# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

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

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 2059203'
loop_
_audit_author_name
_audit_author_address
'Philipp Frisch'
;TUM
Germany
;
_audit_update_record             
;
2021-01-27 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H94 N6 Si4'
_chemical_formula_structural     ?
_chemical_formula_sum            'C46 H94 N6 Si4'
_chemical_formula_iupac          ?
_chemical_formula_weight         843.63
_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                   21.5194(19)
_cell_length_b                   10.3978(9)
_cell_length_c                   23.024(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.393(3)
_cell_angle_gamma                90
_cell_volume                     5150.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9806
_cell_measurement_theta_min      2.3572
_cell_measurement_theta_max      26.4126
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'dark green'

_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.155
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.088
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1872
_exptl_absorpt_coefficient_mu    0.151
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5, Bruker, 2014'
_exptl_absorpt_correction_T_min  0.7229
_exptl_absorpt_correction_T_max  0.7454

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           30 s per frame
dx                                  50 mm
2607 frames measured in 11 data sets
phi-scans with delta_phi         = 0.5
omega-scans with delta_omega     = 0.5
shutterless mode
;
_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            79283
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0130
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.17
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             5073
# number of observed reflections (> n sig(I))
_reflns_number_gt                4598
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX III Control Software (Bruker, 2015)'
_computing_cell_refinement       'SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_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)+(0.0348P)²+7.2742P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom


_refine_ls_hydrogen_treatment    constr

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         5073
_refine_ls_number_parameters     268
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0342
_refine_ls_wR_factor_ref         0.0860
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.456
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.044

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

# 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 0.48517(2) 0.69254(5) 0.20273(2) 1.000 0.0227(1) d . . .
Si2 Si Uani 0.38654(2) 0.77221(3) 0.16575(2) 1.000 0.0108(1) d . . .
N1 N Uani 0.53553(5) 0.67552(10) 0.14853(5) 1.000 0.0121(3) d . . .
N2 N Uani 0.59709(5) 0.48505(10) 0.12549(5) 1.000 0.0122(3) d . . .
N3 N Uani 0.62743(5) 0.67493(11) 0.09214(5) 1.000 0.0131(3) d . . .
C1 C Uani 0.58091(6) 0.61598(12) 0.12514(5) 1.000 0.0108(3) d . . .
C2 C Uani 0.65254(6) 0.46898(13) 0.09630(6) 1.000 0.0163(4) d . . .
C3 C Uani 0.67013(6) 0.58219(13) 0.07558(6) 1.000 0.0164(4) d . . .
C4 C Uani 0.56217(6) 0.37348(12) 0.14981(6) 1.000 0.0133(4) d . . .
C5 C Uani 0.49306(6) 0.38563(14) 0.13416(7) 1.000 0.0214(4) d . . .
C6 C Uani 0.57387(7) 0.36484(13) 0.21523(6) 1.000 0.0174(4) d . . .
C7 C Uani 0.58530(7) 0.24896(13) 0.12226(6) 1.000 0.0196(4) d . . .
C8 C Uani 0.61953(6) 0.79723(13) 0.05856(6) 1.000 0.0146(4) d . . .
C9 C Uani 0.57294(7) 0.76977(15) 0.00881(6) 1.000 0.0211(4) d . . .
C10 C Uani 0.59908(7) 0.90755(13) 0.09701(6) 1.000 0.0194(4) d . . .
C11 C Uani 0.68190(7) 0.83539(15) 0.03300(7) 1.000 0.0224(4) d . . .
C12 C Uani 0.38166(7) 0.75809(14) 0.08121(6) 1.000 0.0175(4) d . . .
C13 C Uani 0.40765(7) 0.62889(14) 0.06023(6) 1.000 0.0202(4) d . . .
C14 C Uani 0.42125(7) 0.86391(14) 0.05360(6) 1.000 0.0205(4) d . . .
C15 C Uani 0.31491(7) 0.77279(16) 0.05590(6) 1.000 0.0245(4) d . . .
C16 C Uani 0.31950(6) 0.67575(14) 0.20006(6) 1.000 0.0198(4) d . . .
C17 C Uani 0.31454(7) 0.54100(15) 0.17213(7) 1.000 0.0269(5) d . . .
C18 C Uani 0.25543(7) 0.74157(17) 0.19479(7) 1.000 0.0278(5) d . . .
C19 C Uani 0.33332(7) 0.65267(16) 0.26470(6) 1.000 0.0223(4) d . . .
C20 C Uani 0.38397(6) 0.95409(13) 0.18794(6) 1.000 0.0172(4) d . . .
C21 C Uani 0.44602(7) 1.02160(14) 0.17727(6) 1.000 0.0207(4) d . . .
C22 C Uani 0.33182(7) 1.03220(15) 0.15716(7) 1.000 0.0242(4) d . . .
C23 C Uani 0.37452(7) 0.96344(15) 0.25378(6) 1.000 0.0223(4) d . . .
H2 H Uiso 0.67420 0.39010 0.09190 1.000 0.0200 c RU . .
H3 H Uiso 0.70590 0.59730 0.05320 1.000 0.0200 c RU . .
H5A H Uiso 0.48770 0.39560 0.09200 1.000 0.0320 c RU . .
H5B H Uiso 0.47590 0.46090 0.15370 1.000 0.0320 c RU . .
H5C H Uiso 0.47120 0.30810 0.14670 1.000 0.0320 c RU . .
H6A H Uiso 0.55320 0.28830 0.23030 1.000 0.0260 c RU . .
H6B H Uiso 0.55730 0.44180 0.23390 1.000 0.0260 c RU . .
H6C H Uiso 0.61870 0.35890 0.22350 1.000 0.0260 c RU . .
H7A H Uiso 0.58210 0.25610 0.07980 1.000 0.0290 c RU . .
H7B H Uiso 0.55980 0.17670 0.13510 1.000 0.0290 c RU . .
H7C H Uiso 0.62870 0.23430 0.13420 1.000 0.0290 c RU . .
H9A H Uiso 0.56530 0.84880 -0.01340 1.000 0.0320 c RU . .
H9B H Uiso 0.53380 0.73920 0.02480 1.000 0.0320 c RU . .
H9C H Uiso 0.58990 0.70380 -0.01670 1.000 0.0320 c RU . .
H10A H Uiso 0.59120 0.98400 0.07310 1.000 0.0290 c RU . .
H10B H Uiso 0.63190 0.92630 0.12600 1.000 0.0290 c RU . .
H10C H Uiso 0.56090 0.88340 0.11670 1.000 0.0290 c RU . .
H11A H Uiso 0.69320 0.77320 0.00310 1.000 0.0340 c RU . .
H11B H Uiso 0.71400 0.83620 0.06390 1.000 0.0340 c RU . .
H11C H Uiso 0.67840 0.92130 0.01570 1.000 0.0340 c RU . .
H13A H Uiso 0.40450 0.62500 0.01770 1.000 0.0300 c RU . .
H13B H Uiso 0.38370 0.55830 0.07680 1.000 0.0300 c RU . .
H13C H Uiso 0.45130 0.62110 0.07280 1.000 0.0300 c RU . .
H14A H Uiso 0.42330 0.84910 0.01170 1.000 0.0310 c RU . .
H14B H Uiso 0.46330 0.86200 0.07090 1.000 0.0310 c RU . .
H14C H Uiso 0.40230 0.94800 0.06070 1.000 0.0310 c RU . .
H15A H Uiso 0.31600 0.77400 0.01340 1.000 0.0370 c RU . .
H15B H Uiso 0.29690 0.85340 0.06970 1.000 0.0370 c RU . .
H15C H Uiso 0.28950 0.70030 0.06850 1.000 0.0370 c RU . .
H17A H Uiso 0.30120 0.54950 0.13130 1.000 0.0400 c RU . .
H17B H Uiso 0.28410 0.48950 0.19290 1.000 0.0400 c RU . .
H17C H Uiso 0.35520 0.49850 0.17450 1.000 0.0400 c RU . .
H18A H Uiso 0.24510 0.75770 0.15370 1.000 0.0420 c RU . .
H18B H Uiso 0.25660 0.82340 0.21590 1.000 0.0420 c RU . .
H18C H Uiso 0.22380 0.68550 0.21130 1.000 0.0420 c RU . .
H19A H Uiso 0.37440 0.61310 0.26970 1.000 0.0340 c RU . .
H19B H Uiso 0.30170 0.59530 0.28040 1.000 0.0340 c RU . .
H19C H Uiso 0.33270 0.73490 0.28550 1.000 0.0340 c RU . .
H21A H Uiso 0.45290 1.02630 0.13540 1.000 0.0310 c RU . .
H21B H Uiso 0.47990 0.97290 0.19610 1.000 0.0310 c RU . .
H21C H Uiso 0.44490 1.10870 0.19340 1.000 0.0310 c RU . .
H22A H Uiso 0.33920 1.03510 0.11540 1.000 0.0360 c RU . .
H22B H Uiso 0.33150 1.11990 0.17270 1.000 0.0360 c RU . .
H22C H Uiso 0.29160 0.99120 0.16390 1.000 0.0360 c RU . .
H23A H Uiso 0.37920 1.05310 0.26620 1.000 0.0330 c RU . .
H23B H Uiso 0.40560 0.91010 0.27420 1.000 0.0330 c RU . .
H23C H Uiso 0.33280 0.93300 0.26280 1.000 0.0330 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 2.4142(6) . . yes
Si1 N1 1.6819(12) . . yes
Si1 Si1 2.2534(7) . 2_655 yes
Si2 C12 1.9523(15) . . yes
Si2 C16 1.9408(14) . . yes
Si2 C20 1.9601(14) . . yes
N1 C1 1.2855(17) . . yes
N2 C1 1.4052(16) . . yes
N2 C2 1.3937(17) . . yes
N2 C4 1.4982(17) . . yes
N3 C1 1.4114(17) . . yes
N3 C3 1.3916(17) . . yes
N3 C8 1.4958(18) . . yes
C2 C3 1.3286(19) . . no
C4 C5 1.5269(19) . . no
C4 C6 1.524(2) . . no
C4 C7 1.5303(19) . . no
C8 C9 1.531(2) . . no
C8 C10 1.5206(19) . . no
C8 C11 1.531(2) . . no
C12 C13 1.538(2) . . no
C12 C14 1.539(2) . . no
C12 C15 1.545(2) . . no
C16 C17 1.544(2) . . no
C16 C18 1.541(2) . . no
C16 C19 1.530(2) . . no
C20 C21 1.534(2) . . no
C20 C22 1.544(2) . . no
C20 C23 1.537(2) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C5 H5A 0.9800 . . no
C5 H5B 0.9800 . . no
C5 H5C 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
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
C11 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C11 H11C 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
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
C21 H21A 0.9800 . . no
C21 H21B 0.9800 . . no
C21 H21C 0.9800 . . no
C22 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
C23 H23A 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23C 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 N1 110.56(5) . . . yes
Si1 Si1 Si2 124.52(3) 2_655 . . yes
Si1 Si1 N1 122.97(5) 2_655 . . yes
Si1 Si2 C12 110.57(5) . . . yes
Si1 Si2 C16 109.57(5) . . . yes
Si1 Si2 C20 105.62(4) . . . yes
C12 Si2 C16 110.15(6) . . . yes
C12 Si2 C20 109.35(6) . . . yes
C16 Si2 C20 111.50(6) . . . yes
Si1 N1 C1 150.61(10) . . . yes
C1 N2 C2 109.17(10) . . . yes
C1 N2 C4 128.75(11) . . . yes
C2 N2 C4 122.04(10) . . . yes
C1 N3 C3 109.16(11) . . . yes
C1 N3 C8 125.05(10) . . . yes
C3 N3 C8 121.00(11) . . . yes
N1 C1 N2 130.91(12) . . . yes
N1 C1 N3 124.91(11) . . . yes
N2 C1 N3 104.18(10) . . . yes
N2 C2 C3 108.76(12) . . . yes
N3 C3 C2 108.65(12) . . . yes
N2 C4 C5 110.01(11) . . . yes
N2 C4 C6 110.05(11) . . . yes
N2 C4 C7 109.21(11) . . . yes
C5 C4 C6 112.01(12) . . . no
C5 C4 C7 107.27(11) . . . no
C6 C4 C7 108.20(11) . . . no
N3 C8 C9 107.00(11) . . . yes
N3 C8 C10 111.80(11) . . . yes
N3 C8 C11 109.23(11) . . . yes
C9 C8 C10 112.51(11) . . . no
C9 C8 C11 108.97(12) . . . no
C10 C8 C11 107.29(11) . . . no
Si2 C12 C13 111.58(10) . . . yes
Si2 C12 C14 109.96(10) . . . yes
Si2 C12 C15 113.31(10) . . . yes
C13 C12 C14 106.60(12) . . . no
C13 C12 C15 108.06(12) . . . no
C14 C12 C15 107.01(12) . . . no
Si2 C16 C17 110.12(9) . . . yes
Si2 C16 C18 114.26(10) . . . yes
Si2 C16 C19 110.38(9) . . . yes
C17 C16 C18 108.51(12) . . . no
C17 C16 C19 105.82(12) . . . no
C18 C16 C19 107.38(12) . . . no
Si2 C20 C21 111.70(9) . . . yes
Si2 C20 C22 114.38(10) . . . yes
Si2 C20 C23 108.86(9) . . . yes
C21 C20 C22 108.17(11) . . . no
C21 C20 C23 105.40(11) . . . no
C22 C20 C23 107.90(11) . . . no
N2 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
N3 C3 H3 126.00 . . . no
C2 C3 H3 126.00 . . . no
C4 C5 H5A 109.00 . . . no
C4 C5 H5B 109.00 . . . no
C4 C5 H5C 110.00 . . . no
H5A C5 H5B 109.00 . . . no
H5A C5 H5C 109.00 . . . no
H5B C5 H5C 109.00 . . . no
C4 C6 H6A 109.00 . . . no
C4 C6 H6B 109.00 . . . no
C4 C6 H6C 109.00 . . . no
H6A C6 H6B 110.00 . . . no
H6A C6 H6C 109.00 . . . no
H6B C6 H6C 109.00 . . . no
C4 C7 H7A 109.00 . . . no
C4 C7 H7B 109.00 . . . no
C4 C7 H7C 109.00 . . . no
H7A C7 H7B 109.00 . . . no
H7A C7 H7C 110.00 . . . no
H7B C7 H7C 109.00 . . . no
C8 C9 H9A 109.00 . . . no
C8 C9 H9B 109.00 . . . no
C8 C9 H9C 109.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 110.00 . . . no
H9B C9 H9C 110.00 . . . no
C8 C10 H10A 109.00 . . . no
C8 C10 H10B 109.00 . . . no
C8 C10 H10C 109.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 109.00 . . . no
H10B C10 H10C 110.00 . . . no
C8 C11 H11A 110.00 . . . no
C8 C11 H11B 109.00 . . . no
C8 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 110.00 . . . no
H11B C11 H11C 109.00 . . . no
C12 C13 H13A 109.00 . . . no
C12 C13 H13B 109.00 . . . no
C12 C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 110.00 . . . no
H13B C13 H13C 109.00 . . . no
C12 C14 H14A 109.00 . . . no
C12 C14 H14B 109.00 . . . no
C12 C14 H14C 109.00 . . . no
H14A C14 H14B 110.00 . . . no
H14A C14 H14C 109.00 . . . no
H14B C14 H14C 110.00 . . . no
C12 C15 H15A 109.00 . . . no
C12 C15 H15B 110.00 . . . no
C12 C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 110.00 . . . no
C16 C17 H17A 109.00 . . . no
C16 C17 H17B 109.00 . . . no
C16 C17 H17C 109.00 . . . no
H17A C17 H17B 109.00 . . . no
H17A C17 H17C 110.00 . . . no
H17B C17 H17C 109.00 . . . no
C16 C18 H18A 109.00 . . . no
C16 C18 H18B 110.00 . . . no
C16 C18 H18C 109.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 110.00 . . . no
C16 C19 H19A 110.00 . . . no
C16 C19 H19B 110.00 . . . no
C16 C19 H19C 110.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 109.00 . . . no
C20 C21 H21A 109.00 . . . no
C20 C21 H21B 110.00 . . . no
C20 C21 H21C 109.00 . . . no
H21A C21 H21B 109.00 . . . no
H21A C21 H21C 109.00 . . . no
H21B C21 H21C 110.00 . . . no
C20 C22 H22A 109.00 . . . no
C20 C22 H22B 109.00 . . . no
C20 C22 H22C 109.00 . . . no
H22A C22 H22B 109.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . no
C20 C23 H23A 109.00 . . . no
C20 C23 H23B 109.00 . . . no
C20 C23 H23C 109.00 . . . no
H23A C23 H23B 110.00 . . . no
H23A C23 H23C 110.00 . . . no
H23B C23 H23C 110.00 . . . 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
N1 Si1 Si2 C12 13.86(7) . . . . no
N1 Si1 Si2 C16 135.45(6) . . . . no
N1 Si1 Si2 C20 -104.33(6) . . . . no
Si1 Si1 Si2 C12 178.31(5) 2_655 . . . no
Si1 Si1 Si2 C16 -60.10(6) 2_655 . . . no
Si1 Si1 Si2 C20 60.13(5) 2_655 . . . no
Si2 Si1 N1 C1 -146.18(19) . . . . no
Si1 Si1 N1 C1 49.1(2) 2_655 . . . no
Si2 Si1 Si1 Si2 -130.78(3) . . 2_655 2_655 no
Si2 Si1 Si1 N1 31.82(7) . . 2_655 2_655 no
N1 Si1 Si1 Si2 31.82(7) . . 2_655 2_655 no
N1 Si1 Si1 N1 -165.59(7) . . 2_655 2_655 no
Si1 Si2 C12 C13 42.53(11) . . . . no
Si1 Si2 C12 C14 -75.54(10) . . . . no
Si1 Si2 C12 C15 164.76(9) . . . . no
C16 Si2 C12 C13 -78.73(11) . . . . no
C16 Si2 C12 C14 163.21(10) . . . . no
C16 Si2 C12 C15 43.51(12) . . . . no
C20 Si2 C12 C13 158.41(10) . . . . no
C20 Si2 C12 C14 40.34(11) . . . . no
C20 Si2 C12 C15 -79.35(11) . . . . no
Si1 Si2 C16 C17 -75.04(10) . . . . no
Si1 Si2 C16 C18 162.56(9) . . . . no
Si1 Si2 C16 C19 41.44(11) . . . . no
C12 Si2 C16 C17 46.81(11) . . . . no
C12 Si2 C16 C18 -75.60(12) . . . . no
C12 Si2 C16 C19 163.28(10) . . . . no
C20 Si2 C16 C17 168.39(9) . . . . no
C20 Si2 C16 C18 45.99(12) . . . . no
C20 Si2 C16 C19 -75.13(11) . . . . no
Si1 Si2 C20 C21 43.66(10) . . . . no
Si1 Si2 C20 C22 166.93(9) . . . . no
Si1 Si2 C20 C23 -72.32(9) . . . . no
C12 Si2 C20 C21 -75.35(11) . . . . no
C12 Si2 C20 C22 47.93(12) . . . . no
C12 Si2 C20 C23 168.69(9) . . . . no
C16 Si2 C20 C21 162.60(9) . . . . no
C16 Si2 C20 C22 -74.12(11) . . . . no
C16 Si2 C20 C23 46.63(11) . . . . no
Si1 N1 C1 N2 33.7(3) . . . . no
Si1 N1 C1 N3 -145.90(16) . . . . no
C2 N2 C1 N1 -176.83(13) . . . . no
C2 N2 C1 N3 2.79(13) . . . . no
C4 N2 C1 N1 5.7(2) . . . . no
C4 N2 C1 N3 -174.71(12) . . . . no
C1 N2 C2 C3 -2.80(15) . . . . no
C4 N2 C2 C3 174.91(12) . . . . no
C1 N2 C4 C5 43.05(18) . . . . no
C1 N2 C4 C6 -80.83(15) . . . . no
C1 N2 C4 C7 160.54(12) . . . . no
C2 N2 C4 C5 -134.17(13) . . . . no
C2 N2 C4 C6 101.95(14) . . . . no
C2 N2 C4 C7 -16.68(17) . . . . no
C3 N3 C1 N1 177.79(12) . . . . no
C3 N3 C1 N2 -1.86(13) . . . . no
C8 N3 C1 N1 -26.7(2) . . . . no
C8 N3 C1 N2 153.61(12) . . . . no
C1 N3 C3 C2 0.22(15) . . . . no
C8 N3 C3 C2 -156.41(12) . . . . no
C1 N3 C8 C9 -66.97(15) . . . . no
C1 N3 C8 C10 56.63(16) . . . . no
C1 N3 C8 C11 175.21(12) . . . . no
C3 N3 C8 C9 85.80(14) . . . . no
C3 N3 C8 C10 -150.60(12) . . . . no
C3 N3 C8 C11 -32.02(16) . . . . no
N2 C2 C3 N3 1.56(16) . . . . no

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_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_4
_database_code_depnum_ccdc_archive 'CCDC 2059206'
loop_
_audit_author_name
_audit_author_address
'Philipp Frisch'
;TUM
Germany
;
_audit_update_record             
;
2021-01-27 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H84 N6 Si4'
# 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            'C40 H84 N6 Si4'
_chemical_formula_iupac          ?
_chemical_formula_weight         761.49
_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                   10.6636(5)
_cell_length_b                   12.0948(6)
_cell_length_c                   21.0683(11)
_cell_angle_alpha                80.983(2)
_cell_angle_beta                 83.783(2)
_cell_angle_gamma                65.412(2)
_cell_volume                     2437.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.5339
_cell_measurement_theta_max      31.2014
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colorless'

_exptl_crystal_size_max          0.487
_exptl_crystal_size_mid          0.333
_exptl_crystal_size_min          0.266
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.038
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             844
_exptl_absorpt_coefficient_mu    0.153
_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  0.7234
_exptl_absorpt_correction_T_max  0.7463

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Frisch
scanspeed                           5 s per frame
dx                                  42 mm
2630 frames measured in 11 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            106589
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             8902
# number of observed reflections (> n sig(I))
_reflns_number_gt                8372
_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)+(0.0260P)²+1.2312P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed


# 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    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         8902
_refine_ls_number_parameters     485
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0281
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.200
_refine_diff_density_rms         0.034

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

# 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 0.36499(3) 0.69197(3) 0.31014(2) 1.000 0.0130(1) d . . .
Si2 Si Uani 0.40279(3) 0.74195(3) 0.19599(2) 1.000 0.0135(1) d . . .
Si3 Si Uani 0.42888(3) 0.78534(3) 0.38683(2) 1.000 0.0162(1) d . . .
Si4 Si Uani 0.21477(3) 0.88268(3) 0.13202(2) 1.000 0.0178(1) d . . .
N1 N Uani 0.43626(10) 0.53998(9) 0.33298(4) 1.000 0.0161(3) d . . .
N2 N Uani 0.33965(10) 0.39104(9) 0.37622(5) 1.000 0.0190(3) d . . .
N3 N Uani 0.56356(10) 0.32379(9) 0.35115(5) 1.000 0.0175(3) d . . .
N4 N Uani 0.47596(10) 0.61570(9) 0.15817(4) 1.000 0.0170(3) d . . .
N5 N Uani 0.57032(11) 0.42006(9) 0.12088(5) 1.000 0.0199(3) d . . .
N6 N Uani 0.70467(10) 0.52085(9) 0.10683(5) 1.000 0.0202(3) d . . .
C1 C Uani 0.44296(12) 0.43204(10) 0.35166(5) 1.000 0.0151(3) d . . .
C2 C Uani 0.39729(14) 0.26383(11) 0.38726(6) 1.000 0.0244(4) d . . .
C3 C Uani 0.53190(14) 0.22346(11) 0.37237(6) 1.000 0.0230(4) d . . .
C4 C Uani 0.19144(12) 0.46893(12) 0.38961(6) 1.000 0.0223(4) d . . .
C5 C Uani 0.11715(15) 0.38831(14) 0.42146(7) 1.000 0.0343(4) d . . .
C6 C Uani 0.18010(14) 0.55797(13) 0.43620(6) 1.000 0.0269(4) d . . .
C7 C Uani 0.12467(13) 0.53527(13) 0.32634(6) 1.000 0.0279(4) d . . .
C8 C Uani 0.70588(12) 0.31649(11) 0.33438(6) 1.000 0.0201(3) d . . .
C9 C Uani 0.80841(14) 0.18252(13) 0.34144(7) 1.000 0.0336(4) d . . .
C10 C Uani 0.71577(14) 0.37232(13) 0.26490(6) 1.000 0.0300(4) d . . .
C11 C Uani 0.74018(13) 0.38387(13) 0.38070(6) 1.000 0.0270(4) d . . .
C12 C Uani 0.47894(14) 0.66694(11) 0.46000(6) 1.000 0.0225(4) d . . .
C13 C Uani 0.58775(13) 0.82201(12) 0.36047(6) 1.000 0.0224(3) d . . .
C14 C Uani 0.64501(17) 0.85226(16) 0.41639(7) 1.000 0.0386(5) d . . .
C15 C Uani 0.70152(14) 0.70615(13) 0.33680(7) 1.000 0.0314(4) d . . .
C16 C Uani 0.56034(15) 0.92738(13) 0.30545(6) 1.000 0.0290(4) d . . .
C17 C Uani 0.26793(13) 0.92276(11) 0.41299(6) 1.000 0.0222(4) d . . .
C18 C Uani 0.15736(15) 0.87730(13) 0.44283(7) 1.000 0.0331(4) d . . .
C19 C Uani 0.20587(14) 1.02045(12) 0.35618(6) 1.000 0.0298(4) d . . .
C20 C Uani 0.30038(17) 0.98355(12) 0.46424(7) 1.000 0.0344(4) d . . .
C21 C Uani 0.57386(12) 0.52990(10) 0.13163(5) 1.000 0.0165(3) d . . .
C22 C Uani 0.69454(14) 0.34889(12) 0.09089(6) 1.000 0.0261(4) d . . .
C23 C Uani 0.77560(14) 0.40914(12) 0.08283(6) 1.000 0.0266(3) d . . .
C24 C Uani 0.44799(14) 0.38929(12) 0.13187(6) 1.000 0.0252(4) d . . .
C25 C Uani 0.49038(19) 0.25756(15) 0.11882(8) 1.000 0.0460(6) d . . .
C26 C Uani 0.39193(15) 0.39831(13) 0.20152(6) 1.000 0.0295(4) d . . .
C27 C Uani 0.33949(17) 0.47673(16) 0.08537(8) 1.000 0.0424(5) d . . .
C28 C Uani 0.75921(13) 0.61618(12) 0.10479(6) 1.000 0.0243(4) d . . .
C29 C Uani 0.90136(15) 0.57531(15) 0.06940(8) 1.000 0.0400(5) d . . .
C30 C Uani 0.66326(14) 0.73423(12) 0.06680(6) 1.000 0.0272(4) d . . .
C31 C Uani 0.77448(14) 0.63314(13) 0.17329(6) 1.000 0.0295(4) d . . .
C32 C Uani 0.25023(15) 0.82732(12) 0.05012(6) 1.000 0.0272(4) d . . .
C33 C Uani 0.22095(14) 1.04144(11) 0.11879(6) 1.000 0.0236(4) d . . .
C34 C Uani 0.35449(15) 1.03097(12) 0.07901(6) 1.000 0.0297(4) d . . .
C35 C Uani 0.09827(16) 1.13837(13) 0.08161(7) 1.000 0.0364(4) d . . .
C36 C Uani 0.22334(15) 1.08650(12) 0.18270(6) 1.000 0.0285(4) d . . .
C37 C Uani 0.03818(13) 0.88363(12) 0.16280(6) 1.000 0.0255(4) d . . .
C38 C Uani 0.06042(15) 0.74929(14) 0.18234(7) 1.000 0.0332(4) d . . .
C39 C Uani -0.06992(15) 0.93847(15) 0.11072(7) 1.000 0.0391(5) d . . .
C40 C Uani -0.02145(14) 0.95309(15) 0.22160(7) 1.000 0.0353(4) d . . .
H1 H Uiso 0.2175(14) 0.7462(12) 0.3185(7) 1.000 0.022(3) d . . .
H2 H Uiso 0.4846(14) 0.8099(13) 0.1923(7) 1.000 0.023(3) d . . .
H3 H Uiso 0.59567 0.14004 0.37569 1.000 0.0280 c RU . .
H4 H Uiso 0.34854 0.21403 0.40286 1.000 0.0290 c RU . .
H5A H Uiso 0.01995 0.44011 0.43091 1.000 0.0510 c RU . .
H5B H Uiso 0.16089 0.34280 0.46157 1.000 0.0510 c RU . .
H5C H Uiso 0.12312 0.33050 0.39227 1.000 0.0510 c RU . .
H6A H Uiso 0.08278 0.61183 0.44372 1.000 0.0400 c RU . .
H6B H Uiso 0.23123 0.60747 0.41768 1.000 0.0400 c RU . .
H6C H Uiso 0.21899 0.51171 0.47710 1.000 0.0400 c RU . .
H7A H Uiso 0.02868 0.59104 0.33511 1.000 0.0420 c RU . .
H7B H Uiso 0.12683 0.47516 0.29951 1.000 0.0420 c RU . .
H7C H Uiso 0.17555 0.58225 0.30370 1.000 0.0420 c RU . .
H9A H Uiso 0.90192 0.17762 0.32981 1.000 0.0500 c RU . .
H9B H Uiso 0.78491 0.13795 0.31294 1.000 0.0500 c RU . .
H9C H Uiso 0.80425 0.14594 0.38612 1.000 0.0500 c RU . .
H10A H Uiso 0.80768 0.37251 0.25525 1.000 0.0450 c RU . .
H10B H Uiso 0.64558 0.45660 0.25892 1.000 0.0450 c RU . .
H10C H Uiso 0.70042 0.32373 0.23588 1.000 0.0450 c RU . .
H11A H Uiso 0.83275 0.38163 0.36943 1.000 0.0400 c RU . .
H11B H Uiso 0.73741 0.34406 0.42477 1.000 0.0400 c RU . .
H11C H Uiso 0.67244 0.46922 0.37769 1.000 0.0400 c RU . .
H12A H Uiso 0.47903 0.70638 0.49723 1.000 0.0340 c RU . .
H12B H Uiso 0.57138 0.60375 0.45217 1.000 0.0340 c RU . .
H12C H Uiso 0.41238 0.62922 0.46861 1.000 0.0340 c RU . .
H14A H Uiso 0.73358 0.85688 0.40242 1.000 0.0580 c RU . .
H14B H Uiso 0.65842 0.78798 0.45290 1.000 0.0580 c RU . .
H14C H Uiso 0.57946 0.93117 0.42943 1.000 0.0580 c RU . .
H15A H Uiso 0.77995 0.72435 0.31786 1.000 0.0470 c RU . .
H15B H Uiso 0.66537 0.67887 0.30429 1.000 0.0470 c RU . .
H15C H Uiso 0.73185 0.64129 0.37314 1.000 0.0470 c RU . .
H16A H Uiso 0.64675 0.93612 0.29133 1.000 0.0430 c RU . .
H16B H Uiso 0.49290 1.00373 0.32052 1.000 0.0430 c RU . .
H16C H Uiso 0.52388 0.90961 0.26936 1.000 0.0430 c RU . .
H18A H Uiso 0.07547 0.94652 0.45658 1.000 0.0500 c RU . .
H18B H Uiso 0.19385 0.81608 0.48010 1.000 0.0500 c RU . .
H18C H Uiso 0.13219 0.84029 0.41083 1.000 0.0500 c RU . .
H19A H Uiso 0.12359 1.08766 0.37139 1.000 0.0450 c RU . .
H19B H Uiso 0.18025 0.98411 0.32402 1.000 0.0450 c RU . .
H19C H Uiso 0.27404 1.05211 0.33678 1.000 0.0450 c RU . .
H20A H Uiso 0.21476 1.04746 0.47942 1.000 0.0520 c RU . .
H20B H Uiso 0.36456 1.02020 0.44543 1.000 0.0520 c RU . .
H20C H Uiso 0.34251 0.92172 0.50050 1.000 0.0520 c RU . .
H22 H Uiso 0.71745 0.27043 0.07830 1.000 0.0310 c RU . .
H23 H Uiso 0.86669 0.38076 0.06387 1.000 0.0320 c RU . .
H25A H Uiso 0.41128 0.23524 0.12833 1.000 0.0690 c RU . .
H25B H Uiso 0.56591 0.20234 0.14623 1.000 0.0690 c RU . .
H25C H Uiso 0.52117 0.25051 0.07351 1.000 0.0690 c RU . .
H26A H Uiso 0.30766 0.38331 0.20691 1.000 0.0440 c RU . .
H26B H Uiso 0.37085 0.48038 0.21223 1.000 0.0440 c RU . .
H26C H Uiso 0.46127 0.33702 0.23015 1.000 0.0440 c RU . .
H27A H Uiso 0.25851 0.45676 0.09098 1.000 0.0640 c RU . .
H27B H Uiso 0.37791 0.46858 0.04108 1.000 0.0640 c RU . .
H27C H Uiso 0.31222 0.56111 0.09411 1.000 0.0640 c RU . .
H29A H Uiso 0.93654 0.63883 0.06766 1.000 0.0600 c RU . .
H29B H Uiso 0.89332 0.56218 0.02555 1.000 0.0600 c RU . .
H29C H Uiso 0.96518 0.49876 0.09233 1.000 0.0600 c RU . .
H30A H Uiso 0.69732 0.79818 0.06625 1.000 0.0410 c RU . .
H30B H Uiso 0.57005 0.76072 0.08717 1.000 0.0410 c RU . .
H30C H Uiso 0.66079 0.71959 0.02259 1.000 0.0410 c RU . .
H31A H Uiso 0.79592 0.70469 0.17244 1.000 0.0440 c RU . .
H31B H Uiso 0.84937 0.55996 0.19289 1.000 0.0440 c RU . .
H31C H Uiso 0.68796 0.64569 0.19857 1.000 0.0440 c RU . .
H32A H Uiso 0.20256 0.89591 0.01768 1.000 0.0410 c RU . .
H32B H Uiso 0.21670 0.76301 0.05071 1.000 0.0410 c RU . .
H32C H Uiso 0.34981 0.79434 0.03955 1.000 0.0410 c RU . .
H34A H Uiso 0.35825 1.11158 0.07055 1.000 0.0440 c RU . .
H34B H Uiso 0.35564 1.00149 0.03810 1.000 0.0440 c RU . .
H34C H Uiso 0.43457 0.97318 0.10306 1.000 0.0440 c RU . .
H35A H Uiso 0.11094 1.21509 0.07169 1.000 0.0550 c RU . .
H35B H Uiso 0.01266 1.15246 0.10792 1.000 0.0550 c RU . .
H35C H Uiso 0.09292 1.10943 0.04148 1.000 0.0550 c RU . .
H36A H Uiso 0.23035 1.16579 0.17399 1.000 0.0430 c RU . .
H36B H Uiso 0.30301 1.02688 0.20640 1.000 0.0430 c RU . .
H36C H Uiso 0.13818 1.09559 0.20847 1.000 0.0430 c RU . .
H38A H Uiso -0.02586 0.74564 0.20161 1.000 0.0500 c RU . .
H38B H Uiso 0.13253 0.71060 0.21370 1.000 0.0500 c RU . .
H38C H Uiso 0.08877 0.70587 0.14421 1.000 0.0500 c RU . .
H39A H Uiso -0.15572 0.93129 0.12793 1.000 0.0590 c RU . .
H39B H Uiso -0.03459 0.89388 0.07312 1.000 0.0590 c RU . .
H39C H Uiso -0.08811 1.02506 0.09803 1.000 0.0590 c RU . .
H40A H Uiso -0.10575 0.94270 0.23842 1.000 0.0530 c RU . .
H40B H Uiso -0.04320 1.04036 0.20897 1.000 0.0530 c RU . .
H40C H Uiso 0.04653 0.92054 0.25495 1.000 0.0530 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 2.4184(6) . . yes
Si1 Si3 2.4085(5) . . yes
Si1 N1 1.6816(10) . . yes
Si2 Si4 2.3999(5) . . yes
Si2 N4 1.6824(10) . . yes
Si3 C12 1.8874(13) . . yes
Si3 C13 1.9286(15) . . yes
Si3 C17 1.9288(13) . . yes
Si4 C32 1.8918(13) . . yes
Si4 C33 1.9242(13) . . yes
Si4 C37 1.9200(15) . . yes
Si1 H1 1.433(16) . . no
Si2 H2 1.416(16) . . no
N1 C1 1.2774(15) . . yes
N2 C1 1.4064(17) . . yes
N2 C4 1.4875(18) . . yes
N2 C2 1.3896(16) . . yes
N3 C3 1.3873(17) . . yes
N3 C1 1.4030(16) . . yes
N3 C8 1.4893(18) . . yes
N4 C21 1.2780(15) . . yes
N5 C21 1.3984(16) . . yes
N5 C24 1.485(2) . . yes
N5 C22 1.3911(18) . . yes
N6 C28 1.4855(18) . . yes
N6 C23 1.3907(17) . . yes
N6 C21 1.4013(18) . . yes
C2 C3 1.328(2) . . no
C4 C7 1.5240(18) . . no
C4 C5 1.533(2) . . no
C4 C6 1.5281(19) . . no
C8 C11 1.5248(19) . . no
C8 C9 1.5259(19) . . no
C8 C10 1.5251(18) . . no
C13 C14 1.540(2) . . no
C13 C15 1.535(2) . . no
C13 C16 1.5342(19) . . no
C17 C18 1.536(2) . . no
C17 C20 1.539(2) . . no
C17 C19 1.5311(18) . . no
C22 C23 1.327(2) . . no
C24 C26 1.5259(18) . . no
C24 C25 1.526(2) . . no
C24 C27 1.523(2) . . no
C28 C30 1.5263(19) . . no
C28 C29 1.531(2) . . no
C28 C31 1.5241(18) . . no
C33 C35 1.535(2) . . no
C33 C36 1.5361(18) . . no
C33 C34 1.540(2) . . no
C37 C40 1.535(2) . . no
C37 C38 1.535(2) . . no
C37 C39 1.543(2) . . no
C2 H4 0.9500 . . no
C3 H3 0.9500 . . no
C5 H5A 0.9800 . . no
C5 H5B 0.9800 . . no
C5 H5C 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
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
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
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
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
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C25 H25A 0.9800 . . no
C25 H25B 0.9800 . . no
C25 H25C 0.9800 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C27 H27A 0.9800 . . no
C27 H27B 0.9800 . . no
C27 H27C 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
C32 H32A 0.9800 . . no
C32 H32B 0.9800 . . no
C32 H32C 0.9800 . . no
C34 H34A 0.9800 . . no
C34 H34B 0.9800 . . no
C34 H34C 0.9800 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C35 H35C 0.9800 . . no
C36 H36A 0.9800 . . no
C36 H36B 0.9800 . . no
C36 H36C 0.9800 . . no
C38 H38A 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38C 0.9800 . . no
C39 H39A 0.9800 . . no
C39 H39B 0.9800 . . no
C39 H39C 0.9800 . . no
C40 H40A 0.9800 . . no
C40 H40B 0.9800 . . no
C40 H40C 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 120.40(2) . . . yes
Si2 Si1 N1 111.91(4) . . . yes
Si3 Si1 N1 106.59(4) . . . yes
Si1 Si2 Si4 120.40(2) . . . yes
Si1 Si2 N4 111.78(4) . . . yes
Si4 Si2 N4 105.72(4) . . . yes
Si1 Si3 C12 105.30(4) . . . yes
Si1 Si3 C13 114.81(4) . . . yes
Si1 Si3 C17 109.12(5) . . . yes
C12 Si3 C13 106.20(6) . . . yes
C12 Si3 C17 106.46(6) . . . yes
C13 Si3 C17 114.18(6) . . . yes
Si2 Si4 C32 106.04(5) . . . yes
Si2 Si4 C33 109.32(5) . . . yes
Si2 Si4 C37 114.11(4) . . . yes
C32 Si4 C33 106.11(6) . . . yes
C32 Si4 C37 106.06(7) . . . yes
C33 Si4 C37 114.48(6) . . . yes
Si3 Si1 H1 101.1(6) . . . no
N1 Si1 H1 113.9(6) . . . no
Si2 Si1 H1 102.7(6) . . . no
N4 Si2 H2 113.9(6) . . . no
Si1 Si2 H2 104.3(6) . . . no
Si4 Si2 H2 100.5(6) . . . no
Si1 N1 C1 158.63(11) . . . yes
C1 N2 C2 109.38(11) . . . yes
C1 N2 C4 126.57(10) . . . yes
C2 N2 C4 124.05(11) . . . yes
C1 N3 C3 109.74(11) . . . yes
C1 N3 C8 125.68(10) . . . yes
C3 N3 C8 124.48(11) . . . yes
Si2 N4 C21 156.42(11) . . . yes
C21 N5 C22 109.53(12) . . . yes
C21 N5 C24 125.78(11) . . . yes
C22 N5 C24 124.29(11) . . . yes
C23 N6 C28 124.76(12) . . . yes
C21 N6 C23 109.44(11) . . . yes
C21 N6 C28 125.78(10) . . . yes
N1 C1 N2 130.91(12) . . . yes
N2 C1 N3 103.79(9) . . . yes
N1 C1 N3 125.30(12) . . . yes
N2 C2 C3 108.64(12) . . . yes
N3 C3 C2 108.42(11) . . . yes
N2 C4 C7 109.15(10) . . . yes
N2 C4 C5 109.74(11) . . . yes
N2 C4 C6 109.21(11) . . . yes
C6 C4 C7 112.13(11) . . . no
C5 C4 C6 108.19(11) . . . no
C5 C4 C7 108.40(12) . . . no
N3 C8 C9 109.45(11) . . . yes
N3 C8 C11 108.68(10) . . . yes
C9 C8 C10 108.66(11) . . . no
N3 C8 C10 110.04(11) . . . yes
C10 C8 C11 110.96(11) . . . no
C9 C8 C11 109.03(11) . . . no
Si3 C13 C16 113.33(10) . . . yes
Si3 C13 C15 107.08(10) . . . yes
Si3 C13 C14 112.62(10) . . . yes
C15 C13 C16 108.06(11) . . . no
C14 C13 C15 107.13(12) . . . no
C14 C13 C16 108.35(12) . . . no
C18 C17 C19 107.90(12) . . . no
Si3 C17 C18 108.96(9) . . . yes
Si3 C17 C19 112.12(9) . . . yes
Si3 C17 C20 111.80(10) . . . yes
C18 C17 C20 107.44(11) . . . no
C19 C17 C20 108.44(10) . . . no
N4 C21 N5 125.39(12) . . . yes
N5 C21 N6 104.11(10) . . . yes
N4 C21 N6 130.50(11) . . . yes
N5 C22 C23 108.46(12) . . . yes
N6 C23 C22 108.47(13) . . . yes
N5 C24 C26 110.90(12) . . . yes
N5 C24 C25 109.13(13) . . . yes
C25 C24 C27 109.79(13) . . . no
N5 C24 C27 108.00(12) . . . yes
C25 C24 C26 107.81(12) . . . no
C26 C24 C27 111.19(13) . . . no
N6 C28 C31 109.25(11) . . . yes
N6 C28 C29 109.67(11) . . . yes
N6 C28 C30 109.06(12) . . . yes
C29 C28 C31 108.66(13) . . . no
C30 C28 C31 112.66(11) . . . no
C29 C28 C30 107.49(11) . . . no
C34 C33 C35 108.03(11) . . . no
C34 C33 C36 108.04(12) . . . no
Si4 C33 C34 108.15(9) . . . yes
Si4 C33 C35 112.22(11) . . . yes
Si4 C33 C36 111.81(9) . . . yes
C35 C33 C36 108.44(11) . . . no
C39 C37 C40 108.26(12) . . . no
Si4 C37 C38 106.64(10) . . . yes
Si4 C37 C39 112.83(10) . . . yes
Si4 C37 C40 112.75(10) . . . yes
C38 C37 C39 107.57(12) . . . no
C38 C37 C40 108.58(11) . . . no
N2 C2 H4 126.00 . . . no
C3 C2 H4 126.00 . . . no
N3 C3 H3 126.00 . . . no
C2 C3 H3 126.00 . . . no
C4 C5 H5A 109.00 . . . no
C4 C5 H5B 109.00 . . . no
C4 C5 H5C 109.00 . . . no
H5A C5 H5B 109.00 . . . no
H5A C5 H5C 109.00 . . . no
H5B C5 H5C 109.00 . . . no
C4 C6 H6A 109.00 . . . no
C4 C6 H6B 109.00 . . . no
C4 C6 H6C 109.00 . . . no
H6A C6 H6B 109.00 . . . no
H6A C6 H6C 109.00 . . . no
H6B C6 H6C 109.00 . . . no
C4 C7 H7A 109.00 . . . no
C4 C7 H7B 109.00 . . . no
C4 C7 H7C 109.00 . . . no
H7A C7 H7B 109.00 . . . no
H7A C7 H7C 109.00 . . . no
H7B C7 H7C 109.00 . . . no
C8 C9 H9A 109.00 . . . no
C8 C9 H9B 109.00 . . . no
C8 C9 H9C 109.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 109.00 . . . no
C8 C10 H10A 109.00 . . . no
C8 C10 H10B 109.00 . . . no
C8 C10 H10C 109.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 109.00 . . . no
H10B C10 H10C 109.00 . . . no
C8 C11 H11A 109.00 . . . no
C8 C11 H11B 109.00 . . . no
C8 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 109.00 . . . no
H11B C11 H11C 109.00 . . . no
Si3 C12 H12A 109.00 . . . no
Si3 C12 H12B 109.00 . . . no
Si3 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 109.00 . . . no
C13 C14 H14A 109.00 . . . no
C13 C14 H14B 109.00 . . . no
C13 C14 H14C 109.00 . . . no
H14A C14 H14B 109.00 . . . no
H14A C14 H14C 109.00 . . . no
H14B C14 H14C 109.00 . . . no
C13 C15 H15A 109.00 . . . no
C13 C15 H15B 109.00 . . . no
C13 C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
C13 C16 H16A 109.00 . . . no
C13 C16 H16B 109.00 . . . no
C13 C16 H16C 109.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 109.00 . . . no
H16B C16 H16C 109.00 . . . no
C17 C18 H18A 109.00 . . . no
C17 C18 H18B 109.00 . . . no
C17 C18 H18C 109.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 109.00 . . . no
C17 C19 H19A 109.00 . . . no
C17 C19 H19B 109.00 . . . no
C17 C19 H19C 109.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 109.00 . . . no
C17 C20 H20A 109.00 . . . no
C17 C20 H20B 109.00 . . . no
C17 C20 H20C 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 109.00 . . . no
N5 C22 H22 126.00 . . . no
C23 C22 H22 126.00 . . . no
N6 C23 H23 126.00 . . . no
C22 C23 H23 126.00 . . . no
C24 C25 H25A 109.00 . . . no
C24 C25 H25B 109.00 . . . no
C24 C25 H25C 109.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 109.00 . . . no
H25B C25 H25C 109.00 . . . no
C24 C26 H26A 109.00 . . . no
C24 C26 H26B 109.00 . . . no
C24 C26 H26C 109.00 . . . no
H26A C26 H26B 109.00 . . . no
H26A C26 H26C 109.00 . . . no
H26B C26 H26C 109.00 . . . no
C24 C27 H27A 109.00 . . . no
C24 C27 H27B 109.00 . . . no
C24 C27 H27C 109.00 . . . no
H27A C27 H27B 109.00 . . . no
H27A C27 H27C 109.00 . . . no
H27B C27 H27C 109.00 . . . no
C28 C29 H29A 109.00 . . . no
C28 C29 H29B 109.00 . . . no
C28 C29 H29C 109.00 . . . no
H29A C29 H29B 109.00 . . . no
H29A C29 H29C 109.00 . . . no
H29B C29 H29C 109.00 . . . no
C28 C30 H30A 109.00 . . . no
C28 C30 H30B 109.00 . . . no
C28 C30 H30C 109.00 . . . no
H30A C30 H30B 109.00 . . . no
H30A C30 H30C 109.00 . . . no
H30B C30 H30C 109.00 . . . no
C28 C31 H31A 109.00 . . . no
C28 C31 H31B 109.00 . . . no
C28 C31 H31C 109.00 . . . no
H31A C31 H31B 109.00 . . . no
H31A C31 H31C 109.00 . . . no
H31B C31 H31C 109.00 . . . no
Si4 C32 H32A 109.00 . . . no
Si4 C32 H32B 109.00 . . . no
Si4 C32 H32C 109.00 . . . no
H32A C32 H32B 109.00 . . . no
H32A C32 H32C 109.00 . . . no
H32B C32 H32C 109.00 . . . no
C33 C34 H34A 109.00 . . . no
C33 C34 H34B 109.00 . . . no
C33 C34 H34C 109.00 . . . no
H34A C34 H34B 109.00 . . . no
H34A C34 H34C 109.00 . . . no
H34B C34 H34C 109.00 . . . no
C33 C35 H35A 109.00 . . . no
C33 C35 H35B 109.00 . . . no
C33 C35 H35C 109.00 . . . no
H35A C35 H35B 109.00 . . . no
H35A C35 H35C 109.00 . . . no
H35B C35 H35C 109.00 . . . no
C33 C36 H36A 109.00 . . . no
C33 C36 H36B 109.00 . . . no
C33 C36 H36C 109.00 . . . no
H36A C36 H36B 109.00 . . . no
H36A C36 H36C 109.00 . . . no
H36B C36 H36C 109.00 . . . no
C37 C38 H38A 109.00 . . . no
C37 C38 H38B 109.00 . . . no
C37 C38 H38C 109.00 . . . no
H38A C38 H38B 109.00 . . . no
H38A C38 H38C 109.00 . . . no
H38B C38 H38C 109.00 . . . no
C37 C39 H39A 109.00 . . . no
C37 C39 H39B 109.00 . . . no
C37 C39 H39C 109.00 . . . no
H39A C39 H39B 109.00 . . . no
H39A C39 H39C 109.00 . . . no
H39B C39 H39C 109.00 . . . no
C37 C40 H40A 109.00 . . . no
C37 C40 H40B 109.00 . . . no
C37 C40 H40C 109.00 . . . no
H40A C40 H40B 109.00 . . . no
H40A C40 H40C 109.00 . . . no
H40B C40 H40C 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 Si4 -101.52(2) . . . . no
Si3 Si1 Si2 N4 133.54(5) . . . . no
N1 Si1 Si2 Si4 132.12(5) . . . . no
N1 Si1 Si2 N4 7.18(7) . . . . no
Si2 Si1 Si3 C12 -148.57(5) . . . . no
Si2 Si1 Si3 C13 -32.14(5) . . . . no
Si2 Si1 Si3 C17 97.49(5) . . . . no
N1 Si1 Si3 C12 -19.79(7) . . . . no
N1 Si1 Si3 C13 96.64(6) . . . . no
N1 Si1 Si3 C17 -133.73(6) . . . . no
Si2 Si1 N1 C1 -107.1(2) . . . . no
Si3 Si1 N1 C1 119.4(2) . . . . no
Si1 Si2 Si4 C32 -146.31(5) . . . . no
Si1 Si2 Si4 C33 99.69(5) . . . . no
Si1 Si2 Si4 C37 -29.94(5) . . . . no
N4 Si2 Si4 C32 -18.57(7) . . . . no
N4 Si2 Si4 C33 -132.56(6) . . . . no
N4 Si2 Si4 C37 97.80(6) . . . . no
Si1 Si2 N4 C21 -100.9(2) . . . . no
Si4 Si2 N4 C21 126.4(2) . . . . no
Si1 Si3 C13 C14 -166.33(9) . . . . no
Si1 Si3 C13 C15 -48.83(10) . . . . no
Si1 Si3 C13 C16 70.23(10) . . . . no
C12 Si3 C13 C14 -50.42(11) . . . . no
C12 Si3 C13 C15 67.08(10) . . . . no
C12 Si3 C13 C16 -173.86(9) . . . . no
C17 Si3 C13 C14 66.57(12) . . . . no
C17 Si3 C13 C15 -175.92(9) . . . . no
C17 Si3 C13 C16 -56.87(11) . . . . no
Si1 Si3 C17 C18 59.05(9) . . . . no
Si1 Si3 C17 C19 -60.33(11) . . . . no
Si1 Si3 C17 C20 177.65(8) . . . . no
C12 Si3 C17 C18 -54.14(11) . . . . no
C12 Si3 C17 C19 -173.51(10) . . . . no
C12 Si3 C17 C20 64.47(11) . . . . no
C13 Si3 C17 C18 -170.98(9) . . . . no
C13 Si3 C17 C19 69.65(11) . . . . no
C13 Si3 C17 C20 -52.37(11) . . . . no
Si2 Si4 C33 C34 64.43(9) . . . . no
Si2 Si4 C33 C35 -176.51(8) . . . . no
Si2 Si4 C33 C36 -54.41(11) . . . . no
C32 Si4 C33 C34 -49.53(11) . . . . no
C32 Si4 C33 C35 69.54(11) . . . . no
C32 Si4 C33 C36 -168.36(11) . . . . no
C37 Si4 C33 C34 -166.13(9) . . . . no
C37 Si4 C33 C35 -47.07(11) . . . . no
C37 Si4 C33 C36 75.03(12) . . . . no
Si2 Si4 C37 C38 -42.52(10) . . . . no
Si2 Si4 C37 C39 -160.41(9) . . . . no
Si2 Si4 C37 C40 76.56(10) . . . . no
C32 Si4 C37 C38 73.83(10) . . . . no
C32 Si4 C37 C39 -44.06(11) . . . . no
C32 Si4 C37 C40 -167.09(10) . . . . no
C33 Si4 C37 C38 -169.53(9) . . . . no
C33 Si4 C37 C39 72.58(11) . . . . no
C33 Si4 C37 C40 -50.46(11) . . . . no
Si1 N1 C1 N2 -13.0(3) . . . . no
Si1 N1 C1 N3 166.50(17) . . . . no
C2 N2 C1 N1 177.52(12) . . . . no
C2 N2 C1 N3 -2.09(12) . . . . no
C4 N2 C1 N1 -3.2(2) . . . . no
C4 N2 C1 N3 177.23(11) . . . . no
C1 N2 C2 C3 1.54(14) . . . . no
C4 N2 C2 C3 -177.80(11) . . . . no
C1 N2 C4 C5 -175.10(11) . . . . no
C1 N2 C4 C6 -56.67(15) . . . . no
C1 N2 C4 C7 66.24(15) . . . . no
C2 N2 C4 C5 4.13(16) . . . . no
C2 N2 C4 C6 122.56(13) . . . . no
C2 N2 C4 C7 -114.53(13) . . . . no
C3 N3 C1 N1 -177.71(11) . . . . no
C3 N3 C1 N2 1.93(12) . . . . no
C8 N3 C1 N1 5.77(18) . . . . no
C8 N3 C1 N2 -174.59(10) . . . . no
C1 N3 C3 C2 -1.08(14) . . . . no
C8 N3 C3 C2 175.49(11) . . . . no
C1 N3 C8 C9 178.45(11) . . . . no
C1 N3 C8 C10 -62.21(15) . . . . no
C1 N3 C8 C11 59.48(15) . . . . no
C3 N3 C8 C9 2.43(16) . . . . no
C3 N3 C8 C10 121.77(13) . . . . no
C3 N3 C8 C11 -116.55(13) . . . . no
Si2 N4 C21 N5 161.51(16) . . . . no
Si2 N4 C21 N6 -18.8(3) . . . . no
C22 N5 C21 N4 179.82(11) . . . . no
C22 N5 C21 N6 0.04(13) . . . . no
C24 N5 C21 N4 6.94(18) . . . . no
C24 N5 C21 N6 -172.84(11) . . . . no
C21 N5 C22 C23 0.37(14) . . . . no
C24 N5 C22 C23 173.38(11) . . . . no
C21 N5 C24 C25 -175.99(11) . . . . no
C21 N5 C24 C26 -57.38(16) . . . . no
C21 N5 C24 C27 64.69(15) . . . . no
C22 N5 C24 C25 12.13(17) . . . . no
C22 N5 C24 C26 130.75(13) . . . . no
C22 N5 C24 C27 -107.18(14) . . . . no
C23 N6 C21 N4 179.81(12) . . . . no
C23 N6 C21 N5 -0.43(12) . . . . no
C28 N6 C21 N4 -1.5(2) . . . . no
C28 N6 C21 N5 178.26(11) . . . . no
C21 N6 C23 C22 0.68(14) . . . . no
C28 N6 C23 C22 -178.03(11) . . . . no
C21 N6 C28 C29 -175.65(11) . . . . no
C21 N6 C28 C30 -58.19(15) . . . . no
C21 N6 C28 C31 65.35(16) . . . . no
C23 N6 C28 C29 2.84(17) . . . . no
C23 N6 C28 C30 120.31(13) . . . . no
C23 N6 C28 C31 -116.16(13) . . . . no
N2 C2 C3 N3 -0.29(15) . . . . no
N5 C22 C23 N6 -0.63(15) . . . . 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)
#
C6 H6B N1 0.9800 2.6000 3.2566(18) 125.00 . yes
C10 H10B N1 0.9800 2.5100 3.1637(18) 124.00 . yes
C11 H11C N1 0.9800 2.5400 3.1777(19) 123.00 . yes
C26 H26B N4 0.9800 2.4300 3.0953(19) 125.00 . yes
C30 H30B N4 0.9800 2.5800 3.2303(18) 124.00 . 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'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 2059207'
loop_
_audit_author_name
_audit_author_address
'Philipp Frisch'
;TUM
Germany
;
_audit_update_record             
;
2021-01-27 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H82 N6 O2 Si4'
# 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            'C40 H82 N6 O2 Si4'
_chemical_formula_iupac          ?
_chemical_formula_weight         791.48
_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'
O O 0.0106 0.0060 ' 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                   11.8823(10)
_cell_length_b                   12.5801(10)
_cell_length_c                   17.6952(13)
_cell_angle_alpha                103.907(3)
_cell_angle_beta                 97.451(3)
_cell_angle_gamma                108.909(3)
_cell_volume                     2366.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9715
_cell_measurement_theta_min      2.3251
_cell_measurement_theta_max      25.7224
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colorless'

_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.169
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    0.163
_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  0.7198
_exptl_absorpt_correction_T_max  0.7453

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Frisch
scanspeed                           12 s per frame
dx                                  35 mm
2603 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            104064
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_unetI/netI     0.0146
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         25.68
_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             8998
# number of observed reflections (> n sig(I))
_reflns_number_gt                8093
_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)+(0.0376P)²+1.5234P] 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         8998
_refine_ls_number_parameters     690
_refine_ls_number_restraints     204
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0843
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.002
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.046

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

# 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 0.43514(3) 0.62491(3) 0.24820(2) 1.000 0.0114(1) d . . .
Si2 Si Uani 0.41528(3) 0.80613(3) 0.23486(2) 1.000 0.0110(1) d . . .
Si3 Si Uani 0.29352(4) 0.44253(4) 0.25230(2) 0.921(1) 0.0121(1) d DP A 1
Si3B Si Uani 0.2528(5) 0.4811(5) 0.2634(3) 0.079(1) 0.0209(5) d DUP A 2
Si4 Si Uani 0.22690(4) 0.83039(4) 0.20250(2) 0.921(1) 0.0116(1) d DP A 1
Si4B Si Uani 0.2697(6) 0.8899(7) 0.2040(3) 0.079(1) 0.0263(5) d DUP A 2
O1 O Uani 0.40701(8) 0.67740(8) 0.17158(5) 1.000 0.0125(2) d . . .
O2 O Uani 0.42820(8) 0.74712(8) 0.31038(5) 1.000 0.0132(3) d . . .
N1 N Uani 0.56963(10) 0.61361(10) 0.26029(7) 1.000 0.0163(3) d . . .
N2 N Uani 0.76535(11) 0.65776(11) 0.34190(7) 1.000 0.0187(3) d . . .
N3 N Uani 0.71371(11) 0.52437(11) 0.22365(8) 1.000 0.0240(4) d . . .
N4 N Uani 0.53305(10) 0.92425(10) 0.24131(7) 1.000 0.0151(3) d . . .
N5 N Uani 0.71182(11) 1.08361(10) 0.32607(7) 1.000 0.0187(3) d . . .
N6 N Uani 0.72891(11) 0.99042(10) 0.20801(7) 1.000 0.0176(3) d . . .
C1 C Uani 0.67119(12) 0.59980(12) 0.27315(8) 1.000 0.0159(4) d . . .
C2 C Uani 0.85904(14) 0.61536(14) 0.33409(10) 1.000 0.0286(5) d . . .
C3 C Uani 0.82793(15) 0.53544(15) 0.26306(11) 1.000 0.0335(5) d . . .
C4 C Uani 0.76955(13) 0.75672(13) 0.40969(8) 1.000 0.0186(4) d . . .
C5 C Uani 0.66681(15) 0.71213(17) 0.45113(10) 1.000 0.0345(5) d . . .
C6 C Uani 0.75812(15) 0.85625(13) 0.37856(9) 1.000 0.0250(4) d . . .
C7 C Uani 0.89248(14) 0.80277(14) 0.46948(9) 1.000 0.0256(4) d . . .
C8 C Uani 0.66253(14) 0.44574(13) 0.13946(9) 1.000 0.0243(4) d . . .
C9 C Uani 0.75547(17) 0.48569(16) 0.08917(11) 1.000 0.0355(6) d . . .
C10 C Uani 0.64472(16) 0.31986(14) 0.13942(10) 1.000 0.0305(5) d . . .
C11 C Uani 0.54329(15) 0.45122(15) 0.10228(9) 1.000 0.0275(5) d . . .
C12 C Uani 0.64627(12) 0.99091(12) 0.25681(8) 1.000 0.0147(4) d . . .
C13 C Uani 0.83044(14) 1.13576(14) 0.31854(10) 1.000 0.0270(4) d . . .
C14 C Uani 0.84116(14) 1.07872(14) 0.24764(10) 1.000 0.0266(4) d . . .
C15 C Uani 0.65867(14) 1.14157(13) 0.38788(9) 1.000 0.0212(4) d . . .
C16 C Uani 0.57413(16) 1.05254(14) 0.42041(10) 1.000 0.0280(5) d . . .
C17 C Uani 0.59070(17) 1.20685(15) 0.34966(11) 1.000 0.0321(5) d . . .
C18 C Uani 0.76236(16) 1.22922(15) 0.45765(10) 1.000 0.0324(5) d . . .
C19 C Uani 0.70518(13) 0.90662(13) 0.12685(8) 1.000 0.0185(4) d . . .
C20 C Uani 0.81254(14) 0.95141(14) 0.08884(9) 1.000 0.0234(4) d . . .
C21 C Uani 0.69383(16) 0.78592(14) 0.13472(10) 1.000 0.0290(5) d . . .
C22 C Uani 0.59035(15) 0.90136(18) 0.07393(9) 1.000 0.0326(5) d . . .
C23 C Uani 0.39295(14) 0.35529(13) 0.26841(10) 0.921(1) 0.0189(4) d DP A 1
C23B C Uani 0.1459(16) 0.5564(16) 0.2979(12) 0.079(1) 0.0209(5) d DUP A 2
C24 C Uani 0.22929(13) 0.46675(13) 0.34655(9) 0.921(1) 0.0156(4) d DP A 1
C24B C Uani 0.2926(13) 0.4208(13) 0.3493(9) 0.079(1) 0.0209(5) d DUP A 2
C25 C Uani 0.15632(15) 0.54740(14) 0.34738(10) 0.921(1) 0.0199(5) d DP A 1
C25B C Uani 0.3966(14) 0.3742(15) 0.3434(12) 0.079(1) 0.0209(5) d DUP A 2
C26 C Uani 0.3377(4) 0.5271(3) 0.41982(13) 0.921(1) 0.0221(5) d DP A 1
C26B C Uani 0.332(4) 0.524(3) 0.4273(16) 0.079(1) 0.0209(5) d DUP A 2
C27 C Uani 0.14788(17) 0.34969(15) 0.35563(11) 0.921(1) 0.0219(5) d DP A 1
C27B C Uani 0.1785(16) 0.3243(17) 0.3574(15) 0.079(1) 0.0209(5) d DUP A 2
C28 C Uani 0.1681(2) 0.34918(17) 0.15553(11) 0.921(1) 0.0156(4) d DP A 1
C28B C Uani 0.164(2) 0.361(2) 0.1626(11) 0.079(1) 0.0209(5) d DUP A 2
C29 C Uani 0.2115(2) 0.38109(18) 0.08289(12) 0.921(1) 0.0227(6) d DP A 1
C29B C Uani 0.196(3) 0.403(3) 0.0903(16) 0.079(1) 0.0209(5) d DUP A 2
C30 C Uani 0.04496(17) 0.36483(15) 0.15586(14) 0.921(1) 0.0222(5) d DP A 1
C30B C Uani 0.025(2) 0.333(2) 0.154(2) 0.079(1) 0.0209(5) d DUP A 2
C31 C Uani 0.14266(17) 0.21752(15) 0.14249(12) 0.921(1) 0.0234(5) d DP A 1
C31B C Uani 0.184(2) 0.2437(18) 0.1499(16) 0.079(1) 0.0209(5) d DUP A 2
C32 C Uani 0.10629(14) 0.67731(13) 0.16540(10) 0.921(1) 0.0220(5) d DP A 1
C32B C Uani 0.3540(17) 1.0404(13) 0.1968(12) 0.079(1) 0.0263(5) d DUP A 2
C33 C Uani 0.22923(13) 0.89282(13) 0.11364(9) 0.921(1) 0.0145(4) d DP A 1
C33B C Uani 0.1708(14) 0.7983(13) 0.0993(8) 0.079(1) 0.0263(5) d DUP A 2
C34 C Uani 0.10956(15) 0.91065(16) 0.08812(10) 0.921(1) 0.0186(5) d DP A 1
C34B C Uani 0.0695(18) 0.846(2) 0.0758(13) 0.079(1) 0.0263(5) d DUP A 2
C35 C Uani 0.2415(3) 0.8006(3) 0.04367(16) 0.921(1) 0.0203(6) d DP A 1
C35B C Uani 0.1091(17) 0.6667(13) 0.0886(12) 0.079(1) 0.0263(5) d DUP A 2
C36 C Uani 0.33694(14) 1.00992(13) 0.13050(9) 0.921(1) 0.0177(5) d DP A 1
C36B C Uani 0.250(4) 0.813(4) 0.036(2) 0.079(1) 0.0263(5) d DUP A 2
C37 C Uani 0.1801(2) 0.91559(19) 0.29116(12) 0.921(1) 0.0163(5) d DP A 1
C37B C Uani 0.177(2) 0.905(2) 0.2844(12) 0.079(1) 0.0263(5) d DUP A 2
C38 C Uani 0.24557(16) 1.04907(14) 0.31316(10) 0.921(1) 0.0235(5) d DP A 1
C38B C Uani 0.0740(16) 0.7878(15) 0.2767(12) 0.079(1) 0.0264(5) d DUP A 2
C39 C Uani 0.04160(15) 0.88746(16) 0.27251(10) 0.921(1) 0.0240(5) d DP A 1
C39B C Uani 0.2605(19) 0.939(2) 0.3676(10) 0.079(1) 0.0263(5) d DUP A 2
C40 C Uani 0.20972(16) 0.87620(16) 0.36451(9) 0.921(1) 0.0213(5) d DP A 1
C40B C Uani 0.1237(18) 1.0006(16) 0.2831(12) 0.079(1) 0.0263(5) d DUP A 2
H2 H Uiso 0.93270 0.63950 0.37295 1.000 0.0340 c RU . .
H3 H Uiso 0.87581 0.49275 0.24249 1.000 0.0400 c RU . .
H5A H Uiso 0.58790 0.68317 0.41319 1.000 0.0520 c RU . .
H5B H Uiso 0.67038 0.77664 0.49649 1.000 0.0520 c RU . .
H5C H Uiso 0.67618 0.64793 0.47034 1.000 0.0520 c RU . .
H6A H Uiso 0.82021 0.87790 0.34778 1.000 0.0380 c RU . .
H6B H Uiso 0.77009 0.92469 0.42371 1.000 0.0380 c RU . .
H6C H Uiso 0.67671 0.83030 0.34413 1.000 0.0380 c RU . .
H7A H Uiso 0.90188 0.73899 0.48919 1.000 0.0380 c RU . .
H7B H Uiso 0.89547 0.86752 0.51446 1.000 0.0380 c RU . .
H7C H Uiso 0.95875 0.83128 0.44306 1.000 0.0380 c RU . .
H9A H Uiso 0.77225 0.56867 0.09317 1.000 0.0530 c RU . .
H9B H Uiso 0.72182 0.43750 0.03318 1.000 0.0530 c RU . .
H9C H Uiso 0.83144 0.47631 0.10917 1.000 0.0530 c RU . .
H10A H Uiso 0.72325 0.31675 0.16139 1.000 0.0460 c RU . .
H10B H Uiso 0.61269 0.26689 0.08455 1.000 0.0460 c RU . .
H10C H Uiso 0.58680 0.29520 0.17229 1.000 0.0460 c RU . .
H11A H Uiso 0.48193 0.42457 0.13257 1.000 0.0410 c RU . .
H11B H Uiso 0.51509 0.40012 0.04682 1.000 0.0410 c RU . .
H11C H Uiso 0.55561 0.53251 0.10337 1.000 0.0410 c RU . .
H13 H Uiso 0.89330 1.20105 0.35737 1.000 0.0320 c RU . .
H14 H Uiso 0.91329 1.09557 0.22759 1.000 0.0320 c RU . .
H16A H Uiso 0.50453 0.99708 0.37723 1.000 0.0420 c RU . .
H16B H Uiso 0.54457 1.09404 0.46292 1.000 0.0420 c RU . .
H16C H Uiso 0.61896 1.00929 0.44198 1.000 0.0420 c RU . .
H17A H Uiso 0.64845 1.26743 0.33299 1.000 0.0480 c RU . .
H17B H Uiso 0.55268 1.24409 0.38857 1.000 0.0480 c RU . .
H17C H Uiso 0.52743 1.15086 0.30295 1.000 0.0480 c RU . .
H18A H Uiso 0.81305 1.18899 0.47677 1.000 0.0490 c RU . .
H18B H Uiso 0.72818 1.26174 0.50108 1.000 0.0490 c RU . .
H18C H Uiso 0.81244 1.29323 0.43991 1.000 0.0490 c RU . .
H20A H Uiso 0.82356 1.03133 0.08703 1.000 0.0350 c RU . .
H20B H Uiso 0.79591 0.89918 0.03442 1.000 0.0350 c RU . .
H20C H Uiso 0.88699 0.95244 0.12071 1.000 0.0350 c RU . .
H21A H Uiso 0.76859 0.79251 0.16948 1.000 0.0440 c RU . .
H21B H Uiso 0.68167 0.73138 0.08180 1.000 0.0440 c RU . .
H21C H Uiso 0.62391 0.75618 0.15796 1.000 0.0440 c RU . .
H22A H Uiso 0.51929 0.86778 0.09519 1.000 0.0490 c RU . .
H22B H Uiso 0.57961 0.85185 0.01949 1.000 0.0490 c RU . .
H22C H Uiso 0.59832 0.98106 0.07310 1.000 0.0490 c RU . .
H23A H Uiso 0.46900 0.40718 0.30755 0.921(1) 0.0280 c RUP A 1
H23B H Uiso 0.41185 0.32259 0.21767 0.921(1) 0.0280 c RUP A 1
H23C H Uiso 0.34947 0.29094 0.28836 0.921(1) 0.0280 c RUP A 1
H23D H Uiso 0.11233 0.58125 0.25464 0.079(1) 0.0310 c RUP A 2
H23E H Uiso 0.19100 0.62559 0.34444 0.079(1) 0.0310 c RUP A 2
H23F H Uiso 0.07912 0.50144 0.31265 0.079(1) 0.0310 c RUP A 2
H25A H Uiso 0.08494 0.50999 0.30241 0.921(1) 0.0300 c RUP A 1
H25B H Uiso 0.20805 0.62289 0.34261 0.921(1) 0.0300 c RUP A 1
H25C H Uiso 0.12930 0.56092 0.39767 0.921(1) 0.0300 c RUP A 1
H25D H Uiso 0.47279 0.43942 0.34870 0.079(1) 0.0310 c RUP A 2
H25E H Uiso 0.37722 0.31466 0.29146 0.079(1) 0.0310 c RUP A 2
H25F H Uiso 0.40634 0.33873 0.38623 0.079(1) 0.0310 c RUP A 2
H26A H Uiso 0.38784 0.60448 0.41704 0.921(1) 0.0330 c RUP A 1
H26B H Uiso 0.38726 0.47826 0.42025 0.921(1) 0.0330 c RUP A 1
H26C H Uiso 0.30678 0.53688 0.46877 0.921(1) 0.0330 c RUP A 1
H26D H Uiso 0.38351 0.50941 0.46854 0.079(1) 0.0310 c RUP A 2
H26E H Uiso 0.25966 0.53093 0.44544 0.079(1) 0.0310 c RUP A 2
H26F H Uiso 0.37865 0.59754 0.41741 0.079(1) 0.0310 c RUP A 2
H27A H Uiso 0.11898 0.36518 0.40507 0.921(1) 0.0330 c RUP A 1
H27B H Uiso 0.19502 0.29895 0.35772 0.921(1) 0.0330 c RUP A 1
H27C H Uiso 0.07769 0.31028 0.30989 0.921(1) 0.0330 c RUP A 1
H27D H Uiso 0.20060 0.29750 0.40281 0.079(1) 0.0310 c RUP A 2
H27E H Uiso 0.14766 0.25763 0.30834 0.079(1) 0.0310 c RUP A 2
H27F H Uiso 0.11499 0.35678 0.36631 0.079(1) 0.0310 c RUP A 2
H29A H Uiso 0.14732 0.33447 0.03441 0.921(1) 0.0340 c RUP A 1
H29B H Uiso 0.28548 0.36400 0.07767 0.921(1) 0.0340 c RUP A 1
H29C H Uiso 0.22951 0.46513 0.09029 0.921(1) 0.0340 c RUP A 1
H29D H Uiso 0.14200 0.34452 0.04083 0.079(1) 0.0310 c RUP A 2
H29E H Uiso 0.28119 0.41289 0.08897 0.079(1) 0.0310 c RUP A 2
H29F H Uiso 0.18618 0.47852 0.09535 0.079(1) 0.0310 c RUP A 2
H30A H Uiso 0.05718 0.44811 0.16455 0.921(1) 0.0330 c RUP A 1
H30B H Uiso 0.01134 0.33869 0.19885 0.921(1) 0.0330 c RUP A 1
H30C H Uiso -0.01205 0.31767 0.10438 0.921(1) 0.0330 c RUP A 1
H30D H Uiso -0.02024 0.26905 0.10424 0.079(1) 0.0310 c RUP A 2
H30E H Uiso 0.00725 0.40318 0.15250 0.079(1) 0.0310 c RUP A 2
H30F H Uiso -0.00075 0.30790 0.19945 0.079(1) 0.0310 c RUP A 2
H31A H Uiso 0.11739 0.19576 0.18897 0.921(1) 0.0350 c RUP A 1
H31B H Uiso 0.21696 0.20199 0.13564 0.921(1) 0.0350 c RUP A 1
H31C H Uiso 0.07741 0.17086 0.09455 0.921(1) 0.0350 c RUP A 1
H31D H Uiso 0.15050 0.20459 0.18805 0.079(1) 0.0310 c RUP A 2
H31E H Uiso 0.27195 0.25927 0.15828 0.079(1) 0.0310 c RUP A 2
H31F H Uiso 0.14326 0.19271 0.09529 0.079(1) 0.0310 c RUP A 2
H32A H Uiso 0.03148 0.67926 0.13608 0.921(1) 0.0330 c RUP A 1
H32B H Uiso 0.08912 0.64838 0.21098 0.921(1) 0.0330 c RUP A 1
H32C H Uiso 0.13555 0.62472 0.12984 0.921(1) 0.0330 c RUP A 1
H32D H Uiso 0.43691 1.04766 0.19124 0.079(1) 0.0390 c RUP A 2
H32E H Uiso 0.35806 1.10029 0.24529 0.079(1) 0.0390 c RUP A 2
H32F H Uiso 0.31094 1.05194 0.15013 0.079(1) 0.0390 c RUP A 2
H34A H Uiso 0.10917 0.93200 0.03837 0.921(1) 0.0280 c RUP A 1
H34B H Uiso 0.10313 0.97387 0.13010 0.921(1) 0.0280 c RUP A 1
H34C H Uiso 0.04011 0.83744 0.07962 0.921(1) 0.0280 c RUP A 1
H34D H Uiso 0.03210 0.81011 0.01858 0.079(1) 0.0390 c RUP A 2
H34E H Uiso 0.10600 0.93199 0.08754 0.079(1) 0.0390 c RUP A 2
H34F H Uiso 0.00688 0.82667 0.10654 0.079(1) 0.0390 c RUP A 2
H35A H Uiso 0.25171 0.83231 -0.00152 0.921(1) 0.0300 c RUP A 1
H35B H Uiso 0.16773 0.72900 0.02747 0.921(1) 0.0300 c RUP A 1
H35C H Uiso 0.31272 0.78175 0.06046 0.921(1) 0.0300 c RUP A 1
H35D H Uiso 0.05585 0.65577 0.12626 0.079(1) 0.0390 c RUP A 2
H35E H Uiso 0.17160 0.63357 0.09888 0.079(1) 0.0390 c RUP A 2
H35F H Uiso 0.06036 0.62652 0.03380 0.079(1) 0.0390 c RUP A 2
H36A H Uiso 0.33786 1.03437 0.08194 0.921(1) 0.0270 c RUP A 1
H36B H Uiso 0.41366 0.99953 0.14708 0.921(1) 0.0270 c RUP A 1
H36C H Uiso 0.32794 1.07047 0.17323 0.921(1) 0.0270 c RUP A 1
H36D H Uiso 0.31354 0.78166 0.04529 0.079(1) 0.0390 c RUP A 2
H36E H Uiso 0.28710 0.89727 0.04113 0.079(1) 0.0390 c RUP A 2
H36F H Uiso 0.19752 0.77086 -0.01746 0.079(1) 0.0390 c RUP A 2
H38A H Uiso 0.22202 1.08762 0.36019 0.921(1) 0.0350 c RUP A 1
H38B H Uiso 0.22259 1.07637 0.26823 0.921(1) 0.0350 c RUP A 1
H38C H Uiso 0.33408 1.06879 0.32517 0.921(1) 0.0350 c RUP A 1
H38D H Uiso 0.01913 0.80311 0.31107 0.079(1) 0.0390 c RUP A 2
H38E H Uiso 0.10936 0.73421 0.29298 0.079(1) 0.0390 c RUP A 2
H38F H Uiso 0.02786 0.75166 0.22099 0.079(1) 0.0390 c RUP A 2
H39A H Uiso 0.01966 0.93058 0.31856 0.921(1) 0.0360 c RUP A 1
H39B H Uiso -0.00208 0.80263 0.26138 0.921(1) 0.0360 c RUP A 1
H39C H Uiso 0.01903 0.91124 0.22573 0.921(1) 0.0360 c RUP A 1
H39D H Uiso 0.21467 0.95323 0.40880 0.079(1) 0.0390 c RUP A 2
H39E H Uiso 0.33086 1.01159 0.37530 0.079(1) 0.0390 c RUP A 2
H39F H Uiso 0.28894 0.87572 0.37168 0.079(1) 0.0390 c RUP A 2
H40A H Uiso 0.29724 0.89114 0.37756 0.921(1) 0.0320 c RUP A 1
H40B H Uiso 0.16301 0.79181 0.35274 0.921(1) 0.0320 c RUP A 1
H40C H Uiso 0.18782 0.92052 0.41005 0.921(1) 0.0320 c RUP A 1
H40D H Uiso 0.04364 0.96571 0.24573 0.079(1) 0.0390 c RUP A 2
H40E H Uiso 0.17875 1.06238 0.26589 0.079(1) 0.0390 c RUP A 2
H40F H Uiso 0.11453 1.03487 0.33677 0.079(1) 0.0390 c RUP A 2


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

# 10. MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 Si2 2.4293(6) . . yes
Si1 Si3 2.3896(6) . . yes
Si1 Si3B 2.426(6) . . yes
Si1 O1 1.6858(10) . . yes
Si1 O2 1.6952(10) . . yes
Si1 N1 1.6410(13) . . yes
Si2 Si4 2.3719(7) . . yes
Si2 Si4B 2.369(8) . . yes
Si2 O1 1.6979(10) . . yes
Si2 O2 1.6906(10) . . yes
Si2 N4 1.6458(13) . . yes
Si3 C23 1.8934(18) . . yes
Si3 C24 1.9218(16) . . yes
Si3 C28 1.942(2) . . yes
Si3B C23B 1.89(2) . . yes
Si3B C24B 1.926(17) . . yes
Si3B C28B 1.94(2) . . yes
Si4 C32 1.8849(17) . . yes
Si4 C33 1.9186(16) . . yes
Si4 C37 1.930(2) . . yes
Si4B C32B 1.877(19) . . yes
Si4B C33B 1.916(15) . . yes
Si4B C37B 1.92(2) . . yes
N1 C1 1.274(2) . . yes
N2 C1 1.3983(19) . . yes
N2 C2 1.390(2) . . yes
N2 C4 1.4892(19) . . yes
N3 C1 1.396(2) . . yes
N3 C3 1.390(2) . . yes
N3 C8 1.495(2) . . yes
N4 C12 1.285(2) . . yes
N5 C12 1.3948(18) . . yes
N5 C13 1.388(2) . . yes
N5 C15 1.490(2) . . yes
N6 C12 1.390(2) . . yes
N6 C14 1.388(2) . . yes
N6 C19 1.4926(18) . . yes
C2 C3 1.326(3) . . no
C4 C5 1.526(2) . . no
C4 C6 1.521(2) . . no
C4 C7 1.531(2) . . no
C8 C9 1.541(3) . . no
C8 C10 1.528(2) . . no
C8 C11 1.513(3) . . no
C13 C14 1.332(2) . . no
C15 C16 1.525(2) . . no
C15 C17 1.530(3) . . no
C15 C18 1.526(2) . . no
C19 C20 1.528(2) . . no
C19 C21 1.522(2) . . no
C19 C22 1.524(2) . . no
C24 C25 1.532(2) . . no
C24 C26 1.542(4) . . no
C24 C27 1.537(3) . . no
C24B C26B 1.55(3) . . no
C24B C27B 1.55(3) . . no
C24B C25B 1.54(2) . . no
C28 C29 1.538(3) . . no
C28 C30 1.539(3) . . no
C28 C31 1.537(3) . . no
C28B C29B 1.54(4) . . no
C28B C31B 1.54(3) . . no
C28B C30B 1.55(4) . . no
C33 C35 1.538(4) . . no
C33 C34 1.538(3) . . no
C33 C36 1.538(2) . . no
C33B C34B 1.56(3) . . no
C33B C35B 1.53(2) . . no
C33B C36B 1.56(5) . . no
C37 C40 1.536(3) . . no
C37 C38 1.529(3) . . no
C37 C39 1.539(3) . . no
C37B C38B 1.54(3) . . no
C37B C39B 1.54(3) . . no
C37B C40B 1.53(3) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C5 H5A 0.9800 . . no
C5 H5B 0.9800 . . no
C5 H5C 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
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
C11 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C11 H11C 0.9800 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . 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
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 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
C23 H23A 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23C 0.9800 . . no
C23B H23F 0.9800 . . no
C23B H23D 0.9800 . . no
C23B H23E 0.9800 . . no
C25 H25A 0.9800 . . no
C25 H25B 0.9800 . . no
C25 H25C 0.9800 . . no
C25B H25D 0.9800 . . no
C25B H25E 0.9800 . . no
C25B H25F 0.9800 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C26B H26D 0.9800 . . no
C26B H26F 0.9800 . . no
C26B H26E 0.9800 . . no
C27 H27B 0.9800 . . no
C27 H27A 0.9800 . . no
C27 H27C 0.9800 . . no
C27B H27E 0.9800 . . no
C27B H27F 0.9800 . . no
C27B H27D 0.9800 . . no
C29 H29C 0.9800 . . no
C29 H29A 0.9800 . . no
C29 H29B 0.9800 . . no
C29B H29E 0.9800 . . no
C29B H29F 0.9800 . . no
C29B H29D 0.9800 . . no
C30 H30C 0.9800 . . no
C30 H30A 0.9800 . . no
C30 H30B 0.9800 . . no
C30B H30D 0.9800 . . no
C30B H30E 0.9800 . . no
C30B H30F 0.9800 . . no
C31 H31A 0.9800 . . no
C31 H31C 0.9800 . . no
C31 H31B 0.9800 . . no
C31B H31E 0.9800 . . no
C31B H31D 0.9800 . . no
C31B H31F 0.9800 . . no
C32 H32A 0.9800 . . no
C32 H32C 0.9800 . . no
C32 H32B 0.9800 . . no
C32B H32E 0.9800 . . no
C32B H32D 0.9800 . . no
C32B H32F 0.9800 . . no
C34 H34A 0.9800 . . no
C34 H34B 0.9800 . . no
C34 H34C 0.9800 . . no
C34B H34E 0.9800 . . no
C34B H34F 0.9800 . . no
C34B H34D 0.9800 . . no
C35 H35C 0.9800 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C35B H35E 0.9800 . . no
C35B H35F 0.9800 . . no
C35B H35D 0.9800 . . no
C36 H36C 0.9800 . . no
C36 H36A 0.9800 . . no
C36 H36B 0.9800 . . no
C36B H36D 0.9700 . . no
C36B H36F 0.9800 . . no
C36B H36E 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38A 0.9800 . . no
C38 H38C 0.9800 . . no
C38B H38D 0.9800 . . no
C38B H38E 0.9800 . . no
C38B H38F 0.9800 . . no
C39 H39A 0.9800 . . no
C39 H39B 0.9800 . . no
C39 H39C 0.9800 . . no
C39B H39D 0.9800 . . no
C39B H39E 0.9800 . . no
C39B H39F 0.9700 . . no
C40 H40B 0.9800 . . no
C40 H40C 0.9800 . . no
C40 H40A 0.9800 . . no
C40B H40D 0.9800 . . no
C40B H40E 0.9800 . . no
C40B H40F 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 133.58(2) . . . yes
Si2 Si1 Si3B 115.34(15) . . . yes
Si2 Si1 N1 120.33(5) . . . yes
Si3 Si1 O1 119.62(4) . . . yes
Si3 Si1 O2 114.98(4) . . . yes
Si3 Si1 N1 106.06(5) . . . yes
Si3B Si1 O1 112.56(14) . . . yes
Si3B Si1 O2 98.17(14) . . . yes
Si3B Si1 N1 123.62(15) . . . yes
O1 Si1 O2 88.10(5) . . . yes
O1 Si1 N1 112.65(6) . . . yes
O2 Si1 N1 115.15(6) . . . yes
Si1 Si2 Si4 124.71(2) . . . yes
Si1 Si2 Si4B 142.8(2) . . . yes
Si1 Si2 N4 123.01(5) . . . yes
Si4 Si2 O1 108.40(4) . . . yes
Si4 Si2 O2 114.93(4) . . . yes
Si4 Si2 N4 112.15(5) . . . yes
Si4B Si2 O1 119.59(15) . . . yes
Si4B Si2 O2 126.30(16) . . . yes
Si4B Si2 N4 94.0(2) . . . yes
O1 Si2 O2 87.86(5) . . . yes
O1 Si2 N4 116.37(6) . . . yes
O2 Si2 N4 114.97(6) . . . yes
Si1 Si3 C23 103.52(6) . . . yes
Si1 Si3 C24 110.26(5) . . . yes
Si1 Si3 C28 116.17(6) . . . yes
C23 Si3 C24 105.25(7) . . . yes
C23 Si3 C28 107.32(9) . . . yes
C24 Si3 C28 113.21(9) . . . yes
Si1 Si3B C24B 110.3(6) . . . yes
Si1 Si3B C28B 111.4(7) . . . yes
C23B Si3B C24B 103.8(8) . . . yes
C23B Si3B C28B 106.8(10) . . . yes
C24B Si3B C28B 114.5(9) . . . yes
Si1 Si3B C23B 109.6(7) . . . yes
C33 Si4 C37 114.22(9) . . . yes
Si2 Si4 C32 105.93(6) . . . yes
Si2 Si4 C33 108.11(5) . . . yes
Si2 Si4 C37 115.25(7) . . . yes
C32 Si4 C33 106.57(7) . . . yes
C32 Si4 C37 106.07(9) . . . yes
Si2 Si4B C32B 108.0(7) . . . yes
Si2 Si4B C33B 108.0(6) . . . yes
Si2 Si4B C37B 112.2(8) . . . yes
C32B Si4B C33B 106.1(8) . . . yes
C32B Si4B C37B 108.7(10) . . . yes
C33B Si4B C37B 113.5(9) . . . yes
Si1 O1 Si2 91.77(4) . . . yes
Si1 O2 Si2 91.70(4) . . . yes
Si1 N1 C1 175.51(12) . . . yes
C1 N2 C2 109.33(12) . . . yes
C1 N2 C4 125.31(13) . . . yes
C2 N2 C4 125.16(13) . . . yes
C1 N3 C3 109.07(13) . . . yes
C1 N3 C8 131.83(13) . . . yes
C3 N3 C8 118.97(14) . . . yes
Si2 N4 C12 156.64(12) . . . yes
C12 N5 C13 109.15(13) . . . yes
C12 N5 C15 126.01(13) . . . yes
C13 N5 C15 122.66(13) . . . yes
C12 N6 C14 109.32(12) . . . yes
C12 N6 C19 126.54(13) . . . yes
C14 N6 C19 124.11(13) . . . yes
N1 C1 N2 126.76(13) . . . yes
N1 C1 N3 128.73(13) . . . yes
N2 C1 N3 104.51(13) . . . yes
N2 C2 C3 108.26(15) . . . yes
N3 C3 C2 108.80(16) . . . yes
N2 C4 C5 109.26(13) . . . yes
N2 C4 C6 109.46(11) . . . yes
N2 C4 C7 109.12(13) . . . yes
C5 C4 C6 111.20(14) . . . no
C5 C4 C7 109.20(12) . . . no
C6 C4 C7 108.58(13) . . . no
N3 C8 C9 108.26(14) . . . yes
N3 C8 C10 108.06(13) . . . yes
N3 C8 C11 112.78(13) . . . yes
C9 C8 C10 109.62(15) . . . no
C9 C8 C11 107.83(14) . . . no
C10 C8 C11 110.24(14) . . . no
N4 C12 N5 126.92(13) . . . yes
N4 C12 N6 128.23(13) . . . yes
N5 C12 N6 104.80(12) . . . yes
N5 C13 C14 108.39(15) . . . yes
N6 C14 C13 108.33(15) . . . yes
N5 C15 C16 111.66(13) . . . yes
N5 C15 C17 107.62(13) . . . yes
N5 C15 C18 108.75(14) . . . yes
C16 C15 C17 111.30(15) . . . no
C16 C15 C18 107.69(13) . . . no
C17 C15 C18 109.81(14) . . . no
N6 C19 C20 108.84(12) . . . yes
N6 C19 C21 109.14(12) . . . yes
N6 C19 C22 110.02(13) . . . yes
C20 C19 C21 109.28(14) . . . no
C20 C19 C22 107.99(13) . . . no
C21 C19 C22 111.53(15) . . . no
Si3 C24 C25 112.21(11) . . . yes
Si3 C24 C26 108.12(18) . . . yes
Si3 C24 C27 111.71(11) . . . yes
C25 C24 C26 107.58(19) . . . no
C25 C24 C27 108.91(14) . . . no
C26 C24 C27 108.15(18) . . . no
C25B C24B C27B 109.7(14) . . . no
C26B C24B C27B 106(2) . . . no
Si3B C24B C27B 111.2(13) . . . yes
Si3B C24B C25B 114.4(12) . . . yes
Si3B C24B C26B 106.6(16) . . . yes
C25B C24B C26B 108(2) . . . no
Si3 C28 C31 109.93(14) . . . yes
Si3 C28 C29 109.97(15) . . . yes
Si3 C28 C30 114.45(14) . . . yes
C29 C28 C31 108.05(17) . . . no
C30 C28 C31 106.75(17) . . . no
C29 C28 C30 107.45(18) . . . no
Si3B C28B C29B 112.1(18) . . . yes
Si3B C28B C30B 109.6(17) . . . yes
C30B C28B C31B 108(2) . . . no
Si3B C28B C31B 115.9(16) . . . yes
C29B C28B C30B 106(2) . . . no
C29B C28B C31B 106(2) . . . no
Si4 C33 C35 106.59(15) . . . yes
Si4 C33 C36 112.83(10) . . . yes
C34 C33 C35 108.04(17) . . . no
Si4 C33 C34 111.65(11) . . . yes
C34 C33 C36 108.86(14) . . . no
C35 C33 C36 108.71(18) . . . no
Si4B C33B C36B 109.7(18) . . . yes
Si4B C33B C34B 111.0(12) . . . yes
Si4B C33B C35B 114.6(11) . . . yes
C34B C33B C36B 105(2) . . . no
C35B C33B C36B 109(2) . . . no
C34B C33B C35B 108.1(16) . . . no
Si4 C37 C40 109.16(15) . . . yes
C38 C37 C40 108.53(16) . . . no
C39 C37 C40 107.05(17) . . . no
C38 C37 C39 108.22(18) . . . no
Si4 C37 C38 112.88(15) . . . yes
Si4 C37 C39 110.82(13) . . . yes
Si4B C37B C38B 112.6(15) . . . yes
Si4B C37B C39B 109.5(16) . . . yes
Si4B C37B C40B 111.2(15) . . . yes
C38B C37B C39B 105.0(18) . . . no
C38B C37B C40B 109.9(19) . . . no
C39B C37B C40B 108.4(18) . . . no
N2 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
N3 C3 H3 126.00 . . . no
C2 C3 H3 126.00 . . . no
C4 C5 H5A 109.00 . . . no
C4 C5 H5B 109.00 . . . no
C4 C5 H5C 109.00 . . . no
H5A C5 H5B 109.00 . . . no
H5A C5 H5C 109.00 . . . no
H5B C5 H5C 109.00 . . . no
C4 C6 H6A 109.00 . . . no
C4 C6 H6B 109.00 . . . no
C4 C6 H6C 109.00 . . . no
H6A C6 H6B 109.00 . . . no
H6A C6 H6C 109.00 . . . no
H6B C6 H6C 109.00 . . . no
C4 C7 H7A 109.00 . . . no
C4 C7 H7B 109.00 . . . no
C4 C7 H7C 109.00 . . . no
H7A C7 H7B 109.00 . . . no
H7A C7 H7C 109.00 . . . no
H7B C7 H7C 109.00 . . . no
C8 C9 H9A 109.00 . . . no
C8 C9 H9B 109.00 . . . no
C8 C9 H9C 109.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 109.00 . . . no
C8 C10 H10A 109.00 . . . no
C8 C10 H10B 109.00 . . . no
C8 C10 H10C 109.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 109.00 . . . no
H10B C10 H10C 109.00 . . . no
C8 C11 H11A 109.00 . . . no
C8 C11 H11B 109.00 . . . no
C8 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 109.00 . . . no
H11B C11 H11C 109.00 . . . no
N5 C13 H13 126.00 . . . no
C14 C13 H13 126.00 . . . no
N6 C14 H14 126.00 . . . no
C13 C14 H14 126.00 . . . no
C15 C16 H16A 109.00 . . . no
C15 C16 H16B 109.00 . . . no
C15 C16 H16C 109.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 109.00 . . . no
H16B C16 H16C 109.00 . . . no
C15 C17 H17A 109.00 . . . no
C15 C17 H17B 109.00 . . . no
C15 C17 H17C 109.00 . . . no
H17A C17 H17B 109.00 . . . no
H17A C17 H17C 109.00 . . . no
H17B C17 H17C 109.00 . . . no
C15 C18 H18A 109.00 . . . no
C15 C18 H18B 109.00 . . . no
C15 C18 H18C 109.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 109.00 . . . no
C19 C20 H20A 109.00 . . . no
C19 C20 H20B 109.00 . . . no
C19 C20 H20C 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 109.00 . . . no
C19 C21 H21A 109.00 . . . no
C19 C21 H21B 109.00 . . . no
C19 C21 H21C 109.00 . . . no
H21A C21 H21B 109.00 . . . no
H21A C21 H21C 109.00 . . . no
H21B C21 H21C 109.00 . . . no
C19 C22 H22A 109.00 . . . no
C19 C22 H22B 109.00 . . . no
C19 C22 H22C 109.00 . . . no
H22A C22 H22B 109.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . no
Si3 C23 H23A 109.00 . . . no
Si3 C23 H23B 109.00 . . . no
Si3 C23 H23C 109.00 . . . no
H23A C23 H23B 109.00 . . . no
H23A C23 H23C 109.00 . . . no
H23B C23 H23C 109.00 . . . no
Si3B C23B H23D 110.00 . . . no
Si3B C23B H23E 109.00 . . . no
Si3B C23B H23F 109.00 . . . no
H23D C23B H23E 109.00 . . . no
H23D C23B H23F 109.00 . . . no
H23E C23B H23F 109.00 . . . no
H25B C25 H25C 109.00 . . . no
C24 C25 H25C 109.00 . . . no
C24 C25 H25A 109.00 . . . no
C24 C25 H25B 109.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 109.00 . . . no
C24B C25B H25E 110.00 . . . no
C24B C25B H25D 110.00 . . . no
H25D C25B H25F 109.00 . . . no
C24B C25B H25F 109.00 . . . no
H25D C25B H25E 109.00 . . . no
H25E C25B H25F 109.00 . . . no
C24 C26 H26A 109.00 . . . no
H26B C26 H26C 109.00 . . . no
C24 C26 H26C 109.00 . . . no
H26A C26 H26B 110.00 . . . no
C24 C26 H26B 109.00 . . . no
H26A C26 H26C 109.00 . . . no
C24B C26B H26E 110.00 . . . no
C24B C26B H26F 109.00 . . . no
C24B C26B H26D 109.00 . . . no
H26D C26B H26E 110.00 . . . no
H26D C26B H26F 109.00 . . . no
H26E C26B H26F 109.00 . . . no
C24 C27 H27A 109.00 . . . no
C24 C27 H27B 109.00 . . . no
C24 C27 H27C 109.00 . . . no
H27A C27 H27C 109.00 . . . no
H27B C27 H27C 109.00 . . . no
H27A C27 H27B 109.00 . . . no
C24B C27B H27F 109.00 . . . no
H27D C27B H27E 109.00 . . . no
H27E C27B H27F 109.00 . . . no
C24B C27B H27E 110.00 . . . no
H27D C27B H27F 109.00 . . . no
C24B C27B H27D 109.00 . . . no
H29A C29 H29C 109.00 . . . no
C28 C29 H29A 110.00 . . . no
C28 C29 H29B 109.00 . . . no
C28 C29 H29C 109.00 . . . no
H29A C29 H29B 109.00 . . . no
H29B C29 H29C 109.00 . . . no
C28B C29B H29F 109.00 . . . no
H29D C29B H29E 109.00 . . . no
H29D C29B H29F 110.00 . . . no
H29E C29B H29F 109.00 . . . no
C28B C29B H29E 109.00 . . . no
C28B C29B H29D 110.00 . . . no
H30B C30 H30C 109.00 . . . no
H30A C30 H30C 109.00 . . . no
C28 C30 H30A 109.00 . . . no
C28 C30 H30B 109.00 . . . no
C28 C30 H30C 109.00 . . . no
H30A C30 H30B 109.00 . . . no
C28B C30B H30D 110.00 . . . no
C28B C30B H30E 110.00 . . . no
H30D C30B H30F 109.00 . . . no
C28B C30B H30F 110.00 . . . no
H30D C30B H30E 109.00 . . . no
H30E C30B H30F 110.00 . . . no
C28 C31 H31A 109.00 . . . no
H31B C31 H31C 109.00 . . . no
C28 C31 H31B 109.00 . . . no
C28 C31 H31C 109.00 . . . no
H31A C31 H31B 109.00 . . . no
H31A C31 H31C 109.00 . . . no
C28B C31B H31F 110.00 . . . no
H31D C31B H31E 109.00 . . . no
C28B C31B H31E 109.00 . . . no
C28B C31B H31D 110.00 . . . no
H31E C31B H31F 109.00 . . . no
H31D C31B H31F 110.00 . . . no
Si4 C32 H32B 109.00 . . . no
Si4 C32 H32A 109.00 . . . no
H32B C32 H32C 109.00 . . . no
H32A C32 H32C 109.00 . . . no
Si4 C32 H32C 109.00 . . . no
H32A C32 H32B 109.00 . . . no
Si4B C32B H32E 109.00 . . . no
Si4B C32B H32F 109.00 . . . no
H32D C32B H32E 109.00 . . . no
H32D C32B H32F 109.00 . . . no
Si4B C32B H32D 110.00 . . . no
H32E C32B H32F 109.00 . . . no
C33 C34 H34A 109.00 . . . no
C33 C34 H34C 109.00 . . . no
H34A C34 H34B 109.00 . . . no
C33 C34 H34B 109.00 . . . no
H34A C34 H34C 109.00 . . . no
H34B C34 H34C 109.00 . . . no
C33B C34B H34F 110.00 . . . no
H34D C34B H34E 109.00 . . . no
H34D C34B H34F 110.00 . . . no
H34E C34B H34F 109.00 . . . no
C33B C34B H34E 109.00 . . . no
C33B C34B H34D 110.00 . . . no
H35B C35 H35C 109.00 . . . no
H35A C35 H35C 110.00 . . . no
C33 C35 H35A 109.00 . . . no
C33 C35 H35B 109.00 . . . no
C33 C35 H35C 109.00 . . . no
H35A C35 H35B 109.00 . . . no
C33B C35B H35D 109.00 . . . no
C33B C35B H35F 109.00 . . . no
H35D C35B H35E 109.00 . . . no
H35D C35B H35F 109.00 . . . no
H35E C35B H35F 109.00 . . . no
C33B C35B H35E 109.00 . . . no
H36B C36 H36C 109.00 . . . no
C33 C36 H36B 109.00 . . . no
H36A C36 H36C 109.00 . . . no
C33 C36 H36A 109.00 . . . no
C33 C36 H36C 109.00 . . . no
H36A C36 H36B 109.00 . . . no
C33B C36B H36F 109.00 . . . no
C33B C36B H36D 109.00 . . . no
C33B C36B H36E 109.00 . . . no
H36D C36B H36E 110.00 . . . no
H36D C36B H36F 110.00 . . . no
H36E C36B H36F 109.00 . . . no
C37 C38 H38A 109.00 . . . no
C37 C38 H38B 109.00 . . . no
C37 C38 H38C 109.00 . . . no
H38B C38 H38C 109.00 . . . no
H38A C38 H38B 109.00 . . . no
H38A C38 H38C 109.00 . . . no
C37B C38B H38E 110.00 . . . no
H38D C38B H38F 109.00 . . . no
C37B C38B H38F 109.00 . . . no
H38D C38B H38E 110.00 . . . no
C37B C38B H38D 109.00 . . . no
H38E C38B H38F 109.00 . . . no
C37 C39 H39A 109.00 . . . no
C37 C39 H39C 109.00 . . . no
H39A C39 H39B 109.00 . . . no
C37 C39 H39B 109.00 . . . no
H39B C39 H39C 109.00 . . . no
H39A C39 H39C 109.00 . . . no
C37B C39B H39E 109.00 . . . no
C37B C39B H39F 110.00 . . . no
H39D C39B H39F 110.00 . . . no
H39E C39B H39F 110.00 . . . no
H39D C39B H39E 109.00 . . . no
C37B C39B H39D 109.00 . . . no
C37 C40 H40A 109.00 . . . no
C37 C40 H40B 109.00 . . . no
C37 C40 H40C 109.00 . . . no
H40A C40 H40B 109.00 . . . no
H40A C40 H40C 109.00 . . . no
H40B C40 H40C 109.00 . . . no
C37B C40B H40D 110.00 . . . no
C37B C40B H40E 109.00 . . . no
C37B C40B H40F 110.00 . . . no
H40D C40B H40E 109.00 . . . no
H40D C40B H40F 109.00 . . . no
H40E C40B H40F 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 Si4 -9.66(4) . . . . no
Si3 Si1 Si2 O1 -90.11(6) . . . . no
Si3 Si1 Si2 O2 81.68(6) . . . . no
Si3 Si1 Si2 N4 174.79(5) . . . . no
O1 Si1 Si2 Si4 80.45(5) . . . . no
O1 Si1 Si2 O2 171.79(7) . . . . no
O1 Si1 Si2 N4 -95.09(7) . . . . no
O2 Si1 Si2 Si4 -91.34(5) . . . . no
O2 Si1 Si2 O1 -171.79(7) . . . . no
O2 Si1 Si2 N4 93.12(7) . . . . no
N1 Si1 Si2 Si4 172.72(5) . . . . no
N1 Si1 Si2 O1 92.27(7) . . . . no
N1 Si1 Si2 O2 -95.94(7) . . . . no
N1 Si1 Si2 N4 -2.83(8) . . . . no
Si2 Si1 Si3 C23 -177.69(6) . . . . no
Si2 Si1 Si3 C24 -65.54(6) . . . . no
Si2 Si1 Si3 C28 64.97(9) . . . . no
O1 Si1 Si3 C23 128.83(7) . . . . no
O1 Si1 Si3 C24 -119.01(7) . . . . no
O1 Si1 Si3 C28 11.49(9) . . . . no
O2 Si1 Si3 C23 -128.29(7) . . . . no
O2 Si1 Si3 C24 -16.13(7) . . . . no
O2 Si1 Si3 C28 114.37(9) . . . . no
N1 Si1 Si3 C23 0.17(7) . . . . no
N1 Si1 Si3 C24 112.33(7) . . . . no
N1 Si1 Si3 C28 -117.17(9) . . . . no
Si3 Si1 O1 Si2 123.56(4) . . . . no
O2 Si1 O1 Si2 5.70(5) . . . . no
N1 Si1 O1 Si2 -110.84(6) . . . . no
Si3 Si1 O2 Si2 -127.74(4) . . . . no
O1 Si1 O2 Si2 -5.73(5) . . . . no
N1 Si1 O2 Si2 108.49(6) . . . . no
Si1 Si2 Si4 C32 -13.82(6) . . . . no
Si1 Si2 Si4 C33 -127.74(5) . . . . no
Si1 Si2 Si4 C37 103.11(8) . . . . no
O1 Si2 Si4 C32 32.30(7) . . . . no
O1 Si2 Si4 C33 -81.61(6) . . . . no
O1 Si2 Si4 C37 149.23(9) . . . . no
O2 Si2 Si4 C32 -64.08(7) . . . . no
O2 Si2 Si4 C33 -178.00(6) . . . . no
O2 Si2 Si4 C37 52.85(9) . . . . no
N4 Si2 Si4 C32 162.15(7) . . . . no
N4 Si2 Si4 C33 48.23(7) . . . . no
N4 Si2 Si4 C37 -80.92(9) . . . . no
Si4 Si2 O1 Si1 -121.32(4) . . . . no
O2 Si2 O1 Si1 -5.72(5) . . . . no
N4 Si2 O1 Si1 111.22(6) . . . . no
Si4 Si2 O2 Si1 115.01(4) . . . . no
O1 Si2 O2 Si1 5.69(5) . . . . no
N4 Si2 O2 Si1 -112.53(6) . . . . no
Si1 Si2 N4 C12 -12.2(3) . . . . no
Si4 Si2 N4 C12 171.8(3) . . . . no
O1 Si2 N4 C12 -62.7(3) . . . . no
O2 Si2 N4 C12 38.0(3) . . . . no
Si1 Si3 C24 C25 63.14(12) . . . . no
Si1 Si3 C24 C26 -55.34(17) . . . . no
Si1 Si3 C24 C27 -174.22(11) . . . . no
C23 Si3 C24 C25 174.18(11) . . . . no
C23 Si3 C24 C26 55.70(18) . . . . no
C23 Si3 C24 C27 -63.18(13) . . . . no
C28 Si3 C24 C25 -68.91(14) . . . . no
C28 Si3 C24 C26 172.61(17) . . . . no
C28 Si3 C24 C27 53.73(15) . . . . no
Si1 Si3 C28 C29 23.89(18) . . . . no
Si1 Si3 C28 C30 -97.15(14) . . . . no
Si1 Si3 C28 C31 142.74(12) . . . . no
C23 Si3 C28 C29 -91.33(16) . . . . no
C23 Si3 C28 C30 147.63(14) . . . . no
C23 Si3 C28 C31 27.52(17) . . . . no
C24 Si3 C28 C29 152.98(14) . . . . no
C24 Si3 C28 C30 31.94(17) . . . . no
C24 Si3 C28 C31 -88.17(16) . . . . no
Si2 Si4 C33 C34 179.61(10) . . . . no
Si2 Si4 C33 C35 61.84(17) . . . . no
Si2 Si4 C33 C36 -57.41(12) . . . . no
C32 Si4 C33 C34 66.12(13) . . . . no
C32 Si4 C33 C35 -51.65(18) . . . . no
C32 Si4 C33 C36 -170.90(11) . . . . no
C37 Si4 C33 C34 -50.66(15) . . . . no
C37 Si4 C33 C35 -168.43(17) . . . . no
C37 Si4 C33 C36 72.33(14) . . . . no
Si2 Si4 C37 C38 79.73(15) . . . . no
Si2 Si4 C37 C39 -158.70(12) . . . . no
Si2 Si4 C37 C40 -41.04(17) . . . . no
C32 Si4 C37 C38 -163.42(14) . . . . no
C32 Si4 C37 C39 -41.85(16) . . . . no
C32 Si4 C37 C40 75.81(16) . . . . no
C33 Si4 C37 C38 -46.35(18) . . . . no
C33 Si4 C37 C39 75.22(16) . . . . no
C33 Si4 C37 C40 -167.12(13) . . . . no
C2 N2 C1 N1 177.84(15) . . . . no
C4 N2 C1 N1 -7.1(2) . . . . no
C2 N2 C1 N3 -1.63(17) . . . . no
C4 N2 C1 N3 173.39(13) . . . . no
C2 N2 C4 C7 -0.7(2) . . . . no
C1 N2 C2 C3 1.12(19) . . . . no
C1 N2 C4 C5 65.72(18) . . . . no
C2 N2 C4 C5 -120.03(17) . . . . no
C4 N2 C2 C3 -173.91(15) . . . . no
C1 N2 C4 C7 -174.95(14) . . . . no
C1 N2 C4 C6 -56.26(19) . . . . no
C2 N2 C4 C6 117.99(17) . . . . no
C8 N3 C1 N1 6.4(3) . . . . no
C3 N3 C1 N1 -177.90(16) . . . . no
C8 N3 C1 N2 -174.16(15) . . . . no
C8 N3 C3 C2 175.42(15) . . . . no
C3 N3 C1 N2 1.55(17) . . . . no
C3 N3 C8 C11 -174.85(15) . . . . no
C1 N3 C3 C2 -0.9(2) . . . . no
C1 N3 C8 C9 119.74(18) . . . . no
C3 N3 C8 C9 -55.63(19) . . . . no
C1 N3 C8 C10 -121.61(18) . . . . no
C3 N3 C8 C10 63.02(19) . . . . no
C1 N3 C8 C11 0.5(2) . . . . no
Si2 N4 C12 N5 -97.1(3) . . . . no
Si2 N4 C12 N6 85.8(3) . . . . no
C13 N5 C15 C16 -143.42(15) . . . . no
C13 N5 C12 N4 -178.21(15) . . . . no
C15 N5 C12 N4 -14.8(2) . . . . no
C13 N5 C12 N6 -0.52(16) . . . . no
C15 N5 C12 N6 162.93(13) . . . . no
C13 N5 C15 C18 -24.7(2) . . . . no
C12 N5 C13 C14 -0.34(19) . . . . no
C12 N5 C15 C16 55.22(19) . . . . no
C12 N5 C15 C18 173.91(14) . . . . no
C15 N5 C13 C14 -164.45(14) . . . . no
C13 N5 C15 C17 94.16(17) . . . . no
C12 N5 C15 C17 -67.19(19) . . . . no
C19 N6 C12 N4 -3.4(2) . . . . no
C14 N6 C12 N4 178.81(16) . . . . no
C19 N6 C12 N5 178.99(13) . . . . no
C12 N6 C19 C21 -71.06(19) . . . . no
C19 N6 C14 C13 -179.30(14) . . . . no
C14 N6 C12 N5 1.16(16) . . . . no
C14 N6 C19 C22 -130.86(16) . . . . no
C12 N6 C14 C13 -1.41(19) . . . . no
C12 N6 C19 C20 169.76(14) . . . . no
C14 N6 C19 C20 -12.7(2) . . . . no
C14 N6 C19 C21 106.47(17) . . . . no
C12 N6 C19 C22 51.6(2) . . . . no
N2 C2 C3 N3 -0.1(2) . . . . no
N5 C13 C14 N6 1.06(19) . . . . 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)
#
C5 H5A N1 0.9800 2.5900 3.213(2) 121.00 . yes
C6 H6C N1 0.9800 2.5600 3.162(2) 119.00 . yes
C16 H16A N4 0.9800 2.4700 3.085(2) 121.00 . yes
C21 H21C O1 0.9800 2.5100 3.449(2) 160.00 . yes
C22 H22A N4 0.9800 2.4800 3.092(2) 120.00 . yes
C36 H36B N4 0.9800 2.5900 3.449(2) 146.00 . 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'
####################################################################### 
# 
# 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 2059205'
loop_
_audit_author_name
_audit_author_address
'Philipp Frisch'
;TUM
Germany
;
_audit_update_record             
;
2021-01-27 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H51 N3 Si2'
# 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            'C34 H51 N3 Si2'
_chemical_formula_iupac          ?
_chemical_formula_weight         557.96
_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  '-P 2yn'
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_Int_Tables_number      14

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 1/2-x,1/2+y,1/2-z
3 -x,-y,-z
4 1/2+x,1/2-y,1/2+z

_cell_length_a                   10.1287(11)
_cell_length_b                   19.437(2)
_cell_length_c                   16.5735(18)
_cell_angle_alpha                90
_cell_angle_beta                 95.309(4)
_cell_angle_gamma                90
_cell_volume                     3248.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.2671
_cell_measurement_theta_max      25.6621
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colorless'

_exptl_crystal_size_max          0.285
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.098
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1216
_exptl_absorpt_coefficient_mu    0.136
_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  0.7141
_exptl_absorpt_correction_T_max  0.7453

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             C. Jandl
scanspeed                           20 s per frame
dx                                  40 mm
3101 frames measured in 19 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            144772
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.27
_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             5953
# number of observed reflections (> n sig(I))
_reflns_number_gt                5470
_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)+(0.0446P)²+2.1762P] 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         5953
_refine_ls_number_parameters     365
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1026
_refine_ls_wR_factor_gt          0.1000
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.044

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

# 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 0.57551(4) 0.68665(2) 0.73572(3) 1.000 0.0124(1) d . . .
Si2 Si Uani 0.47557(4) 0.68370(2) 0.60132(3) 1.000 0.0129(1) d . . .
N1 N Uani 0.73850(13) 0.68402(7) 0.73164(8) 1.000 0.0153(4) d . . .
N2 N Uani 0.94336(13) 0.63247(7) 0.78445(8) 1.000 0.0154(4) d . . .
N3 N Uani 0.93820(13) 0.74551(7) 0.77585(8) 1.000 0.0150(4) d . . .
C1 C Uani 0.85959(16) 0.68718(8) 0.76225(9) 1.000 0.0133(4) d . . .
C2 C Uani 1.06848(16) 0.65732(9) 0.81068(10) 1.000 0.0193(5) d . . .
C3 C Uani 1.06596(16) 0.72570(9) 0.80507(10) 1.000 0.0189(5) d . . .
C4 C Uani 0.90674(16) 0.55868(8) 0.77605(10) 1.000 0.0171(5) d . . .
C5 C Uani 0.86383(18) 0.54328(9) 0.68697(11) 1.000 0.0224(5) d . . .
C6 C Uani 0.79703(19) 0.54336(9) 0.83074(12) 1.000 0.0263(6) d . . .
C7 C Uani 1.02684(18) 0.51410(9) 0.80329(11) 1.000 0.0235(5) d . . .
C8 C Uani 0.89915(17) 0.81637(8) 0.74901(10) 1.000 0.0166(5) d . . .
C9 C Uani 0.87546(18) 0.81665(9) 0.65662(10) 1.000 0.0208(5) d . . .
C10 C Uani 0.77544(18) 0.83893(9) 0.78786(11) 1.000 0.0216(5) d . . .
C11 C Uani 1.01216(18) 0.86578(9) 0.77580(11) 1.000 0.0234(5) d . . .
C12 C Uani 0.61113(17) 0.67570(9) 0.53160(11) 1.000 0.0210(5) d . . .
C13 C Uani 0.37056(16) 0.60145(8) 0.58951(10) 1.000 0.0166(5) d . . .
C14 C Uani 0.46511(19) 0.54056(9) 0.60892(11) 1.000 0.0251(6) d . . .
C15 C Uani 0.26289(18) 0.59944(9) 0.64880(11) 1.000 0.0234(5) d . . .
C16 C Uani 0.30542(18) 0.59174(9) 0.50285(10) 1.000 0.0221(5) d . . .
C17 C Uani 0.38626(16) 0.76907(8) 0.57524(10) 1.000 0.0163(5) d . . .
C18 C Uani 0.26614(18) 0.77909(9) 0.62432(11) 1.000 0.0238(5) d . . .
C19 C Uani 0.33929(18) 0.77495(9) 0.48449(10) 1.000 0.0224(5) d . . .
C20 C Uani 0.48523(19) 0.82759(9) 0.59615(11) 1.000 0.0236(5) d . . .
C21 C Uani 0.49660(15) 0.72495(8) 0.82074(10) 1.000 0.0148(4) d . . .
C22 C Uani 0.48864(15) 0.65547(8) 0.82169(10) 1.000 0.0144(4) d . . .
C23 C Uani 0.46483(15) 0.78299(8) 0.87226(10) 1.000 0.0161(5) d . . .
C24 C Uani 0.48035(16) 0.77909(9) 0.95707(10) 1.000 0.0176(5) d . . .
C25 C Uani 0.45382(16) 0.83542(9) 1.00440(11) 1.000 0.0202(5) d . . .
C26 C Uani 0.41159(18) 0.89676(9) 0.96852(11) 1.000 0.0236(5) d . . .
C27 C Uani 0.3964(2) 0.90147(9) 0.88495(12) 1.000 0.0275(6) d . . .
C28 C Uani 0.42357(19) 0.84555(9) 0.83741(11) 1.000 0.0240(5) d . . .
C29 C Uani 0.43185(15) 0.60201(8) 0.87104(9) 1.000 0.0146(4) d . . .
C30 C Uani 0.45197(16) 0.53282(9) 0.85321(10) 1.000 0.0186(5) d . . .
C31 C Uani 0.39850(17) 0.48053(9) 0.89695(11) 1.000 0.0213(5) d . . .
C32 C Uani 0.32142(17) 0.49612(9) 0.95884(10) 1.000 0.0210(5) d . . .
C33 C Uani 0.29754(17) 0.56430(9) 0.97666(10) 1.000 0.0205(5) d . . .
C34 C Uani 0.35251(16) 0.61690(9) 0.93387(10) 1.000 0.0173(5) d . . .
H2 H Uiso 1.14314 0.63021 0.82943 1.000 0.0230 c RU . .
H3 H Uiso 1.13864 0.75573 0.81864 1.000 0.0230 c RU . .
H5A H Uiso 0.93714 0.55347 0.65419 1.000 0.0340 c RU . .
H5B H Uiso 0.78717 0.57189 0.66870 1.000 0.0340 c RU . .
H5C H Uiso 0.83970 0.49460 0.68094 1.000 0.0340 c RU . .
H6A H Uiso 0.72080 0.57328 0.81576 1.000 0.0390 c RU . .
H6B H Uiso 0.82997 0.55184 0.88734 1.000 0.0390 c RU . .
H6C H Uiso 0.76989 0.49513 0.82424 1.000 0.0390 c RU . .
H7A H Uiso 1.09971 0.52500 0.77044 1.000 0.0350 c RU . .
H7B H Uiso 1.00313 0.46543 0.79642 1.000 0.0350 c RU . .
H7C H Uiso 1.05474 0.52326 0.86048 1.000 0.0350 c RU . .
H9A H Uiso 0.95705 0.80306 0.63336 1.000 0.0310 c RU . .
H9B H Uiso 0.84961 0.86297 0.63789 1.000 0.0310 c RU . .
H9C H Uiso 0.80452 0.78411 0.63935 1.000 0.0310 c RU . .
H10A H Uiso 0.75381 0.88655 0.77236 1.000 0.0320 c RU . .
H10B H Uiso 0.79196 0.83584 0.84696 1.000 0.0320 c RU . .
H10C H Uiso 0.70107 0.80890 0.76925 1.000 0.0320 c RU . .
H11A H Uiso 1.09123 0.85314 0.74926 1.000 0.0350 c RU . .
H11B H Uiso 1.03193 0.86300 0.83472 1.000 0.0350 c RU . .
H11C H Uiso 0.98580 0.91287 0.76060 1.000 0.0350 c RU . .
H12A H Uiso 0.57186 0.66747 0.47616 1.000 0.0320 c RU . .
H12B H Uiso 0.66918 0.63713 0.54912 1.000 0.0320 c RU . .
H12C H Uiso 0.66299 0.71832 0.53320 1.000 0.0320 c RU . .
H14A H Uiso 0.53132 0.53914 0.56942 1.000 0.0380 c RU . .
H14B H Uiso 0.41440 0.49755 0.60619 1.000 0.0380 c RU . .
H14C H Uiso 0.50986 0.54617 0.66352 1.000 0.0380 c RU . .
H15A H Uiso 0.21545 0.55551 0.64324 1.000 0.0350 c RU . .
H15B H Uiso 0.20035 0.63733 0.63664 1.000 0.0350 c RU . .
H15C H Uiso 0.30412 0.60421 0.70439 1.000 0.0350 c RU . .
H16A H Uiso 0.37333 0.59439 0.46451 1.000 0.0330 c RU . .
H16B H Uiso 0.23934 0.62796 0.49048 1.000 0.0330 c RU . .
H16C H Uiso 0.26203 0.54666 0.49826 1.000 0.0330 c RU . .
H18A H Uiso 0.23247 0.82614 0.61673 1.000 0.0360 c RU . .
H18B H Uiso 0.29302 0.77119 0.68191 1.000 0.0360 c RU . .
H18C H Uiso 0.19636 0.74634 0.60563 1.000 0.0360 c RU . .
H19A H Uiso 0.41524 0.76930 0.45249 1.000 0.0340 c RU . .
H19B H Uiso 0.29916 0.82027 0.47352 1.000 0.0340 c RU . .
H19C H Uiso 0.27359 0.73903 0.46966 1.000 0.0340 c RU . .
H20A H Uiso 0.56016 0.82324 0.56308 1.000 0.0350 c RU . .
H20B H Uiso 0.51753 0.82497 0.65366 1.000 0.0350 c RU . .
H20C H Uiso 0.44122 0.87194 0.58505 1.000 0.0350 c RU . .
H24 H Uiso 0.50947 0.73727 0.98251 1.000 0.0210 c RU . .
H25 H Uiso 0.46474 0.83180 1.06180 1.000 0.0240 c RU . .
H26 H Uiso 0.39322 0.93528 1.00096 1.000 0.0280 c RU . .
H27 H Uiso 0.36701 0.94342 0.85991 1.000 0.0330 c RU . .
H28 H Uiso 0.41393 0.84991 0.78008 1.000 0.0290 c RU . .
H30 H Uiso 0.50351 0.52126 0.81010 1.000 0.0220 c RU . .
H31 H Uiso 0.41503 0.43384 0.88423 1.000 0.0260 c RU . .
H32 H Uiso 0.28503 0.46037 0.98899 1.000 0.0250 c RU . .
H33 H Uiso 0.24305 0.57525 1.01853 1.000 0.0250 c RU . .
H34 H Uiso 0.33619 0.66345 0.94731 1.000 0.0210 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 2.3606(7) . . yes
Si1 N1 1.6593(14) . . yes
Si1 C21 1.8404(17) . . yes
Si1 C22 1.8449(17) . . yes
Si2 C12 1.8810(18) . . yes
Si2 C13 1.9201(16) . . yes
Si2 C17 1.9199(16) . . yes
N1 C1 1.285(2) . . yes
N2 C1 1.389(2) . . yes
N2 C2 1.388(2) . . yes
N2 C4 1.485(2) . . yes
N3 C1 1.392(2) . . yes
N3 C3 1.393(2) . . yes
N3 C8 1.490(2) . . yes
C2 C3 1.332(2) . . no
C4 C5 1.530(2) . . no
C4 C6 1.527(3) . . no
C4 C7 1.527(2) . . no
C8 C9 1.528(2) . . no
C8 C10 1.525(2) . . no
C8 C11 1.528(2) . . no
C13 C14 1.538(2) . . no
C13 C15 1.535(2) . . no
C13 C16 1.536(2) . . no
C17 C18 1.537(2) . . no
C17 C19 1.539(2) . . no
C17 C20 1.534(2) . . no
C21 C22 1.353(2) . . no
C21 C23 1.468(2) . . no
C22 C29 1.472(2) . . no
C23 C24 1.402(2) . . no
C23 C28 1.394(2) . . no
C24 C25 1.388(2) . . no
C25 C26 1.382(2) . . no
C26 C27 1.382(3) . . no
C27 C28 1.385(3) . . no
C29 C30 1.396(2) . . no
C29 C34 1.403(2) . . no
C30 C31 1.387(2) . . no
C31 C32 1.379(2) . . no
C32 C33 1.384(2) . . no
C33 C34 1.390(2) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C5 H5A 0.9800 . . no
C5 H5B 0.9800 . . no
C5 H5C 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
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
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
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
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
C24 H24 0.9500 . . no
C25 H25 0.9500 . . no
C26 H26 0.9500 . . no
C27 H27 0.9500 . . no
C28 H28 0.9500 . . no
C30 H30 0.9500 . . no
C31 H31 0.9500 . . no
C32 H32 0.9500 . . no
C33 H33 0.9500 . . no
C34 H34 0.9500 . . no

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Si2 Si1 N1 107.59(5) . . . yes
Si2 Si1 C21 123.62(5) . . . yes
Si2 Si1 C22 121.82(5) . . . yes
N1 Si1 C21 123.22(7) . . . yes
N1 Si1 C22 124.66(7) . . . yes
C21 Si1 C22 43.08(7) . . . yes
Si1 Si2 C12 107.94(6) . . . yes
Si1 Si2 C13 107.55(5) . . . yes
Si1 Si2 C17 110.09(5) . . . yes
C12 Si2 C13 107.31(8) . . . yes
C12 Si2 C17 106.78(8) . . . yes
C13 Si2 C17 116.85(7) . . . yes
Si1 N1 C1 154.10(12) . . . yes
C1 N2 C2 109.53(13) . . . yes
C1 N2 C4 125.01(13) . . . yes
C2 N2 C4 125.34(13) . . . yes
C1 N3 C3 109.28(13) . . . yes
C1 N3 C8 124.94(13) . . . yes
C3 N3 C8 124.87(14) . . . yes
N1 C1 N2 127.28(15) . . . yes
N1 C1 N3 127.87(15) . . . yes
N2 C1 N3 104.75(13) . . . yes
N2 C2 C3 108.32(15) . . . yes
N3 C3 C2 108.13(15) . . . yes
N2 C4 C5 109.01(13) . . . yes
N2 C4 C6 108.78(13) . . . yes
N2 C4 C7 109.58(13) . . . yes
C5 C4 C6 112.17(14) . . . no
C5 C4 C7 108.77(14) . . . no
C6 C4 C7 108.50(14) . . . no
N3 C8 C9 108.38(13) . . . yes
N3 C8 C10 110.22(13) . . . yes
N3 C8 C11 108.86(13) . . . yes
C9 C8 C10 111.29(14) . . . no
C9 C8 C11 109.44(14) . . . no
C10 C8 C11 108.61(14) . . . no
Si2 C13 C14 106.93(11) . . . yes
Si2 C13 C15 112.07(11) . . . yes
Si2 C13 C16 112.56(11) . . . yes
C14 C13 C15 108.19(14) . . . no
C14 C13 C16 107.85(13) . . . no
C15 C13 C16 109.06(14) . . . no
Si2 C17 C18 111.71(11) . . . yes
Si2 C17 C19 112.38(11) . . . yes
Si2 C17 C20 107.79(11) . . . yes
C18 C17 C19 108.63(14) . . . no
C18 C17 C20 108.61(14) . . . no
C19 C17 C20 107.58(14) . . . no
Si1 C21 C22 68.64(10) . . . yes
Si1 C21 C23 152.88(12) . . . yes
C22 C21 C23 138.03(15) . . . no
Si1 C22 C21 68.28(10) . . . yes
Si1 C22 C29 154.14(12) . . . yes
C21 C22 C29 137.55(15) . . . no
C21 C23 C24 122.09(15) . . . no
C21 C23 C28 120.19(15) . . . no
C24 C23 C28 117.66(15) . . . no
C23 C24 C25 120.97(16) . . . no
C24 C25 C26 120.38(17) . . . no
C25 C26 C27 119.30(16) . . . no
C26 C27 C28 120.56(17) . . . no
C23 C28 C27 121.11(17) . . . no
C22 C29 C30 119.36(14) . . . no
C22 C29 C34 123.15(14) . . . no
C30 C29 C34 117.43(15) . . . no
C29 C30 C31 121.57(15) . . . no
C30 C31 C32 120.20(16) . . . no
C31 C32 C33 119.43(16) . . . no
C32 C33 C34 120.62(16) . . . no
C29 C34 C33 120.73(16) . . . no
N2 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
N3 C3 H3 126.00 . . . no
C2 C3 H3 126.00 . . . no
C4 C5 H5A 109.00 . . . no
C4 C5 H5B 109.00 . . . no
C4 C5 H5C 109.00 . . . no
H5A C5 H5B 109.00 . . . no
H5A C5 H5C 109.00 . . . no
H5B C5 H5C 109.00 . . . no
C4 C6 H6A 109.00 . . . no
C4 C6 H6B 109.00 . . . no
C4 C6 H6C 109.00 . . . no
H6A C6 H6B 109.00 . . . no
H6A C6 H6C 109.00 . . . no
H6B C6 H6C 109.00 . . . no
C4 C7 H7A 109.00 . . . no
C4 C7 H7B 109.00 . . . no
C4 C7 H7C 109.00 . . . no
H7A C7 H7B 109.00 . . . no
H7A C7 H7C 109.00 . . . no
H7B C7 H7C 109.00 . . . no
C8 C9 H9A 109.00 . . . no
C8 C9 H9B 109.00 . . . no
C8 C9 H9C 109.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 109.00 . . . no
C8 C10 H10A 109.00 . . . no
C8 C10 H10B 109.00 . . . no
C8 C10 H10C 109.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 109.00 . . . no
H10B C10 H10C 109.00 . . . no
C8 C11 H11A 109.00 . . . no
C8 C11 H11B 109.00 . . . no
C8 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 109.00 . . . no
H11B C11 H11C 109.00 . . . no
Si2 C12 H12A 109.00 . . . no
Si2 C12 H12B 109.00 . . . no
Si2 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 109.00 . . . no
C13 C14 H14A 109.00 . . . no
C13 C14 H14B 109.00 . . . no
C13 C14 H14C 109.00 . . . no
H14A C14 H14B 109.00 . . . no
H14A C14 H14C 109.00 . . . no
H14B C14 H14C 109.00 . . . no
C13 C15 H15A 109.00 . . . no
C13 C15 H15B 109.00 . . . no
C13 C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
C13 C16 H16A 109.00 . . . no
C13 C16 H16B 109.00 . . . no
C13 C16 H16C 109.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 109.00 . . . no
H16B C16 H16C 109.00 . . . no
C17 C18 H18A 109.00 . . . no
C17 C18 H18B 109.00 . . . no
C17 C18 H18C 109.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 109.00 . . . no
C17 C19 H19A 109.00 . . . no
C17 C19 H19B 109.00 . . . no
C17 C19 H19C 109.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 109.00 . . . no
C17 C20 H20A 109.00 . . . no
C17 C20 H20B 109.00 . . . no
C17 C20 H20C 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 109.00 . . . no
C23 C24 H24 120.00 . . . no
C25 C24 H24 120.00 . . . no
C24 C25 H25 120.00 . . . no
C26 C25 H25 120.00 . . . no
C25 C26 H26 120.00 . . . no
C27 C26 H26 120.00 . . . no
C26 C27 H27 120.00 . . . no
C28 C27 H27 120.00 . . . no
C23 C28 H28 119.00 . . . no
C27 C28 H28 119.00 . . . no
C29 C30 H30 119.00 . . . no
C31 C30 H30 119.00 . . . no
C30 C31 H31 120.00 . . . no
C32 C31 H31 120.00 . . . no
C31 C32 H32 120.00 . . . no
C33 C32 H32 120.00 . . . no
C32 C33 H33 120.00 . . . no
C34 C33 H33 120.00 . . . no
C29 C34 H34 120.00 . . . no
C33 C34 H34 120.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Si1 Si2 C12 2.24(8) . . . . no
N1 Si1 Si2 C13 117.73(7) . . . . no
N1 Si1 Si2 C17 -113.96(7) . . . . no
C21 Si1 Si2 C12 156.52(8) . . . . no
C21 Si1 Si2 C13 -87.99(8) . . . . no
C21 Si1 Si2 C17 40.32(8) . . . . no
C22 Si1 Si2 C12 -151.78(8) . . . . no
C22 Si1 Si2 C13 -36.29(8) . . . . no
C22 Si1 Si2 C17 92.03(8) . . . . no
Si2 Si1 N1 C1 172.1(3) . . . . no
C21 Si1 N1 C1 17.7(3) . . . . no
C22 Si1 N1 C1 -34.9(3) . . . . no
Si2 Si1 C21 C22 102.48(9) . . . . no
Si2 Si1 C21 C23 -86.5(3) . . . . no
N1 Si1 C21 C22 -107.16(11) . . . . no
N1 Si1 C21 C23 63.9(3) . . . . no
C22 Si1 C21 C23 171.0(3) . . . . no
Si2 Si1 C22 C21 -106.88(9) . . . . no
Si2 Si1 C22 C29 70.7(3) . . . . no
N1 Si1 C22 C21 103.64(11) . . . . no
N1 Si1 C22 C29 -78.8(3) . . . . no
C21 Si1 C22 C29 177.5(3) . . . . no
Si1 Si2 C13 C14 -58.92(11) . . . . no
Si1 Si2 C13 C15 59.47(12) . . . . no
Si1 Si2 C13 C16 -177.17(10) . . . . no
C12 Si2 C13 C14 56.99(13) . . . . no
C12 Si2 C13 C15 175.38(12) . . . . no
C12 Si2 C13 C16 -61.26(13) . . . . no
C17 Si2 C13 C14 176.76(11) . . . . no
C17 Si2 C13 C15 -64.85(14) . . . . no
C17 Si2 C13 C16 58.52(14) . . . . no
Si1 Si2 C17 C18 -67.20(12) . . . . no
Si1 Si2 C17 C19 170.40(10) . . . . no
Si1 Si2 C17 C20 52.03(12) . . . . no
C12 Si2 C17 C18 175.88(12) . . . . no
C12 Si2 C17 C19 53.48(13) . . . . no
C12 Si2 C17 C20 -64.89(13) . . . . no
C13 Si2 C17 C18 55.82(14) . . . . no
C13 Si2 C17 C19 -66.58(14) . . . . no
C13 Si2 C17 C20 175.06(11) . . . . no
Si1 N1 C1 N2 98.9(3) . . . . no
Si1 N1 C1 N3 -85.4(3) . . . . no
C2 N2 C1 N1 176.54(16) . . . . no
C2 N2 C1 N3 0.07(16) . . . . no
C4 N2 C1 N1 0.3(2) . . . . no
C4 N2 C1 N3 -176.13(13) . . . . no
C1 N2 C2 C3 -0.44(18) . . . . no
C4 N2 C2 C3 175.75(14) . . . . no
C1 N2 C4 C5 58.48(19) . . . . no
C1 N2 C4 C6 -64.12(19) . . . . no
C1 N2 C4 C7 177.41(14) . . . . no
C2 N2 C4 C5 -117.13(17) . . . . no
C2 N2 C4 C6 120.27(17) . . . . no
C2 N2 C4 C7 1.8(2) . . . . no
C3 N3 C1 N1 -176.13(16) . . . . no
C3 N3 C1 N2 0.31(16) . . . . no
C8 N3 C1 N1 -6.6(3) . . . . no
C8 N3 C1 N2 169.83(13) . . . . no
C1 N3 C3 C2 -0.59(18) . . . . no
C8 N3 C3 C2 -170.12(14) . . . . no
C1 N3 C8 C9 -61.23(19) . . . . no
C1 N3 C8 C10 60.79(19) . . . . no
C1 N3 C8 C11 179.82(14) . . . . no
C3 N3 C8 C9 106.70(17) . . . . no
C3 N3 C8 C10 -131.29(16) . . . . no
C3 N3 C8 C11 -12.3(2) . . . . no
N2 C2 C3 N3 0.62(19) . . . . no
Si1 C21 C22 C29 -178.4(2) . . . . no
C23 C21 C22 Si1 -173.9(2) . . . . no
C23 C21 C22 C29 7.7(4) . . . . no
Si1 C21 C23 C24 -131.7(2) . . . . no
Si1 C21 C23 C28 45.3(3) . . . . no
C22 C21 C23 C24 35.8(3) . . . . no
C22 C21 C23 C28 -147.2(2) . . . . no
Si1 C22 C29 C30 6.7(4) . . . . no
Si1 C22 C29 C34 -170.5(2) . . . . no
C21 C22 C29 C30 -176.74(19) . . . . no
C21 C22 C29 C34 6.1(3) . . . . no
C21 C23 C24 C25 177.84(15) . . . . no
C28 C23 C24 C25 0.8(2) . . . . no
C21 C23 C28 C27 -178.32(17) . . . . no
C24 C23 C28 C27 -1.2(3) . . . . no
C23 C24 C25 C26 -0.1(3) . . . . no
C24 C25 C26 C27 -0.2(3) . . . . no
C25 C26 C27 C28 -0.3(3) . . . . no
C26 C27 C28 C23 1.0(3) . . . . no
C22 C29 C30 C31 -178.80(15) . . . . no
C34 C29 C30 C31 -1.5(2) . . . . no
C22 C29 C34 C33 177.69(15) . . . . no
C30 C29 C34 C33 0.5(2) . . . . no
C29 C30 C31 C32 1.2(3) . . . . no
C30 C31 C32 C33 0.3(3) . . . . no
C31 C32 C33 C34 -1.2(3) . . . . no
C32 C33 C34 C29 0.9(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)
#
C5 H5B N1 0.9800 2.4900 3.133(2) 123.00 . yes
C6 H6A N1 0.9800 2.5800 3.216(2) 123.00 . yes
C9 H9C N1 0.9800 2.6000 3.230(2) 122.00 . yes
C10 H10C N1 0.9800 2.5400 3.164(2) 121.00 . 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
#;
# ?
#;

####################################################################### 
# 
# 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_2Z
_database_code_depnum_ccdc_archive 'CCDC 2059204'
loop_
_audit_author_name
_audit_author_address
'Philipp Frisch'
;TUM
Germany
;
_audit_update_record             
;
2021-01-27 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H82 N6 Si4'
# 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            'C40 H82 N6 Si4'
_chemical_formula_iupac          ?
_chemical_formula_weight         759.48
_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                   10.4102(19)
_cell_length_b                   12.363(2)
_cell_length_c                   21.101(4)
_cell_angle_alpha                81.153(7)
_cell_angle_beta                 76.718(7)
_cell_angle_gamma                65.519(7)
_cell_volume                     2400.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      2.2121
_cell_measurement_theta_max      30.7617
_cell_special_details            
;
;


_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear red'

_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.185
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.051
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    0.156
_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 2014/5, Bruker, 2014'
_exptl_absorpt_correction_T_min  0.6800
_exptl_absorpt_correction_T_max  0.7461

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Frisch
scanspeed                           20 s per frame
dx                                  42 mm
1493 frames measured in 6 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            55819
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.21
_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             8777
# number of observed reflections (> n sig(I))
_reflns_number_gt                7672
_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)+(0.0379P)²+1.3913P] 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         8777
_refine_ls_number_parameters     477
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0333
_refine_ls_wR_factor_ref         0.0861
_refine_ls_wR_factor_gt          0.0820
_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         0.615
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.047

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

# 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 0.78382(4) 0.34220(3) 0.20272(2) 1.000 0.0135(1) d . . .
Si2 Si Uani 0.64807(4) 0.37095(3) 0.30524(2) 1.000 0.0135(1) d . . .
Si3 Si Uani 0.80738(4) 0.18545(3) 0.14138(2) 1.000 0.0163(1) d . . .
Si4 Si Uani 0.74157(4) 0.25899(3) 0.39968(2) 1.000 0.0146(1) d . . .
N1 N Uani 0.76354(12) 0.45962(10) 0.14791(6) 1.000 0.0149(3) d . . .
N2 N Uani 0.68201(12) 0.65930(10) 0.10147(6) 1.000 0.0141(3) d . . .
N3 N Uani 0.90720(12) 0.57939(10) 0.11636(6) 1.000 0.0138(3) d . . .
N4 N Uani 0.56154(12) 0.51129(10) 0.32837(6) 1.000 0.0156(3) d . . .
N5 N Uani 0.47288(12) 0.72227(10) 0.32919(6) 1.000 0.0149(3) d . . .
N6 N Uani 0.31014(13) 0.64589(11) 0.33943(6) 1.000 0.0179(4) d . . .
C1 C Uani 0.78363(14) 0.55497(12) 0.12523(6) 1.000 0.0128(4) d . . .
C2 C Uani 0.74196(16) 0.74360(13) 0.08066(7) 1.000 0.0168(4) d . . .
C3 C Uani 0.87760(16) 0.69539(13) 0.08946(7) 1.000 0.0169(4) d . . .
C4 C Uani 0.53347(15) 0.67633(13) 0.09755(7) 1.000 0.0168(4) d . . .
C5 C Uani 0.44839(16) 0.66774(16) 0.16635(8) 1.000 0.0267(5) d . . .
C6 C Uani 0.54143(16) 0.58185(14) 0.05594(8) 1.000 0.0209(5) d . . .
C7 C Uani 0.46059(17) 0.79894(14) 0.06448(9) 1.000 0.0268(5) d . . .
C8 C Uani 1.05395(15) 0.49137(13) 0.12442(7) 1.000 0.0164(4) d . . .
C9 C Uani 1.10017(16) 0.39193(14) 0.07856(8) 1.000 0.0243(5) d . . .
C10 C Uani 1.15943(16) 0.55331(15) 0.10559(8) 1.000 0.0240(5) d . . .
C11 C Uani 1.05531(16) 0.44325(15) 0.19538(7) 1.000 0.0217(5) d . . .
C12 C Uani 0.84109(19) 0.24151(14) 0.05318(7) 1.000 0.0261(5) d . . .
C13 C Uani 0.63069(17) 0.16125(13) 0.15507(8) 1.000 0.0219(4) d . . .
C14 C Uani 0.57424(19) 0.13678(15) 0.22752(9) 1.000 0.0303(5) d . . .
C15 C Uani 0.6449(2) 0.05931(16) 0.11673(10) 1.000 0.0364(6) d . . .
C16 C Uani 0.51723(18) 0.27707(15) 0.13139(9) 1.000 0.0288(5) d . . .
C17 C Uani 0.97631(17) 0.04324(14) 0.15129(8) 1.000 0.0246(5) d . . .
C18 C Uani 0.9579(2) -0.02416(18) 0.21712(10) 1.000 0.0453(6) d . . .
C19 C Uani 1.0169(2) -0.04056(16) 0.09642(10) 1.000 0.0375(6) d . . .
C20 C Uani 1.10359(18) 0.07983(16) 0.14595(10) 1.000 0.0355(6) d . . .
C21 C Uani 0.45876(15) 0.61419(12) 0.33136(6) 1.000 0.0136(4) d . . .
C22 C Uani 0.33826(16) 0.81518(13) 0.33516(7) 1.000 0.0204(4) d . . .
C23 C Uani 0.24002(16) 0.76895(14) 0.34135(8) 1.000 0.0225(5) d . . .
C24 C Uani 0.61126(15) 0.73483(13) 0.32542(7) 1.000 0.0157(4) d . . .
C25 C Uani 0.71518(17) 0.68306(15) 0.26296(8) 1.000 0.0249(5) d . . .
C26 C Uani 0.58232(18) 0.86658(14) 0.32335(8) 1.000 0.0246(5) d . . .
C27 C Uani 0.67466(16) 0.67109(13) 0.38573(7) 1.000 0.0191(4) d . . .
C28 C Uani 0.23645(16) 0.56168(14) 0.34905(8) 1.000 0.0205(4) d . . .
C29 C Uani 0.27398(18) 0.47782(15) 0.40898(8) 1.000 0.0261(5) d . . .
C30 C Uani 0.28050(17) 0.49279(16) 0.28801(8) 1.000 0.0260(5) d . . .
C31 C Uani 0.07380(17) 0.63222(17) 0.36005(10) 1.000 0.0362(6) d . . .
C32 C Uani 0.63805(16) 0.36459(13) 0.46663(7) 1.000 0.0197(4) d . . .
C33 C Uani 0.69506(17) 0.12052(13) 0.42863(7) 1.000 0.0210(4) d . . .
C34 C Uani 0.5441(2) 0.14804(17) 0.41675(9) 1.000 0.0337(6) d . . .
C35 C Uani 0.69032(18) 0.09402(14) 0.50257(7) 1.000 0.0243(5) d . . .
C36 C Uani 0.8011(2) 0.00726(15) 0.39492(9) 1.000 0.0385(6) d . . .
C37 C Uani 0.94152(16) 0.23036(13) 0.39290(8) 1.000 0.0205(4) d . . .
C38 C Uani 0.99435(19) 0.17027(16) 0.45670(9) 1.000 0.0328(6) d . . .
C39 C Uani 1.04164(17) 0.15471(15) 0.33585(9) 1.000 0.0292(5) d . . .
C40 C Uani 0.95399(17) 0.35183(14) 0.38132(8) 1.000 0.0245(5) d . . .
H2 H Uiso 0.69412 0.82223 0.06314 1.000 0.0200 c RU . .
H3 H Uiso 0.94304 0.73365 0.07915 1.000 0.0200 c RU . .
H5A H Uiso 0.35167 0.67692 0.16359 1.000 0.0400 c RU . .
H5B H Uiso 0.44165 0.73089 0.19148 1.000 0.0400 c RU . .
H5C H Uiso 0.49739 0.58991 0.18803 1.000 0.0400 c RU . .
H6A H Uiso 0.44429 0.59509 0.05146 1.000 0.0310 c RU . .
H6B H Uiso 0.58625 0.50251 0.07707 1.000 0.0310 c RU . .
H6C H Uiso 0.59886 0.58746 0.01266 1.000 0.0310 c RU . .
H7A H Uiso 0.51675 0.80490 0.02091 1.000 0.0400 c RU . .
H7B H Uiso 0.45447 0.86047 0.09065 1.000 0.0400 c RU . .
H7C H Uiso 0.36372 0.81024 0.06063 1.000 0.0400 c RU . .
H9A H Uiso 1.10424 0.42548 0.03330 1.000 0.0370 c RU . .
H9B H Uiso 1.03063 0.35447 0.08887 1.000 0.0370 c RU . .
H9C H Uiso 1.19525 0.33215 0.08416 1.000 0.0370 c RU . .
H10A H Uiso 1.16194 0.58400 0.05984 1.000 0.0360 c RU . .
H10B H Uiso 1.25557 0.49605 0.11140 1.000 0.0360 c RU . .
H10C H Uiso 1.12817 0.61944 0.13349 1.000 0.0360 c RU . .
H11A H Uiso 0.98891 0.40283 0.20869 1.000 0.0330 c RU . .
H11B H Uiso 1.02532 0.50934 0.22316 1.000 0.0330 c RU . .
H11C H Uiso 1.15257 0.38666 0.19988 1.000 0.0330 c RU . .
H12A H Uiso 0.93942 0.23786 0.04110 1.000 0.0390 c RU . .
H12B H Uiso 0.77305 0.32407 0.04744 1.000 0.0390 c RU . .
H12C H Uiso 0.82826 0.19166 0.02527 1.000 0.0390 c RU . .
H14A H Uiso 0.48248 0.12918 0.23201 1.000 0.0450 c RU . .
H14B H Uiso 0.56031 0.20288 0.25229 1.000 0.0450 c RU . .
H14C H Uiso 0.64397 0.06269 0.24442 1.000 0.0450 c RU . .
H15A H Uiso 0.68892 0.06986 0.07115 1.000 0.0550 c RU . .
H15B H Uiso 0.54953 0.06023 0.11860 1.000 0.0550 c RU . .
H15C H Uiso 0.70536 -0.01707 0.13603 1.000 0.0550 c RU . .
H16A H Uiso 0.54706 0.29343 0.08465 1.000 0.0430 c RU . .
H16B H Uiso 0.50696 0.34289 0.15542 1.000 0.0430 c RU . .
H16C H Uiso 0.42503 0.26901 0.13896 1.000 0.0430 c RU . .
H18A H Uiso 0.88411 -0.05520 0.21950 1.000 0.0680 c RU . .
H18B H Uiso 0.92858 0.02980 0.25204 1.000 0.0680 c RU . .
H18C H Uiso 1.04914 -0.09049 0.22220 1.000 0.0680 c RU . .
H19A H Uiso 1.03718 0.00046 0.05415 1.000 0.0560 c RU . .
H19B H Uiso 0.93689 -0.06335 0.09707 1.000 0.0560 c RU . .
H19C H Uiso 1.10227 -0.11210 0.10312 1.000 0.0560 c RU . .
H20A H Uiso 1.12090 0.11889 0.10268 1.000 0.0530 c RU . .
H20B H Uiso 1.18978 0.00878 0.15230 1.000 0.0530 c RU . .
H20C H Uiso 1.08084 0.13502 0.17950 1.000 0.0530 c RU . .
H22 H Uiso 0.31923 0.89732 0.33490 1.000 0.0240 c RU . .
H23 H Uiso 0.13918 0.81287 0.34624 1.000 0.0270 c RU . .
H25A H Uiso 0.67365 0.72733 0.22488 1.000 0.0370 c RU . .
H25B H Uiso 0.73180 0.59904 0.26288 1.000 0.0370 c RU . .
H25C H Uiso 0.80656 0.68971 0.26117 1.000 0.0370 c RU . .
H26A H Uiso 0.67301 0.87547 0.31984 1.000 0.0370 c RU . .
H26B H Uiso 0.51706 0.90055 0.36338 1.000 0.0370 c RU . .
H26C H Uiso 0.53829 0.90842 0.28549 1.000 0.0370 c RU . .
H27A H Uiso 0.69455 0.58614 0.38695 1.000 0.0290 c RU . .
H27B H Uiso 0.60606 0.70526 0.42499 1.000 0.0290 c RU . .
H27C H Uiso 0.76413 0.68088 0.38404 1.000 0.0290 c RU . .
H29A H Uiso 0.22568 0.42269 0.41531 1.000 0.0390 c RU . .
H29B H Uiso 0.24231 0.52421 0.44745 1.000 0.0390 c RU . .
H29C H Uiso 0.37814 0.43254 0.40276 1.000 0.0390 c RU . .
H30A H Uiso 0.25018 0.54862 0.25076 1.000 0.0390 c RU . .
H30B H Uiso 0.23449 0.43590 0.29509 1.000 0.0390 c RU . .
H30C H Uiso 0.38508 0.44970 0.27904 1.000 0.0390 c RU . .
H31A H Uiso 0.04807 0.68668 0.32177 1.000 0.0540 c RU . .
H31B H Uiso 0.04366 0.67814 0.39863 1.000 0.0540 c RU . .
H31C H Uiso 0.02545 0.57705 0.36682 1.000 0.0540 c RU . .
H32A H Uiso 0.63877 0.44345 0.45167 1.000 0.0300 c RU . .
H32B H Uiso 0.68292 0.33459 0.50531 1.000 0.0300 c RU . .
H32C H Uiso 0.53872 0.37055 0.47766 1.000 0.0300 c RU . .
H34A H Uiso 0.54375 0.16139 0.36978 1.000 0.0510 c RU . .
H34B H Uiso 0.47500 0.21965 0.43867 1.000 0.0510 c RU . .
H34C H Uiso 0.51718 0.08062 0.43422 1.000 0.0510 c RU . .
H35A H Uiso 0.66684 0.02404 0.51684 1.000 0.0360 c RU . .
H35B H Uiso 0.61689 0.16280 0.52556 1.000 0.0360 c RU . .
H35C H Uiso 0.78422 0.07834 0.51244 1.000 0.0360 c RU . .
H36A H Uiso 0.80405 0.02115 0.34771 1.000 0.0580 c RU . .
H36B H Uiso 0.77009 -0.05826 0.41146 1.000 0.0580 c RU . .
H36C H Uiso 0.89704 -0.01351 0.40403 1.000 0.0580 c RU . .
H38A H Uiso 0.99814 0.08887 0.46264 1.000 0.0490 c RU . .
H38B H Uiso 0.92816 0.21566 0.49350 1.000 0.0490 c RU . .
H38C H Uiso 1.09046 0.16794 0.45465 1.000 0.0490 c RU . .
H39A H Uiso 1.00770 0.19195 0.29507 1.000 0.0440 c RU . .
H39B H Uiso 1.04150 0.07453 0.34350 1.000 0.0440 c RU . .
H39C H Uiso 1.13941 0.14950 0.33269 1.000 0.0440 c RU . .
H40A H Uiso 1.05503 0.33970 0.37571 1.000 0.0370 c RU . .
H40B H Uiso 0.89840 0.39938 0.41892 1.000 0.0370 c RU . .
H40C H Uiso 0.91648 0.39381 0.34195 1.000 0.0370 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 2.2845(7) . . yes
Si1 Si3 2.3922(7) . . yes
Si1 N1 1.6826(13) . . yes
Si2 Si4 2.4002(7) . . yes
Si2 N4 1.6802(12) . . yes
Si3 C12 1.8900(16) . . yes
Si3 C13 1.934(2) . . yes
Si3 C17 1.9290(18) . . yes
Si4 C32 1.8877(15) . . yes
Si4 C33 1.9410(17) . . yes
Si4 C37 1.9356(19) . . yes
N1 C1 1.2834(19) . . yes
N2 C1 1.3957(19) . . yes
N2 C2 1.393(2) . . yes
N2 C4 1.492(2) . . yes
N3 C1 1.405(2) . . yes
N3 C3 1.3920(19) . . yes
N3 C8 1.494(2) . . yes
N4 C21 1.2778(19) . . yes
N5 C21 1.3964(19) . . yes
N5 C22 1.389(2) . . yes
N5 C24 1.495(2) . . yes
N6 C21 1.405(2) . . yes
N6 C23 1.391(2) . . yes
N6 C28 1.496(2) . . yes
C2 C3 1.331(3) . . no
C4 C5 1.531(2) . . no
C4 C6 1.531(2) . . no
C4 C7 1.525(2) . . no
C8 C9 1.530(2) . . no
C8 C10 1.534(2) . . no
C8 C11 1.525(2) . . no
C13 C14 1.538(3) . . no
C13 C15 1.539(3) . . no
C13 C16 1.531(2) . . no
C17 C18 1.521(3) . . no
C17 C19 1.541(3) . . no
C17 C20 1.545(3) . . no
C22 C23 1.338(3) . . no
C24 C25 1.532(2) . . no
C24 C26 1.524(2) . . no
C24 C27 1.524(2) . . no
C28 C29 1.521(2) . . no
C28 C30 1.529(2) . . no
C28 C31 1.530(3) . . no
C33 C34 1.536(3) . . no
C33 C35 1.538(2) . . no
C33 C36 1.533(2) . . no
C37 C38 1.537(3) . . no
C37 C39 1.540(2) . . no
C37 C40 1.538(2) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C5 H5A 0.9800 . . no
C5 H5B 0.9800 . . no
C5 H5C 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
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
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
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
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
C22 H22 0.9500 . . no
C23 H23 0.9500 . . no
C25 H25A 0.9800 . . no
C25 H25B 0.9800 . . no
C25 H25C 0.9800 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C27 H27A 0.9800 . . no
C27 H27B 0.9800 . . no
C27 H27C 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
C32 H32A 0.9800 . . no
C32 H32B 0.9800 . . no
C32 H32C 0.9800 . . no
C34 H34A 0.9800 . . no
C34 H34B 0.9800 . . no
C34 H34C 0.9800 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C35 H35C 0.9800 . . no
C36 H36A 0.9800 . . no
C36 H36B 0.9800 . . no
C36 H36C 0.9800 . . no
C38 H38A 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38C 0.9800 . . no
C39 H39A 0.9800 . . no
C39 H39B 0.9800 . . no
C39 H39C 0.9800 . . no
C40 H40A 0.9800 . . no
C40 H40B 0.9800 . . no
C40 H40C 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 121.28(2) . . . yes
Si2 Si1 N1 119.26(5) . . . yes
Si3 Si1 N1 104.35(5) . . . yes
Si1 Si2 Si4 121.72(2) . . . yes
Si1 Si2 N4 117.87(5) . . . yes
Si4 Si2 N4 103.84(5) . . . yes
Si1 Si3 C12 104.71(5) . . . yes
Si1 Si3 C13 112.06(5) . . . yes
Si1 Si3 C17 112.33(6) . . . yes
C12 Si3 C13 106.46(8) . . . yes
C12 Si3 C17 105.12(8) . . . yes
C13 Si3 C17 115.15(7) . . . yes
Si2 Si4 C32 103.09(5) . . . yes
Si2 Si4 C33 114.92(5) . . . yes
Si2 Si4 C37 111.96(5) . . . yes
C32 Si4 C33 104.31(7) . . . yes
C32 Si4 C37 106.18(8) . . . yes
C33 Si4 C37 114.91(7) . . . yes
Si1 N1 C1 151.31(12) . . . yes
C1 N2 C2 109.48(13) . . . yes
C1 N2 C4 125.04(12) . . . yes
C2 N2 C4 125.47(12) . . . yes
C1 N3 C3 109.30(13) . . . yes
C1 N3 C8 126.19(12) . . . yes
C3 N3 C8 123.90(14) . . . yes
Si2 N4 C21 154.45(12) . . . yes
C21 N5 C22 109.70(13) . . . yes
C21 N5 C24 124.91(12) . . . yes
C22 N5 C24 125.27(12) . . . yes
C21 N6 C23 109.06(13) . . . yes
C21 N6 C28 126.12(12) . . . yes
C23 N6 C28 124.70(14) . . . yes
N1 C1 N2 125.51(15) . . . yes
N1 C1 N3 130.13(14) . . . yes
N2 C1 N3 104.33(12) . . . yes
N2 C2 C3 108.50(13) . . . yes
N3 C3 C2 108.38(15) . . . yes
N2 C4 C5 109.63(13) . . . yes
N2 C4 C6 109.20(13) . . . yes
N2 C4 C7 108.80(13) . . . yes
C5 C4 C6 110.98(14) . . . no
C5 C4 C7 109.69(14) . . . no
C6 C4 C7 108.51(13) . . . no
N3 C8 C9 108.41(13) . . . yes
N3 C8 C10 109.27(12) . . . yes
N3 C8 C11 110.58(13) . . . yes
C9 C8 C10 108.95(13) . . . no
C9 C8 C11 111.86(13) . . . no
C10 C8 C11 107.72(14) . . . no
Si3 C13 C14 112.69(13) . . . yes
Si3 C13 C15 112.65(13) . . . yes
Si3 C13 C16 107.17(12) . . . yes
C14 C13 C15 108.51(14) . . . no
C14 C13 C16 107.06(14) . . . no
C15 C13 C16 108.54(15) . . . no
Si3 C17 C18 112.02(13) . . . yes
Si3 C17 C19 111.56(13) . . . yes
Si3 C17 C20 108.37(11) . . . yes
C18 C17 C19 109.35(14) . . . no
C18 C17 C20 108.41(16) . . . no
C19 C17 C20 106.96(15) . . . no
N4 C21 N5 125.74(15) . . . yes
N4 C21 N6 129.77(14) . . . yes
N5 C21 N6 104.47(12) . . . yes
N5 C22 C23 108.15(13) . . . yes
N6 C23 C22 108.62(15) . . . yes
N5 C24 C25 109.69(13) . . . yes
N5 C24 C26 109.10(13) . . . yes
N5 C24 C27 109.18(12) . . . yes
C25 C24 C26 108.64(13) . . . no
C25 C24 C27 110.99(13) . . . no
C26 C24 C27 109.22(13) . . . no
N6 C28 C29 109.45(14) . . . yes
N6 C28 C30 109.79(14) . . . yes
N6 C28 C31 109.44(13) . . . yes
C29 C28 C30 111.28(13) . . . no
C29 C28 C31 108.60(15) . . . no
C30 C28 C31 108.26(15) . . . no
Si4 C33 C34 109.13(11) . . . yes
Si4 C33 C35 109.91(11) . . . yes
Si4 C33 C36 114.12(12) . . . yes
C34 C33 C35 106.85(14) . . . no
C34 C33 C36 108.71(15) . . . no
C35 C33 C36 107.87(13) . . . no
Si4 C37 C38 110.93(12) . . . yes
Si4 C37 C39 113.51(12) . . . yes
Si4 C37 C40 107.78(11) . . . yes
C38 C37 C39 109.05(14) . . . no
C38 C37 C40 107.81(14) . . . no
C39 C37 C40 107.54(14) . . . no
N2 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
N3 C3 H3 126.00 . . . no
C2 C3 H3 126.00 . . . no
C4 C5 H5A 109.00 . . . no
C4 C5 H5B 109.00 . . . no
C4 C5 H5C 109.00 . . . no
H5A C5 H5B 109.00 . . . no
H5A C5 H5C 109.00 . . . no
H5B C5 H5C 109.00 . . . no
C4 C6 H6A 109.00 . . . no
C4 C6 H6B 109.00 . . . no
C4 C6 H6C 109.00 . . . no
H6A C6 H6B 109.00 . . . no
H6A C6 H6C 109.00 . . . no
H6B C6 H6C 109.00 . . . no
C4 C7 H7A 109.00 . . . no
C4 C7 H7B 109.00 . . . no
C4 C7 H7C 109.00 . . . no
H7A C7 H7B 109.00 . . . no
H7A C7 H7C 109.00 . . . no
H7B C7 H7C 109.00 . . . no
C8 C9 H9A 109.00 . . . no
C8 C9 H9B 109.00 . . . no
C8 C9 H9C 109.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 109.00 . . . no
C8 C10 H10A 109.00 . . . no
C8 C10 H10B 109.00 . . . no
C8 C10 H10C 109.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 109.00 . . . no
H10B C10 H10C 109.00 . . . no
C8 C11 H11A 109.00 . . . no
C8 C11 H11B 109.00 . . . no
C8 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 109.00 . . . no
H11B C11 H11C 109.00 . . . no
Si3 C12 H12A 109.00 . . . no
Si3 C12 H12B 109.00 . . . no
Si3 C12 H12C 109.00 . . . no
H12A C12 H12B 109.00 . . . no
H12A C12 H12C 109.00 . . . no
H12B C12 H12C 109.00 . . . no
C13 C14 H14A 109.00 . . . no
C13 C14 H14B 109.00 . . . no
C13 C14 H14C 109.00 . . . no
H14A C14 H14B 109.00 . . . no
H14A C14 H14C 109.00 . . . no
H14B C14 H14C 109.00 . . . no
C13 C15 H15A 109.00 . . . no
C13 C15 H15B 109.00 . . . no
C13 C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
C13 C16 H16A 109.00 . . . no
C13 C16 H16B 109.00 . . . no
C13 C16 H16C 109.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 109.00 . . . no
H16B C16 H16C 109.00 . . . no
C17 C18 H18A 109.00 . . . no
C17 C18 H18B 109.00 . . . no
C17 C18 H18C 109.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 109.00 . . . no
C17 C19 H19A 109.00 . . . no
C17 C19 H19B 109.00 . . . no
C17 C19 H19C 110.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 109.00 . . . no
C17 C20 H20A 109.00 . . . no
C17 C20 H20B 109.00 . . . no
C17 C20 H20C 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 109.00 . . . no
N5 C22 H22 126.00 . . . no
C23 C22 H22 126.00 . . . no
N6 C23 H23 126.00 . . . no
C22 C23 H23 126.00 . . . no
C24 C25 H25A 109.00 . . . no
C24 C25 H25B 109.00 . . . no
C24 C25 H25C 109.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 109.00 . . . no
H25B C25 H25C 109.00 . . . no
C24 C26 H26A 109.00 . . . no
C24 C26 H26B 109.00 . . . no
C24 C26 H26C 109.00 . . . no
H26A C26 H26B 109.00 . . . no
H26A C26 H26C 109.00 . . . no
H26B C26 H26C 109.00 . . . no
C24 C27 H27A 109.00 . . . no
C24 C27 H27B 109.00 . . . no
C24 C27 H27C 109.00 . . . no
H27A C27 H27B 109.00 . . . no
H27A C27 H27C 109.00 . . . no
H27B C27 H27C 109.00 . . . no
C28 C29 H29A 109.00 . . . no
C28 C29 H29B 109.00 . . . no
C28 C29 H29C 109.00 . . . no
H29A C29 H29B 109.00 . . . no
H29A C29 H29C 109.00 . . . no
H29B C29 H29C 109.00 . . . no
C28 C30 H30A 109.00 . . . no
C28 C30 H30B 109.00 . . . no
C28 C30 H30C 109.00 . . . no
H30A C30 H30B 109.00 . . . no
H30A C30 H30C 109.00 . . . no
H30B C30 H30C 109.00 . . . no
C28 C31 H31A 109.00 . . . no
C28 C31 H31B 109.00 . . . no
C28 C31 H31C 109.00 . . . no
H31A C31 H31B 109.00 . . . no
H31A C31 H31C 109.00 . . . no
H31B C31 H31C 109.00 . . . no
Si4 C32 H32A 109.00 . . . no
Si4 C32 H32B 109.00 . . . no
Si4 C32 H32C 109.00 . . . no
H32A C32 H32B 109.00 . . . no
H32A C32 H32C 109.00 . . . no
H32B C32 H32C 109.00 . . . no
C33 C34 H34A 109.00 . . . no
C33 C34 H34B 109.00 . . . no
C33 C34 H34C 109.00 . . . no
H34A C34 H34B 109.00 . . . no
H34A C34 H34C 109.00 . . . no
H34B C34 H34C 109.00 . . . no
C33 C35 H35A 109.00 . . . no
C33 C35 H35B 109.00 . . . no
C33 C35 H35C 109.00 . . . no
H35A C35 H35B 109.00 . . . no
H35A C35 H35C 109.00 . . . no
H35B C35 H35C 109.00 . . . no
C33 C36 H36A 109.00 . . . no
C33 C36 H36B 109.00 . . . no
C33 C36 H36C 109.00 . . . no
H36A C36 H36B 109.00 . . . no
H36A C36 H36C 109.00 . . . no
H36B C36 H36C 109.00 . . . no
C37 C38 H38A 109.00 . . . no
C37 C38 H38B 109.00 . . . no
C37 C38 H38C 109.00 . . . no
H38A C38 H38B 109.00 . . . no
H38A C38 H38C 109.00 . . . no
H38B C38 H38C 109.00 . . . no
C37 C39 H39A 109.00 . . . no
C37 C39 H39B 109.00 . . . no
C37 C39 H39C 109.00 . . . no
H39A C39 H39B 109.00 . . . no
H39A C39 H39C 109.00 . . . no
H39B C39 H39C 109.00 . . . no
C37 C40 H40A 109.00 . . . no
C37 C40 H40B 109.00 . . . no
C37 C40 H40C 109.00 . . . no
H40A C40 H40B 109.00 . . . no
H40A C40 H40C 109.00 . . . no
H40B C40 H40C 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 Si4 83.24(3) . . . . no
Si3 Si1 Si2 N4 -146.60(6) . . . . no
N1 Si1 Si2 Si4 -144.48(6) . . . . no
N1 Si1 Si2 N4 -14.32(9) . . . . no
Si2 Si1 Si3 C12 152.07(7) . . . . no
Si2 Si1 Si3 C13 37.07(6) . . . . no
Si2 Si1 Si3 C17 -94.40(6) . . . . no
N1 Si1 Si3 C12 13.85(9) . . . . no
N1 Si1 Si3 C13 -101.15(7) . . . . no
N1 Si1 Si3 C17 127.38(8) . . . . no
Si2 Si1 N1 C1 75.3(2) . . . . no
Si3 Si1 N1 C1 -145.4(2) . . . . no
Si1 Si2 Si4 C32 150.96(6) . . . . no
Si1 Si2 Si4 C33 -96.23(6) . . . . no
Si1 Si2 Si4 C37 37.25(6) . . . . no
N4 Si2 Si4 C32 15.05(8) . . . . no
N4 Si2 Si4 C33 127.86(7) . . . . no
N4 Si2 Si4 C37 -98.66(7) . . . . no
Si1 Si2 N4 C21 81.8(3) . . . . no
Si4 Si2 N4 C21 -140.2(3) . . . . no
Si1 Si3 C13 C14 -55.92(11) . . . . no
Si1 Si3 C13 C15 -179.10(10) . . . . no
Si1 Si3 C13 C16 61.60(12) . . . . no
C12 Si3 C13 C14 -169.84(11) . . . . no
C12 Si3 C13 C15 66.98(13) . . . . no
C12 Si3 C13 C16 -52.33(12) . . . . no
C17 Si3 C13 C14 74.11(12) . . . . no
C17 Si3 C13 C15 -49.07(14) . . . . no
C17 Si3 C13 C16 -168.38(11) . . . . no
Si1 Si3 C17 C18 75.29(14) . . . . no
Si1 Si3 C17 C19 -161.74(11) . . . . no
Si1 Si3 C17 C20 -44.26(13) . . . . no
C12 Si3 C17 C18 -171.42(14) . . . . no
C12 Si3 C17 C19 -48.46(15) . . . . no
C12 Si3 C17 C20 69.03(13) . . . . no
C13 Si3 C17 C18 -54.61(15) . . . . no
C13 Si3 C17 C19 68.36(15) . . . . no
C13 Si3 C17 C20 -174.16(11) . . . . no
Si2 Si4 C33 C34 -34.98(12) . . . . no
Si2 Si4 C33 C35 -151.85(10) . . . . no
Si2 Si4 C33 C36 86.85(13) . . . . no
C32 Si4 C33 C34 77.12(12) . . . . no
C32 Si4 C33 C35 -39.75(14) . . . . no
C32 Si4 C33 C36 -161.06(13) . . . . no
C37 Si4 C33 C34 -167.07(11) . . . . no
C37 Si4 C33 C35 76.06(13) . . . . no
C37 Si4 C33 C36 -45.25(15) . . . . no
Si2 Si4 C37 C38 174.04(9) . . . . no
Si2 Si4 C37 C39 -62.76(12) . . . . no
Si2 Si4 C37 C40 56.23(11) . . . . no
C32 Si4 C37 C38 62.25(12) . . . . no
C32 Si4 C37 C39 -174.55(11) . . . . no
C32 Si4 C37 C40 -55.56(12) . . . . no
C33 Si4 C37 C38 -52.48(13) . . . . no
C33 Si4 C37 C39 70.72(13) . . . . no
C33 Si4 C37 C40 -170.29(10) . . . . no
Si1 N1 C1 N2 -139.1(2) . . . . no
Si1 N1 C1 N3 43.0(3) . . . . no
C2 N2 C1 N1 -179.66(13) . . . . no
C4 N2 C1 N1 -1.1(2) . . . . no
C2 N2 C1 N3 -1.34(14) . . . . no
C4 N2 C1 N3 177.26(12) . . . . no
C2 N2 C4 C7 2.35(19) . . . . no
C1 N2 C2 C3 1.03(16) . . . . no
C1 N2 C4 C5 64.03(17) . . . . no
C2 N2 C4 C5 -117.60(15) . . . . no
C4 N2 C2 C3 -177.56(13) . . . . no
C1 N2 C4 C7 -176.03(13) . . . . no
C1 N2 C4 C6 -57.76(17) . . . . no
C2 N2 C4 C6 120.62(15) . . . . no
C8 N3 C1 N1 8.1(2) . . . . no
C3 N3 C1 N1 179.40(14) . . . . no
C8 N3 C1 N2 -170.16(12) . . . . no
C8 N3 C3 C2 170.98(13) . . . . no
C3 N3 C1 N2 1.18(14) . . . . no
C3 N3 C8 C11 124.44(15) . . . . no
C1 N3 C3 C2 -0.59(16) . . . . no
C1 N3 C8 C9 57.54(18) . . . . no
C3 N3 C8 C9 -112.59(15) . . . . no
C1 N3 C8 C10 176.16(13) . . . . no
C3 N3 C8 C10 6.03(18) . . . . no
C1 N3 C8 C11 -65.43(18) . . . . no
Si2 N4 C21 N5 -142.1(2) . . . . no
Si2 N4 C21 N6 40.2(3) . . . . no
C22 N5 C24 C25 -123.65(15) . . . . no
C22 N5 C21 N4 -178.68(13) . . . . no
C24 N5 C21 N4 -2.4(2) . . . . no
C22 N5 C21 N6 -0.48(14) . . . . no
C24 N5 C21 N6 175.83(12) . . . . no
C22 N5 C24 C27 114.53(15) . . . . no
C21 N5 C22 C23 0.32(16) . . . . no
C21 N5 C24 C25 60.61(17) . . . . no
C21 N5 C24 C27 -61.21(17) . . . . no
C24 N5 C22 C23 -175.98(13) . . . . no
C22 N5 C24 C26 -4.76(19) . . . . no
C21 N5 C24 C26 179.50(12) . . . . no
C28 N6 C21 N4 2.4(2) . . . . no
C23 N6 C21 N4 178.57(14) . . . . no
C28 N6 C21 N5 -175.69(13) . . . . no
C21 N6 C28 C30 -64.80(19) . . . . no
C28 N6 C23 C22 175.93(14) . . . . no
C23 N6 C21 N5 0.48(15) . . . . no
C23 N6 C28 C31 0.9(2) . . . . no
C21 N6 C23 C22 -0.30(17) . . . . no
C21 N6 C28 C29 57.62(19) . . . . no
C23 N6 C28 C29 -117.97(16) . . . . no
C23 N6 C28 C30 119.61(16) . . . . no
C21 N6 C28 C31 176.51(14) . . . . no
N2 C2 C3 N3 -0.26(16) . . . . no
N5 C22 C23 N6 -0.02(18) . . . . 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)
#
C5 H5C N1 0.9800 2.5700 3.203(2) 122.00 . yes
C6 H6B N1 0.9800 2.4800 3.108(2) 122.00 . yes
C9 H9B N1 0.9800 2.6200 3.273(2) 124.00 . yes
C25 H25B N4 0.9800 2.5000 3.142(2) 123.00 . yes
C27 H27A N4 0.9800 2.5500 3.174(2) 122.00 . yes
C29 H29C N4 0.9800 2.6000 3.240(2) 123.00 . 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'
_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_8
_database_code_depnum_ccdc_archive 'CCDC 2059208'
loop_
_audit_author_name
_audit_author_address
'Philipp Frisch'
;TUM
Germany
;
_audit_update_record             
;
2021-01-27 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H82 N6 P4 Si4'
# 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            'C40 H82 N6 P4 Si4'
_chemical_formula_iupac          ?
_chemical_formula_weight         883.36
_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'
P P 0.1023 0.0942 ' 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                   10.0360(17)
_cell_length_b                   11.430(2)
_cell_length_c                   24.720(4)
_cell_angle_alpha                90.316(6)
_cell_angle_beta                 100.375(6)
_cell_angle_gamma                115.781(5)
_cell_volume                     2500.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    7426
_cell_measurement_theta_min      2.5238
_cell_measurement_theta_max      30.9900
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear colorless'

_exptl_crystal_size_max          0.339
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.256
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    0.281
_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  0.7286
_exptl_absorpt_correction_T_max  0.7462

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Frisch
scanspeed                           10 s per frame
dx                                  34 mm
3044 frames measured in 11 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            69988
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_av_unetI/netI     0.0127
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         25.68
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             9439
# number of observed reflections (> n sig(I))
_reflns_number_gt                8839
_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)+(0.0251P)²+1.4676P] 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         9439
_refine_ls_number_parameters     513
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0245
_refine_ls_wR_factor_ref         0.0626
_refine_ls_wR_factor_gt          0.0609
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.038

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

# 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
P1 P Uani 0.45943(3) 0.29537(3) 0.27300(2) 1.000 0.0133(1) d . . .
P2 P Uani 0.49020(4) 0.10814(3) 0.27936(2) 1.000 0.0157(1) d . . .
P3 P Uani 0.61432(4) 0.14173(3) 0.21027(2) 1.000 0.0151(1) d . . .
P4 P Uani 0.74089(4) 0.21247(3) 0.29509(2) 1.000 0.0146(1) d . . .
Si1 Si Uani 0.49046(4) 0.26511(3) 0.18579(2) 1.000 0.0128(1) d . . .
Si2 Si Uani 0.69212(4) 0.37596(3) 0.32860(2) 1.000 0.0111(1) d . . .
Si3 Si Uani 0.23943(4) 0.12020(3) 0.13285(2) 1.000 0.0153(1) d . . .
Si4 Si Uani 0.66035(4) 0.32455(3) 0.42246(2) 1.000 0.0122(1) d . . .
N1 N Uani 0.57568(12) 0.38589(10) 0.14910(4) 1.000 0.0184(3) d . . .
N2 N Uani 0.66366(12) 0.47048(11) 0.06708(4) 1.000 0.0182(3) d . . .
N3 N Uani 0.58318(12) 0.58324(10) 0.11370(4) 1.000 0.0171(3) d . . .
N4 N Uani 0.80543(12) 0.53269(10) 0.33127(4) 1.000 0.0151(3) d . . .
N5 N Uani 0.91046(11) 0.76711(10) 0.34018(4) 1.000 0.0148(3) d . . .
N6 N Uani 1.05525(11) 0.68011(10) 0.32006(4) 1.000 0.0155(3) d . . .
C1 C Uani 0.60298(13) 0.47036(12) 0.11359(5) 1.000 0.0153(3) d . . .
C2 C Uani 0.68036(15) 0.58186(14) 0.04079(6) 1.000 0.0231(4) d . . .
C3 C Uani 0.63225(15) 0.64971(13) 0.06879(6) 1.000 0.0217(4) d . . .
C4 C Uani 0.73911(15) 0.38844(14) 0.05589(6) 1.000 0.0224(4) d . . .
C5 C Uani 0.79227(17) 0.42040(16) 0.00128(6) 1.000 0.0322(5) d . . .
C6 C Uani 0.87482(18) 0.42078(18) 0.10296(7) 1.000 0.0361(5) d . . .
C7 C Uani 0.62922(17) 0.24438(14) 0.05075(6) 1.000 0.0281(4) d . . .
C8 C Uani 0.55109(18) 0.63923(13) 0.16129(6) 1.000 0.0261(4) d . . .
C9 C Uani 0.5582(2) 0.77253(15) 0.14934(7) 1.000 0.0364(5) d . . .
C10 C Uani 0.6711(3) 0.65589(17) 0.21201(7) 1.000 0.0503(6) d . . .
C11 C Uani 0.3923(2) 0.54927(16) 0.16898(8) 1.000 0.0424(6) d . . .
C12 C Uani 0.91250(13) 0.64743(11) 0.33107(5) 1.000 0.0124(3) d . . .
C13 C Uani 1.04837(15) 0.86706(12) 0.33432(6) 1.000 0.0212(4) d . . .
C14 C Uani 1.13524(15) 0.81502(13) 0.32186(6) 1.000 0.0215(4) d . . .
C15 C Uani 0.80620(14) 0.80163(12) 0.36543(5) 1.000 0.0160(3) d . . .
C16 C Uani 0.78379(16) 0.90993(13) 0.33467(6) 1.000 0.0229(4) d . . .
C17 C Uani 0.88204(15) 0.85252(13) 0.42592(5) 1.000 0.0213(4) d . . .
C18 C Uani 0.65272(14) 0.68565(13) 0.36266(6) 1.000 0.0210(4) d . . .
C19 C Uani 1.11113(14) 0.58655(13) 0.30443(5) 1.000 0.0189(4) d . . .
C20 C Uani 1.27561(16) 0.66229(16) 0.29838(7) 1.000 0.0301(4) d . . .
C21 C Uani 1.10716(16) 0.49635(14) 0.35011(6) 1.000 0.0253(4) d . . .
C22 C Uani 1.01577(16) 0.51309(14) 0.24869(6) 1.000 0.0231(4) d . . .
C23 C Uani 0.23680(16) 0.20732(14) 0.06824(5) 1.000 0.0246(4) d . . .
C24 C Uani 0.07070(15) 0.11326(13) 0.16271(6) 1.000 0.0223(4) d . . .
C25 C Uani 0.09940(16) 0.25002(14) 0.18394(6) 1.000 0.0259(4) d . . .
C26 C Uani -0.07407(17) 0.06388(18) 0.11690(8) 1.000 0.0396(5) d . . .
C27 C Uani 0.0399(2) 0.02779(17) 0.21054(8) 1.000 0.0386(6) d . . .
C28 C Uani 0.21569(15) -0.05199(13) 0.11028(6) 1.000 0.0231(4) d . . .
C29 C Uani 0.34070(18) -0.03729(15) 0.07945(6) 1.000 0.0286(4) d . . .
C30 C Uani 0.22401(19) -0.13514(14) 0.15827(7) 1.000 0.0320(5) d . . .
C31 C Uani 0.0635(2) -0.12993(17) 0.07045(9) 1.000 0.0489(6) d . . .
C32 C Uani 0.79193(15) 0.48474(12) 0.46452(5) 1.000 0.0189(4) d . . .
C33 C Uani 0.45853(14) 0.28382(12) 0.43274(5) 1.000 0.0162(3) d . . .
C34 C Uani 0.42285(15) 0.39803(13) 0.41606(6) 1.000 0.0207(4) d . . .
C35 C Uani 0.33236(15) 0.15969(13) 0.39916(6) 1.000 0.0213(4) d . . .
C36 C Uani 0.44970(16) 0.26958(14) 0.49399(6) 1.000 0.0230(4) d . . .
C37 C Uani 0.73290(14) 0.20219(12) 0.45279(5) 1.000 0.0169(3) d . . .
C38 C Uani 0.62043(16) 0.06008(12) 0.43309(6) 1.000 0.0217(4) d . . .
C39 C Uani 0.76432(16) 0.21668(14) 0.51670(5) 1.000 0.0228(4) d . . .
C40 C Uani 0.88460(15) 0.23067(13) 0.43670(5) 1.000 0.0205(4) d . . .
H2 H Uiso 0.71972 0.60536 0.00818 1.000 0.0280 c RU . .
H3 H Uiso 0.63142 0.73009 0.05974 1.000 0.0260 c RU . .
H5A H Uiso 0.83605 0.36281 -0.00767 1.000 0.0480 c RU . .
H5B H Uiso 0.86874 0.51146 0.00467 1.000 0.0480 c RU . .
H5C H Uiso 0.70611 0.40742 -0.02817 1.000 0.0480 c RU . .
H6A H Uiso 0.83983 0.39771 0.13769 1.000 0.0540 c RU . .
H6B H Uiso 0.94262 0.51436 0.10601 1.000 0.0540 c RU . .
H6C H Uiso 0.92909 0.37101 0.09538 1.000 0.0540 c RU . .
H7A H Uiso 0.59126 0.22265 0.08501 1.000 0.0420 c RU . .
H7B H Uiso 0.68116 0.19190 0.04410 1.000 0.0420 c RU . .
H7C H Uiso 0.54440 0.22573 0.01983 1.000 0.0420 c RU . .
H9A H Uiso 0.65932 0.83103 0.14354 1.000 0.0550 c RU . .
H9B H Uiso 0.53693 0.80941 0.18074 1.000 0.0550 c RU . .
H9C H Uiso 0.48301 0.76272 0.11607 1.000 0.0550 c RU . .
H10A H Uiso 0.66392 0.57016 0.22091 1.000 0.0750 c RU . .
H10B H Uiso 0.65529 0.69779 0.24333 1.000 0.0750 c RU . .
H10C H Uiso 0.77144 0.71046 0.20447 1.000 0.0750 c RU . .
H11A H Uiso 0.36975 0.58600 0.20008 1.000 0.0640 c RU . .
H11B H Uiso 0.38595 0.46311 0.17656 1.000 0.0640 c RU . .
H11C H Uiso 0.31913 0.54079 0.13527 1.000 0.0640 c RU . .
H13 H Uiso 1.07568 0.95777 0.33857 1.000 0.0250 c RU . .
H14 H Uiso 1.23466 0.86164 0.31531 1.000 0.0260 c RU . .
H16A H Uiso 0.87976 0.98940 0.34095 1.000 0.0340 c RU . .
H16B H Uiso 0.70798 0.92760 0.34838 1.000 0.0340 c RU . .
H16C H Uiso 0.74932 0.88200 0.29503 1.000 0.0340 c RU . .
H17A H Uiso 0.89695 0.78348 0.44551 1.000 0.0320 c RU . .
H17B H Uiso 0.81754 0.87866 0.44332 1.000 0.0320 c RU . .
H17C H Uiso 0.98011 0.92794 0.42761 1.000 0.0320 c RU . .
H18A H Uiso 0.58789 0.71350 0.37897 1.000 0.0310 c RU . .
H18B H Uiso 0.66592 0.61708 0.38322 1.000 0.0310 c RU . .
H18C H Uiso 0.60559 0.65173 0.32401 1.000 0.0310 c RU . .
H20A H Uiso 1.31509 0.60071 0.29039 1.000 0.0450 c RU . .
H20B H Uiso 1.33629 0.71667 0.33283 1.000 0.0450 c RU . .
H20C H Uiso 1.28075 0.71795 0.26805 1.000 0.0450 c RU . .
H21A H Uiso 1.00496 0.45391 0.35772 1.000 0.0380 c RU . .
H21B H Uiso 1.17859 0.54748 0.38369 1.000 0.0380 c RU . .
H21C H Uiso 1.13539 0.42977 0.33824 1.000 0.0380 c RU . .
H22A H Uiso 0.90948 0.46690 0.25162 1.000 0.0350 c RU . .
H22B H Uiso 1.05041 0.45000 0.23796 1.000 0.0350 c RU . .
H22C H Uiso 1.02625 0.57523 0.22071 1.000 0.0350 c RU . .
H23A H Uiso 0.23189 0.28898 0.07685 1.000 0.0370 c RU . .
H23B H Uiso 0.14825 0.15153 0.04008 1.000 0.0370 c RU . .
H23C H Uiso 0.32891 0.22666 0.05428 1.000 0.0370 c RU . .
H25A H Uiso 0.18675 0.28495 0.21477 1.000 0.0390 c RU . .
H25B H Uiso 0.01011 0.24513 0.19655 1.000 0.0390 c RU . .
H25C H Uiso 0.11969 0.30747 0.15409 1.000 0.0390 c RU . .
H26A H Uiso -0.15527 0.07011 0.13169 1.000 0.0590 c RU . .
H26B H Uiso -0.10487 -0.02724 0.10419 1.000 0.0590 c RU . .
H26C H Uiso -0.05365 0.11754 0.08583 1.000 0.0590 c RU . .
H27A H Uiso -0.03998 0.03410 0.22622 1.000 0.0580 c RU . .
H27B H Uiso 0.13231 0.05751 0.23907 1.000 0.0580 c RU . .
H27C H Uiso 0.00766 -0.06311 0.19704 1.000 0.0580 c RU . .
H29A H Uiso 0.43934 0.00817 0.10444 1.000 0.0430 c RU . .
H29B H Uiso 0.33639 0.01321 0.04783 1.000 0.0430 c RU . .
H29C H Uiso 0.32638 -0.12384 0.06634 1.000 0.0430 c RU . .
H30A H Uiso 0.14364 -0.14803 0.17836 1.000 0.0480 c RU . .
H30B H Uiso 0.32250 -0.09031 0.18341 1.000 0.0480 c RU . .
H30C H Uiso 0.21119 -0.22007 0.14365 1.000 0.0480 c RU . .
H31A H Uiso -0.01889 -0.15133 0.09045 1.000 0.0730 c RU . .
H31B H Uiso 0.06019 -0.21067 0.05518 1.000 0.0730 c RU . .
H31C H Uiso 0.05211 -0.07750 0.04033 1.000 0.0730 c RU . .
H32A H Uiso 0.78601 0.47583 0.50353 1.000 0.0280 c RU . .
H32B H Uiso 0.76242 0.55259 0.45154 1.000 0.0280 c RU . .
H32C H Uiso 0.89573 0.50902 0.46034 1.000 0.0280 c RU . .
H34A H Uiso 0.49707 0.47797 0.43895 1.000 0.0310 c RU . .
H34B H Uiso 0.32134 0.37902 0.42150 1.000 0.0310 c RU . .
H34C H Uiso 0.42739 0.40992 0.37709 1.000 0.0310 c RU . .
H35A H Uiso 0.23488 0.14670 0.40707 1.000 0.0320 c RU . .
H35B H Uiso 0.35086 0.08449 0.40929 1.000 0.0320 c RU . .
H35C H Uiso 0.33072 0.16854 0.35967 1.000 0.0320 c RU . .
H36A H Uiso 0.53635 0.34273 0.51688 1.000 0.0340 c RU . .
H36B H Uiso 0.45127 0.18734 0.50410 1.000 0.0340 c RU . .
H36C H Uiso 0.35584 0.26960 0.50004 1.000 0.0340 c RU . .
H38A H Uiso 0.53012 0.03657 0.44880 1.000 0.0330 c RU . .
H38B H Uiso 0.66738 0.00279 0.44521 1.000 0.0330 c RU . .
H38C H Uiso 0.59186 0.05001 0.39268 1.000 0.0330 c RU . .
H39A H Uiso 0.84361 0.30449 0.53048 1.000 0.0340 c RU . .
H39B H Uiso 0.79749 0.15175 0.53089 1.000 0.0340 c RU . .
H39C H Uiso 0.67176 0.20299 0.52920 1.000 0.0340 c RU . .
H40A H Uiso 0.92629 0.17524 0.45572 1.000 0.0310 c RU . .
H40B H Uiso 0.95554 0.32263 0.44749 1.000 0.0310 c RU . .
H40C H Uiso 0.86854 0.21227 0.39667 1.000 0.0310 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
P1 P2 2.2937(6) . . yes
P1 Si1 2.2785(8) . . yes
P1 Si2 2.2693(7) . . yes
P2 P3 2.2301(8) . . yes
P2 P4 2.2217(7) . . yes
P3 P4 2.1891(8) . . yes
P3 Si1 2.2723(7) . . yes
P4 Si2 2.3114(7) . . yes
Si1 Si3 2.4417(7) . . yes
Si1 N1 1.6511(11) . . yes
Si2 Si4 2.4390(8) . . yes
Si2 N4 1.6451(11) . . yes
Si3 C23 1.8890(14) . . yes
Si3 C24 1.9372(17) . . yes
Si3 C28 1.9426(15) . . yes
Si4 C32 1.8864(13) . . yes
Si4 C33 1.9366(16) . . yes
Si4 C37 1.9362(15) . . yes
N1 C1 1.2821(16) . . yes
N2 C1 1.3944(17) . . yes
N2 C2 1.3907(18) . . yes
N2 C4 1.490(2) . . yes
N3 C1 1.3883(17) . . yes
N3 C3 1.3903(18) . . yes
N3 C8 1.485(2) . . yes
N4 C12 1.2848(16) . . yes
N5 C12 1.3946(16) . . yes
N5 C13 1.3930(18) . . yes
N5 C15 1.4939(19) . . yes
N6 C12 1.3936(19) . . yes
N6 C14 1.3906(17) . . yes
N6 C19 1.4841(19) . . yes
C2 C3 1.324(2) . . no
C4 C5 1.528(2) . . no
C4 C6 1.527(2) . . no
C4 C7 1.520(2) . . no
C8 C9 1.527(2) . . no
C8 C10 1.521(3) . . no
C8 C11 1.523(3) . . no
C13 C14 1.325(2) . . no
C15 C16 1.534(2) . . no
C15 C17 1.5326(18) . . no
C15 C18 1.523(2) . . no
C19 C20 1.531(2) . . no
C19 C21 1.527(2) . . no
C19 C22 1.527(2) . . no
C24 C25 1.532(2) . . no
C24 C26 1.549(2) . . no
C24 C27 1.526(2) . . no
C28 C29 1.532(2) . . no
C28 C30 1.537(2) . . no
C28 C31 1.537(3) . . no
C33 C34 1.537(2) . . no
C33 C35 1.5333(19) . . no
C33 C36 1.5380(19) . . no
C37 C38 1.5323(18) . . no
C37 C39 1.5476(17) . . no
C37 C40 1.540(2) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C5 H5A 0.9800 . . no
C5 H5B 0.9800 . . no
C5 H5C 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
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
C11 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C11 H11C 0.9800 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . 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
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 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
C23 H23A 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23C 0.9800 . . no
C25 H25A 0.9800 . . no
C25 H25B 0.9800 . . no
C25 H25C 0.9800 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C27 H27A 0.9800 . . no
C27 H27B 0.9800 . . no
C27 H27C 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
C32 H32A 0.9800 . . no
C32 H32B 0.9800 . . no
C32 H32C 0.9800 . . no
C34 H34A 0.9800 . . no
C34 H34B 0.9800 . . no
C34 H34C 0.9800 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C35 H35C 0.9800 . . no
C36 H36A 0.9800 . . no
C36 H36B 0.9800 . . no
C36 H36C 0.9800 . . no
C38 H38A 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38C 0.9800 . . no
C39 H39A 0.9800 . . no
C39 H39B 0.9800 . . no
C39 H39C 0.9800 . . no
C40 H40A 0.9800 . . no
C40 H40B 0.9800 . . no
C40 H40C 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
P2 P1 Si1 79.87(2) . . . yes
P2 P1 Si2 80.17(2) . . . yes
Si1 P1 Si2 106.69(2) . . . yes
P1 P2 P3 94.95(2) . . . yes
P1 P2 P4 94.26(2) . . . yes
P3 P2 P4 58.91(2) . . . yes
P2 P3 P4 60.35(2) . . . yes
P2 P3 Si1 81.35(2) . . . yes
P4 P3 Si1 107.01(2) . . . yes
P2 P4 P3 60.74(2) . . . yes
P2 P4 Si2 80.78(2) . . . yes
P3 P4 Si2 110.06(2) . . . yes
P1 Si1 P3 94.22(2) . . . yes
P1 Si1 Si3 105.94(2) . . . yes
P1 Si1 N1 123.63(4) . . . yes
P3 Si1 Si3 107.57(2) . . . yes
P3 Si1 N1 114.51(5) . . . yes
Si3 Si1 N1 109.32(5) . . . yes
P1 Si2 P4 92.52(2) . . . yes
P1 Si2 Si4 108.14(2) . . . yes
P1 Si2 N4 118.80(5) . . . yes
P4 Si2 Si4 103.80(2) . . . yes
P4 Si2 N4 124.07(5) . . . yes
Si4 Si2 N4 107.66(4) . . . yes
Si1 Si3 C23 100.51(5) . . . yes
Si1 Si3 C24 115.91(5) . . . yes
Si1 Si3 C28 114.06(5) . . . yes
C23 Si3 C24 105.36(7) . . . yes
C23 Si3 C28 106.91(7) . . . yes
C24 Si3 C28 112.51(6) . . . yes
Si2 Si4 C32 102.49(4) . . . yes
Si2 Si4 C33 112.33(4) . . . yes
Si2 Si4 C37 116.14(4) . . . yes
C32 Si4 C33 106.93(6) . . . yes
C32 Si4 C37 104.43(6) . . . yes
C33 Si4 C37 113.14(6) . . . yes
Si1 N1 C1 163.65(12) . . . yes
C1 N2 C2 108.89(12) . . . yes
C1 N2 C4 125.52(11) . . . yes
C2 N2 C4 123.47(12) . . . yes
C1 N3 C3 109.26(11) . . . yes
C1 N3 C8 124.34(10) . . . yes
C3 N3 C8 124.82(11) . . . yes
Si2 N4 C12 168.74(12) . . . yes
C12 N5 C13 108.97(12) . . . yes
C12 N5 C15 131.02(11) . . . yes
C13 N5 C15 118.47(11) . . . yes
C12 N6 C14 109.69(11) . . . yes
C12 N6 C19 125.83(10) . . . yes
C14 N6 C19 124.33(12) . . . yes
N1 C1 N2 127.19(12) . . . yes
N1 C1 N3 127.90(12) . . . yes
N2 C1 N3 104.89(10) . . . yes
N2 C2 C3 108.62(13) . . . yes
N3 C3 C2 108.35(12) . . . yes
N2 C4 C5 108.87(12) . . . yes
N2 C4 C6 108.25(12) . . . yes
N2 C4 C7 110.57(13) . . . yes
C5 C4 C6 109.83(14) . . . no
C5 C4 C7 108.29(12) . . . no
C6 C4 C7 111.02(13) . . . no
N3 C8 C9 109.51(12) . . . yes
N3 C8 C10 108.39(16) . . . yes
N3 C8 C11 108.92(12) . . . yes
C9 C8 C10 109.12(13) . . . no
C9 C8 C11 108.53(16) . . . no
C10 C8 C11 112.35(15) . . . no
N4 C12 N5 127.79(13) . . . yes
N4 C12 N6 127.70(12) . . . yes
N5 C12 N6 104.49(10) . . . yes
N5 C13 C14 108.90(12) . . . yes
N6 C14 C13 107.95(13) . . . yes
N5 C15 C16 108.59(11) . . . yes
N5 C15 C17 107.58(12) . . . yes
N5 C15 C18 112.53(11) . . . yes
C16 C15 C17 109.49(11) . . . no
C16 C15 C18 109.03(12) . . . no
C17 C15 C18 109.57(11) . . . no
N6 C19 C20 109.15(11) . . . yes
N6 C19 C21 109.71(11) . . . yes
N6 C19 C22 108.41(12) . . . yes
C20 C19 C21 107.80(13) . . . no
C20 C19 C22 108.65(12) . . . no
C21 C19 C22 113.06(11) . . . no
Si3 C24 C25 110.77(10) . . . yes
Si3 C24 C26 110.55(11) . . . yes
Si3 C24 C27 112.88(12) . . . yes
C25 C24 C26 105.38(13) . . . no
C25 C24 C27 107.49(13) . . . no
C26 C24 C27 109.47(14) . . . no
Si3 C28 C29 109.08(10) . . . yes
Si3 C28 C30 114.34(10) . . . yes
Si3 C28 C31 110.75(12) . . . yes
C29 C28 C30 107.51(14) . . . no
C29 C28 C31 107.51(13) . . . no
C30 C28 C31 107.39(13) . . . no
Si4 C33 C34 108.68(9) . . . yes
Si4 C33 C35 115.17(10) . . . yes
Si4 C33 C36 110.42(10) . . . yes
C34 C33 C35 107.37(12) . . . no
C34 C33 C36 107.24(11) . . . no
C35 C33 C36 107.65(11) . . . no
Si4 C37 C38 112.42(10) . . . yes
Si4 C37 C39 111.20(10) . . . yes
Si4 C37 C40 110.01(9) . . . yes
C38 C37 C39 107.85(11) . . . no
C38 C37 C40 109.00(12) . . . no
C39 C37 C40 106.13(12) . . . no
N2 C2 H2 126.00 . . . no
C3 C2 H2 126.00 . . . no
N3 C3 H3 126.00 . . . no
C2 C3 H3 126.00 . . . no
C4 C5 H5A 109.00 . . . no
C4 C5 H5B 109.00 . . . no
C4 C5 H5C 109.00 . . . no
H5A C5 H5B 109.00 . . . no
H5A C5 H5C 109.00 . . . no
H5B C5 H5C 109.00 . . . no
C4 C6 H6A 109.00 . . . no
C4 C6 H6B 109.00 . . . no
C4 C6 H6C 109.00 . . . no
H6A C6 H6B 109.00 . . . no
H6A C6 H6C 109.00 . . . no
H6B C6 H6C 109.00 . . . no
C4 C7 H7A 109.00 . . . no
C4 C7 H7B 109.00 . . . no
C4 C7 H7C 109.00 . . . no
H7A C7 H7B 109.00 . . . no
H7A C7 H7C 109.00 . . . no
H7B C7 H7C 109.00 . . . no
C8 C9 H9A 109.00 . . . no
C8 C9 H9B 109.00 . . . no
C8 C9 H9C 109.00 . . . no
H9A C9 H9B 109.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 109.00 . . . no
C8 C10 H10A 109.00 . . . no
C8 C10 H10B 109.00 . . . no
C8 C10 H10C 109.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 109.00 . . . no
H10B C10 H10C 109.00 . . . no
C8 C11 H11A 109.00 . . . no
C8 C11 H11B 109.00 . . . no
C8 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 110.00 . . . no
H11B C11 H11C 109.00 . . . no
N5 C13 H13 126.00 . . . no
C14 C13 H13 126.00 . . . no
N6 C14 H14 126.00 . . . no
C13 C14 H14 126.00 . . . no
C15 C16 H16A 109.00 . . . no
C15 C16 H16B 109.00 . . . no
C15 C16 H16C 109.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 109.00 . . . no
H16B C16 H16C 109.00 . . . no
C15 C17 H17A 109.00 . . . no
C15 C17 H17B 109.00 . . . no
C15 C17 H17C 109.00 . . . no
H17A C17 H17B 109.00 . . . no
H17A C17 H17C 109.00 . . . no
H17B C17 H17C 109.00 . . . no
C15 C18 H18A 109.00 . . . no
C15 C18 H18B 109.00 . . . no
C15 C18 H18C 109.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 109.00 . . . no
C19 C20 H20A 109.00 . . . no
C19 C20 H20B 109.00 . . . no
C19 C20 H20C 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 109.00 . . . no
C19 C21 H21A 109.00 . . . no
C19 C21 H21B 109.00 . . . no
C19 C21 H21C 109.00 . . . no
H21A C21 H21B 109.00 . . . no
H21A C21 H21C 109.00 . . . no
H21B C21 H21C 109.00 . . . no
C19 C22 H22A 109.00 . . . no
C19 C22 H22B 109.00 . . . no
C19 C22 H22C 109.00 . . . no
H22A C22 H22B 109.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . no
Si3 C23 H23A 109.00 . . . no
Si3 C23 H23B 109.00 . . . no
Si3 C23 H23C 109.00 . . . no
H23A C23 H23B 109.00 . . . no
H23A C23 H23C 109.00 . . . no
H23B C23 H23C 109.00 . . . no
C24 C25 H25A 109.00 . . . no
C24 C25 H25B 109.00 . . . no
C24 C25 H25C 109.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 109.00 . . . no
H25B C25 H25C 109.00 . . . no
C24 C26 H26A 109.00 . . . no
C24 C26 H26B 109.00 . . . no
C24 C26 H26C 109.00 . . . no
H26A C26 H26B 109.00 . . . no
H26A C26 H26C 109.00 . . . no
H26B C26 H26C 109.00 . . . no
C24 C27 H27A 109.00 . . . no
C24 C27 H27B 109.00 . . . no
C24 C27 H27C 109.00 . . . no
H27A C27 H27B 109.00 . . . no
H27A C27 H27C 109.00 . . . no
H27B C27 H27C 109.00 . . . no
C28 C29 H29A 109.00 . . . no
C28 C29 H29B 109.00 . . . no
C28 C29 H29C 109.00 . . . no
H29A C29 H29B 109.00 . . . no
H29A C29 H29C 109.00 . . . no
H29B C29 H29C 109.00 . . . no
C28 C30 H30A 109.00 . . . no
C28 C30 H30B 109.00 . . . no
C28 C30 H30C 109.00 . . . no
H30A C30 H30B 109.00 . . . no
H30A C30 H30C 109.00 . . . no
H30B C30 H30C 109.00 . . . no
C28 C31 H31A 109.00 . . . no
C28 C31 H31B 109.00 . . . no
C28 C31 H31C 109.00 . . . no
H31A C31 H31B 109.00 . . . no
H31A C31 H31C 109.00 . . . no
H31B C31 H31C 109.00 . . . no
Si4 C32 H32A 109.00 . . . no
Si4 C32 H32B 109.00 . . . no
Si4 C32 H32C 109.00 . . . no
H32A C32 H32B 109.00 . . . no
H32A C32 H32C 109.00 . . . no
H32B C32 H32C 109.00 . . . no
C33 C34 H34A 109.00 . . . no
C33 C34 H34B 109.00 . . . no
C33 C34 H34C 109.00 . . . no
H34A C34 H34B 109.00 . . . no
H34A C34 H34C 109.00 . . . no
H34B C34 H34C 109.00 . . . no
C33 C35 H35A 109.00 . . . no
C33 C35 H35B 109.00 . . . no
C33 C35 H35C 109.00 . . . no
H35A C35 H35B 109.00 . . . no
H35A C35 H35C 109.00 . . . no
H35B C35 H35C 109.00 . . . no
C33 C36 H36A 109.00 . . . no
C33 C36 H36B 109.00 . . . no
C33 C36 H36C 109.00 . . . no
H36A C36 H36B 109.00 . . . no
H36A C36 H36C 109.00 . . . no
H36B C36 H36C 109.00 . . . no
C37 C38 H38A 109.00 . . . no
C37 C38 H38B 109.00 . . . no
C37 C38 H38C 109.00 . . . no
H38A C38 H38B 109.00 . . . no
H38A C38 H38C 109.00 . . . no
H38B C38 H38C 109.00 . . . no
C37 C39 H39A 109.00 . . . no
C37 C39 H39B 109.00 . . . no
C37 C39 H39C 109.00 . . . no
H39A C39 H39B 109.00 . . . no
H39A C39 H39C 109.00 . . . no
H39B C39 H39C 109.00 . . . no
C37 C40 H40A 109.00 . . . no
C37 C40 H40B 109.00 . . . no
C37 C40 H40C 109.00 . . . no
H40A C40 H40B 109.00 . . . no
H40A C40 H40C 109.00 . . . no
H40B C40 H40C 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
Si1 P1 P2 P3 23.33(2) . . . . no
Si1 P1 P2 P4 82.44(2) . . . . no
Si2 P1 P2 P3 -85.76(2) . . . . no
Si2 P1 P2 P4 -26.64(2) . . . . no
Si1 P1 Si2 P4 -50.72(2) . . . . no
P2 P1 Si2 Si4 -79.92(2) . . . . no
Si1 P1 Si2 Si4 -156.13(2) . . . . no
P2 P1 Si2 N4 157.10(5) . . . . no
Si1 P1 Si2 N4 80.89(5) . . . . no
Si2 P1 Si1 Si3 163.21(2) . . . . no
P2 P1 Si1 N1 -146.12(6) . . . . no
Si2 P1 Si1 N1 -69.69(6) . . . . no
P2 P1 Si2 P4 25.49(2) . . . . no
P2 P1 Si1 P3 -22.85(2) . . . . no
Si2 P1 Si1 P3 53.58(2) . . . . no
P2 P1 Si1 Si3 86.78(2) . . . . no
P3 P2 P4 Si2 119.29(2) . . . . no
P1 P2 P4 Si2 26.07(2) . . . . no
P1 P2 P3 Si1 -23.29(2) . . . . no
P4 P2 P3 Si1 -115.28(2) . . . . no
P1 P2 P3 P4 91.99(2) . . . . no
P1 P2 P4 P3 -93.22(2) . . . . no
Si1 P3 P4 P2 69.20(2) . . . . no
Si1 P3 P4 Si2 2.79(3) . . . . no
P2 P3 P4 Si2 -66.42(2) . . . . no
P4 P3 Si1 N1 98.25(5) . . . . no
P2 P3 Si1 Si3 -84.77(2) . . . . no
P2 P3 Si1 P1 23.43(2) . . . . no
P4 P3 Si1 P1 -31.84(2) . . . . no
P4 P3 Si1 Si3 -140.03(2) . . . . no
P2 P3 Si1 N1 153.52(5) . . . . no
P3 P4 Si2 P1 27.77(3) . . . . no
P2 P4 Si2 P1 -26.32(2) . . . . no
P2 P4 Si2 N4 -154.04(5) . . . . no
P2 P4 Si2 Si4 83.05(2) . . . . no
P3 P4 Si2 Si4 137.15(2) . . . . no
P3 P4 Si2 N4 -99.95(5) . . . . no
N1 Si1 Si3 C28 112.68(7) . . . . no
N1 Si1 Si3 C23 -1.32(7) . . . . no
N1 Si1 Si3 C24 -114.25(7) . . . . no
P1 Si1 Si3 C23 133.95(5) . . . . no
P1 Si1 Si3 C24 21.03(5) . . . . no
P1 Si1 Si3 C28 -112.05(5) . . . . no
P3 Si1 Si3 C23 -126.21(5) . . . . no
P3 Si1 Si3 C24 120.86(5) . . . . no
P3 Si1 Si3 C28 -12.21(6) . . . . no
P1 Si2 Si4 C32 -133.60(5) . . . . no
P1 Si2 Si4 C33 -19.19(5) . . . . no
P1 Si2 Si4 C37 113.25(5) . . . . no
P4 Si2 Si4 C32 129.04(5) . . . . no
P4 Si2 Si4 C33 -116.55(5) . . . . no
P4 Si2 Si4 C37 15.89(5) . . . . no
N4 Si2 Si4 C32 -4.09(7) . . . . no
N4 Si2 Si4 C33 110.32(7) . . . . no
N4 Si2 Si4 C37 -117.24(7) . . . . no
Si1 Si3 C24 C25 41.97(11) . . . . no
Si1 Si3 C24 C26 158.40(9) . . . . no
Si1 Si3 C24 C27 -78.62(11) . . . . no
C23 Si3 C24 C25 -68.13(11) . . . . no
C23 Si3 C24 C26 48.30(12) . . . . no
C23 Si3 C24 C27 171.28(11) . . . . no
C28 Si3 C24 C25 175.75(10) . . . . no
C28 Si3 C24 C26 -67.83(12) . . . . no
C28 Si3 C24 C27 55.16(13) . . . . no
Si1 Si3 C28 C29 -53.76(11) . . . . no
Si1 Si3 C28 C30 66.63(13) . . . . no
Si1 Si3 C28 C31 -171.88(10) . . . . no
C23 Si3 C28 C29 56.39(12) . . . . no
C23 Si3 C28 C30 176.78(12) . . . . no
C23 Si3 C28 C31 -61.74(13) . . . . no
C24 Si3 C28 C29 171.58(10) . . . . no
C24 Si3 C28 C30 -68.03(14) . . . . no
C24 Si3 C28 C31 53.45(13) . . . . no
Si2 Si4 C33 C34 -55.33(9) . . . . no
Si2 Si4 C33 C35 65.14(10) . . . . no
Si2 Si4 C33 C36 -172.70(8) . . . . no
C32 Si4 C33 C34 56.34(10) . . . . no
C32 Si4 C33 C35 176.81(9) . . . . no
C32 Si4 C33 C36 -61.02(10) . . . . no
C37 Si4 C33 C34 170.76(8) . . . . no
C37 Si4 C33 C35 -68.77(11) . . . . no
C37 Si4 C33 C36 53.40(10) . . . . no
Si2 Si4 C37 C38 -80.83(10) . . . . no
Si2 Si4 C37 C39 158.13(9) . . . . no
Si2 Si4 C37 C40 40.85(9) . . . . no
C32 Si4 C37 C38 167.15(10) . . . . no
C32 Si4 C37 C39 46.11(11) . . . . no
C32 Si4 C37 C40 -71.17(10) . . . . no
C33 Si4 C37 C38 51.24(11) . . . . no
C33 Si4 C37 C39 -69.80(11) . . . . no
C33 Si4 C37 C40 172.92(8) . . . . no
C2 N2 C1 N1 -177.75(14) . . . . no
C4 N2 C1 N1 -13.9(2) . . . . no
C2 N2 C1 N3 0.55(15) . . . . no
C4 N2 C1 N3 164.37(12) . . . . no
C2 N2 C4 C7 -136.03(13) . . . . no
C1 N2 C2 C3 -0.27(17) . . . . no
C1 N2 C4 C5 -178.77(13) . . . . no
C2 N2 C4 C5 -17.19(18) . . . . no
C4 N2 C2 C3 -164.50(13) . . . . no
C1 N2 C4 C7 62.39(17) . . . . no
C1 N2 C4 C6 -59.42(18) . . . . no
C2 N2 C4 C6 102.16(15) . . . . no
C8 N3 C1 N1 11.4(2) . . . . no
C3 N3 C1 N1 177.65(14) . . . . no
C8 N3 C1 N2 -166.84(13) . . . . no
C8 N3 C3 C2 166.62(14) . . . . no
C3 N3 C1 N2 -0.62(15) . . . . no
C3 N3 C8 C11 126.62(15) . . . . no
C1 N3 C3 C2 0.48(17) . . . . no
C1 N3 C8 C9 172.18(14) . . . . no
C3 N3 C8 C9 8.1(2) . . . . no
C1 N3 C8 C10 53.24(18) . . . . no
C3 N3 C8 C10 -110.86(16) . . . . no
C1 N3 C8 C11 -69.27(18) . . . . no
C13 N5 C15 C17 -66.32(14) . . . . no
C13 N5 C12 N4 -177.97(13) . . . . no
C15 N5 C12 N4 16.8(2) . . . . no
C13 N5 C12 N6 0.32(13) . . . . no
C15 N5 C12 N6 -164.93(11) . . . . no
C13 N5 C15 C18 172.89(11) . . . . no
C12 N5 C13 C14 0.21(15) . . . . no
C12 N5 C15 C16 -143.81(13) . . . . no
C13 N5 C15 C16 52.09(15) . . . . no
C15 N5 C13 C14 167.59(12) . . . . no
C12 N5 C15 C18 -23.01(18) . . . . no
C12 N5 C15 C17 97.78(14) . . . . no
C19 N6 C12 N4 2.0(2) . . . . no
C14 N6 C12 N4 177.57(13) . . . . no
C14 N6 C12 N5 -0.72(13) . . . . no
C19 N6 C12 N5 -176.31(10) . . . . no
C19 N6 C14 C13 176.55(12) . . . . no
C12 N6 C19 C22 64.13(15) . . . . no
C14 N6 C19 C22 -110.85(14) . . . . no
C12 N6 C14 C13 0.88(15) . . . . no
C12 N6 C19 C20 -177.68(12) . . . . no
C14 N6 C19 C20 7.34(17) . . . . no
C12 N6 C19 C21 -59.77(16) . . . . no
C14 N6 C19 C21 125.26(13) . . . . no
N2 C2 C3 N3 -0.13(18) . . . . no
N5 C13 C14 N6 -0.66(16) . . . . 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)
#
C7 H7A N1 0.9800 2.5200 3.162(2) 123.00 . yes
C10 H10A N1 0.9800 2.4800 3.114(2) 122.00 . yes
C11 H11B N1 0.9800 2.6100 3.228(2) 122.00 . yes
C18 H18B N4 0.9800 2.5200 2.958(2) 107.00 . yes
C21 H21A N4 0.9800 2.5200 3.186(2) 125.00 . yes
C25 H25A P1 0.9800 2.8100 3.6965(18) 152.00 . yes
C29 H29A P3 0.9800 2.8700 3.7452(17) 149.00 . yes
C35 H35C P1 0.9800 2.7900 3.6774(16) 152.00 . yes
C40 H40C P4 0.9800 2.6100 3.5057(15) 153.00 . 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'
_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_9
_database_code_depnum_ccdc_archive 'CCDC 2059209'
loop_
_audit_author_name
_audit_author_address
'Philipp Frisch'
;TUM
Germany
;
_audit_update_record             
;
2021-01-27 deposited with the CCDC.	2021-05-20 downloaded from the CCDC.
;

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

_vrf_PLAT340_compound_2U         
;
PROBLEM:	Low Bond Precision on  C-C Bonds ..... 0.01043 Ang.            
RESPONSE: 
	Due to the strong disorder present in the structure, the precision
	of C-C bonds is reduced.
;

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H82 N6 Si4'
# 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            'C40 H82 N6 Si4'
_chemical_formula_iupac          ?
_chemical_formula_weight         759.47
_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                   10.4607(14)
_cell_length_b                   12.233(2)
_cell_length_c                   20.302(3)
_cell_angle_alpha                87.804(6)
_cell_angle_beta                 84.887(5)
_cell_angle_gamma                64.736(4)
_cell_volume                     2340.1(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9641
_cell_measurement_theta_min      2.7287
_cell_measurement_theta_max      25.3254
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear purple'

_exptl_crystal_size_max          0.296
_exptl_crystal_size_mid          0.279
_exptl_crystal_size_min          0.157
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    0.160
_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  0.6957
_exptl_absorpt_correction_T_max  0.7452

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             P. Frisch
scanspeed                           10 s per frame
dx                                  40 mm
2410 frames measured in 11 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            91859
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             8579
# number of observed reflections (> n sig(I))
_reflns_number_gt                7492
_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.,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'W=1/[Σ²(FO²)+(0.0573P)²+2.3265P] 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         8579
_refine_ls_number_parameters     887
_refine_ls_number_restraints     1033
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1499
_refine_ls_wR_factor_gt          0.1381
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.126
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.049

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

# 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 0.59932(15) 0.80091(6) 0.24987(7) 1.000 0.0304(2) d . . .
Si2 Si Uani 0.6600(4) 0.6040(3) 0.25955(18) 0.363(2) 0.0358(4) d DUP A 1
Si2B Si Uani 0.7300(4) 0.6009(3) 0.23825(18) 0.375(2) 0.0351(5) d DUP A 2
Si2C Si Uani 0.6960(6) 0.6024(4) 0.2587(3) 0.262(2) 0.0383(6) d DUP A 3
Si3 Si Uani 0.6582(4) 0.5346(4) 0.15294(18) 0.363(2) 0.0344(10) d DUP A 1
Si3B Si Uani 0.6463(4) 0.5462(4) 0.14524(18) 0.375(2) 0.0382(9) d DUP A 2
Si3C Si Uani 0.6943(4) 0.4704(3) 0.17660(18) 0.262(2) 0.0304(9) d DUP A 3
Si4 Si Uani 0.8017(4) 0.5413(4) 0.34902(18) 0.363(2) 0.0282(8) d DUP A 1
Si4B Si Uani 0.8336(4) 0.4749(4) 0.32686(17) 0.375(2) 0.0526(10) d DUP A 2
Si4C Si Uani 0.8139(5) 0.5461(5) 0.3563(2) 0.262(2) 0.0246(10) d DUP A 3
N1 N Uani 0.5199(4) 0.8820(4) 0.31739(17) 1.000 0.0409(11) d . . .
N2 N Uani 0.3058(4) 0.9653(4) 0.3869(2) 1.000 0.0451(12) d . . .
N3 N Uani 0.4627(5) 1.0413(4) 0.3930(2) 1.000 0.0542(16) d . . .
N4 N Uani 0.5968(5) 0.8823(4) 0.18574(19) 1.000 0.0428(12) d . . .
N5 N Uani 0.4955(5) 1.0392(4) 0.1055(2) 1.000 0.0536(14) d . . .
N6 N Uani 0.7262(5) 0.9667(4) 0.11182(19) 1.000 0.0410(13) d . . .
C1 C Uani 0.4383(5) 0.9532(4) 0.3613(2) 1.000 0.0401(14) d . . .
C2 C Uani 0.2522(7) 1.0622(6) 0.4329(3) 1.000 0.0665(19) d . . .
C3 C Uani 0.3450(7) 1.1047(6) 0.4373(3) 1.000 0.0654(19) d . . .
C4 C Uani 0.2333(6) 0.8914(6) 0.3720(3) 1.000 0.0545(19) d . . .
C5 C Uani 0.3308(6) 0.7573(5) 0.3841(3) 1.000 0.0539(17) d . . .
C6 C Uani 0.0972(7) 0.9255(7) 0.4158(3) 1.000 0.075(2) d . . .
C7 C Uani 0.1973(7) 0.9167(8) 0.2997(3) 1.000 0.081(3) d . . .
C8 C Uani 0.5837(9) 1.0717(7) 0.3776(3) 1.000 0.074(3) d . . .
C9 C Uani 0.5801(11) 1.1632(8) 0.4318(3) 1.000 0.112(4) d . . .
C10 C Uani 0.5582(9) 1.1336(7) 0.3073(4) 1.000 0.093(3) d . . .
C11 C Uani 0.7232(7) 0.9622(8) 0.3797(4) 1.000 0.088(3) d . . .
C12 C Uani 0.6053(5) 0.9562(4) 0.1399(2) 1.000 0.0367(14) d . . .
C13 C Uani 0.5511(9) 1.1030(6) 0.0641(3) 1.000 0.080(3) d . . .
C14 C Uani 0.6912(8) 1.0576(5) 0.0669(3) 1.000 0.062(2) d . . .
C15 C Uani 0.3421(8) 1.0782(7) 0.1240(4) 1.000 0.079(2) d . . .
C16 C Uani 0.3059(7) 0.9727(7) 0.1226(3) 1.000 0.079(2) d . . .
C17 C Uani 0.2613(9) 1.1670(8) 0.0728(5) 1.000 0.132(4) d . . .
C18 C Uani 0.2971(8) 1.1324(8) 0.1913(3) 1.000 0.106(3) d . . .
C19 C Uani 0.8764(6) 0.8873(5) 0.1290(3) 1.000 0.0461(17) d . . .
C20 C Uani 0.9788(8) 0.9228(7) 0.0820(3) 1.000 0.076(3) d . . .
C21 C Uani 0.9100(6) 0.7589(5) 0.1154(3) 1.000 0.0533(17) d . . .
C22 C Uani 0.8930(7) 0.9079(8) 0.2001(3) 1.000 0.070(2) d . . .
C23 C Uani 0.6190(10) 0.6553(8) 0.0884(4) 0.363(2) 0.0367(14) d DUP A 1
C23B C Uani 0.5879(11) 0.6728(8) 0.0837(4) 0.375(2) 0.0404(14) d DUP A 2
C23C C Uani 0.7839(11) 0.3074(7) 0.2005(5) 0.262(2) 0.0359(16) d DUP A 3
C24 C Uani 0.4894(7) 0.5036(7) 0.1565(4) 0.363(2) 0.0352(10) d DUP A 1
C24B C Uani 0.4712(7) 0.5297(6) 0.1681(4) 0.375(2) 0.0390(10) d DUP A 2
C24C C Uani 0.4986(7) 0.4918(7) 0.1744(4) 0.262(2) 0.0327(11) d DUP A 3
C25 C Uani 0.3552(8) 0.6154(8) 0.1715(5) 0.363(2) 0.0391(14) d DUP A 1
C25B C Uani 0.3689(9) 0.6220(8) 0.2158(5) 0.375(2) 0.0420(14) d DUP A 2
C25C C Uani 0.4035(12) 0.6166(8) 0.1525(7) 0.262(2) 0.0367(16) d DUP A 3
C26 C Uani 0.4805(10) 0.4393(9) 0.0962(4) 0.363(2) 0.0379(14) d DUP A 1
C26B C Uani 0.4035(10) 0.5261(8) 0.1054(4) 0.375(2) 0.0421(14) d DUP A 2
C26C C Uani 0.4903(11) 0.3956(9) 0.1328(6) 0.262(2) 0.0376(16) d DUP A 3
C27 C Uani 0.4980(11) 0.4187(9) 0.2182(4) 0.363(2) 0.0358(14) d DUP A 1
C27B C Uani 0.5106(11) 0.4023(8) 0.2019(5) 0.375(2) 0.0406(16) d DUP A 2
C27C C Uani 0.4404(11) 0.4795(10) 0.2472(5) 0.262(2) 0.0369(16) d DUP A 3
C28 C Uani 0.8348(7) 0.4065(7) 0.1186(4) 0.363(2) 0.0370(10) d DUP A 1
C28B C Uani 0.7945(9) 0.4129(7) 0.0959(4) 0.375(2) 0.0421(10) d DUP A 2
C28C C Uani 0.7900(9) 0.4796(7) 0.0921(4) 0.262(2) 0.0335(11) d DUP A 3
C29 C Uani 0.8366(11) 0.3809(10) 0.0432(4) 0.363(2) 0.0406(14) d DUP A 1
C29B C Uani 0.7475(11) 0.3994(8) 0.0267(4) 0.375(2) 0.0467(14) d DUP A 2
C29C C Uani 0.9521(10) 0.4393(12) 0.0997(7) 0.262(2) 0.0368(16) d DUP A 3
C30 C Uani 0.8782(11) 0.2973(8) 0.1657(5) 0.363(2) 0.0418(16) d DUP A 1
C30B C Uani 0.8564(11) 0.2997(8) 0.1394(5) 0.375(2) 0.0498(14) d DUP A 2
C30C C Uani 0.7087(13) 0.6006(8) 0.0579(5) 0.262(2) 0.0373(16) d DUP A 3
C31 C Uani 0.9479(9) 0.4634(9) 0.1180(5) 0.363(2) 0.0369(14) d DUP A 1
C31B C Uani 0.9106(10) 0.4647(9) 0.0767(6) 0.375(2) 0.0454(14) d DUP A 2
C31C C Uani 0.7941(15) 0.3677(10) 0.0513(5) 0.262(2) 0.0343(16) d DUP A 3
C32 C Uani 0.7205(10) 0.6645(8) 0.4152(4) 0.363(2) 0.0272(12) d DUP A 1
C32B C Uani 0.8806(11) 0.3115(7) 0.3042(5) 0.375(2) 0.0592(17) d DUP A 2
C32C C Uani 0.7383(12) 0.6827(8) 0.4136(5) 0.262(2) 0.0250(14) d DUP A 3
C33 C Uani 0.7858(7) 0.4035(6) 0.3913(3) 0.363(2) 0.0315(9) d DUP A 1
C33B C Uani 0.7125(7) 0.5032(7) 0.4070(3) 0.375(2) 0.0538(11) d DUP A 2
C33C C Uani 0.7865(8) 0.4203(7) 0.4054(4) 0.262(2) 0.0297(11) d DUP A 3
C34 C Uani 0.6296(9) 0.4527(8) 0.4234(5) 0.363(2) 0.0347(12) d DUP A 1
C34B C Uani 0.7915(12) 0.3957(9) 0.4548(5) 0.375(2) 0.0534(17) d DUP A 2
C34C C Uani 0.6304(10) 0.4394(11) 0.3978(6) 0.262(2) 0.0311(16) d DUP A 3
C35 C Uani 0.8204(11) 0.2975(8) 0.3439(4) 0.363(2) 0.0315(12) d DUP A 1
C35B C Uani 0.6709(12) 0.6279(8) 0.4384(5) 0.375(2) 0.0560(17) d DUP A 2
C35C C Uani 0.8923(11) 0.2905(7) 0.3835(5) 0.262(2) 0.0336(16) d DUP A 3
C36 C Uani 0.8856(10) 0.3562(8) 0.4514(4) 0.363(2) 0.0368(12) d DUP A 1
C36B C Uani 0.5707(10) 0.4905(11) 0.3924(5) 0.375(2) 0.0530(17) d DUP A 2
C36C C Uani 0.7989(13) 0.4336(10) 0.4828(4) 0.262(2) 0.0370(16) d DUP A 3
C37 C Uani 0.9976(7) 0.5124(7) 0.3286(4) 0.363(2) 0.0325(9) d DUP A 1
C37B C Uani 1.0071(8) 0.4867(9) 0.3440(4) 0.375(2) 0.0546(11) d DUP A 2
C37C C Uani 1.0148(7) 0.5034(8) 0.3360(4) 0.262(2) 0.0255(11) d DUP A 3
C38 C Uani 0.9957(10) 0.6401(7) 0.3215(5) 0.363(2) 0.0339(12) d DUP A 1
C38B C Uani 1.1115(10) 0.4251(11) 0.2836(5) 0.375(2) 0.0592(17) d DUP A 2
C38C C Uani 1.0193(12) 0.6118(10) 0.2956(6) 0.262(2) 0.0283(16) d DUP A 3
C39 C Uani 1.0954(9) 0.4519(9) 0.3868(4) 0.363(2) 0.0372(12) d DUP A 1
C39B C Uani 1.0780(11) 0.4123(12) 0.4061(5) 0.375(2) 0.0580(17) d DUP A 2
C39C C Uani 1.0934(10) 0.4942(10) 0.3998(5) 0.262(2) 0.0272(14) d DUP A 3
C40 C Uani 1.0705(10) 0.4418(9) 0.2651(4) 0.363(2) 0.0404(12) d DUP A 1
C40B C Uani 0.9934(12) 0.6159(9) 0.3486(6) 0.375(2) 0.0550(17) d DUP A 2
C40C C Uani 1.0940(11) 0.3885(9) 0.2947(6) 0.262(2) 0.0234(14) d DUP A 3
H2 H Uiso 0.16172 1.09146 0.45680 1.000 0.0800 c RU . .
H3 H Uiso 0.33522 1.16817 0.46574 1.000 0.0780 c RU . .
H5A H Uiso 0.27960 0.70797 0.37793 1.000 0.0810 c RU . .
H5B H Uiso 0.35972 0.74718 0.42937 1.000 0.0810 c RU . .
H5C H Uiso 0.41506 0.73153 0.35272 1.000 0.0810 c RU . .
H6A H Uiso 0.05341 0.87165 0.40681 1.000 0.1120 c RU . .
H6B H Uiso 0.03192 1.00925 0.40675 1.000 0.1120 c RU . .
H6C H Uiso 0.11826 0.91785 0.46231 1.000 0.1120 c RU . .
H7A H Uiso 0.15412 0.86459 0.28672 1.000 0.1210 c RU . .
H7B H Uiso 0.28429 0.90014 0.27121 1.000 0.1210 c RU . .
H7C H Uiso 0.13065 1.00161 0.29494 1.000 0.1210 c RU . .
H9A H Uiso 0.66699 1.17552 0.42557 1.000 0.1680 c RU . .
H9B H Uiso 0.57338 1.12992 0.47597 1.000 0.1680 c RU . .
H9C H Uiso 0.49763 1.24071 0.42730 1.000 0.1680 c RU . .
H10A H Uiso 0.62531 1.16938 0.29661 1.000 0.1400 c RU . .
H10B H Uiso 0.46100 1.19691 0.30770 1.000 0.1400 c RU . .
H10C H Uiso 0.57238 1.07279 0.27391 1.000 0.1400 c RU . .
H11A H Uiso 0.80095 0.98519 0.36678 1.000 0.1320 c RU . .
H11B H Uiso 0.72659 0.90093 0.34897 1.000 0.1320 c RU . .
H11C H Uiso 0.73306 0.92905 0.42463 1.000 0.1320 c RU . .
H13 H Uiso 0.49731 1.16949 0.03735 1.000 0.0950 c RU . .
H14 H Uiso 0.75438 1.08401 0.04223 1.000 0.0740 c RU . .
H16A H Uiso 0.32596 0.93994 0.07767 1.000 0.1180 c RU . .
H16B H Uiso 0.20500 0.99888 0.13641 1.000 0.1180 c RU . .
H16C H Uiso 0.36295 0.91017 0.15295 1.000 0.1180 c RU . .
H17A H Uiso 0.16189 1.17971 0.07780 1.000 0.1990 c RU . .
H17B H Uiso 0.30270 1.13515 0.02854 1.000 0.1990 c RU . .
H17C H Uiso 0.26663 1.24404 0.07872 1.000 0.1990 c RU . .
H18A H Uiso 0.19786 1.14811 0.20290 1.000 0.1590 c RU . .
H18B H Uiso 0.30705 1.20844 0.19181 1.000 0.1590 c RU . .
H18C H Uiso 0.35690 1.07618 0.22341 1.000 0.1590 c RU . .
H20A H Uiso 1.07599 0.87840 0.09468 1.000 0.1140 c RU . .
H20B H Uiso 0.95074 1.00985 0.08535 1.000 0.1140 c RU . .
H20C H Uiso 0.97391 0.90245 0.03633 1.000 0.1140 c RU . .
H21A H Uiso 1.00631 0.70721 0.12718 1.000 0.0800 c RU . .
H21B H Uiso 0.90355 0.74925 0.06826 1.000 0.0800 c RU . .
H21C H Uiso 0.84222 0.73576 0.14166 1.000 0.0800 c RU . .
H22A H Uiso 0.99188 0.86058 0.20991 1.000 0.1050 c RU . .
H22B H Uiso 0.83113 0.88266 0.22959 1.000 0.1050 c RU . .
H22C H Uiso 0.86688 0.99397 0.20699 1.000 0.1050 c RU . .
H23A H Uiso 0.58213 0.63339 0.05082 0.363(2) 0.0550 c RUP A 1
H23B H Uiso 0.70619 0.66351 0.07356 0.363(2) 0.0550 c RUP A 1
H23C H Uiso 0.54817 0.73214 0.10716 0.363(2) 0.0550 c RUP A 1
H23D H Uiso 0.53169 0.65793 0.05201 0.375(2) 0.0610 c RUP A 2
H23E H Uiso 0.67136 0.67738 0.06014 0.375(2) 0.0610 c RUP A 2
H23F H Uiso 0.53005 0.74918 0.10684 0.375(2) 0.0610 c RUP A 2
H23G H Uiso 0.80101 0.25671 0.16150 0.262(2) 0.0540 c RUP A 3
H23H H Uiso 0.72305 0.28896 0.23431 0.262(2) 0.0540 c RUP A 3
H23I H Uiso 0.87447 0.29119 0.21812 0.262(2) 0.0540 c RUP A 3
H25A H Uiso 0.27766 0.59254 0.18521 0.363(2) 0.0580 c RUP A 1
H25B H Uiso 0.33204 0.66623 0.13190 0.363(2) 0.0580 c RUP A 1
H25C H Uiso 0.36823 0.66035 0.20726 0.363(2) 0.0580 c RUP A 1
H25D H Uiso 0.33093 0.70130 0.19426 0.375(2) 0.0630 c RUP A 2
H25E H Uiso 0.41762 0.62522 0.25424 0.375(2) 0.0630 c RUP A 2
H25F H Uiso 0.29098 0.60006 0.23027 0.375(2) 0.0630 c RUP A 2
H25G H Uiso 0.31798 0.61611 0.13657 0.262(2) 0.0550 c RUP A 3
H25H H Uiso 0.45355 0.64267 0.11672 0.262(2) 0.0550 c RUP A 3
H25I H Uiso 0.37666 0.67261 0.18982 0.262(2) 0.0550 c RUP A 3
H26A H Uiso 0.39301 0.42778 0.10098 0.363(2) 0.0570 c RUP A 1
H26B H Uiso 0.56243 0.36043 0.09188 0.363(2) 0.0570 c RUP A 1
H26C H Uiso 0.48034 0.48794 0.05671 0.363(2) 0.0570 c RUP A 1
H26D H Uiso 0.32917 0.49813 0.11607 0.375(2) 0.0640 c RUP A 2
H26E H Uiso 0.47598 0.47051 0.07354 0.375(2) 0.0640 c RUP A 2
H26F H Uiso 0.36196 0.60724 0.08610 0.375(2) 0.0640 c RUP A 2
H26G H Uiso 0.39064 0.41315 0.12906 0.262(2) 0.0560 c RUP A 3
H26H H Uiso 0.53795 0.31649 0.15375 0.262(2) 0.0560 c RUP A 3
H26I H Uiso 0.53688 0.39476 0.08864 0.262(2) 0.0560 c RUP A 3
H27A H Uiso 0.41186 0.40512 0.22387 0.363(2) 0.0540 c RUP A 1
H27B H Uiso 0.50637 0.45734 0.25801 0.363(2) 0.0540 c RUP A 1
H27C H Uiso 0.58096 0.34117 0.21108 0.363(2) 0.0540 c RUP A 1
H27D H Uiso 0.42444 0.39853 0.22280 0.375(2) 0.0610 c RUP A 2
H27E H Uiso 0.57693 0.39059 0.23561 0.375(2) 0.0610 c RUP A 2
H27F H Uiso 0.55509 0.33865 0.16844 0.375(2) 0.0610 c RUP A 2
H27G H Uiso 0.34422 0.48500 0.24698 0.262(2) 0.0560 c RUP A 3
H27H H Uiso 0.43847 0.54469 0.27450 0.262(2) 0.0560 c RUP A 3
H27I H Uiso 0.50232 0.40126 0.26549 0.262(2) 0.0560 c RUP A 3
H29A H Uiso 0.92359 0.30957 0.02970 0.363(2) 0.0610 c RUP A 1
H29B H Uiso 0.83346 0.45091 0.01713 0.363(2) 0.0610 c RUP A 1
H29C H Uiso 0.75399 0.36612 0.03587 0.363(2) 0.0610 c RUP A 1
H29D H Uiso 0.82023 0.32693 0.00460 0.375(2) 0.0700 c RUP A 2
H29E H Uiso 0.73536 0.47071 -0.00031 0.375(2) 0.0700 c RUP A 2
H29F H Uiso 0.65750 0.39200 0.03265 0.375(2) 0.0700 c RUP A 2
H29G H Uiso 0.98957 0.48063 0.06648 0.262(2) 0.0550 c RUP A 3
H29H H Uiso 1.00332 0.35170 0.09337 0.262(2) 0.0550 c RUP A 3
H29I H Uiso 0.96442 0.46044 0.14403 0.262(2) 0.0550 c RUP A 3
H30A H Uiso 0.96199 0.22974 0.14570 0.363(2) 0.0630 c RUP A 1
H30B H Uiso 0.79990 0.27329 0.17363 0.363(2) 0.0630 c RUP A 1
H30C H Uiso 0.90022 0.31929 0.20774 0.363(2) 0.0630 c RUP A 1
H30D H Uiso 0.92080 0.23078 0.11191 0.375(2) 0.0750 c RUP A 2
H30E H Uiso 0.77916 0.28236 0.16065 0.375(2) 0.0750 c RUP A 2
H30F H Uiso 0.90862 0.31372 0.17337 0.375(2) 0.0750 c RUP A 2
H30G H Uiso 0.76698 0.60894 0.01916 0.262(2) 0.0560 c RUP A 3
H30H H Uiso 0.68702 0.66694 0.08879 0.262(2) 0.0560 c RUP A 3
H30I H Uiso 0.62022 0.60337 0.04376 0.262(2) 0.0560 c RUP A 3
H31A H Uiso 1.04408 0.39896 0.11111 0.363(2) 0.0550 c RUP A 1
H31B H Uiso 0.93720 0.50338 0.16036 0.363(2) 0.0550 c RUP A 1
H31C H Uiso 0.93122 0.52263 0.08208 0.363(2) 0.0550 c RUP A 1
H31D H Uiso 1.00107 0.39819 0.06180 0.375(2) 0.0680 c RUP A 2
H31E H Uiso 0.92318 0.50326 0.11553 0.375(2) 0.0680 c RUP A 2
H31F H Uiso 0.87832 0.52433 0.04114 0.375(2) 0.0680 c RUP A 2
H31G H Uiso 0.82338 0.37454 0.00464 0.262(2) 0.0510 c RUP A 3
H31H H Uiso 0.69950 0.36881 0.05489 0.262(2) 0.0510 c RUP A 3
H31I H Uiso 0.86185 0.29172 0.06940 0.262(2) 0.0510 c RUP A 3
H32A H Uiso 0.76000 0.63194 0.45745 0.363(2) 0.0410 c RUP A 1
H32B H Uiso 0.61740 0.69180 0.42016 0.363(2) 0.0410 c RUP A 1
H32C H Uiso 0.74251 0.73284 0.40202 0.363(2) 0.0410 c RUP A 1
H32D H Uiso 0.93381 0.25750 0.33878 0.375(2) 0.0890 c RUP A 2
H32E H Uiso 0.93865 0.29138 0.26196 0.375(2) 0.0890 c RUP A 2
H32F H Uiso 0.79333 0.30177 0.30016 0.375(2) 0.0890 c RUP A 2
H32G H Uiso 0.77479 0.65828 0.45722 0.262(2) 0.0380 c RUP A 3
H32H H Uiso 0.63459 0.71516 0.41807 0.262(2) 0.0380 c RUP A 3
H32I H Uiso 0.76665 0.74499 0.39513 0.262(2) 0.0380 c RUP A 3
H34A H Uiso 0.61708 0.38875 0.44989 0.363(2) 0.0520 c RUP A 1
H34B H Uiso 0.56365 0.47834 0.38855 0.363(2) 0.0520 c RUP A 1
H34C H Uiso 0.61036 0.52176 0.45191 0.363(2) 0.0520 c RUP A 1
H34D H Uiso 0.72295 0.38906 0.48904 0.375(2) 0.0800 c RUP A 2
H34E H Uiso 0.86345 0.41075 0.47559 0.375(2) 0.0800 c RUP A 2
H34F H Uiso 0.83730 0.32018 0.42952 0.375(2) 0.0800 c RUP A 2
H34G H Uiso 0.60531 0.38808 0.42958 0.262(2) 0.0470 c RUP A 3
H34H H Uiso 0.62298 0.41770 0.35275 0.262(2) 0.0470 c RUP A 3
H34I H Uiso 0.56554 0.52435 0.40613 0.262(2) 0.0470 c RUP A 3
H35A H Uiso 0.78736 0.23989 0.36518 0.363(2) 0.0460 c RUP A 1
H35B H Uiso 0.92317 0.25681 0.33310 0.363(2) 0.0460 c RUP A 1
H35C H Uiso 0.77281 0.32818 0.30324 0.363(2) 0.0460 c RUP A 1
H35D H Uiso 0.60102 0.63989 0.47616 0.375(2) 0.0840 c RUP A 2
H35E H Uiso 0.62993 0.69142 0.40553 0.375(2) 0.0840 c RUP A 2
H35F H Uiso 0.75541 0.63156 0.45352 0.375(2) 0.0840 c RUP A 2
H35G H Uiso 0.84525 0.23628 0.38987 0.262(2) 0.0500 c RUP A 3
H35H H Uiso 0.97420 0.26208 0.41015 0.262(2) 0.0500 c RUP A 3
H35I H Uiso 0.92436 0.29122 0.33672 0.262(2) 0.0500 c RUP A 3
H36A H Uiso 0.85940 0.29985 0.47862 0.363(2) 0.0560 c RUP A 1
H36B H Uiso 0.87363 0.42502 0.47851 0.363(2) 0.0560 c RUP A 1
H36C H Uiso 0.98489 0.31476 0.43387 0.363(2) 0.0560 c RUP A 1
H36D H Uiso 0.50848 0.50471 0.43321 0.375(2) 0.0800 c RUP A 2
H36E H Uiso 0.59604 0.40894 0.37596 0.375(2) 0.0800 c RUP A 2
H36F H Uiso 0.52138 0.55007 0.35898 0.375(2) 0.0800 c RUP A 2
H36G H Uiso 0.78182 0.37022 0.50766 0.262(2) 0.0560 c RUP A 3
H36H H Uiso 0.72833 0.51308 0.49848 0.262(2) 0.0560 c RUP A 3
H36I H Uiso 0.89415 0.42566 0.48947 0.262(2) 0.0560 c RUP A 3
H38A H Uiso 1.09295 0.63269 0.31976 0.363(2) 0.0510 c RUP A 1
H38B H Uiso 0.93986 0.69000 0.35948 0.363(2) 0.0510 c RUP A 1
H38C H Uiso 0.95297 0.67806 0.28068 0.363(2) 0.0510 c RUP A 1
H38D H Uiso 1.20481 0.42170 0.29011 0.375(2) 0.0900 c RUP A 2
H38E H Uiso 1.07605 0.47176 0.24356 0.375(2) 0.0900 c RUP A 2
H38F H Uiso 1.11964 0.34295 0.27878 0.375(2) 0.0900 c RUP A 2
H38G H Uiso 1.11085 0.61430 0.29888 0.262(2) 0.0430 c RUP A 3
H38H H Uiso 0.94275 0.68706 0.31308 0.262(2) 0.0430 c RUP A 3
H38I H Uiso 1.00702 0.60258 0.24911 0.262(2) 0.0430 c RUP A 3
H39A H Uiso 1.17747 0.47143 0.38196 0.363(2) 0.0560 c RUP A 1
H39B H Uiso 1.12816 0.36407 0.38520 0.363(2) 0.0560 c RUP A 1
H39C H Uiso 1.04150 0.48279 0.42922 0.363(2) 0.0560 c RUP A 1
H39D H Uiso 1.17259 0.40991 0.40747 0.375(2) 0.0870 c RUP A 2
H39E H Uiso 1.08638 0.32969 0.40305 0.375(2) 0.0870 c RUP A 2
H39F H Uiso 1.01942 0.45075 0.44635 0.375(2) 0.0870 c RUP A 2
H39G H Uiso 1.19335 0.47475 0.38725 0.262(2) 0.0410 c RUP A 3
H39H H Uiso 1.08668 0.43046 0.42872 0.262(2) 0.0410 c RUP A 3
H39I H Uiso 1.04914 0.57158 0.42338 0.262(2) 0.0410 c RUP A 3
H40A H Uiso 1.16558 0.43915 0.25718 0.363(2) 0.0600 c RUP A 1
H40B H Uiso 1.01465 0.48170 0.22783 0.363(2) 0.0600 c RUP A 1
H40C H Uiso 1.07809 0.35924 0.26968 0.363(2) 0.0600 c RUP A 1
H40D H Uiso 1.08546 0.61678 0.33555 0.375(2) 0.0830 c RUP A 2
H40E H Uiso 0.96278 0.64502 0.39411 0.375(2) 0.0830 c RUP A 2
H40F H Uiso 0.92332 0.66846 0.31891 0.375(2) 0.0830 c RUP A 2
H40G H Uiso 1.19175 0.37728 0.28310 0.262(2) 0.0350 c RUP A 3
H40H H Uiso 1.04639 0.39579 0.25425 0.262(2) 0.0350 c RUP A 3
H40I H Uiso 1.09453 0.31878 0.32035 0.262(2) 0.0350 c RUP A 3


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

# 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 2.219(3) . . yes
Si1 Si2B 2.246(3) . . yes
Si1 Si2C 2.203(5) . . yes
Si1 N1 1.659(4) . . yes
Si1 N4 1.604(4) . . yes
Si2 Si3 2.360(5) . . yes
Si2 Si4 2.343(6) . . yes
Si2B Si3B 2.382(6) . . yes
Si2B Si4B 2.344(5) . . yes
Si2C Si3C 2.371(7) . . yes
Si2C Si4C 2.351(8) . . yes
Si3 C23 1.870(9) . . yes
Si3 C24 1.953(9) . . yes
Si3 C28 1.933(9) . . yes
Si3B C23B 1.874(9) . . yes
Si3B C24B 1.941(9) . . yes
Si3B C28B 1.938(9) . . yes
Si3C C23C 1.871(9) . . yes
Si3C C24C 1.954(9) . . yes
Si3C C28C 1.932(9) . . yes
Si4 C32 1.912(9) . . yes
Si4 C33 1.926(8) . . yes
Si4 C37 1.933(9) . . yes
Si4B C32B 1.908(9) . . yes
Si4B C33B 1.917(8) . . yes
Si4B C37B 1.943(11) . . yes
Si4C C32C 1.905(11) . . yes
Si4C C33C 1.911(10) . . yes
Si4C C37C 1.945(10) . . yes
N1 C1 1.254(6) . . yes
N2 C1 1.384(7) . . yes
N2 C2 1.420(8) . . yes
N2 C4 1.460(8) . . yes
N3 C1 1.399(7) . . yes
N3 C3 1.403(8) . . yes
N3 C8 1.470(11) . . yes
N4 C12 1.296(6) . . yes
N5 C12 1.390(7) . . yes
N5 C13 1.380(9) . . yes
N5 C15 1.482(11) . . yes
N6 C12 1.395(8) . . yes
N6 C14 1.355(7) . . yes
N6 C19 1.518(8) . . yes
C2 C3 1.293(11) . . no
C4 C5 1.542(9) . . no
C4 C6 1.513(10) . . no
C4 C7 1.535(9) . . no
C8 C9 1.586(11) . . no
C8 C10 1.579(10) . . no
C8 C11 1.505(12) . . no
C13 C14 1.333(13) . . no
C15 C16 1.494(11) . . no
C15 C17 1.504(13) . . no
C15 C18 1.489(10) . . no
C19 C20 1.559(10) . . no
C19 C21 1.487(8) . . no
C19 C22 1.512(9) . . no
C24 C25 1.500(12) . . no
C24 C26 1.511(12) . . no
C24 C27 1.580(12) . . no
C24B C25B 1.492(12) . . no
C24B C26B 1.522(12) . . no
C24B C27B 1.578(12) . . no
C24C C25C 1.500(12) . . no
C24C C26C 1.511(14) . . no
C24C C27C 1.574(13) . . no
C28 C29 1.571(12) . . no
C28 C30 1.538(12) . . no
C28 C31 1.608(13) . . no
C28B C29B 1.566(12) . . no
C28B C30B 1.536(12) . . no
C28B C31B 1.607(15) . . no
C28C C29C 1.571(16) . . no
C28C C30C 1.532(12) . . no
C28C C31C 1.610(14) . . no
C33 C34 1.568(13) . . no
C33 C35 1.540(11) . . no
C33 C36 1.603(12) . . no
C33B C34B 1.572(13) . . no
C33B C35B 1.543(12) . . no
C33B C36B 1.610(14) . . no
C33C C34C 1.569(15) . . no
C33C C35C 1.553(11) . . no
C33C C36C 1.608(12) . . no
C37 C38 1.555(12) . . no
C37 C39 1.579(12) . . no
C37 C40 1.529(12) . . no
C37B C38B 1.547(14) . . no
C37B C39B 1.572(14) . . no
C37B C40B 1.531(14) . . no
C37C C38C 1.548(15) . . no
C37C C39C 1.570(13) . . no
C37C C40C 1.529(14) . . no
C2 H2 0.9500 . . no
C3 H3 0.9500 . . no
C5 H5A 0.9800 . . no
C5 H5B 0.9800 . . no
C5 H5C 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
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
C11 H11A 0.9800 . . no
C11 H11B 0.9800 . . no
C11 H11C 0.9800 . . no
C13 H13 0.9500 . . no
C14 H14 0.9500 . . 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
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 H22A 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
C23 H23A 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23C 0.9800 . . no
C23B H23D 0.9800 . . no
C23B H23E 0.9800 . . no
C23B H23F 0.9800 . . no
C23C H23G 0.9800 . . no
C23C H23H 0.9800 . . no
C23C H23I 0.9800 . . no
C25 H25A 0.9800 . . no
C25 H25B 0.9800 . . no
C25 H25C 0.9800 . . no
C25B H25D 0.9800 . . no
C25B H25E 0.9800 . . no
C25B H25F 0.9800 . . no
C25C H25G 0.9800 . . no
C25C H25H 0.9800 . . no
C25C H25I 0.9800 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C26B H26D 0.9800 . . no
C26B H26E 0.9800 . . no
C26B H26F 0.9800 . . no
C26C H26G 0.9800 . . no
C26C H26H 0.9800 . . no
C26C H26I 0.9800 . . no
C27 H27A 0.9800 . . no
C27 H27B 0.9800 . . no
C27 H27C 0.9800 . . no
C27B H27D 0.9800 . . no
C27B H27E 0.9800 . . no
C27B H27F 0.9800 . . no
C27C H27G 0.9800 . . no
C27C H27H 0.9800 . . no
C27C H27I 0.9800 . . no
C29 H29A 0.9800 . . no
C29 H29B 0.9800 . . no
C29 H29C 0.9800 . . no
C29B H29D 0.9800 . . no
C29B H29E 0.9800 . . no
C29B H29F 0.9800 . . no
C29C H29G 0.9800 . . no
C29C H29H 0.9800 . . no
C29C H29I 0.9800 . . no
C30 H30A 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30C 0.9800 . . no
C30B H30D 0.9800 . . no
C30B H30E 0.9800 . . no
C30B H30F 0.9800 . . no
C30C H30G 0.9800 . . no
C30C H30H 0.9800 . . no
C30C H30I 0.9800 . . no
C31 H31A 0.9800 . . no
C31 H31B 0.9800 . . no
C31 H31C 0.9800 . . no
C31B H31D 0.9800 . . no
C31B H31E 0.9800 . . no
C31B H31F 0.9800 . . no
C31C H31G 0.9800 . . no
C31C H31H 0.9800 . . no
C31C H31I 0.9800 . . no
C32 H32A 0.9800 . . no
C32 H32B 0.9800 . . no
C32 H32C 0.9800 . . no
C32B H32D 0.9800 . . no
C32B H32E 0.9800 . . no
C32B H32F 0.9800 . . no
C32C H32G 0.9800 . . no
C32C H32H 0.9800 . . no
C32C H32I 0.9800 . . no
C34 H34A 0.9800 . . no
C34 H34B 0.9800 . . no
C34 H34C 0.9800 . . no
C34B H34D 0.9800 . . no
C34B H34E 0.9800 . . no
C34B H34F 0.9800 . . no
C34C H34G 0.9800 . . no
C34C H34H 0.9800 . . no
C34C H34I 0.9800 . . no
C35 H35A 0.9800 . . no
C35 H35B 0.9800 . . no
C35 H35C 0.9800 . . no
C35B H35D 0.9800 . . no
C35B H35E 0.9800 . . no
C35B H35F 0.9800 . . no
C35C H35G 0.9800 . . no
C35C H35H 0.9800 . . no
C35C H35I 0.9800 . . no
C36 H36A 0.9800 . . no
C36 H36B 0.9800 . . no
C36 H36C 0.9800 . . no
C36B H36D 0.9800 . . no
C36B H36E 0.9800 . . no
C36B H36F 0.9800 . . no
C36C H36G 0.9800 . . no
C36C H36H 0.9800 . . no
C36C H36I 0.9800 . . no
C38 H38A 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38C 0.9800 . . no
C38B H38D 0.9800 . . no
C38B H38E 0.9800 . . no
C38B H38F 0.9800 . . no
C38C H38G 0.9800 . . no
C38C H38H 0.9800 . . no
C38C H38I 0.9800 . . no
C39 H39A 0.9800 . . no
C39 H39B 0.9800 . . no
C39 H39C 0.9800 . . no
C39B H39D 0.9800 . . no
C39B H39E 0.9800 . . no
C39B H39F 0.9800 . . no
C39C H39G 0.9800 . . no
C39C H39H 0.9800 . . no
C39C H39I 0.9800 . . no
C40 H40A 0.9800 . . no
C40 H40B 0.9800 . . no
C40 H40C 0.9800 . . no
C40B H40D 0.9800 . . no
C40B H40E 0.9800 . . no
C40B H40F 0.9800 . . no
C40C H40G 0.9800 . . no
C40C H40H 0.9800 . . no
C40C H40I 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 N1 115.43(19) . . . yes
Si2 Si1 N4 130.70(19) . . . yes
Si2B Si1 N1 129.98(18) . . . yes
Si2B Si1 N4 116.41(19) . . . yes
Si2C Si1 N1 118.2(2) . . . yes
Si2C Si1 N4 128.7(2) . . . yes
N1 Si1 N4 113.1(2) . . . yes
Si1 Si2 Si3 106.28(18) . . . yes
Si1 Si2 Si4 105.27(19) . . . yes
Si3 Si2 Si4 138.3(2) . . . yes
Si1 Si2B Si3B 104.97(19) . . . yes
Si1 Si2B Si4B 122.64(19) . . . yes
Si3B Si2B Si4B 126.3(2) . . . yes
Si1 Si2C Si3C 124.0(3) . . . yes
Si1 Si2C Si4C 109.3(3) . . . yes
Si3C Si2C Si4C 126.6(3) . . . yes
Si2 Si3 C23 113.1(3) . . . yes
Si2 Si3 C24 105.2(3) . . . yes
Si2 Si3 C28 115.2(3) . . . yes
C23 Si3 C24 101.9(5) . . . yes
C23 Si3 C28 103.9(4) . . . yes
C24 Si3 C28 116.9(4) . . . yes
Si2B Si3B C23B 110.7(4) . . . yes
Si2B Si3B C24B 112.1(3) . . . yes
Si2B Si3B C28B 112.3(4) . . . yes
C23B Si3B C24B 101.3(5) . . . yes
C23B Si3B C28B 103.9(4) . . . yes
C24B Si3B C28B 115.6(4) . . . yes
Si2C Si3C C23C 112.8(4) . . . yes
Si2C Si3C C24C 107.4(3) . . . yes
Si2C Si3C C28C 114.8(4) . . . yes
C23C Si3C C24C 101.0(5) . . . yes
C23C Si3C C28C 104.3(4) . . . yes
C24C Si3C C28C 115.7(4) . . . yes
Si2 Si4 C32 107.7(4) . . . yes
Si2 Si4 C33 109.9(3) . . . yes
Si2 Si4 C37 115.2(3) . . . yes
C32 Si4 C33 103.6(4) . . . yes
C32 Si4 C37 108.1(5) . . . yes
C33 Si4 C37 111.6(4) . . . yes
Si2B Si4B C32B 109.1(4) . . . yes
Si2B Si4B C33B 115.0(3) . . . yes
Si2B Si4B C37B 110.0(3) . . . yes
C32B Si4B C33B 104.5(4) . . . yes
C32B Si4B C37B 108.3(5) . . . yes
C33B Si4B C37B 109.7(4) . . . yes
Si2C Si4C C32C 107.9(4) . . . yes
Si2C Si4C C33C 114.6(4) . . . yes
Si2C Si4C C37C 109.7(3) . . . yes
C32C Si4C C33C 105.5(4) . . . yes
C32C Si4C C37C 108.0(5) . . . yes
C33C Si4C C37C 110.9(5) . . . yes
Si1 N1 C1 168.1(4) . . . yes
C1 N2 C2 107.4(5) . . . yes
C1 N2 C4 127.5(4) . . . yes
C2 N2 C4 125.1(5) . . . yes
C1 N3 C3 108.6(5) . . . yes
C1 N3 C8 125.9(5) . . . yes
C3 N3 C8 125.2(5) . . . yes
Si1 N4 C12 170.2(5) . . . yes
C12 N5 C13 107.5(6) . . . yes
C12 N5 C15 125.6(5) . . . yes
C13 N5 C15 124.5(6) . . . yes
C12 N6 C14 110.7(5) . . . yes
C12 N6 C19 124.8(4) . . . yes
C14 N6 C19 124.6(6) . . . yes
N1 C1 N2 128.5(5) . . . yes
N1 C1 N3 125.8(5) . . . yes
N2 C1 N3 105.7(4) . . . yes
N2 C2 C3 109.8(6) . . . yes
N3 C3 C2 108.5(6) . . . yes
N2 C4 C5 109.2(5) . . . yes
N2 C4 C6 111.0(5) . . . yes
N2 C4 C7 106.9(5) . . . yes
C5 C4 C6 108.6(5) . . . no
C5 C4 C7 112.4(6) . . . no
C6 C4 C7 108.9(6) . . . no
N3 C8 C9 108.8(6) . . . yes
N3 C8 C10 104.3(7) . . . yes
N3 C8 C11 111.9(6) . . . yes
C9 C8 C10 111.1(6) . . . no
C9 C8 C11 107.1(7) . . . no
C10 C8 C11 113.6(6) . . . no
N4 C12 N5 127.3(5) . . . yes
N4 C12 N6 128.2(5) . . . yes
N5 C12 N6 104.5(4) . . . yes
N5 C13 C14 110.2(6) . . . yes
N6 C14 C13 106.8(7) . . . yes
N5 C15 C16 110.1(6) . . . yes
N5 C15 C17 107.9(7) . . . yes
N5 C15 C18 112.9(7) . . . yes
C16 C15 C17 107.5(7) . . . no
C16 C15 C18 107.7(7) . . . no
C17 C15 C18 110.6(7) . . . no
N6 C19 C20 107.6(5) . . . yes
N6 C19 C21 109.3(5) . . . yes
N6 C19 C22 110.0(5) . . . yes
C20 C19 C21 107.5(5) . . . no
C20 C19 C22 109.8(6) . . . no
C21 C19 C22 112.5(5) . . . no
Si3 C24 C25 112.5(6) . . . yes
Si3 C24 C26 113.8(6) . . . yes
Si3 C24 C27 106.5(6) . . . yes
C25 C24 C26 111.3(8) . . . no
C25 C24 C27 104.4(7) . . . no
C26 C24 C27 107.6(7) . . . no
Si3B C24B C25B 114.5(6) . . . yes
Si3B C24B C26B 109.8(6) . . . yes
Si3B C24B C27B 107.7(6) . . . yes
C25B C24B C26B 111.8(7) . . . no
C25B C24B C27B 106.9(7) . . . no
C26B C24B C27B 105.7(7) . . . no
Si3C C24C C25C 111.8(7) . . . yes
Si3C C24C C26C 111.3(6) . . . yes
Si3C C24C C27C 108.0(6) . . . yes
C25C C24C C26C 111.8(8) . . . no
C25C C24C C27C 105.5(8) . . . no
C26C C24C C27C 108.0(8) . . . no
Si3 C28 C29 112.9(6) . . . yes
Si3 C28 C30 110.0(6) . . . yes
Si3 C28 C31 104.3(6) . . . yes
C29 C28 C30 117.1(7) . . . no
C29 C28 C31 102.2(7) . . . no
C30 C28 C31 109.3(8) . . . no
Si3B C28B C29B 111.1(6) . . . yes
Si3B C28B C30B 111.1(6) . . . yes
Si3B C28B C31B 102.1(6) . . . yes
C29B C28B C30B 118.2(7) . . . no
C29B C28B C31B 102.4(8) . . . no
C30B C28B C31B 110.5(8) . . . no
Si3C C28C C29C 110.0(7) . . . yes
Si3C C28C C30C 111.1(7) . . . yes
Si3C C28C C31C 103.6(7) . . . yes
C29C C28C C30C 117.8(9) . . . no
C29C C28C C31C 101.3(9) . . . no
C30C C28C C31C 111.7(8) . . . no
Si4 C33 C34 105.2(5) . . . yes
Si4 C33 C35 113.7(5) . . . yes
Si4 C33 C36 110.9(6) . . . yes
C34 C33 C35 111.8(7) . . . no
C34 C33 C36 106.0(6) . . . no
C35 C33 C36 109.0(6) . . . no
Si4B C33B C34B 106.4(6) . . . yes
Si4B C33B C35B 113.9(6) . . . yes
Si4B C33B C36B 109.2(5) . . . yes
C34B C33B C35B 112.6(7) . . . no
C34B C33B C36B 105.4(8) . . . no
C35B C33B C36B 109.1(8) . . . no
Si4C C33C C34C 107.0(6) . . . yes
Si4C C33C C35C 114.4(6) . . . yes
Si4C C33C C36C 110.2(6) . . . yes
C34C C33C C35C 110.1(8) . . . no
C34C C33C C36C 106.9(8) . . . no
C35C C33C C36C 108.0(7) . . . no
Si4 C37 C38 105.2(6) . . . yes
Si4 C37 C39 114.0(6) . . . yes
Si4 C37 C40 116.1(6) . . . yes
C38 C37 C39 104.1(7) . . . no
C38 C37 C40 108.2(7) . . . no
C39 C37 C40 108.4(7) . . . no
Si4B C37B C38B 104.4(6) . . . yes
Si4B C37B C39B 113.5(7) . . . yes
Si4B C37B C40B 114.8(7) . . . yes
C38B C37B C39B 105.9(8) . . . no
C38B C37B C40B 108.0(8) . . . no
C39B C37B C40B 109.6(8) . . . no
Si4C C37C C38C 104.7(7) . . . yes
Si4C C37C C39C 112.3(6) . . . yes
Si4C C37C C40C 114.4(7) . . . yes
C38C C37C C39C 106.6(8) . . . no
C38C C37C C40C 108.7(8) . . . no
C39C C37C C40C 109.8(8) . . . no
N2 C2 H2 125.00 . . . no
C3 C2 H2 125.00 . . . no
N3 C3 H3 126.00 . . . no
C2 C3 H3 126.00 . . . no
C4 C5 H5A 109.00 . . . no
C4 C5 H5B 109.00 . . . no
C4 C5 H5C 109.00 . . . no
H5A C5 H5B 109.00 . . . no
H5A C5 H5C 109.00 . . . no
H5B C5 H5C 109.00 . . . no
C4 C6 H6A 110.00 . . . no
C4 C6 H6B 109.00 . . . no
C4 C6 H6C 109.00 . . . no
H6A C6 H6B 110.00 . . . no
H6A C6 H6C 109.00 . . . no
H6B C6 H6C 109.00 . . . no
C4 C7 H7A 110.00 . . . no
C4 C7 H7B 109.00 . . . no
C4 C7 H7C 109.00 . . . no
H7A C7 H7B 109.00 . . . no
H7A C7 H7C 109.00 . . . no
H7B C7 H7C 109.00 . . . no
C8 C9 H9A 109.00 . . . no
C8 C9 H9B 109.00 . . . no
C8 C9 H9C 109.00 . . . no
H9A C9 H9B 110.00 . . . no
H9A C9 H9C 109.00 . . . no
H9B C9 H9C 109.00 . . . no
C8 C10 H10A 110.00 . . . no
C8 C10 H10B 109.00 . . . no
C8 C10 H10C 109.00 . . . no
H10A C10 H10B 110.00 . . . no
H10A C10 H10C 109.00 . . . no
H10B C10 H10C 109.00 . . . no
C8 C11 H11A 109.00 . . . no
C8 C11 H11B 109.00 . . . no
C8 C11 H11C 110.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 109.00 . . . no
H11B C11 H11C 109.00 . . . no
N5 C13 H13 125.00 . . . no
C14 C13 H13 125.00 . . . no
N6 C14 H14 127.00 . . . no
C13 C14 H14 127.00 . . . no
C15 C16 H16A 110.00 . . . no
C15 C16 H16B 109.00 . . . no
C15 C16 H16C 109.00 . . . no
H16A C16 H16B 110.00 . . . no
H16A C16 H16C 110.00 . . . no
H16B C16 H16C 109.00 . . . no
C15 C17 H17A 109.00 . . . no
C15 C17 H17B 109.00 . . . no
C15 C17 H17C 109.00 . . . no
H17A C17 H17B 109.00 . . . no
H17A C17 H17C 109.00 . . . no
H17B C17 H17C 109.00 . . . no
C15 C18 H18A 109.00 . . . no
C15 C18 H18B 109.00 . . . no
C15 C18 H18C 109.00 . . . no
H18A C18 H18B 110.00 . . . no
H18A C18 H18C 110.00 . . . no
H18B C18 H18C 109.00 . . . no
C19 C20 H20A 110.00 . . . no
C19 C20 H20B 109.00 . . . no
C19 C20 H20C 109.00 . . . no
H20A C20 H20B 110.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 109.00 . . . no
C19 C21 H21A 109.00 . . . no
C19 C21 H21B 109.00 . . . no
C19 C21 H21C 109.00 . . . no
H21A C21 H21B 109.00 . . . no
H21A C21 H21C 110.00 . . . no
H21B C21 H21C 109.00 . . . no
C19 C22 H22A 110.00 . . . no
C19 C22 H22B 110.00 . . . no
C19 C22 H22C 109.00 . . . no
H22A C22 H22B 109.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . no
Si3 C23 H23A 109.00 . . . no
Si3 C23 H23B 109.00 . . . no
Si3 C23 H23C 109.00 . . . no
H23A C23 H23B 110.00 . . . no
H23A C23 H23C 110.00 . . . no
H23B C23 H23C 110.00 . . . no
Si3B C23B H23D 109.00 . . . no
Si3B C23B H23E 109.00 . . . no
Si3B C23B H23F 109.00 . . . no
H23D C23B H23E 110.00 . . . no
H23D C23B H23F 109.00 . . . no
H23E C23B H23F 110.00 . . . no
Si3C C23C H23G 109.00 . . . no
Si3C C23C H23H 109.00 . . . no
Si3C C23C H23I 109.00 . . . no
H23G C23C H23H 109.00 . . . no
H23G C23C H23I 109.00 . . . no
H23H C23C H23I 110.00 . . . no
C24 C25 H25A 109.00 . . . no
C24 C25 H25B 110.00 . . . no
C24 C25 H25C 109.00 . . . no
H25A C25 H25B 109.00 . . . no
H25A C25 H25C 109.00 . . . no
H25B C25 H25C 110.00 . . . no
C24B C25B H25D 109.00 . . . no
C24B C25B H25E 109.00 . . . no
C24B C25B H25F 109.00 . . . no
H25D C25B H25E 109.00 . . . no
H25D C25B H25F 109.00 . . . no
H25E C25B H25F 109.00 . . . no
C24C C25C H25G 109.00 . . . no
C24C C25C H25H 109.00 . . . no
C24C C25C H25I 110.00 . . . no
H25G C25C H25H 109.00 . . . no
H25G C25C H25I 109.00 . . . no
H25H C25C H25I 109.00 . . . no
C24 C26 H26A 109.00 . . . no
C24 C26 H26B 109.00 . . . no
C24 C26 H26C 109.00 . . . no
H26A C26 H26B 109.00 . . . no
H26A C26 H26C 110.00 . . . no
H26B C26 H26C 109.00 . . . no
C24B C26B H26D 110.00 . . . no
C24B C26B H26E 109.00 . . . no
C24B C26B H26F 109.00 . . . no
H26D C26B H26E 109.00 . . . no
H26D C26B H26F 109.00 . . . no
H26E C26B H26F 109.00 . . . no
C24C C26C H26G 109.00 . . . no
C24C C26C H26H 109.00 . . . no
C24C C26C H26I 109.00 . . . no
H26G C26C H26H 109.00 . . . no
H26G C26C H26I 109.00 . . . no
H26H C26C H26I 109.00 . . . no
C24 C27 H27A 109.00 . . . no
C24 C27 H27B 109.00 . . . no
C24 C27 H27C 110.00 . . . no
H27A C27 H27B 109.00 . . . no
H27A C27 H27C 110.00 . . . no
H27B C27 H27C 109.00 . . . no
C24B C27B H27D 110.00 . . . no
C24B C27B H27E 109.00 . . . no
C24B C27B H27F 110.00 . . . no
H27D C27B H27E 109.00 . . . no
H27D C27B H27F 110.00 . . . no
H27E C27B H27F 109.00 . . . no
C24C C27C H27G 109.00 . . . no
C24C C27C H27H 109.00 . . . no
C24C C27C H27I 109.00 . . . no
H27G C27C H27H 109.00 . . . no
H27G C27C H27I 110.00 . . . no
H27H C27C H27I 109.00 . . . no
C28 C29 H29A 109.00 . . . no
C28 C29 H29B 109.00 . . . no
C28 C29 H29C 109.00 . . . no
H29A C29 H29B 110.00 . . . no
H29A C29 H29C 109.00 . . . no
H29B C29 H29C 110.00 . . . no
C28B C29B H29D 109.00 . . . no
C28B C29B H29E 109.00 . . . no
C28B C29B H29F 109.00 . . . no
H29D C29B H29E 110.00 . . . no
H29D C29B H29F 109.00 . . . no
H29E C29B H29F 110.00 . . . no
C28C C29C H29G 109.00 . . . no
C28C C29C H29H 109.00 . . . no
C28C C29C H29I 109.00 . . . no
H29G C29C H29H 109.00 . . . no
H29G C29C H29I 109.00 . . . no
H29H C29C H29I 109.00 . . . no
C28 C30 H30A 109.00 . . . no
C28 C30 H30B 109.00 . . . no
C28 C30 H30C 109.00 . . . no
H30A C30 H30B 109.00 . . . no
H30A C30 H30C 110.00 . . . no
H30B C30 H30C 109.00 . . . no
C28B C30B H30D 109.00 . . . no
C28B C30B H30E 109.00 . . . no
C28B C30B H30F 109.00 . . . no
H30D C30B H30E 109.00 . . . no
H30D C30B H30F 109.00 . . . no
H30E C30B H30F 109.00 . . . no
C28C C30C H30G 109.00 . . . no
C28C C30C H30H 110.00 . . . no
C28C C30C H30I 110.00 . . . no
H30G C30C H30H 109.00 . . . no
H30G C30C H30I 109.00 . . . no
H30H C30C H30I 110.00 . . . no
C28 C31 H31A 109.00 . . . no
C28 C31 H31B 109.00 . . . no
C28 C31 H31C 109.00 . . . no
H31A C31 H31B 110.00 . . . no
H31A C31 H31C 109.00 . . . no
H31B C31 H31C 109.00 . . . no
C28B C31B H31D 109.00 . . . no
C28B C31B H31E 109.00 . . . no
C28B C31B H31F 110.00 . . . no
H31D C31B H31E 109.00 . . . no
H31D C31B H31F 110.00 . . . no
H31E C31B H31F 109.00 . . . no
C28C C31C H31G 109.00 . . . no
C28C C31C H31H 109.00 . . . no
C28C C31C H31I 110.00 . . . no
H31G C31C H31H 109.00 . . . no
H31G C31C H31I 109.00 . . . no
H31H C31C H31I 110.00 . . . no
Si4 C32 H32A 109.00 . . . no
Si4 C32 H32B 110.00 . . . no
Si4 C32 H32C 109.00 . . . no
H32A C32 H32B 109.00 . . . no
H32A C32 H32C 109.00 . . . no
H32B C32 H32C 109.00 . . . no
Si4B C32B H32D 109.00 . . . no
Si4B C32B H32E 109.00 . . . no
Si4B C32B H32F 109.00 . . . no
H32D C32B H32E 110.00 . . . no
H32D C32B H32F 109.00 . . . no
H32E C32B H32F 109.00 . . . no
Si4C C32C H32G 109.00 . . . no
Si4C C32C H32H 110.00 . . . no
Si4C C32C H32I 110.00 . . . no
H32G C32C H32H 109.00 . . . no
H32G C32C H32I 109.00 . . . no
H32H C32C H32I 109.00 . . . no
C33 C34 H34A 109.00 . . . no
C33 C34 H34B 110.00 . . . no
C33 C34 H34C 109.00 . . . no
H34A C34 H34B 109.00 . . . no
H34A C34 H34C 109.00 . . . no
H34B C34 H34C 109.00 . . . no
C33B C34B H34D 109.00 . . . no
C33B C34B H34E 109.00 . . . no
C33B C34B H34F 109.00 . . . no
H34D C34B H34E 110.00 . . . no
H34D C34B H34F 109.00 . . . no
H34E C34B H34F 109.00 . . . no
C33C C34C H34G 110.00 . . . no
C33C C34C H34H 109.00 . . . no
C33C C34C H34I 109.00 . . . no
H34G C34C H34H 109.00 . . . no
H34G C34C H34I 110.00 . . . no
H34H C34C H34I 109.00 . . . no
C33 C35 H35A 109.00 . . . no
C33 C35 H35B 109.00 . . . no
C33 C35 H35C 110.00 . . . no
H35A C35 H35B 109.00 . . . no
H35A C35 H35C 109.00 . . . no
H35B C35 H35C 109.00 . . . no
C33B C35B H35D 109.00 . . . no
C33B C35B H35E 110.00 . . . no
C33B C35B H35F 109.00 . . . no
H35D C35B H35E 109.00 . . . no
H35D C35B H35F 109.00 . . . no
H35E C35B H35F 109.00 . . . no
C33C C35C H35G 109.00 . . . no
C33C C35C H35H 109.00 . . . no
C33C C35C H35I 109.00 . . . no
H35G C35C H35H 109.00 . . . no
H35G C35C H35I 110.00 . . . no
H35H C35C H35I 109.00 . . . no
C33 C36 H36A 110.00 . . . no
C33 C36 H36B 109.00 . . . no
C33 C36 H36C 110.00 . . . no
H36A C36 H36B 109.00 . . . no
H36A C36 H36C 109.00 . . . no
H36B C36 H36C 109.00 . . . no
C33B C36B H36D 110.00 . . . no
C33B C36B H36E 109.00 . . . no
C33B C36B H36F 109.00 . . . no
H36D C36B H36E 110.00 . . . no
H36D C36B H36F 110.00 . . . no
H36E C36B H36F 109.00 . . . no
C33C C36C H36G 109.00 . . . no
C33C C36C H36H 109.00 . . . no
C33C C36C H36I 109.00 . . . no
H36G C36C H36H 109.00 . . . no
H36G C36C H36I 109.00 . . . no
H36H C36C H36I 109.00 . . . no
C37 C38 H38A 109.00 . . . no
C37 C38 H38B 109.00 . . . no
C37 C38 H38C 109.00 . . . no
H38A C38 H38B 110.00 . . . no
H38A C38 H38C 109.00 . . . no
H38B C38 H38C 109.00 . . . no
C37B C38B H38D 110.00 . . . no
C37B C38B H38E 109.00 . . . no
C37B C38B H38F 109.00 . . . no
H38D C38B H38E 109.00 . . . no
H38D C38B H38F 110.00 . . . no
H38E C38B H38F 109.00 . . . no
C37C C38C H38G 110.00 . . . no
C37C C38C H38H 110.00 . . . no
C37C C38C H38I 109.00 . . . no
H38G C38C H38H 110.00 . . . no
H38G C38C H38I 109.00 . . . no
H38H C38C H38I 109.00 . . . no
C37 C39 H39A 109.00 . . . no
C37 C39 H39B 109.00 . . . no
C37 C39 H39C 109.00 . . . no
H39A C39 H39B 109.00 . . . no
H39A C39 H39C 109.00 . . . no
H39B C39 H39C 110.00 . . . no
C37B C39B H39D 109.00 . . . no
C37B C39B H39E 109.00 . . . no
C37B C39B H39F 110.00 . . . no
H39D C39B H39E 109.00 . . . no
H39D C39B H39F 110.00 . . . no
H39E C39B H39F 110.00 . . . no
C37C C39C H39G 110.00 . . . no
C37C C39C H39H 109.00 . . . no
C37C C39C H39I 109.00 . . . no
H39G C39C H39H 109.00 . . . no
H39G C39C H39I 109.00 . . . no
H39H C39C H39I 109.00 . . . no
C37 C40 H40A 109.00 . . . no
C37 C40 H40B 109.00 . . . no
C37 C40 H40C 109.00 . . . no
H40A C40 H40B 110.00 . . . no
H40A C40 H40C 109.00 . . . no
H40B C40 H40C 110.00 . . . no
C37B C40B H40D 109.00 . . . no
C37B C40B H40E 110.00 . . . no
C37B C40B H40F 109.00 . . . no
H40D C40B H40E 110.00 . . . no
H40D C40B H40F 109.00 . . . no
H40E C40B H40F 110.00 . . . no
C37C C40C H40G 109.00 . . . no
C37C C40C H40H 109.00 . . . no
C37C C40C H40I 109.00 . . . no
H40G C40C H40H 110.00 . . . no
H40G C40C H40I 109.00 . . . no
H40H C40C H40I 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
C2 N2 C1 N1 -176.9(5) . . . . no
C2 N2 C1 N3 0.9(5) . . . . no
C4 N2 C1 N1 4.8(8) . . . . no
C4 N2 C1 N3 -177.4(5) . . . . no
C1 N2 C2 C3 -1.9(7) . . . . no
C4 N2 C2 C3 176.5(5) . . . . no
C1 N2 C4 C5 54.2(7) . . . . no
C1 N2 C4 C6 173.8(5) . . . . no
C1 N2 C4 C7 -67.5(7) . . . . no
C2 N2 C4 C5 -123.8(6) . . . . no
C2 N2 C4 C6 -4.2(8) . . . . no
C2 N2 C4 C7 114.5(6) . . . . no
C3 N3 C1 N1 178.2(5) . . . . no
C3 N3 C1 N2 0.2(5) . . . . no
C8 N3 C1 N1 4.3(8) . . . . no
C8 N3 C1 N2 -173.7(5) . . . . no
C1 N3 C3 C2 -1.4(7) . . . . no
C8 N3 C3 C2 172.6(6) . . . . no
C1 N3 C8 C9 -172.3(5) . . . . no
C1 N3 C8 C10 69.1(7) . . . . no
C1 N3 C8 C11 -54.2(7) . . . . no
C3 N3 C8 C9 14.8(8) . . . . no
C3 N3 C8 C10 -103.8(6) . . . . no
C3 N3 C8 C11 132.9(6) . . . . no
C13 N5 C12 N4 176.8(5) . . . . no
C13 N5 C12 N6 -5.9(5) . . . . no
C15 N5 C12 N4 13.9(8) . . . . no
C15 N5 C12 N6 -168.8(5) . . . . no
C12 N5 C13 C14 5.1(7) . . . . no
C15 N5 C13 C14 168.3(6) . . . . no
C12 N5 C15 C16 -62.1(8) . . . . no
C12 N5 C15 C17 -179.1(6) . . . . no
C12 N5 C15 C18 58.4(8) . . . . no
C13 N5 C15 C16 137.8(6) . . . . no
C13 N5 C15 C17 20.8(9) . . . . no
C13 N5 C15 C18 -101.8(8) . . . . no
C14 N6 C12 N4 -177.8(5) . . . . no
C14 N6 C12 N5 4.9(5) . . . . no
C19 N6 C12 N4 2.3(8) . . . . no
C19 N6 C12 N5 -175.0(4) . . . . no
C12 N6 C14 C13 -1.9(6) . . . . no
C19 N6 C14 C13 178.0(5) . . . . no
C12 N6 C19 C20 175.2(5) . . . . no
C12 N6 C19 C21 58.7(6) . . . . no
C12 N6 C19 C22 -65.2(7) . . . . no
C14 N6 C19 C20 -4.7(7) . . . . no
C14 N6 C19 C21 -121.2(6) . . . . no
C14 N6 C19 C22 114.9(6) . . . . no
N2 C2 C3 N3 2.0(7) . . . . no
N5 C13 C14 N6 -2.0(7) . . . . 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)
#
C5 H5C N1 0.9800 2.5700 3.165(8) 119.00 . yes
C11 H11B N1 0.9800 2.4100 3.073(10) 124.00 . yes
C16 H16C N4 0.9800 2.4700 3.137(9) 125.00 . yes
C21 H21C N4 0.9800 2.5300 3.188(8) 125.00 . 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'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
