU . .
H9B H Uiso 0.49560 0.26092 -0.04432 1.000 0.0480 c RU . .
H9C H Uiso 0.58351 0.33647 -0.04903 1.000 0.0480 c RU . .
H13A H Uiso 0.75876 0.47444 0.00268 1.000 0.0390 c RU . .
H13B H Uiso 0.71116 0.40480 -0.02016 1.000 0.0390 c RU . .
H13C H Uiso 0.81097 0.48152 -0.07787 1.000 0.0390 c RU . .
H14A H Uiso 1.14590 0.51419 -0.11193 1.000 0.0430 c RU . .
H14B H Uiso 1.01230 0.54816 -0.08839 1.000 0.0430 c RU . .
H14C H Uiso 1.03379 0.50333 -0.14374 1.000 0.0430 c RU . .
H15A H Uiso 1.23998 0.34868 0.02572 1.000 0.0350 c RU . .
H15B H Uiso 1.26222 0.40206 -0.05861 1.000 0.0350 c RU . .
H15C H Uiso 1.24312 0.30051 -0.02600 1.000 0.0350 c RU . .
H16A H Uiso 0.95615 0.17615 0.12887 1.000 0.0320 c RU . .
H16B H Uiso 1.08327 0.22560 0.12096 1.000 0.0320 c RU . .
H16C H Uiso 1.07988 0.18155 0.06709 1.000 0.0320 c RU . .
H20A H Uiso 0.81324 0.22505 0.22783 1.000 0.0340 c RU . .
H20B H Uiso 0.79664 0.26691 0.28503 1.000 0.0340 c RU . .
H20C H Uiso 0.89548 0.31066 0.20799 1.000 0.0340 c RU . .
H21A H Uiso 0.69084 0.36142 0.32532 1.000 0.0430 c RU . .
H21B H Uiso 0.64342 0.45436 0.29328 1.000 0.0430 c RU . .
H21C H Uiso 0.78598 0.43788 0.26307 1.000 0.0430 c RU . .
H22A H Uiso 0.49076 0.50903 0.23004 1.000 0.0510 c RU . .
H22B H Uiso 0.40634 0.47604 0.19293 1.000 0.0510 c RU . .
H22C H Uiso 0.52207 0.54566 0.14448 1.000 0.0510 c RU . .
H23A H Uiso 0.41029 0.38413 0.12619 1.000 0.0410 c RU . .
H23B H Uiso 0.51943 0.36449 0.06902 1.000 0.0410 c RU . .
H23C H Uiso 0.50895 0.45934 0.06511 1.000 0.0410 c RU . .
H25A H Uiso 0.18350 -0.04140 0.80950 1.000 0.0420 c RU . .
H25B H Uiso 0.22122 -0.00278 0.72372 1.000 0.0420 c RU . .
H25C H Uiso 0.08597 -0.05232 0.76856 1.000 0.0420 c RU . .
H26A H Uiso 0.23904 0.09926 0.80367 1.000 0.0460 c RU . .
H26B H Uiso 0.17421 0.18142 0.76208 1.000 0.0460 c RU . .
H26C H Uiso 0.27268 0.13839 0.71796 1.000 0.0460 c RU . .
H27A H Uiso 0.03484 0.02166 0.87744 1.000 0.0460 c RU . .
H27B H Uiso -0.07218 0.01345 0.84126 1.000 0.0460 c RU . .
H27C H Uiso -0.03401 0.10358 0.83950 1.000 0.0460 c RU . .
H29A H Uiso -0.01346 0.24623 0.75444 1.000 0.0600 c RU . .
H29B H Uiso -0.06608 0.32237 0.69764 1.000 0.0600 c RU . .
H29C H Uiso 0.06868 0.29054 0.67282 1.000 0.0600 c RU . .
H30A H Uiso -0.20039 0.14492 0.78790 1.000 0.0530 c RU . .
H30B H Uiso -0.25313 0.13926 0.72577 1.000 0.0530 c RU . .
H30C H Uiso -0.25889 0.22525 0.73871 1.000 0.0530 c RU . .
H31A H Uiso -0.14763 0.30413 0.60982 1.000 0.0610 c RU . .
H31B H Uiso -0.14537 0.21620 0.60010 1.000 0.0610 c RU . .
H31C H Uiso -0.01750 0.27446 0.57529 1.000 0.0610 c RU . .
H32A H Uiso -0.13314 0.00048 0.74713 1.000 0.0370 c RU . .
H32B H Uiso -0.03269 -0.01634 0.68484 1.000 0.0370 c RU . .
H32C H Uiso -0.13806 0.04823 0.66560 1.000 0.0370 c RU . .
H36A H Uiso -0.02414 0.10438 0.56192 1.000 0.0350 c RU . .
H36B H Uiso -0.02269 0.06552 0.50406 1.000 0.0350 c RU . .
H36C H Uiso -0.08697 0.15210 0.49773 1.000 0.0350 c RU . .
H37A H Uiso -0.02646 0.19429 0.36681 1.000 0.0380 c RU . .
H37B H Uiso 0.05196 0.11581 0.36242 1.000 0.0380 c RU . .
H37C H Uiso 0.09445 0.20906 0.30083 1.000 0.0380 c RU . .
H38A H Uiso 0.41890 0.25550 0.29270 1.000 0.0400 c RU . .
H38B H Uiso 0.34931 0.34018 0.28688 1.000 0.0400 c RU . .
H38C H Uiso 0.29832 0.27388 0.26177 1.000 0.0400 c RU . .
H39A H Uiso 0.38585 0.28830 0.47096 1.000 0.0350 c RU . .
H39B H Uiso 0.41995 0.32937 0.38523 1.000 0.0350 c RU . .
H39C H Uiso 0.46832 0.23927 0.42621 1.000 0.0350 c RU . .
H43A H Uiso 0.14996 0.00334 0.59616 1.000 0.0450 c RU . .
H43B H Uiso 0.23016 -0.07721 0.60206 1.000 0.0450 c RU . .
H43C H Uiso 0.24419 -0.00044 0.52572 1.000 0.0450 c RU . .
H44A H Uiso 0.41616 -0.13932 0.64315 1.000 0.0510 c RU . .
H44B H Uiso 0.55878 -0.10511 0.59882 1.000 0.0510 c RU . .
H44C H Uiso 0.45428 -0.10012 0.55736 1.000 0.0510 c RU . .
H45A H Uiso 0.63551 0.04828 0.66439 1.000 0.0410 c RU . .
H45B H Uiso 0.69731 0.08880 0.57955 1.000 0.0410 c RU . .
H45C H Uiso 0.67313 -0.01219 0.62199 1.000 0.0410 c RU . .
H46A H Uiso 0.50409 0.17721 0.65363 1.000 0.0400 c RU . .
H46B H Uiso 0.42797 0.23416 0.59881 1.000 0.0400 c RU . .
H46C H Uiso 0.56926 0.21497 0.56915 1.000 0.0400 c RU . .
H49 H Uiso 0.03743 0.42294 0.26015 0.615(12) 0.0480 c RUP A 1
H50 H Uiso -0.01255 0.33718 0.39760 0.615(12) 0.0590 c RUP A 1
H51 H Uiso 0.09550 0.39082 0.45672 0.615(12) 0.0760 c RUP A 1
H52 H Uiso 0.23551 0.50924 0.39386 0.615(12) 0.0740 c RUP A 1
H49B H Uiso 0.04931 0.40143 0.26790 0.385(12) 0.0440 c RUP A 2
H50B H Uiso -0.04340 0.34529 0.36970 0.385(12) 0.0480 c RUP A 2
H51B H Uiso -0.00287 0.38040 0.46251 0.385(12) 0.0530 c RUP A 2
H52B H Uiso 0.13837 0.49810 0.42889 0.385(12) 0.0520 c RUP A 2


#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
 Bond distances, angles etc. have been calculated using the
 rounded fractional coordinates. All su's are estimated
 from the variances of the (full) variance-covariance matrix.
 The cell esds are taken into account in the estimation of
 distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 Si2 2.3884(11) . . yes
Si1 C10 1.943(3) . . yes
Si1 C17 1.945(3) . . yes
Si2 C1 1.934(3) . . yes
Si2 C5 1.937(3) . . yes
Si2 C9 1.901(3) . . yes
Si3 C33 1.940(3) . . yes
Si3 C40 1.947(3) . . yes
Si3 Si4 2.3961(11) . . yes
Si4 C24 1.933(3) . . yes
Si4 C32 1.892(3) . . yes
Si4 C28 1.930(3) . . yes
N1 C11 1.387(3) . . yes
N1 C10 1.361(3) . . yes
N1 C13 1.471(3) . . yes
N2 C16 1.470(4) . . yes
N2 C10 1.368(3) . . yes
N2 C12 1.383(3) . . yes
N3 C20 1.475(3) . . yes
N3 C17 1.364(3) . . yes
N3 C18 1.386(4) . . yes
N4 C23 1.464(3) . . yes
N4 C19 1.386(4) . . yes
N4 C17 1.367(3) . . yes
C1 C4 1.544(4) . . no
C1 C2 1.539(4) . . no
C1 C3 1.536(4) . . no
C5 C6 1.539(4) . . no
C5 C7 1.539(4) . . no
C5 C8 1.540(5) . . no
C11 C12 1.357(4) . . no
C11 C14 1.495(4) . . no
C12 C15 1.492(3) . . no
C18 C21 1.489(4) . . no
C18 C19 1.362(3) . . no
C19 C22 1.499(4) . . no
F1 C47 1.371(11) . . yes
C2 H2B 0.9800 . . no
F2 C48 1.381(16) . . yes
C2 H2C 0.9800 . . no
C2 H2A 0.9800 . . no
C3 H3C 0.9800 . . no
C3 H3A 0.9800 . . no
C3 H3B 0.9800 . . no
C4 H4B 0.9800 . . no
C4 H4A 0.9800 . . no
C4 H4C 0.9800 . . no
N5 C33 1.356(3) . . yes
N5 C36 1.459(3) . . yes
N5 C34 1.390(3) . . yes
C6 H6B 0.9800 . . no
N6 C33 1.361(3) . . yes
C6 H6A 0.9800 . . no
C6 H6C 0.9800 . . no
N6 C35 1.390(3) . . yes
N6 C39 1.469(3) . . yes
C7 H7B 0.9800 . . no
C7 H7A 0.9800 . . no
N7 C43 1.470(4) . . yes
N7 C41 1.393(3) . . yes
C7 H7C 0.9800 . . no
N7 C40 1.353(4) . . yes
N8 C46 1.459(4) . . yes
C8 H8B 0.9800 . . no
N8 C40 1.367(3) . . yes
N8 C42 1.383(4) . . yes
C8 H8C 0.9800 . . no
C8 H8A 0.9800 . . no
C9 H9A 0.9800 . . no
C9 H9B 0.9800 . . no
C9 H9C 0.9800 . . no
C13 H13A 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C14 H14B 0.9800 . . no
C14 H14C 0.9800 . . no
C14 H14A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15A 0.9800 . . no
C15 H15C 0.9800 . . no
C16 H16B 0.9800 . . no
C16 H16C 0.9800 . . no
C16 H16A 0.9800 . . no
C20 H20C 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20A 0.9800 . . no
C21 H21A 0.9800 . . no
C21 H21B 0.9800 . . no
C21 H21C 0.9800 . . no
C22 H22C 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22A 0.9800 . . no
C23 H23A 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23C 0.9800 . . no
C24 C25 1.543(4) . . no
C24 C26 1.536(4) . . no
C24 C27 1.541(3) . . no
C28 C29 1.533(5) . . no
C28 C31 1.541(4) . . no
C28 C30 1.541(4) . . no
C34 C37 1.486(4) . . no
C34 C35 1.355(3) . . no
C35 C38 1.488(3) . . no
C41 C44 1.483(5) . . no
C41 C42 1.348(4) . . no
C42 C45 1.494(3) . . no
F1B C47B 1.35(2) . . yes
F2B C48B 1.31(3) . . yes
C25 H25C 0.9800 . . no
C25 H25B 0.9800 . . no
C25 H25A 0.9800 . . no
C26 H26A 0.9800 . . no
C26 H26C 0.9800 . . no
C26 H26B 0.9800 . . no
C27 H27A 0.9800 . . no
C27 H27C 0.9800 . . no
C27 H27B 0.9800 . . no
C29 H29B 0.9800 . . no
C29 H29C 0.9800 . . no
C29 H29A 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30A 0.9800 . . no
C30 H30C 0.9800 . . no
C31 H31A 0.9800 . . no
C31 H31C 0.9800 . . no
C31 H31B 0.9800 . . no
C32 H32A 0.9800 . . no
C32 H32C 0.9800 . . no
C32 H32B 0.9800 . . no
C36 H36B 0.9800 . . no
C36 H36A 0.9800 . . no
C36 H36C 0.9800 . . no
C37 H37B 0.9800 . . no
C37 H37C 0.9800 . . no
C37 H37A 0.9800 . . no
C38 H38C 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38A 0.9800 . . no
C39 H39C 0.9800 . . no
C39 H39B 0.9800 . . no
C39 H39A 0.9800 . . no
C43 H43B 0.9800 . . no
C43 H43A 0.9800 . . no
C43 H43C 0.9800 . . no
C44 H44B 0.9800 . . no
C44 H44A 0.9800 . . no
C44 H44C 0.9800 . . no
C45 H45C 0.9800 . . no
C45 H45B 0.9800 . . no
C45 H45A 0.9800 . . no
C46 H46C 0.9800 . . no
C46 H46A 0.9800 . . no
C46 H46B 0.9800 . . no
C47 C48 1.34(2) . . no
C47 C52 1.354(12) . . no
C48 C49 1.18(2) . . no
C49 C50 1.580(16) . . no
C50 C51 1.380(15) . . no
C51 C52 1.357(14) . . no
C49 H49 0.9500 . . no
C50 H50 0.9500 . . no
C51 H51 0.9500 . . no
C52 H52 0.9500 . . no
C47B C48B 1.36(4) . . no
C47B C52B 1.31(2) . . no
C48B C49B 1.61(4) . . no
C49B C50B 1.06(3) . . no
C50B C51B 1.48(2) . . no
C51B C52B 1.377(19) . . no
C49B H49B 0.9500 . . no
C50B H50B 0.9500 . . no
C51B H51B 0.9500 . . no
C52B H52B 0.9500 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si2 Si1 C10 107.44(8) . . . yes
Si2 Si1 C17 117.94(8) . . . yes
C10 Si1 C17 93.63(12) . . . yes
Si1 Si2 C1 103.19(9) . . . yes
Si1 Si2 C5 104.94(8) . . . yes
Si1 Si2 C9 125.06(12) . . . yes
C1 Si2 C5 114.04(14) . . . yes
C1 Si2 C9 105.79(13) . . . yes
C5 Si2 C9 104.26(13) . . . yes
C33 Si3 C40 94.07(11) . . . yes
Si4 Si3 C33 117.50(8) . . . yes
Si4 Si3 C40 105.82(8) . . . yes
Si3 Si4 C24 105.00(8) . . . yes
C24 Si4 C28 114.58(12) . . . yes
Si3 Si4 C28 103.37(9) . . . yes
Si3 Si4 C32 124.98(9) . . . yes
C28 Si4 C32 105.54(12) . . . yes
C24 Si4 C32 103.92(12) . . . yes
C10 N1 C13 125.6(2) . . . yes
C10 N1 C11 111.4(2) . . . yes
C11 N1 C13 123.0(2) . . . yes
C10 N2 C16 125.9(2) . . . yes
C10 N2 C12 111.0(2) . . . yes
C12 N2 C16 123.2(2) . . . yes
C17 N3 C18 111.6(2) . . . yes
C17 N3 C20 125.5(2) . . . yes
C18 N3 C20 122.9(2) . . . yes
C19 N4 C23 122.7(2) . . . yes
C17 N4 C23 126.1(2) . . . yes
C17 N4 C19 111.2(2) . . . yes
C2 C1 C3 108.2(2) . . . no
Si2 C1 C4 111.7(2) . . . yes
C2 C1 C4 108.7(3) . . . no
C3 C1 C4 108.1(2) . . . no
Si2 C1 C3 107.7(2) . . . yes
Si2 C1 C2 112.36(17) . . . yes
Si2 C5 C7 108.0(2) . . . yes
Si2 C5 C6 113.13(19) . . . yes
C6 C5 C8 107.5(3) . . . no
Si2 C5 C8 111.73(18) . . . yes
C6 C5 C7 108.7(2) . . . no
C7 C5 C8 107.7(2) . . . no
Si1 C10 N2 123.80(19) . . . yes
N1 C10 N2 104.2(2) . . . yes
Si1 C10 N1 131.96(18) . . . yes
N1 C11 C14 122.9(2) . . . yes
C12 C11 C14 130.7(2) . . . no
N1 C11 C12 106.4(2) . . . yes
C11 C12 C15 130.8(2) . . . no
N2 C12 C15 122.1(2) . . . yes
N2 C12 C11 107.1(2) . . . yes
Si1 C17 N4 136.32(19) . . . yes
Si1 C17 N3 119.58(19) . . . yes
N3 C17 N4 104.1(2) . . . yes
N3 C18 C21 122.7(2) . . . yes
N3 C18 C19 106.4(2) . . . yes
C19 C18 C21 130.9(3) . . . no
N4 C19 C18 106.8(2) . . . yes
N4 C19 C22 122.5(2) . . . yes
C18 C19 C22 130.7(3) . . . no
C1 C2 H2A 109.00 . . . no
C1 C2 H2B 109.00 . . . no
C1 C2 H2C 109.00 . . . no
H2B C2 H2C 109.00 . . . no
H2A C2 H2C 109.00 . . . no
H2A C2 H2B 109.00 . . . no
C1 C3 H3B 109.00 . . . no
C1 C3 H3C 109.00 . . . no
H3A C3 H3C 109.00 . . . no
H3B C3 H3C 109.00 . . . no
H3A C3 H3B 109.00 . . . no
C1 C3 H3A 109.00 . . . no
C1 C4 H4B 109.00 . . . no
C1 C4 H4C 110.00 . . . no
H4A C4 H4B 109.00 . . . no
H4A C4 H4C 109.00 . . . no
H4B C4 H4C 109.00 . . . no
C1 C4 H4A 109.00 . . . no
C33 N5 C36 125.7(2) . . . yes
C33 N5 C34 112.0(2) . . . yes
C34 N5 C36 122.3(2) . . . yes
C35 N6 C39 123.3(2) . . . yes
C33 N6 C35 111.4(2) . . . yes
C33 N6 C39 125.3(2) . . . yes
C5 C6 H6A 109.00 . . . no
C5 C6 H6B 109.00 . . . no
C5 C6 H6C 109.00 . . . no
H6A C6 H6B 109.00 . . . no
H6A C6 H6C 109.00 . . . no
H6B C6 H6C 109.00 . . . no
C5 C7 H7A 109.00 . . . no
C5 C7 H7B 109.00 . . . no
C5 C7 H7C 109.00 . . . no
C40 N7 C41 111.7(2) . . . yes
C40 N7 C43 125.0(2) . . . yes
C41 N7 C43 123.3(2) . . . yes
H7A C7 H7C 109.00 . . . no
H7B C7 H7C 109.00 . . . no
H7A C7 H7B 109.00 . . . no
C42 N8 C46 123.0(2) . . . yes
C5 C8 H8B 109.00 . . . no
H8A C8 H8B 109.00 . . . no
H8A C8 H8C 110.00 . . . no
C5 C8 H8C 109.00 . . . no
C40 N8 C42 111.1(2) . . . yes
C40 N8 C46 125.9(2) . . . yes
C5 C8 H8A 109.00 . . . no
H8B C8 H8C 109.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 109.00 . . . no
H9A C9 H9B 109.00 . . . no
Si2 C9 H9A 109.00 . . . no
Si2 C9 H9B 109.00 . . . no
Si2 C9 H9C 109.00 . . . no
H13B C13 H13C 109.00 . . . no
H13A C13 H13C 109.00 . . . no
N1 C13 H13B 109.00 . . . no
N1 C13 H13C 109.00 . . . no
N1 C13 H13A 109.00 . . . no
H13A C13 H13B 109.00 . . . no
C11 C14 H14C 109.00 . . . no
H14A C14 H14B 109.00 . . . no
C11 C14 H14B 109.00 . . . no
C11 C14 H14A 109.00 . . . no
H14A C14 H14C 109.00 . . . no
H14B C14 H14C 110.00 . . . no
H15A C15 H15C 109.00 . . . no
C12 C15 H15A 109.00 . . . no
C12 C15 H15B 109.00 . . . no
C12 C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15B C15 H15C 109.00 . . . no
H16B C16 H16C 110.00 . . . no
N2 C16 H16B 109.00 . . . no
H16A C16 H16C 109.00 . . . no
N2 C16 H16A 109.00 . . . no
N2 C16 H16C 109.00 . . . no
H16A C16 H16B 109.00 . . . no
N3 C20 H20A 109.00 . . . no
N3 C20 H20C 109.00 . . . no
H20A C20 H20B 109.00 . . . no
N3 C20 H20B 109.00 . . . no
H20B C20 H20C 109.00 . . . no
H20A C20 H20C 109.00 . . . no
C18 C21 H21B 109.00 . . . no
C18 C21 H21A 109.00 . . . no
C18 C21 H21C 109.00 . . . no
H21A C21 H21B 109.00 . . . no
H21A C21 H21C 109.00 . . . no
H21B C21 H21C 109.00 . . . no
H22A C22 H22B 109.00 . . . no
H22A C22 H22C 109.00 . . . no
C19 C22 H22C 109.00 . . . no
C19 C22 H22A 110.00 . . . no
C19 C22 H22B 109.00 . . . no
H22B C22 H22C 109.00 . . . no
H23B C23 H23C 109.00 . . . no
N4 C23 H23A 109.00 . . . no
N4 C23 H23B 109.00 . . . no
N4 C23 H23C 109.00 . . . no
H23A C23 H23B 109.00 . . . no
H23A C23 H23C 109.00 . . . no
Si4 C24 C25 108.01(19) . . . yes
Si4 C24 C26 113.71(19) . . . yes
Si4 C24 C27 111.53(16) . . . yes
C25 C24 C26 107.3(2) . . . no
C25 C24 C27 108.1(2) . . . no
C26 C24 C27 108.1(2) . . . no
Si4 C28 C29 111.24(19) . . . yes
Si4 C28 C30 112.5(2) . . . yes
Si4 C28 C31 108.7(2) . . . yes
C29 C28 C30 108.8(3) . . . no
C29 C28 C31 108.3(3) . . . no
C30 C28 C31 107.1(2) . . . no
Si3 C33 N5 135.68(18) . . . yes
Si3 C33 N6 120.18(18) . . . yes
N5 C33 N6 103.9(2) . . . yes
N5 C34 C35 106.0(2) . . . yes
N5 C34 C37 123.0(2) . . . yes
C35 C34 C37 131.0(2) . . . no
N6 C35 C34 106.8(2) . . . yes
N6 C35 C38 122.5(2) . . . yes
C34 C35 C38 130.6(2) . . . no
Si3 C40 N7 131.64(18) . . . yes
Si3 C40 N8 124.5(2) . . . yes
N7 C40 N8 103.9(2) . . . yes
N7 C41 C42 106.1(3) . . . yes
N7 C41 C44 123.2(2) . . . yes
C42 C41 C44 130.7(2) . . . no
N8 C42 C41 107.2(2) . . . yes
N8 C42 C45 122.2(3) . . . yes
C41 C42 C45 130.7(3) . . . no
C24 C25 H25A 109.00 . . . no
C24 C25 H25B 109.00 . . . no
C24 C25 H25C 109.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 109.00 . . . no
H25B C25 H25C 109.00 . . . no
C24 C26 H26A 109.00 . . . no
C24 C26 H26B 109.00 . . . no
C24 C26 H26C 109.00 . . . no
H26A C26 H26B 110.00 . . . no
H26A C26 H26C 109.00 . . . no
H26B C26 H26C 110.00 . . . no
C24 C27 H27A 109.00 . . . no
C24 C27 H27B 109.00 . . . no
C24 C27 H27C 109.00 . . . no
H27A C27 H27B 109.00 . . . no
H27A C27 H27C 109.00 . . . no
H27B C27 H27C 109.00 . . . no
C28 C29 H29A 109.00 . . . no
C28 C29 H29B 109.00 . . . no
C28 C29 H29C 109.00 . . . no
H29A C29 H29B 109.00 . . . no
H29A C29 H29C 110.00 . . . no
H29B C29 H29C 109.00 . . . no
C28 C30 H30A 109.00 . . . no
C28 C30 H30B 109.00 . . . no
C28 C30 H30C 110.00 . . . no
H30A C30 H30B 109.00 . . . no
H30A C30 H30C 110.00 . . . no
H30B C30 H30C 109.00 . . . no
C28 C31 H31A 110.00 . . . no
C28 C31 H31B 109.00 . . . no
C28 C31 H31C 109.00 . . . no
H31A C31 H31B 109.00 . . . no
H31A C31 H31C 110.00 . . . no
H31B C31 H31C 109.00 . . . no
Si4 C32 H32A 109.00 . . . no
Si4 C32 H32B 109.00 . . . no
Si4 C32 H32C 109.00 . . . no
H32A C32 H32B 109.00 . . . no
H32A C32 H32C 109.00 . . . no
H32B C32 H32C 109.00 . . . no
N5 C36 H36A 109.00 . . . no
N5 C36 H36B 109.00 . . . no
N5 C36 H36C 109.00 . . . no
H36A C36 H36B 109.00 . . . no
H36A C36 H36C 109.00 . . . no
H36B C36 H36C 109.00 . . . no
C34 C37 H37A 109.00 . . . no
C34 C37 H37B 109.00 . . . no
C34 C37 H37C 109.00 . . . no
H37A C37 H37B 109.00 . . . no
H37A C37 H37C 109.00 . . . no
H37B C37 H37C 109.00 . . . no
C35 C38 H38A 109.00 . . . no
C35 C38 H38B 109.00 . . . no
C35 C38 H38C 109.00 . . . no
H38A C38 H38B 109.00 . . . no
H38A C38 H38C 109.00 . . . no
H38B C38 H38C 109.00 . . . no
N6 C39 H39A 109.00 . . . no
N6 C39 H39B 109.00 . . . no
N6 C39 H39C 109.00 . . . no
H39A C39 H39B 109.00 . . . no
H39A C39 H39C 109.00 . . . no
H39B C39 H39C 109.00 . . . no
N7 C43 H43A 109.00 . . . no
N7 C43 H43B 109.00 . . . no
N7 C43 H43C 109.00 . . . no
H43A C43 H43B 109.00 . . . no
H43A C43 H43C 110.00 . . . no
H43B C43 H43C 109.00 . . . no
C41 C44 H44A 109.00 . . . no
C41 C44 H44B 109.00 . . . no
C41 C44 H44C 109.00 . . . no
H44A C44 H44B 109.00 . . . no
H44A C44 H44C 109.00 . . . no
H44B C44 H44C 109.00 . . . no
C42 C45 H45A 109.00 . . . no
C42 C45 H45B 109.00 . . . no
C42 C45 H45C 109.00 . . . no
H45A C45 H45B 109.00 . . . no
H45A C45 H45C 109.00 . . . no
H45B C45 H45C 109.00 . . . no
N8 C46 H46A 109.00 . . . no
N8 C46 H46B 109.00 . . . no
N8 C46 H46C 109.00 . . . no
H46A C46 H46B 109.00 . . . no
H46A C46 H46C 110.00 . . . no
H46B C46 H46C 109.00 . . . no
F1 C47 C48 121.3(9) . . . yes
F1 C47 C52 118.3(8) . . . yes
C48 C47 C52 120.3(11) . . . no
F2 C48 C47 114.6(14) . . . yes
F2 C48 C49 118.0(16) . . . yes
C47 C48 C49 127.5(14) . . . no
C48 C49 C50 117.6(13) . . . no
C49 C50 C51 113.5(9) . . . no
C50 C51 C52 122.3(8) . . . no
C47 C52 C51 118.8(10) . . . no
C48 C49 H49 121.00 . . . no
C50 C49 H49 121.00 . . . no
C49 C50 H50 123.00 . . . no
C51 C50 H50 123.00 . . . no
C50 C51 H51 119.00 . . . no
C52 C51 H51 119.00 . . . no
C47 C52 H52 121.00 . . . no
C51 C52 H52 121.00 . . . no
F1B C47B C48B 117.2(19) . . . yes
F1B C47B C52B 119.6(15) . . . yes
C48B C47B C52B 123(2) . . . no
F2B C48B C47B 119(3) . . . yes
F2B C48B C49B 128(3) . . . yes
C47B C48B C49B 113(2) . . . no
C48B C49B C50B 121(2) . . . no
C49B C50B C51B 125(2) . . . no
C50B C51B C52B 117.5(12) . . . no
C47B C52B C51B 119.7(14) . . . no
C48B C49B H49B 120.00 . . . no
C50B C49B H49B 120.00 . . . no
C49B C50B H50B 118.00 . . . no
C51B C50B H50B 117.00 . . . no
C50B C51B H51B 121.00 . . . no
C52B C51B H51B 121.00 . . . no
C47B C52B H52B 120.00 . . . no
C51B C52B H52B 120.00 . . . no

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
C10 Si1 Si2 C1 173.97(13) . . . . no
C10 Si1 Si2 C5 54.27(13) . . . . no
C10 Si1 Si2 C9 -65.64(16) . . . . no
C17 Si1 Si2 C1 -82.05(13) . . . . no
C17 Si1 Si2 C5 158.25(13) . . . . no
C17 Si1 Si2 C9 38.34(16) . . . . no
Si2 Si1 C10 N1 62.5(3) . . . . no
Si2 Si1 C10 N2 -120.5(2) . . . . no
C17 Si1 C10 N1 -58.3(3) . . . . no
C17 Si1 C10 N2 118.7(2) . . . . no
Si2 Si1 C17 N3 165.04(16) . . . . no
Si2 Si1 C17 N4 -13.4(3) . . . . no
C10 Si1 C17 N3 -83.0(2) . . . . no
C10 Si1 C17 N4 98.5(3) . . . . no
Si1 Si2 C1 C2 -67.1(2) . . . . no
Si1 Si2 C1 C3 51.93(17) . . . . no
Si1 Si2 C1 C4 170.4(2) . . . . no
C5 Si2 C1 C2 46.2(2) . . . . no
C5 Si2 C1 C3 165.16(16) . . . . no
C5 Si2 C1 C4 -76.3(2) . . . . no
C9 Si2 C1 C2 160.1(2) . . . . no
C9 Si2 C1 C3 -80.9(2) . . . . no
C9 Si2 C1 C4 37.6(3) . . . . no
Si1 Si2 C5 C6 35.6(2) . . . . no
Si1 Si2 C5 C7 -84.65(18) . . . . no
Si1 Si2 C5 C8 157.13(18) . . . . no
C1 Si2 C5 C6 -76.6(2) . . . . no
C1 Si2 C5 C7 163.17(18) . . . . no
C1 Si2 C5 C8 44.9(2) . . . . no
C9 Si2 C5 C6 168.6(2) . . . . no
C9 Si2 C5 C7 48.3(2) . . . . no
C9 Si2 C5 C8 -69.9(2) . . . . no
Si4 Si3 C33 N5 2.7(3) . . . . no
Si4 Si3 C33 N6 175.91(18) . . . . no
C40 Si3 C33 N5 112.9(3) . . . . no
C40 Si3 C33 N6 -73.9(2) . . . . no
Si4 Si3 C40 N7 65.2(2) . . . . no
Si4 Si3 C40 N8 -114.18(18) . . . . no
C33 Si3 C40 N7 -54.9(2) . . . . no
C33 Si3 C40 N8 125.7(2) . . . . no
C33 Si3 Si4 C32 30.74(15) . . . . no
C33 Si3 Si4 C24 150.17(14) . . . . no
C33 Si3 Si4 C28 -89.41(13) . . . . no
C40 Si3 Si4 C32 -72.60(14) . . . . no
C40 Si3 Si4 C24 46.83(13) . . . . no
C40 Si3 Si4 C28 167.25(12) . . . . no
C32 Si4 C28 C31 -81.5(2) . . . . no
Si3 Si4 C28 C29 -68.0(2) . . . . no
Si3 Si4 C28 C30 169.62(18) . . . . no
Si3 Si4 C28 C31 51.1(2) . . . . no
C24 Si4 C28 C29 45.7(2) . . . . no
C24 Si4 C28 C30 -76.7(2) . . . . no
C24 Si4 C28 C31 164.77(19) . . . . no
C32 Si4 C28 C29 159.3(2) . . . . no
C32 Si4 C28 C30 37.0(2) . . . . no
Si3 Si4 C24 C25 -80.44(18) . . . . no
Si3 Si4 C24 C26 38.5(2) . . . . no
Si3 Si4 C24 C27 161.0(2) . . . . no
C28 Si4 C24 C25 166.87(18) . . . . no
C28 Si4 C24 C26 -74.2(2) . . . . no
C28 Si4 C24 C27 48.3(3) . . . . no
C32 Si4 C24 C25 52.2(2) . . . . no
C32 Si4 C24 C26 171.2(2) . . . . no
C32 Si4 C24 C27 -66.4(2) . . . . no
C11 N1 C10 Si1 176.9(2) . . . . no
C11 N1 C10 N2 -0.6(3) . . . . no
C13 N1 C10 Si1 -0.6(4) . . . . no
C13 N1 C10 N2 -178.1(2) . . . . no
C10 N1 C11 C12 0.5(3) . . . . no
C10 N1 C11 C14 179.5(3) . . . . no
C13 N1 C11 C12 178.0(2) . . . . no
C13 N1 C11 C14 -3.0(4) . . . . no
C12 N2 C10 N1 0.5(3) . . . . no
C16 N2 C10 Si1 1.2(4) . . . . no
C16 N2 C10 N1 179.0(2) . . . . no
C10 N2 C12 C11 -0.2(3) . . . . no
C10 N2 C12 C15 178.1(2) . . . . no
C16 N2 C12 C11 -178.8(2) . . . . no
C16 N2 C12 C15 -0.5(4) . . . . no
C12 N2 C10 Si1 -177.25(19) . . . . no
C18 N3 C17 Si1 179.97(18) . . . . no
C18 N3 C17 N4 -1.1(3) . . . . no
C20 N3 C17 N4 -179.3(2) . . . . no
C17 N3 C18 C19 0.8(3) . . . . no
C17 N3 C18 C21 -179.3(2) . . . . no
C20 N3 C18 C19 179.1(2) . . . . no
C20 N3 C18 C21 -1.0(4) . . . . no
C20 N3 C17 Si1 1.8(3) . . . . no
C19 N4 C17 Si1 179.6(2) . . . . no
C23 N4 C17 Si1 1.5(4) . . . . no
C23 N4 C17 N3 -177.1(2) . . . . no
C17 N4 C19 C18 -0.5(3) . . . . no
C17 N4 C19 C22 179.4(2) . . . . no
C23 N4 C19 C18 177.7(2) . . . . no
C23 N4 C19 C22 -2.4(4) . . . . no
C19 N4 C17 N3 1.0(3) . . . . no
N1 C11 C12 N2 -0.1(3) . . . . no
C14 C11 C12 N2 -179.1(3) . . . . no
C14 C11 C12 C15 2.9(5) . . . . no
N1 C11 C12 C15 -178.2(3) . . . . no
N3 C18 C19 N4 -0.2(3) . . . . no
C21 C18 C19 N4 179.9(3) . . . . no
C21 C18 C19 C22 0.0(5) . . . . no
N3 C18 C19 C22 180.0(3) . . . . no
C34 N5 C33 Si3 174.5(2) . . . . no
C34 N5 C33 N6 0.6(3) . . . . no
C36 N5 C33 Si3 -6.6(4) . . . . no
C36 N5 C33 N6 179.5(2) . . . . no
C33 N5 C34 C35 0.0(3) . . . . no
C33 N5 C34 C37 -178.5(3) . . . . no
C36 N5 C34 C35 -179.0(2) . . . . no
C36 N5 C34 C37 2.5(4) . . . . no
C35 N6 C33 Si3 -176.03(19) . . . . no
C35 N6 C33 N5 -0.9(3) . . . . no
C39 N6 C33 Si3 1.2(4) . . . . no
C39 N6 C33 N5 176.3(2) . . . . no
C33 N6 C35 C34 1.0(3) . . . . no
C33 N6 C35 C38 177.2(3) . . . . no
C39 N6 C35 C34 -176.3(2) . . . . no
C39 N6 C35 C38 -0.1(4) . . . . no
C41 N7 C40 Si3 -178.55(18) . . . . no
C41 N7 C40 N8 0.9(3) . . . . no
C43 N7 C40 Si3 0.2(4) . . . . no
C43 N7 C40 N8 179.7(2) . . . . no
C40 N7 C41 C42 -0.8(3) . . . . no
C40 N7 C41 C44 178.5(2) . . . . no
C43 N7 C41 C42 -179.6(2) . . . . no
C43 N7 C41 C44 -0.3(4) . . . . no
C42 N8 C40 Si3 178.82(17) . . . . no
C42 N8 C40 N7 -0.7(2) . . . . no
C46 N8 C40 Si3 -3.9(3) . . . . no
C46 N8 C40 N7 176.6(2) . . . . no
C40 N8 C42 C41 0.2(3) . . . . no
C40 N8 C42 C45 179.8(2) . . . . no
C46 N8 C42 C41 -177.2(2) . . . . no
C46 N8 C42 C45 2.4(3) . . . . no
N5 C34 C35 N6 -0.5(3) . . . . no
N5 C34 C35 C38 -176.3(3) . . . . no
C37 C34 C35 N6 177.8(3) . . . . no
C37 C34 C35 C38 2.0(5) . . . . no
N7 C41 C42 N8 0.3(3) . . . . no
N7 C41 C42 C45 -179.2(2) . . . . no
C44 C41 C42 N8 -178.9(3) . . . . no
C44 C41 C42 C45 1.5(5) . . . . no
F1 C47 C48 F2 0(2) . . . . no
F1 C47 C48 C49 179.7(17) . . . . no
C52 C47 C48 F2 -176.9(12) . . . . no
C52 C47 C48 C49 2(3) . . . . no
F1 C47 C52 C51 179.4(9) . . . . no
C48 C47 C52 C51 -3.3(18) . . . . no
F2 C48 C49 C50 178.9(13) . . . . no
C47 C48 C49 C50 0(3) . . . . no
C48 C49 C50 C51 -1(2) . . . . no
C49 C50 C51 C52 -0.3(16) . . . . no
C50 C51 C52 C47 2.2(17) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C13 H13C Cl1 0.9800 2.8200 3.619(3) 139.00 2_665 yes
C15 H15A Cl1 0.9800 2.7200 3.590(3) 149.00 1_655 yes
C16 H16B Cl1 0.9800 2.7100 3.577(3) 148.00 1_655 yes
C21 H21A Cl2 0.9800 2.7800 3.740(3) 166.00 . yes
C23 H23A Cl1 0.9800 2.6700 3.608(3) 159.00 . yes
C36 H36C Cl2 0.9800 2.6300 3.591(3) 165.00 1_455 yes
C38 H38C Cl1 0.9800 2.7600 3.641(3) 149.00 . yes
C46 H46C Cl2 0.9800 2.7900 3.661(3) 148.00 . yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'


#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?


#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#
#_geom_table_footnote_A
#;
# ?
#;


#
#_geom_table_footnote_B
#;
# ?
#;


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Difluorobenzene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
