# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_2e
_database_code_depnum_ccdc_archive 'CCDC 2234864'
loop_
_audit_author_name
_audit_author_address
'Nathalie Saffon'
;Institut de Chimie de Toulouse
France
;
_audit_update_record             
;
2023-01-06 deposited with the CCDC.	2023-02-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H47 B Cl3 F20 N O S Si'
_chemical_formula_weight         1415.34

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
S S 0.1246 0.1234 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-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                   18.2031(10)
_cell_length_b                   24.9358(16)
_cell_length_c                   26.8374(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     12181.7(13)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9937
_cell_measurement_theta_min      2.70
_cell_measurement_theta_max      23.56

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             5744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.311
_shelx_estimated_absorpt_T_min   0.940
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6849
_exptl_absorpt_correction_T_max  0.7033
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8-Venture Photon III-C14 detector'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_detector_area_resol_mean 7.3910
_diffrn_reflns_number            500249
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.1758
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.500
_diffrn_reflns_theta_max         24.712
_diffrn_reflns_theta_full        24.712
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             10369
_reflns_number_gt                7583
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0620P)²+33.5096P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10369
_refine_ls_number_parameters     955
_refine_ls_number_restraints     548
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.1764
_refine_ls_wR_factor_gt          0.1569
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.45237(7) 0.66290(5) 0.53797(4) 0.0450(3) Uani 1 1 d D . . . .
C8 C 0.4288(4) 0.6050(2) 0.5010(2) 0.0457(17) Uani 0.577(7) 1 d DG U P A 1
C9 C 0.4301(4) 0.5569(2) 0.52715(18) 0.0619(19) Uani 0.577(7) 1 d G U P A 1
H9 H 0.439094 0.556855 0.562009 0.074 Uiso 0.577(7) 1 calc R U P A 1
C10 C 0.4181(5) 0.5088(2) 0.5023(2) 0.072(2) Uani 0.577(7) 1 d G U P A 1
H10 H 0.418911 0.475884 0.520119 0.086 Uiso 0.577(7) 1 calc R U P A 1
C11 C 0.4048(4) 0.5088(2) 0.4513(2) 0.069(2) Uani 0.577(7) 1 d G U P A 1
H11 H 0.396641 0.475923 0.434246 0.083 Uiso 0.577(7) 1 calc R U P A 1
C12 C 0.4036(4) 0.5569(3) 0.4251(2) 0.065(2) Uani 0.577(7) 1 d G U P A 1
H12 H 0.394552 0.556935 0.390262 0.078 Uiso 0.577(7) 1 calc R U P A 1
C13 C 0.4156(4) 0.6050(2) 0.4500(2) 0.0561(19) Uani 0.577(7) 1 d G U P A 1
H13 H 0.414735 0.637907 0.432151 0.067 Uiso 0.577(7) 1 calc R U P A 1
C8' C 0.4307(5) 0.6111(3) 0.4959(3) 0.050(2) Uani 0.423(7) 1 d DG U P A 2
C9' C 0.3870(6) 0.5721(4) 0.5179(3) 0.058(2) Uani 0.423(7) 1 d G U P A 2
H9' H 0.371179 0.576247 0.551443 0.070 Uiso 0.423(7) 1 calc R U P A 2
C10' C 0.3664(6) 0.5269(3) 0.4910(4) 0.068(2) Uani 0.423(7) 1 d G U P A 2
H10' H 0.336455 0.500252 0.506036 0.082 Uiso 0.423(7) 1 calc R U P A 2
C11' C 0.3895(6) 0.5208(3) 0.4419(3) 0.072(2) Uani 0.423(7) 1 d G U P A 2
H11' H 0.375381 0.489966 0.423489 0.087 Uiso 0.423(7) 1 calc R U P A 2
C12' C 0.4332(6) 0.5599(4) 0.4199(3) 0.071(2) Uani 0.423(7) 1 d G U P A 2
H12' H 0.449031 0.555676 0.386350 0.085 Uiso 0.423(7) 1 calc R U P A 2
C13' C 0.4539(6) 0.6050(3) 0.4468(4) 0.062(2) Uani 0.423(7) 1 d G U P A 2
H13' H 0.483755 0.631672 0.431757 0.075 Uiso 0.423(7) 1 calc R U P A 2
Si1 Si 0.37302(6) 0.75302(4) 0.61402(4) 0.0301(3) Uani 1 1 d . . . . .
O1 O 0.32623(14) 0.73819(11) 0.56483(10) 0.0338(6) Uani 1 1 d . . . . .
N1 N 0.45654(16) 0.77997(12) 0.58470(11) 0.0272(7) Uani 1 1 d . . . . .
C1 C 0.4278(2) 0.72715(17) 0.50720(15) 0.0358(9) Uani 1 1 d . . . . .
C2 C 0.4724(2) 0.76732(17) 0.53927(14) 0.0333(9) Uani 1 1 d . . . . .
C3 C 0.5320(2) 0.7909(2) 0.50819(16) 0.0516(13) Uani 1 1 d . . . . .
H3 H 0.555037 0.824388 0.521457 0.062 Uiso 1 1 calc R U . . .
C4 C 0.5864(3) 0.7443(3) 0.4947(2) 0.0752(19) Uani 1 1 d . . . . .
H4A H 0.632912 0.758589 0.480875 0.090 Uiso 1 1 calc R U . . .
H4B H 0.597626 0.722055 0.524294 0.090 Uiso 1 1 calc R U . . .
C5 C 0.5441(3) 0.7120(3) 0.45544(19) 0.0753(19) Uani 1 1 d . . . . .
H5A H 0.541701 0.673617 0.464615 0.090 Uiso 1 1 calc R U . . .
H5B H 0.567331 0.715444 0.422223 0.090 Uiso 1 1 calc R U . . .
C6 C 0.4674(3) 0.7377(2) 0.45593(16) 0.0492(12) Uani 1 1 d . . . . .
H6 H 0.436784 0.728705 0.426134 0.059 Uiso 1 1 calc R U . . .
C7 C 0.4881(3) 0.7971(2) 0.45975(17) 0.0531(13) Uani 1 1 d . . . . .
H7A H 0.444782 0.820746 0.463605 0.064 Uiso 1 1 calc R U . . .
H7B H 0.518783 0.809386 0.431498 0.064 Uiso 1 1 calc R U . . .
C14 C 0.5004(2) 0.82058(16) 0.61207(15) 0.0320(9) Uani 1 1 d . . . . .
C15 C 0.4844(2) 0.87519(17) 0.60570(16) 0.0362(9) Uani 1 1 d . . . . .
C16 C 0.5227(2) 0.91075(19) 0.63589(19) 0.0487(12) Uani 1 1 d . . . . .
H16 H 0.512357 0.948009 0.633506 0.058 Uiso 1 1 calc R U . . .
C17 C 0.5753(3) 0.8935(2) 0.6693(2) 0.0533(13) Uani 1 1 d . . . . .
H17 H 0.601051 0.918773 0.689159 0.064 Uiso 1 1 calc R U . . .
C18 C 0.5904(3) 0.8396(2) 0.67368(18) 0.0496(12) Uani 1 1 d . . . . .
H18 H 0.626755 0.828247 0.696757 0.059 Uiso 1 1 calc R U . . .
C19 C 0.5538(2) 0.80152(17) 0.64527(15) 0.0362(9) Uani 1 1 d . . . . .
C20 C 0.4299(2) 0.89797(18) 0.56818(18) 0.0439(11) Uani 1 1 d . . . . .
H20 H 0.401527 0.867392 0.553677 0.053 Uiso 1 1 calc R U . . .
C21 C 0.3751(3) 0.9370(2) 0.5917(2) 0.0611(14) Uani 1 1 d . . . . .
H21A H 0.352070 0.920149 0.620772 0.092 Uiso 1 1 calc R U . . .
H21B H 0.337213 0.946386 0.567294 0.092 Uiso 1 1 calc R U . . .
H21C H 0.400946 0.969624 0.602236 0.092 Uiso 1 1 calc R U . . .
C22 C 0.4710(3) 0.9263(2) 0.5253(2) 0.0695(16) Uani 1 1 d . . . . .
H22A H 0.497627 0.957367 0.538492 0.104 Uiso 1 1 calc R U . . .
H22B H 0.435484 0.938284 0.500219 0.104 Uiso 1 1 calc R U . . .
H22C H 0.505815 0.901265 0.510072 0.104 Uiso 1 1 calc R U . . .
C23 C 0.5758(2) 0.74297(18) 0.65001(17) 0.0414(10) Uani 1 1 d . . . . .
H23 H 0.543101 0.721466 0.627687 0.050 Uiso 1 1 calc R U . . .
C24 C 0.5665(3) 0.7220(2) 0.70304(18) 0.0570(13) Uani 1 1 d . . . . .
H24A H 0.597378 0.742911 0.725749 0.086 Uiso 1 1 calc R U . . .
H24B H 0.581233 0.684176 0.704356 0.086 Uiso 1 1 calc R U . . .
H24C H 0.514938 0.725267 0.713085 0.086 Uiso 1 1 calc R U . . .
C25 C 0.6551(3) 0.7348(2) 0.6328(2) 0.0604(14) Uani 1 1 d . . . . .
H25A H 0.660774 0.748570 0.598870 0.091 Uiso 1 1 calc R U . . .
H25B H 0.666873 0.696410 0.633366 0.091 Uiso 1 1 calc R U . . .
H25C H 0.688380 0.754005 0.655259 0.091 Uiso 1 1 calc R U . . .
C26 C 0.3407(2) 0.73691(16) 0.51254(15) 0.0340(9) Uani 1 1 d D . . . .
C27 C 0.2924(6) 0.6890(4) 0.4946(5) 0.0406(18) Uani 0.542(12) 1 d D U P B 1
C28 C 0.2664(6) 0.6497(4) 0.5287(4) 0.052(2) Uani 0.542(12) 1 d . U P B 1
H28 H 0.278679 0.652330 0.563028 0.062 Uiso 0.542(12) 1 calc R U P B 1
C29 C 0.2228(6) 0.6072(5) 0.5117(5) 0.062(2) Uani 0.542(12) 1 d . U P B 1
H29 H 0.205466 0.581561 0.535157 0.074 Uiso 0.542(12) 1 calc R U P B 1
C30 C 0.2050(7) 0.6015(5) 0.4646(5) 0.064(2) Uani 0.542(12) 1 d . U P B 1
H30 H 0.174805 0.572462 0.454343 0.076 Uiso 0.542(12) 1 calc R U P B 1
C31 C 0.2306(7) 0.6381(5) 0.4298(5) 0.059(2) Uani 0.542(12) 1 d . U P B 1
H31 H 0.219129 0.633349 0.395583 0.071 Uiso 0.542(12) 1 calc R U P B 1
C32 C 0.2729(6) 0.6819(4) 0.4445(4) 0.050(2) Uani 0.542(12) 1 d . U P B 1
H32 H 0.288640 0.707203 0.420310 0.060 Uiso 0.542(12) 1 calc R U P B 1
C27' C 0.2985(5) 0.6909(4) 0.4885(4) 0.042(2) Uani 0.458(12) 1 d DG U P B 2
C28' C 0.2457(6) 0.6661(4) 0.5180(3) 0.050(2) Uani 0.458(12) 1 d G U P B 2
H28' H 0.240759 0.675779 0.552044 0.060 Uiso 0.458(12) 1 calc R U P B 2
C29' C 0.2001(5) 0.6271(5) 0.4976(4) 0.060(2) Uani 0.458(12) 1 d G U P B 2
H29' H 0.164029 0.610163 0.517737 0.072 Uiso 0.458(12) 1 calc R U P B 2
C30' C 0.2073(5) 0.6130(4) 0.4477(4) 0.059(2) Uani 0.458(12) 1 d G U P B 2
H30' H 0.176143 0.586343 0.433803 0.071 Uiso 0.458(12) 1 calc R U P B 2
C31' C 0.2601(6) 0.6378(4) 0.4183(3) 0.057(2) Uani 0.458(12) 1 d G U P B 2
H31' H 0.264987 0.628137 0.384174 0.069 Uiso 0.458(12) 1 calc R U P B 2
C32' C 0.3056(6) 0.6768(4) 0.4386(4) 0.051(2) Uani 0.458(12) 1 d G U P B 2
H32' H 0.341718 0.693752 0.418480 0.061 Uiso 0.458(12) 1 calc R U P B 2
C33 C 0.3104(2) 0.78931(17) 0.48998(16) 0.0352(9) Uani 1 1 d . . . . .
C34 C 0.3194(2) 0.80362(18) 0.44018(17) 0.0423(10) Uani 1 1 d . . . . .
H34 H 0.347359 0.781054 0.418878 0.051 Uiso 1 1 calc R U . . .
C35 C 0.2885(3) 0.85004(19) 0.4210(2) 0.0515(12) Uani 1 1 d . . . . .
H35 H 0.296072 0.859133 0.387050 0.062 Uiso 1 1 calc R U . . .
C36 C 0.2470(3) 0.8831(2) 0.4510(2) 0.0596(14) Uani 1 1 d . . . . .
H36 H 0.226768 0.915299 0.438047 0.072 Uiso 1 1 calc R U . . .
C37 C 0.2353(3) 0.8689(2) 0.4998(2) 0.0652(16) Uani 1 1 d . . . . .
H37 H 0.205497 0.890900 0.520375 0.078 Uiso 1 1 calc R U . . .
C38 C 0.2664(3) 0.8227(2) 0.51926(19) 0.0524(13) Uani 1 1 d . . . . .
H38 H 0.257764 0.813602 0.553129 0.063 Uiso 1 1 calc R U . . .
C39 C 0.3317(2) 0.80826(19) 0.64861(17) 0.0436(11) Uani 1 1 d . . . . .
H39A H 0.324591 0.838937 0.626305 0.065 Uiso 1 1 calc R U . . .
H39B H 0.364244 0.818635 0.676071 0.065 Uiso 1 1 calc R U . . .
H39C H 0.284149 0.796898 0.662049 0.065 Uiso 1 1 calc R U . . .
C40 C 0.3889(2) 0.69446(18) 0.65419(16) 0.0417(10) Uani 1 1 d . . . . .
H40A H 0.346901 0.670020 0.651830 0.063 Uiso 1 1 calc R U . . .
H40B H 0.394758 0.706306 0.688781 0.063 Uiso 1 1 calc R U . . .
H40C H 0.433563 0.675836 0.643377 0.063 Uiso 1 1 calc R U . . .
C41 C 0.2185(2) 0.59912(15) 0.72378(15) 0.0305(9) Uani 1 1 d . . . . .
C42 C 0.1717(2) 0.59948(17) 0.68310(17) 0.0383(10) Uani 1 1 d . . . . .
C43 C 0.1505(2) 0.6453(2) 0.65808(18) 0.0457(12) Uani 1 1 d . . . . .
C44 C 0.1737(3) 0.69460(19) 0.6752(2) 0.0517(13) Uani 1 1 d . . . . .
C45 C 0.2177(2) 0.69691(17) 0.71616(18) 0.0433(11) Uani 1 1 d . . . . .
C46 C 0.2392(2) 0.65027(16) 0.73963(16) 0.0349(9) Uani 1 1 d . . . . .
B1 B 0.2373(2) 0.54168(17) 0.75198(17) 0.0294(10) Uani 1 1 d . . . . .
F1 F 0.14479(13) 0.55285(10) 0.66554(9) 0.0446(6) Uani 1 1 d . . . . .
F2 F 0.10667(16) 0.64227(13) 0.61779(12) 0.0703(9) Uani 1 1 d . . . . .
F3 F 0.15317(18) 0.73983(12) 0.65140(14) 0.0796(10) Uani 1 1 d . . . . .
F4 F 0.23953(16) 0.74468(10) 0.73426(11) 0.0592(8) Uani 1 1 d . . . . .
F5 F 0.28331(13) 0.65735(9) 0.77957(9) 0.0422(6) Uani 1 1 d . . . . .
F6 F 0.37920(12) 0.58688(10) 0.72943(9) 0.0416(6) Uani 1 1 d . . . . .
F7 F 0.49586(13) 0.59715(11) 0.78844(11) 0.0540(7) Uani 1 1 d . . . . .
F8 F 0.49050(14) 0.56054(12) 0.88489(11) 0.0584(8) Uani 1 1 d . . . . .
F9 F 0.36567(14) 0.51441(11) 0.91898(9) 0.0503(7) Uani 1 1 d . . . . .
F10 F 0.24831(13) 0.50469(10) 0.86178(8) 0.0398(6) Uani 1 1 d . . . . .
F11 F 0.17810(13) 0.60215(9) 0.83369(9) 0.0417(6) Uani 1 1 d . . . . .
F12 F 0.04574(15) 0.59683(12) 0.87451(11) 0.0598(8) Uani 1 1 d . . . . .
F13 F -0.05113(14) 0.52014(15) 0.84454(12) 0.0721(10) Uani 1 1 d . . . . .
F14 F -0.01400(15) 0.45268(14) 0.76905(12) 0.0725(10) Uani 1 1 d . . . . .
F15 F 0.11732(14) 0.45786(11) 0.72679(10) 0.0515(7) Uani 1 1 d . . . . .
F16 F 0.25224(14) 0.43163(9) 0.78039(9) 0.0431(6) Uani 1 1 d . . . . .
F17 F 0.30186(16) 0.34993(9) 0.72635(11) 0.0560(7) Uani 1 1 d . . . . .
F18 F 0.34323(16) 0.36505(11) 0.62937(11) 0.0613(8) Uani 1 1 d . . . . .
F19 F 0.33578(16) 0.46488(12) 0.58972(10) 0.0578(7) Uani 1 1 d . . . . .
F20 F 0.29038(13) 0.54747(9) 0.64264(9) 0.0419(6) Uani 1 1 d . . . . .
C47 C 0.3063(2) 0.54664(14) 0.79221(15) 0.0281(8) Uani 1 1 d . . . . .
C48 C 0.3730(2) 0.56867(16) 0.77647(15) 0.0330(9) Uani 1 1 d . . . . .
C49 C 0.4342(2) 0.57398(17) 0.80615(17) 0.0384(10) Uani 1 1 d . . . . .
C50 C 0.4316(2) 0.55603(17) 0.85448(18) 0.0395(10) Uani 1 1 d . . . . .
C51 C 0.3684(2) 0.53258(16) 0.87185(15) 0.0355(9) Uani 1 1 d . . . . .
C52 C 0.3079(2) 0.52841(15) 0.84091(15) 0.0316(9) Uani 1 1 d . . . . .
C53 C 0.1567(2) 0.52950(15) 0.77891(15) 0.0310(9) Uani 1 1 d . . . . .
C54 C 0.1329(2) 0.56349(17) 0.81634(16) 0.0348(9) Uani 1 1 d . . . . .
C55 C 0.0641(2) 0.56190(19) 0.83840(17) 0.0431(11) Uani 1 1 d . . . . .
C56 C 0.0148(2) 0.5236(2) 0.82273(18) 0.0480(12) Uani 1 1 d . . . . .
C57 C 0.0345(2) 0.4900(2) 0.78591(19) 0.0509(13) Uani 1 1 d . . . . .
C58 C 0.1042(2) 0.49308(18) 0.76402(16) 0.0401(10) Uani 1 1 d . . . . .
C59 C 0.2650(2) 0.49382(15) 0.71420(15) 0.0312(9) Uani 1 1 d . . . . .
C60 C 0.2719(2) 0.44189(16) 0.73267(15) 0.0338(9) Uani 1 1 d . . . . .
C61 C 0.2978(2) 0.39913(16) 0.70578(18) 0.0399(10) Uani 1 1 d . . . . .
C62 C 0.3186(2) 0.40642(17) 0.65708(18) 0.0427(11) Uani 1 1 d . . . . .
C63 C 0.3145(2) 0.45680(18) 0.63707(16) 0.0397(10) Uani 1 1 d . . . . .
C64 C 0.2892(2) 0.49908(16) 0.66574(15) 0.0332(9) Uani 1 1 d . . . . .
C65 C 0.5629(5) 0.3025(4) 0.7078(4) 0.114(2) Uani 0.828(3) 1 d D U P C 1
H65 H 0.551963 0.301773 0.744287 0.137 Uiso 0.828(3) 1 calc R U P C 1
Cl1 Cl 0.48603(15) 0.32517(13) 0.67748(11) 0.1246(11) Uani 0.828(3) 1 d D U P C
1
Cl2 Cl 0.6351(2) 0.34409(19) 0.69865(18) 0.1740(17) Uani 0.828(3) 1 d D U P C 1
Cl3 Cl 0.5775(2) 0.23722(11) 0.68847(11) 0.1380(13) Uani 0.828(3) 1 d D U P C 1
C65' C 0.5639(13) 0.3145(13) 0.6764(9) 0.144(4) Uani 0.172(3) 1 d D U P C 2
H65' H 0.535902 0.283595 0.662082 0.173 Uiso 0.172(3) 1 calc R U P C 2
Cl1' Cl 0.5376(10) 0.3284(7) 0.7355(6) 0.147(4) Uani 0.172(3) 1 d D U P C 2
Cl2' Cl 0.6566(8) 0.3049(8) 0.6726(6) 0.151(4) Uani 0.172(3) 1 d D U P C 2
Cl3' Cl 0.5497(13) 0.3722(9) 0.6436(7) 0.196(6) Uani 0.172(3) 1 d D U P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C8' 1.761(6) . ?
S1 C8 1.804(4) . ?
S1 C1 1.857(4) . ?
C8 C9 1.3900 . ?
C8 C13 1.3900 . ?
C9 C10 1.3900 . ?
C9 H9 0.9500 . ?
C10 C11 1.3900 . ?
C10 H10 0.9500 . ?
C11 C12 1.3900 . ?
C11 H11 0.9500 . ?
C12 C13 1.3900 . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C8' C9' 1.3900 . ?
C8' C13' 1.3900 . ?
C9' C10' 1.3900 . ?
C9' H9' 0.9500 . ?
C10' C11' 1.3900 . ?
C10' H10' 0.9500 . ?
C11' C12' 1.3900 . ?
C11' H11' 0.9500 . ?
C12' C13' 1.3900 . ?
C12' H12' 0.9500 . ?
C13' H13' 0.9500 . ?
Si1 O1 1.614(3) . ?
Si1 C39 1.823(4) . ?
Si1 C40 1.838(4) . ?
Si1 N1 1.839(3) . ?
O1 C26 1.428(5) . ?
N1 C2 1.292(5) . ?
N1 C14 1.484(5) . ?
C1 C2 1.550(6) . ?
C1 C6 1.575(6) . ?
C1 C26 1.611(6) . ?
C2 C3 1.489(6) . ?
C3 C7 1.534(6) . ?
C3 C4 1.569(8) . ?
C3 H3 1.0000 . ?
C4 C5 1.533(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.537(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.533(7) . ?
C6 H6 1.0000 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C14 C19 1.403(6) . ?
C14 C15 1.403(6) . ?
C15 C16 1.389(6) . ?
C15 C20 1.523(6) . ?
C16 C17 1.380(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(6) . ?
C18 H18 0.9500 . ?
C19 C23 1.519(6) . ?
C20 C21 1.531(7) . ?
C20 C22 1.543(7) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.526(7) . ?
C23 C25 1.529(6) . ?
C23 H23 1.0000 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27' 1.524(7) . ?
C26 C33 1.542(6) . ?
C26 C27 1.559(9) . ?
C27 C32 1.401(13) . ?
C27 C28 1.422(15) . ?
C28 C29 1.401(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.315(15) . ?
C29 H29 0.9500 . ?
C30 C31 1.386(16) . ?
C30 H30 0.9500 . ?
C31 C32 1.392(13) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C27' C28' 1.3900 . ?
C27' C32' 1.3900 . ?
C28' C29' 1.3900 . ?
C28' H28' 0.9500 . ?
C29' C30' 1.3900 . ?
C29' H29' 0.9500 . ?
C30' C31' 1.3900 . ?
C30' H30' 0.9500 . ?
C31' C32' 1.3900 . ?
C31' H31' 0.9500 . ?
C32' H32' 0.9500 . ?
C33 C34 1.393(6) . ?
C33 C38 1.396(6) . ?
C34 C35 1.385(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.376(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.373(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(7) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.385(6) . ?
C41 C46 1.396(6) . ?
C41 B1 1.656(6) . ?
C42 F1 1.347(5) . ?
C42 C43 1.380(6) . ?
C43 F2 1.346(5) . ?
C43 C44 1.378(7) . ?
C44 F3 1.349(5) . ?
C44 C45 1.360(7) . ?
C45 F4 1.347(5) . ?
C45 C46 1.380(6) . ?
C46 F5 1.351(5) . ?
B1 C59 1.645(6) . ?
B1 C47 1.661(6) . ?
B1 C53 1.663(6) . ?
F6 C48 1.346(5) . ?
F7 C49 1.349(5) . ?
F8 C50 1.352(5) . ?
F9 C51 1.344(5) . ?
F10 C52 1.357(4) . ?
F11 C54 1.350(5) . ?
F12 C55 1.345(5) . ?
F13 C56 1.338(5) . ?
F14 C57 1.359(5) . ?
F15 C58 1.352(5) . ?
F16 C60 1.354(5) . ?
F17 C61 1.347(5) . ?
F18 C62 1.348(5) . ?
F19 C63 1.343(5) . ?
F20 C64 1.357(5) . ?
C47 C52 1.384(6) . ?
C47 C48 1.397(5) . ?
C48 C49 1.377(6) . ?
C49 C50 1.373(6) . ?
C50 C51 1.372(6) . ?
C51 C52 1.383(6) . ?
C53 C58 1.378(6) . ?
C53 C54 1.384(6) . ?
C54 C55 1.386(6) . ?
C55 C56 1.376(7) . ?
C56 C57 1.345(7) . ?
C57 C58 1.401(6) . ?
C59 C64 1.380(6) . ?
C59 C60 1.392(6) . ?
C60 C61 1.371(6) . ?
C61 C62 1.373(7) . ?
C62 C63 1.368(6) . ?
C63 C64 1.384(6) . ?
C65 Cl2 1.692(9) . ?
C65 Cl1 1.715(9) . ?
C65 Cl3 1.728(9) . ?
C65 H65 1.0000 . ?
C65' Cl1' 1.693(16) . ?
C65' Cl2' 1.706(16) . ?
C65' Cl3' 1.707(17) . ?
C65' H65' 1.0000 . ?

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
C8' S1 C1 107.1(4) . . ?
C8 S1 C1 112.9(3) . . ?
C9 C8 C13 120.0 . . ?
C9 C8 S1 114.2(4) . . ?
C13 C8 S1 125.6(4) . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 C11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 H13 120.0 . . ?
C8 C13 H13 120.0 . . ?
C9' C8' C13' 120.0 . . ?
C9' C8' S1 111.6(5) . . ?
C13' C8' S1 128.3(5) . . ?
C8' C9' C10' 120.0 . . ?
C8' C9' H9' 120.0 . . ?
C10' C9' H9' 120.0 . . ?
C9' C10' C11' 120.0 . . ?
C9' C10' H10' 120.0 . . ?
C11' C10' H10' 120.0 . . ?
C10' C11' C12' 120.0 . . ?
C10' C11' H11' 120.0 . . ?
C12' C11' H11' 120.0 . . ?
C13' C12' C11' 120.0 . . ?
C13' C12' H12' 120.0 . . ?
C11' C12' H12' 120.0 . . ?
C12' C13' C8' 120.0 . . ?
C12' C13' H13' 120.0 . . ?
C8' C13' H13' 120.0 . . ?
O1 Si1 C39 111.84(19) . . ?
O1 Si1 C40 112.38(19) . . ?
C39 Si1 C40 111.5(2) . . ?
O1 Si1 N1 99.79(14) . . ?
C39 Si1 N1 106.41(18) . . ?
C40 Si1 N1 114.28(17) . . ?
C26 O1 Si1 135.4(2) . . ?
C2 N1 C14 120.9(3) . . ?
C2 N1 Si1 120.0(3) . . ?
C14 N1 Si1 118.8(2) . . ?
C2 C1 C6 97.9(3) . . ?
C2 C1 C26 111.6(3) . . ?
C6 C1 C26 120.2(3) . . ?
C2 C1 S1 100.6(3) . . ?
C6 C1 S1 115.0(3) . . ?
C26 C1 S1 109.1(3) . . ?
N1 C2 C3 126.5(4) . . ?
N1 C2 C1 124.3(4) . . ?
C3 C2 C1 109.0(3) . . ?
C2 C3 C7 97.8(3) . . ?
C2 C3 C4 107.3(4) . . ?
C7 C3 C4 102.0(4) . . ?
C2 C3 H3 115.8 . . ?
C7 C3 H3 115.8 . . ?
C4 C3 H3 115.8 . . ?
C5 C4 C3 103.3(4) . . ?
C5 C4 H4A 111.1 . . ?
C3 C4 H4A 111.1 . . ?
C5 C4 H4B 111.1 . . ?
C3 C4 H4B 111.1 . . ?
H4A C4 H4B 109.1 . . ?
C4 C5 C6 103.4(4) . . ?
C4 C5 H5A 111.1 . . ?
C6 C5 H5A 111.1 . . ?
C4 C5 H5B 111.1 . . ?
C6 C5 H5B 111.1 . . ?
H5A C5 H5B 109.0 . . ?
C7 C6 C5 100.3(5) . . ?
C7 C6 C1 102.4(4) . . ?
C5 C6 C1 110.7(4) . . ?
C7 C6 H6 114.0 . . ?
C5 C6 H6 114.0 . . ?
C1 C6 H6 114.0 . . ?
C6 C7 C3 95.0(4) . . ?
C6 C7 H7A 112.7 . . ?
C3 C7 H7A 112.7 . . ?
C6 C7 H7B 112.7 . . ?
C3 C7 H7B 112.7 . . ?
H7A C7 H7B 110.2 . . ?
C19 C14 C15 123.4(4) . . ?
C19 C14 N1 117.2(3) . . ?
C15 C14 N1 119.4(3) . . ?
C16 C15 C14 116.4(4) . . ?
C16 C15 C20 118.3(4) . . ?
C14 C15 C20 125.3(4) . . ?
C17 C16 C15 121.9(4) . . ?
C17 C16 H16 119.1 . . ?
C15 C16 H16 119.1 . . ?
C18 C17 C16 119.9(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 121.7(4) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C14 116.7(4) . . ?
C18 C19 C23 119.1(4) . . ?
C14 C19 C23 124.1(4) . . ?
C15 C20 C21 112.9(4) . . ?
C15 C20 C22 110.4(4) . . ?
C21 C20 C22 109.4(4) . . ?
C15 C20 H20 108.0 . . ?
C21 C20 H20 108.0 . . ?
C22 C20 H20 108.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 C24 112.3(4) . . ?
C19 C23 C25 110.6(4) . . ?
C24 C23 C25 109.8(4) . . ?
C19 C23 H23 108.0 . . ?
C24 C23 H23 108.0 . . ?
C25 C23 H23 108.0 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C26 C27' 109.9(5) . . ?
O1 C26 C33 107.5(3) . . ?
C27' C26 C33 106.9(6) . . ?
O1 C26 C27 102.5(5) . . ?
C33 C26 C27 109.0(6) . . ?
O1 C26 C1 105.8(3) . . ?
C27' C26 C1 110.2(5) . . ?
C33 C26 C1 116.5(3) . . ?
C27 C26 C1 114.3(5) . . ?
C32 C27 C28 116.5(8) . . ?
C32 C27 C26 122.5(9) . . ?
C28 C27 C26 121.1(9) . . ?
C29 C28 C27 120.1(10) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C30 C29 C28 122.3(11) . . ?
C30 C29 H29 118.9 . . ?
C28 C29 H29 118.9 . . ?
C29 C30 C31 119.6(10) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C30 C31 C32 120.8(10) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C27 120.7(10) . . ?
C31 C32 H32 119.6 . . ?
C27 C32 H32 119.6 . . ?
C28' C27' C32' 120.0 . . ?
C28' C27' C26 116.3(6) . . ?
C32' C27' C26 123.4(6) . . ?
C27' C28' C29' 120.0 . . ?
C27' C28' H28' 120.0 . . ?
C29' C28' H28' 120.0 . . ?
C30' C29' C28' 120.0 . . ?
C30' C29' H29' 120.0 . . ?
C28' C29' H29' 120.0 . . ?
C31' C30' C29' 120.0 . . ?
C31' C30' H30' 120.0 . . ?
C29' C30' H30' 120.0 . . ?
C30' C31' C32' 120.0 . . ?
C30' C31' H31' 120.0 . . ?
C32' C31' H31' 120.0 . . ?
C31' C32' C27' 120.0 . . ?
C31' C32' H32' 120.0 . . ?
C27' C32' H32' 120.0 . . ?
C34 C33 C38 117.1(4) . . ?
C34 C33 C26 123.4(4) . . ?
C38 C33 C26 119.3(4) . . ?
C35 C34 C33 121.5(5) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C36 C35 C34 120.4(5) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C37 C36 C35 119.2(5) . . ?
C37 C36 H36 120.4 . . ?
C35 C36 H36 120.4 . . ?
C36 C37 C38 120.7(5) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C33 121.1(5) . . ?
C37 C38 H38 119.4 . . ?
C33 C38 H38 119.4 . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si1 C40 H40A 109.5 . . ?
Si1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42 C41 C46 113.6(4) . . ?
C42 C41 B1 119.5(4) . . ?
C46 C41 B1 126.6(4) . . ?
F1 C42 C43 116.3(4) . . ?
F1 C42 C41 119.6(4) . . ?
C43 C42 C41 124.1(4) . . ?
F2 C43 C44 120.0(4) . . ?
F2 C43 C42 120.6(4) . . ?
C44 C43 C42 119.4(4) . . ?
F3 C44 C45 120.7(5) . . ?
F3 C44 C43 120.2(5) . . ?
C45 C44 C43 119.2(4) . . ?
F4 C45 C44 120.2(4) . . ?
F4 C45 C46 119.8(4) . . ?
C44 C45 C46 120.0(4) . . ?
F5 C46 C45 114.9(4) . . ?
F5 C46 C41 121.4(3) . . ?
C45 C46 C41 123.7(4) . . ?
C59 B1 C41 114.1(3) . . ?
C59 B1 C47 102.9(3) . . ?
C41 B1 C47 112.9(3) . . ?
C59 B1 C53 113.9(3) . . ?
C41 B1 C53 100.1(3) . . ?
C47 B1 C53 113.4(3) . . ?
C52 C47 C48 113.3(4) . . ?
C52 C47 B1 127.3(3) . . ?
C48 C47 B1 119.3(3) . . ?
F6 C48 C49 116.2(3) . . ?
F6 C48 C47 119.3(3) . . ?
C49 C48 C47 124.5(4) . . ?
F7 C49 C50 120.1(4) . . ?
F7 C49 C48 120.7(4) . . ?
C50 C49 C48 119.2(4) . . ?
F8 C50 C51 119.7(4) . . ?
F8 C50 C49 121.0(4) . . ?
C51 C50 C49 119.3(4) . . ?
F9 C51 C50 119.7(4) . . ?
F9 C51 C52 120.7(4) . . ?
C50 C51 C52 119.7(4) . . ?
F10 C52 C51 114.9(4) . . ?
F10 C52 C47 121.0(3) . . ?
C51 C52 C47 124.0(4) . . ?
C58 C53 C54 113.4(4) . . ?
C58 C53 B1 127.3(4) . . ?
C54 C53 B1 118.7(3) . . ?
F11 C54 C53 119.8(3) . . ?
F11 C54 C55 115.1(4) . . ?
C53 C54 C55 125.1(4) . . ?
F12 C55 C56 120.5(4) . . ?
F12 C55 C54 120.9(4) . . ?
C56 C55 C54 118.6(4) . . ?
F13 C56 C57 121.3(5) . . ?
F13 C56 C55 119.7(5) . . ?
C57 C56 C55 119.0(4) . . ?
C56 C57 F14 119.9(4) . . ?
C56 C57 C58 120.9(4) . . ?
F14 C57 C58 119.1(5) . . ?
F15 C58 C53 121.3(4) . . ?
F15 C58 C57 115.7(4) . . ?
C53 C58 C57 123.0(4) . . ?
C64 C59 C60 113.3(4) . . ?
C64 C59 B1 127.6(4) . . ?
C60 C59 B1 118.9(4) . . ?
F16 C60 C61 116.2(4) . . ?
F16 C60 C59 119.2(4) . . ?
C61 C60 C59 124.5(4) . . ?
F17 C61 C60 120.8(4) . . ?
F17 C61 C62 119.7(4) . . ?
C60 C61 C62 119.5(4) . . ?
F18 C62 C63 120.3(4) . . ?
F18 C62 C61 121.0(4) . . ?
C63 C62 C61 118.7(4) . . ?
F19 C63 C62 119.5(4) . . ?
F19 C63 C64 120.5(4) . . ?
C62 C63 C64 120.0(4) . . ?
F20 C64 C59 121.3(4) . . ?
F20 C64 C63 114.7(4) . . ?
C59 C64 C63 123.9(4) . . ?
Cl2 C65 Cl1 111.3(6) . . ?
Cl2 C65 Cl3 114.5(6) . . ?
Cl1 C65 Cl3 107.1(5) . . ?
Cl2 C65 H65 107.9 . . ?
Cl1 C65 H65 107.9 . . ?
Cl3 C65 H65 107.9 . . ?
Cl1' C65' Cl2' 111.3(17) . . ?
Cl1' C65' Cl3' 105.5(17) . . ?
Cl2' C65' Cl3' 103.8(16) . . ?
Cl1' C65' H65' 111.9 . . ?
Cl2' C65' H65' 111.9 . . ?
Cl3' C65' H65' 111.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 S1 C8 C9 -165.5(4) . . . . ?
C1 S1 C8 C13 19.3(5) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
S1 C8 C9 C10 -175.4(5) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C11 C12 C13 C8 0.0 . . . . ?
C9 C8 C13 C12 0.0 . . . . ?
S1 C8 C13 C12 174.9(6) . . . . ?
C1 S1 C8' C9' -128.0(5) . . . . ?
C1 S1 C8' C13' 54.5(7) . . . . ?
C13' C8' C9' C10' 0.0 . . . . ?
S1 C8' C9' C10' -177.7(7) . . . . ?
C8' C9' C10' C11' 0.0 . . . . ?
C9' C10' C11' C12' 0.0 . . . . ?
C10' C11' C12' C13' 0.0 . . . . ?
C11' C12' C13' C8' 0.0 . . . . ?
C9' C8' C13' C12' 0.0 . . . . ?
S1 C8' C13' C12' 177.3(9) . . . . ?
C39 Si1 O1 C26 120.2(4) . . . . ?
C40 Si1 O1 C26 -113.5(4) . . . . ?
N1 Si1 O1 C26 8.0(4) . . . . ?
O1 Si1 N1 C2 -21.5(3) . . . . ?
C39 Si1 N1 C2 -137.8(3) . . . . ?
C40 Si1 N1 C2 98.7(3) . . . . ?
O1 Si1 N1 C14 152.1(3) . . . . ?
C39 Si1 N1 C14 35.7(3) . . . . ?
C40 Si1 N1 C14 -87.8(3) . . . . ?
C8' S1 C1 C2 -161.9(4) . . . . ?
C8 S1 C1 C2 -165.2(3) . . . . ?
C8' S1 C1 C6 -57.9(5) . . . . ?
C8 S1 C1 C6 -61.2(4) . . . . ?
C8' S1 C1 C26 80.5(4) . . . . ?
C8 S1 C1 C26 77.3(4) . . . . ?
C14 N1 C2 C3 -1.9(6) . . . . ?
Si1 N1 C2 C3 171.6(3) . . . . ?
C14 N1 C2 C1 -177.4(3) . . . . ?
Si1 N1 C2 C1 -3.9(5) . . . . ?
C6 C1 C2 N1 171.2(4) . . . . ?
C26 C1 C2 N1 44.3(5) . . . . ?
S1 C1 C2 N1 -71.4(4) . . . . ?
C6 C1 C2 C3 -5.0(4) . . . . ?
C26 C1 C2 C3 -131.9(4) . . . . ?
S1 C1 C2 C3 112.4(3) . . . . ?
N1 C2 C3 C7 -136.5(4) . . . . ?
C1 C2 C3 C7 39.6(5) . . . . ?
N1 C2 C3 C4 118.2(5) . . . . ?
C1 C2 C3 C4 -65.7(4) . . . . ?
C2 C3 C4 C5 74.0(5) . . . . ?
C7 C3 C4 C5 -28.2(5) . . . . ?
C3 C4 C5 C6 -7.9(6) . . . . ?
C4 C5 C6 C7 41.3(5) . . . . ?
C4 C5 C6 C1 -66.3(6) . . . . ?
C2 C1 C6 C7 -32.0(4) . . . . ?
C26 C1 C6 C7 88.8(4) . . . . ?
S1 C1 C6 C7 -137.7(3) . . . . ?
C2 C1 C6 C5 74.2(5) . . . . ?
C26 C1 C6 C5 -165.0(4) . . . . ?
S1 C1 C6 C5 -31.4(5) . . . . ?
C5 C6 C7 C3 -57.7(4) . . . . ?
C1 C6 C7 C3 56.4(4) . . . . ?
C2 C3 C7 C6 -57.2(4) . . . . ?
C4 C3 C7 C6 52.4(4) . . . . ?
C2 N1 C14 C19 -99.6(4) . . . . ?
Si1 N1 C14 C19 86.9(4) . . . . ?
C2 N1 C14 C15 83.6(5) . . . . ?
Si1 N1 C14 C15 -89.9(4) . . . . ?
C19 C14 C15 C16 -2.5(6) . . . . ?
N1 C14 C15 C16 174.1(4) . . . . ?
C19 C14 C15 C20 176.5(4) . . . . ?
N1 C14 C15 C20 -6.9(6) . . . . ?
C14 C15 C16 C17 2.0(7) . . . . ?
C20 C15 C16 C17 -177.1(4) . . . . ?
C15 C16 C17 C18 -0.8(8) . . . . ?
C16 C17 C18 C19 -0.1(8) . . . . ?
C17 C18 C19 C14 -0.4(7) . . . . ?
C17 C18 C19 C23 176.9(5) . . . . ?
C15 C14 C19 C18 1.8(6) . . . . ?
N1 C14 C19 C18 -174.9(4) . . . . ?
C15 C14 C19 C23 -175.4(4) . . . . ?
N1 C14 C19 C23 7.9(6) . . . . ?
C16 C15 C20 C21 -51.6(6) . . . . ?
C14 C15 C20 C21 129.5(5) . . . . ?
C16 C15 C20 C22 71.2(6) . . . . ?
C14 C15 C20 C22 -107.8(5) . . . . ?
C18 C19 C23 C24 59.7(5) . . . . ?
C14 C19 C23 C24 -123.2(5) . . . . ?
C18 C19 C23 C25 -63.4(6) . . . . ?
C14 C19 C23 C25 113.7(5) . . . . ?
Si1 O1 C26 C27' 145.3(6) . . . . ?
Si1 O1 C26 C33 -98.7(4) . . . . ?
Si1 O1 C26 C27 146.4(6) . . . . ?
Si1 O1 C26 C1 26.3(5) . . . . ?
C2 C1 C26 O1 -50.9(4) . . . . ?
C6 C1 C26 O1 -164.7(4) . . . . ?
S1 C1 C26 O1 59.4(3) . . . . ?
C2 C1 C26 C27' -169.7(6) . . . . ?
C6 C1 C26 C27' 76.6(7) . . . . ?
S1 C1 C26 C27' -59.3(6) . . . . ?
C2 C1 C26 C33 68.4(4) . . . . ?
C6 C1 C26 C33 -45.3(5) . . . . ?
S1 C1 C26 C33 178.7(3) . . . . ?
C2 C1 C26 C27 -163.0(6) . . . . ?
C6 C1 C26 C27 83.3(7) . . . . ?
S1 C1 C26 C27 -52.6(6) . . . . ?
O1 C26 C27 C32 161.6(10) . . . . ?
C33 C26 C27 C32 47.9(12) . . . . ?
C1 C26 C27 C32 -84.4(12) . . . . ?
O1 C26 C27 C28 -18.9(12) . . . . ?
C33 C26 C27 C28 -132.7(11) . . . . ?
C1 C26 C27 C28 95.0(12) . . . . ?
C32 C27 C28 C29 -0.9(17) . . . . ?
C26 C27 C28 C29 179.6(9) . . . . ?
C27 C28 C29 C30 0.7(18) . . . . ?
C28 C29 C30 C31 1(2) . . . . ?
C29 C30 C31 C32 -2.1(19) . . . . ?
C30 C31 C32 C27 1.9(18) . . . . ?
C28 C27 C32 C31 -0.4(17) . . . . ?
C26 C27 C32 C31 179.0(9) . . . . ?
O1 C26 C27' C28' 11.2(9) . . . . ?
C33 C26 C27' C28' -105.2(7) . . . . ?
C1 C26 C27' C28' 127.4(7) . . . . ?
O1 C26 C27' C32' -174.9(6) . . . . ?
C33 C26 C27' C32' 68.8(8) . . . . ?
C1 C26 C27' C32' -58.7(8) . . . . ?
C32' C27' C28' C29' 0.0 . . . . ?
C26 C27' C28' C29' 174.2(10) . . . . ?
C27' C28' C29' C30' 0.0 . . . . ?
C28' C29' C30' C31' 0.0 . . . . ?
C29' C30' C31' C32' 0.0 . . . . ?
C30' C31' C32' C27' 0.0 . . . . ?
C28' C27' C32' C31' 0.0 . . . . ?
C26 C27' C32' C31' -173.7(10) . . . . ?
O1 C26 C33 C34 175.2(4) . . . . ?
C27' C26 C33 C34 -66.8(6) . . . . ?
C27 C26 C33 C34 -74.3(7) . . . . ?
C1 C26 C33 C34 56.8(5) . . . . ?
O1 C26 C33 C38 -10.1(5) . . . . ?
C27' C26 C33 C38 107.8(6) . . . . ?
C27 C26 C33 C38 100.4(6) . . . . ?
C1 C26 C33 C38 -128.5(4) . . . . ?
C38 C33 C34 C35 2.4(6) . . . . ?
C26 C33 C34 C35 177.2(4) . . . . ?
C33 C34 C35 C36 -0.8(7) . . . . ?
C34 C35 C36 C37 -1.4(8) . . . . ?
C35 C36 C37 C38 1.9(8) . . . . ?
C36 C37 C38 C33 -0.2(8) . . . . ?
C34 C33 C38 C37 -2.0(7) . . . . ?
C26 C33 C38 C37 -177.0(4) . . . . ?
C46 C41 C42 F1 -176.9(3) . . . . ?
B1 C41 C42 F1 -3.2(6) . . . . ?
C46 C41 C42 C43 4.0(6) . . . . ?
B1 C41 C42 C43 177.7(4) . . . . ?
F1 C42 C43 F2 -1.3(6) . . . . ?
C41 C42 C43 F2 177.8(4) . . . . ?
F1 C42 C43 C44 177.5(4) . . . . ?
C41 C42 C43 C44 -3.4(7) . . . . ?
F2 C43 C44 F3 -0.7(7) . . . . ?
C42 C43 C44 F3 -179.5(4) . . . . ?
F2 C43 C44 C45 179.6(4) . . . . ?
C42 C43 C44 C45 0.7(7) . . . . ?
F3 C44 C45 F4 1.8(7) . . . . ?
C43 C44 C45 F4 -178.4(4) . . . . ?
F3 C44 C45 C46 -178.9(4) . . . . ?
C43 C44 C45 C46 0.8(7) . . . . ?
F4 C45 C46 F5 -1.4(5) . . . . ?
C44 C45 C46 F5 179.4(4) . . . . ?
F4 C45 C46 C41 179.3(4) . . . . ?
C44 C45 C46 C41 0.1(6) . . . . ?
C42 C41 C46 F5 178.4(3) . . . . ?
B1 C41 C46 F5 5.3(6) . . . . ?
C42 C41 C46 C45 -2.4(6) . . . . ?
B1 C41 C46 C45 -175.5(4) . . . . ?
C42 C41 B1 C59 51.6(5) . . . . ?
C46 C41 B1 C59 -135.7(4) . . . . ?
C42 C41 B1 C47 168.6(3) . . . . ?
C46 C41 B1 C47 -18.7(5) . . . . ?
C42 C41 B1 C53 -70.5(4) . . . . ?
C46 C41 B1 C53 102.2(4) . . . . ?
C59 B1 C47 C52 -105.1(4) . . . . ?
C41 B1 C47 C52 131.4(4) . . . . ?
C53 B1 C47 C52 18.5(5) . . . . ?
C59 B1 C47 C48 71.0(4) . . . . ?
C41 B1 C47 C48 -52.5(5) . . . . ?
C53 B1 C47 C48 -165.4(3) . . . . ?
C52 C47 C48 F6 178.6(3) . . . . ?
B1 C47 C48 F6 1.9(5) . . . . ?
C52 C47 C48 C49 -2.2(6) . . . . ?
B1 C47 C48 C49 -178.9(4) . . . . ?
F6 C48 C49 F7 1.1(6) . . . . ?
C47 C48 C49 F7 -178.1(4) . . . . ?
F6 C48 C49 C50 -179.8(4) . . . . ?
C47 C48 C49 C50 1.0(6) . . . . ?
F7 C49 C50 F8 -0.8(6) . . . . ?
C48 C49 C50 F8 -179.9(4) . . . . ?
F7 C49 C50 C51 180.0(4) . . . . ?
C48 C49 C50 C51 0.9(6) . . . . ?
F8 C50 C51 F9 0.2(6) . . . . ?
C49 C50 C51 F9 179.3(4) . . . . ?
F8 C50 C51 C52 179.4(4) . . . . ?
C49 C50 C51 C52 -1.4(6) . . . . ?
F9 C51 C52 F10 -0.6(5) . . . . ?
C50 C51 C52 F10 -179.8(4) . . . . ?
F9 C51 C52 C47 179.3(4) . . . . ?
C50 C51 C52 C47 0.1(6) . . . . ?
C48 C47 C52 F10 -178.4(3) . . . . ?
B1 C47 C52 F10 -2.1(6) . . . . ?
C48 C47 C52 C51 1.7(6) . . . . ?
B1 C47 C52 C51 178.0(4) . . . . ?
C59 B1 C53 C58 -18.3(6) . . . . ?
C41 B1 C53 C58 103.9(4) . . . . ?
C47 B1 C53 C58 -135.6(4) . . . . ?
C59 B1 C53 C54 171.4(3) . . . . ?
C41 B1 C53 C54 -66.4(4) . . . . ?
C47 B1 C53 C54 54.1(5) . . . . ?
C58 C53 C54 F11 -178.3(3) . . . . ?
B1 C53 C54 F11 -6.7(5) . . . . ?
C58 C53 C54 C55 1.1(6) . . . . ?
B1 C53 C54 C55 172.7(4) . . . . ?
F11 C54 C55 F12 -0.3(6) . . . . ?
C53 C54 C55 F12 -179.7(4) . . . . ?
F11 C54 C55 C56 180.0(4) . . . . ?
C53 C54 C55 C56 0.5(6) . . . . ?
F12 C55 C56 F13 -1.9(6) . . . . ?
C54 C55 C56 F13 177.9(4) . . . . ?
F12 C55 C56 C57 178.8(4) . . . . ?
C54 C55 C56 C57 -1.5(7) . . . . ?
F13 C56 C57 F14 2.2(7) . . . . ?
C55 C56 C57 F14 -178.4(4) . . . . ?
F13 C56 C57 C58 -178.6(4) . . . . ?
C55 C56 C57 C58 0.8(7) . . . . ?
C54 C53 C58 F15 178.0(4) . . . . ?
B1 C53 C58 F15 7.3(6) . . . . ?
C54 C53 C58 C57 -1.9(6) . . . . ?
B1 C53 C58 C57 -172.6(4) . . . . ?
C56 C57 C58 F15 -178.9(4) . . . . ?
F14 C57 C58 F15 0.3(6) . . . . ?
C56 C57 C58 C53 1.0(7) . . . . ?
F14 C57 C58 C53 -179.8(4) . . . . ?
C41 B1 C59 C64 15.5(5) . . . . ?
C47 B1 C59 C64 -107.1(4) . . . . ?
C53 B1 C59 C64 129.6(4) . . . . ?
C41 B1 C59 C60 -170.7(3) . . . . ?
C47 B1 C59 C60 66.7(4) . . . . ?
C53 B1 C59 C60 -56.6(5) . . . . ?
C64 C59 C60 F16 177.9(3) . . . . ?
B1 C59 C60 F16 3.2(5) . . . . ?
C64 C59 C60 C61 -2.0(6) . . . . ?
B1 C59 C60 C61 -176.7(4) . . . . ?
F16 C60 C61 F17 0.9(6) . . . . ?
C59 C60 C61 F17 -179.2(4) . . . . ?
F16 C60 C61 C62 179.8(4) . . . . ?
C59 C60 C61 C62 -0.3(6) . . . . ?
F17 C61 C62 F18 0.0(6) . . . . ?
C60 C61 C62 F18 -179.0(4) . . . . ?
F17 C61 C62 C63 -179.5(4) . . . . ?
C60 C61 C62 C63 1.5(6) . . . . ?
F18 C62 C63 F19 -0.6(6) . . . . ?
C61 C62 C63 F19 178.9(4) . . . . ?
F18 C62 C63 C64 -180.0(4) . . . . ?
C61 C62 C63 C64 -0.5(6) . . . . ?
C60 C59 C64 F20 -176.3(3) . . . . ?
B1 C59 C64 F20 -2.2(6) . . . . ?
C60 C59 C64 C63 3.1(6) . . . . ?
B1 C59 C64 C63 177.2(4) . . . . ?
F19 C63 C64 F20 -1.9(5) . . . . ?
C62 C63 C64 F20 177.5(4) . . . . ?
F19 C63 C64 C59 178.6(4) . . . . ?
C62 C63 C64 C59 -2.1(6) . . . . ?

_refine_diff_density_max         1.119
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.068


# start Validation Reply Form
_vrf_PLAT910_2e                  
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: Theta min = 2.50 deg. The theta value of missing reflections is below
2.49 deg. These reflections are therefore excluded.
;
# end Validation Reply Form
