# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_tbucoptps
_database_code_depnum_ccdc_archive 'CCDC 2126616'
loop_
_audit_author_name
_audit_author_address
'Gregoire Le Corre'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_audit_creation_date             2021-08-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
(Z)-2,2-dimethyl-1-((triphenylsilyl)oxy)propylidene)(triphenylsilyl)
_chemical_formula_moiety         '0.25(C41 H39 O P Si2)'
_chemical_formula_sum            'C10.25 H9.75 O0.25 P0.25 Si0.50'
_chemical_formula_weight         158.72
_chemical_absolute_configuration ?
_chemical_melting_point          597
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   23.112(2)
_cell_length_b                   13.4449(12)
_cell_length_c                   11.1997(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3480.1(5)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9835
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.45
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.900
_exptl_absorpt_coefficient_mu    0.179
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6058
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1199 before and 0.0989 after correction. The Ratio of minimum to maximum transmission is 0.8127. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1415
_diffrn_reflns_av_unetI/netI     0.0486
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            88609
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.526
_diffrn_reflns_theta_min         2.324
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                6810
_reflns_number_total             7179
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.331
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 3105 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.03(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7179
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0328
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0366P)²+0.9026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0852
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C23(H23), C11(H11), C37(H37), C7(H7), C17(H17), C21(H21), C25(H25), C22(H22),
 C16(H16), C15(H15), C13(H13), C41(H41), C35(H35), C27(H27), C28(H28), C33(H33),
  C40(H40), C38(H38), C34(H34), C26(H26), C10(H10), C14(H14), C9(H9), C19(H19),
 C29(H29), C8(H8), C39(H39), C31(H31), C20(H20), C32(H32)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C4(H4A,H4B,H4C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.22945(3) 0.65074(5) 0.53515(6) 0.01988(14) Uani 1 1 d . . . . .
Si1 Si 0.37154(3) 0.62845(5) 0.47782(6) 0.01706(15) Uani 1 1 d . . . . .
Si2 Si 0.13643(3) 0.59665(5) 0.53414(6) 0.01744(14) Uani 1 1 d . . . . .
O1 O 0.33303(8) 0.59679(14) 0.59800(16) 0.0221(4) Uani 1 1 d . . . . .
C36 C 0.38210(10) 0.76612(18) 0.4761(2) 0.0198(5) Uani 1 1 d . . . . .
C23 C 0.09891(12) 0.7693(2) 0.4086(2) 0.0239(5) Uani 1 1 d . . . . .
H23 H 0.111586 0.803537 0.478060 0.029 Uiso 1 1 calc R . . . .
C11 C 0.11995(12) 0.69007(19) 0.7624(2) 0.0227(5) Uani 1 1 d . . . . .
H11 H 0.160419 0.702283 0.759867 0.027 Uiso 1 1 calc R . . . .
C2 C 0.27111(11) 0.4924(2) 0.7074(2) 0.0202(5) Uani 1 1 d . . . . .
C24 C 0.33636(10) 0.5796(2) 0.3399(2) 0.0190(5) Uani 1 1 d . . . . .
C12 C 0.13067(11) 0.4593(2) 0.5027(2) 0.0196(5) Uani 1 1 d . . . . .
C37 C 0.35356(11) 0.8293(2) 0.5548(2) 0.0255(6) Uani 1 1 d . . . . .
H37 H 0.325396 0.802942 0.607892 0.031 Uiso 1 1 calc R . . . .
C7 C 0.03390(11) 0.6227(2) 0.6739(2) 0.0222(5) Uani 1 1 d . . . . .
H7 H 0.014850 0.589146 0.610404 0.027 Uiso 1 1 calc R . . . .
C17 C 0.16521(11) 0.4179(2) 0.4127(2) 0.0229(5) Uani 1 1 d . . . . .
H17 H 0.189358 0.459955 0.366179 0.028 Uiso 1 1 calc R . . . .
C3 C 0.21079(12) 0.4790(2) 0.7610(3) 0.0303(6) Uani 1 1 d . . . . .
H3A H 0.198647 0.540986 0.799528 0.046 Uiso 1 1 calc GR . . . .
H3B H 0.211713 0.425378 0.820261 0.046 Uiso 1 1 calc GR . . . .
H3C H 0.183344 0.461905 0.697510 0.046 Uiso 1 1 calc GR . . . .
C6 C 0.09412(11) 0.63836(19) 0.6687(2) 0.0195(5) Uani 1 1 d . . . . .
C30 C 0.44377(11) 0.57085(19) 0.5079(2) 0.0192(5) Uani 1 1 d . . . . .
C21 C 0.05552(12) 0.7739(2) 0.2141(3) 0.0287(6) Uani 1 1 d . . . . .
H21 H 0.038674 0.810379 0.150276 0.034 Uiso 1 1 calc R . . . .
C18 C 0.10560(11) 0.6657(2) 0.4020(2) 0.0195(5) Uani 1 1 d . . . . .
C25 C 0.32858(11) 0.4766(2) 0.3222(2) 0.0236(5) Uani 1 1 d . . . . .
H25 H 0.342677 0.431194 0.380317 0.028 Uiso 1 1 calc R . . . .
C22 C 0.07405(12) 0.8228(2) 0.3154(3) 0.0274(6) Uani 1 1 d . . . . .
H22 H 0.069850 0.892853 0.321621 0.033 Uiso 1 1 calc R . . . .
C16 C 0.16463(12) 0.3161(2) 0.3906(2) 0.0252(6) Uani 1 1 d . . . . .
H16 H 0.188024 0.288973 0.328876 0.030 Uiso 1 1 calc R . . . .
C15 C 0.12978(12) 0.2542(2) 0.4589(2) 0.0257(6) Uani 1 1 d . . . . .
H15 H 0.129562 0.184631 0.444228 0.031 Uiso 1 1 calc R . . . .
C13 C 0.09559(11) 0.3959(2) 0.5693(2) 0.0224(5) Uani 1 1 d . . . . .
H13 H 0.071437 0.422579 0.630010 0.027 Uiso 1 1 calc R . . . .
C41 C 0.42367(12) 0.8073(2) 0.3995(2) 0.0261(6) Uani 1 1 d . . . . .
H41 H 0.444286 0.765205 0.346235 0.031 Uiso 1 1 calc R . . . .
C1 C 0.27549(10) 0.5768(2) 0.6164(2) 0.0190(5) Uani 1 1 d . . . . .
C35 C 0.47758(12) 0.6114(2) 0.5996(2) 0.0242(6) Uani 1 1 d . . . . .
H35 H 0.463010 0.665760 0.644746 0.029 Uiso 1 1 calc R . . . .
C27 C 0.27956(12) 0.5059(3) 0.1366(2) 0.0295(6) Uani 1 1 d . . . . .
H27 H 0.260482 0.481029 0.067610 0.035 Uiso 1 1 calc R . . . .
C28 C 0.28624(12) 0.6074(3) 0.1522(3) 0.0306(6) Uani 1 1 d . . . . .
H28 H 0.271346 0.652242 0.094335 0.037 Uiso 1 1 calc R . . . .
C33 C 0.55378(12) 0.4938(2) 0.5618(3) 0.0298(6) Uani 1 1 d . . . . .
H33 H 0.590790 0.467343 0.580641 0.036 Uiso 1 1 calc R . . . .
C40 C 0.43518(13) 0.9087(2) 0.4002(3) 0.0316(7) Uani 1 1 d . . . . .
H40 H 0.463083 0.935708 0.347042 0.038 Uiso 1 1 calc R . . . .
C38 C 0.36581(13) 0.9307(2) 0.5568(3) 0.0330(7) Uani 1 1 d . . . . .
H38 H 0.346563 0.972964 0.611991 0.040 Uiso 1 1 calc R . . . .
C34 C 0.53229(12) 0.5734(2) 0.6257(3) 0.0284(6) Uani 1 1 d . . . . .
H34 H 0.554795 0.602329 0.687570 0.034 Uiso 1 1 calc R . . . .
C26 C 0.30075(12) 0.4406(2) 0.2217(3) 0.0279(6) Uani 1 1 d . . . . .
H26 H 0.296176 0.370920 0.210990 0.033 Uiso 1 1 calc R . . . .
C10 C 0.08825(13) 0.7243(2) 0.8595(2) 0.0266(6) Uani 1 1 d . . . . .
H10 H 0.106781 0.759391 0.922362 0.032 Uiso 1 1 calc R . . . .
C14 C 0.09547(12) 0.2933(2) 0.5481(3) 0.0262(6) Uani 1 1 d . . . . .
H14 H 0.071815 0.250687 0.594930 0.031 Uiso 1 1 calc R . . . .
C9 C 0.02886(13) 0.7063(2) 0.8633(3) 0.0281(6) Uani 1 1 d . . . . .
H9 H 0.006782 0.728910 0.929529 0.034 Uiso 1 1 calc R . . . .
C19 C 0.08618(13) 0.6184(2) 0.2988(3) 0.0278(6) Uani 1 1 d . . . . .
H19 H 0.089842 0.548225 0.291919 0.033 Uiso 1 1 calc R . . . .
C5 C 0.29035(15) 0.3954(2) 0.6460(3) 0.0319(6) Uani 1 1 d . . . . .
H5A H 0.289697 0.340874 0.704017 0.048 Uiso 1 1 calc GR . . . .
H5B H 0.329694 0.403481 0.614818 0.048 Uiso 1 1 calc GR . . . .
H5C H 0.263909 0.380183 0.580086 0.048 Uiso 1 1 calc GR . . . .
C29 C 0.31465(12) 0.6437(2) 0.2523(2) 0.0248(6) Uani 1 1 d . . . . .
H29 H 0.319451 0.713409 0.261532 0.030 Uiso 1 1 calc R . . . .
C8 C 0.00213(12) 0.6562(2) 0.7718(3) 0.0266(6) Uani 1 1 d . . . . .
H8 H -0.038346 0.644164 0.775224 0.032 Uiso 1 1 calc R . . . .
C39 C 0.40594(13) 0.9699(2) 0.4784(3) 0.0335(7) Uani 1 1 d . . . . .
H39 H 0.413426 1.039426 0.478294 0.040 Uiso 1 1 calc R . . . .
C31 C 0.46662(11) 0.4913(2) 0.4438(2) 0.0244(6) Uani 1 1 d . . . . .
H31 H 0.444656 0.462726 0.380791 0.029 Uiso 1 1 calc R . . . .
C20 C 0.06151(14) 0.6722(2) 0.2057(3) 0.0336(7) Uani 1 1 d . . . . .
H20 H 0.048715 0.638624 0.135845 0.040 Uiso 1 1 calc R . . . .
C32 C 0.52146(11) 0.4525(2) 0.4704(3) 0.0291(6) Uani 1 1 d . . . . .
H32 H 0.536355 0.398030 0.425879 0.035 Uiso 1 1 calc R . . . .
C4 C 0.31254(12) 0.5152(2) 0.8117(2) 0.0266(6) Uani 1 1 d . . . . .
H4A H 0.300711 0.577194 0.850711 0.040 Uiso 1 1 calc GR . . . .
H4B H 0.352060 0.522271 0.781123 0.040 Uiso 1 1 calc GR . . . .
H4C H 0.311208 0.460599 0.869608 0.040 Uiso 1 1 calc GR . . . .


_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 Si2 2.2696(9) . ?
P1 C1 1.718(3) . ?
Si1 O1 1.6688(19) . ?
Si1 C36 1.867(3) . ?
Si1 C24 1.865(3) . ?
Si1 C30 1.871(3) . ?
Si2 C12 1.884(3) . ?
Si2 C6 1.882(3) . ?
Si2 C18 1.887(3) . ?
O1 C1 1.372(3) . ?
C36 C37 1.391(4) . ?
C36 C41 1.402(4) . ?
C23 H23 0.9500 . ?
C23 C18 1.403(4) . ?
C23 C22 1.392(4) . ?
C11 H11 0.9500 . ?
C11 C6 1.394(4) . ?
C11 C10 1.389(4) . ?
C2 C3 1.529(4) . ?
C2 C1 1.528(4) . ?
C2 C5 1.540(4) . ?
C2 C4 1.541(4) . ?
C24 C25 1.410(4) . ?
C24 C29 1.399(4) . ?
C12 C17 1.401(4) . ?
C12 C13 1.394(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.409(4) . ?
C7 C8 1.394(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.392(4) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C30 C35 1.401(4) . ?
C30 C31 1.393(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(4) . ?
C21 C20 1.378(5) . ?
C18 C19 1.394(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.385(4) . ?
C22 H22 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.388(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.379(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.399(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.389(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.395(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(5) . ?
C27 C26 1.385(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(4) . ?
C33 C32 1.384(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.379(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.382(5) . ?
C34 H34 0.9500 . ?
C26 H26 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.394(4) . ?
C14 H14 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.374(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.392(4) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C29 H29 0.9500 . ?
C8 H8 0.9500 . ?
C39 H39 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.403(4) . ?
C20 H20 0.9500 . ?
C32 H32 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 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 P1 Si2 113.82(9) . . ?
O1 Si1 C36 109.33(11) . . ?
O1 Si1 C24 110.23(10) . . ?
O1 Si1 C30 103.00(10) . . ?
C36 Si1 C30 107.19(11) . . ?
C24 Si1 C36 113.42(12) . . ?
C24 Si1 C30 113.10(11) . . ?
C12 Si2 P1 112.45(8) . . ?
C12 Si2 C18 107.99(11) . . ?
C6 Si2 P1 113.13(9) . . ?
C6 Si2 C12 113.90(11) . . ?
C6 Si2 C18 106.57(11) . . ?
C18 Si2 P1 101.76(9) . . ?
C1 O1 Si1 133.48(17) . . ?
C37 C36 Si1 122.5(2) . . ?
C37 C36 C41 118.2(2) . . ?
C41 C36 Si1 119.2(2) . . ?
C18 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C22 C23 C18 121.2(3) . . ?
C6 C11 H11 119.0 . . ?
C10 C11 H11 119.0 . . ?
C10 C11 C6 121.9(3) . . ?
C3 C2 C5 109.8(2) . . ?
C3 C2 C4 107.0(2) . . ?
C1 C2 C3 114.2(2) . . ?
C1 C2 C5 108.2(2) . . ?
C1 C2 C4 108.5(2) . . ?
C5 C2 C4 109.1(2) . . ?
C25 C24 Si1 121.2(2) . . ?
C29 C24 Si1 121.4(2) . . ?
C29 C24 C25 117.4(2) . . ?
C17 C12 Si2 118.93(19) . . ?
C13 C12 Si2 122.74(19) . . ?
C13 C12 C17 118.2(2) . . ?
C36 C37 H37 119.6 . . ?
C36 C37 C38 120.8(3) . . ?
C38 C37 H37 119.6 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C8 C7 C6 120.3(3) . . ?
C12 C17 H17 119.5 . . ?
C16 C17 C12 120.9(2) . . ?
C16 C17 H17 119.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C11 C6 Si2 121.96(19) . . ?
C11 C6 C7 117.8(2) . . ?
C7 C6 Si2 120.1(2) . . ?
C35 C30 Si1 117.94(19) . . ?
C31 C30 Si1 124.30(19) . . ?
C31 C30 C35 117.8(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.8(3) . . ?
C23 C18 Si2 119.2(2) . . ?
C19 C18 Si2 123.2(2) . . ?
C19 C18 C23 117.5(2) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25 119.4 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C17 C16 H16 120.1 . . ?
C15 C16 C17 119.8(2) . . ?
C15 C16 H16 120.1 . . ?
C16 C15 H15 119.8 . . ?
C14 C15 C16 120.3(3) . . ?
C14 C15 H15 119.8 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.9(2) . . ?
C14 C13 H13 119.6 . . ?
C36 C41 H41 119.5 . . ?
C40 C41 C36 121.0(3) . . ?
C40 C41 H41 119.5 . . ?
O1 C1 P1 114.02(19) . . ?
O1 C1 C2 108.1(2) . . ?
C2 C1 P1 137.92(19) . . ?
C30 C35 H35 119.5 . . ?
C34 C35 C30 121.1(3) . . ?
C34 C35 H35 119.5 . . ?
C28 C27 H27 120.1 . . ?
C28 C27 C26 119.9(3) . . ?
C26 C27 H27 120.1 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.1(3) . . ?
C29 C28 H28 120.0 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.0(3) . . ?
C32 C33 H33 120.0 . . ?
C41 C40 H40 120.1 . . ?
C39 C40 C41 119.8(3) . . ?
C39 C40 H40 120.1 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(3) . . ?
C39 C38 H38 120.0 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.2(3) . . ?
C33 C34 H34 119.9 . . ?
C25 C26 C27 120.1(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C11 C10 H10 120.5 . . ?
C11 C10 C9 119.1(3) . . ?
C9 C10 H10 120.5 . . ?
C15 C14 C13 119.8(3) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C10 C9 H9 119.8 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.8 . . ?
C18 C19 H19 119.5 . . ?
C20 C19 C18 121.0(3) . . ?
C20 C19 H19 119.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C24 C29 H29 119.3 . . ?
C28 C29 C24 121.3(3) . . ?
C28 C29 H29 119.3 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 H8 119.7 . . ?
C40 C39 C38 120.3(3) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(3) . . ?
C32 C31 H31 119.4 . . ?
C21 C20 C19 120.4(3) . . ?
C21 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C33 C32 C31 119.7(3) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: n-hexane'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_aucn
_database_code_depnum_ccdc_archive 'CCDC 2126620'
loop_
_audit_author_name
_audit_author_address
'Gregoire Le Corre'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_audit_creation_date             2020-09-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
Cyano(triphenylsilyl)phosphanido[1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene]gold(I)
_chemical_formula_moiety         '0.21(C46 H51 Au N3 P Si)'
_chemical_formula_sum            'C9.68 H10.74 Au0.21 N0.63 P0.21 Si0.21'
_chemical_formula_weight         189.88
_chemical_absolute_configuration ?
_chemical_melting_point          464
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'
Au Au -2.0133 8.8022 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   21.8306(7)
_cell_length_b                   10.5494(3)
_cell_length_c                   18.6773(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4301.4(2)
_cell_formula_units_Z            19
_cell_measurement_reflns_used    9781
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.74
_cell_measurement_theta_min      2.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.519
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.393
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1824
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0876
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            93534
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.017
_diffrn_reflns_theta_min         2.217
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.936
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                7695
_reflns_number_total             8447
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.455
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.066
_refine_ls_abs_structure_details 
;
 Flack x determined using 3463 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.001(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         8447
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0191
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0373
_refine_ls_wR_factor_ref         0.0388
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.734(4)
 0.266(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Ternary CH refined with riding coordinates:
 C12(H00M), C5(H01C), C26(H3), C19(H5)
3.b Aromatic/amide H refined with riding coordinates:
 C9(H00J), C15(H00K), C8(H00N), C37(H00V), C38(H011), C46(H014), C42(H01H),
 C16(H01O), C43(H01P), C36(H01R), C39(H01S), C45(H01X), C40(H023), C44(H02A),
 C10(H11), C34(H12), C30(H14), C23(H1AA), C24(H6), C22(H7), C31(H13), C32(H0AA),
  C33(H20)
3.c Idealised Me refined as rotating group:
 C14(H00A,H00B,H00C), C7(H01A,H01B,H01D), C13(H01E,H01F,H01G), C28(H4AA,H4AB,
 H4AC), C21(H3AA,H3AB,H3AC), C27(H5AA,H5AB,H5AC), C20(H2AA,H2AB,H2AC), C6(H6AA,
 H6AB,H6AC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Au01 Au 0.48066(2) 0.69927(2) 0.53452(2) 0.01594(4) Uani 1 1 d . . . . .
P002 P 0.43191(5) 0.83064(10) 0.45393(5) 0.0178(2) Uani 1 1 d . . . . .
Si00 Si 0.33528(5) 0.75890(11) 0.44298(6) 0.0189(2) Uani 1 1 d . . . . .
N007 N 0.52870(15) 0.4841(3) 0.63279(19) 0.0162(8) Uani 1 1 d . . . . .
C00C C 0.52889(16) 0.6068(4) 0.6121(2) 0.0162(8) Uani 1 1 d . . . . .
N00H N 0.56977(15) 0.6639(3) 0.65547(17) 0.0191(7) Uani 1 1 d . . . . .
C00J C 0.6127(2) 1.0475(5) 0.6329(2) 0.0392(12) Uani 1 1 d . . . . .
H00J H 0.622040 1.134858 0.626946 0.047 Uiso 1 1 calc R . . . .
C00K C 0.59468(18) 0.5781(4) 0.7033(2) 0.0218(9) Uani 1 1 d . . . . .
H00K H 0.624214 0.595539 0.739315 0.026 Uiso 1 1 calc R . . . .
N00L N 0.46959(17) 0.7476(4) 0.3107(2) 0.0284(8) Uani 1 1 d . . . . .
C00M C 0.6730(3) 0.7317(6) 0.5661(3) 0.0343(14) Uani 1 1 d . . . . .
H00M H 0.659533 0.646583 0.583581 0.041 Uiso 1 1 calc R . . . .
C00N C 0.5651(2) 1.0128(4) 0.6771(2) 0.0314(11) Uani 1 1 d . . . . .
H00N H 0.542016 1.076120 0.701245 0.038 Uiso 1 1 calc R . . . .
C00O C 0.6347(2) 0.8288(4) 0.6053(2) 0.0267(10) Uani 1 1 d . . . . .
C00Q C 0.6613(4) 0.7340(8) 0.4854(4) 0.0562(19) Uani 1 1 d . . . . .
H00A H 0.617500 0.721678 0.476207 0.084 Uiso 1 1 calc GR . . . .
H00B H 0.684634 0.665890 0.462372 0.084 Uiso 1 1 calc GR . . . .
H00C H 0.674245 0.815935 0.465802 0.084 Uiso 1 1 calc GR . . . .
C00V C 0.2867(3) 1.0254(5) 0.2875(3) 0.0342(14) Uani 1 1 d . . . . .
H00V H 0.305908 1.067021 0.248390 0.041 Uiso 1 1 calc R . . . .
C00W C 0.58582(19) 0.7974(4) 0.6494(2) 0.0217(9) Uani 1 1 d . . . . .
C00X C 0.29247(19) 0.8781(4) 0.3872(2) 0.0229(10) Uani 1 1 d . . . . .
C010 C 0.45550(18) 0.7740(4) 0.3683(2) 0.0197(9) Uani 1 1 d . . . . .
C011 C 0.2257(3) 1.0495(5) 0.3035(3) 0.0397(15) Uani 1 1 d . . . . .
H011 H 0.203134 1.107709 0.275029 0.048 Uiso 1 1 calc R . . . .
C013 C 0.49272(18) 0.3833(4) 0.6010(2) 0.0181(8) Uani 1 1 d . . . . .
C014 C 0.28102(19) 0.5742(4) 0.3513(2) 0.0270(10) Uani 1 1 d . . . . .
H014 H 0.258324 0.643317 0.332410 0.032 Uiso 1 1 calc R . . . .
C015 C 0.32595(18) 0.5967(4) 0.4030(2) 0.0213(9) Uani 1 1 d . . . . .
C01C C 0.4975(2) 0.8469(4) 0.7349(2) 0.0288(10) Uani 1 1 d . . . . .
H01C H 0.494747 0.752253 0.734143 0.035 Uiso 1 1 calc R . . . .
C01D C 0.5085(3) 0.8866(6) 0.8119(3) 0.0513(15) Uani 1 1 d . . . . .
H01A H 0.546046 0.846437 0.829655 0.077 Uiso 1 1 calc GR . . . .
H01B H 0.473752 0.860172 0.841535 0.077 Uiso 1 1 calc GR . . . .
H01D H 0.512913 0.978993 0.814289 0.077 Uiso 1 1 calc GR . . . .
C01F C 0.7410(3) 0.7427(6) 0.5831(4) 0.0632(17) Uani 1 1 d . . . . .
H01E H 0.756307 0.824897 0.566426 0.095 Uiso 1 1 calc GR . . . .
H01F H 0.763367 0.674504 0.558826 0.095 Uiso 1 1 calc GR . . . .
H01G H 0.747140 0.735699 0.634899 0.095 Uiso 1 1 calc GR . . . .
C01G C 0.3587(2) 0.4929(4) 0.4288(2) 0.0293(10) Uani 1 1 d . . . . .
H01H H 0.390016 0.505783 0.463344 0.035 Uiso 1 1 calc R . . . .
C01O C 0.56899(17) 0.4655(4) 0.6889(2) 0.0198(9) Uani 1 1 d . . . . .
H01O H 0.576986 0.387667 0.712679 0.024 Uiso 1 1 calc R . . . .
C01P C 0.3463(2) 0.3710(4) 0.4050(3) 0.0353(12) Uani 1 1 d . . . . .
H01P H 0.368709 0.301240 0.423562 0.042 Uiso 1 1 calc R . . . .
C01R C 0.3194(2) 0.9397(4) 0.3294(2) 0.0270(10) Uani 1 1 d . . . . .
H01R H 0.361114 0.922967 0.318155 0.032 Uiso 1 1 calc R . . . .
C01S C 0.1979(2) 0.9903(4) 0.3596(3) 0.0360(11) Uani 1 1 d . . . . .
H01S H 0.156016 1.007010 0.369932 0.043 Uiso 1 1 calc R . . . .
C01X C 0.2691(2) 0.4526(5) 0.3273(3) 0.0374(12) Uani 1 1 d . . . . .
H01X H 0.238510 0.438878 0.291882 0.045 Uiso 1 1 calc R . . . .
C021 C 0.5504(2) 0.8847(4) 0.6866(2) 0.0243(9) Uani 1 1 d . . . . .
C023 C 0.2309(2) 0.9051(4) 0.4019(3) 0.0320(10) Uani 1 1 d . . . . .
H023 H 0.211296 0.864829 0.441268 0.038 Uiso 1 1 calc R . . . .
C02A C 0.3014(2) 0.3513(5) 0.3545(3) 0.0378(12) Uani 1 1 d . . . . .
H02A H 0.292753 0.267810 0.338399 0.045 Uiso 1 1 calc R . . . .
C2 C 0.30058(15) 0.7548(3) 0.5346(4) 0.0243(7) Uani 1 1 d . . . . .
C11 C 0.6470(2) 0.9587(4) 0.5974(2) 0.0357(11) Uani 1 1 d . . . . .
H11 H 0.679421 0.985306 0.566999 0.043 Uiso 1 1 calc R . . . .
C12 C 0.3084(2) 0.8560(6) 0.5811(3) 0.0464(14) Uani 1 1 d . . . . .
H12 H 0.332349 0.926650 0.566500 0.056 Uiso 1 1 calc R . . . .
C14 C 0.2644(2) 0.6539(5) 0.5580(2) 0.0378(12) Uani 1 1 d . . . . .
H14 H 0.258128 0.583110 0.527453 0.045 Uiso 1 1 calc R . . . .
C1 C 0.51067(15) 0.3346(3) 0.5358(5) 0.0234(7) Uani 1 1 d . . . . .
C1AA C 0.4297(2) 0.1804(4) 0.5468(3) 0.0341(14) Uani 1 1 d . . . . .
H1AA H 0.408428 0.108785 0.528649 0.041 Uiso 1 1 calc R . . . .
C3 C 0.42165(17) 0.4012(4) 0.7089(2) 0.0210(9) Uani 1 1 d . . . . .
H3 H 0.458995 0.430324 0.735177 0.025 Uiso 1 1 calc R . . . .
C4 C 0.44264(18) 0.3375(4) 0.6400(2) 0.0209(9) Uani 1 1 d . . . . .
C5 C 0.5632(2) 0.3883(4) 0.4899(2) 0.0269(9) Uani 1 1 d . . . . .
H5 H 0.582318 0.459297 0.517454 0.032 Uiso 1 1 calc R . . . .
C6 C 0.4118(2) 0.2341(4) 0.6114(2) 0.0283(10) Uani 1 1 d . . . . .
H6 H 0.377859 0.199482 0.636471 0.034 Uiso 1 1 calc R . . . .
C7 C 0.4780(2) 0.2301(5) 0.5091(3) 0.0322(11) Uani 1 1 d . . . . .
H7 H 0.489342 0.193630 0.464514 0.039 Uiso 1 1 calc R . . . .
C13 C 0.2374(2) 0.6553(5) 0.6251(3) 0.0484(15) Uani 1 1 d . . . . .
H13 H 0.212607 0.586249 0.640049 0.058 Uiso 1 1 calc R . . . .
C0AA C 0.2466(3) 0.7572(7) 0.6702(3) 0.0561(17) Uani 1 1 d . . . . .
H0AA H 0.228288 0.758470 0.716270 0.067 Uiso 1 1 calc R . . . .
C20 C 0.2820(3) 0.8554(7) 0.6484(3) 0.0611(19) Uani 1 1 d . . . . .
H20 H 0.288674 0.924888 0.679751 0.073 Uiso 1 1 calc R . . . .
C4AA C 0.3830(2) 0.5189(4) 0.6911(3) 0.0331(11) Uani 1 1 d . . . . .
H4AA H 0.406969 0.576683 0.661045 0.050 Uiso 1 1 calc GR . . . .
H4AB H 0.371554 0.562139 0.735615 0.050 Uiso 1 1 calc GR . . . .
H4AC H 0.345939 0.493008 0.665468 0.050 Uiso 1 1 calc GR . . . .
C3AA C 0.6131(2) 0.2905(5) 0.4752(3) 0.0379(12) Uani 1 1 d . . . . .
H3AA H 0.630612 0.261621 0.520641 0.057 Uiso 1 1 calc GR . . . .
H3AB H 0.645265 0.329008 0.445811 0.057 Uiso 1 1 calc GR . . . .
H3AC H 0.595347 0.218123 0.449655 0.057 Uiso 1 1 calc GR . . . .
C5AA C 0.3859(2) 0.3129(4) 0.7585(2) 0.0303(10) Uani 1 1 d . . . . .
H5AA H 0.346187 0.292890 0.736887 0.045 Uiso 1 1 calc GR . . . .
H5AB H 0.379550 0.354576 0.804763 0.045 Uiso 1 1 calc GR . . . .
H5AC H 0.409206 0.234405 0.765608 0.045 Uiso 1 1 calc GR . . . .
C2AA C 0.5390(3) 0.4434(5) 0.4194(3) 0.0368(14) Uani 1 1 d . . . . .
H2AA H 0.518818 0.376404 0.391735 0.055 Uiso 1 1 calc GR . . . .
H2AB H 0.573196 0.478140 0.391632 0.055 Uiso 1 1 calc GR . . . .
H2AC H 0.509469 0.511023 0.429692 0.055 Uiso 1 1 calc GR . . . .
C6AA C 0.4367(2) 0.8985(7) 0.7078(3) 0.0587(16) Uani 1 1 d . . . . .
H6AA H 0.403558 0.869863 0.739272 0.088 Uiso 1 1 calc GR . . . .
H6AB H 0.429307 0.867446 0.659060 0.088 Uiso 1 1 calc GR . . . .
H6AC H 0.438026 0.991322 0.707457 0.088 Uiso 1 1 calc GR . . . .


_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
Au01 P002 2.3062(10) . ?
Au01 C00C 2.040(4) . ?
P002 Si00 2.2505(15) . ?
P002 C010 1.784(4) . ?
Si00 C00X 1.881(4) . ?
Si00 C015 1.878(4) . ?
Si00 C2 1.872(7) . ?
N007 C00C 1.351(5) . ?
N007 C013 1.449(5) . ?
N007 C01O 1.382(5) . ?
C00C N00H 1.347(5) . ?
N00H C00K 1.383(5) . ?
N00H C00W 1.456(5) . ?
C00J H00J 0.9500 . ?
C00J C00N 1.378(7) . ?
C00J C11 1.371(7) . ?
C00K H00K 0.9500 . ?
C00K C01O 1.341(6) . ?
N00L C010 1.152(5) . ?
C00M H00M 1.0000 . ?
C00M C00O 1.511(7) . ?
C00M C00Q 1.529(8) . ?
C00M C01F 1.522(8) . ?
C00N H00N 0.9500 . ?
C00N C021 1.400(6) . ?
C00O C00W 1.389(6) . ?
C00O C11 1.404(6) . ?
C00Q H00A 0.9800 . ?
C00Q H00B 0.9800 . ?
C00Q H00C 0.9800 . ?
C00V H00V 0.9500 . ?
C00V C011 1.388(7) . ?
C00V C01R 1.393(6) . ?
C00W C021 1.389(6) . ?
C00X C01R 1.392(6) . ?
C00X C023 1.401(6) . ?
C011 H011 0.9500 . ?
C011 C01S 1.363(8) . ?
C013 C1 1.379(9) . ?
C013 C4 1.400(5) . ?
C014 H014 0.9500 . ?
C014 C015 1.397(6) . ?
C014 C01X 1.384(6) . ?
C015 C01G 1.394(6) . ?
C01C H01C 1.0000 . ?
C01C C01D 1.517(7) . ?
C01C C021 1.519(6) . ?
C01C C6AA 1.522(7) . ?
C01D H01A 0.9800 . ?
C01D H01B 0.9800 . ?
C01D H01D 0.9800 . ?
C01F H01E 0.9800 . ?
C01F H01F 0.9800 . ?
C01F H01G 0.9800 . ?
C01G H01H 0.9500 . ?
C01G C01P 1.387(6) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01P C02A 1.375(7) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C023 1.398(6) . ?
C01X H01X 0.9500 . ?
C01X C02A 1.378(7) . ?
C023 H023 0.9500 . ?
C02A H02A 0.9500 . ?
C2 C12 1.386(7) . ?
C2 C14 1.397(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C12 C20 1.384(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.383(6) . ?
C1 C5 1.539(7) . ?
C1 C7 1.405(6) . ?
C1AA H1AA 0.9500 . ?
C1AA C6 1.389(7) . ?
C1AA C7 1.371(7) . ?
C3 H3 1.0000 . ?
C3 C4 1.522(6) . ?
C3 C4AA 1.537(6) . ?
C3 C5AA 1.528(6) . ?
C4 C6 1.388(6) . ?
C5 H5 1.0000 . ?
C5 C3AA 1.525(6) . ?
C5 C2AA 1.534(7) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C13 H13 0.9500 . ?
C13 C0AA 1.381(9) . ?
C0AA H0AA 0.9500 . ?
C0AA C20 1.354(9) . ?
C20 H20 0.9500 . ?
C4AA H4AA 0.9800 . ?
C4AA H4AB 0.9800 . ?
C4AA H4AC 0.9800 . ?
C3AA H3AA 0.9800 . ?
C3AA H3AB 0.9800 . ?
C3AA H3AC 0.9800 . ?
C5AA H5AA 0.9800 . ?
C5AA H5AB 0.9800 . ?
C5AA H5AC 0.9800 . ?
C2AA H2AA 0.9800 . ?
C2AA H2AB 0.9800 . ?
C2AA H2AC 0.9800 . ?
C6AA H6AA 0.9800 . ?
C6AA H6AB 0.9800 . ?
C6AA H6AC 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
C00C Au01 P002 171.62(11) . . ?
Si00 P002 Au01 106.84(5) . . ?
C010 P002 Au01 104.53(13) . . ?
C010 P002 Si00 94.37(14) . . ?
C00X Si00 P002 106.93(14) . . ?
C015 Si00 P002 116.38(13) . . ?
C015 Si00 C00X 109.58(18) . . ?
C2 Si00 P002 107.69(13) . . ?
C2 Si00 C00X 108.67(18) . . ?
C2 Si00 C015 107.38(17) . . ?
C00C N007 C013 126.0(3) . . ?
C00C N007 C01O 110.5(3) . . ?
C01O N007 C013 123.5(3) . . ?
N007 C00C Au01 131.3(3) . . ?
N00H C00C Au01 123.7(3) . . ?
N00H C00C N007 105.0(3) . . ?
C00C N00H C00K 110.9(3) . . ?
C00C N00H C00W 123.0(3) . . ?
C00K N00H C00W 126.1(3) . . ?
C00N C00J H00J 119.3 . . ?
C11 C00J H00J 119.3 . . ?
C11 C00J C00N 121.4(4) . . ?
N00H C00K H00K 126.7 . . ?
C01O C00K N00H 106.6(3) . . ?
C01O C00K H00K 126.7 . . ?
C00O C00M H00M 106.7 . . ?
C00O C00M C00Q 112.0(6) . . ?
C00O C00M C01F 112.7(5) . . ?
C00Q C00M H00M 106.7 . . ?
C01F C00M H00M 106.7 . . ?
C01F C00M C00Q 111.6(6) . . ?
C00J C00N H00N 119.8 . . ?
C00J C00N C021 120.3(4) . . ?
C021 C00N H00N 119.8 . . ?
C00W C00O C00M 123.4(4) . . ?
C00W C00O C11 116.2(4) . . ?
C11 C00O C00M 120.4(4) . . ?
C00M C00Q H00A 109.5 . . ?
C00M C00Q H00B 109.5 . . ?
C00M C00Q H00C 109.5 . . ?
H00A C00Q H00B 109.5 . . ?
H00A C00Q H00C 109.5 . . ?
H00B C00Q H00C 109.5 . . ?
C011 C00V H00V 120.3 . . ?
C011 C00V C01R 119.4(5) . . ?
C01R C00V H00V 120.3 . . ?
C00O C00W N00H 117.5(4) . . ?
C00O C00W C021 124.5(4) . . ?
C021 C00W N00H 118.0(4) . . ?
C01R C00X Si00 122.1(3) . . ?
C01R C00X C023 117.6(4) . . ?
C023 C00X Si00 120.3(4) . . ?
N00L C010 P002 174.1(4) . . ?
C00V C011 H011 119.7 . . ?
C01S C011 C00V 120.6(5) . . ?
C01S C011 H011 119.7 . . ?
C1 C013 N007 118.8(3) . . ?
C1 C013 C4 123.5(4) . . ?
C4 C013 N007 117.6(3) . . ?
C015 C014 H014 119.5 . . ?
C01X C014 H014 119.5 . . ?
C01X C014 C015 121.0(4) . . ?
C014 C015 Si00 120.4(3) . . ?
C01G C015 Si00 121.5(3) . . ?
C01G C015 C014 117.7(4) . . ?
C01D C01C H01C 107.4 . . ?
C01D C01C C021 111.7(4) . . ?
C01D C01C C6AA 110.8(4) . . ?
C021 C01C H01C 107.4 . . ?
C021 C01C C6AA 111.8(4) . . ?
C6AA C01C H01C 107.4 . . ?
C01C C01D H01A 109.5 . . ?
C01C C01D H01B 109.5 . . ?
C01C C01D H01D 109.5 . . ?
H01A C01D H01B 109.5 . . ?
H01A C01D H01D 109.5 . . ?
H01B C01D H01D 109.5 . . ?
C00M C01F H01E 109.5 . . ?
C00M C01F H01F 109.5 . . ?
C00M C01F H01G 109.5 . . ?
H01E C01F H01F 109.5 . . ?
H01E C01F H01G 109.5 . . ?
H01F C01F H01G 109.5 . . ?
C015 C01G H01H 119.4 . . ?
C01P C01G C015 121.1(4) . . ?
C01P C01G H01H 119.4 . . ?
N007 C01O H01O 126.5 . . ?
C00K C01O N007 107.0(4) . . ?
C00K C01O H01O 126.5 . . ?
C01G C01P H01P 120.0 . . ?
C02A C01P C01G 120.0(5) . . ?
C02A C01P H01P 120.0 . . ?
C00V C01R H01R 119.3 . . ?
C00X C01R C00V 121.4(4) . . ?
C00X C01R H01R 119.3 . . ?
C011 C01S H01S 120.0 . . ?
C011 C01S C023 120.0(5) . . ?
C023 C01S H01S 120.0 . . ?
C014 C01X H01X 119.9 . . ?
C02A C01X C014 120.1(4) . . ?
C02A C01X H01X 119.9 . . ?
C00N C021 C01C 120.2(4) . . ?
C00W C021 C00N 116.7(4) . . ?
C00W C021 C01C 123.1(4) . . ?
C00X C023 H023 119.5 . . ?
C01S C023 C00X 121.0(5) . . ?
C01S C023 H023 119.5 . . ?
C01P C02A C01X 120.1(4) . . ?
C01P C02A H02A 120.0 . . ?
C01X C02A H02A 120.0 . . ?
C12 C2 Si00 120.3(4) . . ?
C12 C2 C14 117.4(6) . . ?
C14 C2 Si00 122.2(4) . . ?
C00J C11 C00O 120.9(4) . . ?
C00J C11 H11 119.6 . . ?
C00O C11 H11 119.6 . . ?
C2 C12 H12 119.5 . . ?
C20 C12 C2 120.9(6) . . ?
C20 C12 H12 119.5 . . ?
C2 C14 H14 119.5 . . ?
C13 C14 C2 121.1(6) . . ?
C13 C14 H14 119.5 . . ?
C013 C1 C5 124.5(4) . . ?
C013 C1 C7 117.5(5) . . ?
C7 C1 C5 118.0(6) . . ?
C6 C1AA H1AA 119.8 . . ?
C7 C1AA H1AA 119.8 . . ?
C7 C1AA C6 120.4(4) . . ?
C4 C3 H3 107.8 . . ?
C4 C3 C4AA 109.9(3) . . ?
C4 C3 C5AA 113.3(3) . . ?
C4AA C3 H3 107.8 . . ?
C5AA C3 H3 107.8 . . ?
C5AA C3 C4AA 110.1(3) . . ?
C013 C4 C3 121.5(3) . . ?
C6 C4 C013 116.7(4) . . ?
C6 C4 C3 121.8(4) . . ?
C1 C5 H5 107.5 . . ?
C3AA C5 C1 112.6(4) . . ?
C3AA C5 H5 107.5 . . ?
C3AA C5 C2AA 110.3(4) . . ?
C2AA C5 C1 111.2(4) . . ?
C2AA C5 H5 107.5 . . ?
C1AA C6 H6 119.4 . . ?
C4 C6 C1AA 121.2(4) . . ?
C4 C6 H6 119.4 . . ?
C1 C7 H7 119.7 . . ?
C1AA C7 C1 120.5(5) . . ?
C1AA C7 H7 119.7 . . ?
C14 C13 H13 120.0 . . ?
C0AA C13 C14 119.9(5) . . ?
C0AA C13 H13 120.0 . . ?
C13 C0AA H0AA 120.1 . . ?
C20 C0AA C13 119.7(5) . . ?
C20 C0AA H0AA 120.1 . . ?
C12 C20 H20 119.5 . . ?
C0AA C20 C12 121.0(6) . . ?
C0AA C20 H20 119.5 . . ?
C3 C4AA H4AA 109.5 . . ?
C3 C4AA H4AB 109.5 . . ?
C3 C4AA H4AC 109.5 . . ?
H4AA C4AA H4AB 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
C5 C3AA H3AA 109.5 . . ?
C5 C3AA H3AB 109.5 . . ?
C5 C3AA H3AC 109.5 . . ?
H3AA C3AA H3AB 109.5 . . ?
H3AA C3AA H3AC 109.5 . . ?
H3AB C3AA H3AC 109.5 . . ?
C3 C5AA H5AA 109.5 . . ?
C3 C5AA H5AB 109.5 . . ?
C3 C5AA H5AC 109.5 . . ?
H5AA C5AA H5AB 109.5 . . ?
H5AA C5AA H5AC 109.5 . . ?
H5AB C5AA H5AC 109.5 . . ?
C5 C2AA H2AA 109.5 . . ?
C5 C2AA H2AB 109.5 . . ?
C5 C2AA H2AC 109.5 . . ?
H2AA C2AA H2AB 109.5 . . ?
H2AA C2AA H2AC 109.5 . . ?
H2AB C2AA H2AC 109.5 . . ?
C01C C6AA H6AA 109.5 . . ?
C01C C6AA H6AB 109.5 . . ?
C01C C6AA H6AC 109.5 . . ?
H6AA C6AA H6AB 109.5 . . ?
H6AA C6AA H6AC 109.5 . . ?
H6AB C6AA H6AC 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.734(4)
2 0.266(4)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Heat-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_glc3010
_database_code_depnum_ccdc_archive 'CCDC 2126614'
loop_
_audit_author_name
_audit_author_address
'Gregoire Le Corre'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_audit_creation_date             2021-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'Bis(triphenylsilyl)phosphanide sodium(18-crown-6)(1,2-dimethoxyethane)1/2 salt'
_chemical_formula_moiety         'C36 H30 P Si2, C14 H29 Na O7'
_chemical_formula_sum            'C50 H59 Na O7 P Si2'
_chemical_formula_weight         882.11
_chemical_melting_point          600
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.2084(3)
_cell_length_b                   12.5732(4)
_cell_length_c                   16.8295(5)
_cell_angle_alpha                98.695(2)
_cell_angle_beta                 107.907(2)
_cell_angle_gamma                101.613(2)
_cell_volume                     2344.08(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18287
_cell_measurement_temperature    100.01(15)
_cell_measurement_theta_max      30.7380
_cell_measurement_theta_min      1.8990
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.928
_exptl_absorpt_coefficient_mu    0.169
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.16b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.250
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             938
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.922
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            73742
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.922
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.877
_diffrn_reflns_theta_min         1.698
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 16.0839
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.922
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00  48.00   1.00   25.00    --  -20.71  57.00-120.00   87
  2  ω    -91.00   2.00   1.00   25.00    --  -20.71 -38.00-180.00   93
  3  ω    -25.00  20.00   1.00   25.00    --  -20.71 -99.00 150.00   45
  4  ω    -84.00  -5.00   1.00   25.00    --  -20.71 138.00   4.51   79
  5  ω     -7.00  90.00   1.00   25.00    --   21.18  77.00 -90.00   97
  6  ω    -25.00  62.00   1.00   25.00    --   21.18 -99.00 -90.00   87
  7  ω    -47.00  40.00   1.00   25.00    --   21.18 -57.00 -30.00   87
  8  ω    -48.00  50.00   1.00   25.00    --   21.18 -77.00 150.00   98
  9  ω      3.00  90.00   1.00   25.00    --   21.18  57.00 120.00   87
 10  ω      3.00  90.00   1.00   25.00    --   21.18  57.00  30.00   87
 11  ω    -89.00  -2.00   1.00   25.00    --  -20.71 -57.00 -30.00   87
 12  ω    -75.00   4.00   1.00   25.00    --  -20.71 124.00 -90.00   79
 13  ω     -4.00  75.00   1.00   25.00    --   21.18-124.00-169.00   79
 14  ω     34.00  95.00   1.00   25.00    --   21.18 179.00-180.00   61
 15  ω     34.00  95.00   1.00   25.00    --   21.18 179.00-120.00   61
 16  ω      3.00  90.00   1.00   25.00    --   21.18  57.00-180.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10883
_reflns_number_total             13648
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         13648
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+1.0164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0938
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,
 H41B), C42(H42A,H42B), C43(H43A,H43B), C44(H44A,H44B), C45(H45A,H45B),
 C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B), C50(H50A,H50B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36)
2.c Idealised Me refined as rotating group:
 C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.42700(3) 0.88025(3) 0.79326(2) 0.01599(7) Uani 1 1 d . . . . .
Si1 Si 0.44215(3) 0.79922(3) 0.67400(2) 0.01291(7) Uani 1 1 d . . . . .
Si2 Si 0.23981(3) 0.88496(3) 0.75907(2) 0.01362(7) Uani 1 1 d . . . . .
C1 C 0.19684(11) 1.00514(10) 0.71087(8) 0.0173(2) Uani 1 1 d . . . . .
C2 C 0.19179(13) 1.01102(12) 0.62768(9) 0.0246(3) Uani 1 1 d . . . . .
H2 H 0.208402 0.954264 0.594771 0.029 Uiso 1 1 calc R . . . .
C3 C 0.16263(14) 1.09936(13) 0.59256(11) 0.0323(3) Uani 1 1 d . . . . .
H3 H 0.159426 1.100640 0.536788 0.039 Uiso 1 1 calc R . . . .
C4 C 0.13842(13) 1.18518(12) 0.64035(11) 0.0310(3) Uani 1 1 d . . . . .
H4 H 0.120180 1.244903 0.617382 0.037 Uiso 1 1 calc R . . . .
C5 C 0.14160(13) 1.18127(12) 0.72242(10) 0.0300(3) Uani 1 1 d . . . . .
H5 H 0.124439 1.238238 0.754711 0.036 Uiso 1 1 calc R . . . .
C6 C 0.17036(12) 1.09250(11) 0.75738(9) 0.0240(3) Uani 1 1 d . . . . .
H6 H 0.172001 1.091263 0.812842 0.029 Uiso 1 1 calc R . . . .
C7 C 0.20913(11) 0.90805(10) 0.86303(8) 0.0164(2) Uani 1 1 d . . . . .
C8 C 0.29855(11) 0.96833(10) 0.94080(8) 0.0181(2) Uani 1 1 d . . . . .
H8 H 0.376096 0.994304 0.942021 0.022 Uiso 1 1 calc R . . . .
C9 C 0.27402(12) 0.99015(11) 1.01601(8) 0.0222(3) Uani 1 1 d . . . . .
H9 H 0.334789 1.030285 1.066815 0.027 Uiso 1 1 calc R . . . .
C10 C 0.15885(13) 0.95205(12) 1.01531(9) 0.0268(3) Uani 1 1 d . . . . .
H10 H 0.142102 0.967012 1.065525 0.032 Uiso 1 1 calc R . . . .
C11 C 0.06864(13) 0.89151(13) 0.93940(9) 0.0281(3) Uani 1 1 d . . . . .
H11 H -0.008559 0.865195 0.938763 0.034 Uiso 1 1 calc R . . . .
C12 C 0.09389(12) 0.87031(11) 0.86445(9) 0.0218(3) Uani 1 1 d . . . . .
H12 H 0.032699 0.830024 0.813903 0.026 Uiso 1 1 calc R . . . .
C13 C 0.12527(11) 0.75226(10) 0.68857(8) 0.0157(2) Uani 1 1 d . . . . .
C14 C 0.13886(12) 0.65044(11) 0.70825(9) 0.0227(3) Uani 1 1 d . . . . .
H14 H 0.202040 0.650235 0.756210 0.027 Uiso 1 1 calc R . . . .
C15 C 0.06024(14) 0.54945(11) 0.65788(10) 0.0304(3) Uani 1 1 d . . . . .
H15 H 0.071161 0.482814 0.672271 0.036 Uiso 1 1 calc R . . . .
C16 C -0.03426(13) 0.54833(12) 0.58632(10) 0.0291(3) Uani 1 1 d . . . . .
H16 H -0.086815 0.480952 0.552405 0.035 Uiso 1 1 calc R . . . .
C17 C -0.05027(12) 0.64759(12) 0.56542(9) 0.0242(3) Uani 1 1 d . . . . .
H17 H -0.113587 0.646977 0.517267 0.029 Uiso 1 1 calc R . . . .
C18 C 0.02831(11) 0.74876(11) 0.61637(8) 0.0196(2) Uani 1 1 d . . . . .
H18 H 0.016018 0.815092 0.602075 0.024 Uiso 1 1 calc R . . . .
C19 C 0.34759(11) 0.82106(10) 0.56844(8) 0.0146(2) Uani 1 1 d . . . . .
C20 C 0.23356(11) 0.74930(10) 0.52330(8) 0.0164(2) Uani 1 1 d . . . . .
H20 H 0.207890 0.687282 0.543276 0.020 Uiso 1 1 calc R . . . .
C21 C 0.15789(11) 0.76859(11) 0.44937(8) 0.0199(3) Uani 1 1 d . . . . .
H21 H 0.082470 0.719993 0.420760 0.024 Uiso 1 1 calc R . . . .
C22 C 0.19497(12) 0.86050(11) 0.41820(9) 0.0217(3) Uani 1 1 d . . . . .
H22 H 0.144156 0.874144 0.369219 0.026 Uiso 1 1 calc R . . . .
C23 C 0.30846(12) 0.93186(11) 0.46072(9) 0.0215(3) Uani 1 1 d . . . . .
H23 H 0.334242 0.992860 0.439737 0.026 Uiso 1 1 calc R . . . .
C24 C 0.38349(11) 0.91195(10) 0.53472(8) 0.0176(2) Uani 1 1 d . . . . .
H24 H 0.459323 0.960117 0.562499 0.021 Uiso 1 1 calc R . . . .
C25 C 0.60313(10) 0.84949(9) 0.68010(8) 0.0142(2) Uani 1 1 d . . . . .
C26 C 0.64359(11) 0.79424(10) 0.62048(8) 0.0181(2) Uani 1 1 d . . . . .
H26 H 0.590293 0.734094 0.577548 0.022 Uiso 1 1 calc R . . . .
C27 C 0.76085(12) 0.82654(11) 0.62352(9) 0.0209(3) Uani 1 1 d . . . . .
H27 H 0.785207 0.787666 0.583426 0.025 Uiso 1 1 calc R . . . .
C28 C 0.84159(11) 0.91686(11) 0.68647(9) 0.0210(3) Uani 1 1 d . . . . .
H28 H 0.920277 0.938708 0.689038 0.025 Uiso 1 1 calc R . . . .
C29 C 0.80360(11) 0.97404(11) 0.74538(8) 0.0206(3) Uani 1 1 d . . . . .
H29 H 0.856972 1.035144 0.787340 0.025 Uiso 1 1 calc R . . . .
C30 C 0.68623(11) 0.94091(10) 0.74237(8) 0.0177(2) Uani 1 1 d . . . . .
H30 H 0.662491 0.980331 0.782592 0.021 Uiso 1 1 calc R . . . .
C31 C 0.41213(10) 0.64068(10) 0.65454(8) 0.0153(2) Uani 1 1 d . . . . .
C32 C 0.39504(11) 0.57511(10) 0.57441(8) 0.0188(2) Uani 1 1 d . . . . .
H32 H 0.398123 0.609736 0.529775 0.023 Uiso 1 1 calc R . . . .
C33 C 0.37354(12) 0.45942(11) 0.55972(9) 0.0237(3) Uani 1 1 d . . . . .
H33 H 0.362549 0.418025 0.505861 0.028 Uiso 1 1 calc R . . . .
C34 C 0.36854(13) 0.40613(11) 0.62512(10) 0.0271(3) Uani 1 1 d . . . . .
H34 H 0.353915 0.328945 0.615511 0.032 Uiso 1 1 calc R . . . .
C35 C 0.38551(13) 0.46885(12) 0.70508(10) 0.0277(3) Uani 1 1 d . . . . .
H35 H 0.382675 0.433661 0.749471 0.033 Uiso 1 1 calc R . . . .
C36 C 0.40682(12) 0.58436(11) 0.71932(9) 0.0206(3) Uani 1 1 d . . . . .
H36 H 0.417805 0.625115 0.773392 0.025 Uiso 1 1 calc R . . . .
Na1 Na 0.71022(5) 0.44253(4) 0.87250(3) 0.02189(11) Uani 1 1 d . . . . .
O1 O 0.76872(8) 0.65228(7) 0.87164(6) 0.02129(19) Uani 1 1 d . . . . .
O2 O 0.67160(9) 0.59987(8) 0.99143(6) 0.0260(2) Uani 1 1 d . . . . .
O3 O 0.71772(10) 0.40366(9) 1.02589(7) 0.0294(2) Uani 1 1 d . . . . .
O4 O 0.59459(9) 0.25363(9) 0.86711(7) 0.0318(2) Uani 1 1 d . . . . .
O5 O 0.59457(9) 0.31747(8) 0.72290(6) 0.0253(2) Uani 1 1 d . . . . .
O6 O 0.79205(9) 0.48545(8) 0.75013(6) 0.0249(2) Uani 1 1 d . . . . .
O7 O 0.89041(9) 0.38753(8) 0.91755(7) 0.0298(2) Uani 1 1 d . . . . .
C37 C 0.69977(15) 0.44846(14) 0.66778(9) 0.0345(4) Uani 1 1 d . . . . .
H37A H 0.733053 0.458534 0.623156 0.041 Uiso 1 1 calc R . . . .
H37B H 0.641186 0.491148 0.664164 0.041 Uiso 1 1 calc R . . . .
C38 C 0.64256(15) 0.32776(14) 0.65663(10) 0.0364(4) Uani 1 1 d . . . . .
H38A H 0.579608 0.299412 0.600985 0.044 Uiso 1 1 calc R . . . .
H38B H 0.701151 0.285114 0.660049 0.044 Uiso 1 1 calc R . . . .
C39 C 0.53694(14) 0.20430(11) 0.71655(11) 0.0347(4) Uani 1 1 d . . . . .
H39A H 0.592458 0.158564 0.718237 0.042 Uiso 1 1 calc R . . . .
H39B H 0.470171 0.175625 0.662868 0.042 Uiso 1 1 calc R . . . .
C40 C 0.49426(13) 0.20113(12) 0.79005(11) 0.0358(4) Uani 1 1 d . . . . .
H40A H 0.432695 0.240502 0.785228 0.043 Uiso 1 1 calc R . . . .
H40B H 0.461062 0.124564 0.790804 0.043 Uiso 1 1 calc R . . . .
C41 C 0.57501(14) 0.22775(14) 0.94179(12) 0.0368(4) Uani 1 1 d . . . . .
H41A H 0.557044 0.147757 0.936750 0.044 Uiso 1 1 calc R . . . .
H41B H 0.508247 0.253522 0.949147 0.044 Uiso 1 1 calc R . . . .
C42 C 0.68705(14) 0.28533(13) 1.01721(11) 0.0335(3) Uani 1 1 d . . . . .
H42A H 0.675921 0.269060 1.069168 0.040 Uiso 1 1 calc R . . . .
H42B H 0.752237 0.256440 1.010143 0.040 Uiso 1 1 calc R . . . .
C43 C 0.65286(18) 0.45862(15) 1.06772(12) 0.0427(4) Uani 1 1 d . . . . .
H43A H 0.665575 0.442997 1.124094 0.051 Uiso 1 1 calc R . . . .
H43B H 0.568168 0.432860 1.034594 0.051 Uiso 1 1 calc R . . . .
C44 C 0.69676(17) 0.58095(14) 1.07551(10) 0.0374(4) Uani 1 1 d . . . . .
H44A H 0.656984 0.621889 1.106136 0.045 Uiso 1 1 calc R . . . .
H44B H 0.781969 0.606103 1.107015 0.045 Uiso 1 1 calc R . . . .
C45 C 0.72128(14) 0.71335(11) 0.99328(10) 0.0277(3) Uani 1 1 d . . . . .
H45A H 0.805145 0.736472 1.028744 0.033 Uiso 1 1 calc R . . . .
H45B H 0.680452 0.760946 1.017307 0.033 Uiso 1 1 calc R . . . .
C46 C 0.70704(13) 0.72325(11) 0.90373(10) 0.0265(3) Uani 1 1 d . . . . .
H46A H 0.623162 0.700965 0.868325 0.032 Uiso 1 1 calc R . . . .
H46B H 0.740065 0.799862 0.902992 0.032 Uiso 1 1 calc R . . . .
C47 C 0.78137(13) 0.67470(12) 0.79386(9) 0.0247(3) Uani 1 1 d . . . . .
H47A H 0.822244 0.752473 0.802791 0.030 Uiso 1 1 calc R . . . .
H47B H 0.703555 0.659087 0.749636 0.030 Uiso 1 1 calc R . . . .
C48 C 0.85245(13) 0.60100(12) 0.76734(9) 0.0254(3) Uani 1 1 d . . . . .
H48A H 0.866522 0.617614 0.716324 0.030 Uiso 1 1 calc R . . . .
H48B H 0.929298 0.616422 0.812617 0.030 Uiso 1 1 calc R . . . .
C49 C 0.89289(15) 0.29573(14) 0.85810(12) 0.0435(5) Uani 1 1 d . . . . .
H49A H 0.813186 0.249424 0.828090 0.065 Uiso 1 1 calc GR . . . .
H49B H 0.941282 0.253001 0.888285 0.065 Uiso 1 1 calc GR . . . .
H49C H 0.925858 0.322726 0.817731 0.065 Uiso 1 1 calc GR . . . .
C50 C 1.00604(13) 0.45422(12) 0.96863(10) 0.0291(3) Uani 1 1 d . . . . .
H50A H 1.046379 0.485827 0.932773 0.035 Uiso 1 1 calc R . . . .
H50B H 1.052615 0.409391 0.999083 0.035 Uiso 1 1 calc R . . . .


_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 Si1 2.1878(5) . ?
P1 Si2 2.1939(5) . ?
Si1 C19 1.8916(12) . ?
Si1 C25 1.9050(12) . ?
Si1 C31 1.9104(12) . ?
Si2 C1 1.9091(13) . ?
Si2 C7 1.8918(13) . ?
Si2 C13 1.8944(12) . ?
C1 C2 1.3962(19) . ?
C1 C6 1.4008(18) . ?
C2 C3 1.3922(19) . ?
C3 C4 1.382(2) . ?
C4 C5 1.378(2) . ?
C5 C6 1.394(2) . ?
C7 C8 1.4027(17) . ?
C7 C12 1.4002(18) . ?
C8 C9 1.3885(18) . ?
C9 C10 1.387(2) . ?
C10 C11 1.388(2) . ?
C11 C12 1.3884(19) . ?
C13 C14 1.3987(18) . ?
C13 C18 1.3992(17) . ?
C14 C15 1.3913(18) . ?
C15 C16 1.384(2) . ?
C16 C17 1.381(2) . ?
C17 C18 1.3952(18) . ?
C19 C20 1.4021(16) . ?
C19 C24 1.4027(17) . ?
C20 C21 1.3911(17) . ?
C21 C22 1.3908(19) . ?
C22 C23 1.3901(19) . ?
C23 C24 1.3921(18) . ?
C25 C26 1.4019(17) . ?
C25 C30 1.4004(17) . ?
C26 C27 1.3897(18) . ?
C27 C28 1.3882(19) . ?
C28 C29 1.3842(19) . ?
C29 C30 1.3922(18) . ?
C31 C32 1.4011(17) . ?
C31 C36 1.3975(17) . ?
C32 C33 1.3941(17) . ?
C33 C34 1.383(2) . ?
C34 C35 1.385(2) . ?
C35 C36 1.3923(18) . ?
Na1 O1 2.5932(10) . ?
Na1 O2 2.8109(11) . ?
Na1 O3 2.6769(12) . ?
Na1 O4 2.4795(11) . ?
Na1 O5 2.5549(11) . ?
Na1 O6 2.6296(11) . ?
Na1 O7 2.3744(11) . ?
O1 C46 1.4247(16) . ?
O1 C47 1.4265(16) . ?
O2 C44 1.4202(18) . ?
O2 C45 1.4251(17) . ?
O3 C42 1.4324(18) . ?
O3 C43 1.4198(19) . ?
O4 C40 1.4341(18) . ?
O4 C41 1.421(2) . ?
O5 C38 1.4208(19) . ?
O5 C39 1.4269(17) . ?
O6 C37 1.4283(17) . ?
O6 C48 1.4312(17) . ?
O7 C49 1.4205(18) . ?
O7 C50 1.4121(17) . ?
C37 C38 1.494(2) . ?
C39 C40 1.485(3) . ?
C41 C42 1.504(2) . ?
C43 C44 1.495(2) . ?
C45 C46 1.491(2) . ?
C47 C48 1.499(2) . ?
C50 C50 1.503(3) 2_767 ?

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
Si1 P1 Si2 105.059(18) . . ?
C19 Si1 P1 119.27(4) . . ?
C19 Si1 C25 105.51(5) . . ?
C19 Si1 C31 103.17(5) . . ?
C25 Si1 P1 108.29(4) . . ?
C25 Si1 C31 104.43(5) . . ?
C31 Si1 P1 114.86(4) . . ?
C1 Si2 P1 117.48(4) . . ?
C7 Si2 P1 106.47(4) . . ?
C7 Si2 C1 103.04(6) . . ?
C7 Si2 C13 105.73(5) . . ?
C13 Si2 P1 115.87(4) . . ?
C13 Si2 C1 106.87(6) . . ?
C2 C1 Si2 121.53(10) . . ?
C2 C1 C6 116.64(12) . . ?
C6 C1 Si2 121.82(10) . . ?
C3 C2 C1 121.92(13) . . ?
C4 C3 C2 120.18(15) . . ?
C5 C4 C3 119.27(13) . . ?
C4 C5 C6 120.47(13) . . ?
C5 C6 C1 121.51(14) . . ?
C8 C7 Si2 121.84(10) . . ?
C12 C7 Si2 120.93(9) . . ?
C12 C7 C8 117.14(12) . . ?
C9 C8 C7 121.56(12) . . ?
C10 C9 C8 119.97(12) . . ?
C9 C10 C11 119.77(13) . . ?
C10 C11 C12 119.88(13) . . ?
C11 C12 C7 121.68(12) . . ?
C14 C13 Si2 118.47(9) . . ?
C14 C13 C18 117.26(11) . . ?
C18 C13 Si2 124.25(10) . . ?
C15 C14 C13 121.65(13) . . ?
C16 C15 C14 119.89(14) . . ?
C17 C16 C15 119.80(12) . . ?
C16 C17 C18 120.17(13) . . ?
C17 C18 C13 121.23(13) . . ?
C20 C19 Si1 120.23(9) . . ?
C20 C19 C24 117.14(11) . . ?
C24 C19 Si1 122.50(9) . . ?
C21 C20 C19 121.61(11) . . ?
C22 C21 C20 120.04(12) . . ?
C23 C22 C21 119.59(12) . . ?
C22 C23 C24 119.95(12) . . ?
C23 C24 C19 121.65(12) . . ?
C26 C25 Si1 120.07(9) . . ?
C30 C25 Si1 123.20(9) . . ?
C30 C25 C26 116.73(11) . . ?
C27 C26 C25 122.06(12) . . ?
C28 C27 C26 119.94(12) . . ?
C29 C28 C27 119.23(12) . . ?
C28 C29 C30 120.59(12) . . ?
C29 C30 C25 121.43(12) . . ?
C32 C31 Si1 121.46(9) . . ?
C36 C31 Si1 121.87(9) . . ?
C36 C31 C32 116.67(11) . . ?
C33 C32 C31 121.85(12) . . ?
C34 C33 C32 120.09(13) . . ?
C33 C34 C35 119.33(12) . . ?
C34 C35 C36 120.31(13) . . ?
C35 C36 C31 121.75(13) . . ?
O1 Na1 O2 60.56(3) . . ?
O1 Na1 O3 114.11(4) . . ?
O1 Na1 O6 65.41(3) . . ?
O3 Na1 O2 59.95(3) . . ?
O4 Na1 O1 162.57(4) . . ?
O4 Na1 O2 109.06(4) . . ?
O4 Na1 O3 65.57(4) . . ?
O4 Na1 O5 64.01(4) . . ?
O4 Na1 O6 122.18(4) . . ?
O5 Na1 O1 113.07(4) . . ?
O5 Na1 O2 138.02(4) . . ?
O5 Na1 O3 129.51(4) . . ?
O5 Na1 O6 63.57(3) . . ?
O6 Na1 O2 125.89(4) . . ?
O6 Na1 O3 157.39(4) . . ?
O7 Na1 O1 106.92(4) . . ?
O7 Na1 O2 117.58(4) . . ?
O7 Na1 O3 78.34(4) . . ?
O7 Na1 O4 90.23(4) . . ?
O7 Na1 O5 104.11(4) . . ?
O7 Na1 O6 80.36(4) . . ?
C46 O1 Na1 118.17(8) . . ?
C46 O1 C47 111.11(10) . . ?
C47 O1 Na1 114.95(8) . . ?
C44 O2 Na1 115.79(8) . . ?
C44 O2 C45 111.42(12) . . ?
C45 O2 Na1 114.85(8) . . ?
C42 O3 Na1 107.88(9) . . ?
C43 O3 Na1 116.70(9) . . ?
C43 O3 C42 113.18(12) . . ?
C40 O4 Na1 116.19(8) . . ?
C41 O4 Na1 120.25(9) . . ?
C41 O4 C40 112.95(12) . . ?
C38 O5 Na1 118.88(8) . . ?
C38 O5 C39 111.74(12) . . ?
C39 O5 Na1 118.06(9) . . ?
C37 O6 Na1 111.46(8) . . ?
C37 O6 C48 112.13(11) . . ?
C48 O6 Na1 111.16(8) . . ?
C49 O7 Na1 113.01(9) . . ?
C50 O7 Na1 128.47(8) . . ?
C50 O7 C49 112.24(11) . . ?
O6 C37 C38 107.71(13) . . ?
O5 C38 C37 108.03(12) . . ?
O5 C39 C40 107.92(12) . . ?
O4 C40 C39 107.63(12) . . ?
O4 C41 C42 107.61(12) . . ?
O3 C42 C41 111.84(12) . . ?
O3 C43 C44 107.54(13) . . ?
O2 C44 C43 107.98(14) . . ?
O2 C45 C46 108.30(11) . . ?
O1 C46 C45 107.79(11) . . ?
O1 C47 C48 107.49(11) . . ?
O6 C48 C47 111.59(11) . . ?
O7 C50 C50 108.11(15) . 2_767 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: 1,2-dimethoxyethane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_glc2117_0m
_database_code_depnum_ccdc_archive 'CCDC 2126617'
loop_
_audit_author_name
_audit_author_address
'Gregoire Le Corre'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_audit_creation_date             2021-08-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
(E)-(mesityl((triphenylsilyl)oxy)methylene)(triphenylsilyl)phosphane
_chemical_formula_moiety         '0.21(C46 H41 O P Si2)'
_chemical_formula_sum            'C9.68 H8.63 O0.21 P0.21 Si0.42'
_chemical_formula_weight         146.72
_chemical_absolute_configuration ?
_chemical_melting_point          602
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.8439(2)
_cell_length_b                   17.8101(3)
_cell_length_c                   21.7832(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3819.05(12)
_cell_formula_units_Z            19
_cell_measurement_reflns_used    9959
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      72.40
_cell_measurement_theta_min      3.20
_shelx_estimated_absorpt_T_max   0.807
_shelx_estimated_absorpt_T_min   0.744
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.6255
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.212
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            62386
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.588
_diffrn_reflns_theta_min         3.205
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.783
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                7041
_reflns_number_total             7558
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.175
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 2962 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7558
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0312
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+0.9715P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0806
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), C40(H40), C36(H36), C5(H5), C32(H32), C24(H24), C7(H7),
 C46(H46), C37(H37), C12(H12), C14(H14), C30(H30), C42(H42), C39(H39), C31(H31),
  C28(H28), C45(H45), C34(H34), C33(H33), C38(H38), C20(H20), C19(H19),
 C15(H15), C25(H25), C44(H44), C27(H27), C22(H22), C43(H43), C26(H26), C21(H21),
  C13(H13)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C4(H4A,H4B,H4C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Si1 Si 0.22568(6) 0.55054(4) 0.39434(3) 0.02130(14) Uani 1 1 d . . . . .
Si2 Si 0.44797(6) 0.44666(4) 0.56201(3) 0.02292(14) Uani 1 1 d . . . . .
P1 P 0.57094(7) 0.43313(4) 0.47507(3) 0.02934(15) Uani 1 1 d . . . . .
O1 O 0.35660(17) 0.51517(9) 0.43511(7) 0.0238(3) Uani 1 1 d . . . . .
C16 C 0.3279(3) 0.58935(15) 0.27449(11) 0.0259(5) Uani 1 1 d . . . . .
H16 H 0.337777 0.536859 0.268117 0.031 Uiso 1 1 calc R . . . .
C18 C 0.1986(3) 0.65276(14) 0.49501(12) 0.0285(5) Uani 1 1 d . . . . .
H18 H 0.294338 0.658300 0.492010 0.034 Uiso 1 1 calc R . . . .
C11 C 0.2787(2) 0.61573(13) 0.33115(11) 0.0234(5) Uani 1 1 d . . . . .
C23 C 0.1170(3) 0.47381(14) 0.36357(11) 0.0259(5) Uani 1 1 d . . . . .
C41 C 0.4404(3) 0.54612(14) 0.59059(11) 0.0259(5) Uani 1 1 d . . . . .
C17 C 0.1315(3) 0.60465(13) 0.45445(11) 0.0240(5) Uani 1 1 d . . . . .
C40 C 0.2620(3) 0.32643(15) 0.54932(13) 0.0330(6) Uani 1 1 d . . . . .
H40 H 0.342014 0.296655 0.548609 0.040 Uiso 1 1 calc R . . . .
C29 C 0.5424(3) 0.38809(14) 0.62010(11) 0.0251(5) Uani 1 1 d . . . . .
C3 C 0.5997(3) 0.53035(14) 0.33178(11) 0.0266(5) Uani 1 1 d . . . . .
C36 C 0.1535(3) 0.44663(15) 0.55689(11) 0.0265(5) Uani 1 1 d . . . . .
H36 H 0.157980 0.499593 0.561677 0.032 Uiso 1 1 calc R . . . .
C5 C 0.6429(3) 0.52441(16) 0.27126(12) 0.0307(6) Uani 1 1 d . . . . .
H5 H 0.700857 0.562112 0.254949 0.037 Uiso 1 1 calc R . . . .
C32 C 0.6789(3) 0.30628(14) 0.71135(12) 0.0311(6) Uani 1 1 d . . . . .
H32 H 0.725444 0.278576 0.742128 0.037 Uiso 1 1 calc R . . . .
C1 C 0.4716(2) 0.47677(13) 0.42190(11) 0.0241(5) Uani 1 1 d . . . . .
C8 C 0.4809(3) 0.41140(15) 0.31986(12) 0.0290(5) Uani 1 1 d . . . . .
C24 C 0.0976(3) 0.40752(15) 0.39690(12) 0.0324(6) Uani 1 1 d . . . . .
H24 H 0.146222 0.399938 0.434065 0.039 Uiso 1 1 calc R . . . .
C6 C 0.6040(3) 0.46509(16) 0.23392(12) 0.0322(6) Uani 1 1 d . . . . .
C35 C 0.2732(3) 0.40477(14) 0.55594(11) 0.0251(5) Uani 1 1 d . . . . .
C7 C 0.5221(3) 0.40958(15) 0.25853(12) 0.0317(6) Uani 1 1 d . . . . .
H7 H 0.493254 0.369276 0.233112 0.038 Uiso 1 1 calc R . . . .
C46 C 0.3640(3) 0.56371(15) 0.64289(12) 0.0320(6) Uani 1 1 d . . . . .
H46 H 0.313287 0.525386 0.662748 0.038 Uiso 1 1 calc R . . . .
C37 C 0.0282(3) 0.41216(16) 0.55095(12) 0.0320(6) Uani 1 1 d . . . . .
H37 H -0.052138 0.441691 0.551304 0.038 Uiso 1 1 calc R . . . .
C12 C 0.2642(3) 0.69344(14) 0.33822(12) 0.0272(5) Uani 1 1 d . . . . .
H12 H 0.231353 0.712802 0.376048 0.033 Uiso 1 1 calc R . . . .
C14 C 0.3464(3) 0.71548(17) 0.23619(13) 0.0348(6) Uani 1 1 d . . . . .
H14 H 0.369546 0.749347 0.204160 0.042 Uiso 1 1 calc R . . . .
C30 C 0.4774(3) 0.36562(16) 0.67371(12) 0.0332(6) Uani 1 1 d . . . . .
H30 H 0.384471 0.378204 0.679431 0.040 Uiso 1 1 calc R . . . .
C42 C 0.5129(3) 0.60375(16) 0.56263(13) 0.0325(6) Uani 1 1 d . . . . .
H42 H 0.565584 0.593185 0.527119 0.039 Uiso 1 1 calc R . . . .
C2 C 0.5167(2) 0.47318(14) 0.35634(11) 0.0247(5) Uani 1 1 d . . . . .
C39 C 0.1366(3) 0.29185(16) 0.54381(14) 0.0378(6) Uani 1 1 d . . . . .
H39 H 0.131137 0.238850 0.539584 0.045 Uiso 1 1 calc R . . . .
C31 C 0.5446(3) 0.32518(15) 0.71933(12) 0.0332(6) Uani 1 1 d . . . . .
H31 H 0.497920 0.310783 0.755648 0.040 Uiso 1 1 calc R . . . .
C28 C 0.0427(3) 0.48359(16) 0.30969(12) 0.0326(6) Uani 1 1 d . . . . .
H28 H 0.053992 0.528330 0.286492 0.039 Uiso 1 1 calc R . . . .
C45 C 0.3612(4) 0.63642(17) 0.66623(14) 0.0412(7) Uani 1 1 d . . . . .
H45 H 0.309369 0.647487 0.701873 0.049 Uiso 1 1 calc R . . . .
C34 C 0.6783(3) 0.36762(15) 0.61320(12) 0.0305(5) Uani 1 1 d . . . . .
H34 H 0.725249 0.381285 0.576780 0.037 Uiso 1 1 calc R . . . .
C33 C 0.7461(3) 0.32769(17) 0.65845(13) 0.0353(6) Uani 1 1 d . . . . .
H33 H 0.839129 0.315019 0.653077 0.042 Uiso 1 1 calc R . . . .
C38 C 0.0190(3) 0.33469(17) 0.54447(13) 0.0357(6) Uani 1 1 d . . . . .
H38 H -0.067281 0.311269 0.540525 0.043 Uiso 1 1 calc R . . . .
C9 C 0.4007(3) 0.34644(16) 0.34467(15) 0.0395(7) Uani 1 1 d . . . . .
H9A H 0.340839 0.326850 0.312504 0.059 Uiso 1 1 calc GR . . . .
H9B H 0.345953 0.363266 0.379627 0.059 Uiso 1 1 calc GR . . . .
H9C H 0.463077 0.306798 0.358080 0.059 Uiso 1 1 calc GR . . . .
C20 C -0.0109(3) 0.68520(18) 0.54456(13) 0.0401(7) Uani 1 1 d . . . . .
H20 H -0.058934 0.712320 0.575197 0.048 Uiso 1 1 calc R . . . .
C19 C 0.1285(3) 0.69258(16) 0.53954(13) 0.0356(6) Uani 1 1 d . . . . .
H19 H 0.176190 0.724980 0.566651 0.043 Uiso 1 1 calc R . . . .
C15 C 0.3625(3) 0.63889(17) 0.22764(12) 0.0308(6) Uani 1 1 d . . . . .
H15 H 0.397004 0.620262 0.189872 0.037 Uiso 1 1 calc R . . . .
C25 C 0.0083(3) 0.35265(18) 0.37636(15) 0.0432(7) Uani 1 1 d . . . . .
H25 H -0.002575 0.307401 0.398930 0.052 Uiso 1 1 calc R . . . .
C44 C 0.4345(4) 0.69261(16) 0.63724(14) 0.0424(7) Uani 1 1 d . . . . .
H44 H 0.432727 0.742327 0.653028 0.051 Uiso 1 1 calc R . . . .
C27 C -0.0474(3) 0.42908(18) 0.28934(14) 0.0404(7) Uani 1 1 d . . . . .
H27 H -0.096875 0.436453 0.252390 0.048 Uiso 1 1 calc R . . . .
C22 C -0.0094(3) 0.59810(16) 0.46008(13) 0.0333(6) Uani 1 1 d . . . . .
H22 H -0.057730 0.565867 0.433062 0.040 Uiso 1 1 calc R . . . .
C43 C 0.5098(3) 0.67662(17) 0.58568(14) 0.0404(7) Uani 1 1 d . . . . .
H43 H 0.559597 0.715294 0.565808 0.048 Uiso 1 1 calc R . . . .
C4 C 0.6392(3) 0.59779(17) 0.36941(13) 0.0350(6) Uani 1 1 d . . . . .
H4A H 0.708742 0.626652 0.347475 0.053 Uiso 1 1 calc GR . . . .
H4B H 0.675529 0.581203 0.409047 0.053 Uiso 1 1 calc GR . . . .
H4C H 0.559202 0.629436 0.376204 0.053 Uiso 1 1 calc GR . . . .
C26 C -0.0648(3) 0.36405(19) 0.32301(15) 0.0448(7) Uani 1 1 d . . . . .
H26 H -0.127347 0.326983 0.309415 0.054 Uiso 1 1 calc R . . . .
C10 C 0.6506(4) 0.46097(18) 0.16783(13) 0.0431(7) Uani 1 1 d . . . . .
H10A H 0.642992 0.510711 0.148909 0.065 Uiso 1 1 calc GR . . . .
H10B H 0.593547 0.425224 0.145349 0.065 Uiso 1 1 calc GR . . . .
H10C H 0.745410 0.444301 0.166428 0.065 Uiso 1 1 calc GR . . . .
C21 C -0.0801(3) 0.63831(19) 0.50493(15) 0.0423(7) Uani 1 1 d . . . . .
H21 H -0.175937 0.633392 0.508168 0.051 Uiso 1 1 calc R . . . .
C13 C 0.2967(3) 0.74273(15) 0.29127(13) 0.0340(6) Uani 1 1 d . . . . .
H13 H 0.284815 0.795224 0.296888 0.041 Uiso 1 1 calc R . . . .


_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
Si1 O1 1.6871(17) . ?
Si1 C11 1.875(2) . ?
Si1 C23 1.861(3) . ?
Si1 C17 1.872(2) . ?
Si2 P1 2.2604(9) . ?
Si2 C41 1.879(3) . ?
Si2 C29 1.885(2) . ?
Si2 C35 1.880(3) . ?
P1 C1 1.704(2) . ?
O1 C1 1.354(3) . ?
C16 H16 0.9500 . ?
C16 C11 1.407(3) . ?
C16 C15 1.391(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.397(4) . ?
C18 C19 1.386(4) . ?
C11 C12 1.400(3) . ?
C23 C24 1.399(4) . ?
C23 C28 1.394(4) . ?
C41 C46 1.401(4) . ?
C41 C42 1.390(4) . ?
C17 C22 1.397(4) . ?
C40 H40 0.9500 . ?
C40 C35 1.407(4) . ?
C40 C39 1.384(4) . ?
C29 C30 1.390(4) . ?
C29 C34 1.395(4) . ?
C3 C5 1.389(4) . ?
C3 C2 1.411(4) . ?
C3 C4 1.505(4) . ?
C36 H36 0.9500 . ?
C36 C35 1.395(4) . ?
C36 C37 1.383(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.376(4) . ?
C32 C33 1.382(4) . ?
C1 C2 1.497(3) . ?
C8 C7 1.397(4) . ?
C8 C2 1.402(4) . ?
C8 C9 1.501(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(4) . ?
C6 C7 1.383(4) . ?
C6 C10 1.513(4) . ?
C7 H7 0.9500 . ?
C46 H46 0.9500 . ?
C46 C45 1.391(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.386(4) . ?
C14 C13 1.384(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.394(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.392(4) . ?
C39 H39 0.9500 . ?
C39 C38 1.387(4) . ?
C31 H31 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.388(4) . ?
C45 H45 0.9500 . ?
C45 C44 1.386(5) . ?
C34 H34 0.9500 . ?
C34 C33 1.387(4) . ?
C33 H33 0.9500 . ?
C38 H38 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C19 1.382(5) . ?
C20 C21 1.381(5) . ?
C19 H19 0.9500 . ?
C15 H15 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.382(5) . ?
C44 H44 0.9500 . ?
C44 C43 1.375(5) . ?
C27 H27 0.9500 . ?
C27 C26 1.382(5) . ?
C22 H22 0.9500 . ?
C22 C21 1.397(4) . ?
C43 H43 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C26 H26 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C21 H21 0.9500 . ?
C13 H13 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
O1 Si1 C11 113.90(10) . . ?
O1 Si1 C23 110.78(10) . . ?
O1 Si1 C17 101.69(10) . . ?
C23 Si1 C11 110.51(11) . . ?
C23 Si1 C17 110.19(11) . . ?
C17 Si1 C11 109.42(11) . . ?
C41 Si2 P1 113.53(8) . . ?
C41 Si2 C29 108.59(11) . . ?
C41 Si2 C35 111.19(11) . . ?
C29 Si2 P1 103.85(8) . . ?
C35 Si2 P1 112.88(8) . . ?
C35 Si2 C29 106.18(11) . . ?
C1 P1 Si2 102.34(9) . . ?
C1 O1 Si1 135.70(15) . . ?
C11 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C11 121.1(2) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C19 C18 C17 121.4(3) . . ?
C16 C11 Si1 122.22(19) . . ?
C12 C11 Si1 120.21(19) . . ?
C12 C11 C16 117.5(2) . . ?
C24 C23 Si1 120.7(2) . . ?
C28 C23 Si1 120.9(2) . . ?
C28 C23 C24 118.1(2) . . ?
C46 C41 Si2 120.10(19) . . ?
C42 C41 Si2 122.0(2) . . ?
C42 C41 C46 117.8(2) . . ?
C18 C17 Si1 121.60(19) . . ?
C22 C17 Si1 120.7(2) . . ?
C22 C17 C18 117.7(2) . . ?
C35 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C35 121.3(3) . . ?
C30 C29 Si2 119.8(2) . . ?
C30 C29 C34 117.2(2) . . ?
C34 C29 Si2 123.03(19) . . ?
C5 C3 C2 118.8(2) . . ?
C5 C3 C4 119.9(2) . . ?
C2 C3 C4 121.3(2) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C37 C36 C35 121.0(2) . . ?
C3 C5 H5 119.0 . . ?
C6 C5 C3 122.0(3) . . ?
C6 C5 H5 119.0 . . ?
C31 C32 H32 120.1 . . ?
C31 C32 C33 119.9(3) . . ?
C33 C32 H32 120.1 . . ?
O1 C1 P1 124.47(18) . . ?
O1 C1 C2 118.2(2) . . ?
C2 C1 P1 117.33(17) . . ?
C7 C8 C2 119.2(2) . . ?
C7 C8 C9 118.6(2) . . ?
C2 C8 C9 122.2(2) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 C23 120.9(3) . . ?
C25 C24 H24 119.6 . . ?
C5 C6 C10 120.7(3) . . ?
C7 C6 C5 118.6(2) . . ?
C7 C6 C10 120.7(3) . . ?
C40 C35 Si2 118.2(2) . . ?
C36 C35 Si2 124.07(18) . . ?
C36 C35 C40 117.7(2) . . ?
C8 C7 H7 119.2 . . ?
C6 C7 C8 121.5(3) . . ?
C6 C7 H7 119.2 . . ?
C41 C46 H46 119.5 . . ?
C45 C46 C41 121.1(3) . . ?
C45 C46 H46 119.5 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(3) . . ?
C38 C37 H37 119.7 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.5(2) . . ?
C13 C12 H12 119.3 . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.1(2) . . ?
C29 C30 H30 119.0 . . ?
C29 C30 C31 122.0(3) . . ?
C31 C30 H30 119.0 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.2(3) . . ?
C43 C42 H42 119.4 . . ?
C3 C2 C1 120.2(2) . . ?
C8 C2 C3 119.8(2) . . ?
C8 C2 C1 120.0(2) . . ?
C40 C39 H39 120.0 . . ?
C40 C39 C38 119.9(3) . . ?
C38 C39 H39 120.0 . . ?
C32 C31 C30 119.5(2) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C23 C28 H28 119.4 . . ?
C27 C28 C23 121.1(3) . . ?
C27 C28 H28 119.4 . . ?
C46 C45 H45 120.2 . . ?
C44 C45 C46 119.7(3) . . ?
C44 C45 H45 120.2 . . ?
C29 C34 H34 119.4 . . ?
C33 C34 C29 121.3(2) . . ?
C33 C34 H34 119.4 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C37 C38 H38 120.2 . . ?
C39 C38 C37 119.5(3) . . ?
C39 C38 H38 120.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C21 C20 C19 119.9(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 120.0 . . ?
C16 C15 H15 120.1 . . ?
C14 C15 C16 119.9(2) . . ?
C14 C15 H15 120.1 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(3) . . ?
C26 C25 H25 120.1 . . ?
C45 C44 H44 119.9 . . ?
C43 C44 C45 120.2(3) . . ?
C43 C44 H44 119.9 . . ?
C28 C27 H27 120.1 . . ?
C26 C27 C28 119.8(3) . . ?
C26 C27 H27 120.1 . . ?
C17 C22 H22 119.6 . . ?
C17 C22 C21 120.9(3) . . ?
C21 C22 H22 119.6 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26 119.8 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_exp_5191
_database_code_depnum_ccdc_archive 'CCDC 2126619'
loop_
_audit_author_name
_audit_author_address
'Gregoire Le Corre'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_audit_creation_date             2020-09-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
Cyano(triphenylsilyl)phosphanido[1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene]silver(I)
_chemical_formula_moiety         '0.22(C46 H51 Ag N3 P Si)'
_chemical_formula_sum            'C10.22 H11.33 Ag0.22 N0.67 P0.22 Si0.22'
_chemical_formula_weight         180.63
_chemical_absolute_configuration syn
_chemical_melting_point          453
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'
Ag Ag -0.8971 1.1015 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.5649(2)
_cell_length_b                   20.0490(3)
_cell_length_c                   21.8272(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4185.73(12)
_cell_formula_units_Z            18
_cell_measurement_reflns_used    16719
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      28.6640
_cell_measurement_theta_min      2.0350
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81879
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.16b (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.909
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            36466
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.014
_diffrn_reflns_theta_min         1.866
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0839
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  19.30   0.70   19.57    --  -16.28 -99.00 150.00   49
  2  ω    -90.00 -58.50   0.70   19.57    --  -16.28-179.00 -60.00   45
  3  ω      3.00  84.20   0.70   19.57    --   16.36  57.00 120.00  116
  4  ω      4.00  84.50   0.70   19.57    --   16.36  57.00  30.00  115
  5  ω      2.00  84.60   0.70   19.57    --   16.36  57.00 -60.00  118
  6  ω     -2.00  84.10   0.70   19.57    --   16.36  57.00-150.00  123
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0365166000
_diffrn_orient_matrix_UB_12      0.0306958000
_diffrn_orient_matrix_UB_13      -0.0022639000
_diffrn_orient_matrix_UB_21      -0.0636967000
_diffrn_orient_matrix_UB_22      0.0175746000
_diffrn_orient_matrix_UB_23      0.0039617000
_diffrn_orient_matrix_UB_31      0.0103592000
_diffrn_orient_matrix_UB_32      0.0000054000
_diffrn_orient_matrix_UB_33      0.0321845000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.742
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.837
_reflns_number_gt                9188
_reflns_number_total             9768
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.16b (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.057
_refine_ls_abs_structure_details 
;
 Flack x determined using 3693 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.202(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         9768
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0278
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0253P)²+1.1450P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0590
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00A(H00A), C00R(H00R), C00W(H00W), C012(H012)
2.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C009(H009), C00F(H00F), C00I(H00I), C00J(H00J), C00K(H00K),
 C00M(H00M), C00N(H00N), C00O(H00O), C00S(H00S), C00T(H00T), C00U(H00U),
 C00X(H00X), C010(H010), C011(H011), C014(H014), C015(H015), C016(H016),
 C017(H017), C019(H019), C01A(H01G), C01B(H01H), C01C(H01I)
2.c Idealised Me refined as rotating group:
 C00Q(H00B,H00C,H00D), C00Y(H00E,H00G,H00H), C013(H01A,H01B,H01C), C018(H01D,
 H01E,H01F), C01D(H01J,H01K,H01L), C01E(H01M,H01N,H01O), C01F(H01P,H01Q,H01R),
 C01G(H01S,H01T,H01U)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Ag00 Ag 0.61782(2) 0.38163(2) 0.68118(2) 0.01858(6) Uani 1 1 d . . . . .
P002 P 0.75666(8) 0.46553(4) 0.63421(3) 0.01886(16) Uani 1 1 d . . . . .
Si00 Si 0.62346(10) 0.51574(4) 0.56357(3) 0.01776(16) Uani 1 1 d . . . . .
N004 N 0.3754(3) 0.29802(11) 0.74046(10) 0.0178(5) Uani 1 1 d . . . . .
N005 N 0.5591(2) 0.23850(12) 0.73118(10) 0.0172(5) Uani 1 1 d . . . . .
C006 C 0.3415(3) 0.23517(15) 0.76196(13) 0.0214(6) Uani 1 1 d . . . . .
H006 H 0.255425 0.221564 0.777354 0.026 Uiso 1 1 calc R . . . .
C007 C 0.6969(3) 0.60179(14) 0.55313(12) 0.0202(6) Uani 1 1 d . . . . .
N008 N 0.7505(3) 0.57215(14) 0.72570(12) 0.0319(6) Uani 1 1 d . . . . .
C009 C 0.4564(3) 0.19783(15) 0.75629(13) 0.0213(6) Uani 1 1 d . . . . .
H009 H 0.465898 0.153187 0.767075 0.026 Uiso 1 1 calc R . . . .
C00A C 0.6346(4) 0.17058(15) 0.61899(13) 0.0273(7) Uani 1 1 d . . . . .
H00A H 0.539579 0.170741 0.635750 0.033 Uiso 1 1 calc R . . . .
C00B C 0.6542(3) 0.46674(15) 0.49165(13) 0.0217(6) Uani 1 1 d . . . . .
C00C C 0.2783(3) 0.35359(15) 0.74155(13) 0.0203(6) Uani 1 1 d . . . . .
C00D C 0.5098(3) 0.30092(14) 0.72112(12) 0.0168(6) Uani 1 1 d . . . . .
C00E C 0.7018(3) 0.21584(14) 0.72395(13) 0.0188(6) Uani 1 1 d . . . . .
C00F C 0.3954(4) 0.54288(15) 0.64303(14) 0.0265(7) Uani 1 1 d . . . . .
H00F H 0.463680 0.546883 0.673146 0.032 Uiso 1 1 calc R . . . .
C00G C 0.7957(3) 0.22879(16) 0.77135(13) 0.0229(7) Uani 1 1 d . . . . .
C00H C 0.7353(3) 0.17752(14) 0.67208(13) 0.0230(6) Uani 1 1 d . . . . .
C00I C 0.8684(4) 0.14947(14) 0.67087(13) 0.0277(7) Uani 1 1 d . . . . .
H00I H 0.895291 0.123612 0.637512 0.033 Uiso 1 1 calc R . . . .
C00J C 0.9270(3) 0.19914(17) 0.76726(15) 0.0285(7) Uani 1 1 d . . . . .
H00J H 0.992223 0.206403 0.798139 0.034 Uiso 1 1 calc R . . . .
C00K C 0.2561(4) 0.55556(17) 0.65763(16) 0.0325(8) Uani 1 1 d . . . . .
H00K H 0.232254 0.569498 0.696907 0.039 Uiso 1 1 calc R . . . .
C00L C 0.2837(3) 0.39758(15) 0.79060(14) 0.0243(7) Uani 1 1 d . . . . .
C00M C 0.6397(4) 0.49596(16) 0.43422(13) 0.0281(7) Uani 1 1 d . . . . .
H00M H 0.604636 0.539122 0.431384 0.034 Uiso 1 1 calc R . . . .
C00N C 0.1842(4) 0.44824(16) 0.79238(16) 0.0293(7) Uani 1 1 d . . . . .
H00N H 0.185447 0.479016 0.824249 0.035 Uiso 1 1 calc R . . . .
C00O C 0.1541(4) 0.54747(18) 0.61409(16) 0.0348(8) Uani 1 1 d . . . . .
H00O H 0.060982 0.555462 0.623982 0.042 Uiso 1 1 calc R . . . .
C00P C 0.1780(3) 0.35762(15) 0.69499(14) 0.0240(7) Uani 1 1 d . . . . .
C00Q C 0.2801(4) 0.33640(19) 0.59181(16) 0.0378(9) Uani 1 1 d . . . . .
H00B H 0.252572 0.380419 0.579412 0.057 Uiso 1 1 calc GR . . . .
H00C H 0.278437 0.307170 0.556982 0.057 Uiso 1 1 calc GR . . . .
H00D H 0.372963 0.337817 0.608462 0.057 Uiso 1 1 calc GR . . . .
C00R C 0.7594(3) 0.27246(16) 0.82607(14) 0.0291(7) Uani 1 1 d . . . . .
H00R H 0.661981 0.286763 0.821382 0.035 Uiso 1 1 calc R . . . .
C00S C 0.8348(3) 0.61016(17) 0.53387(14) 0.0275(7) Uani 1 1 d . . . . .
H00S H 0.886725 0.572892 0.522693 0.033 Uiso 1 1 calc R . . . .
C00T C 0.6761(4) 0.46227(18) 0.38103(14) 0.0324(8) Uani 1 1 d . . . . .
H00T H 0.665238 0.482965 0.343195 0.039 Uiso 1 1 calc R . . . .
C00U C 0.1894(4) 0.52755(19) 0.55579(16) 0.0346(8) Uani 1 1 d . . . . .
H00U H 0.119992 0.521428 0.526493 0.041 Uiso 1 1 calc R . . . .
C00V C 0.7473(3) 0.53032(15) 0.68965(13) 0.0225(6) Uani 1 1 d . . . . .
C00W C 0.1791(3) 0.31066(16) 0.64035(14) 0.0276(7) Uani 1 1 d . . . . .
H00W H 0.213386 0.267223 0.654431 0.033 Uiso 1 1 calc R . . . .
C00X C 0.8208(4) 0.72854(17) 0.54642(15) 0.0332(8) Uani 1 1 d . . . . .
H00X H 0.862229 0.770451 0.544590 0.040 Uiso 1 1 calc R . . . .
C00Y C 0.6484(4) 0.23099(17) 0.57620(14) 0.0368(9) Uani 1 1 d . . . . .
H00E H 0.632952 0.271221 0.599071 0.055 Uiso 1 1 calc GR . . . .
H00G H 0.580298 0.227732 0.544023 0.055 Uiso 1 1 calc GR . . . .
H00H H 0.740490 0.231793 0.558745 0.055 Uiso 1 1 calc GR . . . .
C00Z C 0.4339(3) 0.52414(15) 0.58343(14) 0.0211(6) Uani 1 1 d . . . . .
C010 C 0.6222(4) 0.65912(15) 0.56795(14) 0.0311(7) Uani 1 1 d . . . . .
H010 H 0.529514 0.655351 0.580345 0.037 Uiso 1 1 calc R . . . .
C011 C 0.7280(4) 0.39878(18) 0.38395(15) 0.0333(8) Uani 1 1 d . . . . .
H011 H 0.753910 0.376492 0.348351 0.040 Uiso 1 1 calc R . . . .
C012 C 0.3936(4) 0.39325(16) 0.84060(14) 0.0342(8) Uani 1 1 d . . . . .
H012 H 0.434973 0.348577 0.838822 0.041 Uiso 1 1 calc R . . . .
C013 C 0.0335(4) 0.30032(19) 0.61291(17) 0.0376(9) Uani 1 1 d . . . . .
H01A H -0.031031 0.288760 0.644875 0.056 Uiso 1 1 calc GR . . . .
H01B H 0.036872 0.264977 0.583266 0.056 Uiso 1 1 calc GR . . . .
H01C H 0.003319 0.340720 0.593359 0.056 Uiso 1 1 calc GR . . . .
C014 C 0.0817(3) 0.40888(17) 0.69937(15) 0.0294(8) Uani 1 1 d . . . . .
H014 H 0.013906 0.413432 0.669123 0.035 Uiso 1 1 calc R . . . .
C015 C 0.3290(3) 0.51653(17) 0.54055(14) 0.0280(7) Uani 1 1 d . . . . .
H015 H 0.351823 0.503820 0.500813 0.034 Uiso 1 1 calc R . . . .
C016 C 0.7054(4) 0.40144(17) 0.49322(15) 0.0334(8) Uani 1 1 d . . . . .
H016 H 0.715250 0.379952 0.530732 0.040 Uiso 1 1 calc R . . . .
C017 C 0.0838(4) 0.45314(17) 0.74726(17) 0.0351(8) Uani 1 1 d . . . . .
H017 H 0.016997 0.486750 0.749323 0.042 Uiso 1 1 calc R . . . .
C018 C 0.6524(5) 0.10677(18) 0.58211(17) 0.0447(10) Uani 1 1 d . . . . .
H01D H 0.740862 0.107636 0.561343 0.067 Uiso 1 1 calc GR . . . .
H01E H 0.578444 0.103355 0.552552 0.067 Uiso 1 1 calc GR . . . .
H01F H 0.649153 0.069057 0.609172 0.067 Uiso 1 1 calc GR . . . .
C019 C 0.8960(4) 0.67234(17) 0.53099(15) 0.0331(7) Uani 1 1 d . . . . .
H019 H 0.988580 0.676391 0.518561 0.040 Uiso 1 1 calc R . . . .
C01A C 0.9615(4) 0.15952(17) 0.71861(15) 0.0313(8) Uani 1 1 d . . . . .
H01G H 1.048692 0.139030 0.717542 0.038 Uiso 1 1 calc R . . . .
C01B C 0.7415(4) 0.36821(18) 0.44003(16) 0.0405(9) Uani 1 1 d . . . . .
H01H H 0.775275 0.324774 0.442205 0.049 Uiso 1 1 calc R . . . .
C01C C 0.6834(4) 0.72196(17) 0.56461(17) 0.0375(9) Uani 1 1 d . . . . .
H01I H 0.631490 0.759632 0.574663 0.045 Uiso 1 1 calc R . . . .
C01D C 0.3306(4) 0.40234(18) 0.90457(15) 0.0411(10) Uani 1 1 d . . . . .
H01J H 0.299871 0.447608 0.909411 0.062 Uiso 1 1 calc GR . . . .
H01K H 0.400086 0.392345 0.934969 0.062 Uiso 1 1 calc GR . . . .
H01L H 0.252505 0.372752 0.909433 0.062 Uiso 1 1 calc GR . . . .
C01E C 0.5103(4) 0.4435(2) 0.8306(2) 0.0546(12) Uani 1 1 d . . . . .
H01M H 0.555075 0.434784 0.792041 0.082 Uiso 1 1 calc GR . . . .
H01N H 0.577505 0.439718 0.863042 0.082 Uiso 1 1 calc GR . . . .
H01O H 0.471954 0.487758 0.830303 0.082 Uiso 1 1 calc GR . . . .
C01F C 0.7707(6) 0.2352(2) 0.88604(17) 0.0603(13) Uani 1 1 d . . . . .
H01P H 0.708445 0.197667 0.885551 0.090 Uiso 1 1 calc GR . . . .
H01Q H 0.745901 0.264417 0.919163 0.090 Uiso 1 1 calc GR . . . .
H01R H 0.864981 0.219910 0.891521 0.090 Uiso 1 1 calc GR . . . .
C01G C 0.8496(5) 0.3345(2) 0.8271(2) 0.0684(15) Uani 1 1 d . . . . .
H01S H 0.946163 0.321842 0.830276 0.103 Uiso 1 1 calc GR . . . .
H01T H 0.824470 0.361540 0.861660 0.103 Uiso 1 1 calc GR . . . .
H01U H 0.835450 0.359315 0.790029 0.103 Uiso 1 1 calc GR . . . .


_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
Ag00 P002 2.3758(8) . ?
Ag00 C00D 2.108(3) . ?
P002 Si00 2.2392(11) . ?
P002 C00V 1.778(3) . ?
Si00 C007 1.877(3) . ?
Si00 C00B 1.875(3) . ?
Si00 C00Z 1.872(3) . ?
N004 C006 1.383(4) . ?
N004 C00C 1.451(4) . ?
N004 C00D 1.354(4) . ?
N005 C009 1.389(4) . ?
N005 C00D 1.355(4) . ?
N005 C00E 1.447(4) . ?
C006 H006 0.9300 . ?
C006 C009 1.336(4) . ?
C007 C00S 1.394(4) . ?
C007 C010 1.392(4) . ?
N008 C00V 1.150(4) . ?
C009 H009 0.9300 . ?
C00A H00A 0.9800 . ?
C00A C00H 1.513(4) . ?
C00A C00Y 1.535(4) . ?
C00A C018 1.521(4) . ?
C00B C00M 1.391(4) . ?
C00B C016 1.398(4) . ?
C00C C00L 1.388(4) . ?
C00C C00P 1.400(4) . ?
C00E C00G 1.394(4) . ?
C00E C00H 1.405(4) . ?
C00F H00F 0.9300 . ?
C00F C00K 1.394(5) . ?
C00F C00Z 1.403(4) . ?
C00G C00J 1.392(4) . ?
C00G C00R 1.521(4) . ?
C00H C00I 1.393(4) . ?
C00I H00I 0.9300 . ?
C00I C01A 1.385(5) . ?
C00J H00J 0.9300 . ?
C00J C01A 1.367(5) . ?
C00K H00K 0.9300 . ?
C00K C00O 1.372(5) . ?
C00L C00N 1.392(4) . ?
C00L C012 1.517(4) . ?
C00M H00M 0.9300 . ?
C00M C00T 1.388(4) . ?
C00N H00N 0.9300 . ?
C00N C017 1.379(5) . ?
C00O H00O 0.9300 . ?
C00O C00U 1.376(5) . ?
C00P C00W 1.519(4) . ?
C00P C014 1.384(4) . ?
C00Q H00B 0.9600 . ?
C00Q H00C 0.9600 . ?
C00Q H00D 0.9600 . ?
C00Q C00W 1.524(5) . ?
C00R H00R 0.9800 . ?
C00R C01F 1.511(5) . ?
C00R C01G 1.513(5) . ?
C00S H00S 0.9300 . ?
C00S C019 1.379(5) . ?
C00T H00T 0.9300 . ?
C00T C011 1.368(5) . ?
C00U H00U 0.9300 . ?
C00U C015 1.393(5) . ?
C00W H00W 0.9800 . ?
C00W C013 1.530(5) . ?
C00X H00X 0.9300 . ?
C00X C019 1.379(5) . ?
C00X C01C 1.379(5) . ?
C00Y H00E 0.9600 . ?
C00Y H00G 0.9600 . ?
C00Y H00H 0.9600 . ?
C00Z C015 1.381(4) . ?
C010 H010 0.9300 . ?
C010 C01C 1.391(5) . ?
C011 H011 0.9300 . ?
C011 C01B 1.375(5) . ?
C012 H012 0.9800 . ?
C012 C01D 1.531(5) . ?
C012 C01E 1.519(5) . ?
C013 H01A 0.9600 . ?
C013 H01B 0.9600 . ?
C013 H01C 0.9600 . ?
C014 H014 0.9300 . ?
C014 C017 1.371(5) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C01B 1.382(5) . ?
C017 H017 0.9300 . ?
C018 H01D 0.9600 . ?
C018 H01E 0.9600 . ?
C018 H01F 0.9600 . ?
C019 H019 0.9300 . ?
C01A H01G 0.9300 . ?
C01B H01H 0.9300 . ?
C01C H01I 0.9300 . ?
C01D H01J 0.9600 . ?
C01D H01K 0.9600 . ?
C01D H01L 0.9600 . ?
C01E H01M 0.9600 . ?
C01E H01N 0.9600 . ?
C01E H01O 0.9600 . ?
C01F H01P 0.9600 . ?
C01F H01Q 0.9600 . ?
C01F H01R 0.9600 . ?
C01G H01S 0.9600 . ?
C01G H01T 0.9600 . ?
C01G H01U 0.9600 . ?

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
C00D Ag00 P002 174.67(8) . . ?
Si00 P002 Ag00 107.30(4) . . ?
C00V P002 Ag00 101.26(10) . . ?
C00V P002 Si00 96.40(10) . . ?
C007 Si00 P002 106.49(10) . . ?
C00B Si00 P002 104.58(10) . . ?
C00B Si00 C007 108.74(13) . . ?
C00Z Si00 P002 115.60(10) . . ?
C00Z Si00 C007 107.94(14) . . ?
C00Z Si00 C00B 113.14(14) . . ?
C006 N004 C00C 122.9(3) . . ?
C00D N004 C006 111.6(2) . . ?
C00D N004 C00C 125.4(2) . . ?
C009 N005 C00E 121.7(2) . . ?
C00D N005 C009 111.1(2) . . ?
C00D N005 C00E 126.9(2) . . ?
N004 C006 H006 126.7 . . ?
C009 C006 N004 106.6(3) . . ?
C009 C006 H006 126.7 . . ?
C00S C007 Si00 120.1(2) . . ?
C010 C007 Si00 122.6(2) . . ?
C010 C007 C00S 117.1(3) . . ?
N005 C009 H009 126.6 . . ?
C006 C009 N005 106.8(3) . . ?
C006 C009 H009 126.6 . . ?
C00H C00A H00A 107.7 . . ?
C00H C00A C00Y 109.8(3) . . ?
C00H C00A C018 114.3(3) . . ?
C00Y C00A H00A 107.7 . . ?
C018 C00A H00A 107.7 . . ?
C018 C00A C00Y 109.4(3) . . ?
C00M C00B Si00 121.2(2) . . ?
C00M C00B C016 116.8(3) . . ?
C016 C00B Si00 121.7(2) . . ?
C00L C00C N004 118.5(3) . . ?
C00L C00C C00P 123.3(3) . . ?
C00P C00C N004 118.1(3) . . ?
N004 C00D Ag00 128.8(2) . . ?
N004 C00D N005 103.9(2) . . ?
N005 C00D Ag00 127.2(2) . . ?
C00G C00E N005 117.9(3) . . ?
C00G C00E C00H 123.6(3) . . ?
C00H C00E N005 118.3(3) . . ?
C00K C00F H00F 119.6 . . ?
C00K C00F C00Z 120.8(3) . . ?
C00Z C00F H00F 119.6 . . ?
C00E C00G C00R 122.9(3) . . ?
C00J C00G C00E 117.0(3) . . ?
C00J C00G C00R 120.1(3) . . ?
C00E C00H C00A 121.5(3) . . ?
C00I C00H C00A 122.0(3) . . ?
C00I C00H C00E 116.4(3) . . ?
C00H C00I H00I 119.5 . . ?
C01A C00I C00H 121.0(3) . . ?
C01A C00I H00I 119.5 . . ?
C00G C00J H00J 119.5 . . ?
C01A C00J C00G 121.1(3) . . ?
C01A C00J H00J 119.5 . . ?
C00F C00K H00K 120.0 . . ?
C00O C00K C00F 120.0(3) . . ?
C00O C00K H00K 120.0 . . ?
C00C C00L C00N 117.4(3) . . ?
C00C C00L C012 123.0(3) . . ?
C00N C00L C012 119.7(3) . . ?
C00B C00M H00M 119.2 . . ?
C00T C00M C00B 121.6(3) . . ?
C00T C00M H00M 119.2 . . ?
C00L C00N H00N 119.7 . . ?
C017 C00N C00L 120.5(3) . . ?
C017 C00N H00N 119.7 . . ?
C00K C00O H00O 120.0 . . ?
C00K C00O C00U 120.0(3) . . ?
C00U C00O H00O 120.0 . . ?
C00C C00P C00W 122.0(3) . . ?
C014 C00P C00C 116.7(3) . . ?
C014 C00P C00W 121.3(3) . . ?
H00B C00Q H00C 109.5 . . ?
H00B C00Q H00D 109.5 . . ?
H00C C00Q H00D 109.5 . . ?
C00W C00Q H00B 109.5 . . ?
C00W C00Q H00C 109.5 . . ?
C00W C00Q H00D 109.5 . . ?
C00G C00R H00R 107.7 . . ?
C01F C00R C00G 112.3(3) . . ?
C01F C00R H00R 107.7 . . ?
C01F C00R C01G 110.6(3) . . ?
C01G C00R C00G 110.7(3) . . ?
C01G C00R H00R 107.7 . . ?
C007 C00S H00S 119.2 . . ?
C019 C00S C007 121.6(3) . . ?
C019 C00S H00S 119.2 . . ?
C00M C00T H00T 119.8 . . ?
C011 C00T C00M 120.3(3) . . ?
C011 C00T H00T 119.8 . . ?
C00O C00U H00U 119.9 . . ?
C00O C00U C015 120.2(3) . . ?
C015 C00U H00U 119.9 . . ?
N008 C00V P002 175.6(3) . . ?
C00P C00W C00Q 109.9(3) . . ?
C00P C00W H00W 107.9 . . ?
C00P C00W C013 112.6(3) . . ?
C00Q C00W H00W 107.9 . . ?
C00Q C00W C013 110.5(3) . . ?
C013 C00W H00W 107.9 . . ?
C019 C00X H00X 120.4 . . ?
C019 C00X C01C 119.3(3) . . ?
C01C C00X H00X 120.4 . . ?
C00A C00Y H00E 109.5 . . ?
C00A C00Y H00G 109.5 . . ?
C00A C00Y H00H 109.5 . . ?
H00E C00Y H00G 109.5 . . ?
H00E C00Y H00H 109.5 . . ?
H00G C00Y H00H 109.5 . . ?
C00F C00Z Si00 119.5(2) . . ?
C015 C00Z Si00 122.5(2) . . ?
C015 C00Z C00F 117.9(3) . . ?
C007 C010 H010 119.3 . . ?
C01C C010 C007 121.3(3) . . ?
C01C C010 H010 119.3 . . ?
C00T C011 H011 120.3 . . ?
C00T C011 C01B 119.4(3) . . ?
C01B C011 H011 120.3 . . ?
C00L C012 H012 107.7 . . ?
C00L C012 C01D 112.1(3) . . ?
C00L C012 C01E 111.5(3) . . ?
C01D C012 H012 107.7 . . ?
C01E C012 H012 107.7 . . ?
C01E C012 C01D 109.9(3) . . ?
C00W C013 H01A 109.5 . . ?
C00W C013 H01B 109.5 . . ?
C00W C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C00P C014 H014 119.2 . . ?
C017 C014 C00P 121.6(3) . . ?
C017 C014 H014 119.2 . . ?
C00U C015 H015 119.4 . . ?
C00Z C015 C00U 121.1(3) . . ?
C00Z C015 H015 119.4 . . ?
C00B C016 H016 119.4 . . ?
C01B C016 C00B 121.2(3) . . ?
C01B C016 H016 119.4 . . ?
C00N C017 H017 119.7 . . ?
C014 C017 C00N 120.6(3) . . ?
C014 C017 H017 119.7 . . ?
C00A C018 H01D 109.5 . . ?
C00A C018 H01E 109.5 . . ?
C00A C018 H01F 109.5 . . ?
H01D C018 H01E 109.5 . . ?
H01D C018 H01F 109.5 . . ?
H01E C018 H01F 109.5 . . ?
C00S C019 H019 119.8 . . ?
C00X C019 C00S 120.4(3) . . ?
C00X C019 H019 119.8 . . ?
C00I C01A H01G 119.5 . . ?
C00J C01A C00I 120.9(3) . . ?
C00J C01A H01G 119.5 . . ?
C011 C01B C016 120.6(3) . . ?
C011 C01B H01H 119.7 . . ?
C016 C01B H01H 119.7 . . ?
C00X C01C C010 120.2(3) . . ?
C00X C01C H01I 119.9 . . ?
C010 C01C H01I 119.9 . . ?
C012 C01D H01J 109.5 . . ?
C012 C01D H01K 109.5 . . ?
C012 C01D H01L 109.5 . . ?
H01J C01D H01K 109.5 . . ?
H01J C01D H01L 109.5 . . ?
H01K C01D H01L 109.5 . . ?
C012 C01E H01M 109.5 . . ?
C012 C01E H01N 109.5 . . ?
C012 C01E H01O 109.5 . . ?
H01M C01E H01N 109.5 . . ?
H01M C01E H01O 109.5 . . ?
H01N C01E H01O 109.5 . . ?
C00R C01F H01P 109.5 . . ?
C00R C01F H01Q 109.5 . . ?
C00R C01F H01R 109.5 . . ?
H01P C01F H01Q 109.5 . . ?
H01P C01F H01R 109.5 . . ?
H01Q C01F H01R 109.5 . . ?
C00R C01G H01S 109.5 . . ?
C00R C01G H01T 109.5 . . ?
C00R C01G H01U 109.5 . . ?
H01S C01G H01T 109.5 . . ?
H01S C01G H01U 109.5 . . ?
H01T C01G H01U 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.149
_oxdiff_exptl_absorpt_empirical_full_min 0.897
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Heat-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_glc20963_0m
_database_code_depnum_ccdc_archive 'CCDC 2126615'
loop_
_audit_author_name
_audit_author_address
'Gregoire Le Corre'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_audit_creation_date             2021-08-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'Bis(trichlorosilyl)phoshanide tetraphenylphosphonium salt'
_chemical_formula_moiety         '0.08(C24 H20 P), 0.08(Cl6 P Si2)'
_chemical_formula_sum            'C1.81 H1.51 Cl0.45 P0.15 Si0.15'
_chemical_formula_weight         48.24
_chemical_melting_point          413
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'
Cl Cl 0.1484 0.1585 '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'

_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.
;
_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                   13.2251(5)
_cell_length_b                   14.2041(5)
_cell_length_c                   15.3777(5)
_cell_angle_alpha                90
_cell_angle_beta                 100.5010(10)
_cell_angle_gamma                90
_cell_volume                     2840.33(17)
_cell_formula_units_Z            53
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      2.36
_shelx_estimated_absorpt_T_max   0.894
_shelx_estimated_absorpt_T_min   0.841
_exptl_absorpt_coefficient_mu    0.816
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0770 before and 0.0651 after correction. The Ratio of minimum to maximum transmission is 0.9020. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68524
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.074
_diffrn_reflns_theta_min         2.357
_diffrn_ambient_temperature      100.02
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6271
_reflns_number_total             8192
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.555
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         8192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0201P)²+3.3189P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0811
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C0F(H0F), C0G(H0G), C0H(H0H), C0I(H0I), C0J(H0J), C0K(H0K), C0L(H0L),
 C0M(H0M), C0N(H0N), C0O(H0O), C0P(H0P), C0Q(H0Q), C0R(H0R), C0S(H0S), C0T(H0T),
  C0U(H0U), C0V(H0V), C0W(H0W), C0X(H0X), C0Y(H0Y)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
P001 P 0.85103(3) 0.29876(3) 0.64597(3) 0.01180(9) Uani 1 1 d . . . . .
Cl00 Cl 0.51420(4) 0.41660(4) 0.90741(3) 0.02230(10) Uani 1 1 d . . . . .
Cl1 Cl 0.32692(4) 0.49105(3) 0.75881(3) 0.02217(10) Uani 1 1 d . . . . .
Cl2 Cl 0.56133(4) 0.53655(4) 0.73877(3) 0.02530(11) Uani 1 1 d . . . . .
Cl3 Cl 0.29431(4) 0.22918(4) 0.81295(3) 0.02545(11) Uani 1 1 d . . . . .
P006 P 0.48623(4) 0.31106(3) 0.68811(3) 0.01601(10) Uani 1 1 d . . . . .
Cl4 Cl 0.40461(4) 0.08358(4) 0.69299(3) 0.02567(11) Uani 1 1 d . . . . .
Si00 Si 0.47003(4) 0.42930(4) 0.77203(3) 0.01388(10) Uani 1 1 d . . . . .
Si1 Si 0.42992(4) 0.20601(4) 0.76769(3) 0.01624(11) Uani 1 1 d . . . . .
Cl5 Cl 0.52816(5) 0.16229(4) 0.88011(4) 0.03454(14) Uani 1 1 d . . . . .
C0B C 0.97678(14) 0.30578(13) 0.61839(12) 0.0151(3) Uani 1 1 d . . . . .
C0C C 0.77286(14) 0.39603(13) 0.59886(12) 0.0143(3) Uani 1 1 d . . . . .
C0D C 0.86336(14) 0.30296(12) 0.76451(12) 0.0138(3) Uani 1 1 d . . . . .
C0E C 0.78738(13) 0.19290(12) 0.60176(12) 0.0130(3) Uani 1 1 d . . . . .
C0F C 0.80555(15) 0.15859(13) 0.52063(12) 0.0168(4) Uani 1 1 d . . . . .
H0F H 0.857275 0.186401 0.493475 0.020 Uiso 1 1 calc R . . . .
C0G C 0.71150(14) 0.15166(13) 0.64178(12) 0.0166(4) Uani 1 1 d . . . . .
H0G H 0.699208 0.174659 0.696923 0.020 Uiso 1 1 calc R . . . .
C0H C 1.03608(15) 0.22408(14) 0.61759(13) 0.0188(4) Uani 1 1 d . . . . .
H0H H 1.007511 0.164091 0.625871 0.023 Uiso 1 1 calc R . . . .
C0I C 0.77653(14) 0.32151(13) 0.80209(12) 0.0155(4) Uani 1 1 d . . . . .
H0I H 0.712351 0.334962 0.765260 0.019 Uiso 1 1 calc R . . . .
C0J C 1.01866(15) 0.39409(14) 0.60575(13) 0.0192(4) Uani 1 1 d . . . . .
H0J H 0.978167 0.449356 0.605529 0.023 Uiso 1 1 calc R . . . .
C0K C 0.95823(15) 0.28475(14) 0.81866(13) 0.0190(4) Uani 1 1 d . . . . .
H0K H 1.017329 0.272682 0.793352 0.023 Uiso 1 1 calc R . . . .
C0L C 0.67176(16) 0.04357(14) 0.51959(13) 0.0202(4) Uani 1 1 d . . . . .
H0L H 0.631651 -0.006962 0.491209 0.024 Uiso 1 1 calc R . . . .
C0M C 0.78386(16) 0.48449(14) 0.63932(13) 0.0199(4) Uani 1 1 d . . . . .
H0M H 0.831540 0.493347 0.692875 0.024 Uiso 1 1 calc R . . . .
C0N C 0.74781(16) 0.08384(14) 0.47997(13) 0.0206(4) Uani 1 1 d . . . . .
H0N H 0.760262 0.060209 0.425098 0.025 Uiso 1 1 calc R . . . .
C0O C 0.70284(15) 0.38351(14) 0.52013(13) 0.0193(4) Uani 1 1 d . . . . .
H0O H 0.695992 0.323684 0.492042 0.023 Uiso 1 1 calc R . . . .
C0P C 0.78472(16) 0.32014(14) 0.89332(13) 0.0195(4) Uani 1 1 d . . . . .
H0P H 0.725905 0.332171 0.919018 0.023 Uiso 1 1 calc R . . . .
C0Q C 0.65411(15) 0.07688(14) 0.60052(13) 0.0193(4) Uani 1 1 d . . . . .
H0Q H 0.602727 0.048463 0.627675 0.023 Uiso 1 1 calc R . . . .
C0R C 0.72445(16) 0.55945(14) 0.60057(14) 0.0226(4) Uani 1 1 d . . . . .
H0R H 0.732536 0.619960 0.627247 0.027 Uiso 1 1 calc R . . . .
C0S C 0.64302(16) 0.45903(15) 0.48285(14) 0.0241(4) Uani 1 1 d . . . . .
H0S H 0.594834 0.450582 0.429525 0.029 Uiso 1 1 calc R . . . .
C0T C 1.13706(15) 0.23161(16) 0.60457(13) 0.0224(4) Uani 1 1 d . . . . .
H0T H 1.177543 0.176546 0.603343 0.027 Uiso 1 1 calc R . . . .
C0U C 0.87857(16) 0.30125(13) 0.94702(13) 0.0208(4) Uani 1 1 d . . . . .
H0U H 0.883650 0.299768 1.009427 0.025 Uiso 1 1 calc R . . . .
C0V C 1.12039(15) 0.40031(16) 0.59346(14) 0.0237(4) Uani 1 1 d . . . . .
H0V H 1.149535 0.460037 0.585159 0.028 Uiso 1 1 calc R . . . .
C0W C 1.17886(15) 0.31955(17) 0.59336(13) 0.0251(4) Uani 1 1 d . . . . .
H0W H 1.248299 0.324273 0.585552 0.030 Uiso 1 1 calc R . . . .
C0X C 0.65369(16) 0.54638(15) 0.52341(14) 0.0225(4) Uani 1 1 d . . . . .
H0X H 0.612232 0.597567 0.498144 0.027 Uiso 1 1 calc R . . . .
C0Y C 0.96518(16) 0.28448(14) 0.91017(13) 0.0226(4) Uani 1 1 d . . . . .
H0Y H 1.029478 0.272759 0.947508 0.027 Uiso 1 1 calc R . . . .


_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
P001 C0B 1.7923(19) . ?
P001 C0C 1.7971(18) . ?
P001 C0D 1.8013(18) . ?
P001 C0E 1.7953(18) . ?
Cl00 Si00 2.0651(7) . ?
Cl1 Si00 2.0621(7) . ?
Cl2 Si00 2.0653(7) . ?
Cl3 Si1 2.0650(7) . ?
P006 Si00 2.1523(7) . ?
P006 Si1 2.1473(7) . ?
Cl4 Si1 2.0774(7) . ?
Si1 Cl5 2.0601(7) . ?
C0B C0H 1.402(3) . ?
C0B C0J 1.399(3) . ?
C0C C0M 1.398(3) . ?
C0C C0O 1.395(3) . ?
C0D C0I 1.401(3) . ?
C0D C0K 1.398(3) . ?
C0E C0F 1.400(2) . ?
C0E C0G 1.398(3) . ?
C0F C0N 1.388(3) . ?
C0G C0Q 1.390(3) . ?
C0H C0T 1.390(3) . ?
C0I C0P 1.387(3) . ?
C0J C0V 1.395(3) . ?
C0K C0Y 1.393(3) . ?
C0L C0N 1.390(3) . ?
C0L C0Q 1.390(3) . ?
C0M C0R 1.391(3) . ?
C0O C0S 1.393(3) . ?
C0P C0U 1.386(3) . ?
C0R C0X 1.383(3) . ?
C0S C0X 1.384(3) . ?
C0T C0W 1.389(3) . ?
C0U C0Y 1.388(3) . ?
C0V C0W 1.384(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
C0B P001 C0C 110.63(9) . . ?
C0B P001 C0D 108.71(8) . . ?
C0B P001 C0E 110.38(9) . . ?
C0C P001 C0D 108.77(8) . . ?
C0E P001 C0C 107.20(8) . . ?
C0E P001 C0D 111.14(8) . . ?
Si1 P006 Si00 96.76(3) . . ?
Cl00 Si00 Cl2 104.08(3) . . ?
Cl00 Si00 P006 119.70(3) . . ?
Cl1 Si00 Cl00 102.85(3) . . ?
Cl1 Si00 Cl2 103.26(3) . . ?
Cl1 Si00 P006 117.56(3) . . ?
Cl2 Si00 P006 107.49(3) . . ?
Cl3 Si1 P006 119.61(3) . . ?
Cl3 Si1 Cl4 104.92(3) . . ?
Cl4 Si1 P006 107.71(3) . . ?
Cl5 Si1 Cl3 102.64(3) . . ?
Cl5 Si1 P006 117.16(3) . . ?
Cl5 Si1 Cl4 103.01(3) . . ?
C0H C0B P001 120.05(14) . . ?
C0J C0B P001 119.39(14) . . ?
C0J C0B C0H 120.31(17) . . ?
C0M C0C P001 120.40(14) . . ?
C0O C0C P001 119.60(14) . . ?
C0O C0C C0M 119.98(17) . . ?
C0I C0D P001 119.58(14) . . ?
C0K C0D P001 120.17(14) . . ?
C0K C0D C0I 120.21(17) . . ?
C0F C0E P001 118.95(14) . . ?
C0G C0E P001 120.59(14) . . ?
C0G C0E C0F 120.00(17) . . ?
C0N C0F C0E 119.85(17) . . ?
C0Q C0G C0E 119.70(17) . . ?
C0T C0H C0B 119.42(19) . . ?
C0P C0I C0D 119.70(17) . . ?
C0V C0J C0B 119.45(19) . . ?
C0Y C0K C0D 119.27(18) . . ?
C0N C0L C0Q 120.33(18) . . ?
C0R C0M C0C 119.50(18) . . ?
C0F C0N C0L 119.99(18) . . ?
C0S C0O C0C 119.76(19) . . ?
C0U C0P C0I 120.11(19) . . ?
C0G C0Q C0L 120.13(18) . . ?
C0X C0R C0M 120.38(19) . . ?
C0X C0S C0O 120.09(19) . . ?
C0W C0T C0H 120.10(19) . . ?
C0P C0U C0Y 120.40(18) . . ?
C0W C0V C0J 120.04(19) . . ?
C0V C0W C0T 120.67(19) . . ?
C0R C0X C0S 120.28(18) . . ?
C0U C0Y C0K 120.29(18) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cucn
_database_code_depnum_ccdc_archive 'CCDC 2126618'
loop_
_audit_author_name
_audit_author_address
'Gregoire Le Corre'
;ETH Zurich
Switzerland
;
_audit_update_record             
;
2021-12-06 deposited with the CCDC.	2022-01-19 downloaded from the CCDC.
;
_audit_creation_date             2020-09-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
Cyano(triphenylsilyl)phosphanido[1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene]copper(I)
_chemical_formula_moiety         '0.21(C46 H51 Cu N3 P Si)'
_chemical_formula_sum            'C9.68 H10.74 Cu0.21 N0.63 P0.21 Si0.21'
_chemical_formula_weight         161.79
_chemical_absolute_configuration ?
_chemical_melting_point          450
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'
Cu Cu 0.3201 1.2651 '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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   21.5909(6)
_cell_length_b                   10.7125(3)
_cell_length_c                   18.4005(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4255.90(19)
_cell_formula_units_Z            19
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.823
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.199
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0462
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            74787
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.735
_diffrn_reflns_theta_min         2.187
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.933
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                8290
_reflns_number_total             9020
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.201
_refine_diff_density_min         -0.193
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 3706 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.018(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         9020
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0242
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0160P)²+1.0676P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0500
_refine_ls_wR_factor_ref         0.0547
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C5(H5), C24(H24), C17(H17)
2.b Aromatic/amide H refined with riding coordinates:
 C45(H45), C46(H46), C9(H9), C21(H21), C40(H40), C8(H8), C38(H38), C36(H36),
 C10(H10), C44(H44), C22(H22), C42(H42), C20(H20), C37(H37), C34(H34), C41(H41),
  C43(H43), C35(H35), C30(H30), C28(H28), C31(H31), C32(H32), C29(H29)
2.c Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C14(H14A,H14B,H14C), C25(H25A,H25B,H25C), C13(H13A,H13B,
 H13C), C26(H26A,H26B,H26C), C7(H7A,H7B,H7C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Cu1 Cu 0.48026(2) 0.68571(2) 0.51473(2) 0.01680(7) Uani 1 1 d . . . . .
P1 P 0.43818(3) 0.82037(6) 0.59003(3) 0.01886(13) Uani 1 1 d . . . . .
Si1 Si 0.33966(3) 0.76147(6) 0.60623(4) 0.01847(14) Uani 1 1 d . . . . .
N2 N 0.52640(9) 0.48105(19) 0.41625(11) 0.0178(4) Uani 1 1 d . . . . .
N1 N 0.56369(10) 0.66187(18) 0.39385(11) 0.0194(4) Uani 1 1 d . . . . .
N3 N 0.47582(11) 0.7479(2) 0.73738(13) 0.0308(5) Uani 1 1 d . . . . .
C1 C 0.52423(11) 0.6016(2) 0.43910(12) 0.0177(5) Uani 1 1 d . . . . .
C4 C 0.51427(11) 0.3311(2) 0.5157(2) 0.0250(5) Uani 1 1 d . . . . .
C45 C 0.56656(11) 0.4672(2) 0.35763(13) 0.0213(5) Uani 1 1 d . . . . .
H45 H 0.575773 0.392001 0.332530 0.026 Uiso 1 1 calc R . . . .
C46 C 0.58973(12) 0.5808(2) 0.34349(14) 0.0234(5) Uani 1 1 d . . . . .
H46 H 0.618385 0.601799 0.306259 0.028 Uiso 1 1 calc R . . . .
C2 C 0.46195(12) 0.7718(2) 0.67866(14) 0.0211(5) Uani 1 1 d . . . . .
C9 C 0.43467(13) 0.1737(2) 0.50603(18) 0.0337(6) Uani 1 1 d . . . . .
H9 H 0.414959 0.101619 0.525204 0.040 Uiso 1 1 calc R . . . .
C12 C 0.41827(12) 0.3904(2) 0.34229(14) 0.0236(5) Uani 1 1 d . . . . .
H12 H 0.454836 0.419701 0.313634 0.028 Uiso 1 1 calc R . . . .
C21 C 0.59979(14) 1.0426(3) 0.42140(15) 0.0322(6) Uani 1 1 d . . . . .
H21 H 0.607499 1.129088 0.428568 0.039 Uiso 1 1 calc R . . . .
C40 C 0.35947(13) 0.4980(3) 0.61818(15) 0.0293(6) Uani 1 1 d . . . . .
H40 H 0.391052 0.509555 0.582864 0.035 Uiso 1 1 calc R . . . .
C8 C 0.48371(14) 0.2261(3) 0.54284(16) 0.0323(6) Uani 1 1 d . . . . .
H8 H 0.496979 0.190195 0.587421 0.039 Uiso 1 1 calc R . . . .
C38 C 0.23677(13) 0.9054(3) 0.65650(16) 0.0291(6) Uani 1 1 d . . . . .
H38 H 0.214085 0.861510 0.620394 0.035 Uiso 1 1 calc R . . . .
C5 C 0.56724(13) 0.3894(3) 0.55864(15) 0.0289(6) Uani 1 1 d . . . . .
H5 H 0.585237 0.458328 0.528658 0.035 Uiso 1 1 calc R . . . .
C3 C 0.49314(11) 0.3790(2) 0.44908(14) 0.0200(5) Uani 1 1 d . . . . .
C33 C 0.30000(12) 0.8811(2) 0.66484(13) 0.0214(5) Uani 1 1 d . . . . .
C6 C 0.61917(14) 0.2955(3) 0.57505(17) 0.0377(7) Uani 1 1 d . . . . .
H6A H 0.602356 0.225740 0.603280 0.057 Uiso 1 1 calc GR . . . .
H6B H 0.651892 0.336866 0.603022 0.057 Uiso 1 1 calc GR . . . .
H6C H 0.636380 0.264037 0.529299 0.057 Uiso 1 1 calc GR . . . .
C36 C 0.23907(14) 1.0576(2) 0.75169(15) 0.0321(7) Uani 1 1 d . . . . .
H36 H 0.218463 1.117366 0.781164 0.038 Uiso 1 1 calc R . . . .
C10 C 0.41375(13) 0.2246(2) 0.44170(16) 0.0283(6) Uani 1 1 d . . . . .
H10 H 0.379359 0.187716 0.417677 0.034 Uiso 1 1 calc R . . . .
C14 C 0.37899(14) 0.5052(3) 0.36168(17) 0.0338(6) Uani 1 1 d . . . . .
H14A H 0.342250 0.478621 0.388868 0.051 Uiso 1 1 calc GR . . . .
H14B H 0.366110 0.547620 0.316989 0.051 Uiso 1 1 calc GR . . . .
H14C H 0.403544 0.562490 0.391553 0.051 Uiso 1 1 calc GR . . . .
C44 C 0.28358(12) 0.5809(3) 0.69947(15) 0.0276(6) Uani 1 1 d . . . . .
H44 H 0.262347 0.649930 0.720218 0.033 Uiso 1 1 calc R . . . .
C16 C 0.62523(13) 0.8277(2) 0.44815(14) 0.0251(6) Uani 1 1 d . . . . .
C22 C 0.55310(13) 1.0055(3) 0.37486(14) 0.0284(6) Uani 1 1 d . . . . .
H22 H 0.529177 1.066734 0.350239 0.034 Uiso 1 1 calc R . . . .
C42 C 0.29989(15) 0.3600(3) 0.69329(17) 0.0379(7) Uani 1 1 d . . . . .
H42 H 0.289708 0.277837 0.708544 0.045 Uiso 1 1 calc R . . . .
C15 C 0.57722(12) 0.7935(2) 0.40121(13) 0.0212(5) Uani 1 1 d . . . . .
C24 C 0.48785(13) 0.8395(3) 0.31428(14) 0.0256(6) Uani 1 1 d . . . . .
H24 H 0.490262 0.746953 0.307815 0.031 Uiso 1 1 calc R . . . .
C27 C 0.30074(11) 0.7635(2) 0.51543(16) 0.0262(5) Uani 1 1 d . . . . .
C20 C 0.63537(14) 0.9555(3) 0.45760(15) 0.0312(6) Uani 1 1 d . . . . .
H20 H 0.667250 0.982833 0.489424 0.037 Uiso 1 1 calc R . . . .
C11 C 0.44223(12) 0.3291(2) 0.41128(14) 0.0217(5) Uani 1 1 d . . . . .
C37 C 0.20639(14) 0.9921(3) 0.69970(16) 0.0334(7) Uani 1 1 d . . . . .
H37 H 0.163282 1.006259 0.693529 0.040 Uiso 1 1 calc R . . . .
C25 C 0.49295(16) 0.8998(3) 0.23929(16) 0.0432(8) Uani 1 1 d . . . . .
H25A H 0.490835 0.990764 0.244224 0.065 Uiso 1 1 calc GR . . . .
H25B H 0.458775 0.870816 0.208554 0.065 Uiso 1 1 calc GR . . . .
H25C H 0.532495 0.876412 0.216974 0.065 Uiso 1 1 calc GR . . . .
C23 C 0.54060(12) 0.8789(2) 0.36353(14) 0.0227(5) Uani 1 1 d . . . . .
C34 C 0.33204(13) 0.9487(2) 0.71802(14) 0.0245(5) Uani 1 1 d . . . . .
H34 H 0.375075 0.934584 0.724935 0.029 Uiso 1 1 calc R . . . .
C39 C 0.32821(12) 0.6022(2) 0.64598(13) 0.0213(5) Uani 1 1 d . . . . .
C41 C 0.34505(15) 0.3783(3) 0.64141(17) 0.0363(7) Uani 1 1 d . . . . .
H41 H 0.366360 0.308677 0.621489 0.044 Uiso 1 1 calc R . . . .
C13 C 0.38086(13) 0.3020(3) 0.29423(16) 0.0325(6) Uani 1 1 d . . . . .
H13A H 0.342056 0.280168 0.318774 0.049 Uiso 1 1 calc GR . . . .
H13B H 0.404916 0.225997 0.285172 0.049 Uiso 1 1 calc GR . . . .
H13C H 0.371585 0.343072 0.247904 0.049 Uiso 1 1 calc GR . . . .
C26 C 0.42559(14) 0.8699(3) 0.34912(17) 0.0386(7) Uani 1 1 d . . . . .
H26A H 0.421633 0.960549 0.354797 0.058 Uiso 1 1 calc GR . . . .
H26B H 0.423027 0.829866 0.396906 0.058 Uiso 1 1 calc GR . . . .
H26C H 0.392074 0.838953 0.318057 0.058 Uiso 1 1 calc GR . . . .
C43 C 0.26954(14) 0.4609(3) 0.72300(17) 0.0365(7) Uani 1 1 d . . . . .
H43 H 0.239059 0.448470 0.759525 0.044 Uiso 1 1 calc R . . . .
C7 C 0.54318(16) 0.4464(3) 0.62962(17) 0.0400(8) Uani 1 1 d . . . . .
H7A H 0.512484 0.511068 0.618530 0.060 Uiso 1 1 calc GR . . . .
H7B H 0.577768 0.483577 0.656477 0.060 Uiso 1 1 calc GR . . . .
H7C H 0.523901 0.381070 0.659233 0.060 Uiso 1 1 calc GR . . . .
C17 C 0.66507(14) 0.7320(3) 0.48823(15) 0.0315(6) Uani 1 1 d . . . . .
H17 H 0.652160 0.647230 0.471204 0.038 Uiso 1 1 calc R . . . .
C35 C 0.30152(14) 1.0364(3) 0.76091(15) 0.0298(6) Uani 1 1 d . . . . .
H35 H 0.323859 1.081838 0.796673 0.036 Uiso 1 1 calc R . . . .
C30 C 0.24112(18) 0.7811(4) 0.38104(18) 0.0572(12) Uani 1 1 d . . . . .
H30 H 0.221161 0.786709 0.335147 0.069 Uiso 1 1 calc R . . . .
C28 C 0.29917(14) 0.8754(3) 0.47607(16) 0.0390(7) Uani 1 1 d . . . . .
H28 H 0.318892 0.947321 0.495542 0.047 Uiso 1 1 calc R . . . .
C31 C 0.24112(17) 0.6693(4) 0.41834(19) 0.0571(11) Uani 1 1 d . . . . .
H31 H 0.220816 0.598368 0.398554 0.068 Uiso 1 1 calc R . . . .
C32 C 0.27121(15) 0.6613(3) 0.48549(17) 0.0408(8) Uani 1 1 d . . . . .
H32 H 0.271356 0.584124 0.510964 0.049 Uiso 1 1 calc R . . . .
C29 C 0.26972(17) 0.8838(4) 0.40979(18) 0.0536(10) Uani 1 1 d . . . . .
H29 H 0.269268 0.960774 0.384122 0.064 Uiso 1 1 calc R . . . .
C18 C 0.65391(19) 0.7376(4) 0.56995(17) 0.0535(10) Uani 1 1 d . . . . .
H18A H 0.668222 0.818217 0.588742 0.080 Uiso 1 1 calc GR . . . .
H18B H 0.676779 0.670084 0.593825 0.080 Uiso 1 1 calc GR . . . .
H18C H 0.609552 0.728219 0.579819 0.080 Uiso 1 1 calc GR . . . .
C19 C 0.73383(16) 0.7475(4) 0.4702(3) 0.0608(11) Uani 1 1 d . . . . .
H19A H 0.739776 0.740631 0.417551 0.091 Uiso 1 1 calc GR . . . .
H19B H 0.757726 0.682132 0.494756 0.091 Uiso 1 1 calc GR . . . .
H19C H 0.748016 0.829594 0.486748 0.091 Uiso 1 1 calc GR . . . .


_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
Cu1 P1 2.1969(6) . ?
Cu1 C1 1.910(2) . ?
P1 Si1 2.2386(9) . ?
P1 C2 1.787(3) . ?
Si1 C33 1.881(3) . ?
Si1 C27 1.870(3) . ?
Si1 C39 1.873(3) . ?
N2 C1 1.359(3) . ?
N2 C45 1.392(3) . ?
N2 C3 1.441(3) . ?
N1 C1 1.355(3) . ?
N1 C46 1.389(3) . ?
N1 C15 1.447(3) . ?
N3 C2 1.150(3) . ?
C4 C8 1.397(4) . ?
C4 C5 1.524(4) . ?
C4 C3 1.404(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.341(4) . ?
C46 H46 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.376(4) . ?
C9 C10 1.379(4) . ?
C12 H12 1.0000 . ?
C12 C14 1.536(4) . ?
C12 C11 1.520(4) . ?
C12 C13 1.527(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(4) . ?
C21 C20 1.380(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.401(4) . ?
C40 C41 1.387(4) . ?
C8 H8 0.9500 . ?
C38 H38 0.9500 . ?
C38 C33 1.398(4) . ?
C38 C37 1.387(4) . ?
C5 H5 1.0000 . ?
C5 C6 1.536(4) . ?
C5 C7 1.532(4) . ?
C3 C11 1.406(3) . ?
C33 C34 1.400(4) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.380(4) . ?
C36 C35 1.378(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C39 1.396(4) . ?
C44 C43 1.390(4) . ?
C16 C15 1.398(4) . ?
C16 C20 1.397(4) . ?
C16 C17 1.528(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(4) . ?
C42 H42 0.9500 . ?
C42 C41 1.379(4) . ?
C42 C43 1.377(5) . ?
C15 C23 1.393(4) . ?
C24 H24 1.0000 . ?
C24 C25 1.527(4) . ?
C24 C23 1.515(4) . ?
C24 C26 1.525(4) . ?
C27 C28 1.401(4) . ?
C27 C32 1.382(4) . ?
C20 H20 0.9500 . ?
C37 H37 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C34 H34 0.9500 . ?
C34 C35 1.393(4) . ?
C41 H41 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C43 H43 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C17 H17 1.0000 . ?
C17 C18 1.524(4) . ?
C17 C19 1.530(5) . ?
C35 H35 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.380(6) . ?
C30 C29 1.368(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.378(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.399(4) . ?
C32 H32 0.9500 . ?
C29 H29 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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 Cu1 P1 167.07(7) . . ?
Cu1 P1 Si1 106.97(3) . . ?
C2 P1 Cu1 105.39(8) . . ?
C2 P1 Si1 93.97(9) . . ?
C33 Si1 P1 108.47(9) . . ?
C27 Si1 P1 107.74(9) . . ?
C27 Si1 C33 107.42(11) . . ?
C27 Si1 C39 107.48(11) . . ?
C39 Si1 P1 115.74(8) . . ?
C39 Si1 C33 109.68(11) . . ?
C1 N2 C45 111.2(2) . . ?
C1 N2 C3 125.0(2) . . ?
C45 N2 C3 123.7(2) . . ?
C1 N1 C46 111.5(2) . . ?
C1 N1 C15 122.3(2) . . ?
C46 N1 C15 126.2(2) . . ?
N2 C1 Cu1 133.70(18) . . ?
N1 C1 Cu1 122.35(17) . . ?
N1 C1 N2 104.0(2) . . ?
C8 C4 C5 119.9(3) . . ?
C8 C4 C3 116.9(2) . . ?
C3 C4 C5 123.1(2) . . ?
N2 C45 H45 126.7 . . ?
C46 C45 N2 106.6(2) . . ?
C46 C45 H45 126.7 . . ?
N1 C46 H46 126.7 . . ?
C45 C46 N1 106.7(2) . . ?
C45 C46 H46 126.7 . . ?
N3 C2 P1 175.5(2) . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 120.9(3) . . ?
C10 C9 H9 119.5 . . ?
C14 C12 H12 107.9 . . ?
C11 C12 H12 107.9 . . ?
C11 C12 C14 109.9(2) . . ?
C11 C12 C13 113.3(2) . . ?
C13 C12 H12 107.9 . . ?
C13 C12 C14 109.8(2) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C20 C21 C22 120.7(3) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C41 C40 C39 121.0(3) . . ?
C4 C8 H8 119.5 . . ?
C9 C8 C4 121.0(3) . . ?
C9 C8 H8 119.5 . . ?
C33 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C37 C38 C33 121.6(3) . . ?
C4 C5 H5 107.9 . . ?
C4 C5 C6 112.4(2) . . ?
C4 C5 C7 110.6(2) . . ?
C6 C5 H5 107.9 . . ?
C7 C5 H5 107.9 . . ?
C7 C5 C6 109.9(2) . . ?
C4 C3 N2 118.7(2) . . ?
C4 C3 C11 123.2(2) . . ?
C11 C3 N2 118.1(2) . . ?
C38 C33 Si1 120.6(2) . . ?
C38 C33 C34 117.6(2) . . ?
C34 C33 Si1 121.9(2) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.1(3) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C39 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C43 C44 C39 121.4(3) . . ?
C15 C16 C17 122.7(2) . . ?
C20 C16 C15 116.7(2) . . ?
C20 C16 C17 120.6(2) . . ?
C21 C22 H22 119.6 . . ?
C21 C22 C23 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C43 C42 C41 120.0(3) . . ?
C16 C15 N1 117.6(2) . . ?
C23 C15 N1 118.6(2) . . ?
C23 C15 C16 123.8(2) . . ?
C25 C24 H24 107.9 . . ?
C23 C24 H24 107.9 . . ?
C23 C24 C25 111.6(2) . . ?
C23 C24 C26 110.6(2) . . ?
C26 C24 H24 107.9 . . ?
C26 C24 C25 110.7(3) . . ?
C28 C27 Si1 118.9(2) . . ?
C32 C27 Si1 123.6(2) . . ?
C32 C27 C28 117.5(3) . . ?
C21 C20 C16 121.0(3) . . ?
C21 C20 H20 119.5 . . ?
C16 C20 H20 119.5 . . ?
C3 C11 C12 121.0(2) . . ?
C10 C11 C12 122.1(2) . . ?
C10 C11 C3 116.8(2) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 C38 119.7(3) . . ?
C36 C37 H37 120.1 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C23 C24 120.3(2) . . ?
C15 C23 C22 116.9(2) . . ?
C15 C23 C24 122.8(2) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 C33 120.7(3) . . ?
C35 C34 H34 119.6 . . ?
C40 C39 Si1 121.3(2) . . ?
C44 C39 Si1 121.0(2) . . ?
C44 C39 C40 117.4(2) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.2(3) . . ?
C42 C41 H41 119.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C44 C43 H43 120.1 . . ?
C42 C43 C44 119.9(3) . . ?
C42 C43 H43 120.1 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C16 C17 H17 107.5 . . ?
C16 C17 C19 111.6(3) . . ?
C18 C17 C16 111.1(3) . . ?
C18 C17 H17 107.5 . . ?
C18 C17 C19 111.3(3) . . ?
C19 C17 H17 107.5 . . ?
C36 C35 C34 120.3(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C29 C30 C31 120.4(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.6(4) . . ?
C29 C28 H28 119.2 . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.5(4) . . ?
C32 C31 H31 120.2 . . ?
C27 C32 C31 121.2(3) . . ?
C27 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
