# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_4768h
_database_code_depnum_ccdc_archive 'CCDC 1963999'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2019-11-06 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;
_audit_creation_date             2017-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        RK-189
_chemical_formula_moiety         'C14 H26 Cl O6 P Si3 W'
_chemical_formula_sum            'C14 H26 Cl O6 P Si3 W'
_chemical_formula_weight         624.89
_chemical_melting_point          ?
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.3757(10)
_cell_length_b                   10.4164(9)
_cell_length_c                   25.134(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.912(4)
_cell_angle_gamma                90
_cell_volume                     2448.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4409
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.151
_cell_measurement_theta_min      2.63
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.688
_exptl_absorpt_coefficient_mu    5.062
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5641
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.0998 before and 0.0700 after correction. The Ratio of minimum to maximum transmission is 0.7562. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0685
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            28078
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.998
_diffrn_reflns_theta_min         2.117
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'fine slicing ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4102
_reflns_number_total             5331
_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 v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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         1.333
_refine_diff_density_min         -1.872
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         5331
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0569
_refine_ls_restrained_S_all      1.111
_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)+16.9380P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0962
_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:
 C3(H3)
2.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,
 H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_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
W W 0.23846(3) 0.24348(3) 0.50124(2) 0.02324(10) Uani 1 1 d . . . . .
Cl Cl 0.4429(3) 0.6065(2) 0.34325(11) 0.0521(7) Uani 1 1 d . . . . .
P P 0.3416(2) 0.28266(17) 0.41461(8) 0.0221(4) Uani 1 1 d . . . . .
H H 0.472(7) 0.337(6) 0.428(3) 0.019(19) Uiso 1 1 d . . . . .
Si1 Si 0.2471(3) 0.5405(2) 0.36325(10) 0.0291(5) Uani 1 1 d . . . . .
Si2 Si 0.5627(2) 0.1376(2) 0.35326(9) 0.0263(5) Uani 1 1 d . . . . .
Si3 Si 0.2217(2) 0.1136(2) 0.31872(9) 0.0248(5) Uani 1 1 d . . . . .
O1 O 0.2625(6) 0.3851(5) 0.3739(2) 0.0266(12) Uani 1 1 d . . . . .
O2 O 0.1136(8) 0.1907(7) 0.6136(3) 0.0530(19) Uani 1 1 d . . . . .
O3 O -0.0479(6) 0.3758(6) 0.4529(3) 0.0413(16) Uani 1 1 d . . . . .
O4 O 0.3530(7) 0.5123(6) 0.5440(3) 0.059(2) Uani 1 1 d . . . . .
O5 O 0.5376(6) 0.1261(6) 0.5436(2) 0.0369(15) Uani 1 1 d . . . . .
O6 O 0.1272(6) -0.0324(5) 0.4616(2) 0.0334(14) Uani 1 1 d . . . . .
C1 C 0.2019(11) 0.6303(8) 0.4220(4) 0.051(3) Uani 1 1 d . . . . .
H1A H 0.2773 0.6185 0.4506 0.076 Uiso 1 1 calc GR . . . .
H1B H 0.1108 0.5991 0.4339 0.076 Uiso 1 1 calc GR . . . .
H1C H 0.1935 0.7217 0.4131 0.076 Uiso 1 1 calc GR . . . .
C2 C 0.1182(12) 0.5585(9) 0.3066(5) 0.066(4) Uani 1 1 d . . . . .
H2A H 0.1088 0.6496 0.2972 0.099 Uiso 1 1 calc GR . . . .
H2B H 0.0253 0.5252 0.3158 0.099 Uiso 1 1 calc GR . . . .
H2C H 0.1507 0.5105 0.2762 0.099 Uiso 1 1 calc GR . . . .
C3 C 0.3705(8) 0.1438(7) 0.3727(3) 0.0245(17) Uani 1 1 d . . . . .
H3 H 0.3634 0.0692 0.3974 0.029 Uiso 1 1 calc R . . . .
C4 C 0.6842(8) 0.1387(8) 0.4152(3) 0.0315(19) Uani 1 1 d . . . . .
H4A H 0.6507 0.0757 0.4405 0.047 Uiso 1 1 calc GR . . . .
H4B H 0.6844 0.2244 0.4312 0.047 Uiso 1 1 calc GR . . . .
H4C H 0.7813 0.1164 0.4063 0.047 Uiso 1 1 calc GR . . . .
C5 C 0.6089(9) 0.2772(8) 0.3111(3) 0.035(2) Uani 1 1 d . . . . .
H5A H 0.7100 0.2723 0.3036 0.053 Uiso 1 1 calc GR . . . .
H5B H 0.5915 0.3573 0.3301 0.053 Uiso 1 1 calc GR . . . .
H5C H 0.5496 0.2753 0.2775 0.053 Uiso 1 1 calc GR . . . .
C6 C 0.5937(9) -0.0159(8) 0.3167(4) 0.036(2) Uani 1 1 d . . . . .
H6A H 0.5690 -0.0890 0.3388 0.054 Uiso 1 1 calc GR . . . .
H6B H 0.6946 -0.0217 0.3090 0.054 Uiso 1 1 calc GR . . . .
H6C H 0.5339 -0.0171 0.2831 0.054 Uiso 1 1 calc GR . . . .
C7 C 0.2588(10) 0.1960(8) 0.2551(3) 0.040(2) Uani 1 1 d . . . . .
H7A H 0.1792 0.1811 0.2285 0.060 Uiso 1 1 calc GR . . . .
H7B H 0.3471 0.1617 0.2419 0.060 Uiso 1 1 calc GR . . . .
H7C H 0.2696 0.2884 0.2615 0.060 Uiso 1 1 calc GR . . . .
C8 C 0.2114(10) -0.0636(7) 0.3089(4) 0.038(2) Uani 1 1 d . . . . .
H8A H 0.1394 -0.0834 0.2800 0.056 Uiso 1 1 calc GR . . . .
H8B H 0.1847 -0.1046 0.3419 0.056 Uiso 1 1 calc GR . . . .
H8C H 0.3048 -0.0960 0.2998 0.056 Uiso 1 1 calc GR . . . .
C9 C 0.0427(8) 0.1640(8) 0.3392(4) 0.036(2) Uani 1 1 d . . . . .
H9A H 0.0395 0.2577 0.3421 0.055 Uiso 1 1 calc GR . . . .
H9B H 0.0259 0.1256 0.3739 0.055 Uiso 1 1 calc GR . . . .
H9C H -0.0314 0.1350 0.3125 0.055 Uiso 1 1 calc GR . . . .
C10 C 0.1587(9) 0.2090(8) 0.5746(4) 0.035(2) Uani 1 1 d . . . . .
C11 C 0.0507(9) 0.3262(7) 0.4712(3) 0.0282(18) Uani 1 1 d . . . . .
C12 C 0.3121(9) 0.4169(8) 0.5284(4) 0.034(2) Uani 1 1 d . . . . .
C13 C 0.4313(9) 0.1680(7) 0.5281(3) 0.0297(19) Uani 1 1 d . . . . .
C14 C 0.1681(9) 0.0673(8) 0.4760(3) 0.0275(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W P 2.476(2) . ?
W C10 2.069(10) . ?
W C11 2.057(8) . ?
W C12 2.035(8) . ?
W C13 2.044(8) . ?
W C14 2.037(8) . ?
Cl Si1 2.054(3) . ?
P H 1.37(7) . ?
P O1 1.623(5) . ?
P C3 1.821(7) . ?
Si1 O1 1.645(5) . ?
Si1 C1 1.822(9) . ?
Si1 C2 1.814(9) . ?
Si2 C3 1.899(8) . ?
Si2 C4 1.864(8) . ?
Si2 C5 1.868(8) . ?
Si2 C6 1.877(8) . ?
Si3 C3 1.904(8) . ?
Si3 C7 1.869(9) . ?
Si3 C8 1.864(8) . ?
Si3 C9 1.864(8) . ?
O2 C10 1.110(11) . ?
O3 C11 1.129(9) . ?
O4 C12 1.126(9) . ?
O5 C13 1.131(9) . ?
O6 C14 1.157(9) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3 1.0000 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?

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
C10 W P 178.2(2) . . ?
C11 W P 89.1(2) . . ?
C11 W C10 92.8(3) . . ?
C12 W P 90.2(3) . . ?
C12 W C10 89.5(4) . . ?
C12 W C11 90.8(3) . . ?
C12 W C13 87.6(3) . . ?
C12 W C14 178.2(3) . . ?
C13 W P 88.0(2) . . ?
C13 W C10 90.2(3) . . ?
C13 W C11 176.6(3) . . ?
C14 W P 90.7(2) . . ?
C14 W C10 89.5(3) . . ?
C14 W C11 90.7(3) . . ?
C14 W C13 91.0(3) . . ?
W P H 105(3) . . ?
O1 P W 118.3(2) . . ?
O1 P H 104(3) . . ?
O1 P C3 103.7(3) . . ?
C3 P W 117.4(3) . . ?
C3 P H 107(3) . . ?
O1 Si1 Cl 107.4(2) . . ?
O1 Si1 C1 113.4(4) . . ?
O1 Si1 C2 106.0(4) . . ?
C1 Si1 Cl 106.7(3) . . ?
C2 Si1 Cl 109.4(4) . . ?
C2 Si1 C1 113.8(5) . . ?
C4 Si2 C3 108.8(4) . . ?
C4 Si2 C5 108.4(4) . . ?
C4 Si2 C6 107.9(4) . . ?
C5 Si2 C3 112.4(4) . . ?
C5 Si2 C6 109.6(4) . . ?
C6 Si2 C3 109.7(4) . . ?
C7 Si3 C3 111.3(4) . . ?
C8 Si3 C3 106.6(4) . . ?
C8 Si3 C7 110.7(4) . . ?
C8 Si3 C9 106.0(4) . . ?
C9 Si3 C3 112.7(4) . . ?
C9 Si3 C7 109.3(4) . . ?
P O1 Si1 141.3(3) . . ?
Si1 C1 H1A 109.5 . . ?
Si1 C1 H1B 109.5 . . ?
Si1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Si1 C2 H2A 109.5 . . ?
Si1 C2 H2B 109.5 . . ?
Si1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P C3 Si2 110.9(4) . . ?
P C3 Si3 114.4(4) . . ?
P C3 H3 103.8 . . ?
Si2 C3 Si3 118.2(4) . . ?
Si2 C3 H3 103.8 . . ?
Si3 C3 H3 103.8 . . ?
Si2 C4 H4A 109.5 . . ?
Si2 C4 H4B 109.5 . . ?
Si2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
Si2 C5 H5A 109.5 . . ?
Si2 C5 H5B 109.5 . . ?
Si2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si2 C6 H6A 109.5 . . ?
Si2 C6 H6B 109.5 . . ?
Si2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si3 C7 H7A 109.5 . . ?
Si3 C7 H7B 109.5 . . ?
Si3 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si3 C8 H8A 109.5 . . ?
Si3 C8 H8B 109.5 . . ?
Si3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si3 C9 H9A 109.5 . . ?
Si3 C9 H9B 109.5 . . ?
Si3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 W 178.8(8) . . ?
O3 C11 W 176.1(7) . . ?
O4 C12 W 179.2(9) . . ?
O5 C13 W 179.2(8) . . ?
O6 C14 W 179.5(8) . . ?

_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_5881f
_database_code_depnum_ccdc_archive 'CCDC 1964001'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2019-11-06 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;
_audit_creation_date             2019-02-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        RK-485
_chemical_formula_moiety         'C17 H34 N O6 P Si4 W'
_chemical_formula_sum            'C17 H34 N O6 P Si4 W'
_chemical_formula_weight         675.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.8672(11)
_cell_length_b                   16.5104(11)
_cell_length_c                   22.0806(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.193(3)
_cell_angle_gamma                90
_cell_volume                     5783.3(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9149
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.15
_cell_measurement_theta_min      2.47
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.225
_exptl_absorpt_coefficient_mu    4.244
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4169
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1481 before and 0.0595 after correction. The Ratio of minimum to maximum transmission is 0.5588. 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_primary    colourless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            80534
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.284
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12104
_reflns_number_total             13954
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         13954
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0237
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²+5.7306P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0542
_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. Restrained distances
 C1-H1
 1.07 with sigma of 0.001
3. Rigid bond restraints
 Si4', C10'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
Uanis(O1') \\sim Ueq, Uanis(O1) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C1') \\sim Ueq, Uanis(N'S) \\sim Ueq, Uanis(N') \\sim Ueq, Uanis(C1'S)
\\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C10') \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
5. Others
 Sof(C1'S)=Sof(H1'S)=Sof(N'S)=1-FVAR(1)
 Sof(N')=Sof(C1')=Sof(H1')=FVAR(1)
 Sof(O1S)=1-FVAR(2)
 Sof(O1)=FVAR(2)
 Sof(O1'S)=1-FVAR(3)
 Sof(O1')=FVAR(3)
6.a Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C6(H6A,
 H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10D,H10E,
 H10F), C11(H11D,H11E,H11F), C12(H12D,H12E,H12F), C2'(H2'A,H2'B,H2'C), C3'(H3'A,
 H3'B,H3'C), C4'(H4'A,H4'B,H4'C), C5'(H5'A,H5'B,H5'C), C6'(H6'A,H6'B,H6'C),
 C7'(H7'A,H7'B,H7'C), C8'(H8'A,H8'B,H8'C), C9'(H9'A,H9'B,H9'C), C10'(H10A,H10B,
 H10C), C11'(H11A,H11B,H11C), C12'(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_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
W W 0.37820(2) 0.61113(2) 0.86076(2) 0.02285(3) Uani 1 1 d . . . . .
P P 0.49752(4) 0.70841(4) 0.84334(3) 0.01684(13) Uani 1 1 d . . . . .
Si1 Si 0.59899(5) 0.78510(5) 0.91467(4) 0.02356(16) Uani 1 1 d . . . . .
Si2 Si 0.42549(5) 0.87991(5) 0.88788(4) 0.02668(17) Uani 1 1 d . . . . .
Si3 Si 0.65953(5) 0.59748(5) 0.88725(4) 0.02372(16) Uani 1 1 d . . . . .
Si4 Si 0.54952(5) 0.75421(5) 0.71079(3) 0.02241(16) Uani 1 1 d . . . . .
O1 O 0.4945(5) 0.7311(7) 0.77230(18) 0.0188(15) Uani 0.76(4) 1 d . U P A 1
O1S O 0.522(3) 0.7075(17) 0.7754(8) 0.028(6) Uani 0.24(4) 1 d . . P A 2
O2 O 0.21817(17) 0.49935(16) 0.87190(13) 0.0558(8) Uani 1 1 d . . . . .
O3 O 0.23897(16) 0.73615(17) 0.81503(15) 0.0584(8) Uani 1 1 d . . . . .
O4 O 0.37634(18) 0.66643(15) 0.99902(11) 0.0466(7) Uani 1 1 d . . . . .
O5 O 0.47426(16) 0.45293(14) 0.90573(11) 0.0416(6) Uani 1 1 d . . . . .
O6 O 0.41093(14) 0.55478(14) 0.72539(10) 0.0355(5) Uani 1 1 d . . . . .
N N 0.49907(16) 0.80046(15) 0.87919(11) 0.0273(5) Uani 1 1 d . . . . .
C1 C 0.60563(19) 0.69247(18) 0.86712(16) 0.0315(7) Uani 1 1 d D . . . .
H1 H 0.6406(16) 0.7126(19) 0.8291(8) 0.038 Uiso 1 1 d DR . . . .
C2 C 0.3753(3) 0.9022(2) 0.81306(19) 0.0528(10) Uani 1 1 d . U . . .
H2A H 0.417956 0.922208 0.785338 0.079 Uiso 1 1 calc GR . . . .
H2B H 0.331504 0.943408 0.817865 0.079 Uiso 1 1 calc GR . . . .
H2C H 0.349825 0.852599 0.796478 0.079 Uiso 1 1 calc GR . . . .
C3 C 0.3453(2) 0.8554(2) 0.94527(19) 0.0472(10) Uani 1 1 d . . . . .
H3A H 0.310440 0.810091 0.930758 0.071 Uiso 1 1 calc GR . . . .
H3B H 0.309556 0.902819 0.951841 0.071 Uiso 1 1 calc GR . . . .
H3C H 0.373710 0.840250 0.983455 0.071 Uiso 1 1 calc GR . . . .
C4 C 0.4873(2) 0.96947(19) 0.91397(15) 0.0361(8) Uani 1 1 d . . . . .
H4A H 0.516291 0.956754 0.952425 0.054 Uiso 1 1 calc GR . . . .
H4B H 0.449201 1.015429 0.919725 0.054 Uiso 1 1 calc GR . . . .
H4C H 0.528946 0.983426 0.883531 0.054 Uiso 1 1 calc GR . . . .
C5 C 0.5922(3) 0.7695(2) 0.99765(14) 0.0437(9) Uani 1 1 d . . . . .
H5A H 0.572112 0.819348 1.016688 0.066 Uiso 1 1 calc GR . . . .
H5B H 0.648126 0.755793 1.014360 0.066 Uiso 1 1 calc GR . . . .
H5C H 0.552905 0.725266 1.005745 0.066 Uiso 1 1 calc GR . . . .
C6 C 0.6800(2) 0.8628(2) 0.89882(17) 0.0452(9) Uani 1 1 d . . . . .
H6A H 0.736020 0.841089 0.908928 0.068 Uiso 1 1 calc GR . . . .
H6B H 0.669613 0.911074 0.923370 0.068 Uiso 1 1 calc GR . . . .
H6C H 0.677128 0.877243 0.855779 0.068 Uiso 1 1 calc GR . . . .
C7 C 0.6331(3) 0.5601(2) 0.96395(15) 0.0430(9) Uani 1 1 d . . . . .
H7A H 0.662482 0.593101 0.994668 0.064 Uiso 1 1 calc GR . . . .
H7B H 0.650792 0.503501 0.968153 0.064 Uiso 1 1 calc GR . . . .
H7C H 0.572128 0.564091 0.969474 0.064 Uiso 1 1 calc GR . . . .
C8 C 0.7748(2) 0.6216(2) 0.88714(19) 0.0474(9) Uani 1 1 d . . . . .
H8A H 0.790690 0.639061 0.846525 0.071 Uiso 1 1 calc GR . . . .
H8B H 0.807195 0.573205 0.898612 0.071 Uiso 1 1 calc GR . . . .
H8C H 0.786947 0.665086 0.916233 0.071 Uiso 1 1 calc GR . . . .
C9 C 0.6374(2) 0.5201(2) 0.82734(14) 0.0333(7) Uani 1 1 d . . . . .
H9A H 0.577943 0.523135 0.814678 0.050 Uiso 1 1 calc GR . . . .
H9B H 0.649762 0.466023 0.843445 0.050 Uiso 1 1 calc GR . . . .
H9C H 0.672969 0.530673 0.792430 0.050 Uiso 1 1 calc GR . . . .
C10 C 0.6146(2) 0.84522(18) 0.72559(14) 0.0314(7) Uani 1 1 d . . . . .
H10D H 0.579237 0.888195 0.742195 0.047 Uiso 1 1 calc GR . . . .
H10E H 0.639055 0.863793 0.687654 0.047 Uiso 1 1 calc GR . . . .
H10F H 0.659845 0.831931 0.754765 0.047 Uiso 1 1 calc GR . . . .
C11 C 0.6156(2) 0.6690(2) 0.68660(17) 0.0421(8) Uani 1 1 d . . . . .
H11D H 0.661780 0.660925 0.716143 0.063 Uiso 1 1 calc GR . . . .
H11E H 0.638870 0.680976 0.646827 0.063 Uiso 1 1 calc GR . . . .
H11F H 0.581308 0.619697 0.683955 0.063 Uiso 1 1 calc GR . . . .
C12 C 0.4653(2) 0.7751(3) 0.65410(17) 0.0484(10) Uani 1 1 d . . . . .
H12D H 0.438157 0.724182 0.641912 0.073 Uiso 1 1 calc GR . . . .
H12E H 0.489582 0.801085 0.618571 0.073 Uiso 1 1 calc GR . . . .
H12F H 0.423325 0.811252 0.671701 0.073 Uiso 1 1 calc GR . . . .
C13 C 0.2773(2) 0.5390(2) 0.86862(16) 0.0386(8) Uani 1 1 d . . . . .
C14 C 0.2923(2) 0.6949(2) 0.83157(16) 0.0361(8) Uani 1 1 d . . . . .
C15 C 0.3753(2) 0.64785(18) 0.94927(15) 0.0319(7) Uani 1 1 d . . . . .
C16 C 0.4447(2) 0.51169(19) 0.88991(14) 0.0297(7) Uani 1 1 d . . . . .
C17 C 0.39742(19) 0.57508(18) 0.77373(14) 0.0261(6) Uani 1 1 d . . . . .
W' W 0.12258(2) 0.14858(2) 0.91008(2) 0.01617(3) Uani 1 1 d . . . . .
P' P -0.01403(4) 0.21126(4) 0.87195(3) 0.01560(13) Uani 1 1 d . . . . .
Si1' Si -0.06403(5) 0.35423(4) 0.84165(3) 0.02039(15) Uani 1 1 d . . . . .
Si2' Si -0.07110(5) 0.32541(5) 0.98553(4) 0.02426(17) Uani 1 1 d . . . . .
Si3' Si 0.03006(5) 0.26576(5) 0.73260(4) 0.02375(16) Uani 1 1 d . . . . .
Si4' Si -0.17311(6) 0.09736(5) 0.86394(5) 0.0372(2) Uani 1 1 d . U . . .
O1' O -0.0824(3) 0.1420(3) 0.8816(5) 0.0189(17) Uani 0.428(17) 1 d . U P B 1
O1'S O -0.0774(2) 0.1402(2) 0.8503(4) 0.0239(18) Uani 0.572(17) 1 d . . P B 2
O2' O 0.29364(13) 0.06535(13) 0.94979(10) 0.0312(5) Uani 1 1 d . . . . .
O3' O 0.10478(14) 0.18488(14) 1.05067(9) 0.0345(5) Uani 1 1 d . . . . .
O4' O 0.21803(15) 0.31614(14) 0.89179(12) 0.0420(6) Uani 1 1 d . . . . .
O5' O 0.16907(15) 0.07670(14) 0.78128(10) 0.0379(5) Uani 1 1 d . . . . .
O6' O 0.02536(15) -0.01685(13) 0.93258(10) 0.0350(5) Uani 1 1 d . . . . .
N' N -0.0543(6) 0.2963(5) 0.9083(3) 0.0193(17) Uani 0.488(18) 1 d . U P B 1
C1' C -0.0335(7) 0.2598(5) 0.8006(3) 0.0154(15) Uani 0.488(18) 1 d . U P B 1
H1' H -0.082(4) 0.234(4) 0.787(3) 0.019 Uiso 0.488(18) 1 d R . P B 1
C1'S C -0.0776(7) 0.2853(5) 0.9086(3) 0.0132(15) Uani 0.512(18) 1 d . U P B 2
H1'S H -0.130(4) 0.273(3) 0.905(2) 0.016 Uiso 0.512(18) 1 d R . P B 2
N'S N -0.0080(5) 0.2748(4) 0.8091(3) 0.0182(16) Uani 0.512(18) 1 d . U P B 2
C2' C -0.1033(2) 0.2413(2) 1.03616(17) 0.0465(9) Uani 1 1 d . . . . .
H2'A H -0.159725 0.222509 1.024063 0.070 Uiso 1 1 calc GR . . . .
H2'B H -0.103922 0.260655 1.078114 0.070 Uiso 1 1 calc GR . . . .
H2'C H -0.063101 0.196509 1.032984 0.070 Uiso 1 1 calc GR . . . .
C3' C 0.0303(2) 0.3734(2) 1.01004(15) 0.0355(8) Uani 1 1 d . . . . .
H3'A H 0.076654 0.335136 1.004238 0.053 Uiso 1 1 calc GR . . . .
H3'B H 0.027740 0.388191 1.052944 0.053 Uiso 1 1 calc GR . . . .
H3'C H 0.039874 0.422168 0.985810 0.053 Uiso 1 1 calc GR . . . .
C4' C -0.1540(2) 0.4056(2) 0.98592(18) 0.0486(10) Uani 1 1 d . . . . .
H4'A H -0.137756 0.450004 0.959101 0.073 Uiso 1 1 calc GR . . . .
H4'B H -0.159972 0.426321 1.027212 0.073 Uiso 1 1 calc GR . . . .
H4'C H -0.207808 0.382673 0.971664 0.073 Uiso 1 1 calc GR . . . .
C5' C 0.0085(2) 0.44199(19) 0.84775(17) 0.0421(9) Uani 1 1 d . . . . .
H5'A H -0.015040 0.482461 0.875097 0.063 Uiso 1 1 calc GR . . . .
H5'B H 0.015577 0.466040 0.807597 0.063 Uiso 1 1 calc GR . . . .
H5'C H 0.063409 0.423854 0.863783 0.063 Uiso 1 1 calc GR . . . .
C6' C -0.1679(2) 0.3899(2) 0.8128(2) 0.0515(11) Uani 1 1 d . . . . .
H6'A H -0.161847 0.412595 0.772148 0.077 Uiso 1 1 calc GR . . . .
H6'B H -0.189437 0.431686 0.839972 0.077 Uiso 1 1 calc GR . . . .
H6'C H -0.207414 0.344298 0.811130 0.077 Uiso 1 1 calc GR . . . .
C7' C -0.0215(2) 0.34753(20) 0.68680(14) 0.0345(7) Uani 1 1 d . . . . .
H7'A H -0.014943 0.399419 0.707921 0.052 Uiso 1 1 calc GR . . . .
H7'B H -0.081659 0.335302 0.681291 0.052 Uiso 1 1 calc GR . . . .
H7'C H 0.004846 0.350808 0.647146 0.052 Uiso 1 1 calc GR . . . .
C8' C 0.0106(3) 0.1670(2) 0.69481(19) 0.0509(10) Uani 1 1 d . . . . .
H8'A H 0.039947 0.165688 0.656197 0.076 Uiso 1 1 calc GR . . . .
H8'B H -0.050046 0.159994 0.687325 0.076 Uiso 1 1 calc GR . . . .
H8'C H 0.031657 0.123152 0.720926 0.076 Uiso 1 1 calc GR . . . .
C9' C 0.1452(2) 0.2881(2) 0.73868(15) 0.0339(7) Uani 1 1 d . . . . .
H9'A H 0.168028 0.293975 0.698010 0.051 Uiso 1 1 calc GR . . . .
H9'B H 0.174091 0.243504 0.759823 0.051 Uiso 1 1 calc GR . . . .
H9'C H 0.154026 0.338463 0.761402 0.051 Uiso 1 1 calc GR . . . .
C10' C -0.2585(2) 0.1725(3) 0.8557(2) 0.0651(12) Uani 1 1 d . U . . .
H10A H -0.255008 0.211131 0.889319 0.098 Uiso 1 1 calc GR . . . .
H10B H -0.313113 0.144769 0.856078 0.098 Uiso 1 1 calc GR . . . .
H10C H -0.252803 0.201466 0.817254 0.098 Uiso 1 1 calc GR . . . .
C11' C -0.1741(2) 0.0255(3) 0.80011(18) 0.0529(10) Uani 1 1 d . . . . .
H11A H -0.165913 0.055125 0.762212 0.079 Uiso 1 1 calc GR . . . .
H11B H -0.228335 -0.002807 0.798227 0.079 Uiso 1 1 calc GR . . . .
H11C H -0.128497 -0.013936 0.805943 0.079 Uiso 1 1 calc GR . . . .
C12' C -0.1820(3) 0.0455(3) 0.93782(19) 0.0602(11) Uani 1 1 d . . . . .
H12A H -0.144116 -0.001411 0.939103 0.090 Uiso 1 1 calc GR . . . .
H12B H -0.240188 0.027294 0.942969 0.090 Uiso 1 1 calc GR . . . .
H12C H -0.166344 0.083075 0.970505 0.090 Uiso 1 1 calc GR . . . .
C13' C 0.23133(18) 0.09597(16) 0.93597(13) 0.0223(6) Uani 1 1 d . . . . .
C14' C 0.10738(17) 0.17495(17) 0.99962(13) 0.0222(6) Uani 1 1 d . . . . .
C15' C 0.18242(19) 0.25655(18) 0.89699(13) 0.0261(6) Uani 1 1 d . . . . .
C16' C 0.14973(18) 0.10597(17) 0.82586(13) 0.0238(6) Uani 1 1 d . . . . .
C17' C 0.05914(18) 0.04288(17) 0.92441(12) 0.0222(6) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W P 2.5184(7) . ?
W C13 2.006(3) . ?
W C14 2.036(4) . ?
W C15 2.048(3) . ?
W C16 2.048(3) . ?
W C17 2.041(3) . ?
P Si1 2.5633(10) . ?
P O1 1.612(4) . ?
P O1S 1.556(13) . ?
P N 1.714(2) . ?
P C1 1.803(3) . ?
Si1 N 1.772(3) . ?
Si1 C1 1.859(3) . ?
Si1 C5 1.856(3) . ?
Si1 C6 1.854(4) . ?
Si2 N 1.769(3) . ?
Si2 C2 1.856(4) . ?
Si2 C3 1.859(3) . ?
Si2 C4 1.859(3) . ?
Si3 C1 1.836(3) . ?
Si3 C7 1.858(3) . ?
Si3 C8 1.872(4) . ?
Si3 C9 1.867(3) . ?
Si4 O1 1.674(5) . ?
Si4 O1S 1.688(17) . ?
Si4 C10 1.848(3) . ?
Si4 C11 1.840(3) . ?
Si4 C12 1.845(3) . ?
O2 C13 1.147(4) . ?
O3 C14 1.141(4) . ?
O4 C15 1.140(4) . ?
O5 C16 1.130(4) . ?
O6 C17 1.143(3) . ?
W' P' 2.5303(7) . ?
W' C13' 2.004(3) . ?
W' C14' 2.044(3) . ?
W' C15' 2.043(3) . ?
W' C16' 2.043(3) . ?
W' C17' 2.043(3) . ?
P' Si1' 2.5744(10) . ?
P' O1' 1.594(5) . ?
P' O1'S 1.612(4) . ?
P' N' 1.745(7) . ?
P' C1' 1.789(7) . ?
P' C1'S 1.789(8) . ?
P' N'S 1.744(5) . ?
Si1' N' 1.759(7) . ?
Si1' C1' 1.872(7) . ?
Si1' C1'S 1.882(8) . ?
Si1' N'S 1.748(6) . ?
Si1' C5' 1.854(3) . ?
Si1' C6' 1.850(3) . ?
Si2' N' 1.798(7) . ?
Si2' C1'S 1.824(8) . ?
Si2' C2' 1.860(4) . ?
Si2' C3' 1.864(3) . ?
Si2' C4' 1.867(3) . ?
Si3' C1' 1.828(7) . ?
Si3' N'S 1.812(6) . ?
Si3' C7' 1.866(3) . ?
Si3' C8' 1.855(3) . ?
Si3' C9' 1.866(3) . ?
Si4' O1' 1.656(6) . ?
Si4' O1'S 1.707(5) . ?
Si4' C10' 1.843(4) . ?
Si4' C11' 1.842(4) . ?
Si4' C12' 1.850(4) . ?
O2' C13' 1.146(3) . ?
O3' C14' 1.141(3) . ?
O4' C15' 1.142(4) . ?
O5' C16' 1.144(3) . ?
O6' C17' 1.139(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
C13 W P 174.77(11) . . ?
C13 W C14 84.31(14) . . ?
C13 W C15 93.41(13) . . ?
C13 W C16 84.46(14) . . ?
C13 W C17 92.49(13) . . ?
C14 W P 91.08(9) . . ?
C14 W C15 94.17(14) . . ?
C14 W C16 168.71(13) . . ?
C14 W C17 90.70(13) . . ?
C15 W P 89.36(9) . . ?
C15 W C16 87.65(12) . . ?
C16 W P 100.10(9) . . ?
C17 W P 85.11(8) . . ?
C17 W C15 172.69(13) . . ?
C17 W C16 88.63(12) . . ?
W P Si1 133.30(3) . . ?
O1 P W 106.83(13) . . ?
O1 P Si1 119.25(15) . . ?
O1 P N 104.1(4) . . ?
O1 P C1 109.0(3) . . ?
O1S P W 110.0(7) . . ?
O1S P Si1 115.7(9) . . ?
O1S P N 116.9(8) . . ?
O1S P C1 91.6(18) . . ?
N P W 119.92(9) . . ?
N P Si1 43.55(9) . . ?
N P C1 89.46(13) . . ?
C1 P W 125.18(11) . . ?
C1 P Si1 46.49(10) . . ?
N Si1 P 41.78(8) . . ?
N Si1 C1 85.92(12) . . ?
N Si1 C5 112.76(16) . . ?
N Si1 C6 115.77(16) . . ?
C1 Si1 P 44.68(9) . . ?
C5 Si1 P 119.34(12) . . ?
C5 Si1 C1 116.67(16) . . ?
C6 Si1 P 130.89(12) . . ?
C6 Si1 C1 114.50(17) . . ?
C6 Si1 C5 109.67(17) . . ?
N Si2 C2 108.81(17) . . ?
N Si2 C3 112.01(15) . . ?
N Si2 C4 106.16(14) . . ?
C2 Si2 C3 111.3(2) . . ?
C2 Si2 C4 109.42(17) . . ?
C3 Si2 C4 109.03(17) . . ?
C1 Si3 C7 113.03(17) . . ?
C1 Si3 C8 105.57(16) . . ?
C1 Si3 C9 109.45(15) . . ?
C7 Si3 C8 108.10(18) . . ?
C7 Si3 C9 112.10(16) . . ?
C9 Si3 C8 108.28(17) . . ?
O1 Si4 C10 109.9(2) . . ?
O1 Si4 C11 111.8(5) . . ?
O1 Si4 C12 102.2(3) . . ?
O1S Si4 C10 112.2(5) . . ?
O1S Si4 C11 93.3(14) . . ?
O1S Si4 C12 117.3(15) . . ?
C11 Si4 C10 110.70(16) . . ?
C11 Si4 C12 110.81(19) . . ?
C12 Si4 C10 111.21(17) . . ?
P O1 Si4 146.8(5) . . ?
P O1S Si4 152.1(16) . . ?
P N Si1 94.67(12) . . ?
P N Si2 134.79(15) . . ?
Si2 N Si1 130.13(14) . . ?
P C1 Si1 88.83(14) . . ?
P C1 Si3 129.10(18) . . ?
Si3 C1 Si1 126.68(17) . . ?
O2 C13 W 177.8(4) . . ?
O3 C14 W 173.7(3) . . ?
O4 C15 W 177.3(3) . . ?
O5 C16 W 173.4(3) . . ?
O6 C17 W 177.8(3) . . ?
C13' W' P' 176.92(8) . . ?
C13' W' C14' 86.26(11) . . ?
C13' W' C15' 91.06(11) . . ?
C13' W' C16' 85.05(11) . . ?
C13' W' C17' 90.56(11) . . ?
C14' W' P' 96.74(8) . . ?
C15' W' P' 89.63(8) . . ?
C15' W' C14' 90.89(12) . . ?
C16' W' P' 91.91(8) . . ?
C16' W' C14' 170.25(11) . . ?
C16' W' C15' 93.68(12) . . ?
C16' W' C17' 87.75(11) . . ?
C17' W' P' 88.82(8) . . ?
C17' W' C14' 87.93(11) . . ?
C17' W' C15' 177.93(11) . . ?
W' P' Si1' 135.95(3) . . ?
O1' P' W' 104.0(2) . . ?
O1' P' Si1' 119.09(19) . . ?
O1' P' N' 105.1(4) . . ?
O1' P' C1' 109.5(5) . . ?
O1'S P' W' 109.04(15) . . ?
O1'S P' Si1' 113.78(18) . . ?
O1'S P' C1'S 106.1(4) . . ?
O1'S P' N'S 104.2(4) . . ?
N' P' W' 119.7(3) . . ?
N' P' Si1' 42.9(2) . . ?
N' P' C1' 89.2(3) . . ?
C1' P' W' 127.4(3) . . ?
C1' P' Si1' 46.7(2) . . ?
C1'S P' W' 128.0(3) . . ?
C1'S P' Si1' 47.0(3) . . ?
N'S P' W' 116.7(3) . . ?
N'S P' Si1' 42.57(18) . . ?
N'S P' C1'S 89.4(3) . . ?
N' Si1' P' 42.5(2) . . ?
N' Si1' C1' 86.2(3) . . ?
N' Si1' C5' 108.7(3) . . ?
N' Si1' C6' 121.5(3) . . ?
C1' Si1' P' 44.0(2) . . ?
C1'S Si1' P' 44.0(2) . . ?
N'S Si1' P' 42.43(18) . . ?
N'S Si1' C1'S 86.4(3) . . ?
N'S Si1' C5' 107.2(3) . . ?
N'S Si1' C6' 123.7(3) . . ?
C5' Si1' P' 120.68(12) . . ?
C5' Si1' C1' 121.3(4) . . ?
C5' Si1' C1'S 119.8(3) . . ?
C6' Si1' P' 130.44(13) . . ?
C6' Si1' C1' 109.6(4) . . ?
C6' Si1' C1'S 110.3(3) . . ?
C6' Si1' C5' 108.88(17) . . ?
N' Si2' C2' 114.8(3) . . ?
N' Si2' C3' 104.2(4) . . ?
N' Si2' C4' 108.2(3) . . ?
C1'S Si2' C2' 106.1(3) . . ?
C1'S Si2' C3' 117.2(4) . . ?
C1'S Si2' C4' 103.6(3) . . ?
C2' Si2' C3' 112.89(16) . . ?
C2' Si2' C4' 108.93(18) . . ?
C3' Si2' C4' 107.52(18) . . ?
C1' Si3' C7' 103.9(2) . . ?
C1' Si3' C8' 103.4(4) . . ?
C1' Si3' C9' 120.5(4) . . ?
N'S Si3' C7' 107.2(2) . . ?
N'S Si3' C8' 115.8(3) . . ?
N'S Si3' C9' 105.2(3) . . ?
C7' Si3' C9' 108.32(15) . . ?
C8' Si3' C7' 108.98(16) . . ?
C8' Si3' C9' 111.07(17) . . ?
O1' Si4' C10' 111.0(2) . . ?
O1' Si4' C11' 117.3(4) . . ?
O1' Si4' C12' 94.6(4) . . ?
O1'S Si4' C10' 111.0(2) . . ?
O1'S Si4' C11' 97.2(3) . . ?
O1'S Si4' C12' 115.6(3) . . ?
C10' Si4' C12' 109.2(2) . . ?
C11' Si4' C10' 111.3(2) . . ?
C11' Si4' C12' 112.1(2) . . ?
P' O1' Si4' 151.5(6) . . ?
P' O1'S Si4' 143.2(5) . . ?
P' N' Si1' 94.6(4) . . ?
P' N' Si2' 135.6(4) . . ?
Si1' N' Si2' 129.5(4) . . ?
P' C1' Si1' 89.3(3) . . ?
P' C1' Si3' 131.2(5) . . ?
Si3' C1' Si1' 120.4(5) . . ?
P' C1'S Si1' 89.0(4) . . ?
P' C1'S Si2' 130.4(5) . . ?
Si2' C1'S Si1' 120.5(5) . . ?
P' N'S Si1' 95.0(3) . . ?
P' N'S Si3' 135.9(3) . . ?
Si1' N'S Si3' 128.8(3) . . ?
O2' C13' W' 178.8(3) . . ?
O3' C14' W' 173.8(2) . . ?
O4' C15' W' 177.1(3) . . ?
O5' C16' W' 173.8(3) . . ?
O6' C17' W' 178.6(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#END------------------------------------------------------------------------
####################################################################### 
# 
# 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_5779f
_database_code_depnum_ccdc_archive 'CCDC 1964000'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2019-11-06 deposited with the CCDC.	2020-02-26 downloaded from the CCDC.
;
_audit_creation_date             2018-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        RK-459
_chemical_formula_moiety         'C19 H34 N O7 P Si3 W'
_chemical_formula_sum            'C19 H34 N O7 P Si3 W'
_chemical_formula_weight         687.56
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.9978(4)
_cell_length_b                   13.3597(5)
_cell_length_c                   21.3413(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2850.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.82
_cell_measurement_theta_min      2.44
_shelx_estimated_absorpt_T_max   0.883
_shelx_estimated_absorpt_T_min   0.415
_exptl_absorpt_coefficient_mu    4.270
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4896
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1224 before and 0.0463 after correction. The Ratio of minimum to maximum transmission is 0.6561. 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_primary    colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1368
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0325
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25714
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.992
_diffrn_reflns_theta_min         1.798
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_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         0.785
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6586
_reflns_number_total             6863
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.494(5)
_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     301
_refine_ls_number_reflns         6863
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0196
_refine_ls_R_factor_gt           0.0175
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0155P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0363
_refine_ls_wR_factor_ref         0.0371
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.506(5)
 0.494(5)
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:
 C8(H8)
3.b Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,
 H7B,H7C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,
 H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_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
W W 0.46044(2) 0.48167(2) 0.68878(2) 0.01585(4) Uani 1 1 d . . . . .
P P 0.67375(8) 0.49284(7) 0.62873(4) 0.01430(18) Uani 1 1 d . . . . .
Si1 Si 0.87216(10) 0.63533(8) 0.66039(5) 0.0178(2) Uani 1 1 d . . . . .
Si2 Si 0.83244(11) 0.29558(8) 0.62901(5) 0.0213(2) Uani 1 1 d . . . . .
Si3 Si 0.77568(11) 0.40375(8) 0.49703(5) 0.0187(2) Uani 1 1 d . . . . .
O1 O 0.8119(2) 0.5196(2) 0.66568(11) 0.0185(5) Uani 1 1 d . . . . .
O2 O 0.5793(2) 0.6257(2) 0.54389(12) 0.0212(6) Uani 1 1 d . . . . .
O3 O 0.1891(3) 0.4709(3) 0.76422(14) 0.0346(7) Uani 1 1 d . . . . .
O4 O 0.4736(3) 0.24418(19) 0.68900(14) 0.0274(6) Uani 1 1 d . . . . .
O5 O 0.3053(3) 0.4697(2) 0.55876(12) 0.0263(6) Uani 1 1 d . . . . .
O6 O 0.4200(3) 0.7174(2) 0.67628(15) 0.0335(8) Uani 1 1 d . . . . .
O7 O 0.6253(3) 0.5010(3) 0.81615(13) 0.0436(8) Uani 1 1 d . . . . .
N N 0.7687(3) 0.6779(2) 0.59851(15) 0.0171(6) Uani 1 1 d . . . . .
C1 C 0.6699(4) 0.6112(3) 0.58119(16) 0.0159(7) Uani 1 1 d . . . . .
C2 C 1.0520(4) 0.6281(3) 0.64158(18) 0.0234(8) Uani 1 1 d . . . . .
H2A H 1.0632 0.6093 0.5975 0.035 Uiso 1 1 calc GR . . . .
H2B H 1.0947 0.5777 0.6683 0.035 Uiso 1 1 calc GR . . . .
H2C H 1.0938 0.6934 0.6489 0.035 Uiso 1 1 calc GR . . . .
C3 C 0.8384(4) 0.6977(4) 0.73593(19) 0.0286(10) Uani 1 1 d . . . . .
H3A H 0.8769 0.6580 0.7701 0.043 Uiso 1 1 calc GR . . . .
H3B H 0.7416 0.7038 0.7420 0.043 Uiso 1 1 calc GR . . . .
H3C H 0.8789 0.7645 0.7358 0.043 Uiso 1 1 calc GR . . . .
C4 C 0.7707(4) 0.7812(3) 0.5706(2) 0.0241(9) Uani 1 1 d . . . . .
C5 C 0.8975(4) 0.8350(3) 0.5925(2) 0.0283(9) Uani 1 1 d . . . . .
H5A H 0.9762 0.8011 0.5753 0.042 Uiso 1 1 calc GR . . . .
H5B H 0.9018 0.8338 0.6384 0.042 Uiso 1 1 calc GR . . . .
H5C H 0.8958 0.9046 0.5780 0.042 Uiso 1 1 calc GR . . . .
C6 C 0.6480(4) 0.8387(3) 0.5931(3) 0.0377(12) Uani 1 1 d . . . . .
H6A H 0.6466 0.8400 0.6390 0.057 Uiso 1 1 calc GR . . . .
H6B H 0.5669 0.8058 0.5776 0.057 Uiso 1 1 calc GR . . . .
H6C H 0.6515 0.9074 0.5771 0.057 Uiso 1 1 calc GR . . . .
C7 C 0.7746(5) 0.7750(3) 0.4987(2) 0.0340(11) Uani 1 1 d . . . . .
H7A H 0.6930 0.7425 0.4835 0.051 Uiso 1 1 calc GR . . . .
H7B H 0.8527 0.7358 0.4857 0.051 Uiso 1 1 calc GR . . . .
H7C H 0.7808 0.8426 0.4812 0.051 Uiso 1 1 calc GR . . . .
C8 C 0.7198(4) 0.3848(3) 0.58224(17) 0.0166(7) Uani 1 1 d . . . . .
H8 H 0.6340 0.3469 0.5781 0.020 Uiso 1 1 calc R . . . .
C9 C 0.8134(4) 0.3041(3) 0.71653(19) 0.0279(10) Uani 1 1 d . . . . .
H9A H 0.7181 0.3045 0.7274 0.042 Uiso 1 1 calc GR . . . .
H9B H 0.8554 0.3659 0.7316 0.042 Uiso 1 1 calc GR . . . .
H9C H 0.8567 0.2463 0.7362 0.042 Uiso 1 1 calc GR . . . .
C10 C 0.7828(5) 0.1652(3) 0.6074(2) 0.0339(11) Uani 1 1 d . . . . .
H10A H 0.7940 0.1557 0.5621 0.051 Uiso 1 1 calc GR . . . .
H10B H 0.6890 0.1541 0.6187 0.051 Uiso 1 1 calc GR . . . .
H10C H 0.8395 0.1173 0.6299 0.051 Uiso 1 1 calc GR . . . .
C11 C 1.0128(4) 0.3218(3) 0.6128(2) 0.0267(9) Uani 1 1 d . . . . .
H11A H 1.0360 0.3882 0.6289 0.040 Uiso 1 1 calc GR . . . .
H11B H 1.0286 0.3197 0.5675 0.040 Uiso 1 1 calc GR . . . .
H11C H 1.0683 0.2711 0.6334 0.040 Uiso 1 1 calc GR . . . .
C12 C 0.8378(5) 0.2839(3) 0.4624(2) 0.0305(10) Uani 1 1 d . . . . .
H12A H 0.7687 0.2323 0.4664 0.046 Uiso 1 1 calc GR . . . .
H12B H 0.9187 0.2625 0.4845 0.046 Uiso 1 1 calc GR . . . .
H12C H 0.8586 0.2942 0.4179 0.046 Uiso 1 1 calc GR . . . .
C13 C 0.9125(4) 0.4971(3) 0.49043(17) 0.0258(9) Uani 1 1 d . . . . .
H13A H 0.9905 0.4738 0.5142 0.039 Uiso 1 1 calc GR . . . .
H13B H 0.8823 0.5614 0.5074 0.039 Uiso 1 1 calc GR . . . .
H13C H 0.9371 0.5053 0.4463 0.039 Uiso 1 1 calc GR . . . .
C14 C 0.6291(5) 0.4424(3) 0.44941(18) 0.0308(10) Uani 1 1 d . . . . .
H14A H 0.5982 0.5084 0.4633 0.046 Uiso 1 1 calc GR . . . .
H14B H 0.5569 0.3935 0.4546 0.046 Uiso 1 1 calc GR . . . .
H14C H 0.6548 0.4458 0.4051 0.046 Uiso 1 1 calc GR . . . .
C15 C 0.2879(4) 0.4745(3) 0.73720(17) 0.0231(8) Uani 1 1 d . . . . .
C16 C 0.4711(4) 0.3294(3) 0.68976(18) 0.0199(7) Uani 1 1 d . . . . .
C17 C 0.3616(3) 0.4727(3) 0.60509(17) 0.0184(7) Uani 1 1 d . . . . .
C18 C 0.4382(4) 0.6343(3) 0.68195(18) 0.0218(8) Uani 1 1 d . . . . .
C19 C 0.5662(4) 0.4936(3) 0.77097(17) 0.0276(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W P 2.4926(9) . ?
W C15 2.013(4) . ?
W C16 2.038(4) . ?
W C17 2.045(4) . ?
W C18 2.056(4) . ?
W C19 2.054(4) . ?
P O1 1.630(2) . ?
P C1 1.879(4) . ?
P C8 1.810(4) . ?
Si1 O1 1.664(3) . ?
Si1 N 1.772(3) . ?
Si1 C2 1.845(4) . ?
Si1 C3 1.846(4) . ?
Si2 C8 1.920(4) . ?
Si2 C9 1.881(4) . ?
Si2 C10 1.869(5) . ?
Si2 C11 1.869(4) . ?
Si3 C8 1.919(4) . ?
Si3 C12 1.870(4) . ?
Si3 C13 1.856(4) . ?
Si3 C14 1.857(4) . ?
O2 C1 1.221(4) . ?
O3 C15 1.145(4) . ?
O4 C16 1.138(4) . ?
O5 C17 1.138(4) . ?
O6 C18 1.132(5) . ?
O7 C19 1.135(5) . ?
N C1 1.380(5) . ?
N C4 1.503(5) . ?
C4 C5 1.531(6) . ?
C4 C6 1.525(6) . ?
C4 C7 1.537(6) . ?

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
C15 W P 179.29(13) . . ?
C15 W C16 89.54(17) . . ?
C15 W C17 91.79(14) . . ?
C15 W C18 89.48(16) . . ?
C15 W C19 90.38(15) . . ?
C16 W P 91.17(11) . . ?
C16 W C17 88.61(16) . . ?
C16 W C18 175.25(16) . . ?
C16 W C19 92.40(17) . . ?
C17 W P 88.16(10) . . ?
C17 W C18 86.78(16) . . ?
C17 W C19 177.61(15) . . ?
C18 W P 89.81(10) . . ?
C19 W P 89.66(10) . . ?
C19 W C18 92.25(16) . . ?
O1 P W 119.29(9) . . ?
O1 P C1 95.39(16) . . ?
O1 P C8 102.97(16) . . ?
C1 P W 108.10(12) . . ?
C8 P W 116.84(13) . . ?
C8 P C1 112.33(16) . . ?
O1 Si1 N 97.91(14) . . ?
O1 Si1 C2 108.61(16) . . ?
O1 Si1 C3 107.12(17) . . ?
N Si1 C2 115.09(17) . . ?
N Si1 C3 113.52(18) . . ?
C2 Si1 C3 113.06(19) . . ?
C9 Si2 C8 114.78(17) . . ?
C10 Si2 C8 107.2(2) . . ?
C10 Si2 C9 105.9(2) . . ?
C11 Si2 C8 110.69(18) . . ?
C11 Si2 C9 105.7(2) . . ?
C11 Si2 C10 112.6(2) . . ?
C12 Si3 C8 111.04(18) . . ?
C13 Si3 C8 112.03(17) . . ?
C13 Si3 C12 107.46(19) . . ?
C13 Si3 C14 110.7(2) . . ?
C14 Si3 C8 108.98(18) . . ?
C14 Si3 C12 106.5(2) . . ?
P O1 Si1 118.55(16) . . ?
C1 N Si1 114.2(2) . . ?
C1 N C4 119.8(3) . . ?
C4 N Si1 125.6(3) . . ?
O2 C1 P 120.0(3) . . ?
O2 C1 N 127.0(3) . . ?
N C1 P 112.6(3) . . ?
N C4 C5 108.7(3) . . ?
N C4 C6 109.1(3) . . ?
N C4 C7 110.2(3) . . ?
C5 C4 C7 108.0(3) . . ?
C6 C4 C5 109.5(3) . . ?
C6 C4 C7 111.2(4) . . ?
P C8 Si2 111.05(19) . . ?
P C8 Si3 119.24(19) . . ?
Si3 C8 Si2 113.79(19) . . ?
O3 C15 W 179.3(4) . . ?
O4 C16 W 177.8(4) . . ?
O5 C17 W 178.5(4) . . ?
O6 C18 W 176.3(4) . . ?
O7 C19 W 179.3(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.506(5)
2 0.494(5)
