# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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. 
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data_compound_7[OTf]2
_database_code_depnum_ccdc_archive 'CCDC 1866468'
_audit_update_record             
;
2018-09-07 deposited with the CCDC.
2018-11-09 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            'C39.20 H44.80 F4.80 N4.80 O4.80 S1.60 Si0.80'
_chemical_formula_weight         824.96

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.86820(10)
_cell_length_b                   24.1210(2)
_cell_length_c                   17.0410(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.4150(10)
_cell_angle_gamma                90
_cell_volume                     5245.19(9)
_cell_formula_units_Z            5
_cell_measurement_temperature    149.97(11)
_cell_measurement_reflns_used    10554
_cell_measurement_theta_min      3.6340
_cell_measurement_theta_max      73.4800

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             2160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.102
_exptl_absorpt_coefficient_mu    1.769
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59107
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.725
_oxdiff_exptl_absorpt_empirical_full_max 1.728
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      149.97(11)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5435
_diffrn_reflns_number            20333
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.193
_diffrn_reflns_theta_max         69.997
_diffrn_reflns_theta_full        69.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9914
_reflns_number_gt                8595
_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       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0470P)²+2.3552P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9914
_refine_ls_number_parameters     674
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.1009
_refine_ls_wR_factor_gt          0.0946
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.013
_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 0.42620(3) 0.40148(2) 0.54246(2) 0.02625(10) Uani 1 1 d . . . . .
Si1 Si 0.73220(3) 0.38626(2) 0.73110(2) 0.01904(9) Uani 1 1 d . . . . .
S2 S 0.68800(4) 0.39385(2) 0.23617(3) 0.03121(17) Uani 0.901(2) 1 d . . P A 1
O1 O 0.48364(9) 0.36947(5) 0.60484(7) 0.0340(3) Uani 1 1 d . . . . .
N1 N 0.68828(9) 0.43343(5) 0.57808(7) 0.0211(3) Uani 1 1 d . . . . .
F2 F 0.25701(10) 0.39473(6) 0.61123(8) 0.0622(4) Uani 1 1 d . . . . .
N3 N 0.61207(9) 0.48186(5) 0.68031(7) 0.0204(2) Uani 1 1 d . . . . .
O2 O 0.42336(10) 0.45997(5) 0.55741(8) 0.0410(3) Uani 1 1 d . . . . .
N4 N 0.57168(10) 0.45568(5) 0.79316(7) 0.0222(3) Uani 1 1 d . . . . .
F3 F 0.22836(9) 0.40504(7) 0.48551(8) 0.0667(4) Uani 1 1 d . . . . .
N2 N 0.74004(10) 0.34978(5) 0.56274(7) 0.0240(3) Uani 1 1 d . . . . .
O3 O 0.44486(11) 0.38806(7) 0.46337(8) 0.0492(4) Uani 1 1 d . . . . .
F1 F 0.27833(12) 0.32670(6) 0.53584(10) 0.0766(5) Uani 1 1 d . . . . .
C17 C 0.63265(11) 0.44330(6) 0.73719(8) 0.0192(3) Uani 1 1 d . . . . .
O4 O 0.6919(3) 0.40373(14) 0.31889(17) 0.0631(10) Uani 0.901(2) 1 d . . P A 1
C1 C 0.72102(11) 0.38710(6) 0.61864(9) 0.0205(3) Uani 1 1 d . . . . .
O6 O 0.5919(2) 0.36974(15) 0.19970(18) 0.0723(10) Uani 0.901(2) 1 d . . P A 1
C38 C 0.69678(12) 0.32028(6) 0.77584(9) 0.0250(3) Uani 1 1 d . . . . .
C2 C 0.68783(12) 0.42581(7) 0.49809(9) 0.0262(3) Uani 1 1 d . . . . .
H2 H 0.668510 0.452259 0.457524 0.031 Uiso 1 1 calc R U . . .
C16 C 0.66636(12) 0.48755(6) 0.61094(9) 0.0233(3) Uani 1 1 d . . . . .
H16A H 0.733046 0.507699 0.625668 0.028 Uiso 1 1 calc R U . . .
H16B H 0.622682 0.509612 0.570212 0.028 Uiso 1 1 calc R U . . .
C20 C 0.56677(12) 0.42405(6) 0.86517(9) 0.0233(3) Uani 1 1 d . . . . .
O5 O 0.72654(16) 0.43783(7) 0.19244(10) 0.0585(5) Uani 0.901(2) 1 d . . P A 1
C4 C 0.77376(13) 0.29236(7) 0.57491(9) 0.0270(3) Uani 1 1 d . . . . .
C25 C 0.63895(13) 0.43647(7) 0.93141(9) 0.0274(3) Uani 1 1 d . . . . .
C19 C 0.51336(13) 0.50245(7) 0.77097(10) 0.0276(3) Uani 1 1 d . . . . .
H19 H 0.464778 0.519996 0.800403 0.033 Uiso 1 1 calc R U . . .
C33 C 0.87820(13) 0.47178(7) 0.77530(9) 0.0281(3) Uani 1 1 d . . . . .
H33 H 0.823233 0.495945 0.754328 0.034 Uiso 1 1 calc R U . . .
C18 C 0.53784(12) 0.51866(6) 0.70009(10) 0.0263(3) Uani 1 1 d . . . . .
H18 H 0.509530 0.549407 0.669690 0.032 Uiso 1 1 calc R U . . .
C21 C 0.48792(13) 0.38394(7) 0.86445(9) 0.0271(3) Uani 1 1 d . . . . .
C9 C 0.87925(13) 0.28230(7) 0.60366(9) 0.0301(4) Uani 1 1 d . . . . .
C32 C 0.86040(12) 0.41459(7) 0.77534(9) 0.0237(3) Uani 1 1 d . . . . .
C3 C 0.72012(13) 0.37352(7) 0.48863(9) 0.0287(3) Uani 1 1 d . . . . .
H3 H 0.727836 0.356061 0.439745 0.034 Uiso 1 1 calc R U . . .
C29 C 0.40359(13) 0.37607(7) 0.79436(10) 0.0298(3) Uani 1 1 d . . . . .
H29 H 0.432305 0.388522 0.745480 0.036 Uiso 1 1 calc R U . . .
C39 C 0.73174(14) 0.31040(7) 0.85579(10) 0.0339(4) Uani 1 1 d . . . . .
H39 H 0.775495 0.336798 0.885321 0.041 Uiso 1 1 calc R U . . .
C24 C 0.63273(14) 0.40492(8) 0.99915(10) 0.0359(4) Uani 1 1 d . . . . .
H24 H 0.680389 0.411807 1.045503 0.043 Uiso 1 1 calc R U . . .
C43 C 0.63250(13) 0.28105(7) 0.73359(11) 0.0324(4) Uani 1 1 d . . . . .
H43 H 0.606538 0.287639 0.679647 0.039 Uiso 1 1 calc R U . . .
C37 C 0.94233(13) 0.38045(7) 0.80795(10) 0.0326(4) Uani 1 1 d . . . . .
H37 H 0.931986 0.341494 0.809644 0.039 Uiso 1 1 calc R U . . .
C22 C 0.48662(14) 0.35361(8) 0.93381(10) 0.0360(4) Uani 1 1 d . . . . .
H22 H 0.435547 0.325386 0.935822 0.043 Uiso 1 1 calc R U . . .
C26 C 0.71619(14) 0.48414(8) 0.93402(10) 0.0347(4) Uani 1 1 d . . . . .
H26 H 0.721828 0.495838 0.878433 0.042 Uiso 1 1 calc R U . . .
C34 C 0.97491(14) 0.49387(8) 0.80540(10) 0.0349(4) Uani 1 1 d . . . . .
H34 H 0.985646 0.532826 0.804750 0.042 Uiso 1 1 calc R U . . .
C23 C 0.55836(15) 0.36386(9) 0.99980(10) 0.0401(4) Uani 1 1 d . . . . .
H23 H 0.556380 0.342303 1.046242 0.048 Uiso 1 1 calc R U . . .
C10 C 0.96109(14) 0.32798(8) 0.61260(11) 0.0372(4) Uani 1 1 d . . . . .
H10 H 0.929213 0.361611 0.634157 0.045 Uiso 1 1 calc R U . . .
C5 C 0.70120(14) 0.25032(7) 0.55215(11) 0.0349(4) Uani 1 1 d . . . . .
C8 C 0.90863(15) 0.22707(8) 0.61622(11) 0.0377(4) Uani 1 1 d . . . . .
H8 H 0.978535 0.218512 0.637905 0.045 Uiso 1 1 calc R U . . .
C44 C 0.29080(14) 0.38068(8) 0.54348(11) 0.0395(4) Uani 1 1 d . . . . .
C42 C 0.60618(16) 0.23235(8) 0.76996(14) 0.0452(5) Uani 1 1 d . . . . .
H42 H 0.564065 0.205276 0.740461 0.054 Uiso 1 1 calc R U . . .
C36 C 1.03881(15) 0.40275(8) 0.83795(12) 0.0425(4) Uani 1 1 d . . . . .
H36 H 1.093848 0.378932 0.859832 0.051 Uiso 1 1 calc R U . . .
F6 F 0.7843(3) 0.32231(11) 0.1584(2) 0.134(3) Uani 0.901(2) 1 d . . P A 1
C35 C 1.05538(14) 0.45926(9) 0.83623(12) 0.0412(4) Uani 1 1 d . . . . .
H35 H 1.121837 0.474242 0.856175 0.049 Uiso 1 1 calc R U . . .
C40 C 0.70304(17) 0.26242(8) 0.89228(12) 0.0456(5) Uani 1 1 d . . . . .
H40 H 0.725775 0.256411 0.946896 0.055 Uiso 1 1 calc R U . . .
C31 C 0.36733(16) 0.31624(8) 0.78250(13) 0.0434(4) Uani 1 1 d . . . . .
H31A H 0.428345 0.292110 0.781139 0.065 Uiso 1 1 calc R U . . .
H31B H 0.320818 0.313002 0.732429 0.065 Uiso 1 1 calc R U . . .
H31C H 0.329473 0.305074 0.826285 0.065 Uiso 1 1 calc R U . . .
C6 C 0.73640(16) 0.19589(8) 0.56509(12) 0.0425(4) Uani 1 1 d . . . . .
H6 H 0.689535 0.166013 0.551168 0.051 Uiso 1 1 calc R U . . .
C30 C 0.30917(14) 0.41263(9) 0.80546(12) 0.0416(4) Uani 1 1 d . . . . .
H30A H 0.282224 0.402312 0.854674 0.062 Uiso 1 1 calc R U . . .
H30B H 0.254155 0.407326 0.760685 0.062 Uiso 1 1 calc R U . . .
H30C H 0.330765 0.451613 0.808136 0.062 Uiso 1 1 calc R U . . .
C7 C 0.83806(17) 0.18475(8) 0.59774(12) 0.0440(5) Uani 1 1 d . . . . .
H7 H 0.859533 0.147432 0.607557 0.053 Uiso 1 1 calc R U . . .
N6 N 0.91596(16) 0.47906(11) 0.58323(12) 0.0685(6) Uani 1 1 d . . . . .
C41 C 0.64131(17) 0.22331(8) 0.84910(14) 0.0503(5) Uani 1 1 d . . . . .
H41 H 0.622932 0.190088 0.873889 0.060 Uiso 1 1 calc R U . . .
C46 C 0.99739(17) 0.49578(10) 0.60107(12) 0.0476(5) Uani 1 1 d . . . . .
C27 C 0.82568(15) 0.46817(9) 0.97362(12) 0.0459(5) Uani 1 1 d . . . . .
H27A H 0.822345 0.458359 1.029043 0.069 Uiso 1 1 calc R U . . .
H27B H 0.873444 0.499587 0.971178 0.069 Uiso 1 1 calc R U . . .
H27C H 0.851336 0.436342 0.945981 0.069 Uiso 1 1 calc R U . . .
C13 C 0.59091(16) 0.26067(8) 0.51070(13) 0.0487(5) Uani 1 1 d . . . . .
H13 H 0.573233 0.300472 0.518667 0.058 Uiso 1 1 calc R U . . .
C49 C 0.37705(18) 0.33085(9) 0.29793(13) 0.0526(5) Uani 1 1 d . . . . .
H49A H 0.440718 0.339217 0.274238 0.079 Uiso 1 1 calc R U . . .
H49B H 0.349681 0.294635 0.279147 0.079 Uiso 1 1 calc R U . . .
H49C H 0.393552 0.330081 0.355691 0.079 Uiso 1 1 calc R U . . .
C12 C 1.06007(15) 0.31275(10) 0.66848(13) 0.0496(5) Uani 1 1 d . . . . .
H12A H 1.040120 0.297116 0.717472 0.074 Uiso 1 1 calc R U . . .
H12B H 1.102640 0.346068 0.680827 0.074 Uiso 1 1 calc R U . . .
H12C H 1.100713 0.285335 0.642863 0.074 Uiso 1 1 calc R U . . .
C11 C 0.99090(17) 0.34237(11) 0.53056(13) 0.0536(6) Uani 1 1 d . . . . .
H11A H 1.022615 0.309903 0.508530 0.080 Uiso 1 1 calc R U . . .
H11B H 1.041190 0.373077 0.535433 0.080 Uiso 1 1 calc R U . . .
H11C H 0.927911 0.353309 0.495393 0.080 Uiso 1 1 calc R U . . .
N5 N 0.2389(2) 0.40625(9) 0.25846(19) 0.0856(8) Uani 1 1 d . . . . .
C48 C 0.29941(19) 0.37292(9) 0.27545(15) 0.0555(6) Uani 1 1 d . . . . .
C28 C 0.6733(2) 0.53305(9) 0.97728(14) 0.0562(6) Uani 1 1 d . . . . .
H28A H 0.605036 0.544128 0.949430 0.084 Uiso 1 1 calc R U . . .
H28B H 0.722143 0.564297 0.978577 0.084 Uiso 1 1 calc R U . . .
H28C H 0.665218 0.522010 1.031506 0.084 Uiso 1 1 calc R U . . .
C47 C 1.1033(2) 0.51588(13) 0.62405(16) 0.0723(8) Uani 1 1 d . . . . .
H47A H 1.127157 0.504781 0.678731 0.108 Uiso 1 1 calc R U . . .
H47B H 1.104166 0.556407 0.620074 0.108 Uiso 1 1 calc R U . . .
H47C H 1.150015 0.500032 0.588865 0.108 Uiso 1 1 calc R U . . .
C14 C 0.50725(19) 0.22521(11) 0.54160(18) 0.0703(8) Uani 1 1 d . . . . .
H14A H 0.521139 0.185996 0.532125 0.105 Uiso 1 1 calc R U . . .
H14B H 0.438223 0.235271 0.514073 0.105 Uiso 1 1 calc R U . . .
H14C H 0.508495 0.231538 0.598525 0.105 Uiso 1 1 calc R U . . .
C15 C 0.5905(2) 0.25088(11) 0.42108(15) 0.0732(8) Uani 1 1 d . . . . .
H15A H 0.639427 0.276638 0.400674 0.110 Uiso 1 1 calc R U . . .
H15B H 0.519723 0.257120 0.393614 0.110 Uiso 1 1 calc R U . . .
H15C H 0.611965 0.212671 0.412077 0.110 Uiso 1 1 calc R U . . .
F5 F 0.8750(2) 0.3542(2) 0.2610(3) 0.177(3) Uani 0.901(2) 1 d . . P A 1
F4 F 0.7530(3) 0.29572(11) 0.2711(2) 0.1881(18) Uani 0.901(2) 1 d . . P A 1
C45 C 0.7802(3) 0.33965(18) 0.2304(3) 0.0892(12) Uani 0.901(2) 1 d . . P A 1
S2A S 0.6735(4) 0.3677(3) 0.2592(4) 0.0458(16) Uiso 0.099(2) 1 d D . P A 2
F4A F 0.8743(14) 0.3527(12) 0.2722(15) 0.16(3) Uiso 0.099(2) 1 d D . P A 2
O5A O 0.5969(10) 0.3812(6) 0.1933(7) 0.012(3) Uiso 0.099(2) 1 d D . P A 2
F5A F 0.8159(12) 0.4100(7) 0.1818(11) 0.091(6) Uiso 0.099(2) 1 d D . P A 2
O4A O 0.6896(16) 0.4124(6) 0.3165(11) 0.018(4) Uiso 0.099(2) 1 d D . P A 2
O6A O 0.6628(14) 0.3150(5) 0.2946(10) 0.088(6) Uiso 0.099(2) 1 d D . P A 2
C45A C 0.7917(11) 0.3636(8) 0.2186(12) 0.096(15) Uiso 0.099(2) 1 d D . P A 2
F6A F 0.790(2) 0.3234(8) 0.1642(17) 0.18(3) Uiso 0.099(2) 1 d D . P A 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 O2 1.4348(13) . ?
S1 O3 1.4361(13) . ?
S1 O1 1.4388(12) . ?
S1 C44 1.8153(19) . ?
Si1 C38 1.8471(15) . ?
Si1 C32 1.8535(16) . ?
Si1 C17 1.8919(15) . ?
Si1 C1 1.9033(15) . ?
S2 O5 1.4220(17) . ?
S2 O4 1.424(3) . ?
S2 O6 1.434(3) . ?
S2 C45 1.777(3) . ?
N1 C1 1.3525(19) . ?
N1 C2 1.3747(19) . ?
N1 C16 1.4621(19) . ?
F2 C44 1.329(2) . ?
N3 C17 1.3448(18) . ?
N3 C18 1.3773(19) . ?
N3 C16 1.4551(19) . ?
N4 C17 1.3445(19) . ?
N4 C19 1.380(2) . ?
N4 C20 1.4531(19) . ?
F3 C44 1.327(2) . ?
N2 C1 1.3558(19) . ?
N2 C3 1.380(2) . ?
N2 C4 1.458(2) . ?
F1 C44 1.316(2) . ?
C38 C43 1.394(2) . ?
C38 C39 1.399(2) . ?
C2 C3 1.344(2) . ?
C2 H2 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C20 C25 1.399(2) . ?
C20 C21 1.401(2) . ?
C4 C5 1.399(2) . ?
C4 C9 1.404(2) . ?
C25 C24 1.394(2) . ?
C25 C26 1.517(2) . ?
C19 C18 1.345(2) . ?
C19 H19 0.9500 . ?
C33 C34 1.390(2) . ?
C33 C32 1.398(2) . ?
C33 H33 0.9500 . ?
C18 H18 0.9500 . ?
C21 C22 1.392(2) . ?
C21 C29 1.519(2) . ?
C9 C8 1.394(2) . ?
C9 C10 1.518(3) . ?
C32 C37 1.395(2) . ?
C3 H3 0.9500 . ?
C29 C31 1.522(2) . ?
C29 C30 1.533(2) . ?
C29 H29 1.0000 . ?
C39 C40 1.386(3) . ?
C39 H39 0.9500 . ?
C24 C23 1.378(3) . ?
C24 H24 0.9500 . ?
C43 C42 1.390(3) . ?
C43 H43 0.9500 . ?
C37 C36 1.389(3) . ?
C37 H37 0.9500 . ?
C22 C23 1.382(3) . ?
C22 H22 0.9500 . ?
C26 C27 1.531(3) . ?
C26 C28 1.531(3) . ?
C26 H26 1.0000 . ?
C34 C35 1.380(3) . ?
C34 H34 0.9500 . ?
C23 H23 0.9500 . ?
C10 C12 1.533(3) . ?
C10 C11 1.536(3) . ?
C10 H10 1.0000 . ?
C5 C6 1.397(3) . ?
C5 C13 1.522(3) . ?
C8 C7 1.376(3) . ?
C8 H8 0.9500 . ?
C42 C41 1.383(3) . ?
C42 H42 0.9500 . ?
C36 C35 1.380(3) . ?
C36 H36 0.9500 . ?
F6 C45 1.304(5) . ?
C35 H35 0.9500 . ?
C40 C41 1.383(3) . ?
C40 H40 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C6 C7 1.380(3) . ?
C6 H6 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C7 H7 0.9500 . ?
N6 C46 1.127(3) . ?
C41 H41 0.9500 . ?
C46 C47 1.452(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C13 C14 1.521(4) . ?
C13 C15 1.545(3) . ?
C13 H13 1.0000 . ?
C49 C48 1.441(3) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N5 C48 1.131(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
F5 C45 1.311(6) . ?
F4 C45 1.337(6) . ?
S2A O6A 1.420(8) . ?
S2A O5A 1.432(8) . ?
S2A O4A 1.453(9) . ?
S2A C45A 1.754(9) . ?
F4A C45A 1.335(10) . ?
F5A C45A 1.339(9) . ?
C45A F6A 1.339(10) . ?

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
O2 S1 O3 113.54(9) . . ?
O2 S1 O1 114.76(7) . . ?
O3 S1 O1 116.12(8) . . ?
O2 S1 C44 102.92(9) . . ?
O3 S1 C44 102.92(9) . . ?
O1 S1 C44 104.28(8) . . ?
C38 Si1 C32 113.82(7) . . ?
C38 Si1 C17 113.52(7) . . ?
C32 Si1 C17 106.44(7) . . ?
C38 Si1 C1 115.73(7) . . ?
C32 Si1 C1 110.69(6) . . ?
C17 Si1 C1 94.80(6) . . ?
O5 S2 O4 115.07(17) . . ?
O5 S2 O6 114.54(16) . . ?
O4 S2 O6 114.5(2) . . ?
O5 S2 C45 103.86(18) . . ?
O4 S2 C45 103.8(2) . . ?
O6 S2 C45 102.9(2) . . ?
C1 N1 C2 110.94(13) . . ?
C1 N1 C16 127.21(12) . . ?
C2 N1 C16 121.53(13) . . ?
C17 N3 C18 110.34(12) . . ?
C17 N3 C16 125.47(12) . . ?
C18 N3 C16 123.98(12) . . ?
C17 N4 C19 109.48(12) . . ?
C17 N4 C20 125.13(12) . . ?
C19 N4 C20 125.38(12) . . ?
C1 N2 C3 109.78(13) . . ?
C1 N2 C4 127.45(13) . . ?
C3 N2 C4 122.75(13) . . ?
N4 C17 N3 106.21(12) . . ?
N4 C17 Si1 131.43(11) . . ?
N3 C17 Si1 122.36(10) . . ?
N1 C1 N2 105.19(12) . . ?
N1 C1 Si1 120.11(11) . . ?
N2 C1 Si1 134.70(11) . . ?
C43 C38 C39 118.83(15) . . ?
C43 C38 Si1 122.21(12) . . ?
C39 C38 Si1 118.89(13) . . ?
C3 C2 N1 106.43(14) . . ?
C3 C2 H2 126.8 . . ?
N1 C2 H2 126.8 . . ?
N3 C16 N1 111.33(11) . . ?
N3 C16 H16A 109.4 . . ?
N1 C16 H16A 109.4 . . ?
N3 C16 H16B 109.4 . . ?
N1 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C25 C20 C21 124.04(14) . . ?
C25 C20 N4 118.19(14) . . ?
C21 C20 N4 117.75(13) . . ?
C5 C4 C9 123.52(15) . . ?
C5 C4 N2 118.25(14) . . ?
C9 C4 N2 118.07(15) . . ?
C24 C25 C20 116.66(15) . . ?
C24 C25 C26 119.80(15) . . ?
C20 C25 C26 123.40(15) . . ?
C18 C19 N4 107.55(13) . . ?
C18 C19 H19 126.2 . . ?
N4 C19 H19 126.2 . . ?
C34 C33 C32 121.13(16) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C19 C18 N3 106.42(13) . . ?
C19 C18 H18 126.8 . . ?
N3 C18 H18 126.8 . . ?
C22 C21 C20 116.33(15) . . ?
C22 C21 C29 121.09(15) . . ?
C20 C21 C29 122.45(14) . . ?
C8 C9 C4 116.73(17) . . ?
C8 C9 C10 120.49(16) . . ?
C4 C9 C10 122.45(15) . . ?
C37 C32 C33 117.83(15) . . ?
C37 C32 Si1 122.11(13) . . ?
C33 C32 Si1 120.05(12) . . ?
C2 C3 N2 107.66(13) . . ?
C2 C3 H3 126.2 . . ?
N2 C3 H3 126.2 . . ?
C21 C29 C31 113.50(15) . . ?
C21 C29 C30 109.17(14) . . ?
C31 C29 C30 109.12(15) . . ?
C21 C29 H29 108.3 . . ?
C31 C29 H29 108.3 . . ?
C30 C29 H29 108.3 . . ?
C40 C39 C38 120.54(18) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C23 C24 C25 120.87(16) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C42 C43 C38 120.36(18) . . ?
C42 C43 H43 119.8 . . ?
C38 C43 H43 119.8 . . ?
C36 C37 C32 120.78(17) . . ?
C36 C37 H37 119.6 . . ?
C32 C37 H37 119.6 . . ?
C23 C22 C21 121.13(16) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C25 C26 C27 112.61(16) . . ?
C25 C26 C28 108.82(15) . . ?
C27 C26 C28 110.50(16) . . ?
C25 C26 H26 108.3 . . ?
C27 C26 H26 108.3 . . ?
C28 C26 H26 108.3 . . ?
C35 C34 C33 120.04(17) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C24 C23 C22 120.90(16) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C9 C10 C12 113.47(17) . . ?
C9 C10 C11 108.91(16) . . ?
C12 C10 C11 109.53(16) . . ?
C9 C10 H10 108.3 . . ?
C12 C10 H10 108.3 . . ?
C11 C10 H10 108.3 . . ?
C6 C5 C4 116.50(17) . . ?
C6 C5 C13 119.42(17) . . ?
C4 C5 C13 123.97(16) . . ?
C7 C8 C9 121.08(17) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
F1 C44 F3 108.05(17) . . ?
F1 C44 F2 106.78(17) . . ?
F3 C44 F2 107.40(17) . . ?
F1 C44 S1 112.17(15) . . ?
F3 C44 S1 111.10(13) . . ?
F2 C44 S1 111.10(13) . . ?
C41 C42 C43 120.00(19) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 H42 120.0 . . ?
C35 C36 C37 120.52(17) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C34 C35 C36 119.67(17) . . ?
C34 C35 H35 120.2 . . ?
C36 C35 H35 120.2 . . ?
C41 C40 C39 119.92(19) . . ?
C41 C40 H40 120.0 . . ?
C39 C40 H40 120.0 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C7 C6 C5 121.18(18) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C8 C7 C6 120.74(17) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C40 C41 C42 120.30(17) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
N6 C46 C47 178.5(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C14 C13 C5 114.0(2) . . ?
C14 C13 C15 110.1(2) . . ?
C5 C13 C15 108.55(18) . . ?
C14 C13 H13 108.0 . . ?
C5 C13 H13 108.0 . . ?
C15 C13 H13 108.0 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N5 C48 C49 179.3(3) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
F6 C45 F5 108.2(4) . . ?
F6 C45 F4 106.2(4) . . ?
F5 C45 F4 107.4(4) . . ?
F6 C45 S2 113.3(3) . . ?
F5 C45 S2 112.0(3) . . ?
F4 C45 S2 109.5(3) . . ?
O6A S2A O5A 116.2(8) . . ?
O6A S2A O4A 113.1(8) . . ?
O5A S2A O4A 112.5(7) . . ?
O6A S2A C45A 104.7(9) . . ?
O5A S2A C45A 104.4(9) . . ?
O4A S2A C45A 104.5(10) . . ?
F4A C45A F5A 105.8(9) . . ?
F4A C45A F6A 105.7(9) . . ?
F5A C45A F6A 105.4(9) . . ?
F4A C45A S2A 113.3(12) . . ?
F5A C45A S2A 113.8(11) . . ?
F6A C45A S2A 112.1(11) . . ?

_refine_diff_density_max         0.398
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.043


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_compound_9[OTf]
_database_code_depnum_ccdc_archive 'CCDC 1866470'
_audit_update_record             
;
2018-09-07 deposited with the CCDC.
2018-11-09 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          200
_chemical_formula_moiety         ?
_chemical_formula_sum            
'C33.09 H43.64 Cl0.73 F2.18 N2.91 O2.18 P1.45 S0.73'
_chemical_formula_weight         652.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_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'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   21.3898(4)
_cell_length_b                   14.7759(2)
_cell_length_c                   32.3467(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.989(2)
_cell_angle_gamma                90
_cell_volume                     9666.9(3)
_cell_formula_units_Z            11
_cell_measurement_temperature    150.01(10)
_cell_measurement_reflns_used    7190
_cell_measurement_theta_min      2.8620
_cell_measurement_theta_max      73.4230

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_F_000             3800
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.222
_exptl_crystal_size_mid          0.148
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    2.168
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.19449
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.645
_oxdiff_exptl_absorpt_empirical_full_max 5.227
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.01(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5435
_diffrn_reflns_number            18470
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.889
_diffrn_reflns_theta_max         69.978
_diffrn_reflns_theta_full        69.978
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             9078
_reflns_number_gt                7152
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0821P)²+10.7799P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9078
_refine_ls_number_parameters     667
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0567
_refine_ls_wR_factor_ref         0.1674
_refine_ls_wR_factor_gt          0.1510
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_restrained_S_all      1.067
_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 0.35699(13) 0.51368(19) 0.45114(8) 0.0386(5) Uani 0.654(4) 1 d . . P A 1
P2 P 0.51061(3) 0.67501(5) 0.68413(2) 0.03732(17) Uani 1 1 d . . . . .
P1 P 0.50806(3) 0.79734(4) 0.64747(2) 0.04090(18) Uani 1 1 d . . . . .
Cl1 Cl 0.31333(7) 0.76713(9) 0.53498(7) 0.0976(8) Uani 0.912(6) 1 d . . P B 1
N3 N 0.49055(10) 0.68410(13) 0.56933(6) 0.0329(4) Uani 1 1 d . . . . .
N1 N 0.43010(10) 0.58895(13) 0.60425(7) 0.0341(4) Uani 1 1 d . . . . .
N4 N 0.52013(10) 0.82358(14) 0.56752(7) 0.0374(5) Uani 1 1 d . . . . .
N2 N 0.38274(10) 0.60107(14) 0.65343(7) 0.0358(4) Uani 1 1 d . . . . .
F3 F 0.3431(5) 0.3395(5) 0.4672(3) 0.129(4) Uani 0.654(4) 1 d . . P A 1
C17 C 0.50752(12) 0.76099(16) 0.59455(8) 0.0352(5) Uani 1 1 d . . . . .
C1 C 0.44048(11) 0.61542(16) 0.64577(8) 0.0340(5) Uani 1 1 d . . . . .
C16 C 0.47989(12) 0.59263(16) 0.58242(8) 0.0358(5) Uani 1 1 d . . . . .
H16A H 0.522144 0.568545 0.602358 0.043 Uiso 1 1 calc R U . . .
H16B H 0.465827 0.553395 0.556192 0.043 Uiso 1 1 calc R U . . .
F2 F 0.26109(14) 0.3903(2) 0.41735(16) 0.0837(14) Uani 0.654(4) 1 d . . P A 1
C18 C 0.49142(13) 0.70161(17) 0.52740(8) 0.0387(5) Uani 1 1 d . . . . .
H18 H 0.480900 0.659913 0.503769 0.046 Uiso 1 1 calc R U . . .
C20 C 0.54106(13) 0.91586(17) 0.58045(9) 0.0404(6) Uani 1 1 d . . . . .
C32 C 0.58583(12) 0.61241(19) 0.68308(9) 0.0413(6) Uani 1 1 d . . . . .
H32 H 0.591502 0.620885 0.653839 0.050 Uiso 1 1 calc R U . . .
C19 C 0.50978(13) 0.78802(18) 0.52628(8) 0.0417(6) Uani 1 1 d . . . . .
H19 H 0.514753 0.818987 0.501800 0.050 Uiso 1 1 calc R U . . .
C21 C 0.49270(14) 0.98258(18) 0.57321(9) 0.0451(6) Uani 1 1 d . . . . .
C3 C 0.33673(13) 0.56523(18) 0.61666(9) 0.0423(6) Uani 1 1 d . . . . .
H3 H 0.292492 0.549030 0.613672 0.051 Uiso 1 1 calc R U . . .
C2 C 0.36595(13) 0.55746(17) 0.58585(9) 0.0423(6) Uani 1 1 d . . . . .
H2 H 0.346456 0.534772 0.557023 0.051 Uiso 1 1 calc R U . . .
C25 C 0.60906(14) 0.93289(18) 0.59951(9) 0.0455(6) Uani 1 1 d . . . . .
C4 C 0.3720(2) 0.6168(4) 0.69416(16) 0.0399(13) Uani 0.866(10) 1 d . . P C 1
O1 O 0.3301(2) 0.5593(2) 0.41185(13) 0.0650(11) Uani 0.654(4) 1 d . . P A 1
C29 C 0.41973(15) 0.9607(2) 0.55477(11) 0.0518(7) Uani 1 1 d . . . . .
H29 H 0.415052 0.893416 0.554957 0.062 Uiso 1 1 calc R U . . .
C24 C 0.62744(16) 1.0230(2) 0.60942(11) 0.0539(7) Uani 1 1 d . . . . .
H24 H 0.672921 1.037769 0.622081 0.065 Uiso 1 1 calc R U . . .
C22 C 0.51468(16) 1.07156(19) 0.58380(11) 0.0539(7) Uani 1 1 d . . . . .
H22 H 0.483316 1.119249 0.578872 0.065 Uiso 1 1 calc R U . . .
C9 C 0.3405(3) 0.6973(5) 0.6988(2) 0.0462(13) Uani 0.866(10) 1 d . . P C 1
C37 C 0.58363(15) 0.5115(2) 0.69216(11) 0.0528(7) Uani 1 1 d . . . . .
H37A H 0.546218 0.483221 0.669198 0.063 Uiso 1 1 calc R U . . .
H37B H 0.576705 0.502359 0.720681 0.063 Uiso 1 1 calc R U . . .
C23 C 0.58099(17) 1.0909(2) 0.60123(11) 0.0573(8) Uani 1 1 d . . . . .
H23 H 0.594879 1.151826 0.607678 0.069 Uiso 1 1 calc R U . . .
C33 C 0.64400(14) 0.6568(2) 0.71806(10) 0.0560(8) Uani 1 1 d . . . . .
H33A H 0.644977 0.722364 0.712028 0.067 Uiso 1 1 calc R U . . .
H33B H 0.638693 0.649327 0.747153 0.067 Uiso 1 1 calc R U . . .
C26 C 0.66070(15) 0.8592(2) 0.61017(11) 0.0550(7) Uani 1 1 d . . . . .
H26 H 0.637062 0.799822 0.604341 0.066 Uiso 1 1 calc R U . . .
C5 C 0.39145(18) 0.5510(5) 0.72639(14) 0.0518(12) Uani 0.866(10) 1 d . . P C 1
C10 C 0.3163(4) 0.7641(5) 0.6606(3) 0.064(2) Uani 0.866(10) 1 d . . P C 1
H10 H 0.339809 0.750613 0.639179 0.077 Uiso 0.866(10) 1 calc R U P C 1
C36 C 0.64887(16) 0.4666(2) 0.69289(13) 0.0674(9) Uani 1 1 d . . . . .
H36A H 0.648170 0.401839 0.700642 0.081 Uiso 1 1 calc R U . . .
H36B H 0.653261 0.470109 0.663391 0.081 Uiso 1 1 calc R U . . .
C34 C 0.70863(15) 0.6129(3) 0.71799(12) 0.0657(9) Uani 1 1 d . . . . .
H34A H 0.715079 0.623972 0.689460 0.079 Uiso 1 1 calc R U . . .
H34B H 0.746066 0.640910 0.741043 0.079 Uiso 1 1 calc R U . . .
C43 C 0.4567(3) 0.2440(3) 0.64408(15) 0.0619(12) Uani 0.833(8) 1 d . . P D 1
C12 C 0.2399(4) 0.7553(6) 0.6366(3) 0.076(2) Uani 0.866(10) 1 d . . P C 1
H12A H 0.216041 0.773642 0.656504 0.114 Uiso 0.866(10) 1 calc R U P C 1
H12B H 0.229034 0.692336 0.627640 0.114 Uiso 0.866(10) 1 calc R U P C 1
H12C H 0.226915 0.794468 0.610771 0.114 Uiso 0.866(10) 1 calc R U P C 1
C40 C 0.4580(4) 0.3516(5) 0.57314(18) 0.0687(18) Uani 0.833(8) 1 d . . P D 1
H40 H 0.458291 0.387234 0.548779 0.082 Uiso 0.833(8) 1 calc R U P D 1
F1 F 0.3538(2) 0.3630(2) 0.40787(13) 0.0916(13) Uani 0.654(4) 1 d . . P A 1
C41 C 0.5147(3) 0.3353(6) 0.6060(3) 0.067(2) Uani 0.833(8) 1 d . . P D 1
H41 H 0.555226 0.360038 0.605124 0.081 Uiso 0.833(8) 1 calc R U P D 1
C35 C 0.70815(16) 0.5128(3) 0.72589(15) 0.0789(12) Uani 1 1 d . . . . .
H35A H 0.706853 0.501934 0.755802 0.095 Uiso 1 1 calc R U . . .
H35B H 0.749443 0.485817 0.723895 0.095 Uiso 1 1 calc R U . . .
C42 C 0.5136(3) 0.2821(4) 0.64126(16) 0.0649(13) Uani 0.833(8) 1 d . . P D 1
H42 H 0.553888 0.271685 0.664276 0.078 Uiso 0.833(8) 1 calc R U P D 1
C7 C 0.3494(3) 0.6475(7) 0.77111(16) 0.072(2) Uani 0.866(10) 1 d . . P C 1
H7 H 0.341966 0.658137 0.798090 0.086 Uiso 0.866(10) 1 calc R U P C 1
C27 C 0.7046(2) 0.8642(3) 0.58162(15) 0.0802(11) Uani 1 1 d . . . . .
H27A H 0.677428 0.858154 0.550849 0.120 Uiso 1 1 calc R U . . .
H27B H 0.737134 0.815045 0.589506 0.120 Uiso 1 1 calc R U . . .
H27C H 0.727642 0.922528 0.586090 0.120 Uiso 1 1 calc R U . . .
C38 C 0.3269(2) 0.3979(3) 0.43667(16) 0.0441(10) Uani 0.654(4) 1 d . . P A 1
C6 C 0.3797(2) 0.5691(6) 0.76555(14) 0.0673(16) Uani 0.866(10) 1 d . . P C 1
H6 H 0.392834 0.526296 0.788692 0.081 Uiso 0.866(10) 1 calc R U P C 1
C13 C 0.4218(2) 0.4619(4) 0.71946(18) 0.0627(14) Uani 0.866(10) 1 d . . P C 1
H13 H 0.436636 0.469091 0.693328 0.075 Uiso 0.866(10) 1 calc R U P C 1
C8 C 0.3296(3) 0.7112(5) 0.7386(2) 0.0652(17) Uani 0.866(10) 1 d . . P C 1
H8 H 0.308441 0.765035 0.743133 0.078 Uiso 0.866(10) 1 calc R U P C 1
C45 C 0.3990(3) 0.3157(4) 0.57530(18) 0.0733(15) Uani 0.833(8) 1 d . . P D 1
H45 H 0.358843 0.327768 0.552483 0.088 Uiso 0.833(8) 1 calc R U P D 1
O3 O 0.42417(18) 0.5014(3) 0.4709(2) 0.107(2) Uani 0.654(4) 1 d . . P A 1
C39 C 0.250000 0.7024(4) 0.500000 0.096(2) Uani 1 2 d S T P . .
H39A H 0.231239 0.662861 0.517722 0.115 Uiso 0.5 1 calc R U P B 1
H39B H 0.268761 0.662857 0.482280 0.115 Uiso 0.5 1 calc R U P B 1
C28 C 0.7021(2) 0.8617(3) 0.65869(13) 0.0834(12) Uani 1 1 d . . . . .
H28A H 0.729588 0.916315 0.664726 0.125 Uiso 1 1 calc R U . . .
H28B H 0.730513 0.808039 0.665952 0.125 Uiso 1 1 calc R U . . .
H28C H 0.672688 0.862324 0.676433 0.125 Uiso 1 1 calc R U . . .
C44 C 0.3983(2) 0.2620(4) 0.61068(19) 0.0697(13) Uani 0.833(8) 1 d . . P D 1
H44 H 0.357794 0.237738 0.611835 0.084 Uiso 0.833(8) 1 calc R U P D 1
C11 C 0.3337(4) 0.8642(5) 0.6778(4) 0.088(3) Uani 0.866(10) 1 d . . P C 1
H11A H 0.310750 0.878654 0.698748 0.132 Uiso 0.866(10) 1 calc R U P C 1
H11B H 0.319514 0.906397 0.653125 0.132 Uiso 0.866(10) 1 calc R U P C 1
H11C H 0.381518 0.869703 0.692228 0.132 Uiso 0.866(10) 1 calc R U P C 1
O2 O 0.3219(3) 0.5359(3) 0.48092(18) 0.116(2) Uani 0.654(4) 1 d . . P A 1
C31 C 0.3915(2) 0.9919(4) 0.50801(15) 0.1067(18) Uani 1 1 d . . . . .
H31A H 0.390083 1.058184 0.507122 0.160 Uiso 1 1 calc R U . . .
H31B H 0.346627 0.967859 0.495128 0.160 Uiso 1 1 calc R U . . .
H31C H 0.419387 0.969927 0.491368 0.160 Uiso 1 1 calc R U . . .
C30 C 0.3813(2) 0.9999(3) 0.58253(19) 0.0945(15) Uani 1 1 d . . . . .
H30A H 0.403881 0.985061 0.613319 0.142 Uiso 1 1 calc R U . . .
H30B H 0.336626 0.974287 0.573255 0.142 Uiso 1 1 calc R U . . .
H30C H 0.378560 1.065847 0.578971 0.142 Uiso 1 1 calc R U . . .
C14 C 0.4829(3) 0.4374(6) 0.7585(2) 0.108(3) Uani 0.866(10) 1 d . . P C 1
H14A H 0.511868 0.490310 0.766943 0.162 Uiso 0.866(10) 1 calc R U P C 1
H14B H 0.506838 0.387766 0.750252 0.162 Uiso 0.866(10) 1 calc R U P C 1
H14C H 0.468861 0.418491 0.783151 0.162 Uiso 0.866(10) 1 calc R U P C 1
C15 C 0.3696(3) 0.3869(4) 0.7091(3) 0.107(3) Uani 0.866(10) 1 d . . P C 1
H15A H 0.356202 0.375481 0.734883 0.161 Uiso 0.866(10) 1 calc R U P C 1
H15B H 0.388177 0.331429 0.701228 0.161 Uiso 0.866(10) 1 calc R U P C 1
H15C H 0.331024 0.405739 0.684645 0.161 Uiso 0.866(10) 1 calc R U P C 1
C46 C 0.4579(3) 0.1812(4) 0.68073(18) 0.0927(19) Uani 0.833(8) 1 d . . P D 1
H46A H 0.412650 0.170743 0.680689 0.139 Uiso 0.833(8) 1 calc R U P D 1
H46B H 0.484066 0.208364 0.708639 0.139 Uiso 0.833(8) 1 calc R U P D 1
H46C H 0.477835 0.123477 0.676819 0.139 Uiso 0.833(8) 1 calc R U P D 1
O3B O 0.3827(4) 0.5187(5) 0.4958(2) 0.071(2) Uiso 0.346(4) 1 d D . P A 2
F3B F 0.2625(4) 0.4156(6) 0.4635(3) 0.119(3) Uiso 0.346(4) 1 d D . P A 2
O1B O 0.4083(4) 0.4790(6) 0.4334(3) 0.091(3) Uiso 0.346(4) 1 d D . P A 2
O2B O 0.3132(4) 0.5681(5) 0.4295(3) 0.070(2) Uiso 0.346(4) 1 d D . P A 2
F2B F 0.2859(5) 0.3838(7) 0.4026(3) 0.112(3) Uiso 0.346(4) 1 d D . P A 2
F1B F 0.3443(5) 0.3335(7) 0.4695(4) 0.062(3) Uiso 0.346(4) 1 d D . P A 2
S1B S 0.3574(3) 0.4963(3) 0.45030(19) 0.0416(14) Uiso 0.346(4) 1 d D . P A 2
C38B C 0.3058(6) 0.3980(8) 0.4459(4) 0.085(5) Uiso 0.346(4) 1 d D . P A 2
C7A C 0.3384(19) 0.690(2) 0.7670(15) 0.055(10) Uiso 0.134(10) 1 d . . P C 2
H7A H 0.326564 0.709160 0.791561 0.066 Uiso 0.134(10) 1 calc R U P C 2
C6A C 0.3774(16) 0.614(2) 0.7702(10) 0.041(7) Uiso 0.134(10) 1 d . . P C 2
H6A H 0.393601 0.582464 0.797149 0.049 Uiso 0.134(10) 1 calc R U P C 2
C8A C 0.3166(19) 0.739(2) 0.7286(13) 0.048(9) Uiso 0.134(10) 1 d . . P C 2
H8A H 0.290422 0.791415 0.728222 0.057 Uiso 0.134(10) 1 calc R U P C 2
C13A C 0.4344(12) 0.5008(17) 0.7363(8) 0.039(6) Uiso 0.134(10) 1 d . . P C 2
H13A H 0.451623 0.500976 0.711072 0.047 Uiso 0.134(10) 1 calc R U P C 2
C15A C 0.3909(12) 0.4140(19) 0.7344(9) 0.049(6) Uiso 0.134(10) 1 d . . P C 2
H15D H 0.380929 0.408351 0.761771 0.073 Uiso 0.134(10) 1 calc R U P C 2
H15E H 0.415126 0.360361 0.730271 0.073 Uiso 0.134(10) 1 calc R U P C 2
H15F H 0.349534 0.419357 0.709882 0.073 Uiso 0.134(10) 1 calc R U P C 2
C5A C 0.3924(15) 0.5850(19) 0.7347(10) 0.041(8) Uiso 0.134(10) 1 d . . P C 2
C9A C 0.3304(16) 0.718(2) 0.6892(10) 0.026(7) Uiso 0.134(10) 1 d . . P C 2
C14A C 0.4941(14) 0.501(2) 0.7809(11) 0.069(8) Uiso 0.134(10) 1 d . . P C 2
H14D H 0.517375 0.559247 0.784243 0.104 Uiso 0.134(10) 1 calc R U P C 2
H14E H 0.524771 0.452019 0.780623 0.104 Uiso 0.134(10) 1 calc R U P C 2
H14F H 0.477215 0.492428 0.805359 0.104 Uiso 0.134(10) 1 calc R U P C 2
C4A C 0.3639(18) 0.641(2) 0.6953(12) 0.025(7) Uiso 0.134(10) 1 d . . P C 2
C11A C 0.326(4) 0.872(5) 0.6617(19) 0.082(18) Uiso 0.134(10) 1 d . . P C 2
H11D H 0.297161 0.900177 0.676171 0.124 Uiso 0.134(10) 1 calc R U P C 2
H11E H 0.315234 0.895658 0.631938 0.124 Uiso 0.134(10) 1 calc R U P C 2
H11F H 0.372247 0.885658 0.678205 0.124 Uiso 0.134(10) 1 calc R U P C 2
C12A C 0.2537(19) 0.767(3) 0.6342(13) 0.035(7) Uiso 0.134(10) 1 d . . P C 2
H12D H 0.249429 0.703725 0.624135 0.053 Uiso 0.134(10) 1 calc R U P C 2
H12E H 0.242656 0.807338 0.608905 0.053 Uiso 0.134(10) 1 calc R U P C 2
H12F H 0.223472 0.777715 0.650829 0.053 Uiso 0.134(10) 1 calc R U P C 2
C10A C 0.3170(18) 0.782(3) 0.6602(10) 0.023(6) Uiso 0.134(10) 1 d . . P C 2
H10A H 0.342666 0.763037 0.640851 0.027 Uiso 0.134(10) 1 calc R U P C 2
Cl1A Cl 0.3228(6) 0.7628(9) 0.5086(6) 0.081(5) Uiso 0.088(6) 1 d . . P B 2
C43A C 0.4916(11) 0.268(2) 0.6599(8) 0.081(8) Uiso 0.167(8) 1 d D . P D 2
H43A H 0.506964 0.249233 0.689612 0.097 Uiso 0.167(8) 1 calc R U P D 2
C40A C 0.4438(15) 0.332(2) 0.5734(8) 0.054(10) Uiso 0.167(8) 1 d D . P D 2
H40A H 0.427637 0.354451 0.544363 0.065 Uiso 0.167(8) 1 calc R U P D 2
C41A C 0.5114(15) 0.336(5) 0.5973(12) 0.08(2) Uiso 0.167(8) 1 d D . P D 2
H41A H 0.541298 0.360541 0.583977 0.100 Uiso 0.167(8) 1 calc R U P D 2
C42A C 0.5355(10) 0.305(2) 0.6404(10) 0.076(11) Uiso 0.167(8) 1 d D . P D 2
H42A H 0.581414 0.308239 0.656382 0.092 Uiso 0.167(8) 1 calc R U P D 2
C46A C 0.3789(15) 0.206(3) 0.6538(12) 0.139(15) Uiso 0.167(8) 1 d D . P D 2
H46D H 0.333293 0.226432 0.639640 0.208 Uiso 0.167(8) 1 calc R U P D 2
H46E H 0.391578 0.217157 0.685370 0.208 Uiso 0.167(8) 1 calc R U P D 2
H46F H 0.382276 0.141458 0.648467 0.208 Uiso 0.167(8) 1 calc R U P D 2
C44A C 0.4251(11) 0.2589(19) 0.6351(8) 0.062(7) Uiso 0.167(8) 1 d D . P D 2
C45A C 0.4004(11) 0.294(3) 0.5929(9) 0.084(12) Uiso 0.167(8) 1 d D . P D 2
H45A H 0.354261 0.292438 0.577431 0.101 Uiso 0.167(8) 1 calc R U P D 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 O3 1.382(4) . ?
S1 O1 1.387(4) . ?
S1 O2 1.438(5) . ?
S1 C38 1.834(5) . ?
P2 C1 1.831(2) . ?
P2 C32 1.866(3) . ?
P2 P1 2.1527(10) . ?
P1 C17 1.791(2) . ?
Cl1 C39 1.742(3) . ?
N3 C17 1.377(3) . ?
N3 C18 1.387(3) . ?
N3 C16 1.456(3) . ?
N1 C1 1.346(3) . ?
N1 C2 1.386(3) . ?
N1 C16 1.458(3) . ?
N4 C17 1.359(3) . ?
N4 C19 1.383(3) . ?
N4 C20 1.453(3) . ?
N2 C1 1.353(3) . ?
N2 C3 1.379(3) . ?
N2 C4 1.428(5) . ?
N2 C4A 1.64(4) . ?
F3 C38 1.272(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
F2 C38 1.347(5) . ?
C18 C19 1.340(4) . ?
C18 H18 0.9500 . ?
C20 C21 1.392(4) . ?
C20 C25 1.406(4) . ?
C32 C37 1.523(4) . ?
C32 C33 1.530(4) . ?
C32 H32 1.0000 . ?
C19 H19 0.9500 . ?
C21 C22 1.401(4) . ?
C21 C29 1.513(4) . ?
C3 C2 1.343(4) . ?
C3 H3 0.9500 . ?
C2 H2 0.9500 . ?
C25 C24 1.396(4) . ?
C25 C26 1.508(4) . ?
C4 C5 1.387(7) . ?
C4 C9 1.399(8) . ?
C29 C31 1.507(5) . ?
C29 C30 1.516(5) . ?
C29 H29 1.0000 . ?
C24 C23 1.375(5) . ?
C24 H24 0.9500 . ?
C22 C23 1.375(4) . ?
C22 H22 0.9500 . ?
C9 C8 1.395(7) . ?
C9 C10 1.533(10) . ?
C37 C36 1.539(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C23 H23 0.9500 . ?
C33 C34 1.528(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C26 C27 1.518(5) . ?
C26 C28 1.531(5) . ?
C26 H26 1.0000 . ?
C5 C6 1.396(6) . ?
C5 C13 1.516(7) . ?
C10 C12 1.571(11) . ?
C10 C11 1.582(9) . ?
C10 H10 1.0000 . ?
C36 C35 1.527(6) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C34 C35 1.502(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C43 C42 1.372(9) . ?
C43 C44 1.385(7) . ?
C43 C46 1.498(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C40 C41 1.350(8) . ?
C40 C45 1.390(9) . ?
C40 H40 0.9500 . ?
F1 C38 1.346(7) . ?
C41 C42 1.391(10) . ?
C41 H41 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C42 H42 0.9500 . ?
C7 C6 1.367(9) . ?
C7 C8 1.373(10) . ?
C7 H7 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C6 H6 0.9500 . ?
C13 C15 1.531(7) . ?
C13 C14 1.535(6) . ?
C13 H13 1.0000 . ?
C8 H8 0.9500 . ?
C45 C44 1.397(8) . ?
C45 H45 0.9500 . ?
C39 Cl1A 1.737(14) 2_556 ?
C39 Cl1A 1.737(14) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C44 H44 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O3B S1B 1.433(7) . ?
F3B C38B 1.265(9) . ?
O1B S1B 1.391(7) . ?
O2B S1B 1.434(7) . ?
F2B C38B 1.340(9) . ?
F1B C38B 1.326(9) . ?
S1B C38B 1.801(13) . ?
C7A C8A 1.38(5) . ?
C7A C6A 1.38(4) . ?
C7A H7A 0.9500 . ?
C6A C5A 1.36(4) . ?
C6A H6A 0.9500 . ?
C8A C9A 1.44(6) . ?
C8A H8A 0.9500 . ?
C13A C5A 1.52(3) . ?
C13A C15A 1.57(3) . ?
C13A C14A 1.59(4) . ?
C13A H13A 1.0000 . ?
C15A H15D 0.9800 . ?
C15A H15E 0.9800 . ?
C15A H15F 0.9800 . ?
C5A C4A 1.48(5) . ?
C9A C10A 1.31(4) . ?
C9A C4A 1.32(4) . ?
C14A H14D 0.9800 . ?
C14A H14E 0.9800 . ?
C14A H14F 0.9800 . ?
C11A C10A 1.34(8) . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A C10A 1.36(6) . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C10A H10A 1.0000 . ?
C43A C44A 1.394(9) . ?
C43A C42A 1.400(9) . ?
C43A H43A 0.9500 . ?
C40A C45A 1.396(9) . ?
C40A C41A 1.403(10) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.401(10) . ?
C41A H41A 0.9500 . ?
C42A H42A 0.9500 . ?
C46A C44A 1.527(9) . ?
C46A H46D 0.9800 . ?
C46A H46E 0.9800 . ?
C46A H46F 0.9800 . ?
C44A C45A 1.396(9) . ?
C45A H45A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 S1 O1 123.1(4) . . ?
O3 S1 O2 114.2(4) . . ?
O1 S1 O2 110.6(4) . . ?
O3 S1 C38 102.8(3) . . ?
O1 S1 C38 102.3(2) . . ?
O2 S1 C38 99.7(3) . . ?
C1 P2 C32 105.68(12) . . ?
C1 P2 P1 99.33(8) . . ?
C32 P2 P1 105.88(9) . . ?
C17 P1 P2 105.42(9) . . ?
C17 N3 C18 109.9(2) . . ?
C17 N3 C16 129.0(2) . . ?
C18 N3 C16 120.7(2) . . ?
C1 N1 C2 110.2(2) . . ?
C1 N1 C16 124.3(2) . . ?
C2 N1 C16 125.6(2) . . ?
C17 N4 C19 111.0(2) . . ?
C17 N4 C20 124.1(2) . . ?
C19 N4 C20 124.9(2) . . ?
C1 N2 C3 109.9(2) . . ?
C1 N2 C4 125.0(3) . . ?
C3 N2 C4 125.1(3) . . ?
C1 N2 C4A 125.3(12) . . ?
C3 N2 C4A 123.4(12) . . ?
N4 C17 N3 104.5(2) . . ?
N4 C17 P1 118.04(18) . . ?
N3 C17 P1 137.09(19) . . ?
N1 C1 N2 105.8(2) . . ?
N1 C1 P2 130.44(18) . . ?
N2 C1 P2 123.12(18) . . ?
N3 C16 N1 112.56(19) . . ?
N3 C16 H16A 109.1 . . ?
N1 C16 H16A 109.1 . . ?
N3 C16 H16B 109.1 . . ?
N1 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C19 C18 N3 107.5(2) . . ?
C19 C18 H18 126.2 . . ?
N3 C18 H18 126.2 . . ?
C21 C20 C25 123.6(2) . . ?
C21 C20 N4 118.3(2) . . ?
C25 C20 N4 118.2(2) . . ?
C37 C32 C33 110.2(2) . . ?
C37 C32 P2 113.64(19) . . ?
C33 C32 P2 105.8(2) . . ?
C37 C32 H32 109.0 . . ?
C33 C32 H32 109.0 . . ?
P2 C32 H32 109.0 . . ?
C18 C19 N4 107.0(2) . . ?
C18 C19 H19 126.5 . . ?
N4 C19 H19 126.5 . . ?
C20 C21 C22 116.8(3) . . ?
C20 C21 C29 122.0(2) . . ?
C22 C21 C29 121.2(3) . . ?
C2 C3 N2 107.4(2) . . ?
C2 C3 H3 126.3 . . ?
N2 C3 H3 126.3 . . ?
C3 C2 N1 106.7(2) . . ?
C3 C2 H2 126.6 . . ?
N1 C2 H2 126.6 . . ?
C24 C25 C20 116.4(3) . . ?
C24 C25 C26 120.3(3) . . ?
C20 C25 C26 123.2(2) . . ?
C5 C4 C9 123.5(5) . . ?
C5 C4 N2 118.7(5) . . ?
C9 C4 N2 117.7(5) . . ?
C31 C29 C21 110.8(3) . . ?
C31 C29 C30 111.1(4) . . ?
C21 C29 C30 111.9(3) . . ?
C31 C29 H29 107.6 . . ?
C21 C29 H29 107.6 . . ?
C30 C29 H29 107.6 . . ?
C23 C24 C25 121.3(3) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C8 C9 C4 117.1(6) . . ?
C8 C9 C10 122.3(6) . . ?
C4 C9 C10 120.6(5) . . ?
C32 C37 C36 109.9(2) . . ?
C32 C37 H37A 109.7 . . ?
C36 C37 H37A 109.7 . . ?
C32 C37 H37B 109.7 . . ?
C36 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C22 C23 C24 120.8(3) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C34 C33 C32 109.6(3) . . ?
C34 C33 H33A 109.8 . . ?
C32 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
C32 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
C25 C26 C27 112.2(3) . . ?
C25 C26 C28 110.7(3) . . ?
C27 C26 C28 110.9(3) . . ?
C25 C26 H26 107.6 . . ?
C27 C26 H26 107.6 . . ?
C28 C26 H26 107.6 . . ?
C4 C5 C6 116.7(5) . . ?
C4 C5 C13 122.4(4) . . ?
C6 C5 C13 120.9(5) . . ?
C9 C10 C12 111.6(6) . . ?
C9 C10 C11 109.9(7) . . ?
C12 C10 C11 109.8(6) . . ?
C9 C10 H10 108.5 . . ?
C12 C10 H10 108.5 . . ?
C11 C10 H10 108.5 . . ?
C35 C36 C37 111.1(3) . . ?
C35 C36 H36A 109.4 . . ?
C37 C36 H36A 109.4 . . ?
C35 C36 H36B 109.4 . . ?
C37 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C35 C34 C33 111.2(3) . . ?
C35 C34 H34A 109.4 . . ?
C33 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C42 C43 C44 117.6(4) . . ?
C42 C43 C46 121.3(5) . . ?
C44 C43 C46 121.0(6) . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C41 C40 C45 119.3(6) . . ?
C41 C40 H40 120.3 . . ?
C45 C40 H40 120.3 . . ?
C40 C41 C42 119.7(6) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C34 C35 C36 111.8(3) . . ?
C34 C35 H35A 109.3 . . ?
C36 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
C36 C35 H35B 109.3 . . ?
H35A C35 H35B 107.9 . . ?
C43 C42 C41 122.6(5) . . ?
C43 C42 H42 118.7 . . ?
C41 C42 H42 118.7 . . ?
C6 C7 C8 121.4(4) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
F3 C38 F1 102.1(6) . . ?
F3 C38 F2 106.4(6) . . ?
F1 C38 F2 105.3(4) . . ?
F3 C38 S1 116.8(5) . . ?
F1 C38 S1 109.9(4) . . ?
F2 C38 S1 115.1(3) . . ?
C7 C6 C5 121.0(5) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C5 C13 C15 110.1(3) . . ?
C5 C13 C14 112.0(5) . . ?
C15 C13 C14 111.9(5) . . ?
C5 C13 H13 107.6 . . ?
C15 C13 H13 107.6 . . ?
C14 C13 H13 107.6 . . ?
C7 C8 C9 120.2(6) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C40 C45 C44 120.6(5) . . ?
C40 C45 H45 119.7 . . ?
C44 C45 H45 119.7 . . ?
Cl1A C39 Cl1A 118.2(9) 2_556 . ?
Cl1 C39 Cl1 113.3(3) . 2_556 ?
Cl1 C39 H39A 108.9 . . ?
Cl1 C39 H39A 108.9 2_556 . ?
Cl1 C39 H39B 108.9 . . ?
Cl1 C39 H39B 108.9 2_556 . ?
H39A C39 H39B 107.7 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C43 C44 C45 120.1(5) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O1B S1B O3B 111.3(7) . . ?
O1B S1B O2B 115.6(6) . . ?
O3B S1B O2B 106.4(6) . . ?
O1B S1B C38B 110.9(6) . . ?
O3B S1B C38B 106.5(6) . . ?
O2B S1B C38B 105.5(6) . . ?
F3B C38B F1B 107.3(10) . . ?
F3B C38B F2B 118.2(12) . . ?
F1B C38B F2B 114.6(11) . . ?
F3B C38B S1B 108.5(9) . . ?
F1B C38B S1B 106.5(9) . . ?
F2B C38B S1B 100.8(8) . . ?
C8A C7A C6A 121(4) . . ?
C8A C7A H7A 119.6 . . ?
C6A C7A H7A 119.6 . . ?
C5A C6A C7A 120(3) . . ?
C5A C6A H6A 120.1 . . ?
C7A C6A H6A 120.1 . . ?
C7A C8A C9A 125(3) . . ?
C7A C8A H8A 117.5 . . ?
C9A C8A H8A 117.5 . . ?
C5A C13A C15A 109(2) . . ?
C5A C13A C14A 109(2) . . ?
C15A C13A C14A 109(2) . . ?
C5A C13A H13A 109.9 . . ?
C15A C13A H13A 109.9 . . ?
C14A C13A H13A 109.9 . . ?
C13A C15A H15D 109.5 . . ?
C13A C15A H15E 109.5 . . ?
H15D C15A H15E 109.5 . . ?
C13A C15A H15F 109.5 . . ?
H15D C15A H15F 109.5 . . ?
H15E C15A H15F 109.5 . . ?
C6A C5A C4A 114(3) . . ?
C6A C5A C13A 122(3) . . ?
C4A C5A C13A 124(3) . . ?
C10A C9A C4A 136(3) . . ?
C10A C9A C8A 114(3) . . ?
C4A C9A C8A 109(3) . . ?
C13A C14A H14D 109.5 . . ?
C13A C14A H14E 109.5 . . ?
H14D C14A H14E 109.5 . . ?
C13A C14A H14F 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C9A C4A C5A 131(3) . . ?
C9A C4A N2 117(3) . . ?
C5A C4A N2 112(3) . . ?
C10A C11A H11D 109.5 . . ?
C10A C11A H11E 109.5 . . ?
H11D C11A H11E 109.5 . . ?
C10A C11A H11F 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C10A C12A H12D 109.5 . . ?
C10A C12A H12E 109.5 . . ?
H12D C12A H12E 109.5 . . ?
C10A C12A H12F 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C9A C10A C11A 135(4) . . ?
C9A C10A C12A 105(3) . . ?
C11A C10A C12A 107(4) . . ?
C9A C10A H10A 101.7 . . ?
C11A C10A H10A 101.7 . . ?
C12A C10A H10A 101.7 . . ?
C44A C43A C42A 119.2(12) . . ?
C44A C43A H43A 120.4 . . ?
C42A C43A H43A 120.4 . . ?
C45A C40A C41A 119.2(12) . . ?
C45A C40A H40A 120.4 . . ?
C41A C40A H40A 120.4 . . ?
C42A C41A C40A 120.9(12) . . ?
C42A C41A H41A 119.6 . . ?
C40A C41A H41A 119.6 . . ?
C43A C42A C41A 119.6(12) . . ?
C43A C42A H42A 120.2 . . ?
C41A C42A H42A 120.2 . . ?
C44A C46A H46D 109.5 . . ?
C44A C46A H46E 109.5 . . ?
H46D C46A H46E 109.5 . . ?
C44A C46A H46F 109.5 . . ?
H46D C46A H46F 109.5 . . ?
H46E C46A H46F 109.5 . . ?
C43A C44A C45A 121.1(11) . . ?
C43A C44A C46A 119.5(13) . . ?
C45A C44A C46A 119.4(13) . . ?
C40A C45A C44A 119.7(12) . . ?
C40A C45A H45A 120.1 . . ?
C44A C45A H45A 120.1 . . ?

_refine_diff_density_max         0.722
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.054


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/Toluene/Pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_compound_10[OTf]
_database_code_depnum_ccdc_archive 'CCDC 1866471'
_audit_update_record             
;
2018-09-07 deposited with the CCDC.
2018-11-09 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            'C38 H45 F3 N4 O3 P2 S'
_chemical_formula_weight         756.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.2894(6)
_cell_length_b                   11.9054(10)
_cell_length_c                   18.4338(15)
_cell_angle_alpha                95.680(7)
_cell_angle_beta                 101.636(6)
_cell_angle_gamma                92.537(6)
_cell_volume                     1982.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    1807
_cell_measurement_theta_min      3.7060
_cell_measurement_theta_max      68.8720

_exptl_crystal_description       rod
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_F_000             796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    1.944
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63397
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.375
_oxdiff_exptl_absorpt_empirical_full_max 2.340
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5435
_diffrn_reflns_number            13380
_diffrn_reflns_av_unetI/netI     0.1360
_diffrn_reflns_av_R_equivalents  0.1021
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.739
_diffrn_reflns_theta_max         69.997
_diffrn_reflns_theta_full        69.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             7469
_reflns_number_gt                3637
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0799P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7469
_refine_ls_number_parameters     468
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1454
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_ref         0.2505
_refine_ls_wR_factor_gt          0.1842
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_refine_ls_shift/su_max          0.000
_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 0.41279(14) 0.73425(13) 0.04480(8) 0.0545(4) Uani 1 1 d . . . . .
P2 P 0.20578(13) 0.26642(13) 0.26473(8) 0.0491(4) Uani 1 1 d . . . . .
P1 P 0.41515(14) 0.31175(14) 0.33940(8) 0.0547(4) Uani 1 1 d . . . . .
N2 N 0.2381(4) 0.0575(4) 0.1847(2) 0.0454(10) Uani 1 1 d . . . . .
N1 N 0.3568(4) 0.1943(4) 0.1490(2) 0.0458(10) Uani 1 1 d . . . . .
N4 N 0.6899(4) 0.3749(4) 0.3174(2) 0.0523(11) Uani 1 1 d . . . . .
N3 N 0.5472(4) 0.3372(4) 0.2087(2) 0.0501(11) Uani 1 1 d . . . . .
O3 O 0.2909(5) 0.7484(4) 0.0820(3) 0.0740(13) Uani 1 1 d . . . . .
O2 O 0.3772(5) 0.6659(5) -0.0251(2) 0.0890(17) Uani 1 1 d . . . . .
O1 O 0.5041(5) 0.8351(4) 0.0450(3) 0.0884(15) Uani 1 1 d . . . . .
F1 F 0.6508(5) 0.6243(4) 0.0738(3) 0.1166(18) Uani 1 1 d . . . . .
F2 F 0.4671(6) 0.5496(4) 0.1084(3) 0.1232(18) Uani 1 1 d . . . . .
C1 C 0.2632(5) 0.1686(5) 0.1950(3) 0.0440(12) Uani 1 1 d . . . . .
C4 C 0.1429(6) -0.0091(5) 0.2210(3) 0.0516(13) Uani 1 1 d . . . . .
C2 C 0.3885(5) 0.0966(5) 0.1114(3) 0.0499(14) Uani 1 1 d . . . . .
H2 H 0.450620 0.091029 0.076253 0.060 Uiso 1 1 calc R U . . .
C16 C 0.4216(5) 0.3069(5) 0.1476(3) 0.0500(13) Uani 1 1 d . . . . .
H16A H 0.346139 0.362445 0.150443 0.060 Uiso 1 1 calc R U . . .
H16B H 0.453516 0.310881 0.099745 0.060 Uiso 1 1 calc R U . . .
C20 C 0.7452(5) 0.3938(5) 0.3973(3) 0.0538(14) Uani 1 1 d . . . . .
C32 C 0.1433(5) 0.3819(5) 0.2086(3) 0.0534(14) Uani 1 1 d . . . . .
F3 F 0.5821(7) 0.7000(6) 0.1696(3) 0.144(2) Uani 1 1 d . . . . .
C17 C 0.5466(5) 0.3412(5) 0.2829(3) 0.0516(13) Uani 1 1 d . . . . .
C19 C 0.7741(5) 0.3906(6) 0.2643(3) 0.0591(15) Uani 1 1 d . . . . .
H19 H 0.875579 0.414965 0.274226 0.071 Uiso 1 1 calc R U . . .
C25 C 0.7181(5) 0.4944(5) 0.4354(3) 0.0549(14) Uani 1 1 d . . . . .
C3 C 0.3154(5) 0.0092(5) 0.1331(3) 0.0528(14) Uani 1 1 d . . . . .
H3 H 0.316460 -0.068901 0.116635 0.063 Uiso 1 1 calc R U . . .
C18 C 0.6872(5) 0.3653(5) 0.1968(3) 0.0591(15) Uani 1 1 d . . . . .
H18 H 0.715280 0.366334 0.150026 0.071 Uiso 1 1 calc R U . . .
C24 C 0.7739(6) 0.5121(5) 0.5129(3) 0.0595(15) Uani 1 1 d . . . . .
H24 H 0.757552 0.579994 0.540898 0.071 Uiso 1 1 calc R U . . .
C5 C -0.0037(6) -0.0354(5) 0.1855(4) 0.0591(15) Uani 1 1 d . . . . .
C26 C 0.6336(5) 0.5854(6) 0.3957(3) 0.0590(15) Uani 1 1 d . . . . .
H26 H 0.563140 0.545350 0.351487 0.071 Uiso 1 1 calc R U . . .
C37 C 0.0357(5) 0.3579(5) 0.1436(3) 0.0595(15) Uani 1 1 d . . . . .
H37 H -0.001191 0.282024 0.127148 0.071 Uiso 1 1 calc R U . . .
C21 C 0.8289(6) 0.3100(6) 0.4315(3) 0.0651(16) Uani 1 1 d . . . . .
C23 C 0.8524(6) 0.4299(6) 0.5477(3) 0.0680(18) Uani 1 1 d . . . . .
H23 H 0.888741 0.441424 0.600024 0.082 Uiso 1 1 calc R U . . .
C22 C 0.8789(6) 0.3327(6) 0.5088(4) 0.0710(18) Uani 1 1 d . . . . .
H22 H 0.933307 0.278127 0.534956 0.085 Uiso 1 1 calc R U . . .
C9 C 0.2078(7) -0.0493(5) 0.2878(3) 0.0629(15) Uani 1 1 d . . . . .
C10 C 0.3686(7) -0.0244(7) 0.3234(4) 0.0766(19) Uani 1 1 d . . . . .
H10 H 0.402983 0.047933 0.307082 0.092 Uiso 1 1 calc R U . . .
C13 C -0.0684(6) 0.0009(6) 0.1098(4) 0.0717(19) Uani 1 1 d . . . . .
H13 H 0.004415 0.056711 0.097695 0.086 Uiso 1 1 calc R U . . .
C33 C 0.1892(7) 0.4936(6) 0.2339(4) 0.0741(19) Uani 1 1 d . . . . .
H33 H 0.258880 0.511086 0.279527 0.089 Uiso 1 1 calc R U . . .
C29 C 0.8667(8) 0.2039(6) 0.3870(4) 0.091(3) Uani 1 1 d . . . . .
H29 H 0.866001 0.221784 0.335054 0.110 Uiso 1 1 calc R U . . .
C6 C -0.0900(7) -0.1032(6) 0.2195(5) 0.080(2) Uani 1 1 d . . . . .
H6 H -0.190669 -0.121820 0.197037 0.096 Uiso 1 1 calc R U . . .
C36 C -0.0179(7) 0.4446(7) 0.1025(4) 0.077(2) Uani 1 1 d . . . . .
H36 H -0.087823 0.427545 0.057006 0.093 Uiso 1 1 calc R U . . .
C38 C 0.5327(8) 0.6455(7) 0.1029(4) 0.080(2) Uani 1 1 d . . . . .
C28 C 0.7344(7) 0.6635(7) 0.3657(5) 0.089(2) Uani 1 1 d . . . . .
H28A H 0.675383 0.708516 0.330523 0.134 Uiso 1 1 calc R U . . .
H28B H 0.799022 0.618589 0.340128 0.134 Uiso 1 1 calc R U . . .
H28C H 0.794389 0.714010 0.407014 0.134 Uiso 1 1 calc R U . . .
C15 C -0.0882(7) -0.1024(7) 0.0505(4) 0.086(2) Uani 1 1 d . . . . .
H15A H 0.007157 -0.134722 0.050822 0.128 Uiso 1 1 calc R U . . .
H15B H -0.126829 -0.078862 0.001255 0.128 Uiso 1 1 calc R U . . .
H15C H -0.157422 -0.159445 0.061768 0.128 Uiso 1 1 calc R U . . .
C8 C 0.1168(9) -0.1160(7) 0.3191(4) 0.087(2) Uani 1 1 d . . . . .
H8 H 0.155974 -0.144070 0.364978 0.104 Uiso 1 1 calc R U . . .
C27 C 0.5425(8) 0.6506(7) 0.4419(4) 0.092(2) Uani 1 1 d . . . . .
H27A H 0.607051 0.704316 0.479560 0.138 Uiso 1 1 calc R U . . .
H27B H 0.489689 0.597992 0.466650 0.138 Uiso 1 1 calc R U . . .
H27C H 0.471383 0.691951 0.409664 0.138 Uiso 1 1 calc R U . . .
C35 C 0.0303(8) 0.5552(7) 0.1279(5) 0.093(2) Uani 1 1 d . . . . .
H35 H -0.008051 0.614451 0.100330 0.112 Uiso 1 1 calc R U . . .
C7 C -0.0292(10) -0.1434(8) 0.2858(5) 0.100(3) Uani 1 1 d . . . . .
H7 H -0.088188 -0.190182 0.308718 0.120 Uiso 1 1 calc R U . . .
C34 C 0.1349(8) 0.5804(7) 0.1936(5) 0.097(3) Uani 1 1 d . . . . .
H34 H 0.168944 0.656696 0.210799 0.116 Uiso 1 1 calc R U . . .
C30 C 1.0177(8) 0.1631(7) 0.4188(4) 0.097(3) Uani 1 1 d . . . . .
H30A H 1.093081 0.225238 0.423802 0.145 Uiso 1 1 calc R U . . .
H30B H 1.039222 0.099935 0.385272 0.145 Uiso 1 1 calc R U . . .
H30C H 1.017653 0.138083 0.467908 0.145 Uiso 1 1 calc R U . . .
C12 C 0.4558(9) -0.1203(8) 0.2945(5) 0.101(3) Uani 1 1 d . . . . .
H12A H 0.421807 -0.192289 0.308901 0.152 Uiso 1 1 calc R U . . .
H12B H 0.560988 -0.104648 0.316194 0.152 Uiso 1 1 calc R U . . .
H12C H 0.440083 -0.124754 0.240087 0.152 Uiso 1 1 calc R U . . .
C14 C -0.2134(7) 0.0585(7) 0.1081(5) 0.103(3) Uani 1 1 d . . . . .
H14A H -0.290393 0.002789 0.113517 0.154 Uiso 1 1 calc R U . . .
H14B H -0.242609 0.089961 0.060573 0.154 Uiso 1 1 calc R U . . .
H14C H -0.199880 0.119451 0.149176 0.154 Uiso 1 1 calc R U . . .
C11 C 0.3973(9) -0.0116(9) 0.4076(4) 0.111(3) Uani 1 1 d . . . . .
H11A H 0.336611 0.046427 0.424889 0.166 Uiso 1 1 calc R U . . .
H11B H 0.501620 0.010897 0.427678 0.166 Uiso 1 1 calc R U . . .
H11C H 0.372299 -0.083859 0.424799 0.166 Uiso 1 1 calc R U . . .
C31 C 0.7540(9) 0.1101(9) 0.3832(7) 0.170(6) Uani 1 1 d . . . . .
H31A H 0.763039 0.083373 0.432433 0.255 Uiso 1 1 calc R U . . .
H31B H 0.769023 0.047799 0.347122 0.255 Uiso 1 1 calc R U . . .
H31C H 0.655605 0.137056 0.367555 0.255 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O2 1.425(4) . ?
S1 O1 1.439(5) . ?
S1 O3 1.444(4) . ?
S1 C38 1.831(7) . ?
P2 C1 1.825(5) . ?
P2 C32 1.846(6) . ?
P2 P1 2.1561(18) . ?
P1 C17 1.802(6) . ?
N2 C1 1.321(7) . ?
N2 C3 1.399(6) . ?
N2 C4 1.463(7) . ?
N1 C2 1.369(7) . ?
N1 C1 1.376(6) . ?
N1 C16 1.450(7) . ?
N4 C17 1.377(6) . ?
N4 C19 1.392(7) . ?
N4 C20 1.452(7) . ?
N3 C17 1.364(7) . ?
N3 C18 1.394(6) . ?
N3 C16 1.453(6) . ?
F1 C38 1.338(9) . ?
F2 C38 1.292(9) . ?
C4 C5 1.393(7) . ?
C4 C9 1.396(8) . ?
C2 C3 1.353(8) . ?
C2 H2 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C20 C25 1.387(8) . ?
C20 C21 1.412(9) . ?
C32 C33 1.384(9) . ?
C32 C37 1.394(8) . ?
F3 C38 1.315(8) . ?
C19 C18 1.338(7) . ?
C19 H19 0.9500 . ?
C25 C24 1.409(7) . ?
C25 C26 1.526(9) . ?
C3 H3 0.9500 . ?
C18 H18 0.9500 . ?
C24 C23 1.378(9) . ?
C24 H24 0.9500 . ?
C5 C6 1.389(9) . ?
C5 C13 1.516(9) . ?
C26 C27 1.505(8) . ?
C26 C28 1.509(9) . ?
C26 H26 1.0000 . ?
C37 C36 1.390(9) . ?
C37 H37 0.9500 . ?
C21 C22 1.401(8) . ?
C21 C29 1.530(9) . ?
C23 C22 1.358(9) . ?
C23 H23 0.9500 . ?
C22 H22 0.9500 . ?
C9 C8 1.381(9) . ?
C9 C10 1.509(9) . ?
C10 C11 1.512(9) . ?
C10 C12 1.542(10) . ?
C10 H10 1.0000 . ?
C13 C14 1.535(9) . ?
C13 C15 1.541(9) . ?
C13 H13 1.0000 . ?
C33 C34 1.387(11) . ?
C33 H33 0.9500 . ?
C29 C31 1.483(12) . ?
C29 C30 1.527(9) . ?
C29 H29 1.0000 . ?
C6 C7 1.380(11) . ?
C6 H6 0.9500 . ?
C36 C35 1.376(11) . ?
C36 H36 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C8 C7 1.382(10) . ?
C8 H8 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C35 C34 1.389(10) . ?
C35 H35 0.9500 . ?
C7 H7 0.9500 . ?
C34 H34 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
O2 S1 O1 114.2(3) . . ?
O2 S1 O3 114.6(3) . . ?
O1 S1 O3 115.7(3) . . ?
O2 S1 C38 102.2(3) . . ?
O1 S1 C38 104.3(3) . . ?
O3 S1 C38 103.6(3) . . ?
C1 P2 C32 100.8(3) . . ?
C1 P2 P1 100.09(15) . . ?
C32 P2 P1 111.83(18) . . ?
C17 P1 P2 107.19(17) . . ?
C1 N2 C3 110.8(5) . . ?
C1 N2 C4 126.1(4) . . ?
C3 N2 C4 123.1(5) . . ?
C2 N1 C1 109.3(5) . . ?
C2 N1 C16 126.4(4) . . ?
C1 N1 C16 124.0(4) . . ?
C17 N4 C19 110.1(4) . . ?
C17 N4 C20 125.3(5) . . ?
C19 N4 C20 124.6(4) . . ?
C17 N3 C18 111.5(4) . . ?
C17 N3 C16 126.3(4) . . ?
C18 N3 C16 122.1(4) . . ?
N2 C1 N1 106.1(4) . . ?
N2 C1 P2 127.0(4) . . ?
N1 C1 P2 126.5(4) . . ?
C5 C4 C9 123.4(6) . . ?
C5 C4 N2 119.1(5) . . ?
C9 C4 N2 117.3(5) . . ?
C3 C2 N1 107.8(4) . . ?
C3 C2 H2 126.1 . . ?
N1 C2 H2 126.1 . . ?
N1 C16 N3 112.2(4) . . ?
N1 C16 H16A 109.2 . . ?
N3 C16 H16A 109.2 . . ?
N1 C16 H16B 109.2 . . ?
N3 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C25 C20 C21 123.6(5) . . ?
C25 C20 N4 118.6(5) . . ?
C21 C20 N4 117.8(5) . . ?
C33 C32 C37 118.9(6) . . ?
C33 C32 P2 121.2(5) . . ?
C37 C32 P2 119.5(5) . . ?
N3 C17 N4 104.0(4) . . ?
N3 C17 P1 137.0(4) . . ?
N4 C17 P1 119.0(4) . . ?
C18 C19 N4 108.1(4) . . ?
C18 C19 H19 125.9 . . ?
N4 C19 H19 125.9 . . ?
C20 C25 C24 117.9(6) . . ?
C20 C25 C26 122.0(5) . . ?
C24 C25 C26 120.1(5) . . ?
C2 C3 N2 105.9(5) . . ?
C2 C3 H3 127.1 . . ?
N2 C3 H3 127.1 . . ?
C19 C18 N3 106.2(5) . . ?
C19 C18 H18 126.9 . . ?
N3 C18 H18 126.9 . . ?
C23 C24 C25 119.3(6) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C6 C5 C4 118.0(6) . . ?
C6 C5 C13 119.4(5) . . ?
C4 C5 C13 122.5(5) . . ?
C27 C26 C28 111.5(7) . . ?
C27 C26 C25 113.7(5) . . ?
C28 C26 C25 111.4(5) . . ?
C27 C26 H26 106.6 . . ?
C28 C26 H26 106.6 . . ?
C25 C26 H26 106.6 . . ?
C36 C37 C32 120.3(6) . . ?
C36 C37 H37 119.9 . . ?
C32 C37 H37 119.9 . . ?
C22 C21 C20 115.2(6) . . ?
C22 C21 C29 122.4(6) . . ?
C20 C21 C29 122.3(5) . . ?
C22 C23 C24 121.5(6) . . ?
C22 C23 H23 119.2 . . ?
C24 C23 H23 119.2 . . ?
C23 C22 C21 122.4(7) . . ?
C23 C22 H22 118.8 . . ?
C21 C22 H22 118.8 . . ?
C8 C9 C4 116.1(6) . . ?
C8 C9 C10 121.3(6) . . ?
C4 C9 C10 122.6(6) . . ?
C9 C10 C11 113.0(6) . . ?
C9 C10 C12 108.3(6) . . ?
C11 C10 C12 110.6(7) . . ?
C9 C10 H10 108.3 . . ?
C11 C10 H10 108.3 . . ?
C12 C10 H10 108.3 . . ?
C5 C13 C14 112.9(6) . . ?
C5 C13 C15 109.2(6) . . ?
C14 C13 C15 111.2(5) . . ?
C5 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C32 C33 C34 120.9(7) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C31 C29 C30 108.4(7) . . ?
C31 C29 C21 110.4(8) . . ?
C30 C29 C21 113.5(5) . . ?
C31 C29 H29 108.1 . . ?
C30 C29 H29 108.1 . . ?
C21 C29 H29 108.1 . . ?
C7 C6 C5 119.9(7) . . ?
C7 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C35 C36 C37 120.0(7) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
F2 C38 F3 110.0(8) . . ?
F2 C38 F1 107.9(7) . . ?
F3 C38 F1 106.6(6) . . ?
F2 C38 S1 112.5(5) . . ?
F3 C38 S1 109.8(5) . . ?
F1 C38 S1 109.8(6) . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C9 C8 C7 122.1(7) . . ?
C9 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C36 C35 C34 120.2(8) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 H35 119.9 . . ?
C6 C7 C8 120.4(7) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C33 C34 C35 119.6(8) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_refine_diff_density_max         0.475
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.072



#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Dichloromethane/Pentane'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
####################################################################### 
# 
# 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_compound_8[OTf]
_database_code_depnum_ccdc_archive 'CCDC 1866469'
_audit_update_record             
;
2018-09-07 deposited with the CCDC.
2018-11-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT214_compound_8[OTf]     
;
PROBLEM: Atom O1        (Anion/Solvent) ADP max/min Ratio        5.8 prolat
RESPONSE: Due to disorder in the triflate anion that has been modeled. Not essential for the structure of the main cation.
;
# Added during the CSD deposition process: Friday 07 September 2018 11:57 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          138
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H53 F3 N5 O3 P S Si'
_chemical_formula_weight         872.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   20.7909(2)
_cell_length_b                   9.61130(10)
_cell_length_c                   23.6415(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.5340(10)
_cell_angle_gamma                90
_cell_volume                     4551.66(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.00(10)
_cell_measurement_reflns_used    9844
_cell_measurement_theta_min      3.8640
_cell_measurement_theta_max      73.4200

_exptl_crystal_description       rhomb
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             1840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.693
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.69744
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43c (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.744
_oxdiff_exptl_absorpt_empirical_full_max 1.804
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150.00(10)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5435
_diffrn_reflns_number            17708
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.517
_diffrn_reflns_theta_max         69.992
_diffrn_reflns_theta_full        69.992
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8607
_reflns_number_gt                7677
_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       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43c (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0709P)²+4.9396P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8607
_refine_ls_number_parameters     583
_refine_ls_number_restraints     19
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0550
_refine_ls_wR_factor_ref         0.1486
_refine_ls_wR_factor_gt          0.1425
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.056
_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
Si1 Si 0.48229(3) 0.59333(6) 0.75509(2) 0.02052(14) Uani 1 1 d . . . . .
P1 P 0.38125(3) 0.51553(7) 0.71342(3) 0.03064(15) Uani 1 1 d . . . . .
S1 S 0.40899(9) 0.71955(11) 0.48865(5) 0.0363(3) Uani 0.704(4) 1 d . . P A 1
N2 N 0.60362(8) 0.41004(18) 0.77799(7) 0.0220(4) Uani 1 1 d . . . . .
N4 N 0.33557(8) 0.33693(19) 0.62165(7) 0.0245(4) Uani 1 1 d . . . . .
N1 N 0.54946(8) 0.43106(18) 0.68729(7) 0.0210(3) Uani 1 1 d . . . . .
N3 N 0.43791(8) 0.39057(18) 0.62576(7) 0.0221(4) Uani 1 1 d . . . . .
C1 C 0.54928(10) 0.4702(2) 0.74223(9) 0.0205(4) Uani 1 1 d . . . . .
C4 C 0.62665(10) 0.4251(2) 0.84138(9) 0.0235(4) Uani 1 1 d . . . . .
C3 C 0.63798(10) 0.3352(2) 0.74546(10) 0.0267(4) Uani 1 1 d . . . . .
H3 H 0.678079 0.284255 0.760436 0.032 Uiso 1 1 calc R U . . .
C16 C 0.49781(10) 0.4726(2) 0.63453(9) 0.0227(4) Uani 1 1 d . . . . .
H16A H 0.486703 0.571878 0.637885 0.027 Uiso 1 1 calc R U . . .
H16B H 0.515572 0.462612 0.599843 0.027 Uiso 1 1 calc R U . . .
C20 C 0.26877(10) 0.3444(2) 0.62877(9) 0.0252(4) Uani 1 1 d . . . . .
C32 C 0.48774(10) 0.6110(2) 0.83524(9) 0.0246(4) Uani 1 1 d . . . . .
C2 C 0.60393(10) 0.3482(2) 0.68849(9) 0.0248(4) Uani 1 1 d . . . . .
H2 H 0.615244 0.308123 0.655693 0.030 Uiso 1 1 calc R U . . .
C17 C 0.38793(10) 0.4161(2) 0.65223(9) 0.0223(4) Uani 1 1 d . . . . .
C21 C 0.25075(11) 0.2517(2) 0.66741(10) 0.0295(5) Uani 1 1 d . . . . .
C25 C 0.22534(11) 0.4428(2) 0.59591(9) 0.0278(5) Uani 1 1 d . . . . .
C38 C 0.50424(10) 0.7649(2) 0.72711(9) 0.0253(4) Uani 1 1 d . . . . .
C5 C 0.60150(11) 0.3341(2) 0.87622(10) 0.0286(5) Uani 1 1 d . . . . .
F1 F 0.4657(2) 0.9420(5) 0.54365(17) 0.0860(13) Uani 0.704(4) 1 d . . P A 1
C9 C 0.67463(10) 0.5277(2) 0.86352(10) 0.0286(5) Uani 1 1 d . . . . .
C18 C 0.41686(11) 0.2949(2) 0.58033(9) 0.0282(5) Uani 1 1 d . . . . .
H18 H 0.442417 0.259595 0.555683 0.034 Uiso 1 1 calc R U . . .
C19 C 0.35341(11) 0.2621(2) 0.57810(9) 0.0295(5) Uani 1 1 d . . . . .
H19 H 0.325751 0.198855 0.551458 0.035 Uiso 1 1 calc R U . . .
C33 C 0.53080(11) 0.7089(3) 0.86952(10) 0.0313(5) Uani 1 1 d . . . . .
H33 H 0.558966 0.763120 0.852497 0.038 Uiso 1 1 calc R U . . .
C10 C 0.70574(11) 0.6152(2) 0.82417(11) 0.0324(5) Uani 1 1 d . . . . .
H10 H 0.677452 0.604412 0.782932 0.039 Uiso 1 1 calc R U . . .
C24 C 0.16005(11) 0.4441(3) 0.60146(11) 0.0330(5) Uani 1 1 d . . . . .
H24 H 0.128590 0.508202 0.579016 0.040 Uiso 1 1 calc R U . . .
C22 C 0.18518(11) 0.2602(3) 0.67224(11) 0.0333(5) Uani 1 1 d . . . . .
H22 H 0.171304 0.200591 0.698779 0.040 Uiso 1 1 calc R U . . .
C23 C 0.14074(11) 0.3534(3) 0.63920(11) 0.0339(5) Uani 1 1 d . . . . .
H23 H 0.096125 0.355627 0.642285 0.041 Uiso 1 1 calc R U . . .
C13 C 0.55439(12) 0.2160(3) 0.84969(11) 0.0350(5) Uani 1 1 d . . . . .
H13 H 0.526202 0.247765 0.810624 0.042 Uiso 1 1 calc R U . . .
C39 C 0.55923(12) 0.7882(3) 0.70575(12) 0.0361(5) Uani 1 1 d . . . . .
H39 H 0.591273 0.716271 0.708465 0.043 Uiso 1 1 calc R U . . .
C37 C 0.44684(12) 0.5337(3) 0.86140(10) 0.0318(5) Uani 1 1 d . . . . .
H37 H 0.417597 0.465849 0.839040 0.038 Uiso 1 1 calc R U . . .
C26 C 0.24616(12) 0.5447(3) 0.55498(10) 0.0344(5) Uani 1 1 d . . . . .
H26 H 0.295140 0.533074 0.559863 0.041 Uiso 1 1 calc R U . . .
C6 C 0.62511(12) 0.3523(3) 0.93673(10) 0.0371(5) Uani 1 1 d . . . . .
H6 H 0.609060 0.293812 0.962334 0.044 Uiso 1 1 calc R U . . .
C11 C 0.77505(12) 0.5579(3) 0.82677(12) 0.0385(6) Uani 1 1 d . . . . .
H11A H 0.805022 0.574667 0.865880 0.058 Uiso 1 1 calc R U . . .
H11B H 0.792604 0.604755 0.797214 0.058 Uiso 1 1 calc R U . . .
H11C H 0.771980 0.457719 0.818882 0.058 Uiso 1 1 calc R U . . .
N5 N 0.77848(15) 0.1589(3) 0.82129(13) 0.0666(8) Uani 1 1 d . . . . .
O2 O 0.4393(3) 0.7478(6) 0.44281(19) 0.091(2) Uani 0.704(4) 1 d . . P A 1
C8 C 0.69627(12) 0.5406(3) 0.92432(11) 0.0373(6) Uani 1 1 d . . . . .
H8 H 0.728392 0.609563 0.941266 0.045 Uiso 1 1 calc R U . . .
C29 C 0.29814(12) 0.1445(3) 0.70209(12) 0.0408(6) Uani 1 1 d . . . . .
H29 H 0.342639 0.158647 0.694291 0.049 Uiso 1 1 calc R U . . .
C40 C 0.56843(13) 0.9142(3) 0.68053(13) 0.0443(6) Uani 1 1 d . . . . .
H40 H 0.606293 0.927114 0.665826 0.053 Uiso 1 1 calc R U . . .
C36 C 0.44839(14) 0.5549(3) 0.91980(11) 0.0426(6) Uani 1 1 d . . . . .
H36 H 0.419664 0.502748 0.936971 0.051 Uiso 1 1 calc R U . . .
C34 C 0.53278(13) 0.7277(3) 0.92825(11) 0.0422(6) Uani 1 1 d . . . . .
H34 H 0.562763 0.793349 0.951313 0.051 Uiso 1 1 calc R U . . .
C14 C 0.59524(16) 0.0894(3) 0.83935(12) 0.0459(6) Uani 1 1 d . . . . .
H14A H 0.625306 0.117737 0.815827 0.069 Uiso 1 1 calc R U . . .
H14B H 0.564887 0.016973 0.818429 0.069 Uiso 1 1 calc R U . . .
H14C H 0.621515 0.052984 0.877215 0.069 Uiso 1 1 calc R U . . .
C45 C 0.81063(17) 0.1612(3) 0.86703(13) 0.0504(7) Uani 1 1 d . . . . .
C7 C 0.67175(13) 0.4548(3) 0.96016(11) 0.0420(6) Uani 1 1 d . . . . .
H7 H 0.686909 0.465727 1.001549 0.050 Uiso 1 1 calc R U . . .
C41 C 0.52380(14) 1.0197(3) 0.67659(13) 0.0449(6) Uani 1 1 d . . . . .
H41 H 0.529191 1.104394 0.657643 0.054 Uiso 1 1 calc R U . . .
C12 C 0.70991(14) 0.7704(3) 0.83878(15) 0.0502(7) Uani 1 1 d . . . . .
H12A H 0.665057 0.806330 0.836029 0.075 Uiso 1 1 calc R U . . .
H12B H 0.729014 0.820191 0.810921 0.075 Uiso 1 1 calc R U . . .
H12C H 0.738324 0.784271 0.878739 0.075 Uiso 1 1 calc R U . . .
C35 C 0.49150(15) 0.6515(3) 0.95303(11) 0.0470(7) Uani 1 1 d . . . . .
H35 H 0.492622 0.665197 0.993080 0.056 Uiso 1 1 calc R U . . .
C15 C 0.50772(15) 0.1730(3) 0.88666(14) 0.0498(7) Uani 1 1 d . . . . .
H15A H 0.533748 0.129925 0.923199 0.075 Uiso 1 1 calc R U . . .
H15B H 0.474828 0.106190 0.864637 0.075 Uiso 1 1 calc R U . . .
H15C H 0.484606 0.255347 0.895861 0.075 Uiso 1 1 calc R U . . .
C43 C 0.46106(15) 0.8764(3) 0.72490(15) 0.0513(7) Uani 1 1 d . . . . .
H43 H 0.423823 0.866059 0.740654 0.062 Uiso 1 1 calc R U . . .
C27 C 0.20985(17) 0.5119(4) 0.49117(12) 0.0540(8) Uani 1 1 d . . . . .
H27A H 0.219315 0.415680 0.482216 0.081 Uiso 1 1 calc R U . . .
H27B H 0.225284 0.575363 0.465122 0.081 Uiso 1 1 calc R U . . .
H27C H 0.161669 0.523487 0.485241 0.081 Uiso 1 1 calc R U . . .
C31 C 0.30710(18) 0.1604(4) 0.76800(14) 0.0659(9) Uani 1 1 d . . . . .
H31A H 0.319477 0.256649 0.779684 0.099 Uiso 1 1 calc R U . . .
H31B H 0.342399 0.097489 0.789339 0.099 Uiso 1 1 calc R U . . .
H31C H 0.265160 0.137257 0.777292 0.099 Uiso 1 1 calc R U . . .
C28 C 0.23378(19) 0.6945(3) 0.57001(15) 0.0572(8) Uani 1 1 d . . . . .
H28A H 0.185905 0.708699 0.565047 0.086 Uiso 1 1 calc R U . . .
H28B H 0.249267 0.757616 0.543853 0.086 Uiso 1 1 calc R U . . .
H28C H 0.258191 0.713796 0.610821 0.086 Uiso 1 1 calc R U . . .
C42 C 0.47125(17) 1.0024(3) 0.70017(17) 0.0633(9) Uani 1 1 d . . . . .
H42 H 0.441341 1.077423 0.699646 0.076 Uiso 1 1 calc R U . . .
C44 C 0.4064(3) 0.8959(8) 0.5175(3) 0.0649(16) Uani 0.704(4) 1 d . . P A 1
F3 F 0.3784(4) 0.8965(7) 0.5616(4) 0.182(4) Uani 0.704(4) 1 d . . P A 1
C30 C 0.27417(19) -0.0009(3) 0.6817(2) 0.0727(11) Uani 1 1 d . . . . .
H30A H 0.230351 -0.016973 0.688675 0.109 Uiso 1 1 calc R U . . .
H30B H 0.306088 -0.069513 0.703705 0.109 Uiso 1 1 calc R U . . .
H30C H 0.270577 -0.010053 0.639732 0.109 Uiso 1 1 calc R U . . .
O3 O 0.3414(2) 0.6873(5) 0.4648(2) 0.1001(17) Uani 0.704(4) 1 d . . P A 1
F2 F 0.3772(4) 0.9788(5) 0.4819(3) 0.199(4) Uani 0.704(4) 1 d . . P A 1
C46 C 0.8549(3) 0.1695(5) 0.92613(16) 0.1020(17) Uani 1 1 d . . . . .
H46A H 0.900732 0.185943 0.923997 0.153 Uiso 1 1 calc R U . . .
H46B H 0.853070 0.081820 0.946823 0.153 Uiso 1 1 calc R U . . .
H46C H 0.840797 0.246133 0.947358 0.153 Uiso 1 1 calc R U . . .
O1 O 0.4377(6) 0.6426(6) 0.5370(3) 0.237(6) Uani 0.704(4) 1 d . . P A 1
S1A S 0.4349(2) 0.7035(3) 0.50248(16) 0.0411(9) Uiso 0.296(4) 1 d D . P A 2
F2A F 0.3444(3) 0.8989(8) 0.5003(3) 0.0616(19) Uiso 0.296(4) 1 d D . P A 2
O2A O 0.5030(3) 0.6980(9) 0.5332(3) 0.070(3) Uiso 0.296(4) 1 d D . P A 2
O1A O 0.3936(4) 0.5997(9) 0.5175(4) 0.085(3) Uiso 0.296(4) 1 d D . P A 2
F1A F 0.4434(5) 0.9672(10) 0.5246(5) 0.085(4) Uiso 0.296(4) 1 d D . P A 2
C44A C 0.4061(5) 0.8559(9) 0.5285(4) 0.036(3) Uiso 0.296(4) 1 d D . P A 2
O3A O 0.4217(6) 0.7298(14) 0.4404(3) 0.099(6) Uiso 0.296(4) 1 d D . P A 2
F3A F 0.4045(4) 0.8338(8) 0.5827(3) 0.067(2) Uiso 0.296(4) 1 d D . P A 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
Si1 C32 1.875(2) . ?
Si1 C38 1.878(2) . ?
Si1 C1 1.913(2) . ?
Si1 P1 2.1987(7) . ?
P1 C17 1.770(2) . ?
S1 O1 1.357(4) . ?
S1 O3 1.402(4) . ?
S1 O2 1.419(4) . ?
S1 C44 1.833(7) . ?
N2 C1 1.347(3) . ?
N2 C3 1.383(3) . ?
N2 C4 1.453(3) . ?
N4 C17 1.366(3) . ?
N4 C19 1.386(3) . ?
N4 C20 1.445(3) . ?
N1 C1 1.353(3) . ?
N1 C2 1.379(3) . ?
N1 C16 1.467(3) . ?
N3 C17 1.371(3) . ?
N3 C18 1.393(3) . ?
N3 C16 1.441(3) . ?
C4 C5 1.395(3) . ?
C4 C9 1.401(3) . ?
C3 C2 1.349(3) . ?
C3 H3 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C20 C25 1.392(3) . ?
C20 C21 1.397(3) . ?
C32 C37 1.392(3) . ?
C32 C33 1.398(3) . ?
C2 H2 0.9500 . ?
C21 C22 1.401(3) . ?
C21 C29 1.508(3) . ?
C25 C24 1.398(3) . ?
C25 C26 1.519(3) . ?
C38 C39 1.386(3) . ?
C38 C43 1.390(3) . ?
C5 C6 1.393(3) . ?
C5 C13 1.521(3) . ?
F1 C44 1.300(6) . ?
C9 C8 1.392(3) . ?
C9 C10 1.520(3) . ?
C18 C19 1.344(3) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C33 C34 1.390(3) . ?
C33 H33 0.9500 . ?
C10 C11 1.528(3) . ?
C10 C12 1.529(3) . ?
C10 H10 1.0000 . ?
C24 C23 1.382(3) . ?
C24 H24 0.9500 . ?
C22 C23 1.371(4) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C13 C15 1.526(4) . ?
C13 C14 1.540(4) . ?
C13 H13 1.0000 . ?
C39 C40 1.386(4) . ?
C39 H39 0.9500 . ?
C37 C36 1.387(3) . ?
C37 H37 0.9500 . ?
C26 C28 1.522(4) . ?
C26 C27 1.528(4) . ?
C26 H26 1.0000 . ?
C6 C7 1.389(4) . ?
C6 H6 0.9500 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
N5 C45 1.109(4) . ?
C8 C7 1.375(4) . ?
C8 H8 0.9500 . ?
C29 C30 1.518(4) . ?
C29 C31 1.527(4) . ?
C29 H29 1.0000 . ?
C40 C41 1.361(4) . ?
C40 H40 0.9500 . ?
C36 C35 1.380(4) . ?
C36 H36 0.9500 . ?
C34 C35 1.373(4) . ?
C34 H34 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C45 C46 1.455(5) . ?
C7 H7 0.9500 . ?
C41 C42 1.363(4) . ?
C41 H41 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C35 H35 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C43 C42 1.385(4) . ?
C43 H43 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C42 H42 0.9500 . ?
C44 F2 1.200(9) . ?
C44 F3 1.323(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
S1A O2A 1.409(7) . ?
S1A O1A 1.422(7) . ?
S1A O3A 1.442(7) . ?
S1A C44A 1.756(8) . ?
F2A C44A 1.342(8) . ?
F1A C44A 1.339(8) . ?
C44A F3A 1.307(8) . ?

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
C32 Si1 C38 108.77(10) . . ?
C32 Si1 C1 111.54(9) . . ?
C38 Si1 C1 103.37(9) . . ?
C32 Si1 P1 105.99(7) . . ?
C38 Si1 P1 115.71(7) . . ?
C1 Si1 P1 111.55(7) . . ?
C17 P1 Si1 105.98(7) . . ?
O1 S1 O3 112.7(5) . . ?
O1 S1 O2 124.2(6) . . ?
O3 S1 O2 109.7(3) . . ?
O1 S1 C44 103.9(4) . . ?
O3 S1 C44 103.2(3) . . ?
O2 S1 C44 99.8(4) . . ?
C1 N2 C3 110.22(17) . . ?
C1 N2 C4 126.43(17) . . ?
C3 N2 C4 123.27(17) . . ?
C17 N4 C19 110.40(17) . . ?
C17 N4 C20 124.44(17) . . ?
C19 N4 C20 124.70(17) . . ?
C1 N1 C2 110.75(17) . . ?
C1 N1 C16 123.43(17) . . ?
C2 N1 C16 125.81(17) . . ?
C17 N3 C18 110.51(17) . . ?
C17 N3 C16 124.59(17) . . ?
C18 N3 C16 123.58(17) . . ?
N2 C1 N1 105.39(16) . . ?
N2 C1 Si1 133.63(15) . . ?
N1 C1 Si1 120.93(15) . . ?
C5 C4 C9 124.2(2) . . ?
C5 C4 N2 118.33(19) . . ?
C9 C4 N2 117.39(19) . . ?
C2 C3 N2 107.22(18) . . ?
C2 C3 H3 126.4 . . ?
N2 C3 H3 126.4 . . ?
N3 C16 N1 112.40(16) . . ?
N3 C16 H16A 109.1 . . ?
N1 C16 H16A 109.1 . . ?
N3 C16 H16B 109.1 . . ?
N1 C16 H16B 109.1 . . ?
H16A C16 H16B 107.9 . . ?
C25 C20 C21 123.4(2) . . ?
C25 C20 N4 117.95(19) . . ?
C21 C20 N4 118.64(19) . . ?
C37 C32 C33 118.3(2) . . ?
C37 C32 Si1 121.44(17) . . ?
C33 C32 Si1 120.16(17) . . ?
C3 C2 N1 106.41(18) . . ?
C3 C2 H2 126.8 . . ?
N1 C2 H2 126.8 . . ?
N4 C17 N3 104.63(17) . . ?
N4 C17 P1 120.51(15) . . ?
N3 C17 P1 134.80(15) . . ?
C20 C21 C22 117.0(2) . . ?
C20 C21 C29 122.7(2) . . ?
C22 C21 C29 120.3(2) . . ?
C20 C25 C24 117.0(2) . . ?
C20 C25 C26 122.7(2) . . ?
C24 C25 C26 120.2(2) . . ?
C39 C38 C43 116.7(2) . . ?
C39 C38 Si1 124.89(17) . . ?
C43 C38 Si1 118.36(18) . . ?
C6 C5 C4 116.3(2) . . ?
C6 C5 C13 121.9(2) . . ?
C4 C5 C13 121.7(2) . . ?
C8 C9 C4 116.7(2) . . ?
C8 C9 C10 120.7(2) . . ?
C4 C9 C10 122.5(2) . . ?
C19 C18 N3 106.71(19) . . ?
C19 C18 H18 126.6 . . ?
N3 C18 H18 126.6 . . ?
C18 C19 N4 107.73(19) . . ?
C18 C19 H19 126.1 . . ?
N4 C19 H19 126.1 . . ?
C34 C33 C32 120.6(2) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C9 C10 C11 109.1(2) . . ?
C9 C10 C12 114.1(2) . . ?
C11 C10 C12 110.3(2) . . ?
C9 C10 H10 107.7 . . ?
C11 C10 H10 107.7 . . ?
C12 C10 H10 107.7 . . ?
C23 C24 C25 120.8(2) . . ?
C23 C24 H24 119.6 . . ?
C25 C24 H24 119.6 . . ?
C23 C22 C21 120.9(2) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.8(2) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C5 C13 C15 113.8(2) . . ?
C5 C13 C14 109.5(2) . . ?
C15 C13 C14 109.8(2) . . ?
C5 C13 H13 107.8 . . ?
C15 C13 H13 107.8 . . ?
C14 C13 H13 107.8 . . ?
C40 C39 C38 121.3(2) . . ?
C40 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C36 C37 C32 120.6(2) . . ?
C36 C37 H37 119.7 . . ?
C32 C37 H37 119.7 . . ?
C25 C26 C28 111.5(2) . . ?
C25 C26 C27 110.2(2) . . ?
C28 C26 C27 110.9(2) . . ?
C25 C26 H26 108.0 . . ?
C28 C26 H26 108.0 . . ?
C27 C26 H26 108.0 . . ?
C7 C6 C5 121.0(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C8 C9 120.8(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C21 C29 C30 110.2(2) . . ?
C21 C29 C31 111.7(2) . . ?
C30 C29 C31 110.8(3) . . ?
C21 C29 H29 108.0 . . ?
C30 C29 H29 108.0 . . ?
C31 C29 H29 108.0 . . ?
C41 C40 C39 120.7(2) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C35 C36 C37 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C35 C34 C33 120.2(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N5 C45 C46 177.1(4) . . ?
C8 C7 C6 120.9(2) . . ?
C8 C7 H7 119.5 . . ?
C6 C7 H7 119.5 . . ?
C40 C41 C42 119.2(3) . . ?
C40 C41 H41 120.4 . . ?
C42 C41 H41 120.4 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C34 C35 C36 120.0(2) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C42 C43 C38 121.3(3) . . ?
C42 C43 H43 119.3 . . ?
C38 C43 H43 119.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C41 C42 C43 120.6(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
F2 C44 F1 110.1(7) . . ?
F2 C44 F3 107.6(7) . . ?
F1 C44 F3 100.7(6) . . ?
F2 C44 S1 114.4(5) . . ?
F1 C44 S1 111.9(5) . . ?
F3 C44 S1 111.1(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O2A S1A O1A 115.9(6) . . ?
O2A S1A O3A 115.0(6) . . ?
O1A S1A O3A 114.5(6) . . ?
O2A S1A C44A 103.9(5) . . ?
O1A S1A C44A 102.3(5) . . ?
O3A S1A C44A 102.7(7) . . ?
F3A C44A F1A 111.4(8) . . ?
F3A C44A F2A 105.4(7) . . ?
F1A C44A F2A 102.3(7) . . ?
F3A C44A S1A 108.0(6) . . ?
F1A C44A S1A 112.6(7) . . ?
F2A C44A S1A 116.9(7) . . ?

_refine_diff_density_max         0.948
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.059


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetonitrile'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
