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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_yuri18
_database_code_depnum_ccdc_archive 'CCDC 2416301'
loop_
_audit_author_name
_audit_author_address
'Bogoslavsky Benny'
;Hebrew University of Jerusalem
Israel
;
_audit_update_record             
;
2025-01-11 deposited with the CCDC.	2025-02-09 downloaded from the CCDC.
;
_audit_creation_date             2024-11-20
_audit_creation_method           
;
Olex2 1.5-ac6-020
(compiled 2024.02.14 svn.r2f8d729c for Rigaku Oxford Diffraction, GUI svn.r6966)
;
_shelx_SHELXL_version_number     2018/3

# start Validation Reply Form
_vrf_PLAT220_yuri18              
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.4 Ratio 
RESPONSE: It?s due to disorder of the t-Bu group.
;
# end Validation Reply Form


_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H49 O P2 S, C F3 O3 S, 0.5(C7)'
_chemical_formula_sum            'C56.50 H49 F3 O4 P2 S2'
_chemical_formula_weight         975.01
_chemical_melting_point          ?
_chemical_oxdiff_formula         C56H3F3O4P2S2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0296(3)
_cell_length_b                   12.2752(3)
_cell_length_c                   22.7212(6)
_cell_angle_alpha                80.179(2)
_cell_angle_beta                 80.228(2)
_cell_angle_gamma                67.613(3)
_cell_volume                     2531.68(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12975
_cell_measurement_temperature    200.0(1)
_cell_measurement_theta_max      31.1080
_cell_measurement_theta_min      2.2700
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.938
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.141a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1018
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 1 -31 0.0206
-1 -1 31 0.0187
1 -16 -4 0.0488
-11 5 -4 0.0876
7 17 8 0.0845
1 16 5 0.0786
13 11 9 0.1195
5 8 30 0.0562
5 -12 -11 0.0486

_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.039
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
1.2667 1.3379 -30.5356 -0.1306 -0.9914 0.0089
-1.2667 -1.3379 30.5356 0.1306 0.9914 -0.0089
0.7582 -15.6162 -4.4292 0.5249 -0.0685 -0.8484
-11.0423 4.8155 -3.5424 0.2835 -0.0381 0.9582
6.9478 17.1154 8.3869 -0.8959 0.1176 0.4285
0.6569 16.2757 5.2734 -0.6067 0.0793 0.7909
13.3672 11.1842 9.4889 -0.9491 0.1252 -0.2889
5.0645 8.1963 30.2345 -0.4758 0.8763 0.0754
5.3411 -11.5037 -10.6969 0.1803 -0.3304 -0.9265

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.778
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            34010
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.778
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.017
_diffrn_reflns_theta_min         2.211
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.778
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -9.00  33.00   0.50  105.00    --    2.63 -99.00-120.00   84
  2  ω    -62.00  10.00   0.50  105.00    --    2.63 -37.00 120.00  144
  3  ω    -70.00   5.00   0.50  105.00    --    2.63 -19.00   0.00  150
  4  ω    -66.00   1.00   0.50  105.00    --    2.63 -19.00-120.00  134
  5  ω    -23.00   4.00   0.50  105.00    --    2.63 -99.00   0.00   54
  6  ω    -55.00 -28.00   0.50  105.00    --    2.63 -57.00-120.00   54
  7  ω    -20.00  20.00   0.50  105.00    --   -4.03 -99.00  60.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0416468000
_diffrn_orient_matrix_UB_12      -0.0359139000
_diffrn_orient_matrix_UB_13      0.0009742000
_diffrn_orient_matrix_UB_21      -0.0089965000
_diffrn_orient_matrix_UB_22      -0.0050918000
_diffrn_orient_matrix_UB_23      0.0318708000
_diffrn_orient_matrix_UB_31      -0.0641326000
_diffrn_orient_matrix_UB_32      0.0514116000
_diffrn_orient_matrix_UB_33      -0.0007007000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9615
_reflns_number_total             12574
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.141a 64-bit (release 04-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.141a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac6-020 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     678
_refine_ls_number_reflns         12574
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0701P)²+0.6391P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1240
_refine_ls_wR_factor_ref         0.1322
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C7T-C1T
 1.51 with sigma of 0.02
 C1T-C6T = C1T-C2T = C5T-C4T
 1.39 with sigma of 0.02
 C6T-C5T = C4T-C3T = C3T-C2T
 1.38 with sigma of 0.02
 C7T-C6T = C7T-C2T
 2.52 with sigma of 0.04
 C1T-C5T
 2.42 with sigma of 0.04
 C1T-C3T
 2.41 with sigma of 0.04
 C6T-C4T
 2.39 with sigma of 0.04
 C5T-C3T = C4T-C2T
 2.4 with sigma of 0.04
 C1T-C6T \\sim C6T-C5T \\sim C5T-C4T \\sim C4T-C3T \\sim C3T-C2T \\sim C2T-C1T
 with sigma of 0.02
 C1T-C3T \\sim C1T-C5T \\sim C2T-C4T \\sim C6T-C2T \\sim C5T-C3T \\sim C6T-C4T
 with sigma of 0.04
 C7T-C2T \\sim C7T-C6T
 with sigma of 0.04
3. Restrained planarity
 C1T, C2T, C3T, C4T, C5T, C6T, C7T
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C1T \\sim C2T \\sim C3T \\sim C4T \\sim C5T \\sim C6T \\sim C7T: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C1T, C2T, C3T, C4T, C5T, C6T, C7T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C21B)=Sof(H21D)=Sof(H21E)=Sof(H21F)=Sof(C22B)=Sof(H22D)=Sof(H22E)=
 Sof(H22F)=Sof(C23B)=Sof(H23D)=Sof(H23E)=Sof(H23F)=1-FVAR(1)
 Sof(C21A)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C22A)=Sof(H22A)=Sof(H22B)=
 Sof(H22C)=Sof(C23A)=Sof(H23A)=Sof(H23B)=Sof(H23C)=FVAR(1)
 Fixed Sof: C1T(0.5) C2T(0.5) C3T(0.5) C4T(0.5) C5T(0.5) C6T(0.5) C7T(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C9(H9), C11(H11), C15(H15), C16(H16), C17(H17), C18(H18),
 C30(H30), C31(H31), C32(H32), C33(H33), C34(H34), C36(H36), C37(H37), C38(H38),
  C39(H39), C40(H40), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46),
 C48(H48), C49(H49), C50(H50), C51(H51), C52(H52)
7.b Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C21A(H21A,H21B,H21C), C22A(H22A,H22B,H22C), C23A(H23A,H23B,H23C),
 C21B(H21D,H21E,H21F), C22B(H22D,H22E,H22F), C23B(H23D,H23E,H23F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.41498(4) 0.82205(3) 0.72558(2) 0.02299(10) Uani 1 1 d . . . . .
P1 P 0.64035(4) 0.79970(4) 0.60210(2) 0.02568(10) Uani 1 1 d . . . . .
P2 P 0.60889(4) 0.60860(4) 0.81406(2) 0.02792(11) Uani 1 1 d . . . . .
O1 O -0.02208(12) 0.85731(11) 0.71825(5) 0.0281(3) Uani 1 1 d . . . . .
C1 C 0.36129(17) 0.81157(14) 0.65642(7) 0.0228(3) Uani 1 1 d . . . . .
C2 C 0.46040(17) 0.78961(14) 0.60471(7) 0.0250(3) Uani 1 1 d . . . . .
C3 C 0.40858(19) 0.77372(16) 0.55503(8) 0.0304(4) Uani 1 1 d . . . . .
H3 H 0.471718 0.760387 0.518592 0.037 Uiso 1 1 calc R U . . .
C4 C 0.26735(19) 0.77656(18) 0.55650(8) 0.0325(4) Uani 1 1 d . . . . .
C5 C 0.17266(18) 0.80102(16) 0.60934(8) 0.0291(4) Uani 1 1 d . . . . .
H5 H 0.076194 0.803733 0.610913 0.035 Uiso 1 1 calc R U . . .
C6 C 0.21753(17) 0.82136(14) 0.65943(7) 0.0241(3) Uani 1 1 d . . . . .
C7 C 0.12073(16) 0.84944(14) 0.71948(7) 0.0239(3) Uani 1 1 d . . . . .
C8 C 0.19220(17) 0.74538(14) 0.76590(7) 0.0226(3) Uani 1 1 d . . . . .
C9 C 0.12395(17) 0.67434(14) 0.80109(7) 0.0248(3) Uani 1 1 d . . . . .
H9 H 0.025803 0.688181 0.797222 0.030 Uiso 1 1 calc R U . . .
C10 C 0.19878(17) 0.58147(14) 0.84270(7) 0.0246(3) Uani 1 1 d . . . . .
C11 C 0.34206(18) 0.56359(15) 0.84813(7) 0.0261(3) Uani 1 1 d . . . . .
H11 H 0.392095 0.501311 0.876542 0.031 Uiso 1 1 calc R U . . .
C12 C 0.41526(17) 0.63387(14) 0.81332(7) 0.0241(3) Uani 1 1 d . . . . .
C13 C 0.33672(17) 0.72293(14) 0.77239(7) 0.0226(3) Uani 1 1 d . . . . .
C14 C 0.27071(18) 0.95527(14) 0.74423(7) 0.0268(3) Uani 1 1 d . . . . .
C15 C 0.2990(2) 1.04177(16) 0.76565(8) 0.0353(4) Uani 1 1 d . . . . .
H15 H 0.395565 1.035532 0.767592 0.042 Uiso 1 1 calc R U . . .
C16 C 0.1804(3) 1.13850(17) 0.78428(10) 0.0443(5) Uani 1 1 d . . . . .
H16 H 0.194748 1.200813 0.798865 0.053 Uiso 1 1 calc R U . . .
C17 C 0.0414(2) 1.14390(17) 0.78156(10) 0.0432(5) Uani 1 1 d . . . . .
H17 H -0.038797 1.210112 0.794872 0.052 Uiso 1 1 calc R U . . .
C18 C 0.0154(2) 1.05556(16) 0.75998(8) 0.0348(4) Uani 1 1 d . . . . .
H18 H -0.081311 1.061413 0.758775 0.042 Uiso 1 1 calc R U . . .
C19 C 0.13153(18) 0.95862(14) 0.74016(7) 0.0268(3) Uani 1 1 d . . . . .
C20 C 0.2204(2) 0.7513(3) 0.50122(9) 0.0508(6) Uani 1 1 d . . . . .
C24 C 0.11948(18) 0.50413(15) 0.88118(7) 0.0284(4) Uani 1 1 d . . . . .
C25 C 0.0541(2) 0.45436(19) 0.84056(9) 0.0412(5) Uani 1 1 d . . . . .
H25A H -0.018233 0.519964 0.818767 0.062 Uiso 1 1 calc R U . . .
H25B H 0.007452 0.402169 0.865271 0.062 Uiso 1 1 calc R U . . .
H25C H 0.131187 0.409192 0.811721 0.062 Uiso 1 1 calc R U . . .
C26 C -0.0041(2) 0.58247(18) 0.92299(8) 0.0365(4) Uani 1 1 d . . . . .
H26A H 0.036942 0.611302 0.950526 0.055 Uiso 1 1 calc R U . . .
H26B H -0.059954 0.535842 0.946211 0.055 Uiso 1 1 calc R U . . .
H26C H -0.068065 0.650155 0.898855 0.055 Uiso 1 1 calc R U . . .
C27 C 0.2207(2) 0.39940(18) 0.91917(9) 0.0404(5) Uani 1 1 d . . . . .
H27A H 0.299545 0.349362 0.892643 0.061 Uiso 1 1 calc R U . . .
H27B H 0.165717 0.352539 0.942875 0.061 Uiso 1 1 calc R U . . .
H27C H 0.261555 0.429408 0.946271 0.061 Uiso 1 1 calc R U . . .
C28 C -0.1104(2) 0.95412(18) 0.67834(9) 0.0388(4) Uani 1 1 d . . . . .
H28A H -0.140034 0.921556 0.648477 0.058 Uiso 1 1 calc R U . . .
H28B H -0.053701 1.002187 0.657810 0.058 Uiso 1 1 calc R U . . .
H28C H -0.196802 1.003760 0.701894 0.058 Uiso 1 1 calc R U . . .
C29 C 0.65586(18) 0.48510(16) 0.87385(8) 0.0310(4) Uani 1 1 d . . . . .
C30 C 0.6839(2) 0.37407(18) 0.85655(10) 0.0432(5) Uani 1 1 d . . . . .
H30 H 0.678449 0.367142 0.816091 0.052 Uiso 1 1 calc R U . . .
C31 C 0.7197(3) 0.2739(2) 0.89815(12) 0.0567(6) Uani 1 1 d . . . . .
H31 H 0.736488 0.198709 0.886350 0.068 Uiso 1 1 calc R U . . .
C32 C 0.7311(3) 0.2828(2) 0.95670(11) 0.0572(7) Uani 1 1 d . . . . .
H32 H 0.757337 0.213692 0.984958 0.069 Uiso 1 1 calc R U . . .
C33 C 0.7046(3) 0.3911(2) 0.97395(10) 0.0531(6) Uani 1 1 d . . . . .
H33 H 0.712135 0.396860 1.014340 0.064 Uiso 1 1 calc R U . . .
C34 C 0.6666(2) 0.49368(19) 0.93293(9) 0.0400(4) Uani 1 1 d . . . . .
H34 H 0.648149 0.568667 0.945354 0.048 Uiso 1 1 calc R U . . .
C35 C 0.59196(19) 0.73986(17) 0.84705(8) 0.0332(4) Uani 1 1 d . . . . .
C36 C 0.4890(2) 0.7871(2) 0.89418(11) 0.0484(5) Uani 1 1 d . . . . .
H36 H 0.422624 0.749460 0.912189 0.058 Uiso 1 1 calc R U . . .
C37 C 0.4826(3) 0.8890(3) 0.91513(14) 0.0655(7) Uani 1 1 d . . . . .
H37 H 0.412692 0.920534 0.947651 0.079 Uiso 1 1 calc R U . . .
C38 C 0.5793(3) 0.9450(2) 0.88820(14) 0.0684(8) Uani 1 1 d . . . . .
H38 H 0.575486 1.014581 0.902489 0.082 Uiso 1 1 calc R U . . .
C39 C 0.6797(3) 0.8995(2) 0.84115(13) 0.0593(6) Uani 1 1 d . . . . .
H39 H 0.744693 0.938195 0.822663 0.071 Uiso 1 1 calc R U . . .
C40 C 0.6870(2) 0.7986(2) 0.82060(10) 0.0422(5) Uani 1 1 d . . . . .
H40 H 0.757268 0.767873 0.788025 0.051 Uiso 1 1 calc R U . . .
C41 C 0.74437(18) 0.65578(15) 0.63999(7) 0.0266(3) Uani 1 1 d . . . . .
C42 C 0.7114(2) 0.55381(17) 0.64690(8) 0.0354(4) Uani 1 1 d . . . . .
H42 H 0.625812 0.556258 0.633184 0.043 Uiso 1 1 calc R U . . .
C43 C 0.8046(3) 0.44802(18) 0.67408(10) 0.0467(5) Uani 1 1 d . . . . .
H43 H 0.782615 0.378051 0.678778 0.056 Uiso 1 1 calc R U . . .
C44 C 0.9285(2) 0.4443(2) 0.69419(10) 0.0496(6) Uani 1 1 d . . . . .
H44 H 0.991556 0.371679 0.712598 0.060 Uiso 1 1 calc R U . . .
C45 C 0.9617(2) 0.5447(2) 0.68786(9) 0.0448(5) Uani 1 1 d . . . . .
H45 H 1.047743 0.541449 0.701458 0.054 Uiso 1 1 calc R U . . .
C46 C 0.86907(19) 0.65043(18) 0.66156(8) 0.0348(4) Uani 1 1 d . . . . .
H46 H 0.890669 0.720343 0.658146 0.042 Uiso 1 1 calc R U . . .
C47 C 0.70821(17) 0.78372(15) 0.52284(8) 0.0281(3) Uani 1 1 d . . . . .
C48 C 0.7741(2) 0.67649(18) 0.49905(9) 0.0403(4) Uani 1 1 d . . . . .
H48 H 0.790392 0.604276 0.524921 0.048 Uiso 1 1 calc R U . . .
C49 C 0.8164(3) 0.6737(2) 0.43796(10) 0.0542(6) Uani 1 1 d . . . . .
H49 H 0.861229 0.599648 0.422211 0.065 Uiso 1 1 calc R U . . .
C50 C 0.7943(3) 0.7766(2) 0.40008(10) 0.0615(7) Uani 1 1 d . . . . .
H50 H 0.822930 0.774243 0.358112 0.074 Uiso 1 1 calc R U . . .
C51 C 0.7308(3) 0.8828(2) 0.42298(11) 0.0654(8) Uani 1 1 d . . . . .
H51 H 0.715479 0.954455 0.396678 0.078 Uiso 1 1 calc R U . . .
C52 C 0.6884(2) 0.88766(18) 0.48412(9) 0.0450(5) Uani 1 1 d . . . . .
H52 H 0.645775 0.962191 0.499513 0.054 Uiso 1 1 calc R U . . .
C21A C 0.2537(6) 0.8278(5) 0.4456(3) 0.0552(14) Uani 0.689(9) 1 d . . P A 1
H21A H 0.196274 0.911403 0.449985 0.083 Uiso 0.689(9) 1 calc R U P A 1
H21B H 0.229163 0.806062 0.410398 0.083 Uiso 0.689(9) 1 calc R U P A 1
H21C H 0.357250 0.815504 0.440279 0.083 Uiso 0.689(9) 1 calc R U P A 1
C22A C 0.3222(7) 0.6176(4) 0.49032(17) 0.0643(15) Uani 0.689(9) 1 d . . P A 1
H22A H 0.423894 0.611096 0.482731 0.096 Uiso 0.689(9) 1 calc R U P A 1
H22B H 0.295478 0.596276 0.455526 0.096 Uiso 0.689(9) 1 calc R U P A 1
H22C H 0.309248 0.563619 0.526048 0.096 Uiso 0.689(9) 1 calc R U P A 1
C23A C 0.0681(6) 0.7568(9) 0.5096(2) 0.104(4) Uani 0.689(9) 1 d . . P A 1
H23A H 0.053910 0.702458 0.544920 0.157 Uiso 0.689(9) 1 calc R U P A 1
H23B H 0.047729 0.733602 0.473876 0.157 Uiso 0.689(9) 1 calc R U P A 1
H23C H 0.002139 0.837868 0.515481 0.157 Uiso 0.689(9) 1 calc R U P A 1
C21B C 0.3066(18) 0.775(3) 0.4448(7) 0.142(11) Uani 0.311(9) 1 d . . P A 2
H21D H 0.302407 0.857311 0.440568 0.213 Uiso 0.311(9) 1 calc R U P A 2
H21E H 0.267045 0.763728 0.410769 0.213 Uiso 0.311(9) 1 calc R U P A 2
H21F H 0.407648 0.720879 0.445544 0.213 Uiso 0.311(9) 1 calc R U P A 2
C22B C 0.186(2) 0.6462(11) 0.5144(6) 0.101(6) Uani 0.311(9) 1 d . . P A 2
H22D H 0.274815 0.577215 0.521357 0.151 Uiso 0.311(9) 1 calc R U P A 2
H22E H 0.144518 0.636929 0.480410 0.151 Uiso 0.311(9) 1 calc R U P A 2
H22F H 0.115851 0.652346 0.550507 0.151 Uiso 0.311(9) 1 calc R U P A 2
C23B C 0.0561(10) 0.8620(13) 0.4924(5) 0.072(4) Uani 0.311(9) 1 d . . P A 2
H23D H -0.014099 0.854076 0.526972 0.107 Uiso 0.311(9) 1 calc R U P A 2
H23E H 0.022052 0.856396 0.455508 0.107 Uiso 0.311(9) 1 calc R U P A 2
H23F H 0.066189 0.939110 0.489753 0.107 Uiso 0.311(9) 1 calc R U P A 2
S1C S 0.54084(6) 0.22412(5) 0.74300(3) 0.04791(14) Uani 1 1 d . . . . .
F1C F 0.30524(17) 0.36767(18) 0.69767(9) 0.0894(6) Uani 1 1 d . . . . .
F2C F 0.4283(2) 0.45597(14) 0.72468(8) 0.0820(5) Uani 1 1 d . . . . .
F3C F 0.5012(2) 0.37417(16) 0.64466(7) 0.0842(5) Uani 1 1 d . . . . .
O1C O 0.54483(19) 0.13564(16) 0.70807(10) 0.0672(5) Uani 1 1 d . . . . .
O2C O 0.4536(2) 0.22827(18) 0.79993(8) 0.0697(5) Uani 1 1 d . . . . .
O3C O 0.67916(18) 0.23411(16) 0.74316(10) 0.0674(5) Uani 1 1 d . . . . .
C1C C 0.4398(2) 0.3619(2) 0.70058(11) 0.0519(6) Uani 1 1 d . . . . .
C1T C 1.0208(10) -0.0163(7) 0.9666(4) 0.110(4) Uani 0.5 1 d D U P B -1
C2T C 1.0977(13) 0.0582(10) 0.9637(4) 0.115(4) Uani 0.5 1 d D U P B -1
C3T C 1.0979(7) 0.1112(5) 1.0128(3) 0.0779(16) Uani 0.5 1 d D U P B -1
C4T C 1.0167(14) 0.0876(10) 1.0651(4) 0.095(3) Uani 0.5 1 d D U P B -1
C5T C 0.9378(10) 0.0152(8) 1.0678(4) 0.098(3) Uani 0.5 1 d D U P B -1
C6T C 0.9358(12) -0.0367(9) 1.0205(5) 0.108(3) Uani 0.5 1 d D U P B -1
C7T C 1.018(3) -0.088(2) 0.9192(9) 0.237(10) Uani 0.5 1 d D U P B -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.7847(16) . ?
S1 C13 1.7972(16) . ?
S1 C14 1.7814(16) . ?
P1 C2 1.8460(17) . ?
P1 C41 1.8254(17) . ?
P1 C47 1.8298(17) . ?
P2 C12 1.8488(17) . ?
P2 C29 1.8266(18) . ?
P2 C35 1.830(2) . ?
O1 C7 1.4032(19) . ?
O1 C28 1.457(2) . ?
C1 C2 1.396(2) . ?
C1 C6 1.391(2) . ?
C2 C3 1.391(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.398(2) . ?
C4 C5 1.397(2) . ?
C4 C20 1.530(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.384(2) . ?
C6 C7 1.542(2) . ?
C7 C8 1.535(2) . ?
C7 C19 1.540(2) . ?
C8 C9 1.378(2) . ?
C8 C13 1.398(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.406(2) . ?
C10 C11 1.393(2) . ?
C10 C24 1.534(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.400(2) . ?
C12 C13 1.388(2) . ?
C14 C15 1.377(3) . ?
C14 C19 1.399(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.389(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.387(2) . ?
C20 C21A 1.510(6) . ?
C20 C22A 1.605(5) . ?
C20 C23A 1.484(4) . ?
C20 C21B 1.471(18) . ?
C20 C22B 1.429(13) . ?
C20 C23B 1.707(10) . ?
C24 C25 1.536(3) . ?
C24 C26 1.539(2) . ?
C24 C27 1.534(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.394(3) . ?
C29 C34 1.389(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.381(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.366(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.397(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(3) . ?
C35 C40 1.403(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.388(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.396(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.371(4) . ?
C39 H39 0.9500 . ?
C39 C40 1.369(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.390(3) . ?
C41 C46 1.394(2) . ?
C42 H42 0.9500 . ?
C42 C43 1.393(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.378(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.373(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(3) . ?
C46 H46 0.9500 . ?
C47 C48 1.386(3) . ?
C47 C52 1.387(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.383(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.366(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.365(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.387(3) . ?
C52 H52 0.9500 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
S1C O1C 1.4358(18) . ?
S1C O2C 1.4304(19) . ?
S1C O3C 1.4392(18) . ?
S1C C1C 1.813(3) . ?
F1C C1C 1.337(3) . ?
F2C C1C 1.318(3) . ?
F3C C1C 1.325(3) . ?
C1T C2T 1.392(10) . ?
C1T C6T 1.413(9) . ?
C1T C7T 1.514(14) . ?
C2T C3T 1.384(9) . ?
C3T C4T 1.377(9) . ?
C4T C5T 1.386(10) . ?
C5T C6T 1.346(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C13 96.98(8) . . ?
C14 S1 C1 98.36(8) . . ?
C14 S1 C13 95.93(7) . . ?
C41 P1 C2 102.64(8) . . ?
C41 P1 C47 102.72(8) . . ?
C47 P1 C2 100.46(8) . . ?
C29 P2 C12 100.30(8) . . ?
C29 P2 C35 105.92(9) . . ?
C35 P2 C12 100.32(8) . . ?
C7 O1 C28 117.12(13) . . ?
C2 C1 S1 121.25(12) . . ?
C6 C1 S1 114.87(12) . . ?
C6 C1 C2 123.81(15) . . ?
C1 C2 P1 120.29(12) . . ?
C3 C2 P1 123.49(12) . . ?
C3 C2 C1 115.83(15) . . ?
C2 C3 H3 118.6 . . ?
C2 C3 C4 122.70(15) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C20 119.86(16) . . ?
C5 C4 C3 118.63(16) . . ?
C5 C4 C20 121.50(16) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.88(16) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C7 117.41(14) . . ?
C5 C6 C1 118.02(15) . . ?
C5 C6 C7 124.53(14) . . ?
O1 C7 C6 113.30(13) . . ?
O1 C7 C8 108.75(13) . . ?
O1 C7 C19 114.01(13) . . ?
C8 C7 C6 105.34(12) . . ?
C8 C7 C19 104.95(13) . . ?
C19 C7 C6 109.78(13) . . ?
C9 C8 C7 124.72(14) . . ?
C9 C8 C13 118.65(14) . . ?
C13 C8 C7 116.63(14) . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.38(15) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C24 119.01(15) . . ?
C11 C10 C9 118.86(15) . . ?
C11 C10 C24 122.12(14) . . ?
C10 C11 H11 118.7 . . ?
C10 C11 C12 122.55(15) . . ?
C12 C11 H11 118.7 . . ?
C11 C12 P2 124.92(12) . . ?
C13 C12 P2 118.88(12) . . ?
C13 C12 C11 116.02(15) . . ?
C8 C13 S1 115.30(11) . . ?
C12 C13 S1 121.13(12) . . ?
C12 C13 C8 123.53(15) . . ?
C15 C14 S1 120.27(14) . . ?
C15 C14 C19 124.47(16) . . ?
C19 C14 S1 115.05(13) . . ?
C14 C15 H15 121.4 . . ?
C14 C15 C16 117.16(19) . . ?
C16 C15 H15 121.4 . . ?
C15 C16 H16 120.1 . . ?
C17 C16 C15 119.86(19) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 119.0 . . ?
C16 C17 C18 121.99(18) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.61(19) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C7 117.09(14) . . ?
C18 C19 C7 125.77(16) . . ?
C18 C19 C14 116.90(17) . . ?
C4 C20 C22A 106.1(2) . . ?
C4 C20 C23B 104.3(4) . . ?
C21A C20 C4 111.0(3) . . ?
C21A C20 C22A 105.6(3) . . ?
C23A C20 C4 113.7(2) . . ?
C23A C20 C21A 112.9(4) . . ?
C23A C20 C22A 106.9(4) . . ?
C21B C20 C4 113.0(7) . . ?
C21B C20 C23B 101.1(9) . . ?
C22B C20 C4 110.5(5) . . ?
C22B C20 C21B 121.8(12) . . ?
C22B C20 C23B 103.6(8) . . ?
C10 C24 C25 109.92(14) . . ?
C10 C24 C26 108.21(14) . . ?
C25 C24 C26 108.88(16) . . ?
C27 C24 C10 112.28(14) . . ?
C27 C24 C25 108.19(16) . . ?
C27 C24 C26 109.31(15) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 H28A 109.5 . . ?
O1 C28 H28B 109.5 . . ?
O1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 P2 115.01(14) . . ?
C34 C29 P2 125.70(15) . . ?
C34 C29 C30 119.29(17) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.2(2) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.3(2) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.9(2) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.9(2) . . ?
C34 C33 H33 119.6 . . ?
C29 C34 C33 119.5(2) . . ?
C29 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C36 C35 P2 124.74(16) . . ?
C36 C35 C40 118.5(2) . . ?
C40 C35 P2 116.68(15) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 C35 120.4(2) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.7(3) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0(2) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.5(2) . . ?
C40 C39 H39 119.8 . . ?
C35 C40 H40 119.6 . . ?
C39 C40 C35 120.9(2) . . ?
C39 C40 H40 119.6 . . ?
C42 C41 P1 125.55(14) . . ?
C42 C41 C46 119.13(16) . . ?
C46 C41 P1 115.29(14) . . ?
C41 C42 H42 120.2 . . ?
C41 C42 C43 119.56(19) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.3(2) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.55(19) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 120.2 . . ?
C44 C45 C46 119.6(2) . . ?
C46 C45 H45 120.2 . . ?
C41 C46 H46 119.6 . . ?
C45 C46 C41 120.8(2) . . ?
C45 C46 H46 119.6 . . ?
C48 C47 P1 124.84(13) . . ?
C48 C47 C52 118.43(17) . . ?
C52 C47 P1 116.71(14) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.54(19) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 119.7 . . ?
C50 C49 C48 120.6(2) . . ?
C50 C49 H49 119.7 . . ?
C49 C50 H50 120.3 . . ?
C51 C50 C49 119.5(2) . . ?
C51 C50 H50 120.3 . . ?
C50 C51 H51 119.6 . . ?
C50 C51 C52 120.9(2) . . ?
C52 C51 H51 119.6 . . ?
C47 C52 H52 120.0 . . ?
C51 C52 C47 120.0(2) . . ?
C51 C52 H52 120.0 . . ?
C20 C21A H21A 109.5 . . ?
C20 C21A H21B 109.5 . . ?
C20 C21A H21C 109.5 . . ?
H21A C21A H21B 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20 C22A H22A 109.5 . . ?
C20 C22A H22B 109.5 . . ?
C20 C22A H22C 109.5 . . ?
H22A C22A H22B 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
C20 C23A H23A 109.5 . . ?
C20 C23A H23B 109.5 . . ?
C20 C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C20 C21B H21D 109.5 . . ?
C20 C21B H21E 109.5 . . ?
C20 C21B H21F 109.5 . . ?
H21D C21B H21E 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C20 C22B H22D 109.5 . . ?
C20 C22B H22E 109.5 . . ?
C20 C22B H22F 109.5 . . ?
H22D C22B H22E 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C20 C23B H23D 109.5 . . ?
C20 C23B H23E 109.5 . . ?
C20 C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
O1C S1C O3C 114.49(11) . . ?
O1C S1C C1C 103.06(12) . . ?
O2C S1C O1C 115.19(12) . . ?
O2C S1C O3C 115.51(13) . . ?
O2C S1C C1C 102.72(11) . . ?
O3C S1C C1C 103.34(12) . . ?
F1C C1C S1C 110.66(19) . . ?
F2C C1C S1C 112.51(18) . . ?
F2C C1C F1C 107.38(19) . . ?
F2C C1C F3C 106.1(2) . . ?
F3C C1C S1C 112.50(16) . . ?
F3C C1C F1C 107.4(2) . . ?
C2T C1T C6T 119.7(9) . . ?
C2T C1T C7T 129.0(11) . . ?
C6T C1T C7T 111.3(11) . . ?
C3T C2T C1T 122.3(8) . . ?
C4T C3T C2T 116.7(8) . . ?
C3T C4T C5T 121.1(8) . . ?
C6T C5T C4T 123.0(9) . . ?
C5T C6T C1T 117.1(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 C1 C2 P1 -12.00(19) . . . . ?
S1 C1 C2 C3 174.90(13) . . . . ?
S1 C1 C6 C5 -172.99(13) . . . . ?
S1 C1 C6 C7 4.68(19) . . . . ?
S1 C14 C15 C16 -174.45(14) . . . . ?
S1 C14 C19 C7 -0.92(19) . . . . ?
S1 C14 C19 C18 173.78(13) . . . . ?
P1 C2 C3 C4 -174.30(14) . . . . ?
P1 C41 C42 C43 176.61(15) . . . . ?
P1 C41 C46 C45 -176.08(14) . . . . ?
P1 C47 C48 C49 177.27(18) . . . . ?
P1 C47 C52 C51 -177.0(2) . . . . ?
P2 C12 C13 S1 -5.94(19) . . . . ?
P2 C12 C13 C8 176.53(13) . . . . ?
P2 C29 C30 C31 -179.57(18) . . . . ?
P2 C29 C34 C33 -179.57(16) . . . . ?
P2 C35 C36 C37 -178.4(2) . . . . ?
P2 C35 C40 C39 178.18(17) . . . . ?
O1 C7 C8 C9 -1.4(2) . . . . ?
O1 C7 C8 C13 178.88(13) . . . . ?
O1 C7 C19 C14 178.09(13) . . . . ?
O1 C7 C19 C18 3.9(2) . . . . ?
C1 S1 C13 C8 -49.61(13) . . . . ?
C1 S1 C13 C12 132.67(14) . . . . ?
C1 S1 C14 C15 -136.40(14) . . . . ?
C1 S1 C14 C19 48.71(14) . . . . ?
C1 C2 C3 C4 -1.4(3) . . . . ?
C1 C6 C7 O1 -179.86(14) . . . . ?
C1 C6 C7 C8 -61.11(18) . . . . ?
C1 C6 C7 C19 51.41(18) . . . . ?
C2 P1 C41 C42 21.41(17) . . . . ?
C2 P1 C41 C46 -160.65(13) . . . . ?
C2 P1 C47 C48 -83.13(18) . . . . ?
C2 P1 C47 C52 95.39(16) . . . . ?
C2 C1 C6 C5 4.1(2) . . . . ?
C2 C1 C6 C7 -178.26(14) . . . . ?
C2 C3 C4 C5 2.6(3) . . . . ?
C2 C3 C4 C20 -176.50(19) . . . . ?
C3 C4 C5 C6 -0.4(3) . . . . ?
C3 C4 C20 C21A -51.8(3) . . . . ?
C3 C4 C20 C22A 62.4(3) . . . . ?
C3 C4 C20 C23A 179.6(5) . . . . ?
C3 C4 C20 C21B -24.3(12) . . . . ?
C3 C4 C20 C22B 116.1(8) . . . . ?
C3 C4 C20 C23B -133.1(6) . . . . ?
C4 C5 C6 C1 -2.8(3) . . . . ?
C4 C5 C6 C7 179.75(16) . . . . ?
C5 C4 C20 C21A 129.1(3) . . . . ?
C5 C4 C20 C22A -116.7(3) . . . . ?
C5 C4 C20 C23A 0.6(5) . . . . ?
C5 C4 C20 C21B 156.7(12) . . . . ?
C5 C4 C20 C22B -63.0(8) . . . . ?
C5 C4 C20 C23B 47.8(6) . . . . ?
C5 C6 C7 O1 -2.4(2) . . . . ?
C5 C6 C7 C8 116.39(17) . . . . ?
C5 C6 C7 C19 -131.09(17) . . . . ?
C6 C1 C2 P1 171.12(13) . . . . ?
C6 C1 C2 C3 -2.0(2) . . . . ?
C6 C7 C8 C9 -123.14(17) . . . . ?
C6 C7 C8 C13 57.13(18) . . . . ?
C6 C7 C19 C14 -53.57(18) . . . . ?
C6 C7 C19 C18 132.26(17) . . . . ?
C7 C8 C9 C10 -179.58(15) . . . . ?
C7 C8 C13 S1 0.88(19) . . . . ?
C7 C8 C13 C12 178.53(15) . . . . ?
C8 C7 C19 C14 59.19(17) . . . . ?
C8 C7 C19 C18 -114.97(18) . . . . ?
C8 C9 C10 C11 0.7(2) . . . . ?
C8 C9 C10 C24 179.97(15) . . . . ?
C9 C8 C13 S1 -178.87(12) . . . . ?
C9 C8 C13 C12 -1.2(2) . . . . ?
C9 C10 C11 C12 -0.6(3) . . . . ?
C9 C10 C24 C25 53.5(2) . . . . ?
C9 C10 C24 C26 -65.3(2) . . . . ?
C9 C10 C24 C27 173.96(16) . . . . ?
C10 C11 C12 P2 -175.27(13) . . . . ?
C10 C11 C12 C13 -0.4(2) . . . . ?
C11 C10 C24 C25 -127.30(18) . . . . ?
C11 C10 C24 C26 113.92(18) . . . . ?
C11 C10 C24 C27 -6.8(2) . . . . ?
C11 C12 C13 S1 178.82(12) . . . . ?
C11 C12 C13 C8 1.3(2) . . . . ?
C12 P2 C29 C30 80.35(15) . . . . ?
C12 P2 C29 C34 -100.31(17) . . . . ?
C12 P2 C35 C36 40.33(19) . . . . ?
C12 P2 C35 C40 -136.97(14) . . . . ?
C13 S1 C1 C2 -130.87(14) . . . . ?
C13 S1 C1 C6 46.28(13) . . . . ?
C13 S1 C14 C15 125.63(15) . . . . ?
C13 S1 C14 C19 -49.26(13) . . . . ?
C13 C8 C9 C10 0.1(2) . . . . ?
C14 S1 C1 C2 132.06(14) . . . . ?
C14 S1 C1 C6 -50.80(14) . . . . ?
C14 S1 C13 C8 49.59(14) . . . . ?
C14 S1 C13 C12 -128.13(14) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?
C15 C14 C19 C7 -175.57(16) . . . . ?
C15 C14 C19 C18 -0.9(3) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
C17 C18 C19 C7 175.19(16) . . . . ?
C17 C18 C19 C14 1.0(3) . . . . ?
C19 C7 C8 C9 120.98(17) . . . . ?
C19 C7 C8 C13 -58.74(17) . . . . ?
C19 C14 C15 C16 -0.1(3) . . . . ?
C20 C4 C5 C6 178.69(19) . . . . ?
C24 C10 C11 C12 -179.84(16) . . . . ?
C28 O1 C7 C6 -65.53(19) . . . . ?
C28 O1 C7 C8 177.71(14) . . . . ?
C28 O1 C7 C19 61.00(19) . . . . ?
C29 P2 C12 C11 -4.73(17) . . . . ?
C29 P2 C12 C13 -179.51(14) . . . . ?
C29 P2 C35 C36 -63.62(19) . . . . ?
C29 P2 C35 C40 119.09(15) . . . . ?
C29 C30 C31 C32 -1.5(4) . . . . ?
C30 C29 C34 C33 -0.3(3) . . . . ?
C30 C31 C32 C33 1.1(4) . . . . ?
C31 C32 C33 C34 -0.3(4) . . . . ?
C32 C33 C34 C29 -0.1(3) . . . . ?
C34 C29 C30 C31 1.0(3) . . . . ?
C35 P2 C12 C11 -113.18(15) . . . . ?
C35 P2 C12 C13 72.04(15) . . . . ?
C35 P2 C29 C30 -175.69(14) . . . . ?
C35 P2 C29 C34 3.65(18) . . . . ?
C35 C36 C37 C38 0.7(4) . . . . ?
C36 C35 C40 C39 0.7(3) . . . . ?
C36 C37 C38 C39 0.2(4) . . . . ?
C37 C38 C39 C40 -0.6(4) . . . . ?
C38 C39 C40 C35 0.2(4) . . . . ?
C40 C35 C36 C37 -1.1(3) . . . . ?
C41 P1 C2 C1 81.87(14) . . . . ?
C41 P1 C2 C3 -105.58(15) . . . . ?
C41 P1 C47 C48 22.53(19) . . . . ?
C41 P1 C47 C52 -158.96(16) . . . . ?
C41 C42 C43 C44 0.2(3) . . . . ?
C42 C41 C46 C45 2.0(3) . . . . ?
C42 C43 C44 C45 0.1(3) . . . . ?
C43 C44 C45 C46 0.6(3) . . . . ?
C44 C45 C46 C41 -1.7(3) . . . . ?
C46 C41 C42 C43 -1.3(3) . . . . ?
C47 P1 C2 C1 -172.42(13) . . . . ?
C47 P1 C2 C3 0.13(16) . . . . ?
C47 P1 C41 C42 -82.56(16) . . . . ?
C47 P1 C41 C46 95.39(14) . . . . ?
C47 C48 C49 C50 0.2(4) . . . . ?
C48 C47 C52 C51 1.6(3) . . . . ?
C48 C49 C50 C51 0.5(4) . . . . ?
C49 C50 C51 C52 -0.1(5) . . . . ?
C50 C51 C52 C47 -1.0(4) . . . . ?
C52 C47 C48 C49 -1.2(3) . . . . ?
O1C S1C C1C F1C 62.09(18) . . . . ?
O1C S1C C1C F2C -177.79(17) . . . . ?
O1C S1C C1C F3C -58.1(2) . . . . ?
O2C S1C C1C F1C -57.93(19) . . . . ?
O2C S1C C1C F2C 62.2(2) . . . . ?
O2C S1C C1C F3C -178.09(19) . . . . ?
O3C S1C C1C F1C -178.41(17) . . . . ?
O3C S1C C1C F2C -58.3(2) . . . . ?
O3C S1C C1C F3C 61.4(2) . . . . ?
C1T C2T C3T C4T -0.5(13) . . . . ?
C2T C1T C6T C5T -2.1(16) . . . . ?
C2T C3T C4T C5T -0.7(14) . . . . ?
C3T C4T C5T C6T 0.5(17) . . . . ?
C4T C5T C6T C1T 0.9(16) . . . . ?
C6T C1T C2T C3T 2.0(16) . . . . ?
C7T C1T C2T C3T -174.7(14) . . . . ?
C7T C1T C6T C5T 175.1(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.347
_oxdiff_exptl_absorpt_empirical_full_min 0.820
