# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_4-Ph2P-C6H4CH2NHSiPh3
_database_code_depnum_ccdc_archive 'CCDC 2384912'
loop_
_audit_author_name
_audit_author_address
'Marie Cordier'
;Institut des Sciences Chimiques de Rennes
France
;
_audit_update_record             
;
2024-09-18 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;
#data_PC04160

#------------------------------------------------------------------------------#
# Date of experiment: 18 mai 2020                                              #
#------------------------------------------------------------------------------#


#------------------------------------------------------------------------------#
#                             CHEMICAL INFORMATION                             #
#------------------------------------------------------------------------------#


_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C37 H32 N P Si'
_chemical_formula_sum            'C37 H32 N P Si'
_chemical_formula_weight         549.69
_chemical_compound_source        'synthesis as described'

#------------------------------------------------------------------------------#
#                            UNIT CELL INFORMATION                             #
#------------------------------------------------------------------------------#


_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4488(11)
_cell_length_b                   17.913(2)
_cell_length_c                   17.982(2)
_cell_angle_alpha                89.561(5)
_cell_angle_beta                 79.782(5)
_cell_angle_gamma                83.183(4)
_cell_volume                     2973.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    9818
_cell_measurement_theta_min      2.3019
_cell_measurement_theta_max      27.5177
_cell_measurement_wavelength     0.710730


#------------------------------------------------------------------------------#
#                              ORIENTATION MATRIX                              #
#------------------------------------------------------------------------------#

_diffrn_orient_matrix_UB_11      -0.0423556
_diffrn_orient_matrix_UB_21      -0.0002298
_diffrn_orient_matrix_UB_31      0.0996859
_diffrn_orient_matrix_UB_12      0.0272225
_diffrn_orient_matrix_UB_22      0.0490036
_diffrn_orient_matrix_UB_32      0.0043946
_diffrn_orient_matrix_UB_13      -0.0411951
_diffrn_orient_matrix_UB_23      0.0263161
_diffrn_orient_matrix_UB_33      -0.0283565


#------------------------------------------------------------------------------#
#                             CRYSTAL INFORMATION                              #
#------------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1160
_exptl_special_details           
;
 ?
;

#------------------------------------------------------------------------------#
#                            ABSORPTION CORRECTION                             #
#------------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_T_max  0.984

#------------------------------------------------------------------------------#
#                               DATA COLLECTION                                #
#------------------------------------------------------------------------------#

_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_detector                 '(CMOS) PHOTON 100'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_ambient_temperature      150
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_source_current           1.0
_diffrn_source_voltage           50.0
_diffrn_reflns_av_r_equivalents  ?
_diffrn_reflns_av_uneti/neti     0.0836
_diffrn_reflns_number            11213
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.206
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_reflns_number_total             11213
_reflns_number_gt                9426
_reflns_threshold_expression     >2sigma(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.
;

# start Validation Reply Form
_vrf_PLAT084_4-Ph2P-C6H4CH2NHSiPh3 
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.39 Report
RESPONSE: the crystal is twinned. The twin is taken into accound in the model
with a BASF value of 0.40.
;
# end Validation Reply Form

#------------------------------------------------------------------------------#
#                            COMPUTER PROGRAMS USED                            #
#------------------------------------------------------------------------------#

_computing_data_collection       'SAINT (Bruker, 2014)'
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_structure_solution    'SHELXT (G. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_molecular_graphics    
'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
_computing_publication_material  
'CRYSCALC (T. Roisnel, local program, ver. 2020)'

#------------------------------------------------------------------------------#
#                            REFINEMENT INFORMATION                            #
#------------------------------------------------------------------------------#

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1025P)²+27.5752P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11213
_refine_ls_number_parameters     578
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.1424
_refine_ls_wR_factor_ref         0.3868
_refine_ls_wR_factor_gt          0.3788
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_restrained_S_all      1.189
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.018
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.186

#------------------------------------------------------------------------------#
#               ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS               #
#------------------------------------------------------------------------------#

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

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 0.1874(2) -0.11880(12) 0.59387(12) 0.0231(5) Uani 1 1 d . . . . .
Si1 Si 0.1680(2) 0.33828(13) 0.73395(12) 0.0210(5) Uani 1 1 d . . . . .
N1 N 0.1887(8) 0.2417(4) 0.7274(4) 0.0280(16) Uani 1 1 d . . . . .
H1N H 0.134915 0.215812 0.760650 0.034 Uiso 1 1 calc R U . . .
C1 C -0.0109(5) -0.1219(3) 0.6058(3) 0.0232(17) Uani 1 1 d G . . . .
C2 C -0.0913(6) -0.1113(4) 0.6783(2) 0.034(2) Uani 1 1 d G . . . .
H2 H -0.045169 -0.100531 0.719160 0.041 Uiso 1 1 calc R U . . .
C3 C -0.2393(6) -0.1164(4) 0.6911(3) 0.044(3) Uani 1 1 d G . . . .
H3 H -0.294257 -0.109175 0.740682 0.053 Uiso 1 1 calc R U . . .
C4 C -0.3069(5) -0.1322(4) 0.6314(3) 0.039(2) Uani 1 1 d G . . . .
H4 H -0.408001 -0.135714 0.640113 0.047 Uiso 1 1 calc R U . . .
C5 C -0.2265(6) -0.1428(4) 0.5589(3) 0.041(2) Uani 1 1 d G . . . .
H5 H -0.272658 -0.153610 0.518021 0.049 Uiso 1 1 calc R U . . .
C6 C -0.0785(6) -0.1377(4) 0.5461(2) 0.0293(19) Uani 1 1 d G . . . .
H6 H -0.023569 -0.144966 0.496497 0.035 Uiso 1 1 calc R U . . .
C7 C 0.2456(6) -0.1352(3) 0.4916(2) 0.0215(17) Uani 1 1 d G . . . .
C8 C 0.2964(6) -0.2094(3) 0.4703(3) 0.0283(19) Uani 1 1 d G . . . .
H8 H 0.307701 -0.246217 0.507713 0.034 Uiso 1 1 calc R U . . .
C9 C 0.3308(7) -0.2296(2) 0.3941(3) 0.032(2) Uani 1 1 d G . . . .
H9 H 0.365519 -0.280286 0.379580 0.039 Uiso 1 1 calc R U . . .
C10 C 0.3143(7) -0.1757(3) 0.3393(2) 0.031(2) Uani 1 1 d G . . . .
H10 H 0.337772 -0.189550 0.287306 0.038 Uiso 1 1 calc R U . . .
C11 C 0.2635(6) -0.1016(3) 0.3606(2) 0.030(2) Uani 1 1 d G . . . .
H11 H 0.252207 -0.064745 0.323164 0.036 Uiso 1 1 calc R U . . .
C12 C 0.2291(6) -0.0813(2) 0.4367(3) 0.0267(19) Uani 1 1 d G . . . .
H12 H 0.194388 -0.030674 0.451298 0.032 Uiso 1 1 calc R U . . .
C13 C 0.2060(5) -0.0173(2) 0.6064(3) 0.0241(18) Uani 1 1 d G . . . .
C14 C 0.3442(5) 0.0040(3) 0.5862(3) 0.0268(19) Uani 1 1 d G . . . .
H14 H 0.420384 -0.030230 0.559482 0.032 Uiso 1 1 calc R U . . .
C15 C 0.3709(4) 0.0755(3) 0.6051(3) 0.0288(19) Uani 1 1 d G . . . .
H15 H 0.465421 0.090075 0.591300 0.035 Uiso 1 1 calc R U . . .
C16 C 0.2595(5) 0.1256(2) 0.6442(3) 0.0229(17) Uani 1 1 d G . . . .
C17 C 0.1212(5) 0.1043(3) 0.6644(3) 0.0280(19) Uani 1 1 d G . . . .
H17 H 0.045051 0.138518 0.691093 0.034 Uiso 1 1 calc R U . . .
C18 C 0.0945(4) 0.0328(3) 0.6455(3) 0.0267(18) Uani 1 1 d G . . . .
H18 H 0.000011 0.018213 0.659276 0.032 Uiso 1 1 calc R U . . .
C19 C 0.2953(10) 0.2022(5) 0.6669(6) 0.034(2) Uani 1 1 d . . . . .
H19A H 0.390567 0.195159 0.683322 0.041 Uiso 1 1 calc R U . . .
H19B H 0.304661 0.234453 0.621770 0.041 Uiso 1 1 calc R U . . .
C20 C 0.3519(4) 0.3737(3) 0.7258(3) 0.0216(17) Uani 1 1 d G . . . .
C21 C 0.4436(5) 0.3371(3) 0.7705(3) 0.0243(17) Uani 1 1 d G . . . .
H21 H 0.411941 0.297871 0.802819 0.029 Uiso 1 1 calc R U . . .
C22 C 0.5816(5) 0.3577(3) 0.7678(3) 0.0280(19) Uani 1 1 d G . . . .
H22 H 0.644262 0.332678 0.798360 0.034 Uiso 1 1 calc R U . . .
C23 C 0.6279(4) 0.4151(3) 0.7205(3) 0.0250(18) Uani 1 1 d G . . . .
H23 H 0.722175 0.429214 0.718673 0.030 Uiso 1 1 calc R U . . .
C24 C 0.5361(5) 0.4518(3) 0.6758(3) 0.0250(18) Uani 1 1 d G . . . .
H24 H 0.567768 0.490944 0.643445 0.030 Uiso 1 1 calc R U . . .
C25 C 0.3981(5) 0.4311(3) 0.6784(3) 0.0242(18) Uani 1 1 d G . . . .
H25 H 0.335446 0.456139 0.647903 0.029 Uiso 1 1 calc R U . . .
C26 C 0.0570(5) 0.3641(3) 0.8313(2) 0.0212(17) Uani 1 1 d G . . . .
C27 C 0.1146(5) 0.3931(4) 0.8893(3) 0.034(2) Uani 1 1 d G . . . .
H27 H 0.212523 0.403264 0.880570 0.041 Uiso 1 1 calc R U . . .
C28 C 0.0289(6) 0.4071(4) 0.9602(3) 0.041(3) Uani 1 1 d G . . . .
H28 H 0.068297 0.426905 0.999831 0.049 Uiso 1 1 calc R U . . .
C29 C -0.1144(6) 0.3922(4) 0.9730(2) 0.042(3) Uani 1 1 d G . . . .
H29 H -0.172929 0.401774 1.021379 0.050 Uiso 1 1 calc R U . . .
C30 C -0.1720(5) 0.3632(4) 0.9149(3) 0.045(3) Uani 1 1 d G . . . .
H30 H -0.269931 0.353003 0.923667 0.054 Uiso 1 1 calc R U . . .
C31 C -0.0863(6) 0.3492(4) 0.8441(3) 0.034(2) Uani 1 1 d G . . . .
H31 H -0.125708 0.329361 0.804406 0.041 Uiso 1 1 calc R U . . .
C32 C 0.0652(6) 0.3787(3) 0.6579(3) 0.0245(18) Uani 1 1 d G . . . .
C33 C 0.0256(7) 0.4558(3) 0.6553(3) 0.0291(19) Uani 1 1 d G . . . .
H33 H 0.055172 0.488511 0.689377 0.035 Uiso 1 1 calc R U . . .
C34 C -0.0573(7) 0.4849(3) 0.6029(3) 0.036(2) Uani 1 1 d G . . . .
H34 H -0.084417 0.537623 0.601158 0.043 Uiso 1 1 calc R U . . .
C35 C -0.1006(7) 0.4370(4) 0.5531(3) 0.041(3) Uani 1 1 d G . . . .
H35 H -0.157315 0.456944 0.517293 0.049 Uiso 1 1 calc R U . . .
C36 C -0.0610(8) 0.3599(3) 0.5557(3) 0.046(3) Uani 1 1 d G . . . .
H36 H -0.090624 0.327153 0.521645 0.055 Uiso 1 1 calc R U . . .
C37 C 0.0219(7) 0.3307(2) 0.6081(3) 0.036(2) Uani 1 1 d G . . . .
H37 H 0.048965 0.278039 0.609864 0.043 Uiso 1 1 calc R U . . .
P2 P 0.5764(3) -0.13088(12) 0.13271(12) 0.0228(5) Uani 1 1 d . . . . .
Si2 Si 0.7148(2) 0.31455(12) 0.24213(12) 0.0178(5) Uani 1 1 d . . . . .
N2 N 0.7265(8) 0.2184(4) 0.2360(4) 0.0228(15) Uani 1 1 d . . . . .
H2N H 0.680570 0.195139 0.274496 0.027 Uiso 1 1 calc R U . . .
C38 C 0.3815(5) -0.1063(3) 0.1289(3) 0.0257(18) Uani 1 1 d G . . . .
C39 C 0.3134(6) -0.0329(3) 0.1358(4) 0.036(2) Uani 1 1 d G . . . .
H39 H 0.368151 0.007583 0.139672 0.043 Uiso 1 1 calc R U . . .
C40 C 0.1651(7) -0.0188(3) 0.1372(4) 0.044(3) Uani 1 1 d G . . . .
H40 H 0.118494 0.031343 0.141921 0.053 Uiso 1 1 calc R U . . .
C41 C 0.0849(5) -0.0781(4) 0.1316(4) 0.050(3) Uani 1 1 d G . . . .
H41 H -0.016484 -0.068476 0.132468 0.060 Uiso 1 1 calc R U . . .
C42 C 0.1530(7) -0.1515(4) 0.1246(5) 0.060(4) Uani 1 1 d G . . . .
H42 H 0.098195 -0.192055 0.120766 0.073 Uiso 1 1 calc R U . . .
C43 C 0.3013(7) -0.1656(3) 0.1233(4) 0.044(3) Uani 1 1 d G . . . .
H43 H 0.347852 -0.215816 0.118517 0.053 Uiso 1 1 calc R U . . .
C44 C 0.6520(6) -0.1613(3) 0.0343(2) 0.0272(19) Uani 1 1 d G . . . .
C45 C 0.5831(5) -0.1406(3) -0.0262(3) 0.0255(18) Uani 1 1 d G . . . .
H45 H 0.491863 -0.110410 -0.017693 0.031 Uiso 1 1 calc R U . . .
C46 C 0.6477(6) -0.1640(3) -0.0991(2) 0.033(2) Uani 1 1 d G . . . .
H46 H 0.600632 -0.149829 -0.140468 0.039 Uiso 1 1 calc R U . . .
C47 C 0.7813(7) -0.2081(4) -0.1116(3) 0.045(3) Uani 1 1 d G . . . .
H47 H 0.825412 -0.224091 -0.161424 0.054 Uiso 1 1 calc R U . . .
C48 C 0.8502(5) -0.2288(4) -0.0511(3) 0.043(3) Uani 1 1 d G . . . .
H48 H 0.941426 -0.258934 -0.059605 0.052 Uiso 1 1 calc R U . . .
C49 C 0.7856(6) -0.2054(3) 0.0218(3) 0.033(2) Uani 1 1 d G . . . .
H49 H 0.832660 -0.219516 0.063171 0.040 Uiso 1 1 calc R U . . .
C50 C 0.6427(6) -0.0374(2) 0.1383(3) 0.0214(16) Uani 1 1 d G . . . .
C51 C 0.7220(6) -0.0030(3) 0.0779(2) 0.0239(18) Uani 1 1 d G . . . .
H51 H 0.741596 -0.026104 0.029151 0.029 Uiso 1 1 calc R U . . .
C52 C 0.7725(6) 0.0651(3) 0.0887(2) 0.0240(18) Uani 1 1 d G . . . .
H52 H 0.826734 0.088630 0.047418 0.029 Uiso 1 1 calc R U . . .
C53 C 0.7438(6) 0.0989(2) 0.1600(3) 0.0208(16) Uani 1 1 d G . . . .
C54 C 0.6646(6) 0.0645(3) 0.2204(2) 0.0250(18) Uani 1 1 d G . . . .
H54 H 0.644943 0.087578 0.269162 0.030 Uiso 1 1 calc R U . . .
C55 C 0.6140(6) -0.0037(3) 0.2096(2) 0.0237(17) Uani 1 1 d G . . . .
H55 H 0.559803 -0.027156 0.250896 0.028 Uiso 1 1 calc R U . . .
C56 C 0.8068(9) 0.1716(5) 0.1716(5) 0.0261(18) Uani 1 1 d . . . . .
H56A H 0.907955 0.158791 0.179306 0.031 Uiso 1 1 calc R U . . .
H56B H 0.809137 0.201489 0.125018 0.031 Uiso 1 1 calc R U . . .
C57 C 0.6150(6) 0.3573(3) 0.1661(3) 0.0192(16) Uani 1 1 d G . . . .
C58 C 0.5909(6) 0.4351(3) 0.1608(3) 0.0266(18) Uani 1 1 d G . . . .
H58 H 0.629841 0.466222 0.192627 0.032 Uiso 1 1 calc R U . . .
C59 C 0.5097(7) 0.4673(2) 0.1089(3) 0.031(2) Uani 1 1 d G . . . .
H59 H 0.493159 0.520496 0.105323 0.037 Uiso 1 1 calc R U . . .
C60 C 0.4526(6) 0.4218(3) 0.0624(3) 0.031(2) Uani 1 1 d G . . . .
H60 H 0.397122 0.443845 0.026922 0.038 Uiso 1 1 calc R U . . .
C61 C 0.4768(6) 0.3440(3) 0.0677(3) 0.030(2) Uani 1 1 d G . . . .
H61 H 0.437766 0.312921 0.035825 0.036 Uiso 1 1 calc R U . . .
C62 C 0.5579(6) 0.3118(2) 0.1195(3) 0.0257(18) Uani 1 1 d G . . . .
H62 H 0.574448 0.258646 0.123128 0.031 Uiso 1 1 calc R U . . .
C63 C 0.8998(4) 0.3488(3) 0.2350(3) 0.0227(17) Uani 1 1 d G . . . .
C64 C 0.9856(6) 0.3166(3) 0.2849(3) 0.0271(18) Uani 1 1 d G . . . .
H64 H 0.949436 0.281166 0.320702 0.033 Uiso 1 1 calc R U . . .
C65 C 1.1242(5) 0.3364(3) 0.2823(3) 0.036(2) Uani 1 1 d G . . . .
H65 H 1.182870 0.314388 0.316408 0.043 Uiso 1 1 calc R U . . .
C66 C 1.1771(4) 0.3883(4) 0.2299(3) 0.037(2) Uani 1 1 d G . . . .
H66 H 1.271867 0.401782 0.228189 0.044 Uiso 1 1 calc R U . . .
C67 C 1.0913(6) 0.4205(3) 0.1801(3) 0.033(2) Uani 1 1 d G . . . .
H67 H 1.127432 0.455955 0.144265 0.040 Uiso 1 1 calc R U . . .
C68 C 0.9526(5) 0.4007(3) 0.1826(3) 0.0287(19) Uani 1 1 d G . . . .
H68 H 0.893997 0.422734 0.148558 0.034 Uiso 1 1 calc R U . . .
C69 C 0.6033(5) 0.3392(3) 0.3401(2) 0.0193(16) Uani 1 1 d G . . . .
C70 C 0.4683(6) 0.3135(3) 0.3571(3) 0.032(2) Uani 1 1 d G . . . .
H70 H 0.435890 0.284382 0.320947 0.038 Uiso 1 1 calc R U . . .
C71 C 0.3808(5) 0.3303(4) 0.4270(3) 0.034(2) Uani 1 1 d G . . . .
H71 H 0.288533 0.312743 0.438592 0.040 Uiso 1 1 calc R U . . .
C72 C 0.4283(5) 0.3729(4) 0.4799(2) 0.030(2) Uani 1 1 d G . . . .
H72 H 0.368425 0.384444 0.527664 0.036 Uiso 1 1 calc R U . . .
C73 C 0.5632(6) 0.3987(3) 0.4629(3) 0.030(2) Uani 1 1 d G . . . .
H73 H 0.595675 0.427784 0.499092 0.036 Uiso 1 1 calc R U . . .
C74 C 0.6508(4) 0.3818(3) 0.3930(3) 0.0208(16) Uani 1 1 d G . . . .
H74 H 0.743035 0.399424 0.381447 0.025 Uiso 1 1 calc R U . . .



#------------------------------------------------------------------------------#
#                              MOLECULAR GEOMETRY                              #
#------------------------------------------------------------------------------#

_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 C7 1.840(4) . ?
P1 C1 1.855(5) . ?
P1 C13 1.866(4) . ?
Si1 N1 1.720(8) . ?
Si1 C20 1.900(4) . ?
Si1 C26 1.903(4) . ?
Si1 C32 1.904(4) . ?
N1 C19 1.468(11) . ?
N1 H1N 0.8800 . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 H4 0.9500 . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C8 1.3900 . ?
C7 C12 1.3900 . ?
C8 C9 1.3900 . ?
C8 H8 0.9500 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.3900 . ?
C13 C18 1.3900 . ?
C14 C15 1.3900 . ?
C14 H14 0.9500 . ?
C15 C16 1.3900 . ?
C15 H15 0.9500 . ?
C16 C17 1.3900 . ?
C16 C19 1.527(9) . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C21 C22 1.3900 . ?
C21 H21 0.9500 . ?
C22 C23 1.3900 . ?
C22 H22 0.9500 . ?
C23 C24 1.3900 . ?
C23 H23 0.9500 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 C31 1.3900 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 C29 1.3900 . ?
C28 H28 0.9500 . ?
C29 C30 1.3900 . ?
C29 H29 0.9500 . ?
C30 C31 1.3900 . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 C34 1.3900 . ?
C33 H33 0.9500 . ?
C34 C35 1.3900 . ?
C34 H34 0.9500 . ?
C35 C36 1.3900 . ?
C35 H35 0.9500 . ?
C36 C37 1.3900 . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
P2 C44 1.847(4) . ?
P2 C38 1.855(5) . ?
P2 C50 1.865(4) . ?
Si2 N2 1.715(7) . ?
Si2 C57 1.902(4) . ?
Si2 C63 1.903(4) . ?
Si2 C69 1.911(4) . ?
N2 C56 1.473(10) . ?
N2 H2N 0.8800 . ?
C38 C39 1.3900 . ?
C38 C43 1.3900 . ?
C39 C40 1.3900 . ?
C39 H39 0.9500 . ?
C40 C41 1.3900 . ?
C40 H40 0.9500 . ?
C41 C42 1.3900 . ?
C41 H41 0.9500 . ?
C42 C43 1.3900 . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.3900 . ?
C44 C49 1.3900 . ?
C45 C46 1.3900 . ?
C45 H45 0.9500 . ?
C46 C47 1.3900 . ?
C46 H46 0.9500 . ?
C47 C48 1.3900 . ?
C47 H47 0.9500 . ?
C48 C49 1.3900 . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C50 C51 1.3900 . ?
C50 C55 1.3900 . ?
C51 C52 1.3900 . ?
C51 H51 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 C56 1.524(10) . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 H55 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.3900 . ?
C57 C62 1.3900 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 C61 1.3900 . ?
C60 H60 0.9500 . ?
C61 C62 1.3900 . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 C68 1.3900 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 C67 1.3900 . ?
C66 H66 0.9500 . ?
C67 C68 1.3900 . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C69 C70 1.3900 . ?
C69 C74 1.3900 . ?
C70 C71 1.3900 . ?
C70 H70 0.9500 . ?
C71 C72 1.3900 . ?
C71 H71 0.9500 . ?
C72 C73 1.3900 . ?
C72 H72 0.9500 . ?
C73 C74 1.3900 . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?

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
C7 P1 C1 102.1(3) . . ?
C7 P1 C13 103.5(3) . . ?
C1 P1 C13 104.3(3) . . ?
N1 Si1 C20 110.1(3) . . ?
N1 Si1 C26 106.4(3) . . ?
C20 Si1 C26 109.3(3) . . ?
N1 Si1 C32 109.1(3) . . ?
C20 Si1 C32 112.0(3) . . ?
C26 Si1 C32 109.7(3) . . ?
C19 N1 Si1 120.5(6) . . ?
C19 N1 H1N 119.7 . . ?
Si1 N1 H1N 119.7 . . ?
C2 C1 C6 120.0 . . ?
C2 C1 P1 117.5(3) . . ?
C6 C1 P1 122.4(3) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C4 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C8 C7 C12 120.0 . . ?
C8 C7 P1 115.0(3) . . ?
C12 C7 P1 124.7(3) . . ?
C9 C8 C7 120.0 . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 120.0 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 120.0 . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C14 C13 C18 120.0 . . ?
C14 C13 P1 116.8(3) . . ?
C18 C13 P1 122.3(3) . . ?
C13 C14 C15 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.0 . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 C19 121.8(4) . . ?
C15 C16 C19 118.2(5) . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 120.0 . . ?
C17 C18 H18 120.0 . . ?
C13 C18 H18 120.0 . . ?
N1 C19 C16 115.0(7) . . ?
N1 C19 H19A 108.5 . . ?
C16 C19 H19A 108.5 . . ?
N1 C19 H19B 108.5 . . ?
C16 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C21 C20 C25 120.0 . . ?
C21 C20 Si1 115.3(3) . . ?
C25 C20 Si1 124.7(3) . . ?
C20 C21 C22 120.0 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C20 120.0 . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C27 C26 C31 120.0 . . ?
C27 C26 Si1 123.1(3) . . ?
C31 C26 Si1 116.8(3) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C29 120.0 . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C30 C29 C28 120.0 . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C26 120.0 . . ?
C30 C31 H31 120.0 . . ?
C26 C31 H31 120.0 . . ?
C33 C32 C37 120.0 . . ?
C33 C32 Si1 119.9(3) . . ?
C37 C32 Si1 120.0(3) . . ?
C34 C33 C32 120.0 . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C35 C34 C33 120.0 . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 120.0 . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 C32 120.0 . . ?
C36 C37 H37 120.0 . . ?
C32 C37 H37 120.0 . . ?
C44 P2 C38 102.0(3) . . ?
C44 P2 C50 102.5(3) . . ?
C38 P2 C50 103.4(3) . . ?
N2 Si2 C57 109.0(3) . . ?
N2 Si2 C63 112.2(3) . . ?
C57 Si2 C63 111.4(2) . . ?
N2 Si2 C69 104.5(3) . . ?
C57 Si2 C69 110.2(3) . . ?
C63 Si2 C69 109.3(2) . . ?
C56 N2 Si2 125.6(6) . . ?
C56 N2 H2N 117.2 . . ?
Si2 N2 H2N 117.2 . . ?
C39 C38 C43 120.0 . . ?
C39 C38 P2 122.9(3) . . ?
C43 C38 P2 117.0(3) . . ?
C40 C39 C38 120.0 . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C40 C41 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 H40 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 C38 120.0 . . ?
C42 C43 H43 120.0 . . ?
C38 C43 H43 120.0 . . ?
C45 C44 C49 120.0 . . ?
C45 C44 P2 123.0(3) . . ?
C49 C44 P2 117.0(3) . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C46 C47 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 H46 120.0 . . ?
C48 C47 C46 120.0 . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C49 C48 C47 120.0 . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C44 120.0 . . ?
C48 C49 H49 120.0 . . ?
C44 C49 H49 120.0 . . ?
C51 C50 C55 120.0 . . ?
C51 C50 P2 124.4(3) . . ?
C55 C50 P2 115.5(3) . . ?
C50 C51 C52 120.0 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C53 C52 C51 120.0 . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.0 . . ?
C52 C53 C56 119.2(4) . . ?
C54 C53 C56 120.7(4) . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
C54 C55 C50 120.0 . . ?
C54 C55 H55 120.0 . . ?
C50 C55 H55 120.0 . . ?
N2 C56 C53 114.5(7) . . ?
N2 C56 H56A 108.6 . . ?
C53 C56 H56A 108.6 . . ?
N2 C56 H56B 108.6 . . ?
C53 C56 H56B 108.6 . . ?
H56A C56 H56B 107.6 . . ?
C58 C57 C62 120.0 . . ?
C58 C57 Si2 119.3(3) . . ?
C62 C57 Si2 120.6(3) . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 H58 120.0 . . ?
C60 C59 C58 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C57 120.0 . . ?
C61 C62 H62 120.0 . . ?
C57 C62 H62 120.0 . . ?
C64 C63 C68 120.0 . . ?
C64 C63 Si2 115.8(3) . . ?
C68 C63 Si2 124.1(3) . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 C63 120.0 . . ?
C67 C68 H68 120.0 . . ?
C63 C68 H68 120.0 . . ?
C70 C69 C74 120.0 . . ?
C70 C69 Si2 117.0(3) . . ?
C74 C69 Si2 123.0(3) . . ?
C69 C70 C71 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 C72 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 H71 120.0 . . ?
C73 C72 C71 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C73 C74 120.0 . . ?
C72 C73 H73 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C74 C69 120.0 . . ?
C73 C74 H74 120.0 . . ?
C69 C74 H74 120.0 . . ?

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
C20 Si1 N1 C19 -48.0(8) . . . . ?
C26 Si1 N1 C19 -166.3(7) . . . . ?
C32 Si1 N1 C19 75.3(7) . . . . ?
C7 P1 C1 C2 180.0(3) . . . . ?
C13 P1 C1 C2 -72.5(4) . . . . ?
C7 P1 C1 C6 3.0(4) . . . . ?
C13 P1 C1 C6 110.5(4) . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
P1 C1 C2 C3 -177.1(4) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
P1 C1 C6 C5 177.0(5) . . . . ?
C1 P1 C7 C8 -96.1(3) . . . . ?
C13 P1 C7 C8 155.8(3) . . . . ?
C1 P1 C7 C12 77.7(4) . . . . ?
C13 P1 C7 C12 -30.5(4) . . . . ?
C12 C7 C8 C9 0.0 . . . . ?
P1 C7 C8 C9 174.1(4) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C7 0.0 . . . . ?
C8 C7 C12 C11 0.0 . . . . ?
P1 C7 C12 C11 -173.5(5) . . . . ?
C7 P1 C13 C14 -61.6(4) . . . . ?
C1 P1 C13 C14 -168.0(3) . . . . ?
C7 P1 C13 C18 129.1(3) . . . . ?
C1 P1 C13 C18 22.6(4) . . . . ?
C18 C13 C14 C15 0.0 . . . . ?
P1 C13 C14 C15 -169.6(4) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C14 C15 C16 C19 177.3(7) . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C19 C16 C17 C18 -177.2(7) . . . . ?
C16 C17 C18 C13 0.0 . . . . ?
C14 C13 C18 C17 0.0 . . . . ?
P1 C13 C18 C17 169.0(4) . . . . ?
Si1 N1 C19 C16 -153.1(6) . . . . ?
C17 C16 C19 N1 16.2(11) . . . . ?
C15 C16 C19 N1 -161.0(6) . . . . ?
C25 C20 C21 C22 0.0 . . . . ?
Si1 C20 C21 C22 178.9(4) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C20 0.0 . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
Si1 C20 C25 C24 -178.8(4) . . . . ?
C31 C26 C27 C28 0.0 . . . . ?
Si1 C26 C27 C28 -176.8(5) . . . . ?
C26 C27 C28 C29 0.0 . . . . ?
C27 C28 C29 C30 0.0 . . . . ?
C28 C29 C30 C31 0.0 . . . . ?
C29 C30 C31 C26 0.0 . . . . ?
C27 C26 C31 C30 0.0 . . . . ?
Si1 C26 C31 C30 177.0(4) . . . . ?
C37 C32 C33 C34 0.0 . . . . ?
Si1 C32 C33 C34 -175.9(4) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C36 C37 C32 0.0 . . . . ?
C33 C32 C37 C36 0.0 . . . . ?
Si1 C32 C37 C36 175.9(4) . . . . ?
C57 Si2 N2 C56 64.5(7) . . . . ?
C63 Si2 N2 C56 -59.4(7) . . . . ?
C69 Si2 N2 C56 -177.7(6) . . . . ?
C44 P2 C38 C39 -110.9(4) . . . . ?
C50 P2 C38 C39 -4.8(4) . . . . ?
C44 P2 C38 C43 72.9(4) . . . . ?
C50 P2 C38 C43 179.1(3) . . . . ?
C43 C38 C39 C40 0.0 . . . . ?
P2 C38 C39 C40 -176.0(5) . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C43 0.0 . . . . ?
C41 C42 C43 C38 0.0 . . . . ?
C39 C38 C43 C42 0.0 . . . . ?
P2 C38 C43 C42 176.2(4) . . . . ?
C38 P2 C44 C45 21.2(4) . . . . ?
C50 P2 C44 C45 -85.7(4) . . . . ?
C38 P2 C44 C49 -160.3(3) . . . . ?
C50 P2 C44 C49 92.9(4) . . . . ?
C49 C44 C45 C46 0.0 . . . . ?
P2 C44 C45 C46 178.5(5) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C44 0.0 . . . . ?
C45 C44 C49 C48 0.0 . . . . ?
P2 C44 C49 C48 -178.6(5) . . . . ?
C44 P2 C50 C51 3.2(4) . . . . ?
C38 P2 C50 C51 -102.6(4) . . . . ?
C44 P2 C50 C55 -173.8(3) . . . . ?
C38 P2 C50 C55 80.4(3) . . . . ?
C55 C50 C51 C52 0.0 . . . . ?
P2 C50 C51 C52 -176.8(4) . . . . ?
C50 C51 C52 C53 0.0 . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
C51 C52 C53 C56 176.9(6) . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C56 C53 C54 C55 -176.8(6) . . . . ?
C53 C54 C55 C50 0.0 . . . . ?
C51 C50 C55 C54 0.0 . . . . ?
P2 C50 C55 C54 177.1(4) . . . . ?
Si2 N2 C56 C53 -150.5(6) . . . . ?
C52 C53 C56 N2 156.0(5) . . . . ?
C54 C53 C56 N2 -27.2(9) . . . . ?
C62 C57 C58 C59 0.0 . . . . ?
Si2 C57 C58 C59 -175.7(4) . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C61 0.0 . . . . ?
C59 C60 C61 C62 0.0 . . . . ?
C60 C61 C62 C57 0.0 . . . . ?
C58 C57 C62 C61 0.0 . . . . ?
Si2 C57 C62 C61 175.6(4) . . . . ?
C68 C63 C64 C65 0.0 . . . . ?
Si2 C63 C64 C65 178.0(4) . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C67 0.0 . . . . ?
C65 C66 C67 C68 0.0 . . . . ?
C66 C67 C68 C63 0.0 . . . . ?
C64 C63 C68 C67 0.0 . . . . ?
Si2 C63 C68 C67 -177.8(4) . . . . ?
C74 C69 C70 C71 0.0 . . . . ?
Si2 C69 C70 C71 -179.1(4) . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C74 0.0 . . . . ?
C72 C73 C74 C69 0.0 . . . . ?
C70 C69 C74 C73 0.0 . . . . ?
Si2 C69 C74 C73 179.0(4) . . . . ?

#------------------------------------------------------------------------------#
#                                EMBEDDED FILES                                #
#------------------------------------------------------------------------------#
#                                                                              #

#...............................................................................
# .RES SHELXL file: job_tw.res
#...............................................................................



# ............... End of .RES file ........................................... #
#------------------------------------------------------------------------------#

#...............................................................................
# .HKL SHELXL file: job_tw.hkl
#...............................................................................



# ............... End of .HKL file ........................................... #
#------------------------------------------------------------------------------#

#------------------------------------------------------------------------------#
#===END OF CIF FILE FOR COMPOUND 1 (PC04160)                                   #
#------------------------------------------------------------------------------#
#                                                                              #
################################################################################


####################################################################### 
# 
# 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_0138alb
_database_code_depnum_ccdc_archive 'CCDC 2384976'
loop_
_audit_author_name
_audit_author_address
'Albert Soran'
;Babes Bolyai University
Romania
;
_audit_update_record             
;
2024-09-18 deposited with the CCDC.	2024-12-05 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C18 H17 P Si'
_chemical_formula_sum            'C18 H17 P Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         292.37

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   10.8294(9)
_cell_length_b                   8.7426(7)
_cell_length_c                   16.9192(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.869(3)
_cell_angle_gamma                90
_cell_volume                     1601.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1267
_cell_measurement_theta_min      2.62
_cell_measurement_theta_max      25.73
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             616

_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;

Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.719
_exptl_absorpt_correction_T_max  0.746

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Mo--I\mS 3.0 microfocus source'
_diffrn_source_type              ?
_diffrn_source_power             ?
_diffrn_source_current           ?
_diffrn_source_voltage           ?

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror optics'

_diffrn_measurement_device       'Bruker D8 VENTURE dual wavelength Mo/Cu'
_diffrn_measurement_device_type  'three-circle diffractometer'
_diffrn_measurement_method       'φ and ω scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            24922
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0156
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             3981
_reflns_number_gt                3654
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0213
_refine_ls_wR_factor_gt          0.0541
_refine_ls_wR_factor_ref         0.0560
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_number_reflns         3981
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0249P)²+0.3302P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.315
_refine_diff_density_min         -0.203
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX5 2023.9-2'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1503)'
_computing_publication_material  'Bruker APEX5 2023.9-2'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P P1 0.20288(2) 0.63140(2) 0.45419(2) 0.01673(6) Uani d . . . 1 . .
Si Si1 0.41666(3) 0.71795(3) 0.81629(2) 0.02734(7) Uani d . . . 1 . .
C C1 0.25919(7) 0.64429(9) 0.55692(4) 0.01656(15) Uani d . . . 1 . .
C C2 0.23352(8) 0.77863(10) 0.59807(5) 0.02153(17) Uani d . . . 1 . .
H H2 0.184667 0.856134 0.573132 0.026000 Uiso calc U . R 1 . .
C C3 0.27903(8) 0.80010(10) 0.67560(5) 0.02190(17) Uani d . . . 1 . .
H H3 0.261332 0.892654 0.702382 0.026000 Uiso calc U . R 1 . .
C C4 0.35017(7) 0.68763(9) 0.71440(4) 0.01886(15) Uani d . . . 1 . .
C C5 0.37263(7) 0.55242(10) 0.67352(5) 0.02022(16) Uani d . . . 1 . .
H H5 0.419367 0.473582 0.698978 0.024000 Uiso calc U . R 1 . .
C C6 0.32780(7) 0.53030(9) 0.59575(4) 0.01899(15) Uani d . . . 1 . .
H H6 0.344240 0.437022 0.569287 0.023000 Uiso calc U . R 1 . .
C C7 0.21957(7) 0.42754(9) 0.43383(4) 0.01859(15) Uani d . . . 1 . .
C C8 0.12165(8) 0.33229(10) 0.45322(5) 0.02375(17) Uani d . . . 1 . .
H H8 0.050234 0.375189 0.475694 0.029000 Uiso calc U . R 1 . .
C C9 0.12722(10) 0.17465(11) 0.44000(5) 0.0305(2) Uani d . . . 1 . .
H H9 0.060493 0.110903 0.454274 0.037000 Uiso calc U . R 1 . .
C C10 0.23072(9) 0.11116(11) 0.40589(6) 0.0309(2) Uani d . . . 1 . .
H H10 0.234400 0.004234 0.396254 0.037000 Uiso calc U . R 1 . .
C C11 0.32884(9) 0.20514(10) 0.38596(6) 0.0294(2) Uani d . . . 1 . .
H H11 0.399684 0.162296 0.362772 0.035000 Uiso calc U . R 1 . .
C C12 0.32306(8) 0.36228(10) 0.40008(5) 0.02321(17) Uani d . . . 1 . .
H H12 0.390426 0.425640 0.386536 0.028000 Uiso calc U . R 1 . .
C C13 0.33174(7) 0.71421(9) 0.40174(4) 0.01819(15) Uani d . . . 1 . .
C C14 0.31901(8) 0.72348(10) 0.31922(5) 0.02404(17) Uani d . . . 1 . .
H H14 0.247725 0.681570 0.293151 0.029000 Uiso calc U . R 1 . .
C C15 0.40952(9) 0.79337(11) 0.27471(5) 0.02867(19) Uani d . . . 1 . .
H H15 0.399983 0.798150 0.218746 0.034000 Uiso calc U . R 1 . .
C C16 0.51400(9) 0.85616(10) 0.31265(5) 0.02775(19) Uani d . . . 1 . .
H H16 0.575876 0.903654 0.282581 0.033000 Uiso calc U . R 1 . .
C C17 0.52740(8) 0.84906(10) 0.39472(5) 0.02488(17) Uani d . . . 1 . .
H H17 0.598120 0.892540 0.420717 0.030000 Uiso calc U . R 1 . .
C C18 0.43670(7) 0.77788(9) 0.43891(5) 0.02060(16) Uani d . . . 1 . .
H H18 0.446653 0.772811 0.494841 0.025000 Uiso calc U . R 1 . .
H H19 0.4336(12) 0.8670(14) 0.8287(7) 0.048(3) Uiso d . . . 1 . .
H H20 0.3389(13) 0.6684(17) 0.8704(9) 0.067(4) Uiso d . . . 1 . .
H H21 0.5209(14) 0.6343(16) 0.8247(8) 0.068(4) Uiso d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
P1 C7 . 1.8254(9) ?
P1 C1 . 1.8267(8) ?
P1 C13 . 1.8275(8) ?
Si1 C4 . 1.8654(8) ?
Si1 H19 . 1.332(13) ?
Si1 H20 . 1.336(15) ?
Si1 H21 . 1.349(15) ?
C1 C6 . 1.3945(10) ?
C1 C2 . 1.3979(11) ?
C2 C3 . 1.3987(11) ?
C2 H2 . 0.950000 ?
C3 C4 . 1.3994(11) ?
C3 H3 . 0.950000 ?
C4 C5 . 1.3950(11) ?
C5 C6 . 1.4010(11) ?
C5 H5 . 0.950000 ?
C6 H6 . 0.950000 ?
C7 C8 . 1.3957(12) ?
C7 C12 . 1.3962(11) ?
C8 C9 . 1.3978(13) ?
C8 H8 . 0.950000 ?
C9 C10 . 1.3927(14) ?
C9 H9 . 0.950000 ?
C10 C11 . 1.3933(14) ?
C10 H10 . 0.950000 ?
C11 C12 . 1.3962(12) ?
C11 H11 . 0.950000 ?
C12 H12 . 0.950000 ?
C13 C18 . 1.3967(11) ?
C13 C14 . 1.4009(11) ?
C14 C15 . 1.3962(13) ?
C14 H14 . 0.950000 ?
C15 C16 . 1.3952(14) ?
C15 H15 . 0.950000 ?
C16 C17 . 1.3928(12) ?
C16 H16 . 0.950000 ?
C17 C18 . 1.3995(12) ?
C17 H17 . 0.950000 ?
C18 H18 . 0.950000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C7 P1 C1 . . 101.99(3) ?
C7 P1 C13 . . 102.32(4) ?
C1 P1 C13 . . 101.60(3) ?
C4 Si1 H19 . . 109.4(5) ?
C4 Si1 H20 . . 110.7(6) ?
H19 Si1 H20 . . 107.2(8) ?
C4 Si1 H21 . . 108.5(6) ?
H19 Si1 H21 . . 113.8(8) ?
H20 Si1 H21 . . 107.2(9) ?
C6 C1 C2 . . 118.51(7) ?
C6 C1 P1 . . 124.08(6) ?
C2 C1 P1 . . 117.39(6) ?
C1 C2 C3 . . 120.67(7) ?
C1 C2 H2 . . 119.700000 ?
C3 C2 H2 . . 119.700000 ?
C2 C3 C4 . . 121.16(7) ?
C2 C3 H3 . . 119.400000 ?
C4 C3 H3 . . 119.400000 ?
C5 C4 C3 . . 117.71(7) ?
C5 C4 Si1 . . 120.69(6) ?
C3 C4 Si1 . . 121.58(6) ?
C4 C5 C6 . . 121.46(7) ?
C4 C5 H5 . . 119.300000 ?
C6 C5 H5 . . 119.300000 ?
C1 C6 C5 . . 120.45(7) ?
C1 C6 H6 . . 119.800000 ?
C5 C6 H6 . . 119.800000 ?
C8 C7 C12 . . 118.59(8) ?
C8 C7 P1 . . 117.22(6) ?
C12 C7 P1 . . 124.19(6) ?
C7 C8 C9 . . 120.90(8) ?
C7 C8 H8 . . 119.600000 ?
C9 C8 H8 . . 119.600000 ?
C10 C9 C8 . . 119.92(9) ?
C10 C9 H9 . . 120.000000 ?
C8 C9 H9 . . 120.000000 ?
C9 C10 C11 . . 119.71(8) ?
C9 C10 H10 . . 120.100000 ?
C11 C10 H10 . . 120.100000 ?
C10 C11 C12 . . 120.00(9) ?
C10 C11 H11 . . 120.000000 ?
C12 C11 H11 . . 120.000000 ?
C11 C12 C7 . . 120.87(8) ?
C11 C12 H12 . . 119.600000 ?
C7 C12 H12 . . 119.600000 ?
C18 C13 C14 . . 118.55(8) ?
C18 C13 P1 . . 124.22(6) ?
C14 C13 P1 . . 117.06(6) ?
C15 C14 C13 . . 120.99(8) ?
C15 C14 H14 . . 119.500000 ?
C13 C14 H14 . . 119.500000 ?
C16 C15 C14 . . 119.81(8) ?
C16 C15 H15 . . 120.100000 ?
C14 C15 H15 . . 120.100000 ?
C17 C16 C15 . . 119.85(8) ?
C17 C16 H16 . . 120.100000 ?
C15 C16 H16 . . 120.100000 ?
C16 C17 C18 . . 120.02(8) ?
C16 C17 H17 . . 120.000000 ?
C18 C17 H17 . . 120.000000 ?
C13 C18 C17 . . 120.78(8) ?
C13 C18 H18 . . 119.600000 ?
C17 C18 H18 . . 119.600000 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 P1 C1 C6 . . . . 15.74(8) ?
C13 P1 C1 C6 . . . . -89.69(7) ?
C7 P1 C1 C2 . . . . -165.62(6) ?
C13 P1 C1 C2 . . . . 88.94(7) ?
C6 C1 C2 C3 . . . . 2.01(12) ?
P1 C1 C2 C3 . . . . -176.70(6) ?
C1 C2 C3 C4 . . . . -0.68(13) ?
C2 C3 C4 C5 . . . . -0.92(12) ?
C2 C3 C4 Si1 . . . . 177.53(6) ?
C3 C4 C5 C6 . . . . 1.18(12) ?
Si1 C4 C5 C6 . . . . -177.28(6) ?
C2 C1 C6 C5 . . . . -1.75(12) ?
P1 C1 C6 C5 . . . . 176.87(6) ?
C4 C5 C6 C1 . . . . 0.15(12) ?
C1 P1 C7 C8 . . . . 86.76(7) ?
C13 P1 C7 C8 . . . . -168.36(6) ?
C1 P1 C7 C12 . . . . -93.55(7) ?
C13 P1 C7 C12 . . . . 11.32(8) ?
C12 C7 C8 C9 . . . . 0.68(12) ?
P1 C7 C8 C9 . . . . -179.62(7) ?
C7 C8 C9 C10 . . . . -1.04(13) ?
C8 C9 C10 C11 . . . . 0.74(14) ?
C9 C10 C11 C12 . . . . -0.11(14) ?
C10 C11 C12 C7 . . . . -0.24(13) ?
C8 C7 C12 C11 . . . . -0.04(12) ?
P1 C7 C12 C11 . . . . -179.72(7) ?
C7 P1 C13 C18 . . . . -109.52(7) ?
C1 P1 C13 C18 . . . . -4.34(8) ?
C7 P1 C13 C14 . . . . 75.25(7) ?
C1 P1 C13 C14 . . . . -179.57(6) ?
C18 C13 C14 C15 . . . . 0.61(12) ?
P1 C13 C14 C15 . . . . 176.12(7) ?
C13 C14 C15 C16 . . . . -0.48(14) ?
C14 C15 C16 C17 . . . . -0.11(14) ?
C15 C16 C17 C18 . . . . 0.56(13) ?
C14 C13 C18 C17 . . . . -0.16(12) ?
P1 C13 C18 C17 . . . . -175.32(6) ?
C16 C17 C18 C13 . . . . -0.42(13) ?



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl ether'
