# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1967942'
loop_
_audit_author_name
_audit_author_address
'Philipp Frisch'
;TUM
Germany
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H52 N2 Si3'
# 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            'C25 H52 N2 Si3'
_chemical_formula_iupac          ?
_chemical_formula_weight         464.96
_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'
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           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   28.128(4)
_cell_length_b                   15.312(2)
_cell_length_c                   14.6773(19)
_cell_angle_alpha                90
_cell_angle_beta                 110.180(4)
_cell_angle_gamma                90
_cell_volume                     5933.4(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9917
_cell_measurement_theta_min      2.3101
_cell_measurement_theta_max      25.6342
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear dark red-brown'

_exptl_crystal_size_max          0.373
_exptl_crystal_size_mid          0.235
_exptl_crystal_size_min          0.209
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.041
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2064
_exptl_absorpt_coefficient_mu    0.174
_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  0.5449
_exptl_absorpt_correction_T_max  0.7452

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'IMS microsource'
_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            36869
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_reduction_process 
;
Diffractometer operator             P. Frisch
scanspeed                           8 s per frame
dx                                  37 mm
1232 frames measured in 6 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
;

# number of unique reflections
_reflns_number_total             5424
# number of observed reflections (> n sig(I))
_reflns_number_gt                4238
_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)+108.1245P] 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     'shelxl-2017/1 (sheldrick 2017)'
_refine_ls_extinction_coef       0.0056(5)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC²Λ³/SIN(2Θ)]^-1/4^
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         5424
_refine_ls_number_parameters     328
_refine_ls_number_restraints     6
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.1445
_refine_ls_R_factor_gt           0.1217
_refine_ls_wR_factor_ref         0.2780
_refine_ls_wR_factor_gt          0.2651
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.560
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.104

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

# 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 0.33445(6) 0.70935(13) 0.45950(11) 1.000 0.0263(5) d . . .
Si2 Si Uani 0.37643(7) 0.82381(15) 0.40636(15) 1.000 0.0392(7) d . . .
Si3 Si Uani 0.35860(7) 0.56013(14) 0.46447(13) 1.000 0.0324(6) d . . .
N1 N Uani 0.27478(19) 0.7059(5) 0.3433(4) 1.000 0.040(2) d . . .
N2 N Uani 0.1392(2) 0.7104(5) 0.1053(4) 1.000 0.046(2) d . . .
C1 C Uani 0.3207(3) 0.8897(7) 0.3251(9) 1.000 0.082(4) d . . .
C2 C Uani 0.4197(3) 0.8098(6) 0.3291(5) 1.000 0.044(3) d . . .
C3 C Uani 0.4747(3) 0.7872(6) 0.3880(5) 1.000 0.043(3) d . . .
C4 C Uani 0.4204(3) 0.8905(7) 0.2680(7) 1.000 0.067(3) d . . .
C5 C Uani 0.3981(3) 0.7352(7) 0.2564(5) 1.000 0.063(3) d . . .
C6 C Uani 0.4072(3) 0.8940(6) 0.5188(7) 1.000 0.056(3) d . . .
C7 C Uani 0.3655(4) 0.9290(7) 0.5557(9) 1.000 0.079(4) d . . .
C8 C Uani 0.4338(4) 0.9759(6) 0.4961(10) 1.000 0.085(5) d . . .
C9 C Uani 0.4455(4) 0.8453(8) 0.6010(7) 1.000 0.078(4) d . . .
C10 C Uani 0.3690(3) 0.5083(7) 0.3580(6) 1.000 0.059(3) d . . .
C11 C Uani 0.4219(2) 0.5472(5) 0.5711(5) 1.000 0.038(2) d . . .
C12 C Uani 0.4605(3) 0.6016(7) 0.5458(6) 1.000 0.056(3) d . . .
C13 C Uani 0.4414(4) 0.4543(7) 0.5862(7) 1.000 0.072(4) d . . .
C14 C Uani 0.4184(3) 0.5824(7) 0.6670(5) 1.000 0.054(3) d . . .
C15 C Uani 0.3048(7) 0.4931(12) 0.4931(16) 0.55(2) 0.034(7) d DP A 1
C15B C Uani 0.3030(10) 0.4916(15) 0.472(2) 0.45(2) 0.044(10) d DP A 2
C16 C Uani 0.3236(5) 0.4035(10) 0.5362(12) 0.55(2) 0.049(5) d DP A 1
C16B C Uani 0.3080(8) 0.3958(13) 0.4480(19) 0.45(2) 0.071(9) d DP A 2
C17 C Uani 0.2824(5) 0.5412(12) 0.5592(11) 0.55(2) 0.035(5) d DP A 1
C17B C Uani 0.3001(9) 0.4996(18) 0.5729(16) 0.45(2) 0.058(10) d DP A 2
C18 C Uani 0.2611(8) 0.4753(14) 0.3951(12) 0.55(2) 0.051(6) d DP A 1
C18B C Uani 0.2519(8) 0.5251(19) 0.3974(17) 0.45(2) 0.057(9) d DP A 2
C19 C Uani 0.2309(2) 0.7358(6) 0.3513(5) 1.000 0.047(3) d . . .
C20 C Uani 0.1857(3) 0.7370(7) 0.2757(5) 1.000 0.052(3) d . . .
C21 C Uani 0.1833(3) 0.7097(6) 0.1831(5) 1.000 0.043(2) d . . .
C22 C Uani 0.2290(3) 0.6796(6) 0.1748(5) 1.000 0.043(3) d . . .
C23 C Uani 0.2725(2) 0.6783(5) 0.2541(4) 1.000 0.038(2) d . . .
C24 C Uani 0.0923(3) 0.7369(6) 0.1178(6) 1.000 0.052(3) d . . .
C25 C Uani 0.1380(3) 0.6802(6) 0.0102(5) 1.000 0.048(3) d . . .
H1A H Uiso 0.33201 0.94888 0.31717 1.000 0.1230 c RU . .
H1B H Uiso 0.29438 0.89289 0.35469 1.000 0.1230 c RU . .
H1C H Uiso 0.30688 0.86147 0.26143 1.000 0.1230 c RU . .
H3A H Uiso 0.47560 0.73464 0.42666 1.000 0.0640 c RU . .
H3B H Uiso 0.49023 0.83596 0.43131 1.000 0.0640 c RU . .
H3C H Uiso 0.49342 0.77660 0.34386 1.000 0.0640 c RU . .
H4A H Uiso 0.43080 0.94160 0.31045 1.000 0.1010 c RU . .
H4B H Uiso 0.38643 0.90031 0.22059 1.000 0.1010 c RU . .
H4C H Uiso 0.44438 0.88128 0.23381 1.000 0.1010 c RU . .
H5A H Uiso 0.39922 0.68058 0.29185 1.000 0.0940 c RU . .
H5B H Uiso 0.41843 0.72900 0.21431 1.000 0.0940 c RU . .
H5C H Uiso 0.36299 0.74855 0.21676 1.000 0.0940 c RU . .
H7A H Uiso 0.38113 0.96271 0.61533 1.000 0.1190 c RU . .
H7B H Uiso 0.34653 0.87990 0.56901 1.000 0.1190 c RU . .
H7C H Uiso 0.34233 0.96673 0.50602 1.000 0.1190 c RU . .
H8A H Uiso 0.44903 1.00991 0.55567 1.000 0.1270 c RU . .
H8B H Uiso 0.40880 1.01192 0.44754 1.000 0.1270 c RU . .
H8C H Uiso 0.46023 0.95755 0.47088 1.000 0.1270 c RU . .
H9A H Uiso 0.42851 0.79780 0.62261 1.000 0.1160 c RU . .
H9B H Uiso 0.46095 0.88545 0.65513 1.000 0.1160 c RU . .
H9C H Uiso 0.47177 0.82093 0.57873 1.000 0.1160 c RU . .
H10A H Uiso 0.37874 0.44707 0.37287 1.000 0.0890 c RU . .
H10B H Uiso 0.39606 0.53929 0.34358 1.000 0.0890 c RU . .
H10C H Uiso 0.33770 0.51129 0.30158 1.000 0.0890 c RU . .
H12A H Uiso 0.49369 0.59535 0.59693 1.000 0.0840 c RU . .
H12B H Uiso 0.45021 0.66304 0.54016 1.000 0.0840 c RU . .
H12C H Uiso 0.46261 0.58151 0.48389 1.000 0.0840 c RU . .
H13A H Uiso 0.47521 0.45331 0.63598 1.000 0.1070 c RU . .
H13B H Uiso 0.44317 0.43137 0.52511 1.000 0.1070 c RU . .
H13C H Uiso 0.41836 0.41808 0.60723 1.000 0.1070 c RU . .
H14A H Uiso 0.45236 0.58548 0.71603 1.000 0.0810 c RU . .
H14B H Uiso 0.39723 0.54313 0.68961 1.000 0.0810 c RU . .
H14C H Uiso 0.40322 0.64079 0.65625 1.000 0.0810 c RU . .
H16A H Uiso 0.29459 0.36641 0.53225 0.55(2) 0.0740 c RUP A 1
H16B H Uiso 0.34529 0.41015 0.60434 0.55(2) 0.0740 c RUP A 1
H16C H Uiso 0.34311 0.37634 0.49980 0.55(2) 0.0740 c RUP A 1
H16D H Uiso 0.27704 0.36439 0.44448 0.45(2) 0.1040 c RUP A 2
H16E H Uiso 0.33702 0.36986 0.49879 0.45(2) 0.1040 c RUP A 2
H16F H Uiso 0.31310 0.39157 0.38539 0.45(2) 0.1040 c RUP A 2
H17A H Uiso 0.30972 0.56681 0.61372 0.55(2) 0.0520 c RUP A 1
H17B H Uiso 0.26304 0.50015 0.58403 0.55(2) 0.0520 c RUP A 1
H17C H Uiso 0.25991 0.58766 0.52261 0.55(2) 0.0520 c RUP A 1
H17D H Uiso 0.32811 0.46708 0.61910 0.45(2) 0.0880 c RUP A 2
H17E H Uiso 0.26779 0.47552 0.57296 0.45(2) 0.0880 c RUP A 2
H17F H Uiso 0.30241 0.56122 0.59182 0.45(2) 0.0880 c RUP A 2
H18A H Uiso 0.24962 0.53064 0.36117 0.55(2) 0.0760 c RUP A 1
H18B H Uiso 0.23280 0.44705 0.40809 0.55(2) 0.0760 c RUP A 1
H18C H Uiso 0.27336 0.43687 0.35458 0.55(2) 0.0760 c RUP A 1
H18D H Uiso 0.24414 0.58284 0.41734 0.45(2) 0.0870 c RUP A 2
H18E H Uiso 0.22471 0.48425 0.39512 0.45(2) 0.0870 c RUP A 2
H18F H Uiso 0.25486 0.52916 0.33288 0.45(2) 0.0870 c RUP A 2
H19 H Uiso 0.23160 0.75707 0.41253 1.000 0.0570 c RU . .
H20 H Uiso 0.15585 0.75646 0.28608 1.000 0.0620 c RU . .
H22 H Uiso 0.22959 0.66009 0.11378 1.000 0.0510 c RU . .
H23 H Uiso 0.30262 0.65710 0.24634 1.000 0.0460 c RU . .
H24A H Uiso 0.09720 0.79346 0.15101 1.000 0.0780 c RU . .
H24B H Uiso 0.08249 0.69315 0.15663 1.000 0.0780 c RU . .
H24C H Uiso 0.06562 0.74209 0.05405 1.000 0.0780 c RU . .
H25A H Uiso 0.14804 0.61864 0.01436 1.000 0.0720 c RU . .
H25B H Uiso 0.16158 0.71512 -0.01080 1.000 0.0720 c RU . .
H25C H Uiso 0.10365 0.68667 -0.03684 1.000 0.0720 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 2.390(3) . . yes
Si1 Si3 2.378(3) . . yes
Si1 N1 1.937(6) . . yes
Si2 C1 1.899(11) . . yes
Si2 C2 1.941(9) . . yes
Si2 C6 1.909(10) . . yes
Si3 C10 1.864(9) . . yes
Si3 C11 1.933(7) . . yes
Si3 C15 1.99(2) . . yes
Si3 C15B 1.92(3) . . yes
N1 C19 1.359(9) . . yes
N1 C23 1.356(8) . . yes
N2 C21 1.366(10) . . yes
N2 C24 1.451(11) . . yes
N2 C25 1.460(9) . . yes
C2 C3 1.529(12) . . no
C2 C4 1.531(13) . . no
C2 C5 1.538(12) . . no
C6 C7 1.548(15) . . no
C6 C8 1.554(14) . . no
C6 C9 1.509(14) . . no
C11 C12 1.513(12) . . no
C11 C13 1.513(13) . . no
C11 C14 1.542(10) . . no
C15 C16 1.53(2) . . no
C15 C17 1.52(3) . . no
C15 C18 1.56(3) . . no
C15B C18B 1.56(4) . . no
C15B C16B 1.53(3) . . no
C15B C17B 1.52(4) . . no
C19 C20 1.369(10) . . no
C20 C21 1.401(10) . . no
C21 C22 1.410(13) . . no
C22 C23 1.367(10) . . no
C1 H1A 0.9800 . . no
C1 H1B 0.9800 . . no
C1 H1C 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
C5 H5A 0.9800 . . no
C5 H5B 0.9800 . . no
C5 H5C 0.9800 . . no
C7 H7A 0.9800 . . no
C7 H7B 0.9800 . . no
C7 H7C 0.9800 . . no
C8 H8A 0.9800 . . no
C8 H8B 0.9800 . . no
C8 H8C 0.9800 . . no
C9 H9A 0.9800 . . no
C9 H9B 0.9800 . . no
C9 H9C 0.9800 . . no
C10 H10A 0.9800 . . no
C10 H10B 0.9800 . . no
C10 H10C 0.9800 . . no
C12 H12A 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C13 H13A 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C14 H14A 0.9800 . . no
C14 H14B 0.9800 . . no
C14 H14C 0.9800 . . no
C16 H16A 0.9800 . . no
C16 H16B 0.9800 . . no
C16 H16C 0.9800 . . no
C16B H16F 0.9800 . . no
C16B H16D 0.9800 . . no
C16B H16E 0.9800 . . no
C17 H17A 0.9800 . . no
C17 H17C 0.9800 . . no
C17 H17B 0.9800 . . no
C17B H17E 0.9800 . . no
C17B H17D 0.9800 . . no
C17B H17F 0.9800 . . no
C18 H18A 0.9800 . . no
C18 H18C 0.9800 . . no
C18 H18B 0.9800 . . no
C18B H18E 0.9800 . . no
C18B H18D 0.9800 . . no
C18B H18F 0.9800 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24B 0.9800 . . no
C24 H24C 0.9800 . . no
C24 H24A 0.9800 . . no
C25 H25C 0.9800 . . no
C25 H25A 0.9800 . . no
C25 H25B 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 Si3 123.14(10) . . . yes
Si2 Si1 N1 96.2(2) . . . yes
Si3 Si1 N1 98.8(2) . . . yes
Si1 Si2 C1 101.6(3) . . . yes
Si1 Si2 C2 126.2(3) . . . yes
Si1 Si2 C6 105.0(3) . . . yes
C1 Si2 C2 103.9(4) . . . yes
C1 Si2 C6 105.9(5) . . . yes
C2 Si2 C6 112.3(4) . . . yes
Si1 Si3 C10 120.6(3) . . . yes
Si1 Si3 C11 107.3(2) . . . yes
Si1 Si3 C15 105.8(6) . . . yes
Si1 Si3 C15B 107.3(8) . . . yes
C10 Si3 C11 105.6(4) . . . yes
C10 Si3 C15 108.0(7) . . . yes
C10 Si3 C15B 100.5(9) . . . yes
C11 Si3 C15 109.4(7) . . . yes
C11 Si3 C15B 116.0(8) . . . yes
Si1 N1 C19 116.9(5) . . . yes
Si1 N1 C23 126.6(5) . . . yes
C19 N1 C23 116.5(6) . . . yes
C21 N2 C24 120.0(6) . . . yes
C21 N2 C25 120.8(7) . . . yes
C24 N2 C25 119.2(6) . . . yes
Si2 C2 C3 114.3(5) . . . yes
Si2 C2 C4 113.0(6) . . . yes
Si2 C2 C5 108.1(6) . . . yes
C3 C2 C4 107.4(7) . . . no
C3 C2 C5 107.7(7) . . . no
C4 C2 C5 106.0(6) . . . no
Si2 C6 C7 109.0(7) . . . yes
Si2 C6 C8 112.2(7) . . . yes
Si2 C6 C9 113.5(7) . . . yes
C7 C6 C8 105.9(8) . . . no
C7 C6 C9 108.0(8) . . . no
C8 C6 C9 107.9(9) . . . no
Si3 C11 C12 106.5(5) . . . yes
Si3 C11 C13 113.6(6) . . . yes
Si3 C11 C14 111.9(5) . . . yes
C12 C11 C13 107.4(7) . . . no
C12 C11 C14 108.0(7) . . . no
C13 C11 C14 109.2(7) . . . no
Si3 C15 C16 111.8(13) . . . yes
Si3 C15 C17 113.5(12) . . . yes
Si3 C15 C18 108.1(14) . . . yes
C16 C15 C17 109.4(16) . . . no
C16 C15 C18 106.0(15) . . . no
C17 C15 C18 107.8(16) . . . no
Si3 C15B C16B 111.8(19) . . . yes
Si3 C15B C17B 109.4(18) . . . yes
Si3 C15B C18B 110.6(17) . . . yes
C16B C15B C17B 110(2) . . . no
C16B C15B C18B 107(2) . . . no
C17B C15B C18B 108(2) . . . no
N1 C19 C20 123.5(7) . . . yes
C19 C20 C21 120.2(8) . . . no
N2 C21 C20 122.3(8) . . . yes
N2 C21 C22 121.5(7) . . . yes
C20 C21 C22 116.2(7) . . . no
C21 C22 C23 120.4(7) . . . no
N1 C23 C22 123.2(6) . . . yes
Si2 C1 H1A 110.00 . . . no
Si2 C1 H1B 110.00 . . . no
Si2 C1 H1C 110.00 . . . no
H1A C1 H1B 109.00 . . . no
H1A C1 H1C 109.00 . . . no
H1B C1 H1C 109.00 . . . no
C2 C3 H3A 109.00 . . . no
C2 C3 H3B 109.00 . . . no
C2 C3 H3C 109.00 . . . no
H3A C3 H3B 109.00 . . . no
H3A C3 H3C 110.00 . . . no
H3B C3 H3C 110.00 . . . no
C2 C4 H4A 109.00 . . . no
C2 C4 H4B 109.00 . . . no
C2 C4 H4C 110.00 . . . no
H4A C4 H4B 109.00 . . . no
H4A C4 H4C 109.00 . . . no
H4B C4 H4C 109.00 . . . no
C2 C5 H5A 109.00 . . . no
C2 C5 H5B 109.00 . . . no
C2 C5 H5C 109.00 . . . no
H5A C5 H5B 109.00 . . . no
H5A C5 H5C 110.00 . . . no
H5B C5 H5C 109.00 . . . no
C6 C7 H7A 110.00 . . . no
C6 C7 H7B 110.00 . . . no
C6 C7 H7C 109.00 . . . no
H7A C7 H7B 109.00 . . . no
H7A C7 H7C 109.00 . . . no
H7B C7 H7C 109.00 . . . no
C6 C8 H8A 109.00 . . . no
C6 C8 H8B 109.00 . . . no
C6 C8 H8C 110.00 . . . no
H8A C8 H8B 109.00 . . . no
H8A C8 H8C 110.00 . . . no
H8B C8 H8C 110.00 . . . no
C6 C9 H9A 109.00 . . . no
C6 C9 H9B 109.00 . . . no
C6 C9 H9C 110.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 110.00 . . . no
Si3 C10 H10A 109.00 . . . no
Si3 C10 H10B 109.00 . . . no
Si3 C10 H10C 109.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 109.00 . . . no
H10B C10 H10C 109.00 . . . no
C11 C12 H12A 109.00 . . . no
C11 C12 H12B 109.00 . . . no
C11 C12 H12C 109.00 . . . no
H12A C12 H12B 110.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 109.00 . . . no
C11 C13 H13A 109.00 . . . no
C11 C13 H13B 109.00 . . . no
C11 C13 H13C 109.00 . . . no
H13A C13 H13B 110.00 . . . no
H13A C13 H13C 110.00 . . . no
H13B C13 H13C 109.00 . . . no
C11 C14 H14A 110.00 . . . no
C11 C14 H14B 109.00 . . . no
C11 C14 H14C 109.00 . . . no
H14A C14 H14B 109.00 . . . no
H14A C14 H14C 110.00 . . . no
H14B C14 H14C 109.00 . . . no
C15 C16 H16A 110.00 . . . no
C15 C16 H16B 110.00 . . . no
C15 C16 H16C 110.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 109.00 . . . no
H16B C16 H16C 109.00 . . . no
C15B C16B H16F 110.00 . . . no
C15B C16B H16D 109.00 . . . no
C15B C16B H16E 109.00 . . . no
H16E C16B H16F 109.00 . . . no
H16D C16B H16E 109.00 . . . no
H16D C16B H16F 109.00 . . . no
C15 C17 H17A 110.00 . . . no
H17B C17 H17C 109.00 . . . no
C15 C17 H17C 110.00 . . . no
H17A C17 H17B 109.00 . . . no
C15 C17 H17B 109.00 . . . no
H17A C17 H17C 109.00 . . . no
C15B C17B H17E 109.00 . . . no
C15B C17B H17F 110.00 . . . no
C15B C17B H17D 109.00 . . . no
H17D C17B H17F 110.00 . . . no
H17E C17B H17F 109.00 . . . no
H17D C17B H17E 109.00 . . . no
C15 C18 H18A 110.00 . . . no
C15 C18 H18B 109.00 . . . no
H18B C18 H18C 109.00 . . . no
C15 C18 H18C 110.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 110.00 . . . no
C15B C18B H18E 109.00 . . . no
C15B C18B H18F 109.00 . . . no
H18D C18B H18E 110.00 . . . no
C15B C18B H18D 109.00 . . . no
H18D C18B H18F 109.00 . . . no
H18E C18B H18F 109.00 . . . no
N1 C19 H19 118.00 . . . no
C20 C19 H19 118.00 . . . no
C21 C20 H20 120.00 . . . no
C19 C20 H20 120.00 . . . no
C23 C22 H22 120.00 . . . no
C21 C22 H22 120.00 . . . no
N1 C23 H23 118.00 . . . no
C22 C23 H23 118.00 . . . no
N2 C24 H24B 109.00 . . . no
H24A C24 H24C 109.00 . . . no
N2 C24 H24C 109.00 . . . no
H24A C24 H24B 110.00 . . . no
N2 C24 H24A 109.00 . . . no
H24B C24 H24C 110.00 . . . no
N2 C25 H25C 110.00 . . . no
H25A C25 H25C 110.00 . . . no
H25B C25 H25C 109.00 . . . no
H25A C25 H25B 109.00 . . . no
N2 C25 H25A 110.00 . . . no
N2 C25 H25B 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
Si3 Si1 Si2 C1 135.5(4) . . . . no
Si3 Si1 Si2 C2 18.6(3) . . . . no
Si3 Si1 Si2 C6 -114.4(3) . . . . no
N1 Si1 Si2 C1 30.8(4) . . . . no
N1 Si1 Si2 C2 -86.2(4) . . . . no
N1 Si1 Si2 C6 140.9(4) . . . . no
Si2 Si1 Si3 C10 -48.4(4) . . . . no
Si2 Si1 Si3 C11 72.3(2) . . . . no
Si2 Si1 Si3 C15 -171.1(7) . . . . no
N1 Si1 Si3 C10 55.0(4) . . . . no
N1 Si1 Si3 C11 175.6(3) . . . . no
N1 Si1 Si3 C15 -67.7(7) . . . . no
Si2 Si1 N1 C19 -109.6(6) . . . . no
Si2 Si1 N1 C23 68.9(7) . . . . no
Si3 Si1 N1 C19 125.4(6) . . . . no
Si3 Si1 N1 C23 -56.1(7) . . . . no
Si1 Si2 C2 C3 -84.1(7) . . . . no
Si1 Si2 C2 C4 152.7(5) . . . . no
Si1 Si2 C2 C5 35.8(7) . . . . no
C1 Si2 C2 C3 160.0(7) . . . . no
C1 Si2 C2 C4 36.8(7) . . . . no
C1 Si2 C2 C5 -80.1(7) . . . . no
C6 Si2 C2 C3 46.0(8) . . . . no
C6 Si2 C2 C4 -77.1(7) . . . . no
C6 Si2 C2 C5 166.0(6) . . . . no
Si1 Si2 C6 C7 -59.5(7) . . . . no
Si1 Si2 C6 C8 -176.5(6) . . . . no
Si1 Si2 C6 C9 61.0(7) . . . . no
C1 Si2 C6 C7 47.5(8) . . . . no
C1 Si2 C6 C8 -69.5(8) . . . . no
C1 Si2 C6 C9 168.0(7) . . . . no
C2 Si2 C6 C7 160.2(6) . . . . no
C2 Si2 C6 C8 43.2(8) . . . . no
C2 Si2 C6 C9 -79.3(8) . . . . no
Si1 Si3 C11 C12 -64.2(6) . . . . no
Si1 Si3 C11 C13 177.8(5) . . . . no
Si1 Si3 C11 C14 53.6(6) . . . . no
C10 Si3 C11 C12 65.7(6) . . . . no
C10 Si3 C11 C13 -52.4(7) . . . . no
C10 Si3 C11 C14 -176.6(6) . . . . no
C15 Si3 C11 C12 -178.4(8) . . . . no
C15 Si3 C11 C13 63.5(9) . . . . no
C15 Si3 C11 C14 -60.7(9) . . . . no
Si1 Si3 C15 C16 -158.2(12) . . . . no
Si1 Si3 C15 C17 -33.9(15) . . . . no
Si1 Si3 C15 C18 85.6(13) . . . . no
C10 Si3 C15 C16 71.4(14) . . . . no
C10 Si3 C15 C17 -164.3(12) . . . . no
C10 Si3 C15 C18 -44.8(14) . . . . no
C11 Si3 C15 C16 -43.0(15) . . . . no
C11 Si3 C15 C17 81.3(14) . . . . no
C11 Si3 C15 C18 -159.2(12) . . . . no
Si1 N1 C19 C20 -179.7(8) . . . . no
C23 N1 C19 C20 1.7(13) . . . . no
Si1 N1 C23 C22 -178.5(6) . . . . no
C19 N1 C23 C22 0.0(12) . . . . no
C24 N2 C21 C20 -2.4(13) . . . . no
C24 N2 C21 C22 176.3(8) . . . . no
C25 N2 C21 C20 -179.1(9) . . . . no
C25 N2 C21 C22 -0.3(13) . . . . no
N1 C19 C20 C21 -2.6(15) . . . . no
C19 C20 C21 N2 -179.5(9) . . . . no
C19 C20 C21 C22 1.8(14) . . . . no
N2 C21 C22 C23 -179.0(8) . . . . no
C20 C21 C22 C23 -0.2(13) . . . . no
C21 C22 C23 N1 -0.7(13) . . . . no

# 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: toluene'
_chemical_properties_physical    Air-sensitive,Moisture-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_2
_database_code_depnum_ccdc_archive 'CCDC 1967943'
loop_
_audit_author_name
_audit_author_address
'Philipp Frisch'
;TUM
Germany
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H54 K Si3, 2(C7 H8)'
# 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            'C38 H70 K Si3'
_chemical_formula_iupac          ?
_chemical_formula_weight         650.31
_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'
K K 0.2009 0.2494 ' 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           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_Int_Tables_number      15

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,1/2-z
3 -x,-y,-z
4 x,-y,1/2+z
5 1/2+x,1/2+y,z
6 1/2-x,1/2+y,1/2-z
7 1/2-x,1/2-y,-z
8 1/2+x,1/2-y,1/2+z

_cell_length_a                   20.678(7)
_cell_length_b                   12.877(5)
_cell_length_c                   17.566(10)
_cell_angle_alpha                90
_cell_angle_beta                 120.067(10)
_cell_angle_gamma                90
_cell_volume                     4048(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    7570
_cell_measurement_theta_min      2.4999
_cell_measurement_theta_max      26.9395
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear yellow'

_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.299
_exptl_crystal_size_min          0.176
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1436
_exptl_absorpt_coefficient_mu    0.243
_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  0.5987
_exptl_absorpt_correction_T_max  0.6722

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Frisch
scanspeed                           5 s per frame
dx                                  40 mm
2560 frames measured in 12 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            68970
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             3797
# number of observed reflections (> n sig(I))
_reflns_number_gt                3472
_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)+(0.0477P)²+2.4242P] 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     'shelxl-2016/6 (sheldrick 2016)'
_refine_ls_extinction_coef       0.0046(4)
_refine_ls_extinction_expression FC^*^=KFC[1+0.001XFC²Λ³/SIN(2Θ)]^-1/4^
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         3797
_refine_ls_number_parameters     202
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0855
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.040

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

# 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
K1 K Uani 0.50000 0.15373(3) 0.25000 1.000 0.0429(2) d STP . .
Si1 Si Uani 0.50000 0.41117(4) 0.25000 1.000 0.0297(1) d STP . .
Si2 Si Uani 0.38018(2) 0.48945(2) 0.15998(2) 1.000 0.0219(1) d . . .
C1 C Uani 0.31126(7) 0.39585(10) 0.17461(9) 1.000 0.0288(4) d . . .
C2 C Uani 0.33521(8) 0.28091(10) 0.18393(11) 1.000 0.0385(4) d . . .
C3 C Uani 0.31143(9) 0.42175(12) 0.26016(10) 1.000 0.0404(5) d . . .
C4 C Uani 0.22982(8) 0.40094(12) 0.09914(10) 1.000 0.0398(4) d . . .
C5 C Uani 0.35938(7) 0.63230(10) 0.18215(9) 1.000 0.0317(4) d . . .
C6 C Uani 0.39474(9) 0.65077(12) 0.28170(11) 1.000 0.0421(5) d . . .
C7 C Uani 0.27617(8) 0.66193(12) 0.13850(12) 1.000 0.0451(5) d . . .
C8 C Uani 0.39552(9) 0.71138(11) 0.14900(12) 1.000 0.0434(5) d . . .
C9 C Uani 0.35950(8) 0.47759(11) 0.03814(9) 1.000 0.0330(4) d . . .
C10 C Uani 0.28834(9) 0.53332(15) -0.03134(10) 1.000 0.0499(5) d . . .
C11 C Uani 0.42600(9) 0.52133(14) 0.03210(11) 1.000 0.0443(5) d . . .
C12 C Uani 0.35284(9) 0.36282(13) 0.01060(10) 1.000 0.0450(5) d . . .
C13 C Uani 0.46305(9) 0.12587(11) 0.41094(10) 1.000 0.0371(4) d . . .
C14 C Uani 0.53406(9) 0.08518(12) 0.44402(10) 1.000 0.0437(5) d . . .
C15 C Uani 0.54557(9) -0.00661(13) 0.41140(12) 1.000 0.0469(5) d . . .
C16 C Uani 0.48621(10) -0.05905(12) 0.34488(11) 1.000 0.0456(5) d . . .
C17 C Uani 0.41519(9) -0.01984(12) 0.31074(11) 1.000 0.0446(5) d . . .
C18 C Uani 0.40388(8) 0.07201(12) 0.34335(11) 1.000 0.0406(5) d . . .
C19 C Uani 0.45061(12) 0.22505(13) 0.44714(13) 1.000 0.0580(7) d . . .
H2A H Uiso 0.38362 0.27198 0.23773 1.000 0.0580 c RU . .
H2B H Uiso 0.33949 0.26035 0.13292 1.000 0.0580 c RU . .
H2C H Uiso 0.29772 0.23741 0.18707 1.000 0.0580 c RU . .
H3A H Uiso 0.36303 0.42376 0.30921 1.000 0.0610 c RU . .
H3B H Uiso 0.28348 0.36841 0.27147 1.000 0.0610 c RU . .
H3C H Uiso 0.28789 0.48957 0.25433 1.000 0.0610 c RU . .
H4A H Uiso 0.19861 0.35680 0.11320 1.000 0.0600 c RU . .
H4B H Uiso 0.22690 0.37647 0.04468 1.000 0.0600 c RU . .
H4C H Uiso 0.21200 0.47280 0.09141 1.000 0.0600 c RU . .
H6A H Uiso 0.36826 0.60938 0.30435 1.000 0.0630 c RU . .
H6B H Uiso 0.39103 0.72456 0.29263 1.000 0.0630 c RU . .
H6C H Uiso 0.44743 0.63014 0.31151 1.000 0.0630 c RU . .
H7A H Uiso 0.25216 0.62046 0.16422 1.000 0.0680 c RU . .
H7B H Uiso 0.25171 0.64833 0.07517 1.000 0.0680 c RU . .
H7C H Uiso 0.27170 0.73584 0.14836 1.000 0.0680 c RU . .
H8A H Uiso 0.39075 0.78136 0.16757 1.000 0.0650 c RU . .
H8B H Uiso 0.37029 0.70860 0.08464 1.000 0.0650 c RU . .
H8C H Uiso 0.44853 0.69452 0.17368 1.000 0.0650 c RU . .
H10A H Uiso 0.24519 0.50782 -0.02796 1.000 0.0750 c RU . .
H10B H Uiso 0.28082 0.51935 -0.09007 1.000 0.0750 c RU . .
H10C H Uiso 0.29369 0.60828 -0.02020 1.000 0.0750 c RU . .
H11A H Uiso 0.43077 0.59591 0.04493 1.000 0.0660 c RU . .
H11B H Uiso 0.41767 0.51010 -0.02734 1.000 0.0660 c RU . .
H11C H Uiso 0.47194 0.48586 0.07487 1.000 0.0660 c RU . .
H12A H Uiso 0.39674 0.32456 0.05455 1.000 0.0670 c RU . .
H12B H Uiso 0.34991 0.35799 -0.04672 1.000 0.0670 c RU . .
H12C H Uiso 0.30762 0.33283 0.00646 1.000 0.0670 c RU . .
H14 H Uiso 0.57681 0.11788 0.49698 1.000 0.0530 c RU . .
H15 H Uiso 0.59629 -0.03920 0.44120 1.000 0.0560 c RU . .
H16 H Uiso 0.49409 -0.12854 0.32540 1.000 0.0550 c RU . .
H17 H Uiso 0.37145 -0.05990 0.26513 1.000 0.0540 c RU . .
H18 H Uiso 0.35172 0.09775 0.32047 1.000 0.0490 c RU . .
H19A H Uiso 0.48397 0.22690 0.51104 1.000 0.0870 c RU . .
H19B H Uiso 0.39858 0.22828 0.43366 1.000 0.0870 c RU . .
H19C H Uiso 0.46119 0.28453 0.42030 1.000 0.0870 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
K1 Si1 3.315(2) . . yes
Si1 Si2 2.3936(14) . . yes
Si1 Si2 2.3936(14) . 2_655 yes
Si2 C1 1.9791(19) . . yes
Si2 C5 1.9718(18) . . yes
Si2 C9 1.9672(18) . . yes
C1 C2 1.543(2) . . no
C1 C3 1.538(2) . . no
C1 C4 1.536(2) . . no
C5 C6 1.539(2) . . no
C5 C7 1.540(3) . . no
C5 C8 1.540(3) . . no
C9 C10 1.540(3) . . no
C9 C11 1.538(3) . . no
C9 C12 1.540(2) . . 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
C6 H6A 0.9800 . . no
C6 H6B 0.9800 . . no
C6 H6C 0.9800 . . no
C7 H7A 0.9800 . . no
C7 H7B 0.9800 . . no
C7 H7C 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 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C11 H11C 0.9800 . . no
C12 H12A 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C13 C14 1.383(3) . . no
C13 C18 1.390(2) . . no
C13 C19 1.505(3) . . no
C14 C15 1.385(3) . . no
C15 C16 1.375(3) . . no
C16 C17 1.374(3) . . no
C17 C18 1.384(2) . . no
C14 H14 1.0000 . . no
C15 H15 1.0000 . . no
C16 H16 1.0000 . . no
C17 H17 1.0000 . . no
C18 H18 1.0000 . . no
C19 H19A 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19C 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
K1 Si1 Si2 114.91(2) . . . yes
K1 Si1 Si2 114.91(2) . . 2_655 yes
Si2 Si1 Si2 130.19(3) . . 2_655 yes
Si1 Si2 C1 103.42(5) . . . yes
Si1 Si2 C5 121.22(5) . . . yes
Si1 Si2 C9 105.96(5) . . . yes
C1 Si2 C5 107.46(7) . . . yes
C1 Si2 C9 108.41(6) . . . yes
C5 Si2 C9 109.71(6) . . . yes
Si2 C1 C2 112.59(11) . . . yes
Si2 C1 C3 110.22(10) . . . yes
Si2 C1 C4 114.28(10) . . . yes
C2 C1 C3 105.12(12) . . . no
C2 C1 C4 106.69(12) . . . no
C3 C1 C4 107.39(14) . . . no
Si2 C5 C6 110.01(10) . . . yes
Si2 C5 C7 115.63(10) . . . yes
Si2 C5 C8 110.31(11) . . . yes
C6 C5 C7 107.68(14) . . . no
C6 C5 C8 106.45(13) . . . no
C7 C5 C8 106.30(12) . . . no
Si2 C9 C10 115.26(12) . . . yes
Si2 C9 C11 109.40(10) . . . yes
Si2 C9 C12 110.66(10) . . . yes
C10 C9 C11 107.88(13) . . . no
C10 C9 C12 107.39(13) . . . no
C11 C9 C12 105.79(14) . . . 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 109.00 . . . no
C1 C3 H3C 109.00 . . . no
H3A C3 H3B 109.00 . . . no
H3A C3 H3C 109.00 . . . 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 109.00 . . . no
H4A C4 H4C 109.00 . . . no
H4B C4 H4C 109.00 . . . no
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
H7A C7 H7B 109.00 . . . no
H7A C7 H7C 109.00 . . . no
H7B C7 H7C 109.00 . . . no
C5 C8 H8A 109.00 . . . no
C5 C8 H8B 109.00 . . . no
C5 C8 H8C 109.00 . . . no
H8A C8 H8B 109.00 . . . no
H8A C8 H8C 109.00 . . . no
H8B C8 H8C 109.00 . . . no
C9 C10 H10A 109.00 . . . no
C9 C10 H10B 109.00 . . . no
C9 C10 H10C 109.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 109.00 . . . no
H10B C10 H10C 109.00 . . . no
C9 C11 H11A 109.00 . . . no
C9 C11 H11B 109.00 . . . no
C9 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 109.00 . . . no
H11B C11 H11C 109.00 . . . 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 109.00 . . . no
C14 C13 C18 117.69(15) . . . no
C14 C13 C19 120.94(16) . . . no
C18 C13 C19 121.38(18) . . . no
C13 C14 C15 121.04(16) . . . no
C14 C15 C16 120.35(18) . . . no
C15 C16 C17 119.61(16) . . . no
C16 C17 C18 119.90(16) . . . no
C13 C18 C17 121.39(17) . . . no
C13 C14 H14 119.00 . . . no
C15 C14 H14 119.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 120.00 . . . no
C15 C16 H16 120.00 . . . no
C17 C16 H16 120.00 . . . no
C16 C17 H17 120.00 . . . no
C18 C17 H17 120.00 . . . no
C13 C18 H18 119.00 . . . no
C17 C18 H18 119.00 . . . no
C13 C19 H19A 109.00 . . . no
C13 C19 H19B 109.00 . . . no
C13 C19 H19C 109.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 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
K1 Si1 Si2 C1 36.76(4) . . . . no
K1 Si1 Si2 C5 157.12(5) . . . . no
K1 Si1 Si2 C9 -77.19(5) . . . . no
Si2 Si1 Si2 C1 -143.24(4) 2_655 . . . no
Si2 Si1 Si2 C5 -22.89(6) 2_655 . . . no
Si2 Si1 Si2 C9 102.81(5) 2_655 . . . no
Si1 Si2 C1 C2 -35.17(11) . . . . no
Si1 Si2 C1 C3 81.86(10) . . . . no
Si1 Si2 C1 C4 -157.11(10) . . . . no
C5 Si2 C1 C2 -164.49(10) . . . . no
C5 Si2 C1 C3 -47.47(12) . . . . no
C5 Si2 C1 C4 73.57(11) . . . . no
C9 Si2 C1 C2 77.00(11) . . . . no
C9 Si2 C1 C3 -165.98(10) . . . . no
C9 Si2 C1 C4 -44.94(12) . . . . no
Si1 Si2 C5 C6 -40.80(13) . . . . no
Si1 Si2 C5 C7 -163.03(9) . . . . no
Si1 Si2 C5 C8 76.34(11) . . . . no
C1 Si2 C5 C6 77.57(13) . . . . no
C1 Si2 C5 C7 -44.66(12) . . . . no
C1 Si2 C5 C8 -165.29(11) . . . . no
C9 Si2 C5 C6 -164.77(12) . . . . no
C9 Si2 C5 C7 73.01(13) . . . . no
C9 Si2 C5 C8 -47.62(13) . . . . no
Si1 Si2 C9 C10 -173.87(11) . . . . no
Si1 Si2 C9 C11 -52.12(11) . . . . no
Si1 Si2 C9 C12 64.05(13) . . . . no
C1 Si2 C9 C10 75.67(13) . . . . no
C1 Si2 C9 C11 -162.59(10) . . . . no
C1 Si2 C9 C12 -46.41(14) . . . . no
C5 Si2 C9 C10 -41.40(14) . . . . no
C5 Si2 C9 C11 80.34(12) . . . . no
C5 Si2 C9 C12 -163.48(12) . . . . no
C18 C13 C14 C15 -0.6(3) . . . . no
C19 C13 C14 C15 179.37(17) . . . . no
C14 C13 C18 C17 0.8(3) . . . . no
C19 C13 C18 C17 -179.23(17) . . . . no
C13 C14 C15 C16 0.2(3) . . . . no
C14 C15 C16 C17 0.0(3) . . . . no
C15 C16 C17 C18 0.1(3) . . . . no
C16 C17 C18 C13 -0.5(3) . . . . no

# 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: toluene'
_chemical_properties_physical    Air-sensitive,Moisture-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_3
_database_code_depnum_ccdc_archive 'CCDC 1967944'
loop_
_audit_author_name
_audit_author_address
'Philipp Frisch'
;TUM
Germany
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H52 N2 Si3'
# 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            'C25 H52 N2 Si3'
_chemical_formula_iupac          ?
_chemical_formula_weight         464.96
_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'
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           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_Int_Tables_number      61

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z

_cell_length_a                   11.9770(13)
_cell_length_b                   16.9418(17)
_cell_length_c                   28.631(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5809.6(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9081
_cell_measurement_theta_min      2.2006
_cell_measurement_theta_max      26.3124
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear yellow'

_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.342
_exptl_crystal_size_min          0.268
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2064
_exptl_absorpt_coefficient_mu    0.178
_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  0.7246
_exptl_absorpt_correction_T_max  0.7454

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      100
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph monochromator'


_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Apex II CCD '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_detector                 ' CCD '
_diffrn_detector_area_resol_mean 16

# number of measured reflections (redundant set)
_diffrn_reflns_number            188411
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0088
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             5931
# number of observed reflections (> n sig(I))
_reflns_number_gt                5356
_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)+(0.0388P)²+3.2781P] 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         5931
_refine_ls_number_parameters     287
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0802
_refine_ls_wR_factor_gt          0.0771
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.366
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.042

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

# 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 0.57806(3) 0.63534(2) 0.35869(2) 1.000 0.0108(1) d . . .
Si2 Si Uani 0.38548(3) 0.63126(2) 0.38350(2) 1.000 0.0132(1) d . . .
Si3 Si Uani 0.70323(3) 0.68757(2) 0.41671(2) 1.000 0.0126(1) d . . .
N1 N Uani 0.58972(8) 0.69767(6) 0.31018(3) 1.000 0.0140(3) d . . .
N2 N Uani 0.51659(9) 0.46730(6) 0.23097(4) 1.000 0.0172(3) d . . .
C1 C Uani 0.31685(10) 0.53023(7) 0.37317(4) 1.000 0.0163(3) d . . .
C2 C Uani 0.39150(12) 0.46743(8) 0.39608(5) 1.000 0.0244(4) d . . .
C3 C Uani 0.20167(12) 0.52602(8) 0.39669(5) 1.000 0.0255(4) d . . .
C4 C Uani 0.30214(12) 0.50938(8) 0.32152(5) 1.000 0.0233(4) d . . .
C5 C Uani 0.30985(11) 0.72066(7) 0.35677(5) 1.000 0.0202(4) d . . .
C6 C Uani 0.19334(12) 0.73189(9) 0.37831(7) 1.000 0.0361(5) d . . .
C7 C Uani 0.29572(12) 0.71505(8) 0.30372(5) 1.000 0.0276(4) d . . .
C8 C Uani 0.37903(12) 0.79478(7) 0.36783(5) 1.000 0.0226(4) d . . .
C9 C Uani 0.37996(11) 0.64639(8) 0.44868(4) 1.000 0.0217(4) d . . .
C10 C Uani 0.76698(11) 0.60355(7) 0.45372(4) 1.000 0.0191(4) d . . .
C11 C Uani 0.86322(12) 0.56005(8) 0.42962(5) 1.000 0.0252(4) d . . .
C12 C Uani 0.81114(13) 0.63566(9) 0.50056(5) 1.000 0.0280(4) d . . .
C13 C Uani 0.67447(13) 0.54345(8) 0.46512(5) 1.000 0.0247(4) d . . .
C14 C Uani 0.81217(10) 0.75301(7) 0.38616(4) 1.000 0.0160(3) d . . .
C15 C Uani 0.86581(11) 0.71136(8) 0.34426(4) 1.000 0.0207(4) d . . .
C16 C Uani 0.75266(12) 0.82754(7) 0.36825(5) 1.000 0.0230(4) d . . .
C17 C Uani 0.90478(12) 0.77925(8) 0.41992(5) 1.000 0.0232(4) d . . .
C18 C Uani 0.62829(11) 0.75436(8) 0.45909(5) 1.000 0.0216(4) d . . .
C19 C Uani 0.63906(10) 0.53886(7) 0.33884(4) 1.000 0.0141(3) d . . .
C20 C Uani 0.62675(10) 0.50488(7) 0.29700(4) 1.000 0.0146(3) d . . .
C21 C Uani 0.55393(10) 0.52885(7) 0.25808(4) 1.000 0.0135(3) d . . .
C22 C Uani 0.53282(10) 0.60568(7) 0.24598(4) 1.000 0.0150(3) d . . .
C23 C Uani 0.56814(10) 0.67864(7) 0.26787(4) 1.000 0.0146(3) d . . .
C24 C Uani 0.50857(15) 0.38737(7) 0.24906(5) 1.000 0.0308(5) d . . .
C25 C Uani 0.45135(12) 0.48385(8) 0.18945(5) 1.000 0.0236(4) d . . .
H2A H Uiso 0.35516 0.41574 0.39393 1.000 0.0370 c RU . .
H2B H Uiso 0.40336 0.48092 0.42900 1.000 0.0370 c RU . .
H2C H Uiso 0.46360 0.46560 0.37994 1.000 0.0370 c RU . .
H3A H Uiso 0.15118 0.56399 0.38184 1.000 0.0380 c RU . .
H3B H Uiso 0.20915 0.53875 0.42994 1.000 0.0380 c RU . .
H3C H Uiso 0.17123 0.47263 0.39330 1.000 0.0380 c RU . .
H4A H Uiso 0.24628 0.54443 0.30754 1.000 0.0350 c RU . .
H4B H Uiso 0.27720 0.45449 0.31871 1.000 0.0350 c RU . .
H4C H Uiso 0.37353 0.51586 0.30524 1.000 0.0350 c RU . .
H6A H Uiso 0.16019 0.78084 0.36646 1.000 0.0540 c RU . .
H6B H Uiso 0.19986 0.73489 0.41239 1.000 0.0540 c RU . .
H6C H Uiso 0.14569 0.68711 0.36983 1.000 0.0540 c RU . .
H7A H Uiso 0.26123 0.76363 0.29202 1.000 0.0410 c RU . .
H7B H Uiso 0.24791 0.66990 0.29612 1.000 0.0410 c RU . .
H7C H Uiso 0.36899 0.70802 0.28906 1.000 0.0410 c RU . .
H8A H Uiso 0.45454 0.78856 0.35517 1.000 0.0340 c RU . .
H8B H Uiso 0.38317 0.80202 0.40174 1.000 0.0340 c RU . .
H8C H Uiso 0.34349 0.84102 0.35362 1.000 0.0340 c RU . .
H9A H Uiso 0.40718 0.69940 0.45630 1.000 0.0330 c RU . .
H9B H Uiso 0.42707 0.60693 0.46411 1.000 0.0330 c RU . .
H9C H Uiso 0.30277 0.64070 0.45952 1.000 0.0330 c RU . .
H11A H Uiso 0.83890 0.54192 0.39875 1.000 0.0380 c RU . .
H11B H Uiso 0.88541 0.51451 0.44857 1.000 0.0380 c RU . .
H11C H Uiso 0.92689 0.59589 0.42612 1.000 0.0380 c RU . .
H12A H Uiso 0.86835 0.67577 0.49460 1.000 0.0420 c RU . .
H12B H Uiso 0.84371 0.59234 0.51870 1.000 0.0420 c RU . .
H12C H Uiso 0.74946 0.65929 0.51818 1.000 0.0420 c RU . .
H13A H Uiso 0.64577 0.52063 0.43605 1.000 0.0370 c RU . .
H13B H Uiso 0.61367 0.57007 0.48174 1.000 0.0370 c RU . .
H13C H Uiso 0.70511 0.50139 0.48482 1.000 0.0370 c RU . .
H15A H Uiso 0.80775 0.69689 0.32171 1.000 0.0310 c RU . .
H15B H Uiso 0.90437 0.66364 0.35493 1.000 0.0310 c RU . .
H15C H Uiso 0.91960 0.74694 0.32935 1.000 0.0310 c RU . .
H16A H Uiso 0.80635 0.86113 0.35176 1.000 0.0350 c RU . .
H16B H Uiso 0.72116 0.85663 0.39474 1.000 0.0350 c RU . .
H16C H Uiso 0.69254 0.81234 0.34684 1.000 0.0350 c RU . .
H17A H Uiso 0.94823 0.73313 0.42975 1.000 0.0350 c RU . .
H17B H Uiso 0.87116 0.80433 0.44737 1.000 0.0350 c RU . .
H17C H Uiso 0.95400 0.81701 0.40416 1.000 0.0350 c RU . .
H18A H Uiso 0.57730 0.78904 0.44191 1.000 0.0320 c RU . .
H18B H Uiso 0.68299 0.78641 0.47607 1.000 0.0320 c RU . .
H18C H Uiso 0.58565 0.72231 0.48132 1.000 0.0320 c RU . .
H19 H Uiso 0.68348 0.51120 0.36092 1.000 0.0170 c RU . .
H20 H Uiso 0.67089 0.45916 0.29168 1.000 0.0170 c RU . .
H22 H Uiso 0.48783 0.61214 0.21892 1.000 0.0180 c RU . .
H23 H Uiso 0.57712 0.72098 0.24644 1.000 0.0170 c RU . .
H24A H Uiso 0.44984 0.35878 0.23227 1.000 0.0460 c RU . .
H24B H Uiso 0.49035 0.38915 0.28241 1.000 0.0460 c RU . .
H24C H Uiso 0.58010 0.36027 0.24470 1.000 0.0460 c RU . .
H25A H Uiso 0.49421 0.51820 0.16854 1.000 0.0350 c RU . .
H25B H Uiso 0.38175 0.51028 0.19836 1.000 0.0350 c RU . .
H25C H Uiso 0.43399 0.43427 0.17339 1.000 0.0350 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 2.4144(6) . . yes
Si1 Si3 2.4062(7) . . yes
Si1 N1 1.7503(11) . . yes
Si1 C19 1.8784(13) . . yes
Si2 C1 1.9217(13) . . yes
Si2 C5 1.9236(13) . . yes
Si2 C9 1.8849(13) . . yes
Si3 C10 1.9318(13) . . yes
Si3 C14 1.9227(13) . . yes
Si3 C18 1.8863(15) . . yes
N1 C23 1.2799(15) . . yes
N2 C21 1.3747(16) . . yes
N2 C24 1.4530(16) . . yes
N2 C25 1.4499(18) . . yes
C1 C2 1.5368(18) . . no
C1 C3 1.5368(19) . . no
C1 C4 1.5306(18) . . no
C5 C6 1.538(2) . . no
C5 C7 1.531(2) . . no
C5 C8 1.5374(18) . . no
C10 C11 1.5323(19) . . no
C10 C12 1.5408(19) . . no
C10 C13 1.5398(19) . . no
C14 C15 1.5329(17) . . no
C14 C16 1.5380(17) . . no
C14 C17 1.5370(19) . . no
C19 C20 1.3372(16) . . no
C20 C21 1.4722(17) . . no
C21 C22 1.3705(17) . . no
C22 C23 1.4490(17) . . 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
C6 H6A 0.9800 . . no
C6 H6B 0.9800 . . no
C6 H6C 0.9800 . . no
C7 H7A 0.9800 . . no
C7 H7B 0.9800 . . no
C7 H7C 0.9800 . . no
C8 H8A 0.9800 . . no
C8 H8B 0.9800 . . no
C8 H8C 0.9800 . . no
C9 H9A 0.9800 . . no
C9 H9B 0.9800 . . no
C9 H9C 0.9800 . . no
C11 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C11 H11C 0.9800 . . no
C12 H12A 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C13 H13A 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C15 H15A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C16 H16A 0.9800 . . no
C16 H16B 0.9800 . . no
C16 H16C 0.9800 . . no
C17 H17A 0.9800 . . no
C17 H17B 0.9800 . . no
C17 H17C 0.9800 . . no
C18 H18A 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18C 0.9800 . . no
C19 H19 0.9500 . . no
C20 H20 0.9500 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C24 H24A 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24C 0.9800 . . no
C25 H25A 0.9800 . . no
C25 H25B 0.9800 . . no
C25 H25C 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 Si3 113.74(3) . . . yes
Si2 Si1 N1 109.08(4) . . . yes
Si2 Si1 C19 115.83(4) . . . yes
Si3 Si1 N1 106.04(4) . . . yes
Si3 Si1 C19 106.65(4) . . . yes
N1 Si1 C19 104.71(5) . . . yes
Si1 Si2 C1 112.88(4) . . . yes
Si1 Si2 C5 108.08(5) . . . yes
Si1 Si2 C9 108.72(5) . . . yes
C1 Si2 C5 116.02(6) . . . yes
C1 Si2 C9 104.98(6) . . . yes
C5 Si2 C9 105.68(6) . . . yes
Si1 Si3 C10 110.73(4) . . . yes
Si1 Si3 C14 108.71(4) . . . yes
Si1 Si3 C18 111.61(5) . . . yes
C10 Si3 C14 113.97(6) . . . yes
C10 Si3 C18 106.10(6) . . . yes
C14 Si3 C18 105.64(6) . . . yes
Si1 N1 C23 125.66(9) . . . yes
C21 N2 C24 121.82(11) . . . yes
C21 N2 C25 119.44(10) . . . yes
C24 N2 C25 115.90(11) . . . yes
Si2 C1 C2 107.58(8) . . . yes
Si2 C1 C3 110.97(8) . . . yes
Si2 C1 C4 113.80(9) . . . yes
C2 C1 C3 107.64(10) . . . no
C2 C1 C4 108.64(10) . . . no
C3 C1 C4 108.02(10) . . . no
Si2 C5 C6 111.42(10) . . . yes
Si2 C5 C7 113.44(9) . . . yes
Si2 C5 C8 107.90(9) . . . yes
C6 C5 C7 107.77(12) . . . no
C6 C5 C8 107.79(11) . . . no
C7 C5 C8 108.34(11) . . . no
Si3 C10 C11 113.87(9) . . . yes
Si3 C10 C12 110.67(9) . . . yes
Si3 C10 C13 108.61(9) . . . yes
C11 C10 C12 107.67(11) . . . no
C11 C10 C13 108.59(10) . . . no
C12 C10 C13 107.22(10) . . . no
Si3 C14 C15 112.03(8) . . . yes
Si3 C14 C16 108.10(8) . . . yes
Si3 C14 C17 111.74(8) . . . yes
C15 C14 C16 108.13(10) . . . no
C15 C14 C17 108.84(10) . . . no
C16 C14 C17 107.86(10) . . . no
Si1 C19 C20 127.07(9) . . . yes
C19 C20 C21 128.66(11) . . . no
N2 C21 C20 114.26(10) . . . yes
N2 C21 C22 121.18(11) . . . yes
C20 C21 C22 124.24(11) . . . no
C21 C22 C23 130.32(11) . . . no
N1 C23 C22 133.09(11) . . . yes
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 109.00 . . . no
C1 C3 H3C 109.00 . . . no
H3A C3 H3B 109.00 . . . no
H3A C3 H3C 109.00 . . . 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 109.00 . . . no
H4A C4 H4C 109.00 . . . no
H4B C4 H4C 109.00 . . . no
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
H7A C7 H7B 109.00 . . . no
H7A C7 H7C 109.00 . . . no
H7B C7 H7C 109.00 . . . no
C5 C8 H8A 109.00 . . . no
C5 C8 H8B 109.00 . . . no
C5 C8 H8C 109.00 . . . no
H8A C8 H8B 109.00 . . . no
H8A C8 H8C 109.00 . . . no
H8B C8 H8C 109.00 . . . no
Si2 C9 H9A 109.00 . . . no
Si2 C9 H9B 109.00 . . . no
Si2 C9 H9C 109.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 109.00 . . . no
C10 C11 H11A 109.00 . . . no
C10 C11 H11B 109.00 . . . no
C10 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 109.00 . . . no
H11B C11 H11C 109.00 . . . no
C10 C12 H12A 109.00 . . . no
C10 C12 H12B 109.00 . . . no
C10 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 109.00 . . . no
C10 C13 H13A 109.00 . . . no
C10 C13 H13B 109.00 . . . no
C10 C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 109.00 . . . no
H13B C13 H13C 109.00 . . . no
C14 C15 H15A 109.00 . . . no
C14 C15 H15B 109.00 . . . no
C14 C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
C14 C16 H16A 109.00 . . . no
C14 C16 H16B 109.00 . . . no
C14 C16 H16C 109.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 109.00 . . . no
H16B C16 H16C 109.00 . . . no
C14 C17 H17A 109.00 . . . no
C14 C17 H17B 109.00 . . . no
C14 C17 H17C 109.00 . . . no
H17A C17 H17B 109.00 . . . no
H17A C17 H17C 109.00 . . . no
H17B C17 H17C 109.00 . . . no
Si3 C18 H18A 109.00 . . . no
Si3 C18 H18B 109.00 . . . no
Si3 C18 H18C 109.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 109.00 . . . no
Si1 C19 H19 116.00 . . . no
C20 C19 H19 116.00 . . . no
C19 C20 H20 116.00 . . . no
C21 C20 H20 116.00 . . . no
C21 C22 H22 115.00 . . . no
C23 C22 H22 115.00 . . . no
N1 C23 H23 113.00 . . . no
C22 C23 H23 113.00 . . . no
N2 C24 H24A 109.00 . . . no
N2 C24 H24B 109.00 . . . no
N2 C24 H24C 109.00 . . . no
H24A C24 H24B 109.00 . . . no
H24A C24 H24C 109.00 . . . no
H24B C24 H24C 109.00 . . . no
N2 C25 H25A 109.00 . . . no
N2 C25 H25B 109.00 . . . no
N2 C25 H25C 109.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 109.00 . . . no
H25B C25 H25C 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
Si3 Si1 Si2 C1 -130.15(4) . . . . no
Si3 Si1 Si2 C5 100.17(5) . . . . no
Si3 Si1 Si2 C9 -14.09(5) . . . . no
N1 Si1 Si2 C1 111.72(6) . . . . no
N1 Si1 Si2 C5 -17.97(6) . . . . no
N1 Si1 Si2 C9 -132.22(6) . . . . no
C19 Si1 Si2 C1 -6.05(7) . . . . no
C19 Si1 Si2 C5 -135.73(6) . . . . no
C19 Si1 Si2 C9 110.01(6) . . . . no
Si2 Si1 Si3 C10 93.52(5) . . . . no
Si2 Si1 Si3 C14 -140.55(4) . . . . no
Si2 Si1 Si3 C18 -24.43(5) . . . . no
N1 Si1 Si3 C10 -146.61(6) . . . . no
N1 Si1 Si3 C14 -20.68(6) . . . . no
N1 Si1 Si3 C18 95.44(6) . . . . no
C19 Si1 Si3 C10 -35.40(6) . . . . no
C19 Si1 Si3 C14 90.52(6) . . . . no
C19 Si1 Si3 C18 -153.35(6) . . . . no
Si2 Si1 N1 C23 -81.59(10) . . . . no
Si3 Si1 N1 C23 155.54(9) . . . . no
C19 Si1 N1 C23 42.98(11) . . . . no
Si2 Si1 C19 C20 80.65(12) . . . . no
Si3 Si1 C19 C20 -151.64(11) . . . . no
N1 Si1 C19 C20 -39.52(12) . . . . no
Si1 Si2 C1 C2 53.06(9) . . . . no
Si1 Si2 C1 C3 170.57(8) . . . . no
Si1 Si2 C1 C4 -67.35(10) . . . . no
C5 Si2 C1 C2 178.56(9) . . . . no
C5 Si2 C1 C3 -63.93(10) . . . . no
C5 Si2 C1 C4 58.15(11) . . . . no
C9 Si2 C1 C2 -65.21(9) . . . . no
C9 Si2 C1 C3 52.31(10) . . . . no
C9 Si2 C1 C4 174.38(9) . . . . no
Si1 Si2 C5 C6 -168.83(9) . . . . no
Si1 Si2 C5 C7 69.33(10) . . . . no
Si1 Si2 C5 C8 -50.70(10) . . . . no
C1 Si2 C5 C6 63.25(12) . . . . no
C1 Si2 C5 C7 -58.59(11) . . . . no
C1 Si2 C5 C8 -178.61(9) . . . . no
C9 Si2 C5 C6 -52.59(11) . . . . no
C9 Si2 C5 C7 -174.43(9) . . . . no
C9 Si2 C5 C8 65.55(10) . . . . no
Si1 Si3 C10 C11 79.06(9) . . . . no
Si1 Si3 C10 C12 -159.50(8) . . . . no
Si1 Si3 C10 C13 -42.06(9) . . . . no
C14 Si3 C10 C11 -43.87(11) . . . . no
C14 Si3 C10 C12 77.58(10) . . . . no
C14 Si3 C10 C13 -164.99(8) . . . . no
C18 Si3 C10 C11 -159.68(9) . . . . no
C18 Si3 C10 C12 -38.23(11) . . . . no
C18 Si3 C10 C13 79.21(9) . . . . no
Si1 Si3 C14 C15 -49.63(9) . . . . no
Si1 Si3 C14 C16 69.41(8) . . . . no
Si1 Si3 C14 C17 -172.06(8) . . . . no
C10 Si3 C14 C15 74.39(10) . . . . no
C10 Si3 C14 C16 -166.57(8) . . . . no
C10 Si3 C14 C17 -48.04(10) . . . . no
C18 Si3 C14 C15 -169.53(9) . . . . no
C18 Si3 C14 C16 -50.50(10) . . . . no
C18 Si3 C14 C17 68.04(10) . . . . no
Si1 N1 C23 C22 -1.9(2) . . . . no
C24 N2 C21 C20 24.61(17) . . . . no
C24 N2 C21 C22 -161.68(13) . . . . no
C25 N2 C21 C20 -175.25(11) . . . . no
C25 N2 C21 C22 -1.54(18) . . . . no
Si1 C19 C20 C21 -7.4(2) . . . . no
C19 C20 C21 N2 -149.21(13) . . . . no
C19 C20 C21 C22 37.3(2) . . . . no
N2 C21 C22 C23 -176.74(12) . . . . no
C20 C21 C22 C23 -3.7(2) . . . . no
C21 C22 C23 N1 -30.6(2) . . . . 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)
#
C8 H8A N1 0.9800 2.5800 3.4350(17) 146.00 . yes
C16 H16C N1 0.9800 2.5300 3.3784(17) 145.00 . 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
#;
# ?
#;

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
####################################################################### 
# 
# 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_7a
_database_code_depnum_ccdc_archive 'CCDC 1967945'
loop_
_audit_author_name
_audit_author_address
'Philipp Frisch'
;TUM
Germany
;
_audit_update_record             
;
2019-11-25 deposited with the CCDC.	2020-01-06 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H73 N3 Si7'
# 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            'C31 H73 N3 Si7'
_chemical_formula_iupac          ?
_chemical_formula_weight         684.55
_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'
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                   11.515(9)
_cell_length_b                   11.940(9)
_cell_length_c                   16.100(7)
_cell_angle_alpha                97.728(17)
_cell_angle_beta                 92.844(18)
_cell_angle_gamma                104.175(19)
_cell_volume                     2119(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      2.4954
_cell_measurement_theta_max      26.6177
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear yellow'

_exptl_crystal_size_max          0.213
_exptl_crystal_size_mid          0.153
_exptl_crystal_size_min          0.059
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.073
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             756
_exptl_absorpt_coefficient_mu    0.248
_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  0.7051
_exptl_absorpt_correction_T_max  0.7454

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Frisch
scanspeed                           20 s per frame
dx                                  37 mm
2553 frames measured in 5 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         'IMS microsource'
_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            89033
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0186
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.03
_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             7757
# number of observed reflections (> n sig(I))
_reflns_number_gt                7180
_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)+(0.0445P)²+1.7142P] 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         7757
_refine_ls_number_parameters     393
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1016
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.058

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

# 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 0.71400(4) 0.69945(4) 0.25668(3) 1.000 0.0148(1) d . . .
Si2 Si Uani 0.79659(5) 0.67971(4) 0.39582(3) 1.000 0.0157(2) d . . .
Si3 Si Uani 0.64654(5) 0.86879(4) 0.22315(3) 1.000 0.0166(2) d . . .
Si4 Si Uani 0.52170(5) 0.79707(5) 0.09409(3) 1.000 0.0215(2) d . . .
Si5 Si Uani 0.53713(5) 0.98187(5) 0.30505(4) 1.000 0.0245(2) d . . .
Si6 Si Uani 0.81586(5) 1.01059(5) 0.19273(4) 1.000 0.0249(2) d . . .
Si7 Si Uani 0.86519(5) 0.59861(5) 0.10996(3) 1.000 0.0203(2) d . . .
N1 N Uani 0.55754(14) 0.59091(13) 0.24420(10) 1.000 0.0178(5) d . . .
N2 N Uani 0.22544(15) 0.34602(15) 0.21630(11) 1.000 0.0233(5) d . . .
N3 N Uani 0.78799(14) 0.65212(14) 0.18288(10) 1.000 0.0192(5) d . . .
C1 C Uani 0.97108(17) 0.72452(18) 0.39435(12) 1.000 0.0207(6) d . . .
C2 C Uani 1.00931(18) 0.82948(18) 0.34785(13) 1.000 0.0252(6) d . . .
C3 C Uani 1.01579(19) 0.62458(19) 0.34645(14) 1.000 0.0265(6) d . . .
C4 C Uani 1.03935(19) 0.7557(2) 0.48271(13) 1.000 0.0277(7) d . . .
C5 C Uani 0.74351(18) 0.51628(17) 0.41278(13) 1.000 0.0233(6) d . . .
C6 C Uani 0.7593(2) 0.43025(18) 0.33622(14) 1.000 0.0269(6) d . . .
C7 C Uani 0.8135(2) 0.4907(2) 0.48995(14) 1.000 0.0321(7) d . . .
C8 C Uani 0.6106(2) 0.48497(19) 0.43010(15) 1.000 0.0291(7) d . . .
C9 C Uani 0.74564(18) 0.78136(18) 0.48387(12) 1.000 0.0216(6) d . . .
C10 C Uani 0.7628(2) 0.7549(2) 0.57434(13) 1.000 0.0311(7) d . . .
C11 C Uani 0.61302(19) 0.77653(19) 0.46509(13) 1.000 0.0253(6) d . . .
C12 C Uani 0.81451(19) 0.90919(18) 0.48323(13) 1.000 0.0254(6) d . . .
C13 C Uani 0.3648(2) 0.8111(3) 0.10093(18) 1.000 0.0542(10) d . . .
C14 C Uani 0.5840(3) 0.8754(3) 0.00629(16) 1.000 0.0564(10) d . . .
C15 C Uani 0.5065(3) 0.6397(2) 0.05533(16) 1.000 0.0423(8) d . . .
C16 C Uani 0.4930(3) 1.0880(2) 0.24006(17) 1.000 0.0464(9) d . . .
C17 C Uani 0.6245(2) 1.0776(2) 0.40138(15) 1.000 0.0334(7) d . . .
C18 C Uani 0.3931(2) 0.8962(2) 0.34016(16) 1.000 0.0360(7) d . . .
C19 C Uani 0.7748(3) 1.1327(2) 0.14529(19) 1.000 0.0519(10) d . . .
C20 C Uani 0.9081(3) 0.9432(2) 0.11896(19) 1.000 0.0485(9) d . . .
C21 C Uani 0.9150(2) 1.0862(2) 0.29079(15) 1.000 0.0405(8) d . . .
C22 C Uani 0.54355(18) 0.48133(16) 0.20299(12) 1.000 0.0197(6) d . . .
C23 C Uani 0.43685(18) 0.39752(17) 0.19400(13) 1.000 0.0216(6) d . . .
C24 C Uani 0.33263(17) 0.42441(17) 0.22524(12) 1.000 0.0201(6) d . . .
C25 C Uani 0.34866(18) 0.54074(17) 0.26601(13) 1.000 0.0222(6) d . . .
C26 C Uani 0.45846(17) 0.61767(17) 0.27405(12) 1.000 0.0209(6) d . . .
C27 C Uani 0.2125(2) 0.22484(18) 0.18006(15) 1.000 0.0305(7) d . . .
C28 C Uani 0.11734(18) 0.38170(19) 0.23850(15) 1.000 0.0291(7) d . . .
C29 C Uani 0.8197(2) 0.6161(2) -0.00060(14) 1.000 0.0365(8) d . . .
C30 C Uani 1.0321(2) 0.6670(2) 0.12376(15) 1.000 0.0326(7) d . . .
C31 C Uani 0.8459(2) 0.43711(19) 0.10801(15) 1.000 0.0306(7) d . . .
H2A H Uiso 1.09661 0.84850 0.34485 1.000 0.0380 c RU . .
H2B H Uiso 0.98676 0.89680 0.37812 1.000 0.0380 c RU . .
H2C H Uiso 0.96905 0.81040 0.29079 1.000 0.0380 c RU . .
H3A H Uiso 0.96911 0.59717 0.29177 1.000 0.0400 c RU . .
H3B H Uiso 1.00569 0.55994 0.37928 1.000 0.0400 c RU . .
H3C H Uiso 1.10100 0.65310 0.33784 1.000 0.0400 c RU . .
H4A H Uiso 1.12603 0.77164 0.47728 1.000 0.0420 c RU . .
H4B H Uiso 1.01469 0.69011 0.51405 1.000 0.0420 c RU . .
H4C H Uiso 1.02066 0.82521 0.51290 1.000 0.0420 c RU . .
H6A H Uiso 0.73580 0.45656 0.28430 1.000 0.0400 c RU . .
H6B H Uiso 0.70850 0.35219 0.33908 1.000 0.0400 c RU . .
H6C H Uiso 0.84366 0.42737 0.33664 1.000 0.0400 c RU . .
H7A H Uiso 0.78203 0.40902 0.49748 1.000 0.0480 c RU . .
H7B H Uiso 0.80364 0.54215 0.54047 1.000 0.0480 c RU . .
H7C H Uiso 0.89899 0.50483 0.48064 1.000 0.0480 c RU . .
H8A H Uiso 0.56217 0.50149 0.38370 1.000 0.0440 c RU . .
H8B H Uiso 0.60000 0.53167 0.48273 1.000 0.0440 c RU . .
H8C H Uiso 0.58476 0.40175 0.43495 1.000 0.0440 c RU . .
H10A H Uiso 0.70819 0.67963 0.57971 1.000 0.0470 c RU . .
H10B H Uiso 0.74503 0.81671 0.61435 1.000 0.0470 c RU . .
H10C H Uiso 0.84606 0.75163 0.58637 1.000 0.0470 c RU . .
H11A H Uiso 0.60167 0.80290 0.41089 1.000 0.0380 c RU . .
H11B H Uiso 0.58760 0.82753 0.50959 1.000 0.0380 c RU . .
H11C H Uiso 0.56469 0.69607 0.46275 1.000 0.0380 c RU . .
H12A H Uiso 0.80650 0.92854 0.42632 1.000 0.0380 c RU . .
H12B H Uiso 0.89968 0.91942 0.50067 1.000 0.0380 c RU . .
H12C H Uiso 0.78120 0.96096 0.52229 1.000 0.0380 c RU . .
H13A H Uiso 0.31885 0.78052 0.04629 1.000 0.0810 c RU . .
H13B H Uiso 0.36586 0.89356 0.11641 1.000 0.0810 c RU . .
H13C H Uiso 0.32722 0.76650 0.14371 1.000 0.0810 c RU . .
H14A H Uiso 0.53373 0.84064 -0.04616 1.000 0.0840 c RU . .
H14B H Uiso 0.66624 0.86832 -0.00016 1.000 0.0840 c RU . .
H14C H Uiso 0.58471 0.95813 0.01930 1.000 0.0840 c RU . .
H15A H Uiso 0.47454 0.62155 -0.00384 1.000 0.0630 c RU . .
H15B H Uiso 0.45146 0.59168 0.08885 1.000 0.0630 c RU . .
H15C H Uiso 0.58546 0.62288 0.06056 1.000 0.0630 c RU . .
H16A H Uiso 0.56551 1.13924 0.22334 1.000 0.0700 c RU . .
H16B H Uiso 0.44834 1.13527 0.27348 1.000 0.0700 c RU . .
H16C H Uiso 0.44225 1.04446 0.18968 1.000 0.0700 c RU . .
H17A H Uiso 0.70295 1.12014 0.38651 1.000 0.0500 c RU . .
H17B H Uiso 0.63628 1.02902 0.44398 1.000 0.0500 c RU . .
H17C H Uiso 0.57999 1.13340 0.42390 1.000 0.0500 c RU . .
H18A H Uiso 0.34455 0.84469 0.29159 1.000 0.0540 c RU . .
H18B H Uiso 0.34810 0.95011 0.36525 1.000 0.0540 c RU . .
H18C H Uiso 0.41145 0.84899 0.38193 1.000 0.0540 c RU . .
H19A H Uiso 0.84524 1.17780 0.12190 1.000 0.0780 c RU . .
H19B H Uiso 0.74792 1.18390 0.18883 1.000 0.0780 c RU . .
H19C H Uiso 0.70994 1.10000 0.10042 1.000 0.0780 c RU . .
H20A H Uiso 0.86067 0.91119 0.06501 1.000 0.0730 c RU . .
H20B H Uiso 0.93222 0.88025 0.14295 1.000 0.0730 c RU . .
H20C H Uiso 0.97998 1.00267 0.11013 1.000 0.0730 c RU . .
H21A H Uiso 0.98061 1.14801 0.27639 1.000 0.0610 c RU . .
H21B H Uiso 0.94843 1.02936 0.31603 1.000 0.0610 c RU . .
H21C H Uiso 0.86745 1.12051 0.33101 1.000 0.0610 c RU . .
H22 H Uiso 0.61107 0.46161 0.17914 1.000 0.0240 c RU . .
H23 H Uiso 0.43275 0.32086 0.16663 1.000 0.0260 c RU . .
H25 H Uiso 0.28212 0.56497 0.28785 1.000 0.0270 c RU . .
H26 H Uiso 0.46609 0.69463 0.30223 1.000 0.0250 c RU . .
H27A H Uiso 0.22221 0.21993 0.11966 1.000 0.0460 c RU . .
H27B H Uiso 0.13253 0.17809 0.18867 1.000 0.0460 c RU . .
H27C H Uiso 0.27401 0.19482 0.20744 1.000 0.0460 c RU . .
H28A H Uiso 0.11598 0.45361 0.21587 1.000 0.0440 c RU . .
H28B H Uiso 0.11710 0.39572 0.29987 1.000 0.0440 c RU . .
H28C H Uiso 0.04622 0.31977 0.21469 1.000 0.0440 c RU . .
H29A H Uiso 0.87300 0.58778 -0.03923 1.000 0.0550 c RU . .
H29B H Uiso 0.82588 0.69878 -0.00342 1.000 0.0550 c RU . .
H29C H Uiso 0.73657 0.57073 -0.01668 1.000 0.0550 c RU . .
H30A H Uiso 1.07211 0.62400 0.08307 1.000 0.0490 c RU . .
H30B H Uiso 1.06311 0.66393 0.18098 1.000 0.0490 c RU . .
H30C H Uiso 1.04783 0.74857 0.11440 1.000 0.0490 c RU . .
H31A H Uiso 0.76153 0.39584 0.09176 1.000 0.0460 c RU . .
H31B H Uiso 0.86933 0.42227 0.16404 1.000 0.0460 c RU . .
H31C H Uiso 0.89670 0.40913 0.06722 1.000 0.0460 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 2.453(2) . . yes
Si1 Si3 2.450(2) . . yes
Si1 N1 1.928(2) . . yes
Si1 N3 1.616(2) . . yes
Si2 C1 1.951(3) . . yes
Si2 C5 1.958(3) . . yes
Si2 C9 1.948(3) . . yes
Si3 Si4 2.396(2) . . yes
Si3 Si5 2.381(2) . . yes
Si3 Si6 2.368(2) . . yes
Si4 C13 1.862(3) . . yes
Si4 C14 1.875(3) . . yes
Si4 C15 1.861(3) . . yes
Si5 C16 1.892(3) . . yes
Si5 C17 1.879(3) . . yes
Si5 C18 1.880(3) . . yes
Si6 C19 1.880(3) . . yes
Si6 C20 1.864(4) . . yes
Si6 C21 1.883(3) . . yes
Si7 N3 1.660(2) . . yes
Si7 C29 1.884(3) . . yes
Si7 C30 1.884(3) . . yes
Si7 C31 1.882(3) . . yes
N1 C22 1.353(3) . . yes
N1 C26 1.351(3) . . yes
N2 C24 1.342(3) . . yes
N2 C27 1.454(3) . . yes
N2 C28 1.457(3) . . yes
C1 C2 1.530(3) . . no
C1 C3 1.542(3) . . no
C1 C4 1.544(3) . . no
C5 C6 1.543(3) . . no
C5 C7 1.552(3) . . no
C5 C8 1.533(3) . . no
C9 C10 1.545(3) . . no
C9 C11 1.528(3) . . no
C9 C12 1.540(3) . . no
C22 C23 1.369(3) . . no
C23 C24 1.415(3) . . no
C24 C25 1.418(3) . . no
C25 C26 1.357(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
C6 H6A 0.9800 . . no
C6 H6B 0.9800 . . no
C6 H6C 0.9800 . . no
C7 H7A 0.9800 . . no
C7 H7B 0.9800 . . no
C7 H7C 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 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C11 H11C 0.9800 . . no
C12 H12A 0.9800 . . no
C12 H12B 0.9800 . . no
C12 H12C 0.9800 . . no
C13 H13A 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C14 H14A 0.9800 . . no
C14 H14B 0.9800 . . no
C14 H14C 0.9800 . . no
C15 H15A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C16 H16A 0.9800 . . no
C16 H16B 0.9800 . . no
C16 H16C 0.9800 . . no
C17 H17A 0.9800 . . no
C17 H17B 0.9800 . . no
C17 H17C 0.9800 . . no
C18 H18A 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18C 0.9800 . . no
C19 H19A 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no
C20 H20A 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20C 0.9800 . . no
C21 H21A 0.9800 . . no
C21 H21B 0.9800 . . no
C21 H21C 0.9800 . . no
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C25 H25 0.9500 . . no
C26 H26 0.9500 . . no
C27 H27A 0.9800 . . no
C27 H27B 0.9800 . . no
C27 H27C 0.9800 . . no
C28 H28A 0.9800 . . no
C28 H28B 0.9800 . . no
C28 H28C 0.9800 . . no
C29 H29A 0.9800 . . no
C29 H29B 0.9800 . . no
C29 H29C 0.9800 . . no
C30 H30A 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30C 0.9800 . . no
C31 H31A 0.9800 . . no
C31 H31B 0.9800 . . no
C31 H31C 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 Si3 125.08(3) . . . yes
Si2 Si1 N1 103.03(6) . . . yes
Si2 Si1 N3 111.35(7) . . . yes
Si3 Si1 N1 96.84(6) . . . yes
Si3 Si1 N3 111.22(7) . . . yes
N1 Si1 N3 106.08(8) . . . yes
Si1 Si2 C1 106.25(6) . . . yes
Si1 Si2 C5 108.97(7) . . . yes
Si1 Si2 C9 110.74(7) . . . yes
C1 Si2 C5 109.78(9) . . . yes
C1 Si2 C9 110.38(9) . . . yes
C5 Si2 C9 110.62(9) . . . yes
Si1 Si3 Si4 104.20(3) . . . yes
Si1 Si3 Si5 128.53(3) . . . yes
Si1 Si3 Si6 108.27(3) . . . yes
Si4 Si3 Si5 104.01(4) . . . yes
Si4 Si3 Si6 106.88(3) . . . yes
Si5 Si3 Si6 103.41(3) . . . yes
Si3 Si4 C13 113.60(10) . . . yes
Si3 Si4 C14 111.64(10) . . . yes
Si3 Si4 C15 113.81(10) . . . yes
C13 Si4 C14 107.05(15) . . . yes
C13 Si4 C15 105.13(15) . . . yes
C14 Si4 C15 104.94(13) . . . yes
Si3 Si5 C16 108.97(10) . . . yes
Si3 Si5 C17 114.97(8) . . . yes
Si3 Si5 C18 115.25(8) . . . yes
C16 Si5 C17 104.13(11) . . . yes
C16 Si5 C18 105.82(13) . . . yes
C17 Si5 C18 106.77(11) . . . yes
Si3 Si6 C19 113.19(11) . . . yes
Si3 Si6 C20 111.15(9) . . . yes
Si3 Si6 C21 111.75(8) . . . yes
C19 Si6 C20 107.92(13) . . . yes
C19 Si6 C21 104.21(12) . . . yes
C20 Si6 C21 108.27(13) . . . yes
N3 Si7 C29 114.39(10) . . . yes
N3 Si7 C30 114.54(10) . . . yes
N3 Si7 C31 111.35(10) . . . yes
C29 Si7 C30 104.03(11) . . . yes
C29 Si7 C31 105.51(11) . . . yes
C30 Si7 C31 106.21(11) . . . yes
Si1 N1 C22 119.36(14) . . . yes
Si1 N1 C26 123.76(13) . . . yes
C22 N1 C26 116.88(17) . . . yes
C24 N2 C27 121.25(18) . . . yes
C24 N2 C28 120.63(18) . . . yes
C27 N2 C28 118.03(18) . . . yes
Si1 N3 Si7 177.15(12) . . . yes
Si2 C1 C2 110.22(14) . . . yes
Si2 C1 C3 110.70(14) . . . yes
Si2 C1 C4 113.83(14) . . . yes
C2 C1 C3 106.64(16) . . . no
C2 C1 C4 108.21(17) . . . no
C3 C1 C4 106.93(17) . . . no
Si2 C5 C6 112.67(14) . . . yes
Si2 C5 C7 112.16(14) . . . yes
Si2 C5 C8 110.89(14) . . . yes
C6 C5 C7 106.89(17) . . . no
C6 C5 C8 107.87(17) . . . no
C7 C5 C8 106.01(17) . . . no
Si2 C9 C10 115.85(15) . . . yes
Si2 C9 C11 109.67(14) . . . yes
Si2 C9 C12 109.69(14) . . . yes
C10 C9 C11 107.96(17) . . . no
C10 C9 C12 107.36(17) . . . no
C11 C9 C12 105.81(17) . . . no
N1 C22 C23 123.19(19) . . . yes
C22 C23 C24 120.37(19) . . . no
N2 C24 C23 122.58(18) . . . yes
N2 C24 C25 122.03(19) . . . yes
C23 C24 C25 115.40(18) . . . no
C24 C25 C26 120.43(19) . . . no
N1 C26 C25 123.67(18) . . . yes
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 109.00 . . . no
C1 C3 H3C 109.00 . . . no
H3A C3 H3B 109.00 . . . no
H3A C3 H3C 109.00 . . . 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 109.00 . . . no
H4A C4 H4C 109.00 . . . no
H4B C4 H4C 109.00 . . . no
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
H7A C7 H7B 109.00 . . . no
H7A C7 H7C 109.00 . . . no
H7B C7 H7C 109.00 . . . no
C5 C8 H8A 109.00 . . . no
C5 C8 H8B 109.00 . . . no
C5 C8 H8C 109.00 . . . no
H8A C8 H8B 109.00 . . . no
H8A C8 H8C 109.00 . . . no
H8B C8 H8C 109.00 . . . no
C9 C10 H10A 109.00 . . . no
C9 C10 H10B 109.00 . . . no
C9 C10 H10C 109.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 109.00 . . . no
H10B C10 H10C 109.00 . . . no
C9 C11 H11A 109.00 . . . no
C9 C11 H11B 109.00 . . . no
C9 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 109.00 . . . no
H11B C11 H11C 109.00 . . . 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 109.00 . . . no
Si4 C13 H13A 109.00 . . . no
Si4 C13 H13B 109.00 . . . no
Si4 C13 H13C 109.00 . . . no
H13A C13 H13B 110.00 . . . no
H13A C13 H13C 109.00 . . . no
H13B C13 H13C 109.00 . . . no
Si4 C14 H14A 109.00 . . . no
Si4 C14 H14B 109.00 . . . no
Si4 C14 H14C 109.00 . . . no
H14A C14 H14B 109.00 . . . no
H14A C14 H14C 110.00 . . . no
H14B C14 H14C 109.00 . . . no
Si4 C15 H15A 109.00 . . . no
Si4 C15 H15B 109.00 . . . no
Si4 C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
Si5 C16 H16A 109.00 . . . no
Si5 C16 H16B 109.00 . . . no
Si5 C16 H16C 109.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 109.00 . . . no
H16B C16 H16C 109.00 . . . no
Si5 C17 H17A 109.00 . . . no
Si5 C17 H17B 109.00 . . . no
Si5 C17 H17C 110.00 . . . no
H17A C17 H17B 109.00 . . . no
H17A C17 H17C 110.00 . . . no
H17B C17 H17C 109.00 . . . no
Si5 C18 H18A 109.00 . . . no
Si5 C18 H18B 110.00 . . . no
Si5 C18 H18C 109.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 109.00 . . . no
Si6 C19 H19A 109.00 . . . no
Si6 C19 H19B 109.00 . . . no
Si6 C19 H19C 109.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 110.00 . . . no
Si6 C20 H20A 109.00 . . . no
Si6 C20 H20B 109.00 . . . no
Si6 C20 H20C 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 109.00 . . . no
Si6 C21 H21A 109.00 . . . no
Si6 C21 H21B 109.00 . . . no
Si6 C21 H21C 109.00 . . . no
H21A C21 H21B 110.00 . . . no
H21A C21 H21C 109.00 . . . no
H21B C21 H21C 109.00 . . . no
N1 C22 H22 118.00 . . . no
C23 C22 H22 118.00 . . . no
C22 C23 H23 120.00 . . . no
C24 C23 H23 120.00 . . . no
C24 C25 H25 120.00 . . . no
C26 C25 H25 120.00 . . . no
N1 C26 H26 118.00 . . . no
C25 C26 H26 118.00 . . . no
N2 C27 H27A 109.00 . . . no
N2 C27 H27B 109.00 . . . no
N2 C27 H27C 109.00 . . . no
H27A C27 H27B 109.00 . . . no
H27A C27 H27C 109.00 . . . no
H27B C27 H27C 109.00 . . . no
N2 C28 H28A 109.00 . . . no
N2 C28 H28B 109.00 . . . no
N2 C28 H28C 109.00 . . . no
H28A C28 H28B 109.00 . . . no
H28A C28 H28C 109.00 . . . no
H28B C28 H28C 109.00 . . . no
Si7 C29 H29A 109.00 . . . no
Si7 C29 H29B 109.00 . . . no
Si7 C29 H29C 109.00 . . . no
H29A C29 H29B 109.00 . . . no
H29A C29 H29C 109.00 . . . no
H29B C29 H29C 110.00 . . . no
Si7 C30 H30A 109.00 . . . no
Si7 C30 H30B 109.00 . . . no
Si7 C30 H30C 109.00 . . . no
H30A C30 H30B 109.00 . . . no
H30A C30 H30C 109.00 . . . no
H30B C30 H30C 109.00 . . . no
Si7 C31 H31A 109.00 . . . no
Si7 C31 H31B 109.00 . . . no
Si7 C31 H31C 109.00 . . . no
H31A C31 H31B 109.00 . . . no
H31A C31 H31C 109.00 . . . no
H31B C31 H31C 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
Si3 Si1 Si2 C1 -97.54(7) . . . . no
Si3 Si1 Si2 C5 144.24(7) . . . . no
Si3 Si1 Si2 C9 22.35(8) . . . . no
N1 Si1 Si2 C1 154.29(8) . . . . no
N1 Si1 Si2 C5 36.07(9) . . . . no
N1 Si1 Si2 C9 -85.82(9) . . . . no
N3 Si1 Si2 C1 40.99(10) . . . . no
N3 Si1 Si2 C5 -77.23(10) . . . . no
N3 Si1 Si2 C9 160.87(10) . . . . no
Si2 Si1 Si3 Si4 -161.62(4) . . . . no
Si2 Si1 Si3 Si5 -40.24(5) . . . . no
Si2 Si1 Si3 Si6 84.87(4) . . . . no
N1 Si1 Si3 Si4 -50.42(6) . . . . no
N1 Si1 Si3 Si5 70.96(6) . . . . no
N1 Si1 Si3 Si6 -163.93(6) . . . . no
N3 Si1 Si3 Si4 59.81(7) . . . . no
N3 Si1 Si3 Si5 -178.81(7) . . . . no
N3 Si1 Si3 Si6 -53.70(7) . . . . no
Si2 Si1 N1 C22 -95.02(14) . . . . no
Si2 Si1 N1 C26 85.42(15) . . . . no
Si3 Si1 N1 C22 136.53(14) . . . . no
Si3 Si1 N1 C26 -43.03(16) . . . . no
N3 Si1 N1 C22 22.09(16) . . . . no
N3 Si1 N1 C26 -157.48(15) . . . . no
Si1 Si2 C1 C2 39.78(14) . . . . no
Si1 Si2 C1 C3 -77.95(14) . . . . no
Si1 Si2 C1 C4 161.57(14) . . . . no
C5 Si2 C1 C2 157.47(13) . . . . no
C5 Si2 C1 C3 39.73(16) . . . . no
C5 Si2 C1 C4 -80.75(17) . . . . no
C9 Si2 C1 C2 -80.34(15) . . . . no
C9 Si2 C1 C3 161.93(14) . . . . no
C9 Si2 C1 C4 41.45(18) . . . . no
Si1 Si2 C5 C6 46.77(16) . . . . no
Si1 Si2 C5 C7 167.44(13) . . . . no
Si1 Si2 C5 C8 -74.26(15) . . . . no
C1 Si2 C5 C6 -69.21(17) . . . . no
C1 Si2 C5 C7 51.46(17) . . . . no
C1 Si2 C5 C8 169.77(14) . . . . no
C9 Si2 C5 C6 168.74(15) . . . . no
C9 Si2 C5 C7 -70.60(17) . . . . no
C9 Si2 C5 C8 47.71(17) . . . . no
Si1 Si2 C9 C10 164.66(14) . . . . no
Si1 Si2 C9 C11 42.17(15) . . . . no
Si1 Si2 C9 C12 -73.64(14) . . . . no
C1 Si2 C9 C10 -77.97(17) . . . . no
C1 Si2 C9 C11 159.54(14) . . . . no
C1 Si2 C9 C12 43.74(16) . . . . no
C5 Si2 C9 C10 43.73(18) . . . . no
C5 Si2 C9 C11 -78.76(16) . . . . no
C5 Si2 C9 C12 165.44(14) . . . . no
Si1 Si3 Si4 C13 121.19(12) . . . . no
Si1 Si3 Si4 C14 -117.65(12) . . . . no
Si1 Si3 Si4 C15 0.92(11) . . . . no
Si5 Si3 Si4 C13 -15.31(12) . . . . no
Si5 Si3 Si4 C14 105.85(12) . . . . no
Si5 Si3 Si4 C15 -135.58(11) . . . . no
Si6 Si3 Si4 C13 -124.31(12) . . . . no
Si6 Si3 Si4 C14 -3.15(12) . . . . no
Si6 Si3 Si4 C15 115.42(11) . . . . no
Si1 Si3 Si5 C16 -172.36(10) . . . . no
Si1 Si3 Si5 C17 71.23(9) . . . . no
Si1 Si3 Si5 C18 -53.62(10) . . . . no
Si4 Si3 Si5 C16 -50.91(10) . . . . no
Si4 Si3 Si5 C17 -167.32(9) . . . . no
Si4 Si3 Si5 C18 67.83(9) . . . . no
Si6 Si3 Si5 C16 60.63(10) . . . . no
Si6 Si3 Si5 C17 -55.78(9) . . . . no
Si6 Si3 Si5 C18 179.37(9) . . . . no
Si1 Si3 Si6 C19 168.62(10) . . . . no
Si1 Si3 Si6 C20 46.98(11) . . . . no
Si1 Si3 Si6 C21 -74.09(9) . . . . no
Si4 Si3 Si6 C19 56.90(11) . . . . no
Si4 Si3 Si6 C20 -64.74(11) . . . . no
Si4 Si3 Si6 C21 174.19(8) . . . . no
Si5 Si3 Si6 C19 -52.51(11) . . . . no
Si5 Si3 Si6 C20 -174.16(11) . . . . no
Si5 Si3 Si6 C21 64.77(9) . . . . no
Si1 N1 C22 C23 177.49(16) . . . . no
C26 N1 C22 C23 -2.9(3) . . . . no
Si1 N1 C26 C25 -179.25(16) . . . . no
C22 N1 C26 C25 1.2(3) . . . . no
C27 N2 C24 C23 5.5(3) . . . . no
C27 N2 C24 C25 -175.28(19) . . . . no
C28 N2 C24 C23 -171.12(19) . . . . no
C28 N2 C24 C25 8.1(3) . . . . no
N1 C22 C23 C24 2.8(3) . . . . no
C22 C23 C24 N2 178.48(19) . . . . no
C22 C23 C24 C25 -0.8(3) . . . . no
N2 C24 C25 C26 179.89(19) . . . . no
C23 C24 C25 C26 -0.8(3) . . . . no
C24 C25 C26 N1 0.7(3) . . . . 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)
#
C8 H8A N1 0.9800 2.6200 3.485(4) 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: hexane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
