# Supplementary Information (SI) 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_23a
_database_code_depnum_ccdc_archive 'CCDC 2363314'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2024-06-17 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     PC4(CH3)2(Si(CH3)3)2(C9H18N)
_chemical_formula_sum            'C21 H42 N P Si2'
_chemical_formula_weight         395.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.7167(3)
_cell_length_b                   30.5644(8)
_cell_length_c                   12.3609(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.0130(13)
_cell_angle_gamma                90
_cell_volume                     4804.4(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9747
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      34.99

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_F_000             1744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.219
_shelx_estimated_absorpt_T_min   0.937
_shelx_estimated_absorpt_T_max   0.957
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9623
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            125982
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.601
_diffrn_reflns_theta_max         34.971
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             20288
_reflns_number_gt                17938
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+3.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         20288
_refine_ls_number_parameters     556
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1277
_refine_ls_wR_factor_gt          0.1227
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P -0.10395(3) 0.12817(2) 0.39561(3) 0.01209(7) Uani 1 1 d . . . . .
Si1 Si -0.20299(4) 0.11026(2) 0.63936(4) 0.01804(9) Uani 1 1 d . . . . .
Si2 Si 0.00408(4) 0.08485(2) 0.17651(4) 0.01665(9) Uani 1 1 d . . . . .
N1A N -0.0183(2) 0.17031(8) 0.4100(3) 0.0139(4) Uani 0.75 1 d . . P A 1
N1B N -0.0226(10) 0.1684(4) 0.4371(8) 0.025(3) Uiso 0.25 1 d . . P A 2
C1 C -0.13412(14) 0.09448(6) 0.51134(13) 0.0145(3) Uani 1 1 d . . . . .
C2 C -0.12838(13) 0.05184(5) 0.47583(13) 0.0135(3) Uani 1 1 d . . . . .
C3 C -0.08398(12) 0.04586(5) 0.36763(13) 0.0126(3) Uani 1 1 d . . . . .
C4 C -0.05315(13) 0.08355(5) 0.31636(13) 0.0137(3) Uani 1 1 d . . . . .
C5 C -0.16956(16) 0.01230(6) 0.53576(15) 0.0216(3) Uani 1 1 d . . . . .
H5A H -0.229606 0.000012 0.496421 0.032 Uiso 1 1 calc R U . . .
H5B H -0.191908 0.021009 0.608511 0.032 Uiso 1 1 calc R U . . .
H5C H -0.113878 -0.009754 0.541212 0.032 Uiso 1 1 calc R U . . .
C6 C -0.08173(15) 0.00059(5) 0.31917(15) 0.0194(3) Uani 1 1 d . . . . .
H6A H -0.153657 -0.008800 0.302723 0.029 Uiso 1 1 calc R U . . .
H6B H -0.049946 -0.019826 0.370824 0.029 Uiso 1 1 calc R U . . .
H6C H -0.040106 0.000986 0.252458 0.029 Uiso 1 1 calc R U . . .
C7 C -0.2203(3) 0.17086(8) 0.6554(2) 0.0474(7) Uani 1 1 d . . . . .
H7A H -0.151449 0.184673 0.665195 0.071 Uiso 1 1 calc R U . . .
H7B H -0.264364 0.176742 0.718860 0.071 Uiso 1 1 calc R U . . .
H7C H -0.254284 0.182810 0.590686 0.071 Uiso 1 1 calc R U . . .
C8 C -0.13498(19) 0.08777(12) 0.75959(17) 0.0467(8) Uani 1 1 d . . . . .
H8A H -0.128279 0.055970 0.752132 0.070 Uiso 1 1 calc R U . . .
H8B H -0.175775 0.094560 0.824709 0.070 Uiso 1 1 calc R U . . .
H8C H -0.064880 0.100873 0.765555 0.070 Uiso 1 1 calc R U . . .
C9 C -0.34266(17) 0.09076(9) 0.63823(18) 0.0345(5) Uani 1 1 d . . . . .
H9A H -0.379306 0.103173 0.575590 0.052 Uiso 1 1 calc R U . . .
H9B H -0.377828 0.100149 0.704832 0.052 Uiso 1 1 calc R U . . .
H9C H -0.343905 0.058752 0.633662 0.052 Uiso 1 1 calc R U . . .
C10 C 0.0330(3) 0.14132(8) 0.1294(2) 0.0484(8) Uani 1 1 d . . . . .
H10A H -0.033189 0.157047 0.117376 0.073 Uiso 1 1 calc R U . . .
H10B H 0.072735 0.140046 0.061548 0.073 Uiso 1 1 calc R U . . .
H10C H 0.074538 0.156650 0.184320 0.073 Uiso 1 1 calc R U . . .
C11 C 0.13095(17) 0.05392(9) 0.17567(18) 0.0326(5) Uani 1 1 d . . . . .
H11A H 0.175374 0.064048 0.235427 0.049 Uiso 1 1 calc R U . . .
H11B H 0.167287 0.058893 0.106855 0.049 Uiso 1 1 calc R U . . .
H11C H 0.116679 0.022602 0.184293 0.049 Uiso 1 1 calc R U . . .
C12 C -0.08805(19) 0.06051(9) 0.07486(18) 0.0351(5) Uani 1 1 d . . . . .
H12A H -0.093326 0.028895 0.086836 0.053 Uiso 1 1 calc R U . . .
H12B H -0.061349 0.066053 0.001767 0.053 Uiso 1 1 calc R U . . .
H12C H -0.157697 0.073856 0.082765 0.053 Uiso 1 1 calc R U . . .
C13A C -0.0535(3) 0.21567(10) 0.3771(3) 0.0204(6) Uani 0.75 1 d . . P A 1
C13B C -0.0525(12) 0.2152(5) 0.4061(10) 0.027(3) Uiso 0.25 1 d . . P A 2
C14A C 0.0372(2) 0.23954(9) 0.3190(2) 0.0285(6) Uani 0.75 1 d . . P A 1
H14A H 0.016072 0.270107 0.303952 0.034 Uiso 0.75 1 calc R U P A 1
H14B H 0.051287 0.225003 0.248894 0.034 Uiso 0.75 1 calc R U P A 1
C14B C -0.0210(6) 0.2469(3) 0.4951(6) 0.0214(13) Uiso 0.25 1 d . . P A 2
H14C H -0.035330 0.277239 0.471262 0.026 Uiso 0.25 1 calc R U P A 2
H14D H -0.063559 0.241099 0.560590 0.026 Uiso 0.25 1 calc R U P A 2
C15A C 0.1391(2) 0.23954(10) 0.3879(3) 0.0361(7) Uani 0.75 1 d . . P A 1
H15A H 0.195951 0.254894 0.348612 0.043 Uiso 0.75 1 calc R U P A 1
H15B H 0.126581 0.255038 0.457072 0.043 Uiso 0.75 1 calc R U P A 1
C15B C 0.0938(7) 0.2422(3) 0.5218(8) 0.0310(17) Uiso 0.25 1 d . . P A 2
H15C H 0.135880 0.250293 0.457524 0.037 Uiso 0.25 1 calc R U P A 2
H15D H 0.111784 0.262806 0.580692 0.037 Uiso 0.25 1 calc R U P A 2
C16A C 0.1713(2) 0.19232(10) 0.4102(3) 0.0291(6) Uani 0.75 1 d . . P A 1
H16A H 0.235832 0.192501 0.454982 0.035 Uiso 0.75 1 calc R U P A 1
H16B H 0.188969 0.178151 0.340461 0.035 Uiso 0.75 1 calc R U P A 1
C16B C 0.1218(7) 0.1986(3) 0.5547(7) 0.0250(15) Uiso 0.25 1 d . . P A 2
H16C H 0.087906 0.191835 0.624807 0.030 Uiso 0.25 1 calc R U P A 2
H16D H 0.198936 0.196809 0.564819 0.030 Uiso 0.25 1 calc R U P A 2
C17 C 0.08663(14) 0.16421(6) 0.46835(15) 0.0192(3) Uani 1 1 d . . . . .
C18A C -0.0914(3) 0.24374(8) 0.4714(2) 0.0307(6) Uani 0.75 1 d . . P A 1
H18A H -0.148974 0.228727 0.508803 0.046 Uiso 0.75 1 calc R U P A 1
H18B H -0.116428 0.271969 0.443941 0.046 Uiso 0.75 1 calc R U P A 1
H18C H -0.033218 0.248569 0.521971 0.046 Uiso 0.75 1 calc R U P A 1
C18B C -0.1779(7) 0.2165(3) 0.4006(7) 0.0290(17) Uiso 0.25 1 d . . P A 2
H18D H -0.202236 0.198595 0.339778 0.044 Uiso 0.25 1 calc R U P A 2
H18E H -0.201402 0.246774 0.390465 0.044 Uiso 0.25 1 calc R U P A 2
H18F H -0.207161 0.204966 0.468182 0.044 Uiso 0.25 1 calc R U P A 2
C19A C -0.1439(2) 0.21369(8) 0.2940(3) 0.0308(6) Uani 0.75 1 d . . P A 1
H19A H -0.123134 0.195017 0.233143 0.046 Uiso 0.75 1 calc R U P A 1
H19B H -0.159066 0.243238 0.267466 0.046 Uiso 0.75 1 calc R U P A 1
H19C H -0.206810 0.201548 0.328468 0.046 Uiso 0.75 1 calc R U P A 1
C19B C -0.0168(8) 0.2297(3) 0.2965(7) 0.0289(16) Uiso 0.25 1 d . . P A 2
H19D H 0.059677 0.233466 0.296755 0.043 Uiso 0.25 1 calc R U P A 2
H19E H -0.050669 0.257494 0.278171 0.043 Uiso 0.25 1 calc R U P A 2
H19F H -0.036191 0.207489 0.242798 0.043 Uiso 0.25 1 calc R U P A 2
C20A C 0.0785(2) 0.17780(10) 0.5852(2) 0.0281(6) Uani 0.75 1 d . . P A 1
H20A H 0.062323 0.209113 0.589349 0.042 Uiso 0.75 1 calc R U P A 1
H20B H 0.145407 0.172048 0.621865 0.042 Uiso 0.75 1 calc R U P A 1
H20C H 0.022354 0.161093 0.620525 0.042 Uiso 0.75 1 calc R U P A 1
C20B C 0.0987(7) 0.1173(2) 0.5336(6) 0.0202(12) Uiso 0.25 1 d . . P A 2
H20D H 0.052458 0.117307 0.597001 0.030 Uiso 0.25 1 calc R U P A 2
H20E H 0.171805 0.113536 0.557037 0.030 Uiso 0.25 1 calc R U P A 2
H20F H 0.079085 0.093135 0.485477 0.030 Uiso 0.25 1 calc R U P A 2
C21A C 0.1232(2) 0.11770(9) 0.4622(2) 0.0244(5) Uani 0.75 1 d . . P A 1
H21A H 0.071740 0.098658 0.497730 0.037 Uiso 0.75 1 calc R U P A 1
H21B H 0.191345 0.114936 0.498723 0.037 Uiso 0.75 1 calc R U P A 1
H21C H 0.130603 0.109079 0.386251 0.037 Uiso 0.75 1 calc R U P A 1
C21B C 0.1699(7) 0.1611(3) 0.3806(7) 0.0252(15) Uiso 0.25 1 d . . P A 2
H21D H 0.160821 0.133703 0.340451 0.038 Uiso 0.25 1 calc R U P A 2
H21E H 0.239892 0.161615 0.413826 0.038 Uiso 0.25 1 calc R U P A 2
H21F H 0.162760 0.185917 0.331019 0.038 Uiso 0.25 1 calc R U P A 2
P2 P 0.39541(3) 0.12720(2) 0.09070(3) 0.01129(7) Uani 1 1 d . . . . .
Si3 Si 0.49874(4) 0.08441(2) 0.31372(3) 0.01405(8) Uani 1 1 d . . . . .
Si4 Si 0.30303(4) 0.10876(2) -0.15482(4) 0.01663(9) Uani 1 1 d . . . . .
N2A N 0.47712(18) 0.16862(6) 0.0571(2) 0.0091(3) Uani 0.75 1 d . . P B 1
N2B N 0.4846(10) 0.1702(4) 0.0852(9) 0.032(3) Uiso 0.25 1 d . . P B 2
C22 C 0.44712(12) 0.08339(5) 0.17164(12) 0.0123(2) Uani 1 1 d . . . . .
C23 C 0.41498(12) 0.04523(5) 0.12140(13) 0.0122(2) Uani 1 1 d . . . . .
C24 C 0.36781(13) 0.05043(5) 0.01512(12) 0.0126(3) Uani 1 1 d . . . . .
C25 C 0.36369(13) 0.09294(5) -0.02235(12) 0.0126(2) Uani 1 1 d . . . . .
C26 C 0.41913(14) 0.00015(5) 0.17087(14) 0.0177(3) Uani 1 1 d . . . . .
H26A H 0.348051 -0.008955 0.191630 0.026 Uiso 1 1 calc R U . . .
H26B H 0.464313 0.000693 0.235090 0.026 Uiso 1 1 calc R U . . .
H26C H 0.447721 -0.020582 0.118026 0.026 Uiso 1 1 calc R U . . .
C27 C 0.32286(15) 0.01076(5) -0.04125(14) 0.0185(3) Uani 1 1 d . . . . .
H27A H 0.380028 -0.009252 -0.060691 0.028 Uiso 1 1 calc R U . . .
H27B H 0.285756 0.019973 -0.106902 0.028 Uiso 1 1 calc R U . . .
H27C H 0.273633 -0.004183 0.007282 0.028 Uiso 1 1 calc R U . . .
C28 C 0.5092(2) 0.14069(7) 0.36991(17) 0.0377(6) Uani 1 1 d . . . . .
H28A H 0.559464 0.157656 0.326851 0.056 Uiso 1 1 calc R U . . .
H28B H 0.533607 0.139189 0.445035 0.056 Uiso 1 1 calc R U . . .
H28C H 0.440163 0.154871 0.367449 0.056 Uiso 1 1 calc R U . . .
C29 C 0.63148(15) 0.05846(7) 0.31870(16) 0.0239(4) Uani 1 1 d . . . . .
H29A H 0.630882 0.031457 0.275942 0.036 Uiso 1 1 calc R U . . .
H29B H 0.649489 0.051606 0.393901 0.036 Uiso 1 1 calc R U . . .
H29C H 0.683772 0.078681 0.288857 0.036 Uiso 1 1 calc R U . . .
C30 C 0.4079(2) 0.05466(8) 0.40824(17) 0.0331(5) Uani 1 1 d . . . . .
H30A H 0.336574 0.066420 0.400774 0.050 Uiso 1 1 calc R U . . .
H30B H 0.432059 0.058624 0.482897 0.050 Uiso 1 1 calc R U . . .
H30C H 0.407680 0.023425 0.390384 0.050 Uiso 1 1 calc R U . . .
C31 C 0.3397(2) 0.16539(7) -0.1946(2) 0.0387(6) Uani 1 1 d . . . . .
H31A H 0.311900 0.186103 -0.141221 0.058 Uiso 1 1 calc R U . . .
H31B H 0.309976 0.172003 -0.265890 0.058 Uiso 1 1 calc R U . . .
H31C H 0.416430 0.167924 -0.197558 0.058 Uiso 1 1 calc R U . . .
C32 C 0.35877(18) 0.07517(9) -0.26934(16) 0.0319(5) Uani 1 1 d . . . . .
H32A H 0.435622 0.077571 -0.269258 0.048 Uiso 1 1 calc R U . . .
H32B H 0.331108 0.086033 -0.338297 0.048 Uiso 1 1 calc R U . . .
H32C H 0.338544 0.044468 -0.259934 0.048 Uiso 1 1 calc R U . . .
C33 C 0.15834(16) 0.10098(11) -0.15389(19) 0.0405(6) Uani 1 1 d . . . . .
H33A H 0.141344 0.073005 -0.119316 0.061 Uiso 1 1 calc R U . . .
H33B H 0.131976 0.100942 -0.228393 0.061 Uiso 1 1 calc R U . . .
H33C H 0.125263 0.124881 -0.113459 0.061 Uiso 1 1 calc R U . . .
C34A C 0.4419(2) 0.21436(7) 0.0865(3) 0.0146(5) Uani 0.75 1 d . . P B 1
C34B C 0.4475(12) 0.2170(5) 0.1151(11) 0.034(4) Uiso 0.25 1 d . . P B 2
C35A C 0.4783(2) 0.24636(7) -0.0024(2) 0.0227(5) Uani 0.75 1 d . . P B 1
H35A H 0.438168 0.240271 -0.069363 0.027 Uiso 0.75 1 calc R U P B 1
H35B H 0.461405 0.276585 0.020607 0.027 Uiso 0.75 1 calc R U P B 1
C35B C 0.5387(8) 0.2405(4) 0.1696(9) 0.035(2) Uiso 0.25 1 d . . P B 2
H35C H 0.517360 0.271053 0.185147 0.042 Uiso 0.25 1 calc R U P B 2
H35D H 0.553727 0.226071 0.239521 0.042 Uiso 0.25 1 calc R U P B 2
C36A C 0.5954(2) 0.24353(8) -0.0274(2) 0.0260(5) Uani 0.75 1 d . . P B 1
H36A H 0.636987 0.250416 0.038143 0.031 Uiso 0.75 1 calc R U P B 1
H36B H 0.614182 0.264763 -0.084670 0.031 Uiso 0.75 1 calc R U P B 1
C36B C 0.6344(10) 0.2412(4) 0.1052(11) 0.050(3) Uiso 0.25 1 d . . P B 2
H36C H 0.690590 0.257099 0.144293 0.060 Uiso 0.25 1 calc R U P B 2
H36D H 0.621489 0.256216 0.035491 0.060 Uiso 0.25 1 calc R U P B 2
C37A C 0.6189(2) 0.19672(8) -0.06543(19) 0.0200(4) Uani 0.75 1 d . . P B 1
H37A H 0.695005 0.194069 -0.081039 0.024 Uiso 0.75 1 calc R U P B 1
H37B H 0.580185 0.191038 -0.133476 0.024 Uiso 0.75 1 calc R U P B 1
C37B C 0.6670(10) 0.1944(4) 0.0856(10) 0.042(2) Uiso 0.25 1 d . . P B 2
H37C H 0.680280 0.180808 0.157051 0.051 Uiso 0.25 1 calc R U P B 2
H37D H 0.734906 0.194954 0.046601 0.051 Uiso 0.25 1 calc R U P B 2
C38 C 0.58784(14) 0.16203(6) 0.01888(14) 0.0175(3) Uani 1 1 d . . . . .
C39A C 0.4847(3) 0.23012(8) 0.1954(2) 0.0294(6) Uani 0.75 1 d . . P B 1
H39A H 0.461595 0.210148 0.252659 0.044 Uiso 0.75 1 calc R U P B 1
H39B H 0.458128 0.259607 0.210315 0.044 Uiso 0.75 1 calc R U P B 1
H39C H 0.561686 0.230706 0.192893 0.044 Uiso 0.75 1 calc R U P B 1
C39B C 0.3560(8) 0.2150(3) 0.1933(8) 0.0318(18) Uiso 0.25 1 d . . P B 2
H39D H 0.292624 0.205609 0.154745 0.048 Uiso 0.25 1 calc R U P B 2
H39E H 0.344333 0.244046 0.224747 0.048 Uiso 0.25 1 calc R U P B 2
H39F H 0.371982 0.194092 0.251124 0.048 Uiso 0.25 1 calc R U P B 2
C40A C 0.3226(2) 0.21745(8) 0.0925(2) 0.0233(5) Uani 0.75 1 d . . P B 1
H40A H 0.291837 0.205590 0.026003 0.035 Uiso 0.75 1 calc R U P B 1
H40B H 0.301778 0.248147 0.100732 0.035 Uiso 0.75 1 calc R U P B 1
H40C H 0.297259 0.200602 0.154762 0.035 Uiso 0.75 1 calc R U P B 1
C40B C 0.4010(9) 0.2442(3) 0.0213(9) 0.037(2) Uiso 0.25 1 d . . P B 2
H40D H 0.452507 0.246116 -0.037505 0.056 Uiso 0.25 1 calc R U P B 2
H40E H 0.384021 0.273638 0.047133 0.056 Uiso 0.25 1 calc R U P B 2
H40F H 0.336934 0.229976 -0.005407 0.056 Uiso 0.25 1 calc R U P B 2
C41A C 0.66763(19) 0.16033(8) 0.1113(2) 0.0206(4) Uani 0.75 1 d . . P B 1
H41A H 0.677793 0.189805 0.140728 0.031 Uiso 0.75 1 calc R U P B 1
H41B H 0.734809 0.149143 0.084068 0.031 Uiso 0.75 1 calc R U P B 1
H41C H 0.641429 0.140949 0.168439 0.031 Uiso 0.75 1 calc R U P B 1
C41B C 0.6213(8) 0.1167(3) 0.0310(8) 0.0306(17) Uiso 0.25 1 d . . P B 2
H41D H 0.629647 0.109924 0.107992 0.046 Uiso 0.25 1 calc R U P B 2
H41E H 0.688511 0.112450 -0.006255 0.046 Uiso 0.25 1 calc R U P B 2
H41F H 0.568157 0.097325 -0.000601 0.046 Uiso 0.25 1 calc R U P B 2
C42A C 0.59735(19) 0.11749(7) -0.04217(19) 0.0175(4) Uani 0.75 1 d . . P B 1
H42A H 0.579819 0.093505 0.007255 0.026 Uiso 0.75 1 calc R U P B 1
H42B H 0.669509 0.113790 -0.068433 0.026 Uiso 0.75 1 calc R U P B 1
H42C H 0.548681 0.117216 -0.103649 0.026 Uiso 0.75 1 calc R U P B 1
C42B C 0.5730(8) 0.1769(3) -0.0962(8) 0.0334(19) Uiso 0.25 1 d . . P B 2
H42D H 0.508034 0.164223 -0.125252 0.050 Uiso 0.25 1 calc R U P B 2
H42E H 0.632860 0.167166 -0.139961 0.050 Uiso 0.25 1 calc R U P B 2
H42F H 0.568394 0.208858 -0.098316 0.050 Uiso 0.25 1 calc R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1B 1.688(13) . ?
P1 N1A 1.696(2) . ?
P1 C4 1.7992(16) . ?
P1 C1 1.8039(17) . ?
Si1 C8 1.852(2) . ?
Si1 C1 1.8719(17) . ?
Si1 C9 1.874(2) . ?
Si1 C7 1.876(2) . ?
Si2 C10 1.858(2) . ?
Si2 C11 1.870(2) . ?
Si2 C12 1.872(2) . ?
Si2 C4 1.8762(17) . ?
N1A C13A 1.513(4) . ?
N1A C17 1.528(3) . ?
N1B C17 1.447(13) . ?
N1B C13B 1.528(19) . ?
C1 C2 1.377(2) . ?
C2 C3 1.463(2) . ?
C2 C5 1.511(2) . ?
C3 C4 1.372(2) . ?
C3 C6 1.508(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13A C18A 1.526(5) . ?
C13A C19A 1.543(4) . ?
C13A C14A 1.543(5) . ?
C13B C19B 1.496(15) . ?
C13B C14B 1.519(16) . ?
C13B C18B 1.598(18) . ?
C14A C15A 1.550(4) . ?
C14A H14A 0.9900 . ?
C14A H14B 0.9900 . ?
C14B C15B 1.503(12) . ?
C14B H14C 0.9900 . ?
C14B H14D 0.9900 . ?
C15A C16A 1.525(4) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C15B C16B 1.438(12) . ?
C15B H15C 0.9900 . ?
C15B H15D 0.9900 . ?
C16A C17 1.554(3) . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C16B C17 1.563(8) . ?
C16B H16C 0.9900 . ?
C16B H16D 0.9900 . ?
C17 C21A 1.498(3) . ?
C17 C20A 1.507(3) . ?
C17 C21B 1.519(9) . ?
C17 C20B 1.653(7) . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
P2 N2A 1.690(2) . ?
P2 N2B 1.737(12) . ?
P2 C25 1.7922(16) . ?
P2 C22 1.7959(15) . ?
Si3 C28 1.860(2) . ?
Si3 C29 1.866(2) . ?
Si3 C22 1.8751(16) . ?
Si3 C30 1.878(2) . ?
Si4 C33 1.855(2) . ?
Si4 C31 1.859(2) . ?
Si4 C25 1.8734(16) . ?
Si4 C32 1.887(2) . ?
N2A C38 1.499(3) . ?
N2A C34A 1.512(3) . ?
N2B C34B 1.553(18) . ?
N2B C38 1.568(13) . ?
C22 C23 1.383(2) . ?
C23 C24 1.453(2) . ?
C23 C26 1.508(2) . ?
C24 C25 1.380(2) . ?
C24 C27 1.511(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34A C40A 1.523(4) . ?
C34A C39A 1.529(4) . ?
C34A C35A 1.542(4) . ?
C34B C39B 1.514(17) . ?
C34B C35B 1.521(18) . ?
C34B C40B 1.544(17) . ?
C35A C36A 1.524(4) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
C35B C36B 1.454(16) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36A C37A 1.535(4) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C36B C37B 1.510(17) . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
C37A C38 1.538(3) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C37B C38 1.634(12) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38 C41B 1.456(9) . ?
C38 C42B 1.505(10) . ?
C38 C41A 1.529(3) . ?
C38 C42A 1.561(3) . ?
C39A H39A 0.9800 . ?
C39A H39B 0.9800 . ?
C39A H39C 0.9800 . ?
C39B H39D 0.9800 . ?
C39B H39E 0.9800 . ?
C39B H39F 0.9800 . ?
C40A H40A 0.9800 . ?
C40A H40B 0.9800 . ?
C40A H40C 0.9800 . ?
C40B H40D 0.9800 . ?
C40B H40E 0.9800 . ?
C40B H40F 0.9800 . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?

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_3
_geom_angle_publ_flag
N1B P1 C4 119.9(4) . . ?
N1A P1 C4 113.69(12) . . ?
N1B P1 C1 107.8(3) . . ?
N1A P1 C1 119.15(13) . . ?
C4 P1 C1 94.34(8) . . ?
C8 Si1 C1 111.36(9) . . ?
C8 Si1 C9 109.30(12) . . ?
C1 Si1 C9 110.82(10) . . ?
C8 Si1 C7 109.66(15) . . ?
C1 Si1 C7 113.52(10) . . ?
C9 Si1 C7 101.74(13) . . ?
C10 Si2 C11 107.29(14) . . ?
C10 Si2 C12 106.39(14) . . ?
C11 Si2 C12 109.59(11) . . ?
C10 Si2 C4 112.66(9) . . ?
C11 Si2 C4 109.22(9) . . ?
C12 Si2 C4 111.55(9) . . ?
C13A N1A C17 119.8(2) . . ?
C13A N1A P1 118.5(2) . . ?
C17 N1A P1 121.17(17) . . ?
C17 N1B C13B 112.9(10) . . ?
C17 N1B P1 127.2(8) . . ?
C13B N1B P1 117.0(9) . . ?
C2 C1 P1 106.02(11) . . ?
C2 C1 Si1 122.55(13) . . ?
P1 C1 Si1 128.53(10) . . ?
C1 C2 C3 115.46(14) . . ?
C1 C2 C5 125.60(15) . . ?
C3 C2 C5 118.82(15) . . ?
C4 C3 C2 115.33(14) . . ?
C4 C3 C6 125.55(15) . . ?
C2 C3 C6 119.01(14) . . ?
C3 C4 P1 106.39(12) . . ?
C3 C4 Si2 123.66(12) . . ?
P1 C4 Si2 128.69(9) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1A C13A C18A 113.8(3) . . ?
N1A C13A C19A 111.3(2) . . ?
C18A C13A C19A 107.2(3) . . ?
N1A C13A C14A 109.7(3) . . ?
C18A C13A C14A 109.0(2) . . ?
C19A C13A C14A 105.4(3) . . ?
C19B C13B C14B 112.8(10) . . ?
C19B C13B N1B 115.4(11) . . ?
C14B C13B N1B 110.5(9) . . ?
C19B C13B C18B 104.9(10) . . ?
C14B C13B C18B 106.1(10) . . ?
N1B C13B C18B 106.4(11) . . ?
C13A C14A C15A 111.7(2) . . ?
C13A C14A H14A 109.3 . . ?
C15A C14A H14A 109.3 . . ?
C13A C14A H14B 109.3 . . ?
C15A C14A H14B 109.3 . . ?
H14A C14A H14B 108.0 . . ?
C15B C14B C13B 110.7(9) . . ?
C15B C14B H14C 109.5 . . ?
C13B C14B H14C 109.5 . . ?
C15B C14B H14D 109.5 . . ?
C13B C14B H14D 109.5 . . ?
H14C C14B H14D 108.1 . . ?
C16A C15A C14A 108.9(2) . . ?
C16A C15A H15A 109.9 . . ?
C14A C15A H15A 109.9 . . ?
C16A C15A H15B 109.9 . . ?
C14A C15A H15B 109.9 . . ?
H15A C15A H15B 108.3 . . ?
C16B C15B C14B 113.1(8) . . ?
C16B C15B H15C 109.0 . . ?
C14B C15B H15C 109.0 . . ?
C16B C15B H15D 109.0 . . ?
C14B C15B H15D 109.0 . . ?
H15C C15B H15D 107.8 . . ?
C15A C16A C17 114.8(2) . . ?
C15A C16A H16A 108.6 . . ?
C17 C16A H16A 108.6 . . ?
C15A C16A H16B 108.6 . . ?
C17 C16A H16B 108.6 . . ?
H16A C16A H16B 107.5 . . ?
C15B C16B C17 111.0(6) . . ?
C15B C16B H16C 109.4 . . ?
C17 C16B H16C 109.4 . . ?
C15B C16B H16D 109.4 . . ?
C17 C16B H16D 109.4 . . ?
H16C C16B H16D 108.0 . . ?
C21A C17 C20A 109.4(2) . . ?
N1B C17 C21B 119.0(5) . . ?
C21A C17 N1A 111.31(17) . . ?
C20A C17 N1A 111.0(2) . . ?
C21A C17 C16A 106.6(2) . . ?
C20A C17 C16A 109.8(2) . . ?
N1A C17 C16A 108.60(19) . . ?
N1B C17 C16B 113.4(6) . . ?
C21B C17 C16B 109.3(5) . . ?
N1B C17 C20B 107.3(5) . . ?
C21B C17 C20B 103.2(4) . . ?
C16B C17 C20B 102.9(4) . . ?
C13A C18A H18A 109.5 . . ?
C13A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C13A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C13B C18B H18D 109.5 . . ?
C13B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C13B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C13A C19A H19A 109.5 . . ?
C13A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C13A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C13B C19B H19D 109.5 . . ?
C13B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C13B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17 C20A H20A 109.5 . . ?
C17 C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C17 C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C17 C20B H20D 109.5 . . ?
C17 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C17 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C17 C21A H21A 109.5 . . ?
C17 C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C17 C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C17 C21B H21D 109.5 . . ?
C17 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C17 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
N2A P2 C25 112.61(11) . . ?
N2B P2 C25 123.9(4) . . ?
N2A P2 C22 118.06(10) . . ?
N2B P2 C22 110.3(4) . . ?
C25 P2 C22 94.65(7) . . ?
C28 Si3 C29 108.42(12) . . ?
C28 Si3 C22 112.97(8) . . ?
C29 Si3 C22 109.90(8) . . ?
C28 Si3 C30 105.04(12) . . ?
C29 Si3 C30 109.28(10) . . ?
C22 Si3 C30 111.06(9) . . ?
C33 Si4 C31 111.70(14) . . ?
C33 Si4 C25 111.69(10) . . ?
C31 Si4 C25 111.61(9) . . ?
C33 Si4 C32 107.92(11) . . ?
C31 Si4 C32 102.36(12) . . ?
C25 Si4 C32 111.13(9) . . ?
C38 N2A C34A 118.56(19) . . ?
C38 N2A P2 123.67(14) . . ?
C34A N2A P2 116.85(18) . . ?
C34B N2B C38 121.7(10) . . ?
C34B N2B P2 119.3(10) . . ?
C38 N2B P2 116.6(7) . . ?
C23 C22 P2 105.69(11) . . ?
C23 C22 Si3 122.54(11) . . ?
P2 C22 Si3 129.60(9) . . ?
C22 C23 C24 115.83(14) . . ?
C22 C23 C26 125.31(14) . . ?
C24 C23 C26 118.74(14) . . ?
C25 C24 C23 114.96(14) . . ?
C25 C24 C27 125.90(15) . . ?
C23 C24 C27 119.04(14) . . ?
C24 C25 P2 106.25(11) . . ?
C24 C25 Si4 123.50(12) . . ?
P2 C25 Si4 128.56(9) . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si3 C28 H28A 109.5 . . ?
Si3 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si3 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si3 C29 H29A 109.5 . . ?
Si3 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si3 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si3 C30 H30A 109.5 . . ?
Si3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si4 C31 H31A 109.5 . . ?
Si4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
Si4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si4 C32 H32A 109.5 . . ?
Si4 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si4 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si4 C33 H33A 109.5 . . ?
Si4 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si4 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2A C34A C40A 111.3(2) . . ?
N2A C34A C39A 113.4(2) . . ?
C40A C34A C39A 107.0(3) . . ?
N2A C34A C35A 109.1(2) . . ?
C40A C34A C35A 107.1(2) . . ?
C39A C34A C35A 108.7(2) . . ?
C39B C34B C35B 108.8(10) . . ?
C39B C34B C40B 102.0(10) . . ?
C35B C34B C40B 111.7(11) . . ?
C39B C34B N2B 110.4(11) . . ?
C35B C34B N2B 108.0(11) . . ?
C40B C34B N2B 115.7(10) . . ?
C36A C35A C34A 113.7(2) . . ?
C36A C35A H35A 108.8 . . ?
C34A C35A H35A 108.8 . . ?
C36A C35A H35B 108.8 . . ?
C34A C35A H35B 108.8 . . ?
H35A C35A H35B 107.7 . . ?
C36B C35B C34B 113.7(10) . . ?
C36B C35B H35C 108.8 . . ?
C34B C35B H35C 108.8 . . ?
C36B C35B H35D 108.8 . . ?
C34B C35B H35D 108.8 . . ?
H35C C35B H35D 107.7 . . ?
C35A C36A C37A 107.80(19) . . ?
C35A C36A H36A 110.1 . . ?
C37A C36A H36A 110.1 . . ?
C35A C36A H36B 110.1 . . ?
C37A C36A H36B 110.1 . . ?
H36A C36A H36B 108.5 . . ?
C35B C36B C37B 107.7(10) . . ?
C35B C36B H36C 110.2 . . ?
C37B C36B H36C 110.2 . . ?
C35B C36B H36D 110.2 . . ?
C37B C36B H36D 110.2 . . ?
H36C C36B H36D 108.5 . . ?
C36A C37A C38 112.61(19) . . ?
C36A C37A H37A 109.1 . . ?
C38 C37A H37A 109.1 . . ?
C36A C37A H37B 109.1 . . ?
C38 C37A H37B 109.1 . . ?
H37A C37A H37B 107.8 . . ?
C36B C37B C38 119.1(9) . . ?
C36B C37B H37C 107.6 . . ?
C38 C37B H37C 107.6 . . ?
C36B C37B H37D 107.6 . . ?
C38 C37B H37D 107.6 . . ?
H37C C37B H37D 107.0 . . ?
C41B C38 C42B 114.8(5) . . ?
N2A C38 C41A 113.10(18) . . ?
N2A C38 C37A 111.24(17) . . ?
C41A C38 C37A 111.06(17) . . ?
N2A C38 C42A 110.02(16) . . ?
C41A C38 C42A 106.27(17) . . ?
C37A C38 C42A 104.69(16) . . ?
C41B C38 N2B 110.0(6) . . ?
C42B C38 N2B 110.0(6) . . ?
C41B C38 C37B 110.1(6) . . ?
C42B C38 C37B 111.8(6) . . ?
N2B C38 C37B 98.9(6) . . ?
C34A C39A H39A 109.5 . . ?
C34A C39A H39B 109.5 . . ?
H39A C39A H39B 109.5 . . ?
C34A C39A H39C 109.5 . . ?
H39A C39A H39C 109.5 . . ?
H39B C39A H39C 109.5 . . ?
C34B C39B H39D 109.5 . . ?
C34B C39B H39E 109.5 . . ?
H39D C39B H39E 109.5 . . ?
C34B C39B H39F 109.5 . . ?
H39D C39B H39F 109.5 . . ?
H39E C39B H39F 109.5 . . ?
C34A C40A H40A 109.5 . . ?
C34A C40A H40B 109.5 . . ?
H40A C40A H40B 109.5 . . ?
C34A C40A H40C 109.5 . . ?
H40A C40A H40C 109.5 . . ?
H40B C40A H40C 109.5 . . ?
C34B C40B H40D 109.5 . . ?
C34B C40B H40E 109.5 . . ?
H40D C40B H40E 109.5 . . ?
C34B C40B H40F 109.5 . . ?
H40D C40B H40F 109.5 . . ?
H40E C40B H40F 109.5 . . ?
C38 C41A H41A 109.5 . . ?
C38 C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C38 C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C38 C41B H41D 109.5 . . ?
C38 C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C38 C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C38 C42A H42A 109.5 . . ?
C38 C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C38 C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C38 C42B H42D 109.5 . . ?
C38 C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C38 C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?

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
C4 P1 N1A C13A 125.1(3) . . . . ?
C1 P1 N1A C13A -125.0(3) . . . . ?
C4 P1 N1A C17 -62.9(3) . . . . ?
C1 P1 N1A C17 46.9(3) . . . . ?
C4 P1 N1B C17 -34.7(9) . . . . ?
C1 P1 N1B C17 71.3(8) . . . . ?
C4 P1 N1B C13B 124.4(8) . . . . ?
C1 P1 N1B C13B -129.6(8) . . . . ?
N1B P1 C1 C2 -137.1(5) . . . . ?
N1A P1 C1 C2 -134.03(15) . . . . ?
C4 P1 C1 C2 -13.78(13) . . . . ?
N1B P1 C1 Si1 62.1(5) . . . . ?
N1A P1 C1 Si1 65.16(17) . . . . ?
C4 P1 C1 Si1 -174.59(12) . . . . ?
C8 Si1 C1 C2 66.23(19) . . . . ?
C9 Si1 C1 C2 -55.66(17) . . . . ?
C7 Si1 C1 C2 -169.41(17) . . . . ?
C8 Si1 C1 P1 -135.78(16) . . . . ?
C9 Si1 C1 P1 102.33(14) . . . . ?
C7 Si1 C1 P1 -11.43(18) . . . . ?
P1 C1 C2 C3 10.05(18) . . . . ?
Si1 C1 C2 C3 172.29(12) . . . . ?
P1 C1 C2 C5 -166.01(15) . . . . ?
Si1 C1 C2 C5 -3.8(2) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C5 C2 C3 C4 176.87(16) . . . . ?
C1 C2 C3 C6 -175.76(15) . . . . ?
C5 C2 C3 C6 0.6(2) . . . . ?
C2 C3 C4 P1 -10.86(17) . . . . ?
C6 C3 C4 P1 165.16(14) . . . . ?
C2 C3 C4 Si2 -179.00(12) . . . . ?
C6 C3 C4 Si2 -3.0(2) . . . . ?
N1B P1 C4 C3 127.5(4) . . . . ?
N1A P1 C4 C3 138.64(15) . . . . ?
C1 P1 C4 C3 14.12(13) . . . . ?
N1B P1 C4 Si2 -65.1(4) . . . . ?
N1A P1 C4 Si2 -54.02(17) . . . . ?
C1 P1 C4 Si2 -178.54(12) . . . . ?
C10 Si2 C4 C3 177.95(18) . . . . ?
C11 Si2 C4 C3 -62.93(17) . . . . ?
C12 Si2 C4 C3 58.37(18) . . . . ?
C10 Si2 C4 P1 12.58(18) . . . . ?
C11 Si2 C4 P1 131.70(13) . . . . ?
C12 Si2 C4 P1 -107.00(14) . . . . ?
C17 N1A C13A C18A -74.1(4) . . . . ?
P1 N1A C13A C18A 97.9(3) . . . . ?
C17 N1A C13A C19A 164.6(3) . . . . ?
P1 N1A C13A C19A -23.3(4) . . . . ?
C17 N1A C13A C14A 48.3(4) . . . . ?
P1 N1A C13A C14A -139.6(3) . . . . ?
C17 N1B C13B C19B 76.9(12) . . . . ?
P1 N1B C13B C19B -85.2(13) . . . . ?
C17 N1B C13B C14B -52.5(12) . . . . ?
P1 N1B C13B C14B 145.5(9) . . . . ?
C17 N1B C13B C18B -167.3(8) . . . . ?
P1 N1B C13B C18B 30.7(12) . . . . ?
N1A C13A C14A C15A -53.6(4) . . . . ?
C18A C13A C14A C15A 71.7(3) . . . . ?
C19A C13A C14A C15A -173.5(2) . . . . ?
C19B C13B C14B C15B -76.3(12) . . . . ?
N1B C13B C14B C15B 54.4(12) . . . . ?
C18B C13B C14B C15B 169.4(8) . . . . ?
C13A C14A C15A C16A 59.3(4) . . . . ?
C13B C14B C15B C16B -57.7(11) . . . . ?
C14A C15A C16A C17 -57.6(3) . . . . ?
C14B C15B C16B C17 54.1(9) . . . . ?
C13B N1B C17 C21B -80.4(10) . . . . ?
P1 N1B C17 C21B 79.4(9) . . . . ?
C13B N1B C17 C16B 50.2(9) . . . . ?
P1 N1B C17 C16B -150.0(7) . . . . ?
C13B N1B C17 C20B 163.1(8) . . . . ?
P1 N1B C17 C20B -37.1(9) . . . . ?
C13A N1A C17 C21A -161.8(3) . . . . ?
P1 N1A C17 C21A 26.4(3) . . . . ?
C13A N1A C17 C20A 76.2(4) . . . . ?
P1 N1A C17 C20A -95.7(3) . . . . ?
C13A N1A C17 C16A -44.7(4) . . . . ?
P1 N1A C17 C16A 143.4(2) . . . . ?
C15A C16A C17 C21A 168.6(2) . . . . ?
C15A C16A C17 C20A -73.0(3) . . . . ?
C15A C16A C17 N1A 48.6(3) . . . . ?
C15B C16B C17 N1B -51.0(9) . . . . ?
C15B C16B C17 C21B 84.2(7) . . . . ?
C15B C16B C17 C20B -166.6(7) . . . . ?
C25 P2 N2A C38 -64.9(2) . . . . ?
C22 P2 N2A C38 43.9(2) . . . . ?
C25 P2 N2A C34A 126.3(2) . . . . ?
C22 P2 N2A C34A -125.0(2) . . . . ?
C25 P2 N2B C34B 121.9(8) . . . . ?
C22 P2 N2B C34B -127.4(8) . . . . ?
C25 P2 N2B C38 -40.7(9) . . . . ?
C22 P2 N2B C38 69.9(7) . . . . ?
N2A P2 C22 C23 -132.68(14) . . . . ?
N2B P2 C22 C23 -142.8(4) . . . . ?
C25 P2 C22 C23 -13.96(12) . . . . ?
N2A P2 C22 Si3 64.07(16) . . . . ?
N2B P2 C22 Si3 54.0(4) . . . . ?
C25 P2 C22 Si3 -177.21(11) . . . . ?
C28 Si3 C22 C23 -167.89(16) . . . . ?
C29 Si3 C22 C23 70.88(16) . . . . ?
C30 Si3 C22 C23 -50.16(17) . . . . ?
C28 Si3 C22 P2 -7.11(17) . . . . ?
C29 Si3 C22 P2 -128.34(12) . . . . ?
C30 Si3 C22 P2 110.62(14) . . . . ?
P2 C22 C23 C24 9.71(17) . . . . ?
Si3 C22 C23 C24 174.44(11) . . . . ?
P2 C22 C23 C26 -166.29(14) . . . . ?
Si3 C22 C23 C26 -1.6(2) . . . . ?
C22 C23 C24 C25 1.4(2) . . . . ?
C26 C23 C24 C25 177.68(15) . . . . ?
C22 C23 C24 C27 -175.19(15) . . . . ?
C26 C23 C24 C27 1.1(2) . . . . ?
C23 C24 C25 P2 -11.76(17) . . . . ?
C27 C24 C25 P2 164.56(14) . . . . ?
C23 C24 C25 Si4 -178.01(11) . . . . ?
C27 C24 C25 Si4 -1.7(2) . . . . ?
N2A P2 C25 C24 137.83(13) . . . . ?
N2B P2 C25 C24 133.1(5) . . . . ?
C22 P2 C25 C24 14.80(13) . . . . ?
N2A P2 C25 Si4 -56.85(14) . . . . ?
N2B P2 C25 Si4 -61.6(5) . . . . ?
C22 P2 C25 Si4 -179.88(11) . . . . ?
C33 Si4 C25 C24 68.09(18) . . . . ?
C31 Si4 C25 C24 -166.07(16) . . . . ?
C32 Si4 C25 C24 -52.49(17) . . . . ?
C33 Si4 C25 P2 -94.95(15) . . . . ?
C31 Si4 C25 P2 30.89(16) . . . . ?
C32 Si4 C25 P2 144.47(13) . . . . ?
C38 N2A C34A C40A 164.0(2) . . . . ?
P2 N2A C34A C40A -26.6(3) . . . . ?
C38 N2A C34A C39A -75.3(3) . . . . ?
P2 N2A C34A C39A 94.1(3) . . . . ?
C38 N2A C34A C35A 46.0(3) . . . . ?
P2 N2A C34A C35A -144.6(2) . . . . ?
C38 N2B C34B C39B -171.2(8) . . . . ?
P2 N2B C34B C39B 27.1(13) . . . . ?
C38 N2B C34B C35B -52.4(13) . . . . ?
P2 N2B C34B C35B 145.9(9) . . . . ?
C38 N2B C34B C40B 73.7(14) . . . . ?
P2 N2B C34B C40B -88.0(12) . . . . ?
N2A C34A C35A C36A -53.0(3) . . . . ?
C40A C34A C35A C36A -173.6(2) . . . . ?
C39A C34A C35A C36A 71.2(3) . . . . ?
C39B C34B C35B C36B 175.1(10) . . . . ?
C40B C34B C35B C36B -73.1(14) . . . . ?
N2B C34B C35B C36B 55.3(14) . . . . ?
C34A C35A C36A C37A 59.9(3) . . . . ?
C34B C35B C36B C37B -60.3(14) . . . . ?
C35A C36A C37A C38 -57.9(3) . . . . ?
C35B C36B C37B C38 61.7(13) . . . . ?
C34A N2A C38 C41A 80.1(3) . . . . ?
P2 N2A C38 C41A -88.6(2) . . . . ?
C34A N2A C38 C37A -45.7(3) . . . . ?
P2 N2A C38 C37A 145.61(19) . . . . ?
C34A N2A C38 C42A -161.3(2) . . . . ?
P2 N2A C38 C42A 30.1(3) . . . . ?
C36A C37A C38 N2A 50.7(3) . . . . ?
C36A C37A C38 C41A -76.2(3) . . . . ?
C36A C37A C38 C42A 169.5(2) . . . . ?
C34B N2B C38 C41B 162.4(9) . . . . ?
P2 N2B C38 C41B -35.4(8) . . . . ?
C34B N2B C38 C42B -70.2(11) . . . . ?
P2 N2B C38 C42B 92.0(8) . . . . ?
C34B N2B C38 C37B 47.1(11) . . . . ?
P2 N2B C38 C37B -150.7(7) . . . . ?
C36B C37B C38 C41B -166.5(9) . . . . ?
C36B C37B C38 C42B 64.5(11) . . . . ?
C36B C37B C38 N2B -51.3(11) . . . . ?

_refine_diff_density_max         1.062
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.078



####################################################################### 
# 
# 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_34a
_database_code_depnum_ccdc_archive 'CCDC 2363316'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2024-06-17 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     POC4(CH3)2(Si(CH3)3)2(N(C3H7)2)
_chemical_formula_sum            'C18 H38 N O P Si2'
_chemical_formula_weight         371.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.2065(3)
_cell_length_b                   19.2905(5)
_cell_length_c                   11.5732(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.0698(10)
_cell_angle_gamma                90
_cell_volume                     2265.86(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9814
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      36.35

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.089
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.232
_shelx_estimated_absorpt_T_min   0.970
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9489
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            138771
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_av_R_equivalents  0.0395
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.061
_diffrn_reflns_theta_max         36.317
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10977
_reflns_number_gt                9886
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0400P)²+0.6500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10977
_refine_ls_number_parameters     240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.0933
_refine_ls_wR_factor_gt          0.0901
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.57792(2) 0.22104(2) 0.28744(2) 0.01549(4) Uani 1 1 d . . . . .
Si1 Si 0.42361(2) 0.07106(2) 0.27236(2) 0.01668(4) Uani 1 1 d . . . . .
Si2 Si 0.56643(2) 0.39045(2) 0.26020(2) 0.01708(5) Uani 1 1 d . . . . .
O1 O 0.61998(7) 0.21658(3) 0.41429(5) 0.02583(13) Uani 1 1 d . . . . .
N1 N 0.70429(7) 0.20732(4) 0.21066(6) 0.02000(12) Uani 1 1 d . . . . .
C1 C 0.43909(7) 0.16574(4) 0.23995(6) 0.01609(11) Uani 1 1 d . . . . .
C2 C 0.34106(7) 0.20770(4) 0.19345(6) 0.01589(11) Uani 1 1 d . . . . .
C3 C 0.37223(7) 0.28443(4) 0.19759(6) 0.01585(11) Uani 1 1 d . . . . .
C4 C 0.49716(7) 0.30085(4) 0.23989(6) 0.01546(11) Uani 1 1 d . . . . .
C5 C 0.20637(8) 0.18506(5) 0.14317(7) 0.02215(14) Uani 1 1 d . . . . .
H5A H 0.204878 0.134529 0.134389 0.033 Uiso 1 1 calc R U . . .
H5B H 0.184845 0.206823 0.067010 0.033 Uiso 1 1 calc R U . . .
H5C H 0.141391 0.199039 0.195248 0.033 Uiso 1 1 calc R U . . .
C6 C 0.26411(8) 0.33470(4) 0.15958(7) 0.02181(14) Uani 1 1 d . . . . .
H6A H 0.231559 0.325843 0.078200 0.033 Uiso 1 1 calc R U . . .
H6B H 0.298219 0.382142 0.167469 0.033 Uiso 1 1 calc R U . . .
H6C H 0.191885 0.328962 0.208229 0.033 Uiso 1 1 calc R U . . .
C7 C 0.57365(11) 0.04006(6) 0.36339(11) 0.0355(2) Uani 1 1 d . . . . .
H7A H 0.648875 0.040602 0.317323 0.053 Uiso 1 1 calc R U . . .
H7B H 0.559098 -0.007310 0.389852 0.053 Uiso 1 1 calc R U . . .
H7C H 0.591897 0.070574 0.430873 0.053 Uiso 1 1 calc R U . . .
C8 C 0.40248(13) 0.01768(5) 0.13713(9) 0.0341(2) Uani 1 1 d . . . . .
H8A H 0.323471 0.032941 0.088254 0.051 Uiso 1 1 calc R U . . .
H8B H 0.393074 -0.031220 0.157659 0.051 Uiso 1 1 calc R U . . .
H8C H 0.479794 0.023305 0.094489 0.051 Uiso 1 1 calc R U . . .
C9 C 0.27964(9) 0.05795(5) 0.35722(9) 0.02635(16) Uani 1 1 d . . . . .
H9A H 0.290399 0.086706 0.427385 0.040 Uiso 1 1 calc R U . . .
H9B H 0.274569 0.009051 0.379282 0.040 Uiso 1 1 calc R U . . .
H9C H 0.198458 0.071209 0.309482 0.040 Uiso 1 1 calc R U . . .
C10 C 0.74277(10) 0.38798(5) 0.32184(9) 0.02775(17) Uani 1 1 d . . . . .
H10A H 0.751525 0.359865 0.392774 0.042 Uiso 1 1 calc R U . . .
H10B H 0.773515 0.435218 0.340291 0.042 Uiso 1 1 calc R U . . .
H10C H 0.795925 0.367544 0.264850 0.042 Uiso 1 1 calc R U . . .
C11 C 0.55495(10) 0.43494(5) 0.11607(8) 0.02735(17) Uani 1 1 d . . . . .
H11A H 0.594110 0.405439 0.059956 0.041 Uiso 1 1 calc R U . . .
H11B H 0.602497 0.479112 0.123883 0.041 Uiso 1 1 calc R U . . .
H11C H 0.462209 0.443615 0.088788 0.041 Uiso 1 1 calc R U . . .
C12 C 0.47372(11) 0.43862(5) 0.36613(8) 0.02847(18) Uani 1 1 d . . . . .
H12A H 0.380285 0.440944 0.336415 0.043 Uiso 1 1 calc R U . . .
H12B H 0.509184 0.485687 0.376383 0.043 Uiso 1 1 calc R U . . .
H12C H 0.483186 0.414436 0.441014 0.043 Uiso 1 1 calc R U . . .
C13 C 0.81685(12) 0.17058(6) 0.27744(13) 0.0195(2) Uani 0.738(3) 1 d . . P A 1
H13 H 0.781184 0.147978 0.345304 0.023 Uiso 0.738(3) 1 calc R U P A 1
C13B C 0.8461(3) 0.18304(19) 0.2386(4) 0.0194(6) Uani 0.262(3) 1 d . . P A 2
H13B H 0.891231 0.183394 0.166022 0.023 Uiso 0.262(3) 1 calc R U P A 2
C14 C 0.92279(9) 0.22367(6) 0.32773(9) 0.02930(18) Uani 1 1 d . . . . .
H14A H 0.953385 0.250718 0.264124 0.044 Uiso 0.738(3) 1 calc R U P A 1
H14B H 0.997382 0.198810 0.368957 0.044 Uiso 0.738(3) 1 calc R U P A 1
H14C H 0.884278 0.254887 0.381776 0.044 Uiso 0.738(3) 1 calc R U P A 1
H14D H 0.945150 0.268527 0.295260 0.044 Uiso 0.262(3) 1 calc R U P A 2
H14E H 1.003891 0.198675 0.354692 0.044 Uiso 0.262(3) 1 calc R U P A 2
H14F H 0.870923 0.231146 0.393226 0.044 Uiso 0.262(3) 1 calc R U P A 2
C15 C 0.87542(12) 0.11309(6) 0.20849(12) 0.0247(3) Uani 0.738(3) 1 d . . P A 1
H15A H 0.806667 0.079301 0.183014 0.037 Uiso 0.738(3) 1 calc R U P A 1
H15B H 0.946331 0.089953 0.257719 0.037 Uiso 0.738(3) 1 calc R U P A 1
H15C H 0.910901 0.133061 0.140428 0.037 Uiso 0.738(3) 1 calc R U P A 1
C15B C 0.8427(4) 0.1090(2) 0.2849(4) 0.0304(9) Uani 0.262(3) 1 d . . P A 2
H15D H 0.800906 0.108737 0.357356 0.046 Uiso 0.262(3) 1 calc R U P A 2
H15E H 0.932869 0.091230 0.299829 0.046 Uiso 0.262(3) 1 calc R U P A 2
H15F H 0.792209 0.079560 0.227325 0.046 Uiso 0.262(3) 1 calc R U P A 2
C16 C 0.68618(8) 0.22152(4) 0.08438(8) 0.02192(14) Uani 1 1 d . . . . .
H16 H 0.606184 0.251581 0.071109 0.026 Uiso 1 1 calc R U . . .
C17 C 0.79879(14) 0.26352(6) 0.04290(12) 0.0448(3) Uani 1 1 d . . . . .
H17A H 0.812932 0.305454 0.090377 0.067 Uiso 1 1 calc R U . . .
H17B H 0.776444 0.276570 -0.038641 0.067 Uiso 1 1 calc R U . . .
H17C H 0.879368 0.235528 0.050293 0.067 Uiso 1 1 calc R U . . .
C18 C 0.65709(11) 0.15777(6) 0.00865(8) 0.03144(19) Uani 1 1 d . . . . .
H18A H 0.736864 0.129414 0.009617 0.047 Uiso 1 1 calc R U . . .
H18B H 0.628585 0.172257 -0.071223 0.047 Uiso 1 1 calc R U . . .
H18C H 0.587063 0.130560 0.038768 0.047 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.4877(6) . ?
P1 N1 1.6629(7) . ?
P1 C4 1.8047(7) . ?
P1 C1 1.8119(7) . ?
Si1 C7 1.8632(11) . ?
Si1 C8 1.8668(10) . ?
Si1 C9 1.8689(9) . ?
Si1 C1 1.8746(7) . ?
Si2 C10 1.8652(10) . ?
Si2 C11 1.8686(9) . ?
Si2 C12 1.8727(9) . ?
Si2 C4 1.8727(7) . ?
N1 C16 1.4791(11) . ?
N1 C13 1.4939(13) . ?
N1 C13B 1.523(3) . ?
C1 C2 1.3534(10) . ?
C2 C5 1.5000(11) . ?
C2 C3 1.5138(10) . ?
C3 C4 1.3542(10) . ?
C3 C6 1.4996(11) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.5248(17) . ?
C13 C14 1.5567(15) . ?
C13 H13 1.0000 . ?
C13B C14 1.456(3) . ?
C13B C15B 1.527(5) . ?
C13B H13B 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16 C18 1.5211(13) . ?
C16 C17 1.5247(13) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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_3
_geom_angle_publ_flag
O1 P1 N1 111.03(4) . . ?
O1 P1 C4 115.15(4) . . ?
N1 P1 C4 109.14(4) . . ?
O1 P1 C1 113.58(4) . . ?
N1 P1 C1 111.72(3) . . ?
C4 P1 C1 95.30(3) . . ?
C7 Si1 C8 108.19(6) . . ?
C7 Si1 C9 107.72(5) . . ?
C8 Si1 C9 109.77(5) . . ?
C7 Si1 C1 110.14(4) . . ?
C8 Si1 C1 111.99(4) . . ?
C9 Si1 C1 108.94(4) . . ?
C10 Si2 C11 108.67(5) . . ?
C10 Si2 C12 107.23(5) . . ?
C11 Si2 C12 111.60(5) . . ?
C10 Si2 C4 111.14(4) . . ?
C11 Si2 C4 108.95(4) . . ?
C12 Si2 C4 109.26(4) . . ?
C16 N1 C13 127.44(8) . . ?
C16 N1 C13B 106.47(17) . . ?
C16 N1 P1 118.40(5) . . ?
C13 N1 P1 113.36(8) . . ?
C13B N1 P1 135.12(17) . . ?
C2 C1 P1 106.87(5) . . ?
C2 C1 Si1 126.00(6) . . ?
P1 C1 Si1 126.34(4) . . ?
C1 C2 C5 126.08(7) . . ?
C1 C2 C3 115.35(6) . . ?
C5 C2 C3 118.54(7) . . ?
C4 C3 C6 126.18(7) . . ?
C4 C3 C2 115.27(6) . . ?
C6 C3 C2 118.51(7) . . ?
C3 C4 P1 107.04(5) . . ?
C3 C4 Si2 126.14(5) . . ?
P1 C4 Si2 126.50(4) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C15 113.39(10) . . ?
N1 C13 C14 110.31(9) . . ?
C15 C13 C14 112.26(10) . . ?
N1 C13 H13 106.8 . . ?
C15 C13 H13 106.8 . . ?
C14 C13 H13 106.8 . . ?
C14 C13B N1 114.4(2) . . ?
C14 C13B C15B 106.6(3) . . ?
N1 C13B C15B 107.8(3) . . ?
C14 C13B H13B 109.3 . . ?
N1 C13B H13B 109.3 . . ?
C15B C13B H13B 109.3 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13B C14 H14D 109.5 . . ?
C13B C14 H14E 109.5 . . ?
H14D C14 H14E 109.5 . . ?
C13B C14 H14F 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13B C15B H15D 109.5 . . ?
C13B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C13B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
N1 C16 C18 114.58(7) . . ?
N1 C16 C17 112.95(9) . . ?
C18 C16 C17 110.85(8) . . ?
N1 C16 H16 105.9 . . ?
C18 C16 H16 105.9 . . ?
C17 C16 H16 105.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
O1 P1 N1 C16 -169.69(6) . . . . ?
C4 P1 N1 C16 -41.70(7) . . . . ?
C1 P1 N1 C16 62.39(7) . . . . ?
O1 P1 N1 C13 19.82(8) . . . . ?
C4 P1 N1 C13 147.81(7) . . . . ?
C1 P1 N1 C13 -108.09(7) . . . . ?
O1 P1 N1 C13B 9.1(2) . . . . ?
C4 P1 N1 C13B 137.1(2) . . . . ?
C1 P1 N1 C13B -118.9(2) . . . . ?
O1 P1 C1 C2 119.73(6) . . . . ?
N1 P1 C1 C2 -113.73(5) . . . . ?
C4 P1 C1 C2 -0.69(6) . . . . ?
O1 P1 C1 Si1 -50.53(6) . . . . ?
N1 P1 C1 Si1 76.01(5) . . . . ?
C4 P1 C1 Si1 -170.95(5) . . . . ?
C7 Si1 C1 C2 -168.11(7) . . . . ?
C8 Si1 C1 C2 71.46(8) . . . . ?
C9 Si1 C1 C2 -50.16(8) . . . . ?
C7 Si1 C1 P1 0.35(7) . . . . ?
C8 Si1 C1 P1 -120.09(6) . . . . ?
C9 Si1 C1 P1 118.29(5) . . . . ?
P1 C1 C2 C5 -179.62(6) . . . . ?
Si1 C1 C2 C5 -9.32(11) . . . . ?
P1 C1 C2 C3 -1.71(8) . . . . ?
Si1 C1 C2 C3 168.58(5) . . . . ?
C1 C2 C3 C4 4.40(9) . . . . ?
C5 C2 C3 C4 -177.53(7) . . . . ?
C1 C2 C3 C6 -173.53(7) . . . . ?
C5 C2 C3 C6 4.54(10) . . . . ?
C6 C3 C4 P1 173.24(6) . . . . ?
C2 C3 C4 P1 -4.50(8) . . . . ?
C6 C3 C4 Si2 -0.59(11) . . . . ?
C2 C3 C4 Si2 -178.33(5) . . . . ?
O1 P1 C4 C3 -116.12(6) . . . . ?
N1 P1 C4 C3 118.24(5) . . . . ?
C1 P1 C4 C3 3.05(6) . . . . ?
O1 P1 C4 Si2 57.68(6) . . . . ?
N1 P1 C4 Si2 -67.96(5) . . . . ?
C1 P1 C4 Si2 176.85(5) . . . . ?
C10 Si2 C4 C3 179.66(7) . . . . ?
C11 Si2 C4 C3 -60.63(8) . . . . ?
C12 Si2 C4 C3 61.52(8) . . . . ?
C10 Si2 C4 P1 7.00(6) . . . . ?
C11 Si2 C4 P1 126.71(5) . . . . ?
C12 Si2 C4 P1 -111.13(6) . . . . ?
C16 N1 C13 C15 -33.35(16) . . . . ?
P1 N1 C13 C15 136.10(10) . . . . ?
C16 N1 C13 C14 93.54(12) . . . . ?
P1 N1 C13 C14 -97.02(11) . . . . ?
C16 N1 C13B C14 123.7(3) . . . . ?
P1 N1 C13B C14 -55.1(4) . . . . ?
C16 N1 C13B C15B -118.0(3) . . . . ?
P1 N1 C13B C15B 63.2(3) . . . . ?
C13 N1 C16 C18 70.10(12) . . . . ?
C13B N1 C16 C18 82.03(16) . . . . ?
P1 N1 C16 C18 -98.88(8) . . . . ?
C13 N1 C16 C17 -58.12(12) . . . . ?
C13B N1 C16 C17 -46.19(17) . . . . ?
P1 N1 C16 C17 132.89(8) . . . . ?

_refine_diff_density_max         0.588
_refine_diff_density_min         -0.580
_refine_diff_density_rms         0.053



####################################################################### 
# 
# 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_25a
_database_code_depnum_ccdc_archive 'CCDC 2363315'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2024-06-17 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     '[GePHC4(CH3)2(Si(CH3)3)2(N(C3H7)2)] [GaCl4]'
_chemical_formula_sum            'C18 H39 Cl4 Ga Ge N P Si2'
_chemical_formula_weight         640.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ga Ga 0.2307 1.6083 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   15.9762(10)
_cell_length_b                   12.1459(8)
_cell_length_c                   16.1325(10)
_cell_angle_alpha                90
_cell_angle_beta                 111.3991(12)
_cell_angle_gamma                90
_cell_volume                     2914.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9426
_cell_measurement_theta_min      2.71
_cell_measurement_theta_max      34.70

_exptl_crystal_description       bock
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_F_000             1312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    2.467
_shelx_estimated_absorpt_T_min   0.470
_shelx_estimated_absorpt_T_max   0.613
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.4994
_exptl_absorpt_correction_T_max  0.7002
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   
;
 numerical absorption correction followed by correction based on
 symmetry-related measurements (multi-scan)
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            145900
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.535
_diffrn_reflns_theta_max         34.971
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12810
_reflns_number_gt                10999
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40B'
_computing_data_reduction        'Bruker SAINT V8.40B'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_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+0.9000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12810
_refine_ls_number_parameters     269
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0221
_refine_ls_wR_factor_ref         0.0579
_refine_ls_wR_factor_gt          0.0546
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.48991(2) 0.11027(2) 0.40420(2) 0.01488(2) Uani 1 1 d . . . . .
P1 P 0.55207(2) 0.15652(2) 0.26907(2) 0.01138(4) Uani 1 1 d . . . . .
H1 H 0.6290(10) 0.1113(12) 0.3124(10) 0.024(4) Uiso 1 1 d . . . . .
Si1 Si 0.44185(2) -0.07359(2) 0.21755(2) 0.01281(4) Uani 1 1 d . . . . .
Si2 Si 0.59464(2) 0.36531(2) 0.41070(2) 0.01562(5) Uani 1 1 d . . . . .
N1 N 0.56176(5) 0.18967(7) 0.17440(5) 0.01438(13) Uani 1 1 d . . . . .
C1 C 0.46007(6) 0.07146(7) 0.26265(6) 0.01285(14) Uani 1 1 d . . . . .
C2 C 0.39001(6) 0.14530(7) 0.27013(6) 0.01352(14) Uani 1 1 d . . . . .
C3 C 0.42511(6) 0.24687(7) 0.31090(6) 0.01369(14) Uani 1 1 d . . . . .
C4 C 0.52395(6) 0.25275(7) 0.33795(6) 0.01335(14) Uani 1 1 d . . . . .
C5 C 0.29167(6) 0.11657(8) 0.23693(7) 0.01910(17) Uani 1 1 d . . . . .
H5A H 0.284801 0.036756 0.240690 0.029 Uiso 1 1 calc R U . . .
H5B H 0.263011 0.140325 0.174880 0.029 Uiso 1 1 calc R U . . .
H5C H 0.263119 0.153924 0.273588 0.029 Uiso 1 1 calc R U . . .
C6 C 0.36720(7) 0.33897(8) 0.32180(7) 0.01990(17) Uani 1 1 d . . . . .
H6A H 0.318505 0.308508 0.338090 0.030 Uiso 1 1 calc R U . . .
H6B H 0.341600 0.379547 0.265648 0.030 Uiso 1 1 calc R U . . .
H6C H 0.403721 0.388938 0.368778 0.030 Uiso 1 1 calc R U . . .
C7 C 0.55082(7) -0.12360(8) 0.21495(7) 0.02012(17) Uani 1 1 d . . . . .
H7A H 0.597958 -0.113719 0.273769 0.030 Uiso 1 1 calc R U . . .
H7B H 0.566256 -0.081600 0.170656 0.030 Uiso 1 1 calc R U . . .
H7C H 0.545701 -0.201853 0.199067 0.030 Uiso 1 1 calc R U . . .
C8 C 0.35388(7) -0.07212(8) 0.10318(7) 0.02063(18) Uani 1 1 d . . . . .
H8A H 0.369989 -0.017829 0.066586 0.031 Uiso 1 1 calc R U . . .
H8B H 0.295744 -0.052507 0.106636 0.031 Uiso 1 1 calc R U . . .
H8C H 0.349759 -0.145246 0.076304 0.031 Uiso 1 1 calc R U . . .
C9 C 0.40903(7) -0.16396(8) 0.29405(7) 0.02022(17) Uani 1 1 d . . . . .
H9A H 0.401543 -0.239693 0.271551 0.030 Uiso 1 1 calc R U . . .
H9B H 0.352252 -0.137819 0.297239 0.030 Uiso 1 1 calc R U . . .
H9C H 0.456040 -0.161884 0.353563 0.030 Uiso 1 1 calc R U . . .
C10 C 0.71650(7) 0.33111(9) 0.44532(8) 0.02390(19) Uani 1 1 d . . . . .
H10A H 0.738252 0.353204 0.398302 0.036 Uiso 1 1 calc R U . . .
H10B H 0.724875 0.251631 0.455439 0.036 Uiso 1 1 calc R U . . .
H10C H 0.750375 0.370512 0.500385 0.036 Uiso 1 1 calc R U . . .
C11 C 0.57166(8) 0.50065(9) 0.35194(8) 0.02430(19) Uani 1 1 d . . . . .
H11A H 0.507015 0.515994 0.330517 0.036 Uiso 1 1 calc R U . . .
H11B H 0.591613 0.498194 0.301280 0.036 Uiso 1 1 calc R U . . .
H11C H 0.604290 0.558843 0.393147 0.036 Uiso 1 1 calc R U . . .
C12 C 0.56928(8) 0.36942(10) 0.51525(7) 0.02374(19) Uani 1 1 d . . . . .
H12A H 0.600392 0.432104 0.551784 0.036 Uiso 1 1 calc R U . . .
H12B H 0.589863 0.300980 0.548666 0.036 Uiso 1 1 calc R U . . .
H12C H 0.504320 0.377317 0.499975 0.036 Uiso 1 1 calc R U . . .
C13 C 0.64909(6) 0.19889(8) 0.16054(6) 0.01747(16) Uani 1 1 d . . . . .
H13 H 0.637071 0.242540 0.104816 0.021 Uiso 1 1 calc R U . . .
C14 C 0.68356(8) 0.08663(10) 0.14519(8) 0.0250(2) Uani 1 1 d . . . . .
H14A H 0.699833 0.042771 0.199801 0.038 Uiso 1 1 calc R U . . .
H14B H 0.736581 0.096410 0.129046 0.038 Uiso 1 1 calc R U . . .
H14C H 0.636441 0.048539 0.096863 0.038 Uiso 1 1 calc R U . . .
C15 C 0.72064(7) 0.26077(10) 0.23499(8) 0.0270(2) Uani 1 1 d . . . . .
H15A H 0.696310 0.331534 0.244860 0.040 Uiso 1 1 calc R U . . .
H15B H 0.773003 0.273661 0.218335 0.040 Uiso 1 1 calc R U . . .
H15C H 0.738734 0.216994 0.289750 0.040 Uiso 1 1 calc R U . . .
C16 C 0.48076(6) 0.23524(9) 0.10314(6) 0.01869(17) Uani 1 1 d . . . . .
H16 H 0.427474 0.214909 0.118447 0.022 Uiso 1 1 calc R U . . .
C17 C 0.46711(7) 0.18373(11) 0.01304(7) 0.0253(2) Uani 1 1 d . . . . .
H17A H 0.515806 0.206889 -0.006384 0.038 Uiso 1 1 calc R U . . .
H17B H 0.409326 0.207834 -0.030681 0.038 Uiso 1 1 calc R U . . .
H17C H 0.467432 0.103327 0.018229 0.038 Uiso 1 1 calc R U . . .
C18 C 0.48365(10) 0.36031(11) 0.09963(9) 0.0323(3) Uani 1 1 d . . . . .
H18A H 0.487448 0.390724 0.157157 0.048 Uiso 1 1 calc R U . . .
H18B H 0.428974 0.387400 0.052797 0.048 Uiso 1 1 calc R U . . .
H18C H 0.536377 0.383361 0.086663 0.048 Uiso 1 1 calc R U . . .
Ga1 Ga 0.76375(2) -0.06711(2) 0.51448(2) 0.01868(3) Uani 1 1 d . . . . .
Cl1 Cl 0.66715(2) -0.20147(3) 0.47211(2) 0.03435(6) Uani 1 1 d . . . . .
Cl2 Cl 0.70819(2) 0.06480(3) 0.57024(2) 0.03407(7) Uani 1 1 d . . . . .
Cl3 Cl 0.88828(2) -0.12468(2) 0.61336(2) 0.03537(7) Uani 1 1 d . . . . .
Cl4 Cl 0.78788(2) -0.00003(2) 0.39998(2) 0.02353(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C4 2.2039(9) . ?
Ge1 C1 2.2068(9) . ?
Ge1 C2 2.2108(9) . ?
Ge1 C3 2.2255(9) . ?
Ge1 P1 2.7630(3) . ?
P1 N1 1.6405(8) . ?
P1 C1 1.7684(9) . ?
P1 C4 1.7795(9) . ?
P1 H1 1.294(15) . ?
Si1 C7 1.8588(10) . ?
Si1 C9 1.8640(10) . ?
Si1 C8 1.8675(10) . ?
Si1 C1 1.8877(9) . ?
Si2 C10 1.8658(11) . ?
Si2 C11 1.8659(11) . ?
Si2 C12 1.8734(11) . ?
Si2 C4 1.8855(9) . ?
N1 C16 1.4889(12) . ?
N1 C13 1.4956(12) . ?
C1 C2 1.4733(12) . ?
C2 C3 1.4142(13) . ?
C2 C5 1.5044(13) . ?
C3 C4 1.4785(12) . ?
C3 C6 1.5024(13) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.5206(15) . ?
C13 C14 1.5242(15) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C18 1.5215(17) . ?
C16 C17 1.5233(15) . ?
C16 H16 1.0000 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Ga1 Cl3 2.1624(3) . ?
Ga1 Cl1 2.1777(3) . ?
Ga1 Cl4 2.1782(3) . ?
Ga1 Cl2 2.1786(3) . ?

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_3
_geom_angle_publ_flag
C4 Ge1 C1 70.38(3) . . ?
C4 Ge1 C2 65.93(3) . . ?
C1 Ge1 C2 38.96(3) . . ?
C4 Ge1 C3 38.99(3) . . ?
C1 Ge1 C3 65.66(3) . . ?
C2 Ge1 C3 37.18(3) . . ?
C4 Ge1 P1 40.04(2) . . ?
C1 Ge1 P1 39.74(2) . . ?
C2 Ge1 P1 61.83(2) . . ?
C3 Ge1 P1 61.78(2) . . ?
N1 P1 C1 116.59(4) . . ?
N1 P1 C4 123.45(4) . . ?
C1 P1 C4 91.52(4) . . ?
N1 P1 Ge1 165.38(3) . . ?
C1 P1 Ge1 52.92(3) . . ?
C4 P1 Ge1 52.81(3) . . ?
N1 P1 H1 102.3(7) . . ?
C1 P1 H1 112.9(7) . . ?
C4 P1 H1 110.4(7) . . ?
Ge1 P1 H1 91.8(7) . . ?
C7 Si1 C9 108.33(5) . . ?
C7 Si1 C8 110.75(5) . . ?
C9 Si1 C8 111.57(5) . . ?
C7 Si1 C1 107.44(4) . . ?
C9 Si1 C1 109.61(4) . . ?
C8 Si1 C1 109.05(4) . . ?
C10 Si2 C11 109.79(5) . . ?
C10 Si2 C12 106.34(5) . . ?
C11 Si2 C12 111.52(5) . . ?
C10 Si2 C4 110.33(4) . . ?
C11 Si2 C4 111.12(5) . . ?
C12 Si2 C4 107.61(5) . . ?
C16 N1 C13 116.88(7) . . ?
C16 N1 P1 117.35(6) . . ?
C13 N1 P1 124.59(6) . . ?
C2 C1 P1 106.24(6) . . ?
C2 C1 Si1 125.79(6) . . ?
P1 C1 Si1 125.16(5) . . ?
C2 C1 Ge1 70.66(5) . . ?
P1 C1 Ge1 87.33(4) . . ?
Si1 C1 Ge1 122.88(4) . . ?
C3 C2 C1 112.64(7) . . ?
C3 C2 C5 123.60(8) . . ?
C1 C2 C5 123.76(8) . . ?
C3 C2 Ge1 71.98(5) . . ?
C1 C2 Ge1 70.37(5) . . ?
C5 C2 Ge1 126.23(7) . . ?
C2 C3 C4 112.27(8) . . ?
C2 C3 C6 123.18(8) . . ?
C4 C3 C6 124.51(8) . . ?
C2 C3 Ge1 70.84(5) . . ?
C4 C3 Ge1 69.71(5) . . ?
C6 C3 Ge1 129.07(7) . . ?
C3 C4 P1 105.65(6) . . ?
C3 C4 Si2 123.46(6) . . ?
P1 C4 Si2 129.39(5) . . ?
C3 C4 Ge1 71.29(5) . . ?
P1 C4 Ge1 87.15(4) . . ?
Si2 C4 Ge1 117.72(4) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C15 113.10(8) . . ?
N1 C13 C14 111.68(8) . . ?
C15 C13 C14 111.00(9) . . ?
N1 C13 H13 106.9 . . ?
C15 C13 H13 106.9 . . ?
C14 C13 H13 106.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C18 111.73(9) . . ?
N1 C16 C17 111.44(8) . . ?
C18 C16 C17 111.73(9) . . ?
N1 C16 H16 107.2 . . ?
C18 C16 H16 107.2 . . ?
C17 C16 H16 107.2 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Cl3 Ga1 Cl1 110.188(14) . . ?
Cl3 Ga1 Cl4 110.282(14) . . ?
Cl1 Ga1 Cl4 109.788(13) . . ?
Cl3 Ga1 Cl2 109.701(15) . . ?
Cl1 Ga1 Cl2 109.382(16) . . ?
Cl4 Ga1 Cl2 107.451(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 P1 N1 C16 50.68(8) . . . . ?
C4 P1 N1 C16 -60.80(8) . . . . ?
Ge1 P1 N1 C16 9.47(17) . . . . ?
C1 P1 N1 C13 -142.19(7) . . . . ?
C4 P1 N1 C13 106.33(8) . . . . ?
Ge1 P1 N1 C13 176.60(8) . . . . ?
N1 P1 C1 C2 -99.00(7) . . . . ?
C4 P1 C1 C2 30.04(6) . . . . ?
Ge1 P1 C1 C2 68.97(5) . . . . ?
N1 P1 C1 Si1 62.83(7) . . . . ?
C4 P1 C1 Si1 -168.12(6) . . . . ?
Ge1 P1 C1 Si1 -129.19(7) . . . . ?
N1 P1 C1 Ge1 -167.97(3) . . . . ?
C4 P1 C1 Ge1 -38.93(4) . . . . ?
C7 Si1 C1 C2 175.41(8) . . . . ?
C9 Si1 C1 C2 -67.08(9) . . . . ?
C8 Si1 C1 C2 55.33(9) . . . . ?
C7 Si1 C1 P1 17.07(7) . . . . ?
C9 Si1 C1 P1 134.58(6) . . . . ?
C8 Si1 C1 P1 -103.01(7) . . . . ?
C7 Si1 C1 Ge1 -95.73(6) . . . . ?
C9 Si1 C1 Ge1 21.77(6) . . . . ?
C8 Si1 C1 Ge1 144.18(5) . . . . ?
P1 C1 C2 C3 -21.47(9) . . . . ?
Si1 C1 C2 C3 176.84(6) . . . . ?
Ge1 C1 C2 C3 59.70(7) . . . . ?
P1 C1 C2 C5 157.74(8) . . . . ?
Si1 C1 C2 C5 -3.95(13) . . . . ?
Ge1 C1 C2 C5 -121.09(9) . . . . ?
P1 C1 C2 Ge1 -81.17(4) . . . . ?
Si1 C1 C2 Ge1 117.15(7) . . . . ?
C1 C2 C3 C4 -1.39(11) . . . . ?
C5 C2 C3 C4 179.40(8) . . . . ?
Ge1 C2 C3 C4 57.39(6) . . . . ?
C1 C2 C3 C6 176.47(8) . . . . ?
C5 C2 C3 C6 -2.74(14) . . . . ?
Ge1 C2 C3 C6 -124.75(9) . . . . ?
C1 C2 C3 Ge1 -58.78(6) . . . . ?
C5 C2 C3 Ge1 122.01(9) . . . . ?
C2 C3 C4 P1 23.38(9) . . . . ?
C6 C3 C4 P1 -154.45(8) . . . . ?
Ge1 C3 C4 P1 81.41(4) . . . . ?
C2 C3 C4 Si2 -169.44(6) . . . . ?
C6 C3 C4 Si2 12.74(13) . . . . ?
Ge1 C3 C4 Si2 -111.40(6) . . . . ?
C2 C3 C4 Ge1 -58.03(7) . . . . ?
C6 C3 C4 Ge1 124.14(9) . . . . ?
N1 P1 C4 C3 92.98(7) . . . . ?
C1 P1 C4 C3 -30.67(6) . . . . ?
Ge1 P1 C4 C3 -69.67(5) . . . . ?
N1 P1 C4 Si2 -73.16(8) . . . . ?
C1 P1 C4 Si2 163.18(6) . . . . ?
Ge1 P1 C4 Si2 124.18(7) . . . . ?
N1 P1 C4 Ge1 162.65(4) . . . . ?
C1 P1 C4 Ge1 39.00(4) . . . . ?
C10 Si2 C4 C3 170.42(8) . . . . ?
C11 Si2 C4 C3 -67.56(9) . . . . ?
C12 Si2 C4 C3 54.81(9) . . . . ?
C10 Si2 C4 P1 -25.62(8) . . . . ?
C11 Si2 C4 P1 96.40(7) . . . . ?
C12 Si2 C4 P1 -141.24(7) . . . . ?
C10 Si2 C4 Ge1 85.41(6) . . . . ?
C11 Si2 C4 Ge1 -152.57(5) . . . . ?
C12 Si2 C4 Ge1 -30.21(6) . . . . ?
C16 N1 C13 C15 122.42(10) . . . . ?
P1 N1 C13 C15 -44.76(12) . . . . ?
C16 N1 C13 C14 -111.51(10) . . . . ?
P1 N1 C13 C14 81.31(10) . . . . ?
C13 N1 C16 C18 -69.48(11) . . . . ?
P1 N1 C16 C18 98.65(10) . . . . ?
C13 N1 C16 C17 56.30(11) . . . . ?
P1 N1 C16 C17 -135.57(8) . . . . ?

_refine_diff_density_max         1.035
_refine_diff_density_min         -0.645
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_21a
_database_code_depnum_ccdc_archive 'CCDC 2363317'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2024-06-17 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     PC4(CH3)2(Si(CH3)3)2(N(C6H11)2)
_chemical_formula_sum            'C24 H46 N P Si2'
_chemical_formula_weight         435.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8664(4)
_cell_length_b                   10.8301(5)
_cell_length_c                   13.2382(5)
_cell_angle_alpha                83.1135(16)
_cell_angle_beta                 86.3992(16)
_cell_angle_gamma                69.5125(16)
_cell_volume                     1315.19(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9853
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      33.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_F_000             480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.206
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9609
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            121480
_diffrn_reflns_av_unetI/netI     0.0234
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.550
_diffrn_reflns_theta_max         33.726
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10513
_reflns_number_gt                9104
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40A'
_computing_data_reduction        'Bruker SAINT V8.40A'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+0.4500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10513
_refine_ls_number_parameters     261
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0862
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.53726(2) 0.07472(2) 0.30368(2) 0.01084(4) Uani 1 1 d . . . . .
Si1 Si 0.22133(3) 0.27511(2) 0.23500(2) 0.01401(5) Uani 1 1 d . . . . .
Si2 Si 0.80824(3) -0.20045(2) 0.28348(2) 0.01566(5) Uani 1 1 d . . . . .
N1 N 0.62573(8) 0.18137(7) 0.30769(5) 0.01193(12) Uani 1 1 d . . . . .
C1 C 0.39193(9) 0.13311(8) 0.21575(6) 0.01273(14) Uani 1 1 d . . . . .
C2 C 0.40444(9) 0.02881(9) 0.16134(6) 0.01420(14) Uani 1 1 d . . . . .
C3 C 0.53897(10) -0.08472(9) 0.17550(7) 0.01469(14) Uani 1 1 d . . . . .
C4 C 0.63329(9) -0.07184(8) 0.24210(6) 0.01311(14) Uani 1 1 d . . . . .
C5 C 0.28803(11) 0.01998(10) 0.09684(8) 0.02154(18) Uani 1 1 d . . . . .
H5A H 0.325105 0.008121 0.026905 0.032 Uiso 1 1 calc R U . . .
H5B H 0.203758 0.101735 0.097090 0.032 Uiso 1 1 calc R U . . .
H5C H 0.259630 -0.055666 0.124623 0.032 Uiso 1 1 calc R U . . .
C6 C 0.56092(12) -0.20673(10) 0.12310(8) 0.02239(18) Uani 1 1 d . . . . .
H6A H 0.491476 -0.248785 0.151108 0.034 Uiso 1 1 calc R U . . .
H6B H 0.659645 -0.269117 0.134196 0.034 Uiso 1 1 calc R U . . .
H6C H 0.545897 -0.181562 0.049953 0.034 Uiso 1 1 calc R U . . .
C7 C 0.25032(11) 0.38775(11) 0.32107(9) 0.0245(2) Uani 1 1 d . . . . .
H7A H 0.292585 0.336230 0.384556 0.037 Uiso 1 1 calc R U . . .
H7B H 0.157372 0.455497 0.336175 0.037 Uiso 1 1 calc R U . . .
H7C H 0.316208 0.430657 0.287634 0.037 Uiso 1 1 calc R U . . .
C8 C 0.08015(11) 0.21152(11) 0.29904(8) 0.02216(18) Uani 1 1 d . . . . .
H8A H 0.062553 0.150169 0.257153 0.033 Uiso 1 1 calc R U . . .
H8B H -0.009854 0.286063 0.307547 0.033 Uiso 1 1 calc R U . . .
H8C H 0.113975 0.165102 0.365900 0.033 Uiso 1 1 calc R U . . .
C9 C 0.15190(12) 0.37336(10) 0.11074(8) 0.02293(18) Uani 1 1 d . . . . .
H9A H 0.228580 0.400234 0.074680 0.034 Uiso 1 1 calc R U . . .
H9B H 0.068736 0.452384 0.123575 0.034 Uiso 1 1 calc R U . . .
H9C H 0.122118 0.318789 0.069049 0.034 Uiso 1 1 calc R U . . .
C10 C 0.89672(13) -0.13837(12) 0.37619(10) 0.0334(3) Uani 1 1 d . . . . .
H10A H 0.908325 -0.055301 0.346258 0.050 Uiso 1 1 calc R U . . .
H10B H 0.991937 -0.204436 0.392775 0.050 Uiso 1 1 calc R U . . .
H10C H 0.836498 -0.122692 0.438341 0.050 Uiso 1 1 calc R U . . .
C11 C 0.78071(13) -0.35453(11) 0.34540(10) 0.0333(3) Uani 1 1 d . . . . .
H11A H 0.712803 -0.332883 0.403322 0.050 Uiso 1 1 calc R U . . .
H11B H 0.873582 -0.418650 0.369310 0.050 Uiso 1 1 calc R U . . .
H11C H 0.741297 -0.392862 0.296045 0.050 Uiso 1 1 calc R U . . .
C12 C 0.93682(12) -0.24451(11) 0.17265(9) 0.0293(2) Uani 1 1 d . . . . .
H12A H 0.897849 -0.285927 0.125301 0.044 Uiso 1 1 calc R U . . .
H12B H 1.030543 -0.306632 0.196860 0.044 Uiso 1 1 calc R U . . .
H12C H 0.949436 -0.164058 0.137739 0.044 Uiso 1 1 calc R U . . .
C13 C 0.69098(9) 0.23679(8) 0.21738(6) 0.01224(13) Uani 1 1 d . . . . .
H13 H 0.770624 0.260799 0.243201 0.015 Uiso 1 1 calc R U . . .
C14 C 0.76067(10) 0.13842(9) 0.13967(7) 0.01617(15) Uani 1 1 d . . . . .
H14A H 0.685285 0.113068 0.110667 0.019 Uiso 1 1 calc R U . . .
H14B H 0.831402 0.057301 0.173978 0.019 Uiso 1 1 calc R U . . .
C15 C 0.83745(10) 0.19805(9) 0.05386(7) 0.01847(16) Uani 1 1 d . . . . .
H15A H 0.919317 0.214774 0.081986 0.022 Uiso 1 1 calc R U . . .
H15B H 0.877231 0.133852 0.002940 0.022 Uiso 1 1 calc R U . . .
C16 C 0.73496(11) 0.32726(10) 0.00199(7) 0.01926(17) Uani 1 1 d . . . . .
H16A H 0.659214 0.309232 -0.033120 0.023 Uiso 1 1 calc R U . . .
H16B H 0.789325 0.366468 -0.049707 0.023 Uiso 1 1 calc R U . . .
C17 C 0.66412(10) 0.42519(9) 0.08012(7) 0.01778(16) Uani 1 1 d . . . . .
H17A H 0.594273 0.506835 0.045760 0.021 Uiso 1 1 calc R U . . .
H17B H 0.739147 0.449690 0.110462 0.021 Uiso 1 1 calc R U . . .
C18 C 0.58540(10) 0.36490(9) 0.16443(7) 0.01537(15) Uani 1 1 d . . . . .
H18A H 0.506184 0.345649 0.134824 0.018 Uiso 1 1 calc R U . . .
H18B H 0.542220 0.429174 0.214867 0.018 Uiso 1 1 calc R U . . .
C19 C 0.67774(9) 0.20052(8) 0.40572(6) 0.01183(13) Uani 1 1 d . . . . .
H19 H 0.785537 0.158126 0.404714 0.014 Uiso 1 1 calc R U . . .
C20 C 0.64233(10) 0.34779(8) 0.41762(7) 0.01470(14) Uani 1 1 d . . . . .
H20A H 0.678997 0.390436 0.356987 0.018 Uiso 1 1 calc R U . . .
H20B H 0.536050 0.392077 0.422163 0.018 Uiso 1 1 calc R U . . .
C21 C 0.71076(10) 0.36508(9) 0.51310(7) 0.01679(15) Uani 1 1 d . . . . .
H21A H 0.817466 0.327183 0.505936 0.020 Uiso 1 1 calc R U . . .
H21B H 0.683839 0.460757 0.520108 0.020 Uiso 1 1 calc R U . . .
C22 C 0.66136(11) 0.29717(10) 0.60839(7) 0.02028(17) Uani 1 1 d . . . . .
H22A H 0.556836 0.343370 0.621255 0.024 Uiso 1 1 calc R U . . .
H22B H 0.714525 0.302664 0.667712 0.024 Uiso 1 1 calc R U . . .
C23 C 0.68853(11) 0.15187(10) 0.59617(7) 0.01892(17) Uani 1 1 d . . . . .
H23A H 0.647837 0.112036 0.656318 0.023 Uiso 1 1 calc R U . . .
H23B H 0.794111 0.103205 0.593083 0.023 Uiso 1 1 calc R U . . .
C24 C 0.62005(10) 0.13662(9) 0.49969(6) 0.01528(15) Uani 1 1 d . . . . .
H24A H 0.642490 0.041353 0.493158 0.018 Uiso 1 1 calc R U . . .
H24B H 0.513576 0.179084 0.504853 0.018 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 N1 1.6807(7) . ?
P1 C1 1.7915(8) . ?
P1 C4 1.8006(9) . ?
Si1 C7 1.8673(10) . ?
Si1 C1 1.8685(9) . ?
Si1 C8 1.8752(10) . ?
Si1 C9 1.8759(10) . ?
Si2 C10 1.8611(12) . ?
Si2 C4 1.8634(9) . ?
Si2 C11 1.8686(11) . ?
Si2 C12 1.8709(11) . ?
N1 C13 1.4852(10) . ?
N1 C19 1.4876(10) . ?
C1 C2 1.3771(12) . ?
C2 C3 1.4636(12) . ?
C2 C5 1.5090(12) . ?
C3 C4 1.3734(12) . ?
C3 C6 1.5082(12) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.5255(12) . ?
C13 C18 1.5324(12) . ?
C13 H13 1.0000 . ?
C14 C15 1.5296(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.5227(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.5286(13) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.5318(12) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.5267(12) . ?
C19 C20 1.5344(12) . ?
C19 H19 1.0000 . ?
C20 C21 1.5300(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.5235(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.5280(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.5336(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?

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_3
_geom_angle_publ_flag
N1 P1 C1 113.39(4) . . ?
N1 P1 C4 115.78(4) . . ?
C1 P1 C4 94.32(4) . . ?
C7 Si1 C1 111.03(4) . . ?
C7 Si1 C8 106.44(5) . . ?
C1 Si1 C8 109.70(4) . . ?
C7 Si1 C9 108.85(5) . . ?
C1 Si1 C9 111.19(4) . . ?
C8 Si1 C9 109.52(5) . . ?
C10 Si2 C4 110.70(4) . . ?
C10 Si2 C11 108.13(6) . . ?
C4 Si2 C11 111.24(5) . . ?
C10 Si2 C12 107.25(6) . . ?
C4 Si2 C12 110.88(5) . . ?
C11 Si2 C12 108.51(6) . . ?
C13 N1 C19 113.03(6) . . ?
C13 N1 P1 124.39(5) . . ?
C19 N1 P1 120.82(5) . . ?
C2 C1 P1 106.49(6) . . ?
C2 C1 Si1 125.27(6) . . ?
P1 C1 Si1 123.55(5) . . ?
C1 C2 C3 115.32(8) . . ?
C1 C2 C5 125.29(8) . . ?
C3 C2 C5 119.22(8) . . ?
C4 C3 C2 115.05(7) . . ?
C4 C3 C6 125.20(8) . . ?
C2 C3 C6 119.66(8) . . ?
C3 C4 P1 106.58(6) . . ?
C3 C4 Si2 126.30(7) . . ?
P1 C4 Si2 125.64(5) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
Si2 C10 H10A 109.5 . . ?
Si2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
Si2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
Si2 C11 H11A 109.5 . . ?
Si2 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
Si2 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si2 C12 H12A 109.5 . . ?
Si2 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
Si2 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C14 114.04(7) . . ?
N1 C13 C18 113.15(7) . . ?
C14 C13 C18 109.89(7) . . ?
N1 C13 H13 106.4 . . ?
C14 C13 H13 106.4 . . ?
C18 C13 H13 106.4 . . ?
C13 C14 C15 111.15(7) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
C16 C15 C14 111.56(8) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 108.0 . . ?
C15 C16 C17 110.46(7) . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
C17 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C16 C17 C18 110.96(7) . . ?
C16 C17 H17A 109.4 . . ?
C18 C17 H17A 109.4 . . ?
C16 C17 H17B 109.4 . . ?
C18 C17 H17B 109.4 . . ?
H17A C17 H17B 108.0 . . ?
C17 C18 C13 110.36(7) . . ?
C17 C18 H18A 109.6 . . ?
C13 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C13 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
N1 C19 C24 114.18(7) . . ?
N1 C19 C20 111.75(7) . . ?
C24 C19 C20 108.68(7) . . ?
N1 C19 H19 107.3 . . ?
C24 C19 H19 107.3 . . ?
C20 C19 H19 107.3 . . ?
C21 C20 C19 110.97(7) . . ?
C21 C20 H20A 109.4 . . ?
C19 C20 H20A 109.4 . . ?
C21 C20 H20B 109.4 . . ?
C19 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
C22 C21 C20 111.48(7) . . ?
C22 C21 H21A 109.3 . . ?
C20 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C20 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
C21 C22 C23 110.74(7) . . ?
C21 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C22 C23 C24 111.84(8) . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C19 C24 C23 110.48(7) . . ?
C19 C24 H24A 109.6 . . ?
C23 C24 H24A 109.6 . . ?
C19 C24 H24B 109.6 . . ?
C23 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 P1 N1 C13 -54.43(8) . . . . ?
C4 P1 N1 C13 53.03(8) . . . . ?
C1 P1 N1 C19 141.71(6) . . . . ?
C4 P1 N1 C19 -110.83(7) . . . . ?
N1 P1 C1 C2 134.02(6) . . . . ?
C4 P1 C1 C2 13.50(6) . . . . ?
N1 P1 C1 Si1 -69.21(6) . . . . ?
C4 P1 C1 Si1 170.26(5) . . . . ?
C7 Si1 C1 C2 176.00(8) . . . . ?
C8 Si1 C1 C2 58.64(9) . . . . ?
C9 Si1 C1 C2 -62.65(9) . . . . ?
C7 Si1 C1 P1 23.61(7) . . . . ?
C8 Si1 C1 P1 -93.75(6) . . . . ?
C9 Si1 C1 P1 144.95(5) . . . . ?
P1 C1 C2 C3 -10.51(9) . . . . ?
Si1 C1 C2 C3 -166.76(6) . . . . ?
P1 C1 C2 C5 164.65(8) . . . . ?
Si1 C1 C2 C5 8.40(13) . . . . ?
C1 C2 C3 C4 0.71(11) . . . . ?
C5 C2 C3 C4 -174.77(8) . . . . ?
C1 C2 C3 C6 177.29(8) . . . . ?
C5 C2 C3 C6 1.81(13) . . . . ?
C2 C3 C4 P1 9.44(9) . . . . ?
C6 C3 C4 P1 -166.91(8) . . . . ?
C2 C3 C4 Si2 176.12(6) . . . . ?
C6 C3 C4 Si2 -0.23(13) . . . . ?
N1 P1 C4 C3 -131.76(6) . . . . ?
C1 P1 C4 C3 -13.16(7) . . . . ?
N1 P1 C4 Si2 61.44(6) . . . . ?
C1 P1 C4 Si2 -179.96(6) . . . . ?
C10 Si2 C4 C3 -179.01(8) . . . . ?
C11 Si2 C4 C3 -58.76(9) . . . . ?
C12 Si2 C4 C3 62.09(9) . . . . ?
C10 Si2 C4 P1 -14.77(8) . . . . ?
C11 Si2 C4 P1 105.48(7) . . . . ?
C12 Si2 C4 P1 -133.67(6) . . . . ?
C19 N1 C13 C14 127.13(8) . . . . ?
P1 N1 C13 C14 -37.84(10) . . . . ?
C19 N1 C13 C18 -106.30(8) . . . . ?
P1 N1 C13 C18 88.73(8) . . . . ?
N1 C13 C14 C15 -174.80(7) . . . . ?
C18 C13 C14 C15 56.95(9) . . . . ?
C13 C14 C15 C16 -56.13(10) . . . . ?
C14 C15 C16 C17 55.24(10) . . . . ?
C15 C16 C17 C18 -56.31(10) . . . . ?
C16 C17 C18 C13 58.03(10) . . . . ?
N1 C13 C18 C17 173.34(7) . . . . ?
C14 C13 C18 C17 -57.91(9) . . . . ?
C13 N1 C19 C24 -176.21(7) . . . . ?
P1 N1 C19 C24 -10.64(10) . . . . ?
C13 N1 C19 C20 59.94(9) . . . . ?
P1 N1 C19 C20 -134.49(6) . . . . ?
N1 C19 C20 C21 -173.84(7) . . . . ?
C24 C19 C20 C21 59.27(9) . . . . ?
C19 C20 C21 C22 -57.29(10) . . . . ?
C20 C21 C22 C23 53.73(11) . . . . ?
C21 C22 C23 C24 -53.98(11) . . . . ?
N1 C19 C24 C23 175.51(7) . . . . ?
C20 C19 C24 C23 -59.01(9) . . . . ?
C22 C23 C24 C19 57.41(10) . . . . ?

_refine_diff_density_max         0.481
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.051



####################################################################### 
# 
# 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_15a
_database_code_depnum_ccdc_archive 'CCDC 2363319'
loop_
_audit_author_name
_audit_author_address
'Marc Schmidtmann'
;Carl von Ossietzky Universitaet Oldenburg
Germany
;
_audit_update_record             
;
2024-06-17 deposited with the CCDC.	2024-07-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_structural     GePC4(CH3)2(Si(CH3)3)2(N(C3H7)2)
_chemical_formula_sum            'C18 H38 Ge N P Si2'
_chemical_formula_weight         428.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.4246(9)
_cell_length_b                   18.0809(13)
_cell_length_c                   10.2515(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2303.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9813
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      40.14

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_F_000             912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.504
_shelx_estimated_absorpt_T_min   0.795
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9007
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2016/2 (Sheldrick)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'I\mS microfocus'
_diffrn_measurement_device_type  'Bruker Photon III CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            228190
_diffrn_reflns_av_unetI/netI     0.0091
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.253
_diffrn_reflns_theta_max         40.249
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7412
_reflns_number_gt                6932
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT V8.40A'
_computing_data_reduction        'Bruker SAINT V8.40A'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+0.3500P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7412
_refine_ls_number_parameters     118
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0173
_refine_ls_wR_factor_ref         0.0505
_refine_ls_wR_factor_gt          0.0498
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ge1 Ge 0.12040(2) 0.250000 0.37159(2) 0.01395(2) Uani 1 2 d S T P . .
P1 P 0.26783(2) 0.250000 0.57854(2) 0.01022(3) Uani 1 2 d S T P . .
Si1 Si 0.21951(2) 0.08138(2) 0.48221(2) 0.01644(3) Uani 1 1 d . . . . .
N1 N 0.40055(5) 0.250000 0.61956(5) 0.01315(8) Uani 1 2 d S T P . .
C1 C 0.24775(3) 0.18108(2) 0.44859(4) 0.01268(6) Uani 1 1 d . . . . .
C2 C 0.28264(3) 0.21064(3) 0.32240(4) 0.01441(6) Uani 1 1 d . . . . .
C3 C 0.31818(5) 0.16424(4) 0.20866(5) 0.02228(9) Uani 1 1 d . . . . .
H3A H 0.305493 0.191374 0.127340 0.033 Uiso 1 1 calc R U . . .
H3B H 0.277143 0.117960 0.207484 0.033 Uiso 1 1 calc R U . . .
H3C H 0.395077 0.153138 0.216967 0.033 Uiso 1 1 calc R U . . .
C4 C 0.16256(6) 0.07259(3) 0.65013(6) 0.02533(10) Uani 1 1 d . . . . .
H4A H 0.218309 0.084478 0.714422 0.038 Uiso 1 1 calc R U . . .
H4B H 0.137455 0.021809 0.663931 0.038 Uiso 1 1 calc R U . . .
H4C H 0.102026 0.106877 0.660137 0.038 Uiso 1 1 calc R U . . .
C5 C 0.34368(6) 0.02283(4) 0.47417(7) 0.02959(12) Uani 1 1 d . . . . .
H5A H 0.391933 0.036004 0.546132 0.044 Uiso 1 1 calc R U . . .
H5B H 0.380374 0.031283 0.390878 0.044 Uiso 1 1 calc R U . . .
H5C H 0.323701 -0.029452 0.481303 0.044 Uiso 1 1 calc R U . . .
C6 C 0.11579(6) 0.04485(4) 0.36555(7) 0.02791(12) Uani 1 1 d . . . . .
H6A H 0.101739 -0.007364 0.384732 0.042 Uiso 1 1 calc R U . . .
H6B H 0.142487 0.049634 0.275992 0.042 Uiso 1 1 calc R U . . .
H6C H 0.049039 0.073211 0.375054 0.042 Uiso 1 1 calc R U . . .
C7 C 0.43180(6) 0.250000 0.75849(6) 0.01763(11) Uani 1 2 d S T P . .
H7 H 0.512239 0.250000 0.761787 0.021 Uiso 1 2 calc R U P . .
C8 C 0.39351(6) 0.18065(5) 0.82948(7) 0.03074(13) Uani 1 1 d . . . . .
H8A H 0.314804 0.181236 0.835714 0.046 Uiso 1 1 calc R U . . .
H8B H 0.424576 0.179471 0.917322 0.046 Uiso 1 1 calc R U . . .
H8C H 0.416549 0.136702 0.780996 0.046 Uiso 1 1 calc R U . . .
C9 C 0.48898(5) 0.250000 0.52372(6) 0.01485(9) Uani 1 2 d S T P . .
H9 H 0.454679 0.250001 0.435482 0.018 Uiso 1 2 calc R U P . .
C10 C 0.55817(7) 0.18105(4) 0.53085(10) 0.0409(2) Uani 1 1 d . . . . .
H10A H 0.596552 0.180039 0.614345 0.061 Uiso 1 1 calc R U . . .
H10B H 0.610346 0.181421 0.459155 0.061 Uiso 1 1 calc R U . . .
H10C H 0.512347 0.137127 0.523647 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ge1 C1 2.1633(4) . ?
Ge1 C1 2.1633(4) 7_565 ?
Ge1 C2 2.1964(5) 7_565 ?
Ge1 C2 2.1964(5) . ?
Ge1 P1 2.8029(2) . ?
P1 N1 1.7018(6) . ?
P1 C1 1.8411(4) . ?
P1 C1 1.8412(4) 7_565 ?
Si1 C4 1.8680(7) . ?
Si1 C1 1.8685(5) . ?
Si1 C5 1.8730(6) . ?
Si1 C6 1.8781(6) . ?
N1 C9 1.4739(8) . ?
N1 C7 1.4761(8) . ?
C1 C2 1.4653(6) . ?
C2 C2 1.4233(10) 7_565 ?
C2 C3 1.5028(7) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.5259(8) . ?
C7 C8 1.5259(8) 7_565 ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.5160(8) 7_565 ?
C9 C10 1.5161(8) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?

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_3
_geom_angle_publ_flag
C1 Ge1 C1 70.35(2) . 7_565 ?
C1 Ge1 C2 66.368(17) . 7_565 ?
C1 Ge1 C2 39.271(17) 7_565 7_565 ?
C1 Ge1 C2 39.271(17) . . ?
C1 Ge1 C2 66.370(17) 7_565 . ?
C2 Ge1 C2 37.81(3) 7_565 . ?
C1 Ge1 P1 41.043(12) . . ?
C1 Ge1 P1 41.044(12) 7_565 . ?
C2 Ge1 P1 64.785(13) 7_565 . ?
C2 Ge1 P1 64.785(12) . . ?
N1 P1 C1 108.065(19) . . ?
N1 P1 C1 108.064(19) . 7_565 ?
C1 P1 C1 85.20(3) . 7_565 ?
N1 P1 Ge1 145.114(19) . . ?
C1 P1 Ge1 50.490(14) . . ?
C1 P1 Ge1 50.491(14) 7_565 . ?
C4 Si1 C1 108.86(2) . . ?
C4 Si1 C5 107.73(3) . . ?
C1 Si1 C5 112.49(3) . . ?
C4 Si1 C6 107.28(3) . . ?
C1 Si1 C6 110.53(3) . . ?
C5 Si1 C6 109.77(3) . . ?
C9 N1 C7 116.56(5) . . ?
C9 N1 P1 123.89(4) . . ?
C7 N1 P1 119.55(4) . . ?
C2 C1 P1 110.60(3) . . ?
C2 C1 Si1 124.77(3) . . ?
P1 C1 Si1 123.02(3) . . ?
C2 C1 Ge1 71.58(2) . . ?
P1 C1 Ge1 88.467(18) . . ?
Si1 C1 Ge1 119.06(2) . . ?
C2 C2 C1 111.39(3) 7_565 . ?
C2 C2 C3 123.93(3) 7_565 . ?
C1 C2 C3 124.63(5) . . ?
C2 C2 Ge1 71.093(13) 7_565 . ?
C1 C2 Ge1 69.15(2) . . ?
C3 C2 Ge1 128.95(3) . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
Si1 C4 H4A 109.5 . . ?
Si1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
Si1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si1 C5 H5A 109.5 . . ?
Si1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si1 C6 H6A 109.5 . . ?
Si1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 C8 112.22(4) . . ?
N1 C7 C8 112.22(4) . 7_565 ?
C8 C7 C8 110.52(8) . 7_565 ?
N1 C7 H7 107.2 . . ?
C8 C7 H7 107.2 . . ?
C8 C7 H7 107.2 7_565 . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 112.99(4) . 7_565 ?
N1 C9 C10 112.99(4) . . ?
C10 C9 C10 110.63(9) 7_565 . ?
N1 C9 H9 106.6 . . ?
C10 C9 H9 106.6 7_565 . ?
C10 C9 H9 106.6 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 P1 N1 C9 45.393(16) . . . . ?
C1 P1 N1 C9 -45.395(16) 7_565 . . . ?
Ge1 P1 N1 C9 0.000(0) . . . . ?
C1 P1 N1 C7 -134.607(16) . . . . ?
C1 P1 N1 C7 134.605(16) 7_565 . . . ?
Ge1 P1 N1 C7 180.000(0) . . . . ?
N1 P1 C1 C2 -78.49(3) . . . . ?
C1 P1 C1 C2 28.96(4) 7_565 . . . ?
Ge1 P1 C1 C2 69.66(3) . . . . ?
N1 P1 C1 Si1 87.66(3) . . . . ?
C1 P1 C1 Si1 -164.890(14) 7_565 . . . ?
Ge1 P1 C1 Si1 -124.20(3) . . . . ?
N1 P1 C1 Ge1 -148.144(16) . . . . ?
C1 P1 C1 Ge1 -40.69(2) 7_565 . . . ?
C4 Si1 C1 C2 -173.51(4) . . . . ?
C5 Si1 C1 C2 67.17(5) . . . . ?
C6 Si1 C1 C2 -55.93(5) . . . . ?
C4 Si1 C1 P1 22.32(4) . . . . ?
C5 Si1 C1 P1 -97.00(4) . . . . ?
C6 Si1 C1 P1 139.90(3) . . . . ?
C4 Si1 C1 Ge1 -86.62(3) . . . . ?
C5 Si1 C1 Ge1 154.06(3) . . . . ?
C6 Si1 C1 Ge1 30.96(4) . . . . ?
P1 C1 C2 C2 -22.51(3) . . . 7_565 ?
Si1 C1 C2 C2 171.64(2) . . . 7_565 ?
Ge1 C1 C2 C2 58.558(13) . . . 7_565 ?
P1 C1 C2 C3 155.26(4) . . . . ?
Si1 C1 C2 C3 -10.59(6) . . . . ?
Ge1 C1 C2 C3 -123.67(5) . . . . ?
P1 C1 C2 Ge1 -81.07(2) . . . . ?
Si1 C1 C2 Ge1 113.08(3) . . . . ?
C9 N1 C7 C8 -117.42(5) . . . . ?
P1 N1 C7 C8 62.58(5) . . . . ?
C9 N1 C7 C8 117.42(5) . . . 7_565 ?
P1 N1 C7 C8 -62.58(5) . . . 7_565 ?
C7 N1 C9 C10 -63.28(6) . . . 7_565 ?
P1 N1 C9 C10 116.72(6) . . . 7_565 ?
C7 N1 C9 C10 63.28(6) . . . . ?
P1 N1 C9 C10 -116.72(6) . . . . ?

_refine_diff_density_max         0.567
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.047


