# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_LCi_0074
_database_code_depnum_ccdc_archive 'CCDC 2405937'
loop_
_audit_author_name
_audit_author_address
'Maja Morawiak'
;Institute of Organic Chemistry Polish Academy of Sciences
Poland
;
_audit_update_record             
;
2024-11-27 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H25 N P, C F3 O3 S'
_chemical_formula_sum            'C34 H25 F3 N O3 P S'
_chemical_formula_weight         615.58

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   12.7109(7)
_cell_length_b                   27.0146(15)
_cell_length_c                   9.0263(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.653(4)
_cell_angle_gamma                90
_cell_volume                     2936.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2119
_cell_measurement_theta_min      3.27
_cell_measurement_theta_max      69.07

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.298
_exptl_crystal_size_min          0.128
_exptl_absorpt_coefficient_mu    1.975
_shelx_estimated_absorpt_T_min   0.580
_shelx_estimated_absorpt_T_max   0.786
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.5800
_exptl_absorpt_correction_T_max  0.7860
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13897
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.272
_diffrn_reflns_theta_max         69.067
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.660
_diffrn_measured_fraction_theta_full 0.677
_diffrn_reflns_Laue_measured_fraction_max 0.660
_diffrn_reflns_Laue_measured_fraction_full 0.677
_diffrn_reflns_point_group_measured_fraction_max 0.660
_diffrn_reflns_point_group_measured_fraction_full 0.677
_reflns_number_total             3614
_reflns_number_gt                2119
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1516P)²+22.6325P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0008(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3614
_refine_ls_number_parameters     390
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.2149
_refine_ls_R_factor_gt           0.1489
_refine_ls_wR_factor_ref         0.3921
_refine_ls_wR_factor_gt          0.3481
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.004

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.3817(2) 0.37959(9) 0.6041(4) 0.0540(10) Uani 1 1 d . . . . .
N2 N 0.1491(7) 0.2971(3) 0.6640(11) 0.060(2) Uani 1 1 d . . . . .
C26 C 0.2230(8) 0.4166(4) 0.3421(13) 0.059(3) Uani 1 1 d . . . . .
H26 H 0.1924 0.3850 0.3296 0.070 Uiso 1 1 calc R U . . .
C17 C 0.5380(9) 0.4106(4) 0.8854(16) 0.064(3) Uani 1 1 d . . . . .
H17 H 0.5922 0.3993 0.8446 0.077 Uiso 1 1 calc R U . . .
C22 C 0.3625(9) 0.4740(4) 0.4839(16) 0.070(3) Uani 1 1 d . . . . .
H22 H 0.4264 0.4811 0.5664 0.084 Uiso 1 1 calc R U . . .
C33 C 0.0535(9) 0.2890(5) 0.7201(15) 0.081(4) Uani 1 1 d . . . . .
H33A H -0.0122 0.2837 0.6324 0.121 Uiso 1 1 calc R U . . .
H33B H 0.0432 0.3177 0.7771 0.121 Uiso 1 1 calc R U . . .
H33C H 0.0671 0.2606 0.7874 0.121 Uiso 1 1 calc R U . . .
C15 C 0.3430(8) 0.4245(3) 0.8576(14) 0.049(3) Uani 1 1 d . . . . .
C1 C 0.2063(9) 0.2596(4) 0.6237(14) 0.060(3) Uani 1 1 d . . . . .
C2 C 0.1895(12) 0.2080(4) 0.6217(15) 0.082(4) Uani 1 1 d . . . . .
H2 H 0.1311 0.1949 0.6504 0.099 Uiso 1 1 calc R U . . .
C3 C 0.2591(13) 0.1776(5) 0.5775(17) 0.085(4) Uani 1 1 d . . . . .
H3 H 0.2498 0.1435 0.5799 0.102 Uiso 1 1 calc R U . . .
C6 C 0.2951(9) 0.2783(4) 0.5841(14) 0.064(3) Uani 1 1 d . . . . .
C4 C 0.3429(14) 0.1964(4) 0.5294(17) 0.091(4) Uani 1 1 d . . . . .
H4 H 0.3866 0.1750 0.4934 0.109 Uiso 1 1 calc R U . . .
C5 C 0.3634(10) 0.2468(4) 0.5338(14) 0.073(3) Uani 1 1 d . . . . .
H5 H 0.4217 0.2594 0.5037 0.087 Uiso 1 1 calc R U . . .
C8 C 0.2005(8) 0.3408(4) 0.6573(13) 0.056(3) Uani 1 1 d . . . . .
C7 C 0.2907(8) 0.3317(3) 0.6079(13) 0.056(3) Uani 1 1 d . . . . .
C9 C 0.1562(8) 0.3892(4) 0.6818(13) 0.055(3) Uani 1 1 d . . . . .
C10 C 0.2214(8) 0.4279(4) 0.7687(14) 0.058(3) Uani 1 1 d . . . . .
C11 C 0.1699(11) 0.4721(4) 0.7777(16) 0.080(4) Uani 1 1 d . . . . .
H11 H 0.2115 0.4980 0.8359 0.096 Uiso 1 1 calc R U . . .
C14 C 0.0431(9) 0.3983(5) 0.6039(16) 0.078(4) Uani 1 1 d . . . . .
H14 H -0.0001 0.3735 0.5422 0.094 Uiso 1 1 calc R U . . .
C16 C 0.4238(8) 0.4073(3) 0.7916(13) 0.051(3) Uani 1 1 d . . . . .
C19 C 0.4906(11) 0.4456(4) 1.0962(15) 0.073(4) Uani 1 1 d . . . . .
H19 H 0.5124 0.4578 1.1979 0.088 Uiso 1 1 calc R U . . .
C20 C 0.3800(10) 0.4436(4) 1.0103(15) 0.065(3) Uani 1 1 d . . . . .
H20 H 0.3279 0.4553 1.0545 0.078 Uiso 1 1 calc R U . . .
C18 C 0.5694(10) 0.4296(4) 1.0318(17) 0.071(4) Uani 1 1 d . . . . .
H18 H 0.6444 0.4319 1.0892 0.085 Uiso 1 1 calc R U . . .
C21 C 0.3179(8) 0.4273(4) 0.4675(13) 0.052(3) Uani 1 1 d . . . . .
C25 C 0.1746(9) 0.4544(5) 0.2353(15) 0.075(4) Uani 1 1 d . . . . .
H25 H 0.1113 0.4479 0.1511 0.090 Uiso 1 1 calc R U . . .
C24 C 0.2201(10) 0.5004(5) 0.2548(17) 0.078(4) Uani 1 1 d . . . . .
H24 H 0.1879 0.5252 0.1832 0.093 Uiso 1 1 calc R U . . .
C23 C 0.3123(11) 0.5106(4) 0.3777(18) 0.082(4) Uani 1 1 d . . . . .
H23 H 0.3418 0.5424 0.3905 0.099 Uiso 1 1 calc R U . . .
C27 C 0.4985(9) 0.3551(4) 0.5620(16) 0.063(3) Uani 1 1 d . . . . .
C28 C 0.5702(10) 0.3226(5) 0.6674(16) 0.083(4) Uani 1 1 d . . . . .
H28 H 0.5600 0.3146 0.7620 0.100 Uiso 1 1 calc R U . . .
C32 C 0.5139(10) 0.3656(5) 0.4187(18) 0.080(4) Uani 1 1 d . . . . .
H32 H 0.4663 0.3873 0.3485 0.096 Uiso 1 1 calc R U . . .
C31 C 0.6001(12) 0.3436(6) 0.3828(19) 0.108(5) Uani 1 1 d . . . . .
H31 H 0.6084 0.3496 0.2857 0.129 Uiso 1 1 calc R U . . .
C29 C 0.6592(12) 0.3022(6) 0.625(3) 0.115(6) Uani 1 1 d . . . . .
H29 H 0.7087 0.2809 0.6937 0.138 Uiso 1 1 calc R U . . .
C30 C 0.6740(14) 0.3131(8) 0.486(3) 0.133(7) Uani 1 1 d . . . . .
H30 H 0.7340 0.2999 0.4615 0.160 Uiso 1 1 calc R U . . .
F1 F 0.8098(11) 0.3844(5) -0.080(2) 0.280(10) Uani 1 1 d D . . . .
C13 C -0.0055(10) 0.4429(6) 0.6162(19) 0.094(5) Uani 1 1 d . . . . .
H13 H -0.0809 0.4482 0.5660 0.113 Uiso 1 1 calc R U . . .
C12 C 0.0589(11) 0.4790(5) 0.7031(19) 0.097(5) Uani 1 1 d . . . . .
H12 H 0.0270 0.5093 0.7125 0.116 Uiso 1 1 calc R U . . .
C34 C 0.8845(10) 0.3586(6) 0.020(2) 0.183(13) Uani 1 1 d D . . . .
S1 S 0.8500(10) 0.3389(6) 0.1817(15) 0.456(15) Uani 1 1 d D . . . .
O1 O 0.7278(11) 0.3221(4) 0.0913(19) 0.182(6) Uani 1 1 d D . . . .
O2 O 0.914(2) 0.3065(9) 0.270(2) 0.51(3) Uani 1 1 d D . . . .
F3 F 0.9843(10) 0.3749(6) 0.048(3) 0.57(3) Uani 1 1 d D . . . .
F2 F 0.8870(12) 0.3095(6) -0.0502(18) 0.375(17) Uani 1 1 d D . . . .
O3 O 0.8487(13) 0.3895(5) 0.200(3) 0.320(18) Uani 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 C7 1.743(10) . ?
P1 C27 1.774(11) . ?
P1 C16 1.769(11) . ?
P1 C21 1.790(11) . ?
N2 C8 1.360(12) . ?
N2 C1 1.362(13) . ?
N2 C33 1.475(13) . ?
C26 C25 1.404(15) . ?
C26 C21 1.396(14) . ?
C26 H26 0.9300 . ?
C17 C18 1.354(15) . ?
C17 C16 1.430(14) . ?
C17 H17 0.9300 . ?
C22 C21 1.371(14) . ?
C22 C23 1.381(16) . ?
C22 H22 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C15 C20 1.405(15) . ?
C15 C16 1.421(13) . ?
C15 C10 1.499(14) . ?
C1 C6 1.383(14) . ?
C1 C2 1.409(15) . ?
C2 C3 1.357(18) . ?
C2 H2 0.9300 . ?
C3 C4 1.369(18) . ?
C3 H3 0.9300 . ?
C6 C5 1.392(15) . ?
C6 C7 1.462(14) . ?
C4 C5 1.386(16) . ?
C4 H4 0.9300 . ?
C5 H5 0.9300 . ?
C8 C7 1.377(14) . ?
C8 C9 1.469(14) . ?
C9 C10 1.408(14) . ?
C9 C14 1.406(14) . ?
C10 C11 1.378(14) . ?
C11 C12 1.367(17) . ?
C11 H11 0.9300 . ?
C14 C13 1.375(17) . ?
C14 H14 0.9300 . ?
C19 C20 1.373(15) . ?
C19 C18 1.379(17) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C18 H18 0.9300 . ?
C25 C24 1.358(16) . ?
C25 H25 0.9300 . ?
C24 C23 1.359(17) . ?
C24 H24 0.9300 . ?
C23 H23 0.9300 . ?
C27 C28 1.397(15) . ?
C27 C32 1.398(16) . ?
C28 C29 1.416(18) . ?
C28 H28 0.9300 . ?
C32 C31 1.373(16) . ?
C32 H32 0.9300 . ?
C31 C30 1.37(2) . ?
C31 H31 0.9300 . ?
C29 C30 1.36(2) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
F1 C34 1.285(13) . ?
C13 C12 1.351(18) . ?
C13 H13 0.9300 . ?
C12 H12 0.9300 . ?
C34 F3 1.289(13) . ?
C34 S1 1.737(16) . ?
C34 F2 1.476(16) . ?
S1 O2 1.283(13) . ?
S1 O3 1.379(15) . ?
S1 O1 1.573(14) . ?

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
C7 P1 C27 109.5(5) . . ?
C7 P1 C16 107.1(5) . . ?
C27 P1 C16 110.2(5) . . ?
C7 P1 C21 113.0(5) . . ?
C27 P1 C21 110.3(5) . . ?
C16 P1 C21 106.6(5) . . ?
C8 N2 C1 109.1(8) . . ?
C8 N2 C33 127.2(10) . . ?
C1 N2 C33 123.5(9) . . ?
C25 C26 C21 118.7(10) . . ?
C25 C26 H26 120.6 . . ?
C21 C26 H26 120.6 . . ?
C18 C17 C16 121.8(11) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C21 C22 C23 119.9(11) . . ?
C21 C22 H22 120.0 . . ?
C23 C22 H22 120.0 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C20 C15 C16 118.2(10) . . ?
C20 C15 C10 117.9(9) . . ?
C16 C15 C10 123.7(10) . . ?
N2 C1 C6 110.3(9) . . ?
N2 C1 C2 130.3(11) . . ?
C6 C1 C2 119.5(12) . . ?
C3 C2 C1 119.4(13) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C4 C3 C2 121.1(12) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.5 . . ?
C5 C6 C1 120.4(10) . . ?
C5 C6 C7 135.1(11) . . ?
C1 C6 C7 104.5(10) . . ?
C3 C4 C5 120.9(13) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 118.6(12) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
N2 C8 C7 108.8(9) . . ?
N2 C8 C9 123.5(9) . . ?
C7 C8 C9 127.3(9) . . ?
C8 C7 C6 107.3(9) . . ?
C8 C7 P1 120.1(8) . . ?
C6 C7 P1 132.2(8) . . ?
C10 C9 C14 118.3(10) . . ?
C10 C9 C8 124.0(9) . . ?
C14 C9 C8 117.5(10) . . ?
C9 C10 C11 118.1(10) . . ?
C9 C10 C15 125.1(9) . . ?
C11 C10 C15 116.8(10) . . ?
C12 C11 C10 121.6(12) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C13 C14 C9 121.9(12) . . ?
C13 C14 H14 119.1 . . ?
C9 C14 H14 119.1 . . ?
C17 C16 C15 117.7(10) . . ?
C17 C16 P1 122.1(8) . . ?
C15 C16 P1 120.1(8) . . ?
C20 C19 C18 120.0(12) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 122.0(11) . . ?
C19 C20 H20 119.0 . . ?
C15 C20 H20 119.0 . . ?
C19 C18 C17 120.3(12) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C22 C21 C26 120.0(10) . . ?
C22 C21 P1 120.5(9) . . ?
C26 C21 P1 119.5(8) . . ?
C24 C25 C26 120.1(12) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C24 C23 120.7(12) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C23 C22 120.5(12) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C28 C27 C32 120.3(11) . . ?
C28 C27 P1 119.9(10) . . ?
C32 C27 P1 119.7(8) . . ?
C27 C28 C29 117.6(14) . . ?
C27 C28 H28 121.2 . . ?
C29 C28 H28 121.2 . . ?
C31 C32 C27 119.2(13) . . ?
C31 C32 H32 120.4 . . ?
C27 C32 H32 120.4 . . ?
C30 C31 C32 121.8(15) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C28 C29 C30 121.7(15) . . ?
C28 C29 H29 119.1 . . ?
C30 C29 H29 119.2 . . ?
C31 C30 C29 119.4(14) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C12 C13 C14 118.3(12) . . ?
C12 C13 H13 120.8 . . ?
C14 C13 H13 120.8 . . ?
C13 C12 C11 121.8(12) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
F3 C34 F1 114.4(14) . . ?
F3 C34 S1 115.9(15) . . ?
F1 C34 S1 115.3(12) . . ?
F3 C34 F2 103.6(13) . . ?
F1 C34 F2 107.5(14) . . ?
S1 C34 F2 97.5(11) . . ?
O2 S1 O3 129.1(15) . . ?
O2 S1 C34 116.8(13) . . ?
O3 S1 C34 79.2(18) . . ?
O2 S1 O1 116.8(16) . . ?
O3 S1 O1 107.5(8) . . ?
C34 S1 O1 97.2(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
C8 N2 C1 C6 -2.1(13) . . . . ?
C33 N2 C1 C6 -176.7(10) . . . . ?
C8 N2 C1 C2 176.1(12) . . . . ?
C33 N2 C1 C2 1.5(19) . . . . ?
N2 C1 C2 C3 -179.5(12) . . . . ?
C6 C1 C2 C3 -1.5(19) . . . . ?
C1 C2 C3 C4 -2(2) . . . . ?
N2 C1 C6 C5 -177.9(10) . . . . ?
C2 C1 C6 C5 3.7(18) . . . . ?
N2 C1 C6 C7 1.7(13) . . . . ?
C2 C1 C6 C7 -176.7(10) . . . . ?
C2 C3 C4 C5 4(2) . . . . ?
C3 C4 C5 C6 -2(2) . . . . ?
C1 C6 C5 C4 -2.2(19) . . . . ?
C7 C6 C5 C4 178.5(13) . . . . ?
C1 N2 C8 C7 1.6(13) . . . . ?
C33 N2 C8 C7 175.9(10) . . . . ?
C1 N2 C8 C9 175.1(10) . . . . ?
C33 N2 C8 C9 -10.5(17) . . . . ?
N2 C8 C7 C6 -0.5(13) . . . . ?
C9 C8 C7 C6 -173.7(10) . . . . ?
N2 C8 C7 P1 -174.1(7) . . . . ?
C9 C8 C7 P1 12.7(17) . . . . ?
C5 C6 C7 C8 178.7(13) . . . . ?
C1 C6 C7 C8 -0.7(13) . . . . ?
C5 C6 C7 P1 -9(2) . . . . ?
C1 C6 C7 P1 171.8(9) . . . . ?
C27 P1 C7 C8 172.0(10) . . . . ?
C16 P1 C7 C8 52.5(11) . . . . ?
C21 P1 C7 C8 -64.6(11) . . . . ?
C27 P1 C7 C6 0.2(14) . . . . ?
C16 P1 C7 C6 -119.3(12) . . . . ?
C21 P1 C7 C6 123.6(11) . . . . ?
N2 C8 C9 C10 138.5(11) . . . . ?
C7 C8 C9 C10 -49.2(18) . . . . ?
N2 C8 C9 C14 -46.5(16) . . . . ?
C7 C8 C9 C14 125.8(13) . . . . ?
C14 C9 C10 C11 2.6(16) . . . . ?
C8 C9 C10 C11 177.6(11) . . . . ?
C14 C9 C10 C15 -179.6(11) . . . . ?
C8 C9 C10 C15 -4.6(17) . . . . ?
C20 C15 C10 C9 -134.1(11) . . . . ?
C16 C15 C10 C9 51.9(15) . . . . ?
C20 C15 C10 C11 43.7(14) . . . . ?
C16 C15 C10 C11 -130.3(11) . . . . ?
C9 C10 C11 C12 -1.0(18) . . . . ?
C15 C10 C11 C12 -179.0(12) . . . . ?
C10 C9 C14 C13 -3.0(18) . . . . ?
C8 C9 C14 C13 -178.3(12) . . . . ?
C18 C17 C16 C15 -0.4(15) . . . . ?
C18 C17 C16 P1 -176.7(9) . . . . ?
C20 C15 C16 C17 0.1(14) . . . . ?
C10 C15 C16 C17 174.0(9) . . . . ?
C20 C15 C16 P1 176.4(7) . . . . ?
C10 C15 C16 P1 -9.7(13) . . . . ?
C7 P1 C16 C17 122.3(9) . . . . ?
C27 P1 C16 C17 3.2(10) . . . . ?
C21 P1 C16 C17 -116.5(8) . . . . ?
C7 P1 C16 C15 -53.9(9) . . . . ?
C27 P1 C16 C15 -172.9(8) . . . . ?
C21 P1 C16 C15 67.4(9) . . . . ?
C18 C19 C20 C15 1.4(17) . . . . ?
C16 C15 C20 C19 -0.6(15) . . . . ?
C10 C15 C20 C19 -174.9(10) . . . . ?
C20 C19 C18 C17 -1.8(18) . . . . ?
C16 C17 C18 C19 1.3(17) . . . . ?
C23 C22 C21 C26 1.0(17) . . . . ?
C23 C22 C21 P1 -179.9(9) . . . . ?
C25 C26 C21 C22 -0.4(15) . . . . ?
C25 C26 C21 P1 -179.5(8) . . . . ?
C7 P1 C21 C22 158.1(9) . . . . ?
C27 P1 C21 C22 -79.0(10) . . . . ?
C16 P1 C21 C22 40.7(10) . . . . ?
C7 P1 C21 C26 -22.8(10) . . . . ?
C27 P1 C21 C26 100.1(9) . . . . ?
C16 P1 C21 C26 -140.2(8) . . . . ?
C21 C26 C25 C24 0.0(17) . . . . ?
C26 C25 C24 C23 -0.4(19) . . . . ?
C25 C24 C23 C22 1(2) . . . . ?
C21 C22 C23 C24 -1.4(19) . . . . ?
C7 P1 C27 C28 -64.4(11) . . . . ?
C16 P1 C27 C28 53.1(11) . . . . ?
C21 P1 C27 C28 170.6(10) . . . . ?
C7 P1 C27 C32 111.1(10) . . . . ?
C16 P1 C27 C32 -131.4(10) . . . . ?
C21 P1 C27 C32 -13.9(11) . . . . ?
C32 C27 C28 C29 1.6(19) . . . . ?
P1 C27 C28 C29 177.1(11) . . . . ?
C28 C27 C32 C31 0(2) . . . . ?
P1 C27 C32 C31 -175.4(11) . . . . ?
C27 C32 C31 C30 -3(2) . . . . ?
C27 C28 C29 C30 -1(2) . . . . ?
C32 C31 C30 C29 3(3) . . . . ?
C28 C29 C30 C31 -1(3) . . . . ?
C9 C14 C13 C12 2(2) . . . . ?
C14 C13 C12 C11 0(2) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?
F3 C34 S1 O2 -54(2) . . . . ?
F1 C34 S1 O2 168.9(18) . . . . ?
F2 C34 S1 O2 55.5(17) . . . . ?
F3 C34 S1 O3 74.8(15) . . . . ?
F1 C34 S1 O3 -62.6(16) . . . . ?
F2 C34 S1 O3 -176.0(11) . . . . ?
F3 C34 S1 O1 -178.6(13) . . . . ?
F1 C34 S1 O1 43.9(16) . . . . ?
F2 C34 S1 O1 -69.5(10) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2 H2 F3 0.93 2.61 3.339(19) 136.2 4_466

_refine_diff_density_max         1.231
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.104

_shelxl_version_number           2014-3



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol/diethyl ether'
_exptl_crystal_preparation       Luminescent
