# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_dolma22_0m
_database_code_depnum_ccdc_archive 'CCDC 2377544'
loop_
_audit_author_name
_audit_author_address
'Jin Yu Liu'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2024-08-14 deposited with the CCDC.	2024-10-01 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H78 N3 P Si5, C5 H12'
# 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            'C59 H90 N3 P Si5'
_chemical_formula_iupac          ?
_chemical_formula_weight         1012.76
_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                   13.1621(7)
_cell_length_b                   13.9425(8)
_cell_length_c                   17.0349(10)
_cell_angle_alpha                93.904(2)
_cell_angle_beta                 102.733(2)
_cell_angle_gamma                96.997(2)
_cell_volume                     3012.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9737
_cell_measurement_theta_min      2.3810
_cell_measurement_theta_max      25.7107
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            colorless

_exptl_crystal_size_max          0.228
_exptl_crystal_size_mid          0.186
_exptl_crystal_size_min          0.176
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.117
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1100
_exptl_absorpt_coefficient_mu    0.183
_exptl_crystal_density_meas_temp ?

_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6388
_exptl_absorpt_correction_T_max  0.7453

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             Jinyu Liu
scanspeed                           8 s per frame
dx                                  41 mm
1779 frames measured in 6 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         '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            69338
_diffrn_reflns_av_R_equivalents  0.0987
_diffrn_reflns_av_unetI/netI     0.0541
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.74
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             11227
# number of observed reflections (> n sig(I))
_reflns_number_gt                8755
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX 4 Control Software (Bruker, 2021)'
_computing_cell_refinement       'SAINT (Bruker, 2019)'
_computing_data_reduction        'SAINT (Bruker, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  
'SHELXL (Sheldrick, 2018), SHELXLE (Huebschle, 2011)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2004)'
#===============================================================================

# 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)+(0.0561P)²+7.2754P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed


_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         11227
_refine_ls_number_parameters     638
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1141
_refine_ls_wR_factor_gt          0.1021
_refine_ls_goodness_of_fit_ref   0.738
_refine_ls_restrained_S_all      0.738
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.050

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

# 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 0.80443(5) 0.15298(4) 0.10300(4) 1.000 0.0215(2) d . . .
Si1 Si Uani 0.71113(5) 0.20767(4) 0.18650(4) 1.000 0.0173(2) d . . .
Si2 Si Uani 0.80790(4) 0.19874(4) 0.32192(3) 1.000 0.0162(2) d . . .
Si3 Si Uani 0.99295(5) 0.23990(4) 0.34293(4) 1.000 0.0201(2) d . . .
Si4 Si Uani 0.78265(5) 0.02755(4) 0.32712(4) 1.000 0.0186(2) d . . .
Si5 Si Uani 0.74471(5) 0.27761(4) 0.42603(4) 1.000 0.0185(2) d . . .
N1 N Uani 0.83546(14) 0.25113(13) -0.02804(11) 1.000 0.0189(5) d . . .
N2 N Uani 0.70753(14) 0.30014(13) 0.01807(11) 1.000 0.0190(5) d . . .
N3 N Uani 0.60032(15) 0.12233(14) 0.17585(13) 1.000 0.0238(6) d . . .
C1 C Uani 0.78005(16) 0.23703(15) 0.03093(13) 1.000 0.0186(6) d . . .
C2 C Uani 0.66326(18) 0.32974(16) 0.15152(13) 1.000 0.0211(7) d . . .
C3 C Uani 0.62526(17) 0.30361(16) 0.06146(13) 1.000 0.0194(6) d . . .
C4 C Uani 0.52551(17) 0.27198(16) 0.02109(14) 1.000 0.0221(7) d . . .
C5 C Uani 0.43639(18) 0.27693(19) 0.06272(15) 1.000 0.0299(8) d . . .
C6 C Uani 0.4705(2) 0.31933(19) 0.14871(16) 1.000 0.0314(8) d . . .
C7 C Uani 0.57040(19) 0.34220(17) 0.18732(15) 1.000 0.0259(7) d . . .
C8 C Uani 0.9136(2) 0.18321(18) 0.63699(15) 1.000 0.0298(8) d . . .
C9 C Uani 0.94918(18) 0.26624(18) 0.68995(14) 1.000 0.0254(7) d . . .
C10 C Uani 1.0148(2) 0.2625(2) 0.77373(16) 1.000 0.0377(9) d . . .
C11 C Uani 1.0896(3) 0.3944(2) -0.0044(2) 1.000 0.0554(11) d . . .
C12 C Uani 1.05548(19) 0.31475(19) 0.04512(16) 1.000 0.0310(8) d . . .
C13 C Uani 1.01794(18) 0.21949(17) -0.00746(14) 1.000 0.0233(7) d . . .
C14 C Uani 1.08813(19) 0.15830(18) -0.02382(15) 1.000 0.0278(8) d . . .
C15 C Uani 1.0535(2) 0.07180(19) -0.07160(15) 1.000 0.0301(8) d . . .
C16 C Uani 0.9473(2) 0.04465(18) -0.10642(15) 1.000 0.0290(8) d . . .
C17 C Uani 0.79689(18) 0.32130(16) -0.07576(14) 1.000 0.0219(7) d . . .
C18 C Uani 0.71882(17) 0.35242(16) -0.04681(13) 1.000 0.0216(7) d . . .
C19 C Uani 0.7153(2) -0.0253(2) -0.11082(18) 1.000 0.0404(9) d . . .
C20 C Uani 0.75732(19) 0.07351(17) -0.13327(15) 1.000 0.0271(7) d . . .
C21 C Uani 0.74450(19) 0.42375(16) 0.17823(14) 1.000 0.0251(7) d . . .
C22 C Uani 0.85133(19) 0.42504(18) 0.15692(15) 1.000 0.0302(8) d . . .
C23 C Uani 0.6966(2) 0.51331(18) 0.14879(17) 1.000 0.0354(8) d . . .
C24 C Uani 0.91082(17) 0.19001(16) -0.04350(13) 1.000 0.0203(6) d . . .
C25 C Uani 0.87346(18) 0.10326(17) -0.09298(14) 1.000 0.0232(7) d . . .
C26 C Uani 0.82989(17) 0.27424(16) 0.53010(13) 1.000 0.0192(6) d . . .
C27 C Uani 0.8551(2) 0.18716(18) 0.55951(15) 1.000 0.0295(8) d . . .
C28 C Uani 0.49699(18) 0.22203(17) -0.06461(14) 1.000 0.0263(7) d . . .
C29 C Uani 0.4035(3) 0.2573(2) -0.11876(19) 1.000 0.0512(10) d . . .
C30 C Uani 0.4771(3) 0.11255(19) -0.06299(17) 1.000 0.0419(9) d . . .
C31 C Uani 0.88365(19) -0.01366(17) 0.40960(14) 1.000 0.0264(7) d . . .
C32 C Uani 0.64875(18) -0.01849(17) 0.34145(15) 1.000 0.0263(7) d . . .
C33 C Uani 0.79896(18) -0.03710(16) 0.23195(14) 1.000 0.0243(7) d . . .
C34 C Uani 0.74071(18) 0.40861(16) 0.40873(13) 1.000 0.0218(7) d . . .
C35 C Uani 0.6492(2) 0.45040(18) 0.39463(17) 1.000 0.0339(8) d . . .
C36 C Uani 0.6493(2) 0.5462(2) 0.37670(19) 1.000 0.0439(9) d . . .
C37 C Uani 0.7410(2) 0.60370(19) 0.37356(16) 1.000 0.0392(9) d . . .
C38 C Uani 0.7394(3) 0.7080(2) 0.3533(2) 1.000 0.0607(13) d . . .
C39 C Uani 0.8329(2) 0.56477(18) 0.38970(15) 1.000 0.0335(8) d . . .
C40 C Uani 0.8333(2) 0.46887(17) 0.40632(15) 1.000 0.0277(7) d . . .
C41 C Uani 0.86490(18) 0.35762(17) 0.58406(14) 1.000 0.0239(7) d . . .
C42 C Uani 0.9223(2) 0.35325(18) 0.66237(15) 1.000 0.0296(8) d . . .
C43 C Uani 0.60912(17) 0.21709(16) 0.42764(13) 1.000 0.0205(6) d . . .
C44 C Uani 0.52619(18) 0.20383(16) 0.35892(14) 1.000 0.0239(7) d . . .
C45 C Uani 0.42748(18) 0.15651(17) 0.35943(14) 1.000 0.0258(7) d . . .
C46 C Uani 0.40687(18) 0.11982(17) 0.42900(15) 1.000 0.0257(7) d . . .
C47 C Uani 0.3001(2) 0.0683(2) 0.43001(17) 1.000 0.0362(8) d . . .
C48 C Uani 0.4881(2) 0.13347(19) 0.49772(15) 1.000 0.0322(8) d . . .
C49 C Uani 0.58682(19) 0.18128(18) 0.49754(15) 1.000 0.0283(8) d . . .
C50 C Uani 1.05643(19) 0.23462(19) 0.45195(15) 1.000 0.0309(8) d . . .
C51 C Uani 1.04653(18) 0.15035(18) 0.28148(15) 1.000 0.0284(8) d . . .
C52 C Uani 1.0400(2) 0.36334(19) 0.31714(18) 1.000 0.0350(9) d . . .
C53 C Uani 0.7394(2) 0.0742(2) -0.22489(16) 1.000 0.0424(9) d . . .
C54 C Uani 1.1453(2) 0.3074(2) 0.11734(17) 1.000 0.0455(10) d . . .
C55 C Uani 0.6571(3) 0.6141(3) 0.5829(2) 1.000 0.0677(14) d . . .
C56 C Uani 0.6541(3) 0.5730(3) 0.6627(2) 1.000 0.0602(13) d . . .
C57 C Uani 0.6420(3) 0.4636(3) 0.6551(2) 1.000 0.0631(14) d . . .
C58 C Uani 0.6308(3) 0.4180(3) 0.7309(2) 1.000 0.0701(14) d . . .
C59 C Uani 0.6137(4) 0.3070(4) 0.7187(3) 1.000 0.0885(18) d . . .
H1 H Uiso 0.570(2) 0.094(2) 0.1261(19) 1.000 0.0360 d U . .
H2 H Uiso 0.554(2) 0.128(2) 0.2080(18) 1.000 0.0360 d U . .
H5A H Uiso 0.38619 0.31639 0.03260 1.000 0.0360 c RU . .
H5B H Uiso 0.39870 0.21056 0.06074 1.000 0.0360 c RU . .
H6 H Uiso 0.41791 0.33047 0.17718 1.000 0.0380 c RU . .
H7 H Uiso 0.58463 0.36866 0.24214 1.000 0.0310 c RU . .
H8 H Uiso 0.92965 0.12229 0.65420 1.000 0.0360 c RU . .
H10A H Uiso 1.08611 0.25190 0.77053 1.000 0.0560 c RU . .
H10B H Uiso 0.98310 0.20918 0.79903 1.000 0.0560 c RU . .
H10C H Uiso 1.01803 0.32407 0.80621 1.000 0.0560 c RU . .
H11A H Uiso 1.14913 0.37752 -0.02566 1.000 0.0830 c RU . .
H11B H Uiso 1.11069 0.45602 0.03009 1.000 0.0830 c RU . .
H11C H Uiso 1.03082 0.40106 -0.04941 1.000 0.0830 c RU . .
H12 H Uiso 0.99505 0.33385 0.06636 1.000 0.0370 c RU . .
H14 H Uiso 1.16133 0.17652 -0.00162 1.000 0.0330 c RU . .
H15 H Uiso 1.10273 0.03034 -0.08081 1.000 0.0360 c RU . .
H16 H Uiso 0.92478 -0.01483 -0.13993 1.000 0.0350 c RU . .
H17 H Uiso 0.82140 0.34325 -0.12077 1.000 0.0260 c RU . .
H18 H Uiso 0.67852 0.40129 -0.06692 1.000 0.0260 c RU . .
H19A H Uiso 0.63994 -0.04065 -0.13572 1.000 0.0610 c RU . .
H19B H Uiso 0.72636 -0.02348 -0.05191 1.000 0.0610 c RU . .
H19C H Uiso 0.75265 -0.07514 -0.13042 1.000 0.0610 c RU . .
H20 H Uiso 0.71722 0.12276 -0.11342 1.000 0.0330 c RU . .
H21 H Uiso 0.75920 0.43255 0.23862 1.000 0.0300 c RU . .
H22A H Uiso 0.84382 0.43358 0.09939 1.000 0.0450 c RU . .
H22B H Uiso 0.87786 0.36353 0.16824 1.000 0.0450 c RU . .
H22C H Uiso 0.90093 0.47884 0.18945 1.000 0.0450 c RU . .
H23A H Uiso 0.68000 0.50816 0.08955 1.000 0.0530 c RU . .
H23B H Uiso 0.74699 0.57186 0.17016 1.000 0.0530 c RU . .
H23C H Uiso 0.63200 0.51722 0.16783 1.000 0.0530 c RU . .
H27 H Uiso 0.83116 0.12848 0.52510 1.000 0.0350 c RU . .
H28 H Uiso 0.55906 0.23703 -0.08881 1.000 0.0320 c RU . .
H29A H Uiso 0.39286 0.22675 -0.17404 1.000 0.0770 c RU . .
H29B H Uiso 0.41717 0.32798 -0.11863 1.000 0.0770 c RU . .
H29C H Uiso 0.34025 0.23982 -0.09848 1.000 0.0770 c RU . .
H30A H Uiso 0.46015 0.08106 -0.11840 1.000 0.0630 c RU . .
H30B H Uiso 0.41806 0.09570 -0.03775 1.000 0.0630 c RU . .
H30C H Uiso 0.54025 0.09030 -0.03177 1.000 0.0630 c RU . .
H31A H Uiso 0.87396 -0.08477 0.40598 1.000 0.0400 c RU . .
H31B H Uiso 0.87523 0.01216 0.46240 1.000 0.0400 c RU . .
H31C H Uiso 0.95434 0.01018 0.40336 1.000 0.0400 c RU . .
H32A H Uiso 0.59512 -0.00560 0.29502 1.000 0.0390 c RU . .
H32B H Uiso 0.63796 0.01462 0.39096 1.000 0.0390 c RU . .
H32C H Uiso 0.64316 -0.08856 0.34586 1.000 0.0390 c RU . .
H33A H Uiso 0.74802 -0.01975 0.18574 1.000 0.0360 c RU . .
H33B H Uiso 0.78695 -0.10738 0.23497 1.000 0.0360 c RU . .
H33C H Uiso 0.87047 -0.01810 0.22520 1.000 0.0360 c RU . .
H35 H Uiso 0.58494 0.41292 0.39724 1.000 0.0410 c RU . .
H36 H Uiso 0.58499 0.57261 0.36642 1.000 0.0530 c RU . .
H38A H Uiso 0.81171 0.74002 0.35978 1.000 0.0910 c RU . .
H38B H Uiso 0.70497 0.74263 0.38971 1.000 0.0910 c RU . .
H38C H Uiso 0.70054 0.70869 0.29722 1.000 0.0910 c RU . .
H39 H Uiso 0.89721 0.60386 0.38952 1.000 0.0400 c RU . .
H40 H Uiso 0.89804 0.44320 0.41637 1.000 0.0330 c RU . .
H41 H Uiso 0.84921 0.41867 0.56692 1.000 0.0290 c RU . .
H42 H Uiso 0.94358 0.41126 0.69791 1.000 0.0360 c RU . .
H44 H Uiso 0.53787 0.22800 0.31037 1.000 0.0290 c RU . .
H45 H Uiso 0.37309 0.14905 0.31150 1.000 0.0310 c RU . .
H47A H Uiso 0.24759 0.08577 0.38489 1.000 0.0540 c RU . .
H47B H Uiso 0.28227 0.08748 0.48118 1.000 0.0540 c RU . .
H47C H Uiso 0.30084 -0.00205 0.42460 1.000 0.0540 c RU . .
H48 H Uiso 0.47584 0.10950 0.54620 1.000 0.0390 c RU . .
H49 H Uiso 0.64044 0.18986 0.54597 1.000 0.0340 c RU . .
H50A H Uiso 1.13309 0.24597 0.45965 1.000 0.0460 c RU . .
H50B H Uiso 1.03521 0.17048 0.46814 1.000 0.0460 c RU . .
H50C H Uiso 1.03422 0.28464 0.48515 1.000 0.0460 c RU . .
H51A H Uiso 1.00841 0.14590 0.22474 1.000 0.0430 c RU . .
H51B H Uiso 1.03775 0.08649 0.30180 1.000 0.0430 c RU . .
H51C H Uiso 1.12143 0.17184 0.28578 1.000 0.0430 c RU . .
H52A H Uiso 1.02851 0.36304 0.25829 1.000 0.0520 c RU . .
H52B H Uiso 1.11520 0.38060 0.34197 1.000 0.0520 c RU . .
H52C H Uiso 1.00086 0.41102 0.33766 1.000 0.0520 c RU . .
H53A H Uiso 0.77722 0.02578 -0.24601 1.000 0.0640 c RU . .
H53B H Uiso 0.76536 0.13868 -0.23784 1.000 0.0640 c RU . .
H53C H Uiso 0.66397 0.05841 -0.24963 1.000 0.0640 c RU . .
H54A H Uiso 1.20857 0.29722 0.09826 1.000 0.0680 c RU . .
H54B H Uiso 1.12553 0.25264 0.14662 1.000 0.0680 c RU . .
H54C H Uiso 1.15961 0.36762 0.15353 1.000 0.0680 c RU . .
H55A H Uiso 0.71286 0.58943 0.56100 1.000 0.1010 c RU . .
H55B H Uiso 0.67119 0.68510 0.59159 1.000 0.1010 c RU . .
H55C H Uiso 0.58917 0.59419 0.54454 1.000 0.1010 c RU . .
H56A H Uiso 0.71989 0.59903 0.70303 1.000 0.0720 c RU . .
H56B H Uiso 0.59464 0.59449 0.68277 1.000 0.0720 c RU . .
H57A H Uiso 0.57935 0.43837 0.61153 1.000 0.0760 c RU . .
H57B H Uiso 0.70414 0.44295 0.63848 1.000 0.0760 c RU . .
H58A H Uiso 0.57059 0.44047 0.74922 1.000 0.0840 c RU . .
H58B H Uiso 0.69506 0.44007 0.77400 1.000 0.0840 c RU . .
H59A H Uiso 0.54873 0.28464 0.67757 1.000 0.1320 c RU . .
H59B H Uiso 0.60800 0.28101 0.76983 1.000 0.1320 c RU . .
H59C H Uiso 0.67330 0.28430 0.70092 1.000 0.1320 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 Si1 2.2278(9) . . yes
P1 C1 1.760(2) . . yes
Si1 Si2 2.3962(8) . . yes
Si1 N3 1.734(2) . . yes
Si1 C2 1.970(2) . . yes
Si2 Si3 2.3742(9) . . yes
Si2 Si4 2.3799(8) . . yes
Si2 Si5 2.3778(8) . . yes
Si3 C50 1.871(3) . . yes
Si3 C51 1.875(3) . . yes
Si3 C52 1.871(3) . . yes
Si4 C31 1.883(3) . . yes
Si4 C32 1.874(3) . . yes
Si4 C33 1.868(2) . . yes
Si5 C26 1.884(2) . . yes
Si5 C34 1.875(2) . . yes
Si5 C43 1.886(2) . . yes
N1 C1 1.376(3) . . yes
N1 C17 1.387(3) . . yes
N1 C24 1.439(3) . . yes
N2 C1 1.368(3) . . yes
N2 C3 1.443(3) . . yes
N2 C18 1.390(3) . . yes
C2 C3 1.509(3) . . no
C2 C7 1.504(4) . . no
C2 C21 1.559(3) . . no
C3 C4 1.346(3) . . no
N3 H1 0.90(3) . . no
N3 H2 0.91(3) . . no
C4 C5 1.505(3) . . no
C4 C28 1.521(3) . . no
C5 C6 1.491(4) . . no
C6 C7 1.323(4) . . no
C8 C27 1.382(4) . . no
C8 C9 1.383(3) . . no
C9 C42 1.388(4) . . no
C9 C10 1.504(4) . . no
C11 C12 1.523(4) . . no
C12 C54 1.526(4) . . no
C12 C13 1.514(4) . . no
C13 C24 1.406(3) . . no
C13 C14 1.390(4) . . no
C14 C15 1.376(4) . . no
C15 C16 1.387(4) . . no
C16 C25 1.390(4) . . no
C17 C18 1.338(3) . . no
C19 C20 1.526(4) . . no
C20 C53 1.527(4) . . no
C20 C25 1.525(4) . . no
C21 C23 1.532(3) . . no
C21 C22 1.526(4) . . no
C24 C25 1.396(3) . . no
C26 C27 1.394(3) . . no
C26 C41 1.395(3) . . no
C28 C30 1.520(4) . . no
C28 C29 1.522(4) . . no
C34 C40 1.404(4) . . no
C34 C35 1.382(4) . . no
C35 C36 1.390(4) . . no
C36 C37 1.379(4) . . no
C37 C38 1.519(4) . . no
C37 C39 1.366(4) . . no
C39 C40 1.386(3) . . no
C41 C42 1.390(3) . . no
C43 C49 1.397(3) . . no
C43 C44 1.398(3) . . no
C44 C45 1.386(3) . . no
C45 C46 1.389(3) . . no
C46 C47 1.503(4) . . no
C46 C48 1.385(4) . . no
C48 C49 1.387(4) . . no
C5 H5A 0.9900 . . no
C5 H5B 0.9900 . . no
C6 H6 0.9500 . . no
C7 H7 0.9500 . . no
C8 H8 0.9500 . . 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 H12 1.0000 . . no
C14 H14 0.9500 . . no
C15 H15 0.9500 . . no
C16 H16 0.9500 . . no
C17 H17 0.9500 . . no
C18 H18 0.9500 . . no
C19 H19A 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no
C20 H20 1.0000 . . no
C21 H21 1.0000 . . 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
C27 H27 0.9500 . . no
C28 H28 1.0000 . . 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
C33 H33A 0.9800 . . no
C33 H33B 0.9800 . . no
C33 H33C 0.9800 . . no
C35 H35 0.9500 . . no
C36 H36 0.9500 . . no
C38 H38A 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38C 0.9800 . . no
C39 H39 0.9500 . . no
C40 H40 0.9500 . . no
C41 H41 0.9500 . . no
C42 H42 0.9500 . . no
C44 H44 0.9500 . . no
C45 H45 0.9500 . . no
C47 H47A 0.9800 . . no
C47 H47B 0.9800 . . no
C47 H47C 0.9800 . . no
C48 H48 0.9500 . . no
C49 H49 0.9500 . . no
C50 H50A 0.9800 . . no
C50 H50B 0.9800 . . no
C50 H50C 0.9800 . . no
C51 H51A 0.9800 . . no
C51 H51B 0.9800 . . no
C51 H51C 0.9800 . . no
C52 H52A 0.9800 . . no
C52 H52B 0.9800 . . no
C52 H52C 0.9800 . . no
C53 H53A 0.9800 . . no
C53 H53B 0.9800 . . no
C53 H53C 0.9800 . . no
C54 H54A 0.9800 . . no
C54 H54B 0.9800 . . no
C54 H54C 0.9800 . . no
C55 C56 1.517(5) . . no
C56 C57 1.508(6) . . no
C57 C58 1.505(5) . . no
C58 C59 1.530(7) . . no
C55 H55A 0.9800 . . no
C55 H55B 0.9800 . . no
C55 H55C 0.9800 . . no
C56 H56A 0.9900 . . no
C56 H56B 0.9900 . . no
C57 H57A 0.9900 . . no
C57 H57B 0.9900 . . no
C58 H58A 0.9900 . . no
C58 H58B 0.9900 . . no
C59 H59A 0.9800 . . no
C59 H59B 0.9800 . . no
C59 H59C 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
Si1 P1 C1 97.84(8) . . . yes
P1 Si1 Si2 107.47(3) . . . yes
P1 Si1 N3 106.79(8) . . . yes
P1 Si1 C2 109.14(7) . . . yes
Si2 Si1 N3 103.75(8) . . . yes
Si2 Si1 C2 121.22(7) . . . yes
N3 Si1 C2 107.56(10) . . . yes
Si1 Si2 Si3 114.71(3) . . . yes
Si1 Si2 Si4 99.73(3) . . . yes
Si1 Si2 Si5 115.79(3) . . . yes
Si3 Si2 Si4 104.17(3) . . . yes
Si3 Si2 Si5 110.86(3) . . . yes
Si4 Si2 Si5 110.27(3) . . . yes
Si2 Si3 C50 109.56(9) . . . yes
Si2 Si3 C51 110.04(8) . . . yes
Si2 Si3 C52 115.99(9) . . . yes
C50 Si3 C51 107.81(11) . . . yes
C50 Si3 C52 106.37(12) . . . yes
C51 Si3 C52 106.72(12) . . . yes
Si2 Si4 C31 112.66(8) . . . yes
Si2 Si4 C32 112.36(8) . . . yes
Si2 Si4 C33 110.84(8) . . . yes
C31 Si4 C32 108.25(11) . . . yes
C31 Si4 C33 104.53(11) . . . yes
C32 Si4 C33 107.79(11) . . . yes
Si2 Si5 C26 113.20(8) . . . yes
Si2 Si5 C34 109.52(8) . . . yes
Si2 Si5 C43 110.38(7) . . . yes
C26 Si5 C34 107.21(10) . . . yes
C26 Si5 C43 106.60(10) . . . yes
C34 Si5 C43 109.83(11) . . . yes
C1 N1 C17 110.23(18) . . . yes
C1 N1 C24 123.04(18) . . . yes
C17 N1 C24 126.10(19) . . . yes
C1 N2 C3 123.71(18) . . . yes
C1 N2 C18 110.39(18) . . . yes
C3 N2 C18 125.64(19) . . . yes
P1 C1 N1 124.04(16) . . . yes
P1 C1 N2 131.46(17) . . . yes
N1 C1 N2 104.50(18) . . . yes
Si1 C2 C3 101.04(14) . . . yes
Si1 C2 C7 106.26(15) . . . yes
Si1 C2 C21 116.46(16) . . . yes
C3 C2 C7 109.1(2) . . . no
C3 C2 C21 115.77(19) . . . no
C7 C2 C21 107.63(19) . . . no
N2 C3 C2 114.89(19) . . . yes
N2 C3 C4 118.1(2) . . . yes
C2 C3 C4 126.4(2) . . . no
Si1 N3 H2 121.2(18) . . . no
H1 N3 H2 113(3) . . . no
Si1 N3 H1 117.5(18) . . . no
C3 C4 C28 123.1(2) . . . no
C3 C4 C5 120.3(2) . . . no
C5 C4 C28 116.4(2) . . . no
C4 C5 C6 113.8(2) . . . no
C5 C6 C7 123.3(2) . . . no
C2 C7 C6 125.4(2) . . . no
C9 C8 C27 121.3(2) . . . no
C8 C9 C10 121.4(2) . . . no
C8 C9 C42 117.2(2) . . . no
C10 C9 C42 121.4(2) . . . no
C13 C12 C54 112.7(2) . . . no
C11 C12 C13 110.7(2) . . . no
C11 C12 C54 109.5(2) . . . no
C12 C13 C14 121.5(2) . . . no
C12 C13 C24 121.5(2) . . . no
C14 C13 C24 117.0(2) . . . no
C13 C14 C15 121.2(2) . . . no
C14 C15 C16 120.5(2) . . . no
C15 C16 C25 120.9(2) . . . no
N1 C17 C18 107.5(2) . . . yes
N2 C18 C17 107.4(2) . . . yes
C19 C20 C25 111.7(2) . . . no
C19 C20 C53 111.0(2) . . . no
C25 C20 C53 110.4(2) . . . no
C22 C21 C23 108.9(2) . . . no
C2 C21 C22 117.9(2) . . . no
C2 C21 C23 111.1(2) . . . no
N1 C24 C13 118.78(19) . . . yes
N1 C24 C25 118.1(2) . . . yes
C13 C24 C25 123.1(2) . . . no
C16 C25 C20 120.3(2) . . . no
C20 C25 C24 122.5(2) . . . no
C16 C25 C24 117.2(2) . . . no
C27 C26 C41 116.2(2) . . . no
Si5 C26 C27 121.69(17) . . . yes
Si5 C26 C41 121.95(17) . . . yes
C8 C27 C26 122.3(2) . . . no
C4 C28 C29 113.3(2) . . . no
C4 C28 C30 110.2(2) . . . no
C29 C28 C30 110.5(2) . . . no
C35 C34 C40 116.4(2) . . . no
Si5 C34 C35 123.51(18) . . . yes
Si5 C34 C40 120.04(18) . . . yes
C34 C35 C36 121.3(2) . . . no
C35 C36 C37 121.3(3) . . . no
C36 C37 C38 120.5(3) . . . no
C36 C37 C39 118.4(2) . . . no
C38 C37 C39 121.1(3) . . . no
C37 C39 C40 120.7(2) . . . no
C34 C40 C39 121.9(2) . . . no
C26 C41 C42 121.4(2) . . . no
C9 C42 C41 121.6(2) . . . no
Si5 C43 C44 122.05(17) . . . yes
Si5 C43 C49 121.55(17) . . . yes
C44 C43 C49 116.4(2) . . . no
C43 C44 C45 122.0(2) . . . no
C44 C45 C46 121.0(2) . . . no
C45 C46 C48 117.5(2) . . . no
C45 C46 C47 121.3(2) . . . no
C47 C46 C48 121.2(2) . . . no
C46 C48 C49 121.7(2) . . . no
C43 C49 C48 121.4(2) . . . no
C4 C5 H5A 109.00 . . . no
C4 C5 H5B 109.00 . . . no
C6 C5 H5A 109.00 . . . no
C6 C5 H5B 109.00 . . . no
H5A C5 H5B 108.00 . . . no
C5 C6 H6 118.00 . . . no
C7 C6 H6 118.00 . . . no
C2 C7 H7 117.00 . . . no
C6 C7 H7 117.00 . . . no
C9 C8 H8 119.00 . . . no
C27 C8 H8 119.00 . . . no
C9 C10 H10A 109.00 . . . no
C9 C10 H10B 110.00 . . . no
C9 C10 H10C 109.00 . . . no
H10A C10 H10B 109.00 . . . no
H10A C10 H10C 109.00 . . . no
H10B C10 H10C 109.00 . . . no
C12 C11 H11A 110.00 . . . no
C12 C11 H11B 109.00 . . . no
C12 C11 H11C 109.00 . . . no
H11A C11 H11B 109.00 . . . no
H11A C11 H11C 110.00 . . . no
H11B C11 H11C 109.00 . . . no
C11 C12 H12 108.00 . . . no
C13 C12 H12 108.00 . . . no
C54 C12 H12 108.00 . . . no
C13 C14 H14 119.00 . . . no
C15 C14 H14 119.00 . . . no
C14 C15 H15 120.00 . . . no
C16 C15 H15 120.00 . . . no
C15 C16 H16 120.00 . . . no
C25 C16 H16 120.00 . . . no
N1 C17 H17 126.00 . . . no
C18 C17 H17 126.00 . . . no
N2 C18 H18 126.00 . . . no
C17 C18 H18 126.00 . . . no
C20 C19 H19A 109.00 . . . no
C20 C19 H19B 109.00 . . . no
C20 C19 H19C 109.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 109.00 . . . no
C19 C20 H20 108.00 . . . no
C25 C20 H20 108.00 . . . no
C53 C20 H20 108.00 . . . no
C2 C21 H21 106.00 . . . no
C22 C21 H21 106.00 . . . no
C23 C21 H21 106.00 . . . no
C21 C22 H22A 109.00 . . . no
C21 C22 H22B 109.00 . . . no
C21 C22 H22C 109.00 . . . no
H22A C22 H22B 109.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . no
C21 C23 H23A 109.00 . . . no
C21 C23 H23B 110.00 . . . no
C21 C23 H23C 109.00 . . . no
H23A C23 H23B 109.00 . . . no
H23A C23 H23C 109.00 . . . no
H23B C23 H23C 109.00 . . . no
C8 C27 H27 119.00 . . . no
C26 C27 H27 119.00 . . . no
C4 C28 H28 108.00 . . . no
C29 C28 H28 108.00 . . . no
C30 C28 H28 108.00 . . . 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
Si4 C31 H31A 109.00 . . . no
Si4 C31 H31B 109.00 . . . no
Si4 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
Si4 C33 H33A 109.00 . . . no
Si4 C33 H33B 109.00 . . . no
Si4 C33 H33C 109.00 . . . no
H33A C33 H33B 109.00 . . . no
H33A C33 H33C 109.00 . . . no
H33B C33 H33C 109.00 . . . no
C34 C35 H35 119.00 . . . no
C36 C35 H35 119.00 . . . no
C35 C36 H36 119.00 . . . no
C37 C36 H36 119.00 . . . no
C37 C38 H38A 109.00 . . . no
C37 C38 H38B 110.00 . . . 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 H39 120.00 . . . no
C40 C39 H39 120.00 . . . no
C34 C40 H40 119.00 . . . no
C39 C40 H40 119.00 . . . no
C26 C41 H41 119.00 . . . no
C42 C41 H41 119.00 . . . no
C9 C42 H42 119.00 . . . no
C41 C42 H42 119.00 . . . no
C43 C44 H44 119.00 . . . no
C45 C44 H44 119.00 . . . no
C44 C45 H45 120.00 . . . no
C46 C45 H45 120.00 . . . no
C46 C47 H47A 109.00 . . . no
C46 C47 H47B 109.00 . . . no
C46 C47 H47C 109.00 . . . no
H47A C47 H47B 110.00 . . . no
H47A C47 H47C 109.00 . . . no
H47B C47 H47C 109.00 . . . no
C46 C48 H48 119.00 . . . no
C49 C48 H48 119.00 . . . no
C43 C49 H49 119.00 . . . no
C48 C49 H49 119.00 . . . no
Si3 C50 H50A 109.00 . . . no
Si3 C50 H50B 109.00 . . . no
Si3 C50 H50C 109.00 . . . no
H50A C50 H50B 109.00 . . . no
H50A C50 H50C 109.00 . . . no
H50B C50 H50C 109.00 . . . no
Si3 C51 H51A 109.00 . . . no
Si3 C51 H51B 109.00 . . . no
Si3 C51 H51C 109.00 . . . no
H51A C51 H51B 109.00 . . . no
H51A C51 H51C 109.00 . . . no
H51B C51 H51C 109.00 . . . no
Si3 C52 H52A 109.00 . . . no
Si3 C52 H52B 109.00 . . . no
Si3 C52 H52C 109.00 . . . no
H52A C52 H52B 109.00 . . . no
H52A C52 H52C 109.00 . . . no
H52B C52 H52C 109.00 . . . no
C20 C53 H53A 109.00 . . . no
C20 C53 H53B 110.00 . . . no
C20 C53 H53C 109.00 . . . no
H53A C53 H53B 110.00 . . . no
H53A C53 H53C 109.00 . . . no
H53B C53 H53C 109.00 . . . no
C12 C54 H54A 109.00 . . . no
C12 C54 H54B 109.00 . . . no
C12 C54 H54C 109.00 . . . no
H54A C54 H54B 109.00 . . . no
H54A C54 H54C 109.00 . . . no
H54B C54 H54C 109.00 . . . no
C55 C56 C57 112.3(3) . . . no
C56 C57 C58 114.9(3) . . . no
C57 C58 C59 112.7(3) . . . no
C56 C55 H55A 109.00 . . . no
C56 C55 H55B 109.00 . . . no
C56 C55 H55C 109.00 . . . no
H55A C55 H55B 109.00 . . . no
H55A C55 H55C 109.00 . . . no
H55B C55 H55C 110.00 . . . no
C55 C56 H56A 109.00 . . . no
C55 C56 H56B 109.00 . . . no
C57 C56 H56A 109.00 . . . no
C57 C56 H56B 109.00 . . . no
H56A C56 H56B 108.00 . . . no
C56 C57 H57A 109.00 . . . no
C56 C57 H57B 108.00 . . . no
C58 C57 H57A 109.00 . . . no
C58 C57 H57B 109.00 . . . no
H57A C57 H57B 108.00 . . . no
C57 C58 H58A 109.00 . . . no
C57 C58 H58B 109.00 . . . no
C59 C58 H58A 109.00 . . . no
C59 C58 H58B 109.00 . . . no
H58A C58 H58B 108.00 . . . no
C58 C59 H59A 109.00 . . . no
C58 C59 H59B 109.00 . . . no
C58 C59 H59C 109.00 . . . no
H59A C59 H59B 109.00 . . . no
H59A C59 H59C 110.00 . . . no
H59B C59 H59C 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
C1 P1 Si1 Si2 -140.78(8) . . . . no
C1 P1 Si1 N3 108.41(11) . . . . no
C1 P1 Si1 C2 -7.59(11) . . . . no
Si1 P1 C1 N1 166.36(17) . . . . no
Si1 P1 C1 N2 -14.3(2) . . . . no
P1 Si1 Si2 Si3 38.45(4) . . . . no
P1 Si1 Si2 Si4 -72.17(4) . . . . no
P1 Si1 Si2 Si5 169.58(3) . . . . no
N3 Si1 Si2 Si3 151.33(8) . . . . no
N3 Si1 Si2 Si4 40.71(8) . . . . no
N3 Si1 Si2 Si5 -77.54(8) . . . . no
C2 Si1 Si2 Si3 -87.90(9) . . . . no
C2 Si1 Si2 Si4 161.48(9) . . . . no
C2 Si1 Si2 Si5 43.23(10) . . . . no
P1 Si1 C2 C3 44.90(16) . . . . no
P1 Si1 C2 C7 158.78(13) . . . . no
P1 Si1 C2 C21 -81.39(16) . . . . no
Si2 Si1 C2 C3 170.49(11) . . . . no
Si2 Si1 C2 C7 -75.63(16) . . . . no
Si2 Si1 C2 C21 44.20(19) . . . . no
N3 Si1 C2 C3 -70.61(17) . . . . no
N3 Si1 C2 C7 43.27(18) . . . . no
N3 Si1 C2 C21 163.11(16) . . . . no
Si1 Si2 Si3 C50 177.59(9) . . . . no
Si1 Si2 Si3 C51 -64.05(9) . . . . no
Si1 Si2 Si3 C52 57.20(11) . . . . no
Si4 Si2 Si3 C50 -74.47(9) . . . . no
Si4 Si2 Si3 C51 43.89(9) . . . . no
Si4 Si2 Si3 C52 165.13(11) . . . . no
Si5 Si2 Si3 C50 44.12(9) . . . . no
Si5 Si2 Si3 C51 162.49(9) . . . . no
Si5 Si2 Si3 C52 -76.28(11) . . . . no
Si1 Si2 Si4 C31 159.91(9) . . . . no
Si1 Si2 Si4 C32 -77.49(9) . . . . no
Si1 Si2 Si4 C33 43.18(9) . . . . no
Si3 Si2 Si4 C31 41.18(9) . . . . no
Si3 Si2 Si4 C32 163.78(9) . . . . no
Si3 Si2 Si4 C33 -75.55(9) . . . . no
Si5 Si2 Si4 C31 -77.82(9) . . . . no
Si5 Si2 Si4 C32 44.78(9) . . . . no
Si5 Si2 Si4 C33 165.45(9) . . . . no
Si1 Si2 Si5 C26 -176.30(8) . . . . no
Si1 Si2 Si5 C34 -56.73(9) . . . . no
Si1 Si2 Si5 C43 64.32(8) . . . . no
Si3 Si2 Si5 C26 -43.37(8) . . . . no
Si3 Si2 Si5 C34 76.20(9) . . . . no
Si3 Si2 Si5 C43 -162.76(8) . . . . no
Si4 Si2 Si5 C26 71.47(8) . . . . no
Si4 Si2 Si5 C34 -168.97(8) . . . . no
Si4 Si2 Si5 C43 -47.93(8) . . . . no
Si2 Si5 C26 C27 -54.5(2) . . . . no
Si2 Si5 C26 C41 130.18(18) . . . . no
C34 Si5 C26 C27 -175.4(2) . . . . no
C34 Si5 C26 C41 9.3(2) . . . . no
C43 Si5 C26 C27 67.0(2) . . . . no
C43 Si5 C26 C41 -108.3(2) . . . . no
Si2 Si5 C34 C35 117.8(2) . . . . no
Si2 Si5 C34 C40 -59.5(2) . . . . no
C26 Si5 C34 C35 -119.0(2) . . . . no
C26 Si5 C34 C40 63.7(2) . . . . no
C43 Si5 C34 C35 -3.6(2) . . . . no
C43 Si5 C34 C40 179.11(18) . . . . no
Si2 Si5 C43 C44 -54.4(2) . . . . no
Si2 Si5 C43 C49 124.27(18) . . . . no
C26 Si5 C43 C44 -177.74(19) . . . . no
C26 Si5 C43 C49 1.0(2) . . . . no
C34 Si5 C43 C44 66.4(2) . . . . no
C34 Si5 C43 C49 -114.9(2) . . . . no
C17 N1 C1 P1 179.37(16) . . . . no
C17 N1 C1 N2 -0.2(2) . . . . no
C24 N1 C1 P1 8.0(3) . . . . no
C24 N1 C1 N2 -171.49(19) . . . . no
C1 N1 C17 C18 0.8(3) . . . . no
C24 N1 C17 C18 171.8(2) . . . . no
C1 N1 C24 C13 -96.0(3) . . . . no
C1 N1 C24 C25 83.2(3) . . . . no
C17 N1 C24 C13 94.1(3) . . . . no
C17 N1 C24 C25 -86.7(3) . . . . no
C3 N2 C1 P1 -5.6(3) . . . . no
C3 N2 C1 N1 173.85(19) . . . . no
C18 N2 C1 P1 179.97(18) . . . . no
C18 N2 C1 N1 -0.6(2) . . . . no
C1 N2 C3 C2 62.2(3) . . . . no
C1 N2 C3 C4 -109.5(2) . . . . no
C18 N2 C3 C2 -124.2(2) . . . . no
C18 N2 C3 C4 64.1(3) . . . . no
C1 N2 C18 C17 1.1(3) . . . . no
C3 N2 C18 C17 -173.2(2) . . . . no
Si1 C2 C3 N2 -74.93(19) . . . . no
Si1 C2 C3 C4 96.0(2) . . . . no
C7 C2 C3 N2 173.38(18) . . . . no
C7 C2 C3 C4 -15.7(3) . . . . no
C21 C2 C3 N2 51.8(3) . . . . no
C21 C2 C3 C4 -137.3(2) . . . . no
Si1 C2 C7 C6 -98.5(3) . . . . no
C3 C2 C7 C6 9.7(3) . . . . no
C21 C2 C7 C6 136.1(3) . . . . no
Si1 C2 C21 C22 54.6(2) . . . . no
Si1 C2 C21 C23 -178.72(16) . . . . no
C3 C2 C21 C22 -63.9(3) . . . . no
C3 C2 C21 C23 62.8(3) . . . . no
C7 C2 C21 C22 173.7(2) . . . . no
C7 C2 C21 C23 -59.6(2) . . . . no
N2 C3 C4 C5 -178.1(2) . . . . no
N2 C3 C4 C28 7.5(3) . . . . no
C2 C3 C4 C5 11.3(4) . . . . no
C2 C3 C4 C28 -163.2(2) . . . . no
C3 C4 C5 C6 0.4(3) . . . . no
C28 C4 C5 C6 175.2(2) . . . . no
C3 C4 C28 C29 -136.6(3) . . . . no
C3 C4 C28 C30 99.0(3) . . . . no
C5 C4 C28 C29 48.7(3) . . . . no
C5 C4 C28 C30 -75.6(3) . . . . no
C4 C5 C6 C7 -6.0(4) . . . . no
C5 C6 C7 C2 0.2(4) . . . . no
C27 C8 C9 C10 -178.7(2) . . . . no
C27 C8 C9 C42 0.9(4) . . . . no
C9 C8 C27 C26 0.8(4) . . . . no
C8 C9 C42 C41 -2.0(4) . . . . no
C10 C9 C42 C41 177.7(2) . . . . no
C11 C12 C13 C14 83.7(3) . . . . no
C11 C12 C13 C24 -94.8(3) . . . . no
C54 C12 C13 C14 -39.3(3) . . . . no
C54 C12 C13 C24 142.2(2) . . . . no
C12 C13 C14 C15 180.0(2) . . . . no
C24 C13 C14 C15 -1.5(4) . . . . no
C12 C13 C24 N1 -1.6(3) . . . . no
C12 C13 C24 C25 179.3(2) . . . . no
C14 C13 C24 N1 179.9(2) . . . . no
C14 C13 C24 C25 0.8(3) . . . . no
C13 C14 C15 C16 1.6(4) . . . . no
C14 C15 C16 C25 -0.9(4) . . . . no
C15 C16 C25 C20 178.6(2) . . . . no
C15 C16 C25 C24 0.2(4) . . . . no
N1 C17 C18 N2 -1.1(3) . . . . no
C19 C20 C25 C16 58.3(3) . . . . no
C19 C20 C25 C24 -123.4(2) . . . . no
C53 C20 C25 C16 -65.8(3) . . . . no
C53 C20 C25 C24 112.5(3) . . . . no
N1 C24 C25 C16 -179.3(2) . . . . no
N1 C24 C25 C20 2.4(3) . . . . no
C13 C24 C25 C16 -0.1(3) . . . . no
C13 C24 C25 C20 -178.5(2) . . . . no
Si5 C26 C27 C8 -177.1(2) . . . . no
C41 C26 C27 C8 -1.5(4) . . . . no
Si5 C26 C41 C42 176.02(19) . . . . no
C27 C26 C41 C42 0.5(4) . . . . no
Si5 C34 C35 C36 -175.6(2) . . . . no
C40 C34 C35 C36 1.9(4) . . . . no
Si5 C34 C40 C39 176.73(19) . . . . no
C35 C34 C40 C39 -0.8(4) . . . . no
C34 C35 C36 C37 -1.1(4) . . . . no
C35 C36 C37 C38 179.6(3) . . . . no
C35 C36 C37 C39 -0.9(4) . . . . no
C36 C37 C39 C40 2.0(4) . . . . no
C38 C37 C39 C40 -178.5(3) . . . . no
C37 C39 C40 C34 -1.2(4) . . . . no
C26 C41 C42 C9 1.3(4) . . . . no
Si5 C43 C44 C45 177.83(18) . . . . no
C49 C43 C44 C45 -0.9(3) . . . . no
Si5 C43 C49 C48 -177.5(2) . . . . no
C44 C43 C49 C48 1.3(4) . . . . no
C43 C44 C45 C46 -0.1(4) . . . . no
C44 C45 C46 C47 -179.9(2) . . . . no
C44 C45 C46 C48 0.8(4) . . . . no
C45 C46 C48 C49 -0.5(4) . . . . no
C47 C46 C48 C49 -179.7(2) . . . . no
C46 C48 C49 C43 -0.6(4) . . . . no
C55 C56 C57 C58 -175.9(3) . . . . no
C56 C57 C58 C59 177.3(4) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C12 H12 N1 1.0000 2.4500 2.891(3) 106.00 . yes
C20 H20 N1 1.0000 2.3900 2.893(3) 110.00 . yes
C22 H22A N2 0.9800 2.5200 2.979(3) 109.00 . yes
C28 H28 N2 1.0000 2.3900 2.861(3) 108.00 . 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
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
