# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 2300364'
loop_
_audit_author_name
_audit_author_address
'Franziska Hanusch'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2023-10-10 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H63 Ge N2 P Si'
# 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            'C55 H63 Ge N2 P Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         883.74
_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'
Ge Ge 0.1547 1.8001 ' 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           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                   17.1513(8)
_cell_length_b                   13.5641(7)
_cell_length_c                   20.7152(9)
_cell_angle_alpha                90
_cell_angle_beta                 98.907(2)
_cell_angle_gamma                90
_cell_volume                     4761.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9563
_cell_measurement_theta_min      2.8347
_cell_measurement_theta_max      25.3616
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear red'

_exptl_crystal_size_max          0.394
_exptl_crystal_size_mid          0.251
_exptl_crystal_size_min          0.231
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1872
_exptl_absorpt_coefficient_mu    0.740
_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
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.7168
_exptl_absorpt_correction_T_max  0.7452

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             F. Hanusch
scanspeed                           5
dx                                  40
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            203443
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0109
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             8726
# number of observed reflections (> n sig(I))
_reflns_number_gt                8022
_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  'SHELXL-201n (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2003)'

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

# 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)+(0.0306P)²+4.6833P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     direct
_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         8726
_refine_ls_number_parameters     561
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0774
_refine_ls_wR_factor_gt          0.0721
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.545
_refine_diff_density_min         -0.646
_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
Ge1 Ge Uani 0.69462(2) 0.34358(2) 0.32276(2) 1.000 0.0187(1) d . . .
P1 P Uani 0.58920(3) 0.44273(4) 0.30814(2) 1.000 0.0207(1) d . . .
Si1 Si Uani 0.52363(3) 0.33976(3) 0.23752(2) 1.000 0.0145(1) d . . .
N1 N Uani 0.44969(8) 0.23199(11) 0.33859(7) 1.000 0.0164(4) d . . .
N2 N Uani 0.44906(8) 0.14762(11) 0.25111(7) 1.000 0.0165(4) d . . .
C1 C Uani 0.44777(9) 0.40059(12) 0.17197(8) 1.000 0.0151(5) d . . .
C2 C Uani 0.37093(10) 0.42794(13) 0.18128(8) 1.000 0.0165(5) d . . .
C3 C Uani 0.32344(10) 0.48541(14) 0.13494(9) 1.000 0.0207(5) d . . .
C4 C Uani 0.34948(11) 0.51603(14) 0.07841(9) 1.000 0.0219(5) d . . .
C5 C Uani 0.42329(10) 0.48621(13) 0.06673(8) 1.000 0.0199(5) d . . .
C6 C Uani 0.47209(10) 0.42943(12) 0.11217(8) 1.000 0.0159(5) d . . .
C7 C Uani 0.33291(9) 0.39670(13) 0.23866(8) 1.000 0.0166(5) d . . .
C8 C Uani 0.28925(10) 0.30878(13) 0.23513(8) 1.000 0.0183(5) d . . .
C9 C Uani 0.24788(10) 0.28506(14) 0.28588(9) 1.000 0.0216(5) d . . .
C10 C Uani 0.24616(10) 0.34787(14) 0.33870(9) 1.000 0.0226(5) d . . .
C11 C Uani 0.28896(10) 0.43511(14) 0.34104(8) 1.000 0.0216(5) d . . .
C12 C Uani 0.33304(10) 0.46063(13) 0.29200(8) 1.000 0.0185(5) d . . .
C13 C Uani 0.28293(11) 0.24173(14) 0.17644(9) 1.000 0.0229(5) d . . .
C14 C Uani 0.19651(13) 0.32240(17) 0.39056(10) 1.000 0.0340(6) d . . .
C15 C Uani 0.37950(11) 0.55523(14) 0.29634(9) 1.000 0.0223(5) d . . .
C16 C Uani 0.55022(10) 0.39674(12) 0.09568(8) 1.000 0.0150(4) d . . .
C17 C Uani 0.61849(10) 0.45223(12) 0.11602(8) 1.000 0.0164(5) d . . .
C18 C Uani 0.69103(10) 0.41464(13) 0.10558(8) 1.000 0.0183(5) d . . .
C19 C Uani 0.69736(10) 0.32532(13) 0.07402(8) 1.000 0.0188(5) d . . .
C20 C Uani 0.62813(10) 0.27520(13) 0.04989(8) 1.000 0.0179(5) d . . .
C21 C Uani 0.55472(10) 0.30949(13) 0.05990(8) 1.000 0.0168(5) d . . .
C22 C Uani 0.61438(11) 0.55219(13) 0.14672(9) 1.000 0.0220(5) d . . .
C23 C Uani 0.77689(11) 0.28394(15) 0.06618(10) 1.000 0.0257(6) d . . .
C24 C Uani 0.48124(11) 0.25386(14) 0.03086(9) 1.000 0.0231(5) d . . .
C25 C Uani 0.76810(9) 0.41261(12) 0.39469(8) 1.000 0.0153(5) d . . .
C26 C Uani 0.83648(10) 0.45728(12) 0.37822(8) 1.000 0.0166(5) d . . .
C27 C Uani 0.89435(10) 0.49531(13) 0.42623(9) 1.000 0.0189(5) d . . .
C28 C Uani 0.88733(10) 0.48765(13) 0.49177(8) 1.000 0.0201(5) d . . .
C29 C Uani 0.82182(10) 0.44104(13) 0.50896(8) 1.000 0.0192(5) d . . .
C30 C Uani 0.76228(10) 0.40429(12) 0.46141(8) 1.000 0.0162(5) d . . .
C31 C Uani 0.84884(9) 0.46734(12) 0.30837(8) 1.000 0.0161(5) d . . .
C32 C Uani 0.89214(10) 0.39571(13) 0.27978(9) 1.000 0.0198(5) d . . .
C33 C Uani 0.90908(10) 0.41180(14) 0.21690(9) 1.000 0.0210(5) d . . .
C34 C Uani 0.88558(10) 0.49723(13) 0.18220(8) 1.000 0.0194(5) d . . .
C35 C Uani 0.84164(10) 0.56632(13) 0.21096(8) 1.000 0.0183(5) d . . .
C36 C Uani 0.82206(10) 0.55216(12) 0.27312(8) 1.000 0.0169(5) d . . .
C37 C Uani 0.92005(12) 0.30321(14) 0.31625(10) 1.000 0.0294(6) d . . .
C38 C Uani 0.90484(11) 0.51480(15) 0.11444(9) 1.000 0.0248(5) d . . .
C39 C Uani 0.77336(11) 0.62807(13) 0.30214(9) 1.000 0.0211(5) d . . .
C40 C Uani 0.69242(10) 0.35978(13) 0.48586(8) 1.000 0.0176(5) d . . .
C41 C Uani 0.63424(10) 0.42312(14) 0.50320(8) 1.000 0.0198(5) d . . .
C42 C Uani 0.57570(11) 0.38483(16) 0.53547(8) 1.000 0.0249(6) d . . .
C43 C Uani 0.57163(11) 0.28459(17) 0.54885(9) 1.000 0.0288(6) d . . .
C44 C Uani 0.62711(11) 0.22259(15) 0.52821(9) 1.000 0.0271(6) d . . .
C45 C Uani 0.68850(10) 0.25818(14) 0.49739(9) 1.000 0.0224(5) d . . .
C46 C Uani 0.63490(11) 0.53106(14) 0.48646(9) 1.000 0.0234(5) d . . .
C47 C Uani 0.50816(13) 0.2462(2) 0.58539(11) 1.000 0.0433(8) d . . .
C48 C Uani 0.75053(12) 0.18943(15) 0.47953(11) 1.000 0.0304(6) d . . .
C49 C Uani 0.46955(9) 0.23653(13) 0.27800(8) 1.000 0.0157(4) d . . .
C50 C Uani 0.41660(10) 0.14183(13) 0.34928(9) 1.000 0.0198(5) d . . .
C51 C Uani 0.41602(10) 0.08798(13) 0.29408(9) 1.000 0.0197(5) d . . .
C52 C Uani 0.46262(11) 0.30864(14) 0.38871(8) 1.000 0.0228(5) d . . .
C53 C Uani 0.38973(12) 0.11622(16) 0.41230(10) 1.000 0.0295(6) d . . .
C54 C Uani 0.38752(11) -0.01363(14) 0.27752(10) 1.000 0.0279(6) d . . .
C55 C Uani 0.46405(11) 0.11355(14) 0.18712(8) 1.000 0.0223(5) d . . .
H1 H Uiso 0.5693(12) 0.2800(15) 0.2054(10) 1.000 0.026(5) d . . .
H3 H Uiso 0.27217 0.50380 0.14248 1.000 0.0250 c RU . .
H4 H Uiso 0.31729 0.55694 0.04798 1.000 0.0260 c RU . .
H5 H Uiso 0.44082 0.50479 0.02715 1.000 0.0240 c RU . .
H9 H Uiso 0.22010 0.22430 0.28434 1.000 0.0260 c RU . .
H11 H Uiso 0.28831 0.47863 0.37688 1.000 0.0260 c RU . .
H13A H Uiso 0.23653 0.26008 0.14492 1.000 0.0340 c RU . .
H13B H Uiso 0.27764 0.17330 0.19029 1.000 0.0340 c RU . .
H13C H Uiso 0.33050 0.24827 0.15597 1.000 0.0340 c RU . .
H14A H Uiso 0.14511 0.35508 0.38052 1.000 0.0510 c RU . .
H14B H Uiso 0.22337 0.34473 0.43327 1.000 0.0510 c RU . .
H14C H Uiso 0.18885 0.25084 0.39153 1.000 0.0510 c RU . .
H15A H Uiso 0.36827 0.59050 0.25465 1.000 0.0330 c RU . .
H15B H Uiso 0.43601 0.54028 0.30595 1.000 0.0330 c RU . .
H15C H Uiso 0.36445 0.59649 0.33125 1.000 0.0330 c RU . .
H18 H Uiso 0.73760 0.45117 0.12050 1.000 0.0220 c RU . .
H20 H Uiso 0.63123 0.21597 0.02594 1.000 0.0220 c RU . .
H22A H Uiso 0.66794 0.57602 0.16225 1.000 0.0330 c RU . .
H22B H Uiso 0.58509 0.54739 0.18364 1.000 0.0330 c RU . .
H22C H Uiso 0.58743 0.59830 0.11427 1.000 0.0330 c RU . .
H23A H Uiso 0.77168 0.21354 0.05578 1.000 0.0380 c RU . .
H23B H Uiso 0.81362 0.29278 0.10696 1.000 0.0380 c RU . .
H23C H Uiso 0.79710 0.31860 0.03069 1.000 0.0380 c RU . .
H24A H Uiso 0.45556 0.28811 -0.00840 1.000 0.0350 c RU . .
H24B H Uiso 0.44486 0.25042 0.06291 1.000 0.0350 c RU . .
H24C H Uiso 0.49565 0.18697 0.01926 1.000 0.0350 c RU . .
H27 H Uiso 0.93924 0.52693 0.41393 1.000 0.0230 c RU . .
H28 H Uiso 0.92689 0.51399 0.52439 1.000 0.0240 c RU . .
H29 H Uiso 0.81726 0.43391 0.55385 1.000 0.0230 c RU . .
H33 H Uiso 0.93748 0.36300 0.19724 1.000 0.0250 c RU . .
H35 H Uiso 0.82456 0.62465 0.18757 1.000 0.0220 c RU . .
H37A H Uiso 0.94556 0.26007 0.28782 1.000 0.0440 c RU . .
H37B H Uiso 0.87484 0.26897 0.32963 1.000 0.0440 c RU . .
H37C H Uiso 0.95793 0.32033 0.35505 1.000 0.0440 c RU . .
H38A H Uiso 0.86270 0.48750 0.08201 1.000 0.0370 c RU . .
H38B H Uiso 0.95491 0.48251 0.11021 1.000 0.0370 c RU . .
H38C H Uiso 0.90940 0.58580 0.10711 1.000 0.0370 c RU . .
H39A H Uiso 0.76143 0.68300 0.27147 1.000 0.0320 c RU . .
H39B H Uiso 0.80300 0.65261 0.34325 1.000 0.0320 c RU . .
H39C H Uiso 0.72399 0.59793 0.31057 1.000 0.0320 c RU . .
H42 H Uiso 0.53759 0.42810 0.54870 1.000 0.0300 c RU . .
H44 H Uiso 0.62333 0.15366 0.53523 1.000 0.0330 c RU . .
H46A H Uiso 0.62063 0.53942 0.43912 1.000 0.0350 c RU . .
H46B H Uiso 0.68780 0.55801 0.50066 1.000 0.0350 c RU . .
H46C H Uiso 0.59671 0.56605 0.50872 1.000 0.0350 c RU . .
H47A H Uiso 0.45721 0.24697 0.55649 1.000 0.0650 c RU . .
H47B H Uiso 0.50524 0.28812 0.62346 1.000 0.0650 c RU . .
H47C H Uiso 0.52089 0.17850 0.59993 1.000 0.0650 c RU . .
H48A H Uiso 0.75556 0.19863 0.43343 1.000 0.0460 c RU . .
H48B H Uiso 0.73526 0.12114 0.48667 1.000 0.0460 c RU . .
H48C H Uiso 0.80119 0.20370 0.50684 1.000 0.0460 c RU . .
H52A H Uiso 0.47486 0.37109 0.36871 1.000 0.0340 c RU . .
H52B H Uiso 0.50682 0.28974 0.42227 1.000 0.0340 c RU . .
H52C H Uiso 0.41486 0.31648 0.40876 1.000 0.0340 c RU . .
H53A H Uiso 0.34562 0.15906 0.41887 1.000 0.0440 c RU . .
H53B H Uiso 0.43339 0.12551 0.44832 1.000 0.0440 c RU . .
H53C H Uiso 0.37252 0.04726 0.41112 1.000 0.0440 c RU . .
H54A H Uiso 0.34111 -0.01091 0.24340 1.000 0.0420 c RU . .
H54B H Uiso 0.37330 -0.04544 0.31655 1.000 0.0420 c RU . .
H54C H Uiso 0.42935 -0.05159 0.26169 1.000 0.0420 c RU . .
H55A H Uiso 0.41561 0.08525 0.16290 1.000 0.0330 c RU . .
H55B H Uiso 0.50558 0.06327 0.19301 1.000 0.0330 c RU . .
H55C H Uiso 0.48101 0.16932 0.16261 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
Ge1 P1 2.2361(6) . . yes
Ge1 C25 2.0258(17) . . yes
P1 Si1 2.2014(7) . . yes
Si1 C1 1.9158(17) . . yes
Si1 C49 1.9404(17) . . yes
Si1 H1 1.37(2) . . no
N1 C50 1.380(2) . . yes
N1 C52 1.462(2) . . yes
N1 C49 1.352(2) . . yes
N2 C49 1.352(2) . . yes
N2 C51 1.387(2) . . yes
N2 C55 1.464(2) . . yes
C1 C2 1.411(2) . . no
C1 C6 1.422(2) . . no
C2 C7 1.503(2) . . no
C2 C3 1.397(3) . . no
C3 C4 1.380(3) . . no
C4 C5 1.386(3) . . no
C5 C6 1.391(2) . . no
C6 C16 1.500(2) . . no
C7 C8 1.404(2) . . no
C7 C12 1.404(2) . . no
C8 C13 1.509(3) . . no
C8 C9 1.394(2) . . no
C9 C10 1.391(3) . . no
C10 C11 1.389(3) . . no
C10 C14 1.511(3) . . no
C11 C12 1.400(2) . . no
C12 C15 1.506(3) . . no
C16 C21 1.405(2) . . no
C16 C17 1.401(2) . . no
C17 C18 1.392(2) . . no
C17 C22 1.504(2) . . no
C18 C19 1.389(2) . . no
C19 C20 1.392(2) . . no
C19 C23 1.507(3) . . no
C20 C21 1.388(2) . . no
C21 C24 1.512(3) . . no
C25 C30 1.406(2) . . no
C25 C26 1.408(2) . . no
C26 C27 1.391(2) . . no
C26 C31 1.501(2) . . no
C27 C28 1.385(2) . . no
C28 C29 1.383(2) . . no
C29 C30 1.396(2) . . no
C30 C40 1.498(2) . . no
C31 C36 1.401(2) . . no
C31 C32 1.408(2) . . no
C32 C33 1.395(3) . . no
C32 C37 1.504(3) . . no
C33 C34 1.390(3) . . no
C34 C35 1.393(2) . . no
C34 C38 1.510(2) . . no
C35 C36 1.393(2) . . no
C36 C39 1.508(2) . . no
C40 C41 1.405(2) . . no
C40 C45 1.402(3) . . no
C41 C46 1.505(3) . . no
C41 C42 1.390(3) . . no
C42 C43 1.392(3) . . no
C43 C47 1.511(3) . . no
C43 C44 1.386(3) . . no
C44 C45 1.399(3) . . no
C45 C48 1.503(3) . . no
C50 C53 1.491(3) . . no
C50 C51 1.356(3) . . no
C51 C54 1.485(3) . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C9 H9 0.9500 . . no
C11 H11 0.9500 . . 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
C18 H18 0.9500 . . no
C20 H20 0.9500 . . 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
C24 H24A 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24C 0.9800 . . no
C27 H27 0.9500 . . no
C28 H28 0.9500 . . no
C29 H29 0.9500 . . no
C33 H33 0.9500 . . no
C35 H35 0.9500 . . no
C37 H37A 0.9800 . . no
C37 H37B 0.9800 . . no
C37 H37C 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
C42 H42 0.9500 . . no
C44 H44 0.9500 . . no
C46 H46A 0.9800 . . no
C46 H46B 0.9800 . . no
C46 H46C 0.9800 . . no
C47 H47A 0.9800 . . no
C47 H47B 0.9800 . . no
C47 H47C 0.9800 . . no
C48 H48A 0.9800 . . no
C48 H48B 0.9800 . . no
C48 H48C 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 H55A 0.9800 . . no
C55 H55B 0.9800 . . no
C55 H55C 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
P1 Ge1 C25 102.68(5) . . . yes
Ge1 P1 Si1 91.58(2) . . . yes
P1 Si1 C1 114.76(5) . . . yes
P1 Si1 C49 113.57(5) . . . yes
C1 Si1 C49 107.43(7) . . . yes
C49 Si1 H1 97.5(9) . . . no
P1 Si1 H1 115.3(9) . . . no
C1 Si1 H1 106.7(9) . . . no
C49 N1 C50 110.99(15) . . . yes
C50 N1 C52 122.49(14) . . . yes
C49 N1 C52 126.49(15) . . . yes
C51 N2 C55 122.92(15) . . . yes
C49 N2 C51 111.21(14) . . . yes
C49 N2 C55 125.73(15) . . . yes
Si1 C1 C2 124.24(12) . . . yes
Si1 C1 C6 118.51(12) . . . yes
C2 C1 C6 116.94(15) . . . no
C1 C2 C3 120.70(15) . . . no
C1 C2 C7 124.26(15) . . . no
C3 C2 C7 115.01(15) . . . no
C2 C3 C4 121.35(16) . . . no
C3 C4 C5 119.00(17) . . . no
C4 C5 C6 120.91(16) . . . no
C1 C6 C5 120.99(15) . . . no
C1 C6 C16 120.66(14) . . . no
C5 C6 C16 118.33(15) . . . no
C8 C7 C12 120.09(15) . . . no
C2 C7 C12 120.02(15) . . . no
C2 C7 C8 119.45(15) . . . no
C7 C8 C9 119.11(16) . . . no
C7 C8 C13 121.68(15) . . . no
C9 C8 C13 119.15(16) . . . no
C8 C9 C10 121.82(17) . . . no
C11 C10 C14 121.53(17) . . . no
C9 C10 C11 118.28(16) . . . no
C9 C10 C14 120.16(17) . . . no
C10 C11 C12 121.79(16) . . . no
C7 C12 C11 118.87(16) . . . no
C7 C12 C15 120.63(15) . . . no
C11 C12 C15 120.49(15) . . . no
C17 C16 C21 119.98(16) . . . no
C6 C16 C21 119.54(15) . . . no
C6 C16 C17 120.48(15) . . . no
C18 C17 C22 119.83(15) . . . no
C16 C17 C18 118.82(15) . . . no
C16 C17 C22 121.33(15) . . . no
C17 C18 C19 121.97(16) . . . no
C18 C19 C20 118.07(16) . . . no
C18 C19 C23 120.91(16) . . . no
C20 C19 C23 121.02(16) . . . no
C19 C20 C21 121.73(16) . . . no
C20 C21 C24 119.55(16) . . . no
C16 C21 C20 119.11(16) . . . no
C16 C21 C24 121.33(16) . . . no
Ge1 C25 C26 117.86(12) . . . yes
Ge1 C25 C30 123.73(12) . . . yes
C26 C25 C30 117.48(15) . . . no
C27 C26 C31 117.65(15) . . . no
C25 C26 C27 121.01(15) . . . no
C25 C26 C31 121.33(15) . . . no
C26 C27 C28 120.81(16) . . . no
C27 C28 C29 118.94(16) . . . no
C28 C29 C30 121.07(15) . . . no
C25 C30 C29 120.63(15) . . . no
C25 C30 C40 123.17(15) . . . no
C29 C30 C40 116.18(14) . . . no
C32 C31 C36 119.93(15) . . . no
C26 C31 C32 120.35(15) . . . no
C26 C31 C36 119.55(14) . . . no
C31 C32 C33 118.98(16) . . . no
C31 C32 C37 120.79(16) . . . no
C33 C32 C37 120.23(16) . . . no
C32 C33 C34 121.85(17) . . . no
C33 C34 C38 121.65(16) . . . no
C35 C34 C38 120.14(16) . . . no
C33 C34 C35 118.19(16) . . . no
C34 C35 C36 121.76(16) . . . no
C31 C36 C35 119.22(15) . . . no
C31 C36 C39 120.65(15) . . . no
C35 C36 C39 120.12(15) . . . no
C30 C40 C41 118.48(15) . . . no
C30 C40 C45 121.04(15) . . . no
C41 C40 C45 120.19(16) . . . no
C40 C41 C46 120.33(16) . . . no
C40 C41 C42 119.27(17) . . . no
C42 C41 C46 120.40(17) . . . no
C41 C42 C43 121.54(18) . . . no
C42 C43 C44 118.25(18) . . . no
C44 C43 C47 121.8(2) . . . no
C42 C43 C47 119.91(19) . . . no
C43 C44 C45 122.17(19) . . . no
C40 C45 C48 120.89(16) . . . no
C40 C45 C44 118.44(17) . . . no
C44 C45 C48 120.63(17) . . . no
Si1 C49 N1 129.80(13) . . . yes
Si1 C49 N2 125.23(12) . . . yes
N1 C49 N2 104.78(14) . . . yes
C51 C50 C53 130.55(17) . . . no
N1 C50 C51 106.95(16) . . . yes
N1 C50 C53 122.50(16) . . . yes
N2 C51 C50 106.06(15) . . . yes
N2 C51 C54 123.07(16) . . . yes
C50 C51 C54 130.86(17) . . . no
C2 C3 H3 119.00 . . . no
C4 C3 H3 119.00 . . . no
C3 C4 H4 121.00 . . . no
C5 C4 H4 121.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
C8 C9 H9 119.00 . . . no
C10 C9 H9 119.00 . . . no
C10 C11 H11 119.00 . . . no
C12 C11 H11 119.00 . . . no
C8 C13 H13A 109.00 . . . no
C8 C13 H13B 109.00 . . . no
C8 C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 109.00 . . . no
H13B C13 H13C 109.00 . . . no
C10 C14 H14A 109.00 . . . no
C10 C14 H14B 109.00 . . . no
C10 C14 H14C 109.00 . . . no
H14A C14 H14B 109.00 . . . no
H14A C14 H14C 109.00 . . . no
H14B C14 H14C 109.00 . . . no
C12 C15 H15A 109.00 . . . no
C12 C15 H15B 109.00 . . . no
C12 C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
C17 C18 H18 119.00 . . . no
C19 C18 H18 119.00 . . . no
C19 C20 H20 119.00 . . . no
C21 C20 H20 119.00 . . . no
C17 C22 H22A 109.00 . . . no
C17 C22 H22B 109.00 . . . no
C17 C22 H22C 109.00 . . . no
H22A C22 H22B 109.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . no
C19 C23 H23A 109.00 . . . no
C19 C23 H23B 109.00 . . . no
C19 C23 H23C 109.00 . . . no
H23A C23 H23B 109.00 . . . no
H23A C23 H23C 109.00 . . . no
H23B C23 H23C 109.00 . . . no
C21 C24 H24A 109.00 . . . no
C21 C24 H24B 109.00 . . . no
C21 C24 H24C 109.00 . . . no
H24A C24 H24B 109.00 . . . no
H24A C24 H24C 109.00 . . . no
H24B C24 H24C 109.00 . . . no
C26 C27 H27 120.00 . . . no
C28 C27 H27 120.00 . . . no
C27 C28 H28 121.00 . . . no
C29 C28 H28 121.00 . . . no
C28 C29 H29 119.00 . . . no
C30 C29 H29 119.00 . . . no
C32 C33 H33 119.00 . . . no
C34 C33 H33 119.00 . . . no
C34 C35 H35 119.00 . . . no
C36 C35 H35 119.00 . . . no
C32 C37 H37A 109.00 . . . no
C32 C37 H37B 109.00 . . . no
C32 C37 H37C 109.00 . . . no
H37A C37 H37B 109.00 . . . no
H37A C37 H37C 109.00 . . . no
H37B C37 H37C 109.00 . . . no
C34 C38 H38A 109.00 . . . no
C34 C38 H38B 109.00 . . . no
C34 C38 H38C 109.00 . . . no
H38A C38 H38B 109.00 . . . no
H38A C38 H38C 109.00 . . . no
H38B C38 H38C 109.00 . . . no
C36 C39 H39A 109.00 . . . no
C36 C39 H39B 109.00 . . . no
C36 C39 H39C 109.00 . . . no
H39A C39 H39B 109.00 . . . no
H39A C39 H39C 109.00 . . . no
H39B C39 H39C 109.00 . . . no
C41 C42 H42 119.00 . . . no
C43 C42 H42 119.00 . . . no
C43 C44 H44 119.00 . . . no
C45 C44 H44 119.00 . . . no
C41 C46 H46A 109.00 . . . no
C41 C46 H46B 109.00 . . . no
C41 C46 H46C 109.00 . . . no
H46A C46 H46B 109.00 . . . no
H46A C46 H46C 109.00 . . . no
H46B C46 H46C 109.00 . . . no
C43 C47 H47A 109.00 . . . no
C43 C47 H47B 109.00 . . . no
C43 C47 H47C 109.00 . . . no
H47A C47 H47B 109.00 . . . no
H47A C47 H47C 109.00 . . . no
H47B C47 H47C 109.00 . . . no
C45 C48 H48A 109.00 . . . no
C45 C48 H48B 109.00 . . . no
C45 C48 H48C 109.00 . . . no
H48A C48 H48B 109.00 . . . no
H48A C48 H48C 109.00 . . . no
H48B C48 H48C 109.00 . . . no
N1 C52 H52A 109.00 . . . no
N1 C52 H52B 109.00 . . . no
N1 C52 H52C 109.00 . . . no
H52A C52 H52B 109.00 . . . no
H52A C52 H52C 109.00 . . . no
H52B C52 H52C 109.00 . . . no
C50 C53 H53A 109.00 . . . no
C50 C53 H53B 109.00 . . . no
C50 C53 H53C 109.00 . . . no
H53A C53 H53B 109.00 . . . no
H53A C53 H53C 109.00 . . . no
H53B C53 H53C 109.00 . . . no
C51 C54 H54A 109.00 . . . no
C51 C54 H54B 109.00 . . . no
C51 C54 H54C 109.00 . . . no
H54A C54 H54B 109.00 . . . no
H54A C54 H54C 109.00 . . . no
H54B C54 H54C 109.00 . . . no
N2 C55 H55A 109.00 . . . no
N2 C55 H55B 109.00 . . . no
N2 C55 H55C 109.00 . . . no
H55A C55 H55B 109.00 . . . no
H55A C55 H55C 109.00 . . . no
H55B C55 H55C 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
C25 Ge1 P1 Si1 -175.07(5) . . . . no
P1 Ge1 C25 C26 -109.80(12) . . . . no
P1 Ge1 C25 C30 81.53(14) . . . . no
Ge1 P1 Si1 C1 -150.45(6) . . . . no
Ge1 P1 Si1 C49 85.43(6) . . . . no
P1 Si1 C1 C2 -82.24(15) . . . . no
P1 Si1 C1 C6 91.14(13) . . . . no
C49 Si1 C1 C2 45.08(16) . . . . no
C49 Si1 C1 C6 -141.54(13) . . . . no
P1 Si1 C49 N1 18.49(17) . . . . no
P1 Si1 C49 N2 -155.74(12) . . . . no
C1 Si1 C49 N1 -109.52(16) . . . . no
C1 Si1 C49 N2 76.25(15) . . . . no
C50 N1 C49 Si1 -175.65(13) . . . . no
C50 N1 C49 N2 -0.52(18) . . . . no
C52 N1 C49 Si1 2.4(3) . . . . no
C52 N1 C49 N2 177.51(15) . . . . no
C49 N1 C50 C51 0.3(2) . . . . no
C49 N1 C50 C53 179.53(16) . . . . no
C52 N1 C50 C51 -177.78(15) . . . . no
C52 N1 C50 C53 1.4(3) . . . . no
C51 N2 C49 Si1 175.93(12) . . . . no
C51 N2 C49 N1 0.51(18) . . . . no
C55 N2 C49 Si1 0.1(2) . . . . no
C55 N2 C49 N1 -175.31(15) . . . . no
C49 N2 C51 C50 -0.31(19) . . . . no
C49 N2 C51 C54 179.59(16) . . . . no
C55 N2 C51 C50 175.65(15) . . . . no
C55 N2 C51 C54 -4.5(3) . . . . no
Si1 C1 C2 C3 170.03(14) . . . . no
Si1 C1 C2 C7 -11.9(2) . . . . no
C6 C1 C2 C3 -3.5(2) . . . . no
C6 C1 C2 C7 174.64(16) . . . . no
Si1 C1 C6 C5 -170.77(13) . . . . no
Si1 C1 C6 C16 11.1(2) . . . . no
C2 C1 C6 C5 3.1(2) . . . . no
C2 C1 C6 C16 -175.08(15) . . . . no
C1 C2 C3 C4 0.9(3) . . . . no
C7 C2 C3 C4 -177.34(17) . . . . no
C1 C2 C7 C8 -89.6(2) . . . . no
C1 C2 C7 C12 98.1(2) . . . . no
C3 C2 C7 C8 88.6(2) . . . . no
C3 C2 C7 C12 -83.7(2) . . . . no
C2 C3 C4 C5 2.1(3) . . . . no
C3 C4 C5 C6 -2.5(3) . . . . no
C4 C5 C6 C1 -0.2(3) . . . . no
C4 C5 C6 C16 178.04(16) . . . . no
C1 C6 C16 C17 -87.8(2) . . . . no
C1 C6 C16 C21 91.8(2) . . . . no
C5 C6 C16 C17 94.0(2) . . . . no
C5 C6 C16 C21 -86.4(2) . . . . no
C2 C7 C8 C9 -173.86(16) . . . . no
C2 C7 C8 C13 3.3(2) . . . . no
C12 C7 C8 C9 -1.5(3) . . . . no
C12 C7 C8 C13 175.61(16) . . . . no
C2 C7 C12 C11 172.16(15) . . . . no
C2 C7 C12 C15 -7.6(2) . . . . no
C8 C7 C12 C11 -0.1(2) . . . . no
C8 C7 C12 C15 -179.90(16) . . . . no
C7 C8 C9 C10 2.5(3) . . . . no
C13 C8 C9 C10 -174.68(17) . . . . no
C8 C9 C10 C11 -1.8(3) . . . . no
C8 C9 C10 C14 176.17(17) . . . . no
C9 C10 C11 C12 0.1(3) . . . . no
C14 C10 C11 C12 -177.89(17) . . . . no
C10 C11 C12 C7 0.9(3) . . . . no
C10 C11 C12 C15 -179.34(17) . . . . no
C6 C16 C17 C18 173.61(15) . . . . no
C6 C16 C17 C22 -8.3(2) . . . . no
C21 C16 C17 C18 -6.0(2) . . . . no
C21 C16 C17 C22 172.05(16) . . . . no
C6 C16 C21 C20 -174.31(15) . . . . no
C6 C16 C21 C24 7.2(2) . . . . no
C17 C16 C21 C20 5.3(2) . . . . no
C17 C16 C21 C24 -173.20(16) . . . . no
C16 C17 C18 C19 1.9(3) . . . . no
C22 C17 C18 C19 -176.23(16) . . . . no
C17 C18 C19 C20 2.9(3) . . . . no
C17 C18 C19 C23 -177.06(16) . . . . no
C18 C19 C20 C21 -3.7(3) . . . . no
C23 C19 C20 C21 176.32(16) . . . . no
C19 C20 C21 C16 -0.4(3) . . . . no
C19 C20 C21 C24 178.14(16) . . . . no
Ge1 C25 C26 C27 -172.02(13) . . . . no
Ge1 C25 C26 C31 9.2(2) . . . . no
C30 C25 C26 C27 -2.6(2) . . . . no
C30 C25 C26 C31 178.57(15) . . . . no
Ge1 C25 C30 C29 169.95(13) . . . . no
Ge1 C25 C30 C40 -12.2(2) . . . . no
C26 C25 C30 C29 1.2(2) . . . . no
C26 C25 C30 C40 179.09(15) . . . . no
C25 C26 C27 C28 1.9(3) . . . . no
C31 C26 C27 C28 -179.24(16) . . . . no
C25 C26 C31 C32 -94.3(2) . . . . no
C25 C26 C31 C36 90.4(2) . . . . no
C27 C26 C31 C32 86.8(2) . . . . no
C27 C26 C31 C36 -88.5(2) . . . . no
C26 C27 C28 C29 0.3(3) . . . . no
C27 C28 C29 C30 -1.7(3) . . . . no
C28 C29 C30 C25 0.9(3) . . . . no
C28 C29 C30 C40 -177.09(16) . . . . no
C25 C30 C40 C41 -98.0(2) . . . . no
C25 C30 C40 C45 88.2(2) . . . . no
C29 C30 C40 C41 79.9(2) . . . . no
C29 C30 C40 C45 -93.9(2) . . . . no
C26 C31 C32 C33 -173.92(16) . . . . no
C26 C31 C32 C37 5.9(2) . . . . no
C36 C31 C32 C33 1.4(2) . . . . no
C36 C31 C32 C37 -178.78(16) . . . . no
C26 C31 C36 C35 172.65(15) . . . . no
C26 C31 C36 C39 -6.7(2) . . . . no
C32 C31 C36 C35 -2.7(2) . . . . no
C32 C31 C36 C39 178.01(16) . . . . no
C31 C32 C33 C34 1.1(3) . . . . no
C37 C32 C33 C34 -178.74(17) . . . . no
C32 C33 C34 C35 -2.2(3) . . . . no
C32 C33 C34 C38 179.32(17) . . . . no
C33 C34 C35 C36 0.8(3) . . . . no
C38 C34 C35 C36 179.35(16) . . . . no
C34 C35 C36 C31 1.6(3) . . . . no
C34 C35 C36 C39 -179.10(16) . . . . no
C30 C40 C41 C42 -169.93(15) . . . . no
C30 C40 C41 C46 10.6(2) . . . . no
C45 C40 C41 C42 3.9(2) . . . . no
C45 C40 C41 C46 -175.51(16) . . . . no
C30 C40 C45 C44 171.70(16) . . . . no
C30 C40 C45 C48 -5.9(3) . . . . no
C41 C40 C45 C44 -2.0(3) . . . . no
C41 C40 C45 C48 -179.61(17) . . . . no
C40 C41 C42 C43 -2.4(3) . . . . no
C46 C41 C42 C43 177.01(16) . . . . no
C41 C42 C43 C44 -1.0(3) . . . . no
C41 C42 C43 C47 178.62(17) . . . . no
C42 C43 C44 C45 3.0(3) . . . . no
C47 C43 C44 C45 -176.59(18) . . . . no
C43 C44 C45 C40 -1.5(3) . . . . no
C43 C44 C45 C48 176.09(18) . . . . no
N1 C50 C51 N2 -0.02(19) . . . . no
N1 C50 C51 C54 -179.91(18) . . . . no
C53 C50 C51 N2 -179.11(18) . . . . no
C53 C50 C51 C54 1.0(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)
#
C52 H52A P1 0.9800 2.6700 3.4539(19) 137.00 . 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_2
_database_code_depnum_ccdc_archive 'CCDC 2300365'
loop_
_audit_author_name
_audit_author_address
'Franziska Hanusch'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2023-10-10 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H63 N2 P Si Sn, 2(C4 H8 O)'
# 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            'C63 H79 N2 O2 P Si Sn'
_chemical_formula_iupac          ?
_chemical_formula_weight         1074.05
_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'
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'
Sn Sn -0.6537 1.4246 ' 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 2yb'
_symmetry_space_group_name_H-M   'P 21'
_symmetry_Int_Tables_number      4

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

_cell_length_a                   12.462(10)
_cell_length_b                   15.316(11)
_cell_length_c                   14.954(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.32(3)
_cell_angle_gamma                90
_cell_volume                     2831(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9508
_cell_measurement_theta_min      2.4097
_cell_measurement_theta_max      25.2987
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            'clear orange'

_exptl_crystal_size_max          0.451
_exptl_crystal_size_mid          0.418
_exptl_crystal_size_min          0.267
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1132
_exptl_absorpt_coefficient_mu    0.545
_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
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6828
_exptl_absorpt_correction_T_max  0.7452

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
Diffractometer operator             F. Hanusch
scanspeed                           11
dx                                  34
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            93695
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.28
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             10314
# number of observed reflections (> n sig(I))
_reflns_number_gt                9807
_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  'SHELXL-201n (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2003)'

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

# 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)+(0.0242P)²+0.9972P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     direct
_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 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.027(3)

# Permitted for _chemical_absolute_configuration:
# Absolute configuration details
# rm   = Det. by chiral ref. mol. with known abs.conf
# ad   = Det. by anomalous dispersion
# rmad = Det. by 'rm' and 'ad'
# syn  = Det. with reference to synthesis
# unk  = Unknown/Arbitrary
_chemical_absolute_configuration ad

_refine_ls_number_reflns         10314
_refine_ls_number_parameters     651
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0490
_refine_ls_wR_factor_gt          0.0475
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.042

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn1 Sn Uani 0.67958(2) 0.61950(2) 0.25362(2) 1.000 0.0169(1) d . . .
P1 P Uani 0.72724(6) 0.48430(5) 0.33700(5) 1.000 0.0180(2) d . . .
Si1 Si Uani 0.62054(6) 0.51050(5) 0.43957(5) 1.000 0.0150(2) d . . .
N1 N Uani 0.6524(2) 0.58472(16) 0.62121(17) 1.000 0.0189(7) d . . .
N2 N Uani 0.8056(2) 0.54059(16) 0.58790(17) 1.000 0.0180(8) d . . .
C1 C Uani 0.5170(2) 0.4222(2) 0.4618(2) 1.000 0.0149(9) d . . .
O1 O Uani 0.0641(3) 0.26990(18) 0.12806(18) 1.000 0.0467(10) d . . .
C2 C Uani 0.5271(2) 0.3598(2) 0.5327(2) 1.000 0.0169(9) d . . .
C3 C Uani 0.4464(3) 0.2973(2) 0.5383(2) 1.000 0.0203(10) d . . .
C4 C Uani 0.3539(2) 0.2947(2) 0.4756(2) 1.000 0.0215(9) d . . .
C5 C Uani 0.3423(3) 0.3556(2) 0.4065(2) 1.000 0.0205(10) d . . .
C6 C Uani 0.4217(2) 0.4181(2) 0.3987(2) 1.000 0.0171(9) d . . .
C7 C Uani 0.6182(3) 0.3599(2) 0.6088(2) 1.000 0.0169(9) d . . .
C8 C Uani 0.7227(2) 0.33098(18) 0.5966(2) 1.000 0.0174(9) d . . .
C9 C Uani 0.8045(3) 0.33166(19) 0.6702(2) 1.000 0.0200(9) d . . .
C10 C Uani 0.7856(3) 0.3616(2) 0.7547(2) 1.000 0.0207(9) d . . .
C11 C Uani 0.6809(3) 0.3876(2) 0.7658(2) 1.000 0.0216(9) d . . .
C12 C Uani 0.5969(2) 0.38543(19) 0.6951(2) 1.000 0.0197(9) d . . .
C13 C Uani 0.7457(2) 0.2992(2) 0.5057(2) 1.000 0.0205(9) d . . .
C14 C Uani 0.8756(3) 0.3660(2) 0.8332(2) 1.000 0.0282(11) d . . .
C15 C Uani 0.4840(3) 0.4086(2) 0.7146(2) 1.000 0.0267(10) d . . .
C16 C Uani 0.3997(2) 0.4817(2) 0.3213(2) 1.000 0.0174(8) d . . .
C17 C Uani 0.4260(2) 0.4595(2) 0.2356(2) 1.000 0.0185(9) d . . .
C18 C Uani 0.4028(3) 0.5181(2) 0.1652(2) 1.000 0.0228(9) d . . .
C19 C Uani 0.3525(3) 0.5980(2) 0.1751(2) 1.000 0.0251(10) d . . .
C20 C Uani 0.3240(2) 0.6179(4) 0.26002(17) 1.000 0.0221(7) d . . .
C21 C Uani 0.3464(2) 0.5610(2) 0.3329(2) 1.000 0.0195(9) d . . .
C22 C Uani 0.4809(3) 0.3737(2) 0.2199(2) 1.000 0.0236(10) d . . .
C23 C Uani 0.3297(3) 0.6614(2) 0.0983(2) 1.000 0.0364(11) d . . .
C24 C Uani 0.3144(3) 0.5874(2) 0.4229(2) 1.000 0.0262(10) d . . .
C25 C Uani 0.8132(2) 0.6111(3) 0.16493(17) 1.000 0.0160(8) d . . .
C26 C Uani 0.9119(2) 0.65194(19) 0.1970(2) 1.000 0.0183(8) d . . .
C27 C Uani 0.9997(2) 0.6508(2) 0.1469(2) 1.000 0.0210(9) d . . .
C28 C Uani 0.9881(2) 0.6139(3) 0.06152(18) 1.000 0.0246(8) d . . .
C29 C Uani 0.8902(3) 0.5758(2) 0.0274(2) 1.000 0.0220(9) d . . .
C30 C Uani 0.8034(2) 0.57315(19) 0.0787(2) 1.000 0.0166(9) d . . .
C31 C Uani 0.9249(2) 0.69510(19) 0.28772(19) 1.000 0.0152(8) d . . .
C32 C Uani 0.9806(2) 0.6524(2) 0.3640(2) 1.000 0.0170(9) d . . .
C33 C Uani 0.9898(2) 0.6927(2) 0.4475(2) 1.000 0.0174(8) d . . .
C34 C Uani 0.9441(2) 0.7748(2) 0.4596(2) 1.000 0.0186(9) d . . .
C35 C Uani 0.8900(2) 0.8161(2) 0.3848(2) 1.000 0.0199(9) d . . .
C36 C Uani 0.8805(2) 0.77846(19) 0.2983(2) 1.000 0.0182(9) d . . .
C37 C Uani 1.0273(3) 0.5626(2) 0.3539(2) 1.000 0.0210(10) d . . .
C38 C Uani 0.9549(3) 0.8165(2) 0.5519(2) 1.000 0.0260(10) d . . .
C39 C Uani 0.8228(3) 0.8278(2) 0.2185(2) 1.000 0.0242(10) d . . .
C40 C Uani 0.7008(2) 0.5285(2) 0.03922(19) 1.000 0.0181(9) d . . .
C41 C Uani 0.6934(3) 0.4370(2) 0.0446(2) 1.000 0.0192(9) d . . .
C42 C Uani 0.5984(2) 0.3962(2) 0.0069(2) 1.000 0.0200(9) d . . .
C43 C Uani 0.5107(3) 0.4425(2) -0.03566(19) 1.000 0.0201(9) d . . .
C44 C Uani 0.5207(3) 0.5330(2) -0.0420(2) 1.000 0.0202(9) d . . .
C45 C Uani 0.6146(3) 0.5766(2) -0.0045(2) 1.000 0.0181(10) d . . .
C46 C Uani 0.7857(3) 0.3838(2) 0.0920(2) 1.000 0.0268(10) d . . .
C47 C Uani 0.4057(3) 0.3971(2) -0.0697(2) 1.000 0.0270(10) d . . .
C48 C Uani 0.6187(3) 0.6749(2) -0.0093(3) 1.000 0.0246(11) d . . .
C49 C Uani 0.6989(2) 0.54304(19) 0.5563(2) 1.000 0.0166(8) d . . .
C50 C Uani 0.7293(2) 0.6075(2) 0.69358(19) 1.000 0.0205(9) d . . .
C51 C Uani 0.8260(3) 0.5797(2) 0.6721(2) 1.000 0.0219(9) d . . .
C52 C Uani 0.5371(2) 0.6050(2) 0.6172(2) 1.000 0.0252(10) d . . .
C53 C Uani 0.7001(3) 0.6498(2) 0.7767(2) 1.000 0.0315(11) d . . .
C54 C Uani 0.9360(3) 0.5839(2) 0.7247(2) 1.000 0.0295(10) d . . .
C55 C Uani 0.8918(2) 0.4987(2) 0.5446(2) 1.000 0.0215(9) d . . .
O2 O Uani 0.1618(2) 0.66477(17) 0.64968(18) 1.000 0.0378(8) d . . .
C56 C Uani 0.0927(3) 0.3131(3) 0.0505(2) 1.000 0.0386(12) d . . .
C57 C Uani 0.1660(4) 0.3849(3) 0.0853(3) 1.000 0.0521(17) d . . .
C58 C Uani 0.1199(3) 0.4138(3) 0.1689(3) 1.000 0.0365(12) d . . .
C59 C Uani 0.0795(3) 0.3281(3) 0.2029(3) 1.000 0.0362(12) d . . .
C60 C Uani 0.1991(3) 0.7249(2) 0.7210(3) 1.000 0.0368(11) d . . .
C61 C Uani 0.3008(3) 0.6868(3) 0.7690(3) 1.000 0.0522(16) d . . .
C62 C Uani 0.2787(4) 0.5897(3) 0.7590(3) 1.000 0.0456(14) d . . .
C63 C Uani 0.2220(4) 0.5856(3) 0.6645(3) 1.000 0.0413(12) d . . .
H1 H Uiso 0.561(3) 0.585(2) 0.429(2) 1.000 0.021(8) d . . .
H3 H Uiso 0.45504 0.25574 0.58585 1.000 0.0240 c RU . .
H4 H Uiso 0.29963 0.25192 0.48013 1.000 0.0260 c RU . .
H5 H Uiso 0.27908 0.35465 0.36374 1.000 0.0250 c RU . .
H9 H Uiso 0.87463 0.31116 0.66225 1.000 0.0240 c RU . .
H11 H Uiso 0.66651 0.40743 0.82333 1.000 0.0260 c RU . .
H13A H Uiso 0.81033 0.26214 0.51313 1.000 0.0310 c RU . .
H13B H Uiso 0.75782 0.34929 0.46754 1.000 0.0310 c RU . .
H13C H Uiso 0.68379 0.26531 0.47729 1.000 0.0310 c RU . .
H14A H Uiso 0.85493 0.33210 0.88385 1.000 0.0420 c RU . .
H14B H Uiso 0.88772 0.42700 0.85170 1.000 0.0420 c RU . .
H14C H Uiso 0.94218 0.34191 0.81469 1.000 0.0420 c RU . .
H15A H Uiso 0.48872 0.44742 0.76703 1.000 0.0400 c RU . .
H15B H Uiso 0.44526 0.35522 0.72711 1.000 0.0400 c RU . .
H15C H Uiso 0.44497 0.43824 0.66210 1.000 0.0400 c RU . .
H18 H Uiso 0.42200 0.50310 0.10770 1.000 0.0270 c RU . .
H20 H Uiso 0.28846 0.67154 0.26845 1.000 0.0270 c RU . .
H22A H Uiso 0.47965 0.36412 0.15500 1.000 0.0350 c RU . .
H22B H Uiso 0.44262 0.32600 0.24589 1.000 0.0350 c RU . .
H22C H Uiso 0.55607 0.37554 0.24870 1.000 0.0350 c RU . .
H23A H Uiso 0.25503 0.68230 0.09518 1.000 0.0550 c RU . .
H23B H Uiso 0.33980 0.63217 0.04167 1.000 0.0550 c RU . .
H23C H Uiso 0.37953 0.71097 0.10802 1.000 0.0550 c RU . .
H24A H Uiso 0.24807 0.62232 0.41348 1.000 0.0390 c RU . .
H24B H Uiso 0.37260 0.62195 0.45600 1.000 0.0390 c RU . .
H24C H Uiso 0.30172 0.53497 0.45767 1.000 0.0390 c RU . .
H27 H Uiso 1.06712 0.67542 0.17137 1.000 0.0250 c RU . .
H28 H Uiso 1.04667 0.61456 0.02661 1.000 0.0300 c RU . .
H29 H Uiso 0.88181 0.55133 -0.03139 1.000 0.0260 c RU . .
H33 H Uiso 1.02812 0.66384 0.49806 1.000 0.0210 c RU . .
H35 H Uiso 0.85825 0.87160 0.39203 1.000 0.0240 c RU . .
H37A H Uiso 1.05937 0.54109 0.41304 1.000 0.0310 c RU . .
H37B H Uiso 1.08318 0.56552 0.31340 1.000 0.0310 c RU . .
H37C H Uiso 0.96977 0.52272 0.32861 1.000 0.0310 c RU . .
H38A H Uiso 0.91045 0.86942 0.54962 1.000 0.0390 c RU . .
H38B H Uiso 1.03081 0.83177 0.57073 1.000 0.0390 c RU . .
H38C H Uiso 0.93050 0.77535 0.59528 1.000 0.0390 c RU . .
H39A H Uiso 0.81689 0.88955 0.23442 1.000 0.0360 c RU . .
H39B H Uiso 0.75032 0.80332 0.20235 1.000 0.0360 c RU . .
H39C H Uiso 0.86401 0.82253 0.16715 1.000 0.0360 c RU . .
H42 H Uiso 0.59346 0.33446 0.01040 1.000 0.0240 c RU . .
H44 H Uiso 0.46237 0.56574 -0.07236 1.000 0.0240 c RU . .
H46A H Uiso 0.76917 0.32154 0.08418 1.000 0.0400 c RU . .
H46B H Uiso 0.79568 0.39816 0.15638 1.000 0.0400 c RU . .
H46C H Uiso 0.85220 0.39730 0.06610 1.000 0.0400 c RU . .
H47A H Uiso 0.35774 0.43794 -0.10601 1.000 0.0400 c RU . .
H47B H Uiso 0.37062 0.37712 -0.01828 1.000 0.0400 c RU . .
H47C H Uiso 0.42055 0.34685 -0.10673 1.000 0.0400 c RU . .
H48A H Uiso 0.55843 0.69604 -0.05245 1.000 0.0370 c RU . .
H48B H Uiso 0.68732 0.69305 -0.02907 1.000 0.0370 c RU . .
H48C H Uiso 0.61290 0.69954 0.05035 1.000 0.0370 c RU . .
H52A H Uiso 0.51493 0.59899 0.67750 1.000 0.0380 c RU . .
H52B H Uiso 0.49516 0.56463 0.57566 1.000 0.0380 c RU . .
H52C H Uiso 0.52414 0.66508 0.59593 1.000 0.0380 c RU . .
H53A H Uiso 0.76628 0.66619 0.81572 1.000 0.0470 c RU . .
H53B H Uiso 0.65810 0.60894 0.80876 1.000 0.0470 c RU . .
H53C H Uiso 0.65688 0.70216 0.76030 1.000 0.0470 c RU . .
H54A H Uiso 0.93158 0.61259 0.78264 1.000 0.0440 c RU . .
H54B H Uiso 0.98441 0.61717 0.69065 1.000 0.0440 c RU . .
H54C H Uiso 0.96439 0.52456 0.73525 1.000 0.0440 c RU . .
H55A H Uiso 0.95499 0.53724 0.54899 1.000 0.0320 c RU . .
H55B H Uiso 0.86575 0.48761 0.48097 1.000 0.0320 c RU . .
H55C H Uiso 0.91201 0.44329 0.57493 1.000 0.0320 c RU . .
H56A H Uiso 0.02756 0.33650 0.01347 1.000 0.0470 c RU . .
H56B H Uiso 0.12993 0.27246 0.01314 1.000 0.0470 c RU . .
H57A H Uiso 0.16465 0.43307 0.04097 1.000 0.0620 c RU . .
H57B H Uiso 0.24133 0.36386 0.10003 1.000 0.0620 c RU . .
H58A H Uiso 0.06012 0.45601 0.15441 1.000 0.0440 c RU . .
H58B H Uiso 0.17625 0.44016 0.21346 1.000 0.0440 c RU . .
H59A H Uiso 0.13300 0.30385 0.25108 1.000 0.0430 c RU . .
H59B H Uiso 0.01035 0.33722 0.22773 1.000 0.0430 c RU . .
H60A H Uiso 0.14415 0.73158 0.76286 1.000 0.0440 c RU . .
H60B H Uiso 0.21350 0.78293 0.69594 1.000 0.0440 c RU . .
H61A H Uiso 0.31194 0.70441 0.83322 1.000 0.0630 c RU . .
H61B H Uiso 0.36466 0.70408 0.74002 1.000 0.0630 c RU . .
H62A H Uiso 0.34667 0.55550 0.76562 1.000 0.0550 c RU . .
H62B H Uiso 0.23180 0.56874 0.80315 1.000 0.0550 c RU . .
H63A H Uiso 0.27516 0.58030 0.62098 1.000 0.0500 c RU . .
H63B H Uiso 0.17289 0.53452 0.65724 1.000 0.0500 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
Sn1 P1 2.451(2) . . yes
Sn1 C25 2.261(3) . . yes
P1 Si1 2.191(2) . . yes
Si1 C1 1.927(3) . . yes
Si1 C49 1.953(3) . . yes
Si1 H1 1.36(3) . . no
N1 C50 1.395(4) . . yes
N1 C52 1.464(4) . . yes
N1 C49 1.352(4) . . yes
N2 C49 1.354(4) . . yes
N2 C51 1.388(4) . . yes
N2 C55 1.470(4) . . yes
C1 C2 1.421(4) . . no
C1 C6 1.421(4) . . no
O1 C59 1.425(5) . . yes
O1 C56 1.420(5) . . yes
C2 C3 1.399(5) . . no
C2 C7 1.502(5) . . no
C3 C4 1.391(5) . . no
C4 C5 1.386(4) . . no
C5 C6 1.392(5) . . no
C6 C16 1.511(4) . . no
C7 C8 1.409(5) . . no
C7 C12 1.406(4) . . no
C8 C13 1.505(4) . . no
C8 C9 1.402(4) . . no
C9 C10 1.392(4) . . no
C10 C11 1.394(5) . . no
C10 C14 1.518(5) . . no
C11 C12 1.390(4) . . no
C12 C15 1.515(5) . . no
C16 C17 1.404(4) . . no
C16 C21 1.406(4) . . no
C17 C22 1.514(5) . . no
C17 C18 1.386(4) . . no
C18 C19 1.391(5) . . no
C19 C20 1.395(4) . . no
C19 C23 1.503(4) . . no
C20 C21 1.396(5) . . no
C21 C24 1.507(4) . . no
C25 C30 1.406(4) . . no
C25 C26 1.409(4) . . no
C26 C31 1.499(4) . . no
C26 C27 1.403(4) . . no
C27 C28 1.387(4) . . no
C28 C29 1.390(5) . . no
C29 C30 1.404(5) . . no
C30 C40 1.503(4) . . no
C31 C36 1.408(4) . . no
C31 C32 1.417(4) . . no
C32 C33 1.385(4) . . no
C32 C37 1.509(5) . . no
C33 C34 1.402(4) . . no
C34 C35 1.383(4) . . no
C34 C38 1.511(4) . . no
C35 C36 1.407(4) . . no
C36 C39 1.514(4) . . no
C40 C45 1.395(5) . . no
C40 C41 1.407(4) . . no
C41 C42 1.393(5) . . no
C41 C46 1.511(5) . . no
C42 C43 1.388(5) . . no
C43 C44 1.396(4) . . no
C43 C47 1.512(5) . . no
C44 C45 1.401(5) . . no
C45 C48 1.508(5) . . no
C50 C51 1.355(5) . . no
C50 C53 1.487(4) . . no
C51 C54 1.492(5) . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C9 H9 0.9500 . . no
C11 H11 0.9500 . . no
C13 H13A 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C14 H14A 0.9800 . . no
C14 H14C 0.9800 . . no
C14 H14B 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15A 0.9800 . . no
C15 H15C 0.9800 . . no
C18 H18 0.9500 . . no
C20 H20 0.9500 . . no
C22 H22C 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22A 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23A 0.9800 . . no
C23 H23C 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24A 0.9800 . . no
C24 H24C 0.9800 . . no
C27 H27 0.9500 . . no
C28 H28 0.9500 . . no
C29 H29 0.9500 . . no
C33 H33 0.9500 . . no
C35 H35 0.9500 . . no
C37 H37A 0.9800 . . no
C37 H37C 0.9800 . . no
C37 H37B 0.9800 . . no
C38 H38C 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38A 0.9800 . . no
C39 H39A 0.9800 . . no
C39 H39B 0.9800 . . no
C39 H39C 0.9800 . . no
C42 H42 0.9500 . . no
C44 H44 0.9500 . . no
C46 H46B 0.9800 . . no
C46 H46C 0.9800 . . no
C46 H46A 0.9800 . . no
C47 H47C 0.9800 . . no
C47 H47A 0.9800 . . no
C47 H47B 0.9800 . . no
C48 H48C 0.9800 . . no
C48 H48B 0.9800 . . no
C48 H48A 0.9800 . . no
C52 H52B 0.9800 . . no
C52 H52A 0.9800 . . no
C52 H52C 0.9800 . . no
C53 H53B 0.9800 . . no
C53 H53A 0.9800 . . no
C53 H53C 0.9800 . . no
C54 H54B 0.9800 . . no
C54 H54C 0.9800 . . no
C54 H54A 0.9800 . . no
C55 H55C 0.9800 . . no
C55 H55A 0.9800 . . no
C55 H55B 0.9800 . . no
O2 C60 1.441(5) . . yes
O2 C63 1.428(5) . . yes
C56 C57 1.481(6) . . no
C57 C58 1.507(6) . . no
C58 C59 1.517(6) . . no
C56 H56A 0.9900 . . no
C56 H56B 0.9900 . . no
C57 H57B 0.9900 . . no
C57 H57A 0.9900 . . no
C58 H58A 0.9900 . . no
C58 H58B 0.9900 . . no
C59 H59B 0.9900 . . no
C59 H59A 0.9900 . . no
C60 C61 1.493(6) . . no
C61 C62 1.516(7) . . no
C62 C63 1.499(7) . . no
C60 H60A 0.9900 . . no
C60 H60B 0.9900 . . no
C61 H61A 0.9900 . . no
C61 H61B 0.9900 . . no
C62 H62A 0.9900 . . no
C62 H62B 0.9900 . . no
C63 H63A 0.9900 . . no
C63 H63B 0.9900 . . 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
P1 Sn1 C25 95.83(11) . . . yes
Sn1 P1 Si1 94.13(5) . . . yes
P1 Si1 C1 118.14(10) . . . yes
P1 Si1 C49 113.17(10) . . . yes
C1 Si1 C49 107.12(13) . . . yes
C49 Si1 H1 95.3(13) . . . no
P1 Si1 H1 116.3(14) . . . no
C1 Si1 H1 104.0(15) . . . no
C49 N1 C50 111.1(2) . . . yes
C50 N1 C52 123.5(2) . . . yes
C49 N1 C52 125.4(2) . . . yes
C51 N2 C55 121.9(3) . . . yes
C49 N2 C51 111.3(3) . . . yes
C49 N2 C55 126.8(2) . . . yes
Si1 C1 C2 127.1(2) . . . yes
Si1 C1 C6 116.0(2) . . . yes
C2 C1 C6 116.9(3) . . . no
C56 O1 C59 109.1(3) . . . yes
C1 C2 C3 120.6(3) . . . no
C1 C2 C7 123.5(3) . . . no
C3 C2 C7 115.8(3) . . . no
C2 C3 C4 121.3(3) . . . no
C3 C4 C5 118.8(3) . . . no
C4 C5 C6 121.2(3) . . . no
C1 C6 C5 121.2(3) . . . no
C1 C6 C16 122.3(3) . . . no
C5 C6 C16 116.5(2) . . . no
C8 C7 C12 119.5(3) . . . no
C2 C7 C8 121.6(3) . . . no
C2 C7 C12 118.9(3) . . . no
C7 C8 C13 120.3(2) . . . no
C9 C8 C13 120.6(2) . . . no
C7 C8 C9 119.2(3) . . . no
C8 C9 C10 121.7(3) . . . no
C9 C10 C11 118.1(3) . . . no
C9 C10 C14 121.5(3) . . . no
C11 C10 C14 120.4(3) . . . no
C10 C11 C12 121.9(3) . . . no
C7 C12 C15 122.0(3) . . . no
C11 C12 C15 118.4(3) . . . no
C7 C12 C11 119.5(3) . . . no
C6 C16 C21 120.3(3) . . . no
C17 C16 C21 119.4(3) . . . no
C6 C16 C17 120.2(3) . . . no
C16 C17 C18 119.1(3) . . . no
C18 C17 C22 120.0(3) . . . no
C16 C17 C22 121.0(3) . . . no
C17 C18 C19 122.8(3) . . . no
C18 C19 C23 122.1(3) . . . no
C20 C19 C23 120.6(3) . . . no
C18 C19 C20 117.4(3) . . . no
C19 C20 C21 121.7(4) . . . no
C16 C21 C20 119.6(3) . . . no
C16 C21 C24 121.7(3) . . . no
C20 C21 C24 118.7(3) . . . no
Sn1 C25 C30 125.3(2) . . . yes
C26 C25 C30 117.8(2) . . . no
Sn1 C25 C26 116.8(2) . . . yes
C27 C26 C31 119.2(2) . . . no
C25 C26 C27 121.3(3) . . . no
C25 C26 C31 119.5(2) . . . no
C26 C27 C28 120.0(3) . . . no
C27 C28 C29 119.5(3) . . . no
C28 C29 C30 120.9(3) . . . no
C25 C30 C29 120.4(3) . . . no
C25 C30 C40 121.3(2) . . . no
C29 C30 C40 118.3(3) . . . no
C26 C31 C32 120.7(3) . . . no
C26 C31 C36 120.2(3) . . . no
C32 C31 C36 119.1(3) . . . no
C31 C32 C37 119.7(3) . . . no
C33 C32 C37 120.5(3) . . . no
C31 C32 C33 119.7(3) . . . no
C32 C33 C34 121.9(3) . . . no
C33 C34 C38 120.4(3) . . . no
C35 C34 C38 121.5(3) . . . no
C33 C34 C35 118.0(3) . . . no
C34 C35 C36 122.1(3) . . . no
C31 C36 C39 121.2(3) . . . no
C35 C36 C39 119.7(3) . . . no
C31 C36 C35 119.1(3) . . . no
C30 C40 C41 119.3(3) . . . no
C30 C40 C45 120.6(3) . . . no
C41 C40 C45 120.0(3) . . . no
C40 C41 C42 118.8(3) . . . no
C42 C41 C46 120.3(3) . . . no
C40 C41 C46 120.8(3) . . . no
C41 C42 C43 122.4(3) . . . no
C42 C43 C44 117.8(3) . . . no
C42 C43 C47 121.1(3) . . . no
C44 C43 C47 121.0(3) . . . no
C43 C44 C45 121.6(3) . . . no
C40 C45 C48 121.4(3) . . . no
C44 C45 C48 119.2(3) . . . no
C40 C45 C44 119.3(3) . . . no
Si1 C49 N1 123.4(2) . . . yes
Si1 C49 N2 131.5(2) . . . yes
N1 C49 N2 104.7(2) . . . yes
N1 C50 C51 106.3(3) . . . yes
N1 C50 C53 122.7(3) . . . yes
C51 C50 C53 130.9(3) . . . no
N2 C51 C54 123.1(3) . . . yes
C50 C51 C54 130.3(3) . . . no
N2 C51 C50 106.6(3) . . . yes
C4 C3 H3 119.00 . . . no
C2 C3 H3 119.00 . . . no
C5 C4 H4 121.00 . . . no
C3 C4 H4 121.00 . . . no
C4 C5 H5 119.00 . . . no
C6 C5 H5 119.00 . . . no
C8 C9 H9 119.00 . . . no
C10 C9 H9 119.00 . . . no
C12 C11 H11 119.00 . . . no
C10 C11 H11 119.00 . . . no
C8 C13 H13A 109.00 . . . no
C8 C13 H13B 110.00 . . . no
H13A C13 H13B 110.00 . . . no
H13A C13 H13C 109.00 . . . no
C8 C13 H13C 109.00 . . . no
H13B C13 H13C 109.00 . . . no
C10 C14 H14B 109.00 . . . no
C10 C14 H14C 109.00 . . . no
H14A C14 H14B 109.00 . . . no
H14A C14 H14C 110.00 . . . no
H14B C14 H14C 109.00 . . . no
C10 C14 H14A 109.00 . . . no
C12 C15 H15A 109.00 . . . no
C12 C15 H15C 109.00 . . . no
H15A C15 H15B 110.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
C12 C15 H15B 109.00 . . . no
C17 C18 H18 119.00 . . . no
C19 C18 H18 119.00 . . . no
C21 C20 H20 119.00 . . . no
C19 C20 H20 119.00 . . . no
C17 C22 H22B 109.00 . . . no
C17 C22 H22C 109.00 . . . no
H22A C22 H22B 110.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . no
C17 C22 H22A 109.00 . . . no
C19 C23 H23A 109.00 . . . no
C19 C23 H23C 109.00 . . . no
H23A C23 H23B 110.00 . . . no
H23A C23 H23C 110.00 . . . no
H23B C23 H23C 109.00 . . . no
C19 C23 H23B 109.00 . . . no
C21 C24 H24A 109.00 . . . no
C21 C24 H24B 109.00 . . . no
H24A C24 H24B 110.00 . . . no
H24A C24 H24C 109.00 . . . no
H24B C24 H24C 109.00 . . . no
C21 C24 H24C 109.00 . . . no
C26 C27 H27 120.00 . . . no
C28 C27 H27 120.00 . . . no
C27 C28 H28 120.00 . . . no
C29 C28 H28 120.00 . . . no
C30 C29 H29 120.00 . . . no
C28 C29 H29 120.00 . . . no
C32 C33 H33 119.00 . . . no
C34 C33 H33 119.00 . . . no
C36 C35 H35 119.00 . . . no
C34 C35 H35 119.00 . . . no
C32 C37 H37A 110.00 . . . no
C32 C37 H37C 110.00 . . . no
H37A C37 H37B 109.00 . . . no
H37A C37 H37C 109.00 . . . no
H37B C37 H37C 109.00 . . . no
C32 C37 H37B 109.00 . . . no
C34 C38 H38A 109.00 . . . no
C34 C38 H38B 109.00 . . . no
H38A C38 H38B 109.00 . . . no
H38A C38 H38C 109.00 . . . no
C34 C38 H38C 109.00 . . . no
H38B C38 H38C 109.00 . . . no
C36 C39 H39B 109.00 . . . no
C36 C39 H39C 109.00 . . . no
C36 C39 H39A 109.00 . . . no
H39A C39 H39C 109.00 . . . no
H39B C39 H39C 110.00 . . . no
H39A C39 H39B 109.00 . . . no
C43 C42 H42 119.00 . . . no
C41 C42 H42 119.00 . . . no
C45 C44 H44 119.00 . . . no
C43 C44 H44 119.00 . . . no
C41 C46 H46A 109.00 . . . no
C41 C46 H46C 109.00 . . . no
H46A C46 H46B 110.00 . . . no
C41 C46 H46B 109.00 . . . no
H46B C46 H46C 109.00 . . . no
H46A C46 H46C 109.00 . . . no
C43 C47 H47A 109.00 . . . no
C43 C47 H47B 109.00 . . . no
H47A C47 H47B 109.00 . . . no
H47A C47 H47C 110.00 . . . no
C43 C47 H47C 110.00 . . . no
H47B C47 H47C 109.00 . . . no
C45 C48 H48B 109.00 . . . no
C45 C48 H48C 110.00 . . . no
H48A C48 H48B 109.00 . . . no
H48A C48 H48C 109.00 . . . no
H48B C48 H48C 110.00 . . . no
C45 C48 H48A 109.00 . . . no
N1 C52 H52A 109.00 . . . no
N1 C52 H52B 110.00 . . . no
H52A C52 H52B 110.00 . . . no
H52A C52 H52C 109.00 . . . no
H52B C52 H52C 110.00 . . . no
N1 C52 H52C 109.00 . . . no
C50 C53 H53B 109.00 . . . no
C50 C53 H53C 109.00 . . . no
C50 C53 H53A 109.00 . . . no
H53A C53 H53C 109.00 . . . no
H53B C53 H53C 110.00 . . . no
H53A C53 H53B 109.00 . . . no
C51 C54 H54A 110.00 . . . no
C51 C54 H54B 109.00 . . . no
H54A C54 H54B 110.00 . . . no
H54A C54 H54C 109.00 . . . no
C51 C54 H54C 109.00 . . . no
H54B C54 H54C 109.00 . . . no
N2 C55 H55B 109.00 . . . no
N2 C55 H55C 109.00 . . . no
N2 C55 H55A 109.00 . . . no
H55A C55 H55C 110.00 . . . no
H55B C55 H55C 109.00 . . . no
H55A C55 H55B 109.00 . . . no
C60 O2 C63 108.3(3) . . . yes
O1 C56 C57 105.5(3) . . . yes
C56 C57 C58 103.1(4) . . . no
C57 C58 C59 101.6(4) . . . no
O1 C59 C58 107.2(3) . . . yes
O1 C56 H56A 111.00 . . . no
O1 C56 H56B 111.00 . . . no
C57 C56 H56B 111.00 . . . no
H56A C56 H56B 109.00 . . . no
C57 C56 H56A 111.00 . . . no
C56 C57 H57B 111.00 . . . no
C58 C57 H57A 111.00 . . . no
C58 C57 H57B 111.00 . . . no
H57A C57 H57B 109.00 . . . no
C56 C57 H57A 111.00 . . . no
C57 C58 H58B 111.00 . . . no
C59 C58 H58A 111.00 . . . no
C57 C58 H58A 111.00 . . . no
H58A C58 H58B 109.00 . . . no
C59 C58 H58B 111.00 . . . no
O1 C59 H59A 110.00 . . . no
O1 C59 H59B 110.00 . . . no
C58 C59 H59B 110.00 . . . no
H59A C59 H59B 109.00 . . . no
C58 C59 H59A 110.00 . . . no
O2 C60 C61 106.3(3) . . . yes
C60 C61 C62 101.7(3) . . . no
C61 C62 C63 101.1(4) . . . no
O2 C63 C62 106.6(4) . . . yes
O2 C60 H60A 110.00 . . . no
O2 C60 H60B 111.00 . . . no
C61 C60 H60A 110.00 . . . no
C61 C60 H60B 110.00 . . . no
H60A C60 H60B 109.00 . . . no
C60 C61 H61A 111.00 . . . no
C60 C61 H61B 111.00 . . . no
C62 C61 H61A 111.00 . . . no
C62 C61 H61B 111.00 . . . no
H61A C61 H61B 109.00 . . . no
C61 C62 H62A 112.00 . . . no
C61 C62 H62B 112.00 . . . no
C63 C62 H62A 112.00 . . . no
C63 C62 H62B 112.00 . . . no
H62A C62 H62B 109.00 . . . no
O2 C63 H63A 110.00 . . . no
O2 C63 H63B 110.00 . . . no
C62 C63 H63A 110.00 . . . no
C62 C63 H63B 110.00 . . . no
H63A C63 H63B 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
C25 Sn1 P1 Si1 168.34(9) . . . . no
P1 Sn1 C25 C26 -90.8(3) . . . . no
P1 Sn1 C25 C30 93.2(3) . . . . no
Sn1 P1 Si1 C1 126.45(11) . . . . no
Sn1 P1 Si1 C49 -107.25(10) . . . . no
P1 Si1 C1 C2 99.1(3) . . . . no
P1 Si1 C1 C6 -79.2(2) . . . . no
C49 Si1 C1 C2 -30.1(3) . . . . no
C49 Si1 C1 C6 151.7(2) . . . . no
P1 Si1 C49 N1 161.1(2) . . . . no
P1 Si1 C49 N2 -10.4(3) . . . . no
C1 Si1 C49 N1 -67.0(3) . . . . no
C1 Si1 C49 N2 121.6(3) . . . . no
C50 N1 C49 Si1 -174.0(2) . . . . no
C50 N1 C49 N2 -0.6(3) . . . . no
C52 N1 C49 Si1 5.3(4) . . . . no
C52 N1 C49 N2 178.7(3) . . . . no
C49 N1 C50 C51 0.6(3) . . . . no
C49 N1 C50 C53 -176.6(3) . . . . no
C52 N1 C50 C51 -178.7(3) . . . . no
C52 N1 C50 C53 4.1(4) . . . . no
C51 N2 C49 Si1 173.1(2) . . . . no
C51 N2 C49 N1 0.5(3) . . . . no
C55 N2 C49 Si1 -10.2(5) . . . . no
C55 N2 C49 N1 177.1(3) . . . . no
C49 N2 C51 C50 -0.1(3) . . . . no
C49 N2 C51 C54 177.9(3) . . . . no
C55 N2 C51 C50 -177.0(3) . . . . no
C55 N2 C51 C54 1.0(4) . . . . no
Si1 C1 C2 C3 -177.6(2) . . . . no
Si1 C1 C2 C7 6.9(4) . . . . no
C6 C1 C2 C3 0.6(4) . . . . no
C6 C1 C2 C7 -174.9(3) . . . . no
Si1 C1 C6 C5 178.4(2) . . . . no
Si1 C1 C6 C16 -2.9(4) . . . . no
C2 C1 C6 C5 0.0(4) . . . . no
C2 C1 C6 C16 178.7(3) . . . . no
C59 O1 C56 C57 22.2(4) . . . . no
C56 O1 C59 C58 0.4(4) . . . . no
C1 C2 C7 C8 -75.5(4) . . . . no
C1 C2 C3 C4 -0.6(5) . . . . no
C7 C2 C3 C4 175.2(3) . . . . no
C3 C2 C7 C12 -67.9(4) . . . . no
C1 C2 C7 C12 107.7(3) . . . . no
C3 C2 C7 C8 108.9(3) . . . . no
C2 C3 C4 C5 0.0(5) . . . . no
C3 C4 C5 C6 0.6(5) . . . . no
C4 C5 C6 C16 -179.4(3) . . . . no
C4 C5 C6 C1 -0.6(5) . . . . no
C5 C6 C16 C17 -85.3(3) . . . . no
C5 C6 C16 C21 90.5(3) . . . . no
C1 C6 C16 C21 -88.3(3) . . . . no
C1 C6 C16 C17 95.9(3) . . . . no
C2 C7 C8 C13 0.2(4) . . . . no
C2 C7 C8 C9 -179.4(3) . . . . no
C2 C7 C12 C11 -178.7(3) . . . . no
C12 C7 C8 C9 -2.6(4) . . . . no
C12 C7 C8 C13 177.0(3) . . . . no
C8 C7 C12 C15 -173.9(3) . . . . no
C2 C7 C12 C15 3.0(4) . . . . no
C8 C7 C12 C11 4.5(4) . . . . no
C7 C8 C9 C10 -1.1(4) . . . . no
C13 C8 C9 C10 179.3(3) . . . . no
C8 C9 C10 C14 -177.3(3) . . . . no
C8 C9 C10 C11 2.9(5) . . . . no
C14 C10 C11 C12 179.2(3) . . . . no
C9 C10 C11 C12 -0.9(5) . . . . no
C10 C11 C12 C15 175.7(3) . . . . no
C10 C11 C12 C7 -2.7(5) . . . . no
C6 C16 C17 C18 178.6(3) . . . . no
C21 C16 C17 C22 -178.5(3) . . . . no
C6 C16 C17 C22 -2.6(4) . . . . no
C21 C16 C17 C18 2.7(4) . . . . no
C17 C16 C21 C20 -2.4(4) . . . . no
C17 C16 C21 C24 178.9(3) . . . . no
C6 C16 C21 C20 -178.2(3) . . . . no
C6 C16 C21 C24 3.0(4) . . . . no
C16 C17 C18 C19 -1.2(5) . . . . no
C22 C17 C18 C19 180.0(3) . . . . no
C17 C18 C19 C20 -0.7(5) . . . . no
C17 C18 C19 C23 178.9(3) . . . . no
C18 C19 C20 C21 1.1(5) . . . . no
C23 C19 C20 C21 -178.6(3) . . . . no
C19 C20 C21 C16 0.5(5) . . . . no
C19 C20 C21 C24 179.3(3) . . . . no
Sn1 C25 C26 C31 2.2(4) . . . . no
Sn1 C25 C26 C27 -179.7(2) . . . . no
Sn1 C25 C30 C29 176.5(2) . . . . no
C30 C25 C26 C27 -3.4(5) . . . . no
C30 C25 C26 C31 178.6(3) . . . . no
C26 C25 C30 C40 -179.8(3) . . . . no
Sn1 C25 C30 C40 -3.8(5) . . . . no
C26 C25 C30 C29 0.5(5) . . . . no
C25 C26 C27 C28 4.2(5) . . . . no
C25 C26 C31 C36 -78.9(4) . . . . no
C31 C26 C27 C28 -177.7(3) . . . . no
C25 C26 C31 C32 100.4(3) . . . . no
C27 C26 C31 C36 103.1(3) . . . . no
C27 C26 C31 C32 -77.7(4) . . . . no
C26 C27 C28 C29 -2.0(5) . . . . no
C27 C28 C29 C30 -0.9(5) . . . . no
C28 C29 C30 C25 1.6(5) . . . . no
C28 C29 C30 C40 -178.1(3) . . . . no
C25 C30 C40 C45 83.7(4) . . . . no
C25 C30 C40 C41 -98.0(4) . . . . no
C29 C30 C40 C45 -96.7(3) . . . . no
C29 C30 C40 C41 81.6(4) . . . . no
C26 C31 C32 C37 0.0(4) . . . . no
C26 C31 C32 C33 -178.7(2) . . . . no
C26 C31 C36 C35 177.5(2) . . . . no
C36 C31 C32 C33 0.5(4) . . . . no
C36 C31 C32 C37 179.2(3) . . . . no
C32 C31 C36 C39 178.4(3) . . . . no
C32 C31 C36 C35 -1.8(4) . . . . no
C26 C31 C36 C39 -2.4(4) . . . . no
C37 C32 C33 C34 -177.8(3) . . . . no
C31 C32 C33 C34 0.9(4) . . . . no
C32 C33 C34 C35 -1.0(4) . . . . no
C32 C33 C34 C38 179.5(3) . . . . no
C38 C34 C35 C36 179.2(3) . . . . no
C33 C34 C35 C36 -0.4(4) . . . . no
C34 C35 C36 C39 -178.4(3) . . . . no
C34 C35 C36 C31 1.7(4) . . . . no
C30 C40 C41 C46 2.0(4) . . . . no
C30 C40 C41 C42 -179.3(3) . . . . no
C30 C40 C45 C44 178.9(3) . . . . no
C45 C40 C41 C42 -1.0(4) . . . . no
C45 C40 C41 C46 -179.7(3) . . . . no
C41 C40 C45 C48 178.3(3) . . . . no
C41 C40 C45 C44 0.6(4) . . . . no
C30 C40 C45 C48 -3.4(5) . . . . no
C46 C41 C42 C43 178.7(3) . . . . no
C40 C41 C42 C43 -0.1(5) . . . . no
C41 C42 C43 C44 1.5(5) . . . . no
C41 C42 C43 C47 -175.3(3) . . . . no
C42 C43 C44 C45 -1.9(5) . . . . no
C47 C43 C44 C45 175.0(3) . . . . no
C43 C44 C45 C48 -176.9(3) . . . . no
C43 C44 C45 C40 0.9(5) . . . . no
N1 C50 C51 N2 -0.3(3) . . . . no
C53 C50 C51 C54 -1.2(6) . . . . no
N1 C50 C51 C54 -178.1(3) . . . . no
C53 C50 C51 N2 176.6(3) . . . . no
C63 O2 C60 C61 12.1(4) . . . . no
C60 O2 C63 C62 13.7(4) . . . . no
O1 C56 C57 C58 -35.6(4) . . . . no
C56 C57 C58 C59 34.5(4) . . . . no
C57 C58 C59 O1 -22.0(4) . . . . no
O2 C60 C61 C62 -32.3(4) . . . . no
C60 C61 C62 C63 39.1(4) . . . . no
C61 C62 C63 O2 -33.2(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)
#
C13 H13B P1 0.9800 2.8400 3.782(4) 163.00 . yes
C54 H54B O2 0.9800 2.4800 3.393(5) 155.00 1_655 yes
C55 H55B P1 0.9800 2.5800 3.503(4) 156.00 . 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_3
_database_code_depnum_ccdc_archive 'CCDC 2300366'
loop_
_audit_author_name
_audit_author_address
'Franziska Hanusch'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2023-10-10 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H69 Ge N2 O P Si, C4 H10 O'
# 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            'C66 H79 Ge N2 O2 P Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         1063.98
_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'
Ge Ge 0.1547 1.8001 ' 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'
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           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                   10.922(5)
_cell_length_b                   20.846(11)
_cell_length_c                   26.946(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.951(19)
_cell_angle_gamma                90
_cell_volume                     6112(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9591
_cell_measurement_theta_min      2.3006
_cell_measurement_theta_max      25.6703
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear yellow'

_exptl_crystal_size_max          0.485
_exptl_crystal_size_mid          0.203
_exptl_crystal_size_min          0.127
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             2264
_exptl_absorpt_coefficient_mu    0.590
_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
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.6959
_exptl_absorpt_correction_T_max  0.7453

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
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            289424
_diffrn_reflns_av_R_equivalents  0.0955
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         25.69
_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             11622
# number of observed reflections (> n sig(I))
_reflns_number_gt                9566
_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  'SHELXL-201n (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2003)'

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

# 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)+(0.0391P)²+12.8559P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     direct
_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         11622
_refine_ls_number_parameters     726
_refine_ls_number_restraints     121
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1248
_refine_ls_wR_factor_gt          0.1129
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.071

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

# 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
Ge1 Ge Uani 0.48432(3) 0.68685(2) 0.34933(2) 1.000 0.0187(1) d . . .
P1 P Uani 0.57726(7) 0.61314(4) 0.40051(3) 1.000 0.0230(2) d . . .
Si1 Si Uani 0.47217(8) 0.54103(4) 0.35667(3) 1.000 0.0232(3) d . . .
O1 O Uani 0.4218(3) 0.57147(10) 0.30208(9) 1.000 0.0450(9) d . . .
N1 N Uani 0.2485(2) 0.76602(11) 0.34106(9) 1.000 0.0190(7) d . . .
N2 N Uani 0.2476(2) 0.70053(11) 0.40259(9) 1.000 0.0211(7) d . . .
C1 C Uani 0.5479(3) 0.46048(14) 0.34340(11) 1.000 0.0234(9) d . . .
C2 C Uani 0.4862(3) 0.41904(14) 0.30790(11) 1.000 0.0240(9) d . . .
O2 O Uani 0.0722(5) 0.0981(3) 0.49961(17) 0.826(4) 0.0922(16) d DUP A 1
C3 C Uani 0.5318(3) 0.35787(15) 0.29970(12) 1.000 0.0281(10) d . . .
C4 C Uani 0.6403(3) 0.33709(15) 0.32532(12) 1.000 0.0317(10) d . . .
C5 C Uani 0.7025(3) 0.37706(15) 0.35956(12) 1.000 0.0298(10) d . . .
C6 C Uani 0.6572(3) 0.43825(14) 0.36959(11) 1.000 0.0239(9) d . . .
C7 C Uani 0.3695(3) 0.43802(14) 0.27828(12) 1.000 0.0244(9) d . . .
C8 C Uani 0.3724(3) 0.46899(14) 0.23246(12) 1.000 0.0262(9) d . . .
C9 C Uani 0.2632(3) 0.48752(15) 0.20597(14) 1.000 0.0335(11) d . . .
C10 C Uani 0.1496(3) 0.47647(16) 0.22405(15) 1.000 0.0390(11) d . . .
C11 C Uani 0.1481(3) 0.44453(16) 0.26903(15) 1.000 0.0398(13) d . . .
C12 C Uani 0.2549(3) 0.42443(15) 0.29655(13) 1.000 0.0318(10) d . . .
C13 C Uani 0.4939(3) 0.48577(16) 0.21276(12) 1.000 0.0322(10) d . . .
C14 C Uani 0.0321(4) 0.4996(2) 0.19621(19) 1.000 0.0591(14) d . . .
C15 C Uani 0.2491(4) 0.38929(17) 0.34488(14) 1.000 0.0427(11) d . . .
C16 C Uani 0.7269(3) 0.47574(14) 0.40990(11) 1.000 0.0252(9) d . . .
C17 C Uani 0.8352(3) 0.50808(15) 0.40073(12) 1.000 0.0292(10) d . . .
C18 C Uani 0.8983(3) 0.54288(15) 0.43888(13) 1.000 0.0324(10) d . . .
C19 C Uani 0.8567(3) 0.54637(16) 0.48629(13) 1.000 0.0343(11) d . . .
C20 C Uani 0.7524(3) 0.51188(16) 0.49512(12) 1.000 0.0315(10) d . . .
C21 C Uani 0.6861(3) 0.47655(15) 0.45799(12) 1.000 0.0274(9) d . . .
C22 C Uani 0.8826(3) 0.50540(17) 0.34992(13) 1.000 0.0375(11) d . . .
C23 C Uani 0.9241(4) 0.58703(18) 0.52645(14) 1.000 0.0446(12) d . . .
C24 C Uani 0.5729(3) 0.43967(16) 0.46844(12) 1.000 0.0325(10) d . . .
C25 C Uani 0.5800(3) 0.76875(14) 0.34556(11) 1.000 0.0231(9) d . . .
C26 C Uani 0.6523(3) 0.78177(14) 0.30551(12) 1.000 0.0249(9) d . . .
C27 C Uani 0.7157(3) 0.83967(15) 0.30362(13) 1.000 0.0299(10) d . . .
C28 C Uani 0.7131(3) 0.88439(16) 0.34101(14) 1.000 0.0344(10) d . . .
C29 C Uani 0.6485(3) 0.87081(15) 0.38184(13) 1.000 0.0330(10) d . . .
C30 C Uani 0.5822(3) 0.81393(14) 0.38465(12) 1.000 0.0258(9) d . . .
C31 C Uani 0.6720(3) 0.73357(14) 0.26565(12) 1.000 0.0238(9) d . . .
C32 C Uani 0.6181(3) 0.74168(15) 0.21686(12) 1.000 0.0258(9) d . . .
C33 C Uani 0.6388(3) 0.69554(15) 0.18101(12) 1.000 0.0273(9) d . . .
C34 C Uani 0.7111(3) 0.64158(15) 0.19244(12) 1.000 0.0283(10) d . . .
C35 C Uani 0.7667(3) 0.63567(15) 0.24059(12) 1.000 0.0269(9) d . . .
C36 C Uani 0.7521(3) 0.68151(15) 0.27725(12) 1.000 0.0253(9) d . . .
C37 C Uani 0.5399(3) 0.79926(16) 0.20202(13) 1.000 0.0322(10) d . . .
C38 C Uani 0.7297(3) 0.59126(17) 0.15344(13) 1.000 0.0363(11) d . . .
C39 C Uani 0.8225(3) 0.67522(16) 0.32753(13) 1.000 0.0305(10) d . . .
C40 C Uani 0.5205(3) 0.80271(14) 0.43163(12) 1.000 0.0278(9) d . . .
C41 C Uani 0.4101(3) 0.83422(14) 0.44025(12) 1.000 0.0279(9) d . . .
C42 C Uani 0.3550(4) 0.82050(16) 0.48368(13) 1.000 0.0392(11) d . . .
C43 C Uani 0.4093(4) 0.77894(18) 0.51967(14) 1.000 0.0478(14) d . . .
C44 C Uani 0.5224(4) 0.75245(18) 0.51214(14) 1.000 0.0476(14) d . . .
C45 C Uani 0.5807(3) 0.76405(16) 0.46898(13) 1.000 0.0350(10) d . . .
C46 C Uani 0.3550(3) 0.88492(15) 0.40559(13) 1.000 0.0308(10) d . . .
C47 C Uani 0.3465(6) 0.7653(2) 0.56650(16) 1.000 0.077(2) d . . .
C48 C Uani 0.7092(4) 0.73961(18) 0.46496(15) 1.000 0.0466(12) d . . .
C49 C Uani 0.3173(3) 0.72123(13) 0.36654(11) 1.000 0.0202(8) d . . .
C50 C Uani 0.1368(3) 0.77436(14) 0.36099(11) 1.000 0.0224(8) d . . .
C51 C Uani 0.1368(3) 0.73313(14) 0.39998(11) 1.000 0.0236(9) d . . .
C52 C Uani 0.2811(3) 0.80003(14) 0.29660(11) 1.000 0.0237(9) d . . .
C53 C Uani 0.0423(3) 0.82056(16) 0.34013(12) 1.000 0.0313(10) d . . .
C54 C Uani 0.0421(3) 0.72172(16) 0.43579(13) 1.000 0.0321(10) d . . .
C55 C Uani 0.2812(3) 0.65221(15) 0.44039(12) 1.000 0.0299(10) d . . .
C56 C Uani 0.4323(3) 0.63588(13) 0.28560(11) 1.000 0.0216(8) d . . .
C57 C Uani 0.3145(3) 0.65325(13) 0.25628(11) 1.000 0.0217(8) d . . .
C58 C Uani 0.2013(3) 0.64179(16) 0.27511(13) 1.000 0.0327(10) d . . .
C59 C Uani 0.0929(3) 0.6600(2) 0.24813(15) 1.000 0.0459(13) d . . .
C60 C Uani 0.0933(3) 0.68755(19) 0.20190(16) 1.000 0.0472(14) d . . .
C61 C Uani 0.2041(4) 0.69701(16) 0.18201(14) 1.000 0.0402(11) d . . .
C62 C Uani 0.3127(3) 0.67976(15) 0.20902(12) 1.000 0.0288(10) d . . .
O2D O Uani 0.1799(15) 0.0856(9) 0.4797(6) 0.174(4) 0.097(2) d DUP A 2
C63 C Uani 0.1480(7) 0.1438(5) 0.4299(3) 0.826(4) 0.105(3) d DUP A 1
C64 C Uani 0.0418(7) 0.1454(4) 0.4640(3) 0.826(4) 0.0922(19) d DUP A 1
C65 C Uani -0.0244(7) 0.0877(4) 0.5331(3) 0.826(4) 0.092(2) d DUP A 1
C66 C Uani 0.0128(8) 0.0422(4) 0.5694(3) 0.826(4) 0.101(3) d DUP A 1
C63D C Uani 0.096(3) 0.1726(9) 0.4350(12) 0.174(4) 0.096(4) d DUP A 2
C64D C Uani 0.086(2) 0.0995(9) 0.4426(7) 0.174(4) 0.095(2) d DUP A 2
C65D C Uani 0.135(2) 0.0526(12) 0.5224(7) 0.174(4) 0.098(2) d DUP A 2
C66D C Uani 0.213(3) 0.0018(12) 0.5377(11) 0.174(4) 0.115(6) d DUP A 2
H1 H Uiso 0.361(3) 0.5193(17) 0.3769(13) 1.000 0.041(10) d . . .
H3 H Uiso 0.48832 0.33016 0.27639 1.000 0.0340 c RU . .
H4 H Uiso 0.67148 0.29553 0.31929 1.000 0.0380 c RU . .
H5 H Uiso 0.77742 0.36295 0.37665 1.000 0.0360 c RU . .
H9 H Uiso 0.26630 0.50827 0.17471 1.000 0.0400 c RU . .
H11 H Uiso 0.07112 0.43598 0.28161 1.000 0.0480 c RU . .
H13A H Uiso 0.47905 0.50464 0.17947 1.000 0.0480 c RU . .
H13B H Uiso 0.54357 0.44684 0.21087 1.000 0.0480 c RU . .
H13C H Uiso 0.53778 0.51671 0.23517 1.000 0.0480 c RU . .
H14A H Uiso 0.03280 0.54660 0.19450 1.000 0.0880 c RU . .
H14B H Uiso -0.03822 0.48546 0.21364 1.000 0.0880 c RU . .
H14C H Uiso 0.02542 0.48191 0.16240 1.000 0.0880 c RU . .
H15A H Uiso 0.16357 0.38724 0.35323 1.000 0.0640 c RU . .
H15B H Uiso 0.29879 0.41199 0.37134 1.000 0.0640 c RU . .
H15C H Uiso 0.28098 0.34569 0.34165 1.000 0.0640 c RU . .
H18 H Uiso 0.97159 0.56481 0.43247 1.000 0.0390 c RU . .
H20 H Uiso 0.72500 0.51232 0.52764 1.000 0.0380 c RU . .
H22A H Uiso 0.90315 0.46097 0.34211 1.000 0.0560 c RU . .
H22B H Uiso 0.95626 0.53219 0.34960 1.000 0.0560 c RU . .
H22C H Uiso 0.81922 0.52128 0.32497 1.000 0.0560 c RU . .
H23A H Uiso 1.01274 0.58427 0.52357 1.000 0.0670 c RU . .
H23B H Uiso 0.90562 0.57136 0.55927 1.000 0.0670 c RU . .
H23C H Uiso 0.89741 0.63176 0.52248 1.000 0.0670 c RU . .
H24A H Uiso 0.50104 0.45835 0.44941 1.000 0.0490 c RU . .
H24B H Uiso 0.56178 0.44185 0.50410 1.000 0.0490 c RU . .
H24C H Uiso 0.58198 0.39478 0.45860 1.000 0.0490 c RU . .
H27 H Uiso 0.76150 0.84837 0.27597 1.000 0.0360 c RU . .
H28 H Uiso 0.75500 0.92409 0.33889 1.000 0.0410 c RU . .
H29 H Uiso 0.64938 0.90082 0.40841 1.000 0.0390 c RU . .
H33 H Uiso 0.60274 0.70107 0.14794 1.000 0.0330 c RU . .
H35 H Uiso 0.81633 0.59912 0.24879 1.000 0.0320 c RU . .
H37A H Uiso 0.50547 0.79446 0.16741 1.000 0.0480 c RU . .
H37B H Uiso 0.59043 0.83812 0.20516 1.000 0.0480 c RU . .
H37C H Uiso 0.47287 0.80262 0.22384 1.000 0.0480 c RU . .
H38A H Uiso 0.66050 0.59240 0.12774 1.000 0.0540 c RU . .
H38B H Uiso 0.73424 0.54878 0.16907 1.000 0.0540 c RU . .
H38C H Uiso 0.80625 0.59996 0.13821 1.000 0.0540 c RU . .
H39A H Uiso 0.89718 0.65003 0.32440 1.000 0.0460 c RU . .
H39B H Uiso 0.77118 0.65358 0.35050 1.000 0.0460 c RU . .
H39C H Uiso 0.84491 0.71796 0.34045 1.000 0.0460 c RU . .
H42 H Uiso 0.27851 0.83991 0.48894 1.000 0.0470 c RU . .
H44 H Uiso 0.56150 0.72551 0.53715 1.000 0.0570 c RU . .
H46A H Uiso 0.37961 0.87730 0.37197 1.000 0.0460 c RU . .
H46B H Uiso 0.38410 0.92725 0.41720 1.000 0.0460 c RU . .
H46C H Uiso 0.26517 0.88331 0.40498 1.000 0.0460 c RU . .
H47A H Uiso 0.26262 0.78244 0.56280 1.000 0.1150 c RU . .
H47B H Uiso 0.39255 0.78573 0.59506 1.000 0.1150 c RU . .
H47C H Uiso 0.34352 0.71885 0.57194 1.000 0.1150 c RU . .
H48A H Uiso 0.71406 0.71940 0.43235 1.000 0.0690 c RU . .
H48B H Uiso 0.72985 0.70803 0.49129 1.000 0.0690 c RU . .
H48C H Uiso 0.76720 0.77550 0.46861 1.000 0.0690 c RU . .
H52A H Uiso 0.23289 0.78287 0.26721 1.000 0.0360 c RU . .
H52B H Uiso 0.36885 0.79418 0.29285 1.000 0.0360 c RU . .
H52C H Uiso 0.26337 0.84584 0.29994 1.000 0.0360 c RU . .
H53A H Uiso 0.00893 0.80594 0.30713 1.000 0.0470 c RU . .
H53B H Uiso 0.07969 0.86297 0.33725 1.000 0.0470 c RU . .
H53C H Uiso -0.02420 0.82321 0.36227 1.000 0.0470 c RU . .
H54A H Uiso -0.02572 0.75215 0.42913 1.000 0.0480 c RU . .
H54B H Uiso 0.07914 0.72773 0.46991 1.000 0.0480 c RU . .
H54C H Uiso 0.01079 0.67780 0.43183 1.000 0.0480 c RU . .
H55A H Uiso 0.22505 0.61562 0.43584 1.000 0.0450 c RU . .
H55B H Uiso 0.27564 0.67074 0.47355 1.000 0.0450 c RU . .
H55C H Uiso 0.36559 0.63778 0.43723 1.000 0.0450 c RU . .
H56 H Uiso 0.50022 0.63810 0.26304 1.000 0.0260 c RU . .
H58 H Uiso 0.19848 0.62144 0.30654 1.000 0.0390 c RU . .
H59 H Uiso 0.01678 0.65327 0.26195 1.000 0.0550 c RU . .
H60 H Uiso 0.01848 0.69992 0.18386 1.000 0.0560 c RU . .
H61 H Uiso 0.20583 0.71534 0.14980 1.000 0.0480 c RU . .
H62 H Uiso 0.38833 0.68630 0.19475 1.000 0.0350 c RU . .
H63A H Uiso 0.14171 0.18089 0.40747 0.826(4) 0.1570 c RUP A 1
H63B H Uiso 0.14316 0.10420 0.41015 0.826(4) 0.1570 c RUP A 1
H63C H Uiso 0.22666 0.14519 0.45029 0.826(4) 0.1570 c RUP A 1
H64A H Uiso 0.03601 0.18799 0.47983 0.826(4) 0.1110 c RUP A 1
H64B H Uiso -0.03757 0.13558 0.44488 0.826(4) 0.1110 c RUP A 1
H65A H Uiso -0.04332 0.12869 0.54931 0.826(4) 0.1100 c RUP A 1
H65B H Uiso -0.10002 0.07265 0.51364 0.826(4) 0.1100 c RUP A 1
H66A H Uiso 0.05979 0.00828 0.55457 0.826(4) 0.1520 c RUP A 1
H66B H Uiso -0.05976 0.02354 0.58289 0.826(4) 0.1520 c RUP A 1
H66C H Uiso 0.06439 0.06296 0.59637 0.826(4) 0.1520 c RUP A 1
H63D H Uiso 0.11168 0.18149 0.40041 0.174(4) 0.1430 c RUP A 2
H63E H Uiso 0.16318 0.18971 0.45748 0.174(4) 0.1430 c RUP A 2
H63F H Uiso 0.01843 0.19295 0.44221 0.174(4) 0.1430 c RUP A 2
H64C H Uiso 0.00499 0.08772 0.45344 0.174(4) 0.1140 c RUP A 2
H64D H Uiso 0.09909 0.07620 0.41144 0.174(4) 0.1140 c RUP A 2
H65C H Uiso 0.13089 0.08335 0.55028 0.174(4) 0.1180 c RUP A 2
H65D H Uiso 0.05128 0.03603 0.51336 0.174(4) 0.1180 c RUP A 2
H66D H Uiso 0.29119 0.01886 0.55285 0.174(4) 0.1720 c RUP A 2
H66E H Uiso 0.22832 -0.02464 0.50881 0.174(4) 0.1720 c RUP A 2
H66F H Uiso 0.17435 -0.02443 0.56217 0.174(4) 0.1720 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
Ge1 P1 2.2476(15) . . yes
Ge1 C25 2.009(3) . . yes
Ge1 C49 2.050(3) . . yes
Ge1 C56 2.057(3) . . yes
P1 Si1 2.1768(16) . . yes
Si1 O1 1.652(3) . . yes
Si1 C1 1.919(3) . . yes
Si1 H1 1.45(3) . . no
O1 C56 1.422(4) . . yes
N1 C49 1.349(4) . . yes
N1 C50 1.386(4) . . yes
N1 C52 1.462(4) . . yes
N2 C49 1.355(4) . . yes
N2 C51 1.384(4) . . yes
N2 C55 1.457(4) . . yes
C1 C6 1.412(5) . . no
C1 C2 1.416(4) . . no
C2 C7 1.498(5) . . no
O2 C64 1.396(10) . . yes
O2 C65 1.463(9) . . yes
C2 C3 1.394(4) . . no
C3 C4 1.388(5) . . no
C4 C5 1.378(5) . . no
C5 C6 1.403(4) . . no
C6 C16 1.492(4) . . no
C7 C12 1.413(5) . . no
C7 C8 1.396(5) . . no
C8 C9 1.391(5) . . no
C8 C13 1.512(5) . . no
C9 C10 1.391(5) . . no
C10 C11 1.384(6) . . no
C10 C14 1.509(6) . . no
C11 C12 1.392(5) . . no
C12 C15 1.500(5) . . no
C16 C21 1.406(4) . . no
C16 C17 1.402(5) . . no
C17 C18 1.391(5) . . no
C17 C22 1.506(5) . . no
C18 C19 1.394(5) . . no
C19 C23 1.515(5) . . no
C19 C20 1.385(5) . . no
C20 C21 1.394(5) . . no
C21 C24 1.503(5) . . no
C25 C26 1.417(5) . . no
C25 C30 1.412(4) . . no
C26 C27 1.395(4) . . no
C26 C31 1.500(4) . . no
C27 C28 1.375(5) . . no
C28 C29 1.387(5) . . no
C29 C30 1.395(4) . . no
C30 C40 1.503(5) . . no
C31 C36 1.412(4) . . no
C31 C32 1.404(5) . . no
C32 C33 1.395(5) . . no
C32 C37 1.507(5) . . no
C33 C34 1.394(5) . . no
C34 C38 1.511(5) . . no
C34 C35 1.390(5) . . no
C35 C36 1.393(5) . . no
C36 C39 1.505(5) . . no
C40 C41 1.410(5) . . no
C40 C45 1.407(5) . . no
C41 C42 1.391(5) . . no
C41 C46 1.502(5) . . no
C42 C43 1.394(5) . . no
C43 C47 1.514(6) . . no
C43 C44 1.384(6) . . no
C44 C45 1.394(5) . . no
C45 C48 1.506(5) . . no
C50 C51 1.357(4) . . no
C50 C53 1.486(5) . . no
C51 C54 1.493(5) . . no
C56 C57 1.495(5) . . no
C57 C58 1.397(5) . . no
C57 C62 1.387(4) . . no
C58 C59 1.388(5) . . no
C59 C60 1.372(6) . . no
C60 C61 1.379(6) . . no
C61 C62 1.385(5) . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C9 H9 0.9500 . . no
C11 H11 0.9500 . . no
C13 H13C 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13A 0.9800 . . no
C14 H14C 0.9800 . . no
C14 H14B 0.9800 . . no
C14 H14A 0.9800 . . no
C15 H15A 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15C 0.9800 . . no
C18 H18 0.9500 . . no
C20 H20 0.9500 . . no
C22 H22B 0.9800 . . no
C22 H22C 0.9800 . . no
C22 H22A 0.9800 . . no
C23 H23C 0.9800 . . no
C23 H23A 0.9800 . . no
C23 H23B 0.9800 . . no
C24 H24C 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24A 0.9800 . . no
C27 H27 0.9500 . . no
C28 H28 0.9500 . . no
C29 H29 0.9500 . . no
C33 H33 0.9500 . . no
C35 H35 0.9500 . . no
C37 H37C 0.9800 . . no
C37 H37A 0.9800 . . no
C37 H37B 0.9800 . . no
C38 H38A 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38C 0.9800 . . no
C39 H39A 0.9800 . . no
C39 H39C 0.9800 . . no
C39 H39B 0.9800 . . no
C42 H42 0.9500 . . no
C44 H44 0.9500 . . no
C46 H46B 0.9800 . . no
C46 H46A 0.9800 . . no
C46 H46C 0.9800 . . no
C47 H47B 0.9800 . . no
C47 H47A 0.9800 . . no
C47 H47C 0.9800 . . no
C48 H48B 0.9800 . . no
C48 H48C 0.9800 . . no
C48 H48A 0.9800 . . no
C52 H52C 0.9800 . . no
C52 H52A 0.9800 . . no
C52 H52B 0.9800 . . no
C53 H53C 0.9800 . . no
C53 H53B 0.9800 . . no
C53 H53A 0.9800 . . no
C54 H54B 0.9800 . . no
C54 H54A 0.9800 . . no
C54 H54C 0.9800 . . no
C55 H55B 0.9800 . . no
C55 H55A 0.9800 . . no
C55 H55C 0.9800 . . no
C56 H56 1.0000 . . no
C58 H58 0.9500 . . no
C59 H59 0.9500 . . no
C60 H60 0.9500 . . no
C61 H61 0.9500 . . no
C62 H62 0.9500 . . no
O2D C65D 1.46(3) . . yes
O2D C64D 1.40(3) . . yes
C63 C64 1.541(11) . . no
C65 C66 1.398(12) . . no
C63 H63C 0.9800 . . no
C63 H63A 0.9800 . . no
C63 H63B 0.9800 . . no
C64 H64B 0.9900 . . no
C64 H64A 0.9900 . . no
C65 H65B 0.9900 . . no
C65 H65A 0.9900 . . no
C66 H66C 0.9800 . . no
C66 H66A 0.9800 . . no
C66 H66B 0.9800 . . no
C63D C64D 1.54(3) . . no
C65D C66D 1.40(4) . . no
C63D H63D 0.9800 . . no
C63D H63E 0.9800 . . no
C63D H63F 0.9800 . . no
C64D H64C 0.9900 . . no
C64D H64D 0.9900 . . no
C65D H65C 0.9900 . . no
C65D H65D 0.9900 . . no
C66D H66D 0.9800 . . no
C66D H66E 0.9800 . . no
C66D H66F 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
P1 Ge1 C25 113.75(10) . . . yes
P1 Ge1 C49 117.63(9) . . . yes
P1 Ge1 C56 103.69(9) . . . yes
C25 Ge1 C49 101.03(12) . . . yes
C25 Ge1 C56 120.27(12) . . . yes
C49 Ge1 C56 100.51(13) . . . yes
Ge1 P1 Si1 87.14(5) . . . yes
P1 Si1 O1 109.72(10) . . . yes
P1 Si1 C1 119.33(11) . . . yes
O1 Si1 C1 106.62(13) . . . yes
C1 Si1 H1 100.7(14) . . . no
O1 Si1 H1 103.3(14) . . . no
P1 Si1 H1 115.6(14) . . . no
Si1 O1 C56 127.7(2) . . . yes
C49 N1 C52 126.0(2) . . . yes
C49 N1 C50 111.1(2) . . . yes
C50 N1 C52 122.8(2) . . . yes
C49 N2 C51 110.5(2) . . . yes
C49 N2 C55 126.7(2) . . . yes
C51 N2 C55 122.8(2) . . . yes
C2 C1 C6 118.1(3) . . . no
Si1 C1 C2 118.2(2) . . . yes
Si1 C1 C6 123.6(2) . . . yes
C1 C2 C3 120.7(3) . . . no
C1 C2 C7 122.2(3) . . . no
C3 C2 C7 117.2(3) . . . no
C64 O2 C65 112.8(6) . . . yes
C2 C3 C4 120.5(3) . . . no
C3 C4 C5 119.7(3) . . . no
C4 C5 C6 121.1(3) . . . no
C5 C6 C16 116.8(3) . . . no
C1 C6 C16 123.2(3) . . . no
C1 C6 C5 120.0(3) . . . no
C2 C7 C12 120.0(3) . . . no
C8 C7 C12 119.3(3) . . . no
C2 C7 C8 120.7(3) . . . no
C9 C8 C13 119.7(3) . . . no
C7 C8 C13 120.3(3) . . . no
C7 C8 C9 119.9(3) . . . no
C8 C9 C10 121.7(3) . . . no
C9 C10 C14 121.3(4) . . . no
C11 C10 C14 121.0(3) . . . no
C9 C10 C11 117.7(3) . . . no
C10 C11 C12 122.6(3) . . . no
C7 C12 C15 120.4(3) . . . no
C11 C12 C15 120.9(3) . . . no
C7 C12 C11 118.8(3) . . . no
C6 C16 C17 120.6(3) . . . no
C6 C16 C21 119.6(3) . . . no
C17 C16 C21 119.7(3) . . . no
C16 C17 C22 120.3(3) . . . no
C16 C17 C18 119.5(3) . . . no
C18 C17 C22 120.3(3) . . . no
C17 C18 C19 121.6(3) . . . no
C18 C19 C20 117.9(3) . . . no
C18 C19 C23 120.5(3) . . . no
C20 C19 C23 121.6(3) . . . no
C19 C20 C21 122.4(3) . . . no
C16 C21 C24 119.9(3) . . . no
C20 C21 C24 121.4(3) . . . no
C16 C21 C20 118.8(3) . . . no
C26 C25 C30 117.8(3) . . . no
Ge1 C25 C30 120.3(2) . . . yes
Ge1 C25 C26 121.9(2) . . . yes
C25 C26 C31 122.7(3) . . . no
C27 C26 C31 116.8(3) . . . no
C25 C26 C27 120.3(3) . . . no
C26 C27 C28 121.2(3) . . . no
C27 C28 C29 119.2(3) . . . no
C28 C29 C30 121.3(3) . . . no
C25 C30 C29 120.1(3) . . . no
C29 C30 C40 116.8(3) . . . no
C25 C30 C40 123.0(3) . . . no
C26 C31 C36 118.7(3) . . . no
C26 C31 C32 121.0(3) . . . no
C32 C31 C36 120.1(3) . . . no
C31 C32 C37 121.8(3) . . . no
C33 C32 C37 119.2(3) . . . no
C31 C32 C33 119.1(3) . . . no
C32 C33 C34 121.7(3) . . . no
C33 C34 C35 118.1(3) . . . no
C35 C34 C38 120.9(3) . . . no
C33 C34 C38 121.0(3) . . . no
C34 C35 C36 122.3(3) . . . no
C35 C36 C39 119.9(3) . . . no
C31 C36 C39 121.7(3) . . . no
C31 C36 C35 118.5(3) . . . no
C30 C40 C41 121.2(3) . . . no
C41 C40 C45 120.2(3) . . . no
C30 C40 C45 118.4(3) . . . no
C40 C41 C46 121.9(3) . . . no
C42 C41 C46 119.3(3) . . . no
C40 C41 C42 118.8(3) . . . no
C41 C42 C43 121.6(4) . . . no
C42 C43 C47 120.0(4) . . . no
C42 C43 C44 118.5(4) . . . no
C44 C43 C47 121.4(4) . . . no
C43 C44 C45 122.1(3) . . . no
C40 C45 C44 118.5(3) . . . no
C44 C45 C48 119.8(3) . . . no
C40 C45 C48 121.5(3) . . . no
Ge1 C49 N2 128.1(2) . . . yes
Ge1 C49 N1 126.5(2) . . . yes
N1 C49 N2 105.2(3) . . . yes
N1 C50 C53 122.7(3) . . . yes
N1 C50 C51 106.2(3) . . . yes
C51 C50 C53 131.1(3) . . . no
N2 C51 C54 122.7(3) . . . yes
C50 C51 C54 130.3(3) . . . no
N2 C51 C50 107.0(3) . . . yes
Ge1 C56 O1 104.53(19) . . . yes
Ge1 C56 C57 118.6(2) . . . yes
O1 C56 C57 107.8(3) . . . yes
C56 C57 C62 121.7(3) . . . no
C56 C57 C58 121.0(3) . . . no
C58 C57 C62 117.3(3) . . . no
C57 C58 C59 120.3(3) . . . no
C58 C59 C60 121.4(3) . . . no
C59 C60 C61 119.0(3) . . . no
C60 C61 C62 119.9(3) . . . no
C57 C62 C61 122.0(3) . . . no
C4 C3 H3 120.00 . . . no
C2 C3 H3 120.00 . . . no
C3 C4 H4 120.00 . . . no
C5 C4 H4 120.00 . . . no
C6 C5 H5 119.00 . . . no
C4 C5 H5 119.00 . . . no
C8 C9 H9 119.00 . . . no
C10 C9 H9 119.00 . . . no
C10 C11 H11 119.00 . . . no
C12 C11 H11 119.00 . . . no
C8 C13 H13B 109.00 . . . no
C8 C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 109.00 . . . no
H13B C13 H13C 109.00 . . . no
C8 C13 H13A 109.00 . . . no
C10 C14 H14A 109.00 . . . no
C10 C14 H14B 110.00 . . . no
H14A C14 H14B 109.00 . . . no
H14A C14 H14C 109.00 . . . no
C10 C14 H14C 110.00 . . . no
H14B C14 H14C 110.00 . . . no
C12 C15 H15B 109.00 . . . no
C12 C15 H15C 109.00 . . . no
C12 C15 H15A 109.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 110.00 . . . no
H15A C15 H15B 109.00 . . . no
C19 C18 H18 119.00 . . . no
C17 C18 H18 119.00 . . . no
C21 C20 H20 119.00 . . . no
C19 C20 H20 119.00 . . . no
C17 C22 H22A 109.00 . . . no
C17 C22 H22C 109.00 . . . no
H22A C22 H22B 109.00 . . . no
C17 C22 H22B 109.00 . . . no
H22B C22 H22C 109.00 . . . no
H22A C22 H22C 109.00 . . . no
C19 C23 H23A 109.00 . . . no
C19 C23 H23B 109.00 . . . no
H23A C23 H23B 110.00 . . . no
H23A C23 H23C 110.00 . . . no
C19 C23 H23C 109.00 . . . no
H23B C23 H23C 109.00 . . . no
C21 C24 H24B 109.00 . . . no
C21 C24 H24C 109.00 . . . no
H24A C24 H24B 109.00 . . . no
H24A C24 H24C 109.00 . . . no
H24B C24 H24C 109.00 . . . no
C21 C24 H24A 109.00 . . . no
C26 C27 H27 119.00 . . . no
C28 C27 H27 119.00 . . . no
C29 C28 H28 120.00 . . . no
C27 C28 H28 120.00 . . . no
C28 C29 H29 119.00 . . . no
C30 C29 H29 119.00 . . . no
C34 C33 H33 119.00 . . . no
C32 C33 H33 119.00 . . . no
C34 C35 H35 119.00 . . . no
C36 C35 H35 119.00 . . . no
C32 C37 H37B 109.00 . . . no
C32 C37 H37C 109.00 . . . no
H37A C37 H37B 109.00 . . . no
H37A C37 H37C 109.00 . . . no
H37B C37 H37C 109.00 . . . no
C32 C37 H37A 109.00 . . . no
C34 C38 H38A 109.00 . . . no
C34 C38 H38C 110.00 . . . no
H38A C38 H38B 109.00 . . . no
H38A C38 H38C 109.00 . . . no
H38B C38 H38C 110.00 . . . no
C34 C38 H38B 109.00 . . . no
C36 C39 H39A 109.00 . . . no
C36 C39 H39B 109.00 . . . no
H39A C39 H39B 109.00 . . . no
H39A C39 H39C 109.00 . . . no
H39B C39 H39C 109.00 . . . no
C36 C39 H39C 109.00 . . . no
C43 C42 H42 119.00 . . . no
C41 C42 H42 119.00 . . . no
C43 C44 H44 119.00 . . . no
C45 C44 H44 119.00 . . . no
C41 C46 H46A 109.00 . . . no
C41 C46 H46B 109.00 . . . no
H46A C46 H46B 109.00 . . . no
H46A C46 H46C 109.00 . . . no
H46B C46 H46C 109.00 . . . no
C41 C46 H46C 109.00 . . . no
C43 C47 H47B 110.00 . . . no
C43 C47 H47C 109.00 . . . no
C43 C47 H47A 109.00 . . . no
H47A C47 H47C 109.00 . . . no
H47B C47 H47C 109.00 . . . no
H47A C47 H47B 109.00 . . . no
C45 C48 H48A 109.00 . . . no
C45 C48 H48B 109.00 . . . no
H48A C48 H48B 109.00 . . . no
H48A C48 H48C 109.00 . . . no
C45 C48 H48C 109.00 . . . no
H48B C48 H48C 110.00 . . . no
N1 C52 H52B 109.00 . . . no
N1 C52 H52C 109.00 . . . no
N1 C52 H52A 109.00 . . . no
H52A C52 H52C 109.00 . . . no
H52B C52 H52C 109.00 . . . no
H52A C52 H52B 109.00 . . . no
C50 C53 H53B 110.00 . . . no
C50 C53 H53C 109.00 . . . no
H53A C53 H53B 109.00 . . . no
H53A C53 H53C 109.00 . . . no
H53B C53 H53C 109.00 . . . no
C50 C53 H53A 109.00 . . . no
C51 C54 H54B 109.00 . . . no
C51 C54 H54C 109.00 . . . no
C51 C54 H54A 109.00 . . . no
H54A C54 H54C 109.00 . . . no
H54B C54 H54C 109.00 . . . no
H54A C54 H54B 109.00 . . . no
N2 C55 H55A 109.00 . . . no
N2 C55 H55C 109.00 . . . no
H55A C55 H55B 109.00 . . . no
N2 C55 H55B 109.00 . . . no
H55B C55 H55C 109.00 . . . no
H55A C55 H55C 109.00 . . . no
O1 C56 H56 109.00 . . . no
C57 C56 H56 109.00 . . . no
Ge1 C56 H56 109.00 . . . no
C59 C58 H58 120.00 . . . no
C57 C58 H58 120.00 . . . no
C58 C59 H59 119.00 . . . no
C60 C59 H59 119.00 . . . no
C61 C60 H60 120.00 . . . no
C59 C60 H60 121.00 . . . no
C60 C61 H61 120.00 . . . no
C62 C61 H61 120.00 . . . no
C57 C62 H62 119.00 . . . no
C61 C62 H62 119.00 . . . no
C64D O2D C65D 112.6(16) . . . yes
O2 C64 C63 104.4(6) . . . yes
O2 C65 C66 110.5(7) . . . yes
C64 C63 H63B 109.00 . . . no
C64 C63 H63C 110.00 . . . no
H63A C63 H63B 109.00 . . . no
H63A C63 H63C 110.00 . . . no
H63B C63 H63C 109.00 . . . no
C64 C63 H63A 110.00 . . . no
O2 C64 H64A 111.00 . . . no
C63 C64 H64A 111.00 . . . no
C63 C64 H64B 111.00 . . . no
H64A C64 H64B 109.00 . . . no
O2 C64 H64B 111.00 . . . no
O2 C65 H65A 109.00 . . . no
C66 C65 H65A 110.00 . . . no
C66 C65 H65B 110.00 . . . no
O2 C65 H65B 109.00 . . . no
H65A C65 H65B 108.00 . . . no
C65 C66 H66B 109.00 . . . no
C65 C66 H66C 109.00 . . . no
C65 C66 H66A 110.00 . . . no
H66A C66 H66C 109.00 . . . no
H66B C66 H66C 109.00 . . . no
H66A C66 H66B 110.00 . . . no
O2D C64D C63D 104.1(19) . . . yes
O2D C65D C66D 111(2) . . . yes
C64D C63D H63D 109.00 . . . no
C64D C63D H63E 110.00 . . . no
C64D C63D H63F 109.00 . . . no
H63D C63D H63E 110.00 . . . no
H63D C63D H63F 109.00 . . . no
H63E C63D H63F 110.00 . . . no
O2D C64D H64C 111.00 . . . no
O2D C64D H64D 111.00 . . . no
C63D C64D H64C 111.00 . . . no
C63D C64D H64D 111.00 . . . no
H64C C64D H64D 109.00 . . . no
O2D C65D H65C 109.00 . . . no
O2D C65D H65D 110.00 . . . no
C66D C65D H65C 109.00 . . . no
C66D C65D H65D 110.00 . . . no
H65C C65D H65D 108.00 . . . no
C65D C66D H66D 110.00 . . . no
C65D C66D H66E 109.00 . . . no
C65D C66D H66F 110.00 . . . no
H66D C66D H66E 109.00 . . . no
H66D C66D H66F 109.00 . . . no
H66E C66D H66F 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
C25 Ge1 P1 Si1 -155.49(10) . . . . no
C49 Ge1 P1 Si1 86.73(10) . . . . no
C56 Ge1 P1 Si1 -23.11(10) . . . . no
P1 Ge1 C25 C26 99.9(3) . . . . no
P1 Ge1 C25 C30 -76.6(3) . . . . no
C49 Ge1 C25 C26 -133.1(3) . . . . no
C49 Ge1 C25 C30 50.4(3) . . . . no
C56 Ge1 C25 C26 -23.9(3) . . . . no
C56 Ge1 C25 C30 159.6(2) . . . . no
P1 Ge1 C49 N1 178.9(2) . . . . no
P1 Ge1 C49 N2 -7.5(3) . . . . no
C25 Ge1 C49 N1 54.5(3) . . . . no
C25 Ge1 C49 N2 -131.9(3) . . . . no
C56 Ge1 C49 N1 -69.5(3) . . . . no
C56 Ge1 C49 N2 104.2(3) . . . . no
P1 Ge1 C56 O1 25.0(2) . . . . no
P1 Ge1 C56 C57 145.0(2) . . . . no
C25 Ge1 C56 O1 153.5(2) . . . . no
C25 Ge1 C56 C57 -86.5(3) . . . . no
C49 Ge1 C56 O1 -97.0(2) . . . . no
C49 Ge1 C56 C57 23.0(2) . . . . no
Ge1 P1 Si1 O1 18.78(12) . . . . no
Ge1 P1 Si1 C1 142.14(11) . . . . no
P1 Si1 O1 C56 -5.5(3) . . . . no
C1 Si1 O1 C56 -136.0(3) . . . . no
P1 Si1 C1 C2 -169.1(2) . . . . no
P1 Si1 C1 C6 15.6(3) . . . . no
O1 Si1 C1 C2 -44.3(3) . . . . no
O1 Si1 C1 C6 140.4(3) . . . . no
Si1 O1 C56 Ge1 -13.5(4) . . . . no
Si1 O1 C56 C57 -140.6(3) . . . . no
C50 N1 C49 Ge1 175.5(2) . . . . no
C50 N1 C49 N2 0.7(3) . . . . no
C52 N1 C49 Ge1 -1.5(4) . . . . no
C52 N1 C49 N2 -176.3(2) . . . . no
C49 N1 C50 C51 -0.2(3) . . . . no
C49 N1 C50 C53 -179.7(3) . . . . no
C52 N1 C50 C51 177.0(3) . . . . no
C52 N1 C50 C53 -2.5(4) . . . . no
C51 N2 C49 Ge1 -175.7(2) . . . . no
C51 N2 C49 N1 -1.0(3) . . . . no
C55 N2 C49 Ge1 5.8(4) . . . . no
C55 N2 C49 N1 -179.5(3) . . . . no
C49 N2 C51 C50 0.9(3) . . . . no
C49 N2 C51 C54 -178.5(3) . . . . no
C55 N2 C51 C50 179.5(3) . . . . no
C55 N2 C51 C54 0.2(4) . . . . no
Si1 C1 C2 C3 -174.8(2) . . . . no
Si1 C1 C2 C7 4.3(4) . . . . no
C6 C1 C2 C3 0.8(5) . . . . no
C6 C1 C2 C7 179.8(3) . . . . no
Si1 C1 C6 C5 176.2(2) . . . . no
Si1 C1 C6 C16 -1.2(4) . . . . no
C2 C1 C6 C5 0.9(4) . . . . no
C2 C1 C6 C16 -176.5(3) . . . . no
C1 C2 C3 C4 -1.6(5) . . . . no
C7 C2 C3 C4 179.2(3) . . . . no
C1 C2 C7 C8 89.8(4) . . . . no
C1 C2 C7 C12 -90.4(4) . . . . no
C3 C2 C7 C8 -91.1(4) . . . . no
C3 C2 C7 C12 88.7(4) . . . . no
C65 O2 C64 C63 -174.4(6) . . . . no
C64 O2 C65 C66 -177.2(7) . . . . no
C2 C3 C4 C5 0.8(5) . . . . no
C3 C4 C5 C6 0.9(5) . . . . no
C4 C5 C6 C1 -1.8(5) . . . . no
C4 C5 C6 C16 175.7(3) . . . . no
C1 C6 C16 C21 79.2(4) . . . . no
C1 C6 C16 C17 -103.3(4) . . . . no
C5 C6 C16 C17 79.3(4) . . . . no
C5 C6 C16 C21 -98.2(4) . . . . no
C2 C7 C8 C9 -178.6(3) . . . . no
C12 C7 C8 C13 178.3(3) . . . . no
C2 C7 C12 C11 177.9(3) . . . . no
C2 C7 C12 C15 -1.8(5) . . . . no
C8 C7 C12 C11 -2.3(5) . . . . no
C8 C7 C12 C15 178.0(3) . . . . no
C2 C7 C8 C13 -2.0(4) . . . . no
C12 C7 C8 C9 1.6(5) . . . . no
C13 C8 C9 C10 -176.2(3) . . . . no
C7 C8 C9 C10 0.5(5) . . . . no
C8 C9 C10 C11 -1.8(5) . . . . no
C8 C9 C10 C14 177.0(3) . . . . no
C14 C10 C11 C12 -177.8(3) . . . . no
C9 C10 C11 C12 1.0(5) . . . . no
C10 C11 C12 C7 1.0(5) . . . . no
C10 C11 C12 C15 -179.3(3) . . . . no
C6 C16 C17 C18 179.8(3) . . . . no
C21 C16 C17 C22 177.6(3) . . . . no
C6 C16 C21 C20 -180.0(3) . . . . no
C6 C16 C21 C24 0.1(4) . . . . no
C17 C16 C21 C20 2.5(5) . . . . no
C17 C16 C21 C24 -177.5(3) . . . . no
C6 C16 C17 C22 0.0(5) . . . . no
C21 C16 C17 C18 -2.7(5) . . . . no
C22 C17 C18 C19 179.9(3) . . . . no
C16 C17 C18 C19 0.2(5) . . . . no
C17 C18 C19 C23 -177.2(3) . . . . no
C17 C18 C19 C20 2.5(5) . . . . no
C18 C19 C20 C21 -2.7(5) . . . . no
C23 C19 C20 C21 177.0(3) . . . . no
C19 C20 C21 C24 -179.8(3) . . . . no
C19 C20 C21 C16 0.2(5) . . . . no
C30 C25 C26 C27 -4.6(5) . . . . no
C30 C25 C26 C31 171.0(3) . . . . no
Ge1 C25 C30 C29 -179.9(2) . . . . no
Ge1 C25 C30 C40 3.3(4) . . . . no
C26 C25 C30 C29 3.5(5) . . . . no
Ge1 C25 C26 C27 178.8(2) . . . . no
Ge1 C25 C26 C31 -5.6(4) . . . . no
C26 C25 C30 C40 -173.4(3) . . . . no
C25 C26 C31 C32 109.6(4) . . . . no
C25 C26 C31 C36 -74.2(4) . . . . no
C27 C26 C31 C32 -74.7(4) . . . . no
C27 C26 C31 C36 101.5(4) . . . . no
C31 C26 C27 C28 -173.7(3) . . . . no
C25 C26 C27 C28 2.1(5) . . . . no
C26 C27 C28 C29 1.5(5) . . . . no
C27 C28 C29 C30 -2.7(5) . . . . no
C28 C29 C30 C25 0.1(5) . . . . no
C28 C29 C30 C40 177.2(3) . . . . no
C25 C30 C40 C45 79.8(4) . . . . no
C29 C30 C40 C41 77.5(4) . . . . no
C25 C30 C40 C41 -105.5(4) . . . . no
C29 C30 C40 C45 -97.2(4) . . . . no
C26 C31 C32 C37 0.9(5) . . . . no
C26 C31 C32 C33 -179.9(3) . . . . no
C26 C31 C36 C35 177.8(3) . . . . no
C26 C31 C36 C39 -3.2(5) . . . . no
C32 C31 C36 C35 -6.0(5) . . . . no
C32 C31 C36 C39 173.1(3) . . . . no
C36 C31 C32 C37 -175.3(3) . . . . no
C36 C31 C32 C33 3.9(5) . . . . no
C37 C32 C33 C34 179.5(3) . . . . no
C31 C32 C33 C34 0.3(5) . . . . no
C32 C33 C34 C38 178.4(3) . . . . no
C32 C33 C34 C35 -2.3(5) . . . . no
C38 C34 C35 C36 179.5(3) . . . . no
C33 C34 C35 C36 0.1(5) . . . . no
C34 C35 C36 C31 3.9(5) . . . . no
C34 C35 C36 C39 -175.2(3) . . . . no
C30 C40 C41 C42 178.0(3) . . . . no
C45 C40 C41 C46 168.7(3) . . . . no
C30 C40 C45 C44 -178.6(3) . . . . no
C30 C40 C45 C48 6.1(5) . . . . no
C41 C40 C45 C44 6.6(5) . . . . no
C41 C40 C45 C48 -168.6(3) . . . . no
C45 C40 C41 C42 -7.4(5) . . . . no
C30 C40 C41 C46 -5.9(5) . . . . no
C46 C41 C42 C43 -173.1(3) . . . . no
C40 C41 C42 C43 3.1(5) . . . . no
C41 C42 C43 C47 179.9(3) . . . . no
C41 C42 C43 C44 1.8(6) . . . . no
C47 C43 C44 C45 179.3(4) . . . . no
C42 C43 C44 C45 -2.6(6) . . . . no
C43 C44 C45 C40 -1.6(5) . . . . no
C43 C44 C45 C48 173.8(4) . . . . no
N1 C50 C51 N2 -0.4(3) . . . . no
C53 C50 C51 C54 -1.7(6) . . . . no
C53 C50 C51 N2 179.0(3) . . . . no
N1 C50 C51 C54 178.9(3) . . . . no
Ge1 C56 C57 C62 112.9(3) . . . . no
Ge1 C56 C57 C58 -68.8(3) . . . . no
O1 C56 C57 C58 49.6(4) . . . . no
O1 C56 C57 C62 -128.8(3) . . . . no
C56 C57 C58 C59 178.0(3) . . . . no
C58 C57 C62 C61 2.8(5) . . . . no
C62 C57 C58 C59 -3.6(5) . . . . no
C56 C57 C62 C61 -178.8(3) . . . . no
C57 C58 C59 C60 2.2(6) . . . . no
C58 C59 C60 C61 0.2(6) . . . . no
C59 C60 C61 C62 -1.1(6) . . . . no
C60 C61 C62 C57 -0.4(5) . . . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D   H   A   D - H  H...A   D...A    D - H...A  symm(A)
#
C13 H13C O1 0.9800 2.5600 3.151(4) 119.00 . yes
C39 H39B P1 0.9800 2.7400 3.691(4) 164.00 . yes
C48 H48A P1 0.9800 2.7700 3.408(4) 124.00 . yes
C55 H55C P1 0.9800 2.6400 3.588(4) 162.00 . yes

# Loop Mechanism for Extra Tables(s)

# SQUEEZE RESULTS (Version =  90522)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 148 39 ' '
2 0.088 0.701 0.563 10 1 ' '
3 0.173 0.515 0.386 8 0 ' '
4 0.235 0.529 0.755 10 0 ' '
5 0.265 0.029 0.745 10 0 ' '
6 0.327 0.015 0.114 8 0 ' '
7 0.500 0.000 0.500 148 39 ' '
8 0.412 0.201 0.937 10 1 ' '
9 0.588 0.799 0.063 10 1 ' '
10 0.673 0.985 0.886 8 0 ' '
11 0.735 0.971 0.255 10 0 ' '
12 0.765 0.471 0.245 10 0 ' '
13 0.827 0.485 0.614 8 0 ' '
14 0.911 0.299 0.437 10 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
The unit cell contains 1 disordered molecule of toluene, which were treated as a
diffuse contribution to the overall scattering without specific atom positions
by SQUEEZE/PLATON.
;

#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_4
_database_code_depnum_ccdc_archive 'CCDC 2300367'
loop_
_audit_author_name
_audit_author_address
'Franziska Hanusch'
;Technical University of Munich
Germany
;
_audit_update_record             
;
2023-10-10 deposited with the CCDC.	2024-01-09 downloaded from the CCDC.
;

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

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H63 Ge N2 P5 Si, C4 H10 O'
# 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 H73 Ge N2 O P5 Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         1081.74
_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'
Ge Ge 0.1547 1.8001 ' 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'
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                   13.130(4)
_cell_length_b                   13.510(4)
_cell_length_c                   17.559(5)
_cell_angle_alpha                91.771(12)
_cell_angle_beta                 105.725(16)
_cell_angle_gamma                107.874(9)
_cell_volume                     2831.2(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100
_cell_measurement_reflns_used    9689
_cell_measurement_theta_min      2.3642
_cell_measurement_theta_max      25.6692
_cell_special_details            
;
;

_exptl_crystal_description       fragment
_exptl_crystal_colour            'clear yellow'

_exptl_crystal_size_max          0.358
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.196
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1140
_exptl_absorpt_coefficient_mu    0.744
_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
# Example: '(North et al., 1968)'
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_T_max  0.745

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
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            122085
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.88
_diffrn_reflns_theta_max         25.71
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             10752
# number of observed reflections (> n sig(I))
_reflns_number_gt                9563
_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  'SHELXL-201n (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2003)'

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

# 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)+(0.0300P)²+3.4791P] WHERE P=(FO²+2FC²)/3'
_atom_sites_solution_primary     direct
_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         10752
_refine_ls_number_parameters     688
_refine_ls_number_restraints     85
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0765
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.577
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.058

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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge Uani 0.35462(2) 0.38999(2) 0.19495(2) 1.000 0.0142(1) d . . .
P1 P Uani 0.45074(4) 0.40365(4) 0.32396(3) 1.000 0.0172(2) d . . .
P2 P Uani 0.27211(5) 0.22061(4) 0.12102(3) 1.000 0.0190(2) d . . .
P3 P Uani 0.43888(5) 0.42142(4) 0.08898(3) 1.000 0.0209(2) d . . .
P4 P Uani 0.28901(5) 0.29548(5) 0.01174(3) 1.000 0.0222(2) d . . .
P5 P Uani 0.42775(5) 0.25330(5) 0.08386(3) 1.000 0.0226(2) d . . .
Si1 Si Uani 0.54265(4) 0.29932(4) 0.30994(3) 1.000 0.0143(2) d . . .
N1 N Uani 0.68954(14) 0.44030(13) 0.22609(10) 1.000 0.0149(5) d . . .
N2 N Uani 0.68407(14) 0.28044(13) 0.21165(10) 1.000 0.0165(5) d . . .
C1 C Uani 0.61752(17) 0.26570(15) 0.40943(12) 1.000 0.0158(6) d . . .
O1 O Uiso -0.0044(6) -0.0023(8) 0.5030(5) 0.500 0.0330(5) d DUP A -1
C2 C Uani 0.71652(17) 0.33563(16) 0.46221(12) 1.000 0.0165(6) d . . .
C3 C Uani 0.76437(18) 0.30815(17) 0.53615(13) 1.000 0.0213(6) d . . .
C4 C Uani 0.71656(18) 0.21148(18) 0.55904(13) 1.000 0.0238(7) d . . .
C5 C Uani 0.61975(18) 0.14153(17) 0.50782(13) 1.000 0.0214(6) d . . .
C6 C Uani 0.56905(17) 0.16723(16) 0.43430(12) 1.000 0.0173(6) d . . .
C7 C Uani 0.77753(16) 0.44138(15) 0.44319(12) 1.000 0.0163(5) d . . .
C8 C Uani 0.86115(16) 0.45200(16) 0.40534(12) 1.000 0.0176(6) d . . .
C9 C Uani 0.91894(17) 0.55111(17) 0.39068(12) 1.000 0.0201(6) d . . .
C10 C Uani 0.89910(17) 0.64087(16) 0.41471(13) 1.000 0.0220(6) d . . .
C11 C Uani 0.81897(18) 0.62920(17) 0.45472(13) 1.000 0.0216(6) d . . .
C12 C Uani 0.75786(17) 0.53120(16) 0.46965(12) 1.000 0.0190(6) d . . .
C13 C Uani 0.89370(18) 0.35971(17) 0.38320(13) 1.000 0.0225(6) d . . .
C14 C Uani 0.9626(2) 0.74731(18) 0.39716(16) 1.000 0.0322(8) d . . .
C15 C Uani 0.67562(19) 0.52359(18) 0.51654(13) 1.000 0.0244(6) d . . .
C16 C Uani 0.46306(17) 0.08938(15) 0.38126(12) 1.000 0.0179(6) d . . .
C17 C Uani 0.46763(19) 0.00788(16) 0.33217(13) 1.000 0.0223(6) d . . .
C18 C Uani 0.3697(2) -0.05500(17) 0.27583(14) 1.000 0.0272(7) d . . .
C19 C Uani 0.2675(2) -0.04110(18) 0.26839(14) 1.000 0.0291(7) d . . .
C20 C Uani 0.26330(19) 0.03385(18) 0.32256(14) 1.000 0.0259(7) d . . .
C21 C Uani 0.35873(18) 0.09890(16) 0.37915(12) 1.000 0.0195(6) d . . .
C22 C Uani 0.5750(2) -0.01551(18) 0.34070(15) 1.000 0.0296(7) d . . .
C23 C Uani 0.1630(2) -0.1043(2) 0.20414(17) 1.000 0.0462(9) d . . .
C24 C Uani 0.34941(18) 0.17537(18) 0.43896(13) 1.000 0.0236(7) d . . .
C25 C Uani 0.25236(17) 0.47226(16) 0.19690(11) 1.000 0.0159(6) d . . .
C26 C Uani 0.13868(17) 0.42287(16) 0.19028(12) 1.000 0.0180(6) d . . .
C27 C Uani 0.07489(18) 0.48104(17) 0.20850(13) 1.000 0.0233(6) d . . .
C28 C Uani 0.12160(19) 0.58797(18) 0.23206(14) 1.000 0.0266(7) d . . .
C29 C Uani 0.23207(19) 0.63796(17) 0.23518(14) 1.000 0.0240(6) d . . .
C30 C Uani 0.29781(17) 0.58185(16) 0.21741(12) 1.000 0.0179(6) d . . .
C31 C Uani 0.07984(16) 0.30851(16) 0.16094(12) 1.000 0.0175(6) d . . .
C32 C Uani 0.06883(17) 0.23370(16) 0.21445(12) 1.000 0.0188(6) d . . .
C33 C Uani 0.00971(17) 0.12863(16) 0.18431(13) 1.000 0.0211(6) d . . .
C34 C Uani -0.03766(18) 0.09625(17) 0.10318(13) 1.000 0.0223(7) d . . .
C35 C Uani -0.02692(17) 0.17144(17) 0.05119(13) 1.000 0.0217(6) d . . .
C36 C Uani 0.03076(17) 0.27721(17) 0.07858(12) 1.000 0.0190(6) d . . .
C37 C Uani 0.12073(19) 0.26583(18) 0.30285(13) 1.000 0.0240(6) d . . .
C38 C Uani -0.0993(2) -0.01833(18) 0.07191(16) 1.000 0.0333(8) d . . .
C39 C Uani 0.03781(19) 0.35678(18) 0.01984(13) 1.000 0.0253(7) d . . .
C40 C Uani 0.41446(17) 0.64335(15) 0.21751(12) 1.000 0.0170(6) d . . .
C41 C Uani 0.49991(17) 0.68460(15) 0.28925(12) 1.000 0.0175(6) d . . .
C42 C Uani 0.60596(18) 0.74465(16) 0.28634(13) 1.000 0.0199(6) d . . .
C43 C Uani 0.62897(18) 0.76720(16) 0.21522(14) 1.000 0.0226(6) d . . .
C44 C Uani 0.54254(19) 0.72811(16) 0.14475(13) 1.000 0.0231(6) d . . .
C45 C Uani 0.43562(18) 0.66710(16) 0.14442(13) 1.000 0.0207(6) d . . .
C46 C Uani 0.47881(19) 0.66830(17) 0.36880(13) 1.000 0.0230(7) d . . .
C47 C Uani 0.7437(2) 0.8332(2) 0.21331(16) 1.000 0.0345(8) d . . .
C48 C Uani 0.3430(2) 0.63192(19) 0.06706(13) 1.000 0.0286(7) d . . .
C49 C Uani 0.64972(16) 0.34614(15) 0.25055(11) 1.000 0.0152(5) d . . .
C50 C Uani 0.74757(16) 0.43359(16) 0.17208(12) 1.000 0.0169(5) d . . .
C51 C Uani 0.74425(16) 0.33252(16) 0.16290(12) 1.000 0.0171(6) d . . .
C52 C Uani 0.67449(18) 0.53835(15) 0.25034(12) 1.000 0.0187(6) d . . .
C53 C Uani 0.79830(19) 0.52590(18) 0.13431(13) 1.000 0.0248(7) d . . .
C54 C Uani 0.79011(18) 0.27782(18) 0.11240(13) 1.000 0.0230(7) d . . .
C55 C Uani 0.6613(2) 0.16873(16) 0.21852(14) 1.000 0.0254(7) d . . .
O2 O Uani 0.4857(6) -0.0180(3) -0.0082(4) 0.500 0.0725(11) d DUP B -1
C56 C Uani -0.1151(5) 0.0572(6) 0.4008(4) 0.500 0.0377(11) d DUP A -1
C57 C Uani -0.0011(4) 0.0522(4) 0.4328(3) 0.500 0.0321(6) d DUP A -1
C58 C Uani 0.1094(4) -0.0048(4) 0.5413(3) 0.500 0.0302(6) d DUP A -1
C59 C Uani 0.0946(6) -0.0705(6) 0.6128(4) 0.500 0.0370(11) d DUP A -1
C60 C Uani 0.3544(8) -0.0429(7) 0.0614(6) 0.500 0.0677(17) d DUP B -1
C61 C Uani 0.4556(6) -0.0671(5) 0.0591(4) 0.500 0.0725(14) d DUP B -1
C62 C Uani 0.6076(5) 0.0055(5) 0.0080(4) 0.500 0.0717(14) d DUP B -1
C63 C Uani 0.6325(8) 0.0631(6) -0.0652(5) 0.500 0.0669(16) d DUP B -1
H1 H Uiso 0.481(2) 0.2055(18) 0.2623(14) 1.000 0.023(6) d . . .
H3 H Uiso 0.83080 0.35643 0.57140 1.000 0.0260 c RU . .
H4 H Uiso 0.75010 0.19361 0.60943 1.000 0.0290 c RU . .
H5 H Uiso 0.58736 0.07496 0.52303 1.000 0.0260 c RU . .
H9 H Uiso 0.97364 0.55770 0.36341 1.000 0.0240 c RU . .
H11 H Uiso 0.80536 0.68976 0.47245 1.000 0.0260 c RU . .
H13A H Uiso 0.83078 0.29492 0.37669 1.000 0.0340 c RU . .
H13B H Uiso 0.95856 0.35650 0.42549 1.000 0.0340 c RU . .
H13C H Uiso 0.91291 0.36775 0.33305 1.000 0.0340 c RU . .
H14A H Uiso 0.95513 0.74483 0.34001 1.000 0.0480 c RU . .
H14B H Uiso 1.04188 0.76636 0.42747 1.000 0.0480 c RU . .
H14C H Uiso 0.93182 0.79968 0.41264 1.000 0.0480 c RU . .
H15A H Uiso 0.66677 0.59225 0.52449 1.000 0.0370 c RU . .
H15B H Uiso 0.70357 0.50128 0.56846 1.000 0.0370 c RU . .
H15C H Uiso 0.60306 0.47230 0.48713 1.000 0.0370 c RU . .
H18 H Uiso 0.37326 -0.10888 0.24157 1.000 0.0330 c RU . .
H20 H Uiso 0.19283 0.04071 0.32073 1.000 0.0310 c RU . .
H22A H Uiso 0.57463 -0.04461 0.28877 1.000 0.0440 c RU . .
H22B H Uiso 0.58138 -0.06641 0.37878 1.000 0.0440 c RU . .
H22C H Uiso 0.63875 0.04928 0.36010 1.000 0.0440 c RU . .
H23A H Uiso 0.14202 -0.05941 0.16418 1.000 0.0690 c RU . .
H23B H Uiso 0.10199 -0.13233 0.22775 1.000 0.0690 c RU . .
H23C H Uiso 0.17696 -0.16239 0.17865 1.000 0.0690 c RU . .
H24A H Uiso 0.38812 0.24707 0.43105 1.000 0.0350 c RU . .
H24B H Uiso 0.38378 0.16256 0.49302 1.000 0.0350 c RU . .
H24C H Uiso 0.27026 0.16625 0.43176 1.000 0.0350 c RU . .
H27 H Uiso -0.00155 0.44671 0.20465 1.000 0.0280 c RU . .
H28 H Uiso 0.07837 0.62660 0.24591 1.000 0.0320 c RU . .
H29 H Uiso 0.26370 0.71169 0.24965 1.000 0.0290 c RU . .
H33 H Uiso 0.00174 0.07791 0.22047 1.000 0.0250 c RU . .
H35 H Uiso -0.05972 0.15030 -0.00451 1.000 0.0260 c RU . .
H37A H Uiso 0.20245 0.29263 0.31508 1.000 0.0360 c RU . .
H37B H Uiso 0.09921 0.20503 0.33116 1.000 0.0360 c RU . .
H37C H Uiso 0.09431 0.32074 0.31987 1.000 0.0360 c RU . .
H38A H Uiso -0.17821 -0.03516 0.06975 1.000 0.0500 c RU . .
H38B H Uiso -0.06566 -0.06173 0.10746 1.000 0.0500 c RU . .
H38C H Uiso -0.09391 -0.03230 0.01829 1.000 0.0500 c RU . .
H39A H Uiso 0.00213 0.32055 -0.03460 1.000 0.0380 c RU . .
H39B H Uiso 0.11658 0.39606 0.02621 1.000 0.0380 c RU . .
H39C H Uiso -0.00070 0.40529 0.02984 1.000 0.0380 c RU . .
H42 H Uiso 0.66446 0.77099 0.33492 1.000 0.0240 c RU . .
H44 H Uiso 0.55681 0.74344 0.09545 1.000 0.0280 c RU . .
H46A H Uiso 0.45387 0.72447 0.38554 1.000 0.0340 c RU . .
H46B H Uiso 0.54809 0.66934 0.40844 1.000 0.0340 c RU . .
H46C H Uiso 0.42074 0.60049 0.36418 1.000 0.0340 c RU . .
H47A H Uiso 0.76656 0.79835 0.17424 1.000 0.0520 c RU . .
H47B H Uiso 0.79744 0.84212 0.26621 1.000 0.0520 c RU . .
H47C H Uiso 0.74179 0.90197 0.19826 1.000 0.0520 c RU . .
H48A H Uiso 0.37436 0.64884 0.02252 1.000 0.0430 c RU . .
H48B H Uiso 0.28839 0.66793 0.06611 1.000 0.0430 c RU . .
H48C H Uiso 0.30603 0.55604 0.06210 1.000 0.0430 c RU . .
H52A H Uiso 0.62911 0.56021 0.20417 1.000 0.0280 c RU . .
H52B H Uiso 0.74781 0.59286 0.27122 1.000 0.0280 c RU . .
H52C H Uiso 0.63648 0.52756 0.29184 1.000 0.0280 c RU . .
H53A H Uiso 0.83698 0.50550 0.09915 1.000 0.0370 c RU . .
H53B H Uiso 0.85202 0.58184 0.17584 1.000 0.0370 c RU . .
H53C H Uiso 0.73926 0.55110 0.10308 1.000 0.0370 c RU . .
H54A H Uiso 0.72855 0.22217 0.07488 1.000 0.0350 c RU . .
H54B H Uiso 0.84198 0.24714 0.14642 1.000 0.0350 c RU . .
H54C H Uiso 0.82999 0.32815 0.08268 1.000 0.0350 c RU . .
H55A H Uiso 0.61256 0.12789 0.16741 1.000 0.0380 c RU . .
H55B H Uiso 0.62401 0.14994 0.25994 1.000 0.0380 c RU . .
H55C H Uiso 0.73189 0.15344 0.23282 1.000 0.0380 c RU . .
H56A H Uiso -0.11811 0.09831 0.35571 0.500 0.0570 c RUP A -1
H56B H Uiso -0.13485 0.09044 0.44253 0.500 0.0570 c RUP A -1
H56C H Uiso -0.16833 -0.01394 0.38277 0.500 0.0570 c RUP A -1
H57A H Uiso 0.01795 0.01291 0.39325 0.500 0.0390 c RUP A -1
H57B H Uiso 0.05480 0.12347 0.44765 0.500 0.0390 c RUP A -1
H58A H Uiso 0.16299 0.06682 0.56094 0.500 0.0360 c RUP A -1
H58B H Uiso 0.13599 -0.03957 0.50389 0.500 0.0360 c RUP A -1
H59A H Uiso 0.04896 -0.14335 0.59177 0.500 0.0550 c RUP A -1
H59B H Uiso 0.05727 -0.04061 0.64424 0.500 0.0550 c RUP A -1
H59C H Uiso 0.16822 -0.06817 0.64684 0.500 0.0550 c RUP A -1
H60A H Uiso 0.31498 -0.03256 0.00781 0.500 0.1020 c RUP B -1
H60B H Uiso 0.37587 0.02118 0.09801 0.500 0.1020 c RUP B -1
H60C H Uiso 0.30509 -0.10115 0.07980 0.500 0.1020 c RUP B -1
H61A H Uiso 0.51669 -0.03761 0.10933 0.500 0.0870 c RUP B -1
H61B H Uiso 0.43972 -0.14382 0.05072 0.500 0.0870 c RUP B -1
H62A H Uiso 0.62754 -0.05953 0.00992 0.500 0.0860 c RUP B -1
H62B H Uiso 0.64946 0.05166 0.05896 0.500 0.0860 c RUP B -1
H63A H Uiso 0.70684 0.06569 -0.06788 0.500 0.1000 c RUP B -1
H63B H Uiso 0.63025 0.13463 -0.05850 0.500 0.1000 c RUP B -1
H63C H Uiso 0.57583 0.02476 -0.11460 0.500 0.1000 c RUP B -1


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

# 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
Ge1 P1 2.2450(9) . . yes
Ge1 P2 2.3723(9) . . yes
Ge1 P3 2.3964(10) . . yes
Ge1 C25 1.995(2) . . yes
P1 Si1 2.1650(10) . . yes
P2 P4 2.2288(10) . . yes
P2 P5 2.2324(12) . . yes
P3 P4 2.2276(11) . . yes
P3 P5 2.2282(11) . . yes
P4 P5 2.1629(11) . . yes
Si1 C1 1.902(2) . . yes
Si1 C49 1.937(2) . . yes
Si1 H1 1.38(2) . . no
N1 C50 1.385(3) . . yes
N1 C52 1.465(3) . . yes
N1 C49 1.350(3) . . yes
N2 C49 1.354(3) . . yes
N2 C51 1.384(3) . . yes
N2 C55 1.461(3) . . yes
C1 C2 1.407(3) . . no
C1 C6 1.426(3) . . no
O1 C58 1.474(10) . . yes
O1 C57 1.459(10) . . yes
C2 C3 1.396(3) . . no
C2 C7 1.505(3) . . no
C3 C4 1.388(3) . . no
C4 C5 1.381(3) . . no
C5 C6 1.391(3) . . no
C6 C16 1.500(3) . . no
C7 C8 1.404(3) . . no
C7 C12 1.406(3) . . no
C8 C13 1.509(3) . . no
C8 C9 1.392(3) . . no
C9 C10 1.392(3) . . no
C10 C11 1.390(3) . . no
C10 C14 1.513(3) . . no
C11 C12 1.396(3) . . no
C12 C15 1.508(3) . . no
C16 C17 1.403(3) . . no
C16 C21 1.406(3) . . no
C17 C22 1.507(4) . . no
C17 C18 1.394(3) . . no
C18 C19 1.384(4) . . no
C19 C20 1.392(3) . . no
C19 C23 1.506(4) . . no
C20 C21 1.387(3) . . no
C21 C24 1.505(3) . . no
C25 C30 1.409(3) . . no
C25 C26 1.406(3) . . no
C26 C31 1.501(3) . . no
C26 C27 1.398(3) . . no
C27 C28 1.384(3) . . no
C28 C29 1.384(4) . . no
C29 C30 1.396(3) . . no
C30 C40 1.501(3) . . no
C31 C36 1.405(3) . . no
C31 C32 1.403(3) . . no
C32 C33 1.397(3) . . no
C32 C37 1.505(3) . . no
C33 C34 1.386(3) . . no
C34 C35 1.387(3) . . no
C34 C38 1.513(3) . . no
C35 C36 1.394(3) . . no
C36 C39 1.512(3) . . no
C40 C45 1.411(3) . . no
C40 C41 1.401(3) . . no
C41 C42 1.396(3) . . no
C41 C46 1.506(3) . . no
C42 C43 1.384(3) . . no
C43 C44 1.389(3) . . no
C43 C47 1.507(4) . . no
C44 C45 1.391(3) . . no
C45 C48 1.503(3) . . no
C50 C51 1.356(3) . . no
C50 C53 1.490(3) . . no
C51 C54 1.489(3) . . no
C3 H3 0.9500 . . no
C4 H4 0.9500 . . no
C5 H5 0.9500 . . no
C9 H9 0.9500 . . no
C11 H11 0.9500 . . no
C13 H13A 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C14 H14A 0.9800 . . no
C14 H14C 0.9800 . . no
C14 H14B 0.9800 . . no
C15 H15B 0.9800 . . no
C15 H15A 0.9800 . . no
C15 H15C 0.9800 . . no
C18 H18 0.9500 . . no
C20 H20 0.9500 . . no
C22 H22C 0.9800 . . no
C22 H22B 0.9800 . . no
C22 H22A 0.9800 . . no
C23 H23B 0.9800 . . no
C23 H23A 0.9800 . . no
C23 H23C 0.9800 . . no
C24 H24B 0.9800 . . no
C24 H24A 0.9800 . . no
C24 H24C 0.9800 . . no
C27 H27 0.9500 . . no
C28 H28 0.9500 . . no
C29 H29 0.9500 . . no
C33 H33 0.9500 . . no
C35 H35 0.9500 . . no
C37 H37A 0.9800 . . no
C37 H37C 0.9800 . . no
C37 H37B 0.9800 . . no
C38 H38C 0.9800 . . no
C38 H38B 0.9800 . . no
C38 H38A 0.9800 . . no
C39 H39A 0.9800 . . no
C39 H39B 0.9800 . . no
C39 H39C 0.9800 . . no
C42 H42 0.9500 . . no
C44 H44 0.9500 . . no
C46 H46B 0.9800 . . no
C46 H46C 0.9800 . . no
C46 H46A 0.9800 . . no
C47 H47C 0.9800 . . no
C47 H47A 0.9800 . . no
C47 H47B 0.9800 . . no
C48 H48C 0.9800 . . no
C48 H48B 0.9800 . . no
C48 H48A 0.9800 . . no
C52 H52B 0.9800 . . no
C52 H52A 0.9800 . . no
C52 H52C 0.9800 . . no
C53 H53B 0.9800 . . no
C53 H53A 0.9800 . . no
C53 H53C 0.9800 . . no
C54 H54B 0.9800 . . no
C54 H54C 0.9800 . . no
C54 H54A 0.9800 . . no
C55 H55C 0.9800 . . no
C55 H55A 0.9800 . . no
C55 H55B 0.9800 . . no
O2 C62 1.476(11) . . yes
O2 C61 1.461(9) . . yes
C56 C57 1.473(9) . . no
C58 C59 1.580(9) . . no
C56 H56C 0.9800 . . no
C56 H56A 0.9800 . . no
C56 H56B 0.9800 . . no
C57 H57B 0.9900 . . no
C57 H57A 0.9900 . . no
C58 H58B 0.9900 . . no
C58 H58A 0.9900 . . no
C59 H59C 0.9800 . . no
C59 H59A 0.9800 . . no
C59 H59B 0.9800 . . no
C60 C61 1.473(14) . . no
C62 C63 1.581(11) . . no
C60 H60A 0.9800 . . no
C60 H60B 0.9800 . . no
C60 H60C 0.9800 . . no
C61 H61A 0.9900 . . no
C61 H61B 0.9900 . . no
C62 H62A 0.9900 . . no
C62 H62B 0.9900 . . no
C63 H63A 0.9800 . . no
C63 H63B 0.9800 . . no
C63 H63C 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
P1 Ge1 P2 118.07(3) . . . yes
P1 Ge1 P3 124.27(3) . . . yes
P1 Ge1 C25 103.32(6) . . . yes
P2 Ge1 P3 80.98(3) . . . yes
P2 Ge1 C25 116.65(7) . . . yes
P3 Ge1 C25 113.47(6) . . . yes
Ge1 P1 Si1 97.40(3) . . . yes
Ge1 P2 P4 88.35(3) . . . yes
Ge1 P2 P5 86.79(3) . . . yes
P4 P2 P5 58.00(3) . . . yes
Ge1 P3 P4 87.77(3) . . . yes
Ge1 P3 P5 86.30(3) . . . yes
P4 P3 P5 58.08(3) . . . yes
P2 P4 P3 88.02(3) . . . yes
P2 P4 P5 61.08(3) . . . yes
P3 P4 P5 60.97(4) . . . yes
P2 P5 P3 87.92(3) . . . yes
P2 P5 P4 60.91(3) . . . yes
P3 P5 P4 60.95(3) . . . yes
P1 Si1 C1 112.22(7) . . . yes
P1 Si1 C49 115.86(7) . . . yes
C1 Si1 C49 108.33(10) . . . yes
C49 Si1 H1 96.4(11) . . . no
P1 Si1 H1 116.0(12) . . . no
C1 Si1 H1 106.6(10) . . . no
C49 N1 C50 110.89(17) . . . yes
C50 N1 C52 122.45(17) . . . yes
C49 N1 C52 126.65(18) . . . yes
C51 N2 C55 123.25(19) . . . yes
C49 N2 C51 111.17(17) . . . yes
C49 N2 C55 125.58(19) . . . yes
Si1 C1 C2 123.15(15) . . . yes
Si1 C1 C6 119.07(16) . . . yes
C2 C1 C6 117.71(19) . . . no
C57 O1 C58 107.6(6) . . . yes
C1 C2 C3 120.35(19) . . . no
C1 C2 C7 123.35(18) . . . no
C3 C2 C7 116.30(19) . . . no
C2 C3 C4 121.1(2) . . . no
C3 C4 C5 119.4(2) . . . no
C4 C5 C6 120.9(2) . . . no
C1 C6 C5 120.6(2) . . . no
C1 C6 C16 120.48(18) . . . no
C5 C6 C16 118.97(19) . . . no
C8 C7 C12 119.67(19) . . . no
C2 C7 C8 120.22(19) . . . no
C2 C7 C12 119.9(2) . . . no
C7 C8 C13 121.88(19) . . . no
C9 C8 C13 118.9(2) . . . no
C7 C8 C9 119.2(2) . . . no
C8 C9 C10 122.1(2) . . . no
C9 C10 C11 117.9(2) . . . no
C9 C10 C14 120.8(2) . . . no
C11 C10 C14 121.4(2) . . . no
C10 C11 C12 122.0(2) . . . no
C7 C12 C15 121.09(19) . . . no
C11 C12 C15 119.8(2) . . . no
C7 C12 C11 119.1(2) . . . no
C6 C16 C21 120.23(19) . . . no
C17 C16 C21 119.6(2) . . . no
C6 C16 C17 120.2(2) . . . no
C16 C17 C18 119.1(2) . . . no
C18 C17 C22 119.2(2) . . . no
C16 C17 C22 121.6(2) . . . no
C17 C18 C19 121.8(2) . . . no
C18 C19 C23 121.9(2) . . . no
C20 C19 C23 120.2(2) . . . no
C18 C19 C20 118.0(2) . . . no
C19 C20 C21 122.1(2) . . . no
C16 C21 C20 118.9(2) . . . no
C16 C21 C24 120.90(19) . . . no
C20 C21 C24 120.2(2) . . . no
Ge1 C25 C30 119.28(17) . . . yes
C26 C25 C30 118.4(2) . . . no
Ge1 C25 C26 121.59(15) . . . yes
C27 C26 C31 117.4(2) . . . no
C25 C26 C27 120.2(2) . . . no
C25 C26 C31 122.4(2) . . . no
C26 C27 C28 120.9(2) . . . no
C27 C28 C29 119.2(2) . . . no
C28 C29 C30 121.1(2) . . . no
C25 C30 C29 120.0(2) . . . no
C25 C30 C40 122.5(2) . . . no
C29 C30 C40 117.41(19) . . . no
C26 C31 C32 121.07(18) . . . no
C26 C31 C36 118.98(18) . . . no
C32 C31 C36 119.89(19) . . . no
C31 C32 C37 120.61(19) . . . no
C33 C32 C37 120.48(19) . . . no
C31 C32 C33 118.91(19) . . . no
C32 C33 C34 121.9(2) . . . no
C33 C34 C38 120.9(2) . . . no
C35 C34 C38 120.7(2) . . . no
C33 C34 C35 118.4(2) . . . no
C34 C35 C36 121.7(2) . . . no
C31 C36 C39 120.94(19) . . . no
C35 C36 C39 119.84(19) . . . no
C31 C36 C35 119.21(19) . . . no
C30 C40 C41 120.89(19) . . . no
C30 C40 C45 119.21(19) . . . no
C41 C40 C45 119.7(2) . . . no
C40 C41 C42 118.80(19) . . . no
C42 C41 C46 119.63(19) . . . no
C40 C41 C46 121.5(2) . . . no
C41 C42 C43 122.4(2) . . . no
C42 C43 C44 118.1(2) . . . no
C42 C43 C47 121.6(2) . . . no
C44 C43 C47 120.3(2) . . . no
C43 C44 C45 121.8(2) . . . no
C40 C45 C48 120.8(2) . . . no
C44 C45 C48 119.9(2) . . . no
C40 C45 C44 119.2(2) . . . no
Si1 C49 N1 130.47(16) . . . yes
Si1 C49 N2 123.63(15) . . . yes
N1 C49 N2 104.87(18) . . . yes
N1 C50 C51 106.82(18) . . . yes
N1 C50 C53 122.00(19) . . . yes
C51 C50 C53 131.2(2) . . . no
N2 C51 C54 122.05(19) . . . yes
C50 C51 C54 131.7(2) . . . no
N2 C51 C50 106.25(19) . . . yes
C4 C3 H3 119.00 . . . no
C2 C3 H3 119.00 . . . no
C5 C4 H4 120.00 . . . no
C3 C4 H4 120.00 . . . no
C4 C5 H5 120.00 . . . no
C6 C5 H5 120.00 . . . no
C8 C9 H9 119.00 . . . no
C10 C9 H9 119.00 . . . no
C12 C11 H11 119.00 . . . no
C10 C11 H11 119.00 . . . no
C8 C13 H13A 109.00 . . . no
C8 C13 H13B 109.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 109.00 . . . no
C8 C13 H13C 109.00 . . . no
H13B C13 H13C 109.00 . . . no
C10 C14 H14B 109.00 . . . no
C10 C14 H14C 109.00 . . . no
H14A C14 H14B 110.00 . . . no
H14A C14 H14C 109.00 . . . no
H14B C14 H14C 109.00 . . . no
C10 C14 H14A 109.00 . . . no
C12 C15 H15A 109.00 . . . no
C12 C15 H15C 109.00 . . . no
H15A C15 H15B 109.00 . . . no
H15A C15 H15C 109.00 . . . no
H15B C15 H15C 109.00 . . . no
C12 C15 H15B 109.00 . . . no
C17 C18 H18 119.00 . . . no
C19 C18 H18 119.00 . . . no
C21 C20 H20 119.00 . . . no
C19 C20 H20 119.00 . . . no
C17 C22 H22B 109.00 . . . no
C17 C22 H22C 109.00 . . . no
H22A C22 H22B 109.00 . . . no
H22A C22 H22C 109.00 . . . no
H22B C22 H22C 109.00 . . . no
C17 C22 H22A 109.00 . . . no
C19 C23 H23A 109.00 . . . no
C19 C23 H23C 109.00 . . . no
H23A C23 H23B 109.00 . . . no
H23A C23 H23C 109.00 . . . no
H23B C23 H23C 109.00 . . . no
C19 C23 H23B 109.00 . . . no
C21 C24 H24A 109.00 . . . no
C21 C24 H24B 109.00 . . . no
H24A C24 H24B 109.00 . . . no
H24A C24 H24C 109.00 . . . no
H24B C24 H24C 109.00 . . . no
C21 C24 H24C 109.00 . . . no
C26 C27 H27 120.00 . . . no
C28 C27 H27 120.00 . . . no
C27 C28 H28 120.00 . . . no
C29 C28 H28 120.00 . . . no
C30 C29 H29 119.00 . . . no
C28 C29 H29 119.00 . . . no
C32 C33 H33 119.00 . . . no
C34 C33 H33 119.00 . . . no
C36 C35 H35 119.00 . . . no
C34 C35 H35 119.00 . . . no
C32 C37 H37A 109.00 . . . no
C32 C37 H37C 109.00 . . . no
H37A C37 H37B 109.00 . . . no
H37A C37 H37C 109.00 . . . no
H37B C37 H37C 109.00 . . . no
C32 C37 H37B 109.00 . . . no
C34 C38 H38A 109.00 . . . no
C34 C38 H38B 109.00 . . . no
H38A C38 H38B 109.00 . . . no
H38A C38 H38C 109.00 . . . no
C34 C38 H38C 109.00 . . . no
H38B C38 H38C 109.00 . . . no
C36 C39 H39B 109.00 . . . no
C36 C39 H39C 109.00 . . . no
C36 C39 H39A 109.00 . . . no
H39A C39 H39C 109.00 . . . no
H39B C39 H39C 109.00 . . . no
H39A C39 H39B 109.00 . . . no
C43 C42 H42 119.00 . . . no
C41 C42 H42 119.00 . . . no
C45 C44 H44 119.00 . . . no
C43 C44 H44 119.00 . . . no
C41 C46 H46A 109.00 . . . no
C41 C46 H46C 109.00 . . . no
H46A C46 H46B 109.00 . . . no
C41 C46 H46B 109.00 . . . no
H46B C46 H46C 109.00 . . . no
H46A C46 H46C 109.00 . . . no
C43 C47 H47A 109.00 . . . no
C43 C47 H47B 109.00 . . . no
H47A C47 H47B 109.00 . . . no
H47A C47 H47C 109.00 . . . no
C43 C47 H47C 110.00 . . . no
H47B C47 H47C 109.00 . . . no
C45 C48 H48B 109.00 . . . no
C45 C48 H48C 109.00 . . . no
H48A C48 H48B 109.00 . . . no
H48A C48 H48C 109.00 . . . no
H48B C48 H48C 110.00 . . . no
C45 C48 H48A 109.00 . . . no
N1 C52 H52A 109.00 . . . no
N1 C52 H52B 109.00 . . . no
H52A C52 H52B 109.00 . . . no
H52A C52 H52C 109.00 . . . no
H52B C52 H52C 109.00 . . . no
N1 C52 H52C 109.00 . . . no
C50 C53 H53B 109.00 . . . no
C50 C53 H53C 109.00 . . . no
C50 C53 H53A 109.00 . . . no
H53A C53 H53C 109.00 . . . no
H53B C53 H53C 109.00 . . . no
H53A C53 H53B 109.00 . . . no
C51 C54 H54A 109.00 . . . no
C51 C54 H54B 109.00 . . . no
H54A C54 H54B 109.00 . . . no
H54A C54 H54C 109.00 . . . no
C51 C54 H54C 109.00 . . . no
H54B C54 H54C 109.00 . . . no
N2 C55 H55B 109.00 . . . no
N2 C55 H55C 110.00 . . . no
N2 C55 H55A 109.00 . . . no
H55A C55 H55C 110.00 . . . no
H55B C55 H55C 109.00 . . . no
H55A C55 H55B 109.00 . . . no
C61 O2 C62 107.0(6) . . . yes
O1 C57 C56 104.5(6) . . . yes
O1 C58 C59 103.3(6) . . . yes
C57 C56 H56B 110.00 . . . no
C57 C56 H56C 109.00 . . . no
H56A C56 H56B 109.00 . . . no
H56A C56 H56C 109.00 . . . no
H56B C56 H56C 109.00 . . . no
C57 C56 H56A 109.00 . . . no
O1 C57 H57A 111.00 . . . no
C56 C57 H57A 111.00 . . . no
C56 C57 H57B 111.00 . . . no
H57A C57 H57B 109.00 . . . no
O1 C57 H57B 111.00 . . . no
O1 C58 H58A 111.00 . . . no
C59 C58 H58A 111.00 . . . no
C59 C58 H58B 111.00 . . . no
O1 C58 H58B 111.00 . . . no
H58A C58 H58B 109.00 . . . no
C58 C59 H59B 109.00 . . . no
C58 C59 H59C 110.00 . . . no
C58 C59 H59A 110.00 . . . no
H59A C59 H59C 110.00 . . . no
H59B C59 H59C 109.00 . . . no
H59A C59 H59B 109.00 . . . no
O2 C61 C60 104.7(7) . . . yes
O2 C62 C63 103.1(6) . . . yes
C61 C60 H60A 109.00 . . . no
C61 C60 H60B 109.00 . . . no
C61 C60 H60C 109.00 . . . no
H60A C60 H60B 109.00 . . . no
H60A C60 H60C 109.00 . . . no
H60B C60 H60C 110.00 . . . no
O2 C61 H61A 111.00 . . . no
O2 C61 H61B 111.00 . . . no
C60 C61 H61A 111.00 . . . no
C60 C61 H61B 111.00 . . . no
H61A C61 H61B 109.00 . . . no
O2 C62 H62A 111.00 . . . no
O2 C62 H62B 111.00 . . . no
C63 C62 H62A 111.00 . . . no
C63 C62 H62B 111.00 . . . no
H62A C62 H62B 109.00 . . . no
C62 C63 H63A 109.00 . . . no
C62 C63 H63B 109.00 . . . no
C62 C63 H63C 109.00 . . . no
H63A C63 H63B 109.00 . . . no
H63A C63 H63C 109.00 . . . no
H63B C63 H63C 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
P2 Ge1 P1 Si1 44.49(4) . . . . no
P3 Ge1 P1 Si1 -54.04(4) . . . . no
C25 Ge1 P1 Si1 174.92(7) . . . . no
P1 Ge1 P2 P4 -151.87(3) . . . . no
P1 Ge1 P2 P5 -93.83(3) . . . . no
P3 Ge1 P2 P4 -27.72(3) . . . . no
P3 Ge1 P2 P5 30.33(3) . . . . no
C25 Ge1 P2 P4 84.09(7) . . . . no
C25 Ge1 P2 P5 142.13(7) . . . . no
P1 Ge1 P3 P4 145.66(3) . . . . no
P1 Ge1 P3 P5 87.51(3) . . . . no
P2 Ge1 P3 P4 27.74(3) . . . . no
P2 Ge1 P3 P5 -30.41(3) . . . . no
C25 Ge1 P3 P4 -87.48(7) . . . . no
C25 Ge1 P3 P5 -145.63(7) . . . . no
P1 Ge1 C25 C26 -101.97(15) . . . . no
P1 Ge1 C25 C30 68.22(16) . . . . no
P2 Ge1 C25 C26 29.31(18) . . . . no
P2 Ge1 C25 C30 -160.49(13) . . . . no
P3 Ge1 C25 C26 120.83(15) . . . . no
P3 Ge1 C25 C30 -68.97(16) . . . . no
Ge1 P1 Si1 C1 -168.98(8) . . . . no
Ge1 P1 Si1 C49 65.89(7) . . . . no
Ge1 P2 P4 P3 29.63(3) . . . . no
Ge1 P2 P4 P5 87.25(3) . . . . no
P5 P2 P4 P3 -57.62(3) . . . . no
Ge1 P2 P5 P3 -32.46(3) . . . . no
Ge1 P2 P5 P4 -90.06(3) . . . . no
P4 P2 P5 P3 57.60(3) . . . . no
Ge1 P3 P4 P2 -29.31(3) . . . . no
Ge1 P3 P4 P5 -87.03(3) . . . . no
P5 P3 P4 P2 57.71(3) . . . . no
Ge1 P3 P5 P2 32.11(3) . . . . no
Ge1 P3 P5 P4 89.68(3) . . . . no
P4 P3 P5 P2 -57.57(3) . . . . no
P2 P4 P5 P3 -105.16(3) . . . . no
P3 P4 P5 P2 105.16(3) . . . . no
P1 Si1 C1 C2 -75.8(2) . . . . no
P1 Si1 C1 C6 100.93(17) . . . . no
C49 Si1 C1 C2 53.3(2) . . . . no
C49 Si1 C1 C6 -129.89(18) . . . . no
P1 Si1 C49 N1 11.2(2) . . . . no
P1 Si1 C49 N2 -155.36(15) . . . . no
C1 Si1 C49 N1 -115.86(19) . . . . no
C1 Si1 C49 N2 77.54(18) . . . . no
C50 N1 C49 Si1 -168.10(16) . . . . no
C50 N1 C49 N2 0.4(2) . . . . no
C52 N1 C49 Si1 11.0(3) . . . . no
C52 N1 C49 N2 179.46(19) . . . . no
C49 N1 C50 C51 -0.3(2) . . . . no
C49 N1 C50 C53 178.7(2) . . . . no
C52 N1 C50 C51 -179.40(19) . . . . no
C52 N1 C50 C53 -0.4(3) . . . . no
C51 N2 C49 Si1 169.14(15) . . . . no
C51 N2 C49 N1 -0.4(2) . . . . no
C55 N2 C49 Si1 -10.5(3) . . . . no
C55 N2 C49 N1 -180.0(2) . . . . no
C49 N2 C51 C50 0.2(2) . . . . no
C49 N2 C51 C54 -179.0(2) . . . . no
C55 N2 C51 C50 179.8(2) . . . . no
C55 N2 C51 C54 0.6(3) . . . . no
Si1 C1 C2 C3 176.79(18) . . . . no
Si1 C1 C2 C7 -4.1(3) . . . . no
C6 C1 C2 C3 0.0(3) . . . . no
C6 C1 C2 C7 179.0(2) . . . . no
Si1 C1 C6 C5 -177.96(18) . . . . no
Si1 C1 C6 C16 2.6(3) . . . . no
C2 C1 C6 C5 -1.0(3) . . . . no
C2 C1 C6 C16 179.5(2) . . . . no
C58 O1 C57 C56 -176.7(6) . . . . no
C57 O1 C58 C59 -176.9(6) . . . . no
C1 C2 C7 C8 -89.9(3) . . . . no
C1 C2 C3 C4 0.7(4) . . . . no
C7 C2 C3 C4 -178.5(2) . . . . no
C3 C2 C7 C12 -85.2(3) . . . . no
C1 C2 C7 C12 95.7(3) . . . . no
C3 C2 C7 C8 89.2(3) . . . . no
C2 C3 C4 C5 -0.2(4) . . . . no
C3 C4 C5 C6 -0.8(4) . . . . no
C4 C5 C6 C16 -179.1(2) . . . . no
C4 C5 C6 C1 1.4(4) . . . . no
C5 C6 C16 C17 -82.8(3) . . . . no
C5 C6 C16 C21 98.6(3) . . . . no
C1 C6 C16 C21 -82.0(3) . . . . no
C1 C6 C16 C17 96.7(3) . . . . no
C2 C7 C8 C13 -0.6(3) . . . . no
C2 C7 C8 C9 -177.94(19) . . . . no
C2 C7 C12 C11 177.0(2) . . . . no
C12 C7 C8 C9 -3.6(3) . . . . no
C12 C7 C8 C13 173.8(2) . . . . no
C8 C7 C12 C15 -174.8(2) . . . . no
C2 C7 C12 C15 -0.5(3) . . . . no
C8 C7 C12 C11 2.7(3) . . . . no
C7 C8 C9 C10 2.2(3) . . . . no
C13 C8 C9 C10 -175.3(2) . . . . no
C8 C9 C10 C14 -179.4(2) . . . . no
C8 C9 C10 C11 0.2(3) . . . . no
C14 C10 C11 C12 178.5(2) . . . . no
C9 C10 C11 C12 -1.2(3) . . . . no
C10 C11 C12 C15 177.3(2) . . . . no
C10 C11 C12 C7 -0.3(3) . . . . no
C6 C16 C17 C18 -171.5(2) . . . . no
C21 C16 C17 C22 -170.9(2) . . . . no
C6 C16 C17 C22 10.5(3) . . . . no
C21 C16 C17 C18 7.1(3) . . . . no
C17 C16 C21 C20 -6.6(3) . . . . no
C17 C16 C21 C24 171.21(19) . . . . no
C6 C16 C21 C20 172.10(19) . . . . no
C6 C16 C21 C24 -10.2(3) . . . . no
C16 C17 C18 C19 -1.8(3) . . . . no
C22 C17 C18 C19 176.3(2) . . . . no
C17 C18 C19 C20 -4.0(3) . . . . no
C17 C18 C19 C23 176.0(2) . . . . no
C18 C19 C20 C21 4.6(3) . . . . no
C23 C19 C20 C21 -175.4(2) . . . . no
C19 C20 C21 C16 0.6(3) . . . . no
C19 C20 C21 C24 -177.2(2) . . . . no
Ge1 C25 C26 C31 -15.9(3) . . . . no
Ge1 C25 C26 C27 166.45(16) . . . . no
Ge1 C25 C30 C29 -166.76(16) . . . . no
C30 C25 C26 C27 -3.8(3) . . . . no
C30 C25 C26 C31 173.79(18) . . . . no
C26 C25 C30 C40 -173.34(18) . . . . no
Ge1 C25 C30 C40 16.2(3) . . . . no
C26 C25 C30 C29 3.8(3) . . . . no
C25 C26 C27 C28 1.0(3) . . . . no
C25 C26 C31 C36 -87.5(3) . . . . no
C31 C26 C27 C28 -176.7(2) . . . . no
C25 C26 C31 C32 95.4(3) . . . . no
C27 C26 C31 C36 90.1(3) . . . . no
C27 C26 C31 C32 -86.9(3) . . . . no
C26 C27 C28 C29 2.0(3) . . . . no
C27 C28 C29 C30 -2.0(3) . . . . no
C28 C29 C30 C25 -0.9(3) . . . . no
C28 C29 C30 C40 176.4(2) . . . . no
C25 C30 C40 C45 78.5(3) . . . . no
C25 C30 C40 C41 -106.9(2) . . . . no
C29 C30 C40 C45 -98.7(2) . . . . no
C29 C30 C40 C41 76.0(3) . . . . no
C26 C31 C32 C37 -2.9(3) . . . . no
C26 C31 C32 C33 177.6(2) . . . . no
C26 C31 C36 C35 -178.1(2) . . . . no
C36 C31 C32 C33 0.6(3) . . . . no
C36 C31 C32 C37 -179.9(2) . . . . no
C32 C31 C36 C39 177.8(2) . . . . no
C32 C31 C36 C35 -1.0(3) . . . . no
C26 C31 C36 C39 0.7(3) . . . . no
C37 C32 C33 C34 -179.0(2) . . . . no
C31 C32 C33 C34 0.4(4) . . . . no
C32 C33 C34 C35 -1.1(4) . . . . no
C32 C33 C34 C38 178.8(2) . . . . no
C38 C34 C35 C36 -179.1(2) . . . . no
C33 C34 C35 C36 0.7(4) . . . . no
C34 C35 C36 C39 -178.4(2) . . . . no
C34 C35 C36 C31 0.3(4) . . . . no
C30 C40 C41 C46 0.6(3) . . . . no
C30 C40 C41 C42 -177.6(2) . . . . no
C30 C40 C45 C44 177.1(2) . . . . no
C45 C40 C41 C42 -2.9(3) . . . . no
C45 C40 C41 C46 175.2(2) . . . . no
C41 C40 C45 C48 -174.5(2) . . . . no
C41 C40 C45 C44 2.4(3) . . . . no
C30 C40 C45 C48 0.2(3) . . . . no
C46 C41 C42 C43 -176.4(2) . . . . no
C40 C41 C42 C43 1.7(3) . . . . no
C41 C42 C43 C44 0.0(3) . . . . no
C41 C42 C43 C47 179.3(2) . . . . no
C42 C43 C44 C45 -0.6(3) . . . . no
C47 C43 C44 C45 -179.9(2) . . . . no
C43 C44 C45 C48 176.3(2) . . . . no
C43 C44 C45 C40 -0.6(3) . . . . no
N1 C50 C51 N2 0.1(2) . . . . no
C53 C50 C51 C54 0.3(4) . . . . no
N1 C50 C51 C54 179.1(2) . . . . no
C53 C50 C51 N2 -178.8(2) . . . . no
C62 O2 C61 C60 153.5(6) . . . . no
C61 O2 C62 C63 -177.2(5) . . . . 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)
#
C48 H48C P3 0.9800 2.8500 3.439(3) 119.00 . yes
C52 H52A P3 0.9800 2.8300 3.474(2) 124.00 . yes
C52 H52C P1 0.9800 2.7100 3.541(3) 142.00 . yes
C62 H62A P5 0.9900 2.8300 3.646(7) 140.00 2_655 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
#;
# ?
#;

