# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_m18094
_database_code_depnum_ccdc_archive 'CCDC 1955957'
loop_
_audit_author_name
_audit_author_address
'Sean Parkin'
;UKy
United States of America
;
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2017). 
# CIFFIX: http://xray.uky.edu/people/parkin/programs/ciffix 
_audit_update_record             
;
2019-09-25 deposited with the CCDC.	2020-12-30 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         'C19 H25 N2 S, C2 F6 N O4 S2'
_chemical_formula_sum            'C21 H25 F6 N3 O4 S3'
_chemical_formula_weight         593.62

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.9098(5)
_cell_length_b                   14.5657(5)
_cell_length_c                   12.8863(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.2089(11)
_cell_angle_gamma                90
_cell_volume                     2541.77(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    8300
_cell_measurement_theta_min      2.80
_cell_measurement_theta_max      23.39

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_F_000             1224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.015
_exptl_absorpt_coefficient_mu    0.370
_shelx_estimated_absorpt_T_min   0.930
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.881
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by X-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the X-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;

_exptl_special_details           
; 
The crystal was mounted using polyisobutene oil on the tip of a fine glass 
fibre, which was fastened in a copper mounting pin with electrical solder. 
It was placed directly into the cold gas stream of a liquid-nitrogen based 
cryostat (Hope, 1994; Parkin & Hope, 1998). 
 
Diffraction data were collected with the crystal at 90K, which is standard 
practice in this laboratory for the majority of flash-cooled crystals. 
;

_diffrn_ambient_temperature      90.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 5.6
_diffrn_reflns_number            35397
_diffrn_reflns_av_unetI/netI     0.0537
_diffrn_reflns_av_R_equivalents  0.0669
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.797
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999

_reflns_number_total             5834
_reflns_number_gt                3879
_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       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'

_refine_special_details          
; 
Refinement progress was checked using Platon (Spek, 2009) and by 
an R-tensor (Parkin, 2000). The final model was further checked 
with the IUCr utility checkCIF. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+3.3838P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0014(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5834
_refine_ls_number_parameters     397
_refine_ls_number_restraints     347
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0492
_refine_ls_wR_factor_ref         0.1252
_refine_ls_wR_factor_gt          0.1043
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.071
_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 -0.01832(5) 0.17855(5) 0.25888(6) 0.02420(18) Uani 1 1 d . . . . .
N1 N 0.17776(17) 0.26221(15) 0.33238(17) 0.0212(5) Uani 1 1 d . . . . .
N2 N 0.28265(17) 0.45897(16) 0.51402(17) 0.0230(5) Uani 1 1 d . . . . .
C1 C 0.1817(2) 0.16446(18) 0.3340(2) 0.0189(5) Uani 1 1 d . . . . .
C2 C 0.2690(2) 0.1153(2) 0.3668(2) 0.0236(6) Uani 1 1 d . . . . .
H2 H 0.330137 0.147080 0.386453 0.028 Uiso 1 1 calc R U . . .
C3 C 0.2675(2) 0.0202(2) 0.3710(2) 0.0265(6) Uani 1 1 d . . . . .
H3 H 0.327215 -0.012659 0.396901 0.032 Uiso 1 1 calc R U . . .
C4 C 0.1795(2) -0.0272(2) 0.3377(2) 0.0257(6) Uani 1 1 d . . . . .
H4 H 0.178791 -0.092372 0.340759 0.031 Uiso 1 1 calc R U . . .
C5 C 0.0924(2) 0.02093(19) 0.2998(2) 0.0238(6) Uani 1 1 d . . . . .
H5 H 0.032204 -0.011272 0.274288 0.029 Uiso 1 1 calc R U . . .
C6 C 0.0934(2) 0.11622(19) 0.2992(2) 0.0203(6) Uani 1 1 d . . . . .
C7 C 0.0290(2) 0.26834(19) 0.1925(2) 0.0206(6) Uani 1 1 d . . . . .
C8 C -0.0259(2) 0.30258(19) 0.0963(2) 0.0235(6) Uani 1 1 d . . . . .
H8 H -0.088722 0.277164 0.065180 0.028 Uiso 1 1 calc R U . . .
C9 C 0.0116(2) 0.3741(2) 0.0460(2) 0.0259(6) Uani 1 1 d . . . . .
H9 H -0.026143 0.398287 -0.019162 0.031 Uiso 1 1 calc R U . . .
C10 C 0.1035(2) 0.40989(19) 0.0906(2) 0.0261(6) Uani 1 1 d . . . . .
H10 H 0.129225 0.458400 0.055740 0.031 Uiso 1 1 calc R U . . .
C11 C 0.1589(2) 0.37535(19) 0.1866(2) 0.0240(6) Uani 1 1 d . . . . .
H11 H 0.221882 0.400909 0.217156 0.029 Uiso 1 1 calc R U . . .
C12 C 0.1227(2) 0.30366(18) 0.2379(2) 0.0199(6) Uani 1 1 d . . . . .
C13 C 0.2562(2) 0.3140(2) 0.4023(2) 0.0243(6) Uani 1 1 d . . . . .
H13A H 0.298941 0.343476 0.360115 0.029 Uiso 1 1 calc R U . . .
H13B H 0.297428 0.272566 0.455203 0.029 Uiso 1 1 calc R U . . .
C14 C 0.2075(2) 0.38781(19) 0.4594(2) 0.0216(6) Uani 1 1 d . . . . .
H14 H 0.156790 0.420342 0.404074 0.026 Uiso 1 1 calc R U . . .
C15 C 0.1548(3) 0.3428(2) 0.5357(3) 0.0371(8) Uani 1 1 d . . . . .
H15A H 0.111290 0.294379 0.498607 0.056 Uiso 1 1 calc R U . . .
H15B H 0.115516 0.388700 0.563185 0.056 Uiso 1 1 calc R U . . .
H15C H 0.203467 0.315881 0.595161 0.056 Uiso 1 1 calc R U . . .
C16 C 0.3153(2) 0.5183(2) 0.4321(2) 0.0306(7) Uani 1 1 d . . . . .
H16A H 0.353696 0.481162 0.392621 0.046 Uiso 1 1 calc R U . . .
H16B H 0.356158 0.568844 0.468018 0.046 Uiso 1 1 calc R U . . .
H16C H 0.257066 0.543257 0.382398 0.046 Uiso 1 1 calc R U . . .
C17 C 0.3733(2) 0.4150(2) 0.5818(3) 0.0362(8) Uani 1 1 d . . . . .
H17A H 0.408068 0.380496 0.536240 0.054 Uiso 1 1 calc R U . . .
H17B H 0.354023 0.373177 0.633040 0.054 Uiso 1 1 calc R U . . .
H17C H 0.417048 0.462691 0.620322 0.054 Uiso 1 1 calc R U . . .
C18 C 0.2398(2) 0.5213(2) 0.5862(2) 0.0274(6) Uani 1 1 d . . . . .
H18A H 0.223725 0.483618 0.643848 0.033 Uiso 1 1 calc R U . . .
H18B H 0.291182 0.565966 0.619784 0.033 Uiso 1 1 calc R U . . .
C19 C 0.1482(2) 0.5741(2) 0.5323(3) 0.0392(8) Uani 1 1 d . . . . .
H19A H 0.162719 0.611537 0.474586 0.059 Uiso 1 1 calc R U . . .
H19B H 0.127663 0.613980 0.584506 0.059 Uiso 1 1 calc R U . . .
H19C H 0.094991 0.530802 0.502931 0.059 Uiso 1 1 calc R U . . .
N3 N 0.39335(18) 0.81189(18) 0.2229(2) 0.0292(6) Uani 0.9641(11) 1 d D . P A 1
S2 S 0.50606(5) 0.82831(5) 0.23125(6) 0.02601(19) Uani 0.9641(11) 1 d D . P A 1
O1 O 0.56933(18) 0.74965(17) 0.2420(2) 0.0411(6) Uani 0.9641(11) 1 d D . P A 1
O2 O 0.51612(17) 0.89521(16) 0.15337(19) 0.0384(6) Uani 0.9641(11) 1 d D . P A
1
C20 C 0.5434(3) 0.8877(4) 0.3573(3) 0.0568(11) Uani 0.9641(11) 1 d D . P A 1
F1 F 0.49602(19) 0.9678(2) 0.3550(3) 0.0857(10) Uani 0.9641(11) 1 d D . P A 1
F2 F 0.64017(16) 0.9060(2) 0.3783(2) 0.0789(10) Uani 0.9641(11) 1 d D . P A 1
F3 F 0.52506(18) 0.8373(2) 0.43654(18) 0.0861(10) Uani 0.9641(11) 1 d D . P A 1
S3 S 0.34813(6) 0.72200(6) 0.26299(7) 0.0309(2) Uani 0.9641(11) 1 d D . P A 1
O3 O 0.41654(17) 0.66228(18) 0.3292(2) 0.0466(7) Uani 0.9641(11) 1 d D . P A 1
O4 O 0.25930(17) 0.74516(18) 0.2933(2) 0.0471(7) Uani 0.9641(11) 1 d D . P A 1
C21 C 0.3071(3) 0.6596(3) 0.1384(4) 0.0531(10) Uani 0.9641(11) 1 d D . P A 1
F4 F 0.2448(2) 0.7080(2) 0.0679(2) 0.0807(8) Uani 0.9641(11) 1 d D . P A 1
F5 F 0.2619(2) 0.58248(18) 0.1578(3) 0.0836(9) Uani 0.9641(11) 1 d D . P A 1
F6 F 0.3824(2) 0.63704(18) 0.0958(2) 0.0680(7) Uani 0.9641(11) 1 d D . P A 1
N3' N 0.3884(18) 0.7915(15) 0.234(3) 0.0292(6) Uani 0.0359(11) 1 d D U P A 2
S2' S 0.4931(12) 0.7961(12) 0.3097(14) 0.02601(19) Uani 0.0359(11) 1 d D U P A
2
O1' O 0.503(4) 0.745(3) 0.408(2) 0.069(9) Uani 0.0359(11) 1 d D U P A 2
O2' O 0.566(3) 0.776(3) 0.251(4) 0.0411(6) Uani 0.0359(11) 1 d D U P A 2
C20' C 0.515(2) 0.9128(16) 0.354(3) 0.065(4) Uani 0.0359(11) 1 d D U P A 2
F1' F 0.454(4) 0.9727(19) 0.295(4) 0.0857(10) Uani 0.0359(11) 1 d D U P A 2
F2' F 0.607(3) 0.938(3) 0.350(5) 0.0789(10) Uani 0.0359(11) 1 d D U P A 2
F3' F 0.507(4) 0.919(3) 0.455(3) 0.0861(10) Uani 0.0359(11) 1 d D U P A 2
S3' S 0.3309(12) 0.6966(13) 0.1999(17) 0.0309(2) Uani 0.0359(11) 1 d D U P A 2
O3' O 0.369(3) 0.6157(19) 0.254(3) 0.0466(7) Uani 0.0359(11) 1 d D U P A 2
O4' O 0.2286(14) 0.716(3) 0.184(3) 0.0471(7) Uani 0.0359(11) 1 d D U P A 2
C21' C 0.352(2) 0.686(2) 0.066(2) 0.0531(10) Uani 0.0359(11) 1 d D U P A 2
F4' F 0.394(4) 0.761(3) 0.040(3) 0.0807(8) Uani 0.0359(11) 1 d D U P A 2
F5' F 0.266(3) 0.673(4) -0.003(2) 0.0836(9) Uani 0.0359(11) 1 d D U P A 2
F6' F 0.412(4) 0.616(3) 0.058(4) 0.0680(7) Uani 0.0359(11) 1 d D U 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 C7 1.770(3) . ?
S1 C6 1.772(3) . ?
N1 C12 1.417(3) . ?
N1 C1 1.425(3) . ?
N1 C13 1.457(3) . ?
N2 C17 1.504(4) . ?
N2 C16 1.512(4) . ?
N2 C18 1.516(4) . ?
N2 C14 1.526(3) . ?
C1 C2 1.390(4) . ?
C1 C6 1.397(4) . ?
C2 C3 1.387(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.386(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(4) . ?
C5 H5 0.9500 . ?
C7 C8 1.391(4) . ?
C7 C12 1.398(4) . ?
C8 C9 1.390(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.380(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(4) . ?
C11 H11 0.9500 . ?
C13 C14 1.545(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.504(4) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.513(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
N3 S2 1.565(3) . ?
N3 S3 1.589(3) . ?
S2 O2 1.428(2) . ?
S2 O1 1.432(2) . ?
S2 C20 1.809(4) . ?
C20 F3 1.329(5) . ?
C20 F1 1.336(6) . ?
C20 F2 1.338(4) . ?
S3 O4 1.419(2) . ?
S3 O3 1.421(2) . ?
S3 C21 1.819(4) . ?
C21 F4 1.310(5) . ?
C21 F6 1.330(5) . ?
C21 F5 1.339(5) . ?
N3' S2' 1.557(10) . ?
N3' S3' 1.608(10) . ?
S2' O2' 1.428(10) . ?
S2' O1' 1.448(10) . ?
S2' C20' 1.797(10) . ?
C20' F1' 1.330(11) . ?
C20' F3' 1.336(11) . ?
C20' F2' 1.345(10) . ?
S3' O3' 1.411(10) . ?
S3' O4' 1.42(1) . ?
S3' C21' 1.819(10) . ?
C21' F4' 1.313(11) . ?
C21' F6' 1.330(11) . ?
C21' F5' 1.337(11) . ?

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 S1 C6 97.02(12) . . ?
C12 N1 C1 116.7(2) . . ?
C12 N1 C13 119.5(2) . . ?
C1 N1 C13 119.2(2) . . ?
C17 N2 C16 107.7(2) . . ?
C17 N2 C18 107.1(2) . . ?
C16 N2 C18 108.0(2) . . ?
C17 N2 C14 112.0(2) . . ?
C16 N2 C14 110.5(2) . . ?
C18 N2 C14 111.4(2) . . ?
C2 C1 C6 118.8(2) . . ?
C2 C1 N1 123.2(2) . . ?
C6 C1 N1 118.0(2) . . ?
C3 C2 C1 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C4 C3 C2 120.4(3) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 S1 120.3(2) . . ?
C1 C6 S1 119.0(2) . . ?
C8 C7 C12 120.6(3) . . ?
C8 C7 S1 120.4(2) . . ?
C12 C7 S1 119.0(2) . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.4(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.4(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C7 118.9(2) . . ?
C11 C12 N1 123.0(2) . . ?
C7 C12 N1 118.1(2) . . ?
N1 C13 C14 107.9(2) . . ?
N1 C13 H13A 110.1 . . ?
C14 C13 H13A 110.1 . . ?
N1 C13 H13B 110.1 . . ?
C14 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
C15 C14 N2 112.3(2) . . ?
C15 C14 C13 109.9(2) . . ?
N2 C14 C13 111.3(2) . . ?
C15 C14 H14 107.7 . . ?
N2 C14 H14 107.7 . . ?
C13 C14 H14 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 115.5(2) . . ?
C19 C18 H18A 108.4 . . ?
N2 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
N2 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
S2 N3 S3 124.64(17) . . ?
O2 S2 O1 117.21(14) . . ?
O2 S2 N3 108.28(14) . . ?
O1 S2 N3 117.91(14) . . ?
O2 S2 C20 104.51(19) . . ?
O1 S2 C20 104.6(2) . . ?
N3 S2 C20 102.22(16) . . ?
F3 C20 F1 108.7(3) . . ?
F3 C20 F2 108.4(4) . . ?
F1 C20 F2 107.4(4) . . ?
F3 C20 S2 111.1(3) . . ?
F1 C20 S2 111.0(3) . . ?
F2 C20 S2 110.2(3) . . ?
O4 S3 O3 119.10(16) . . ?
O4 S3 N3 109.13(15) . . ?
O3 S3 N3 116.03(14) . . ?
O4 S3 C21 104.15(18) . . ?
O3 S3 C21 104.81(19) . . ?
N3 S3 C21 101.11(18) . . ?
F4 C21 F6 107.8(4) . . ?
F4 C21 F5 108.4(4) . . ?
F6 C21 F5 108.5(4) . . ?
F4 C21 S3 111.6(3) . . ?
F6 C21 S3 111.7(3) . . ?
F5 C21 S3 108.7(3) . . ?
S2' N3' S3' 123.0(14) . . ?
O2' S2' O1' 115.1(14) . . ?
O2' S2' N3' 110.0(13) . . ?
O1' S2' N3' 114.3(13) . . ?
O2' S2' C20' 105.4(12) . . ?
O1' S2' C20' 103.3(12) . . ?
N3' S2' C20' 107.8(10) . . ?
F1' C20' F3' 109.0(15) . . ?
F1' C20' F2' 107.1(15) . . ?
F3' C20' F2' 107.7(15) . . ?
F1' C20' S2' 113.6(14) . . ?
F3' C20' S2' 109.2(14) . . ?
F2' C20' S2' 110.0(13) . . ?
O3' S3' O4' 119.5(14) . . ?
O3' S3' N3' 118.2(13) . . ?
O4' S3' N3' 106.7(12) . . ?
O3' S3' C21' 105.8(12) . . ?
O4' S3' C21' 104.7(12) . . ?
N3' S3' C21' 99.1(11) . . ?
F4' C21' F6' 107.4(15) . . ?
F4' C21' F5' 108.8(15) . . ?
F6' C21' F5' 108.9(15) . . ?
F4' C21' S3' 110.6(13) . . ?
F6' C21' S3' 112.2(14) . . ?
F5' C21' S3' 108.8(13) . . ?

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
C12 N1 C1 C2 131.8(3) . . . . ?
C13 N1 C1 C2 -24.1(4) . . . . ?
C12 N1 C1 C6 -47.2(3) . . . . ?
C13 N1 C1 C6 157.0(2) . . . . ?
C6 C1 C2 C3 -3.9(4) . . . . ?
N1 C1 C2 C3 177.1(2) . . . . ?
C1 C2 C3 C4 3.1(4) . . . . ?
C2 C3 C4 C5 0.1(4) . . . . ?
C3 C4 C5 C6 -2.4(4) . . . . ?
C4 C5 C6 C1 1.6(4) . . . . ?
C4 C5 C6 S1 -176.06(19) . . . . ?
C2 C1 C6 C5 1.5(4) . . . . ?
N1 C1 C6 C5 -179.4(2) . . . . ?
C2 C1 C6 S1 179.22(19) . . . . ?
N1 C1 C6 S1 -1.8(3) . . . . ?
C7 S1 C6 C5 -143.1(2) . . . . ?
C7 S1 C6 C1 39.2(2) . . . . ?
C6 S1 C7 C8 139.3(2) . . . . ?
C6 S1 C7 C12 -40.1(2) . . . . ?
C12 C7 C8 C9 -1.6(4) . . . . ?
S1 C7 C8 C9 179.0(2) . . . . ?
C7 C8 C9 C10 1.0(4) . . . . ?
C8 C9 C10 C11 -0.6(4) . . . . ?
C9 C10 C11 C12 0.7(4) . . . . ?
C10 C11 C12 C7 -1.3(4) . . . . ?
C10 C11 C12 N1 176.4(2) . . . . ?
C8 C7 C12 C11 1.7(4) . . . . ?
S1 C7 C12 C11 -178.8(2) . . . . ?
C8 C7 C12 N1 -176.0(2) . . . . ?
S1 C7 C12 N1 3.4(3) . . . . ?
C1 N1 C12 C11 -131.4(3) . . . . ?
C13 N1 C12 C11 24.4(4) . . . . ?
C1 N1 C12 C7 46.3(3) . . . . ?
C13 N1 C12 C7 -157.9(2) . . . . ?
C12 N1 C13 C14 72.6(3) . . . . ?
C1 N1 C13 C14 -132.2(2) . . . . ?
C17 N2 C14 C15 73.8(3) . . . . ?
C16 N2 C14 C15 -166.2(2) . . . . ?
C18 N2 C14 C15 -46.1(3) . . . . ?
C17 N2 C14 C13 -49.9(3) . . . . ?
C16 N2 C14 C13 70.1(3) . . . . ?
C18 N2 C14 C13 -169.8(2) . . . . ?
N1 C13 C14 C15 68.1(3) . . . . ?
N1 C13 C14 N2 -166.8(2) . . . . ?
C17 N2 C18 C19 178.8(3) . . . . ?
C16 N2 C18 C19 63.1(3) . . . . ?
C14 N2 C18 C19 -58.4(3) . . . . ?
S3 N3 S2 O2 157.5(2) . . . . ?
S3 N3 S2 O1 21.4(3) . . . . ?
S3 N3 S2 C20 -92.5(3) . . . . ?
O2 S2 C20 F3 171.6(3) . . . . ?
O1 S2 C20 F3 -64.7(3) . . . . ?
N3 S2 C20 F3 58.8(3) . . . . ?
O2 S2 C20 F1 50.5(3) . . . . ?
O1 S2 C20 F1 174.3(3) . . . . ?
N3 S2 C20 F1 -62.3(3) . . . . ?
O2 S2 C20 F2 -68.3(4) . . . . ?
O1 S2 C20 F2 55.5(4) . . . . ?
N3 S2 C20 F2 178.9(3) . . . . ?
S2 N3 S3 O4 151.0(2) . . . . ?
S2 N3 S3 O3 13.1(3) . . . . ?
S2 N3 S3 C21 -99.6(2) . . . . ?
O4 S3 C21 F4 55.8(3) . . . . ?
O3 S3 C21 F4 -178.4(3) . . . . ?
N3 S3 C21 F4 -57.4(3) . . . . ?
O4 S3 C21 F6 176.5(3) . . . . ?
O3 S3 C21 F6 -57.7(3) . . . . ?
N3 S3 C21 F6 63.3(3) . . . . ?
O4 S3 C21 F5 -63.7(3) . . . . ?
O3 S3 C21 F5 62.1(3) . . . . ?
N3 S3 C21 F5 -176.9(3) . . . . ?
S3' N3' S2' O2' 80(3) . . . . ?
S3' N3' S2' O1' -51(3) . . . . ?
S3' N3' S2' C20' -165(2) . . . . ?
O2' S2' C20' F1' 101(3) . . . . ?
O1' S2' C20' F1' -138(3) . . . . ?
N3' S2' C20' F1' -16(3) . . . . ?
O2' S2' C20' F3' -137(3) . . . . ?
O1' S2' C20' F3' -16(3) . . . . ?
N3' S2' C20' F3' 105(3) . . . . ?
O2' S2' C20' F2' -19(3) . . . . ?
O1' S2' C20' F2' 102(3) . . . . ?
N3' S2' C20' F2' -137(3) . . . . ?
S2' N3' S3' O3' 11(3) . . . . ?
S2' N3' S3' O4' 149(3) . . . . ?
S2' N3' S3' C21' -102(3) . . . . ?
O3' S3' C21' F4' -131(3) . . . . ?
O4' S3' C21' F4' 102(3) . . . . ?
N3' S3' C21' F4' -8(2) . . . . ?
O3' S3' C21' F6' -11(3) . . . . ?
O4' S3' C21' F6' -138(3) . . . . ?
N3' S3' C21' F6' 112(2) . . . . ?
O3' S3' C21' F5' 110(3) . . . . ?
O4' S3' C21' F5' -17(3) . . . . ?
N3' S3' C21' F5' -127(2) . . . . ?

_refine_diff_density_max         0.510
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_m18095
_database_code_depnum_ccdc_archive 'CCDC 1955958'
loop_
_audit_author_name
_audit_author_address
'Sean Parkin'
;UKy
United States of America
;
# CIF edited on-the-fly by script CIFFIX (S. Parkin, 2000-2017). 
# CIFFIX: http://xray.uky.edu/people/parkin/programs/ciffix 
_audit_update_record             
;
2019-09-25 deposited with the CCDC.	2020-12-30 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         'C20 H30 N2 O4, 2(C2 F6 N O4 S2)'
_chemical_formula_sum            'C24 H30 F12 N4 O12 S4'
_chemical_formula_weight         922.76

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   18.0745(8)
_cell_length_b                   10.3931(4)
_cell_length_c                   20.0581(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.3667(16)
_cell_angle_gamma                90
_cell_volume                     3727.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(2)
_cell_measurement_reflns_used    9862
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      27.44

_exptl_crystal_description       flake
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_F_000             1880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.377
_shelx_estimated_absorpt_T_min   0.942
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   
; 
In addition to absorption, multi-scan techniques also correct other slowly 
varying changes in scale factor over reciprocal space, such as those caused 
by X-ray beam inhomogeneity, goniometer imperfection, crystal decomposition, 
crystal longer than the X-ray beam cross section, absorption by the crystal 
mount etc.  These account, by and large, for much of the difference between 
estimated values of Tmin and Tmax and the _exptl_absorpt_correction_ values. 
;

_exptl_special_details           
; 
The crystal was mounted using polyisobutene oil on the tip of a fine glass 
fibre, which was fastened in a copper mounting pin with electrical solder. 
It was placed directly into the cold gas stream of a liquid-nitrogen based 
cryostat (Hope, 1994; Parkin & Hope, 1998). 
 
Diffraction data were collected with the crystal at 90K, which is standard 
practice in this laboratory for the majority of flash-cooled crystals. 
;

_diffrn_ambient_temperature      90.0(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   microsource
_diffrn_measurement_device_type  'Bruker D8 Venture dual source'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean 5.6
_diffrn_reflns_number            62592
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.556
_diffrn_reflns_theta_max         27.515
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999

_reflns_number_total             8560
_reflns_number_gt                5748
_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       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'APEX3 (Bruker-AXS, 2016)'
_computing_data_reduction        'APEX3 (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015b)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'SHELX (Sheldrick, 2008) and CIFFIX (Parkin, 2013)'

_refine_special_details          
; 
Refinement progress was checked using Platon (Spek, 2009) and by 
an R-tensor (Parkin, 2000). The final model was further checked 
with the IUCr utility checkCIF. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+4.9319P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8560
_refine_ls_number_parameters     569
_refine_ls_number_restraints     275
_refine_ls_R_factor_all          0.0880
_refine_ls_R_factor_gt           0.0494
_refine_ls_wR_factor_ref         0.1244
_refine_ls_wR_factor_gt          0.1047
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.022
_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
O3 O 0.67846(10) 0.62006(18) 0.23468(9) 0.0303(4) Uani 1 1 d . . . . .
O4 O 0.60654(12) 0.7678(2) 0.11982(11) 0.0425(5) Uani 1 1 d . . . . .
N1 N 0.76799(12) 0.4794(2) 0.68055(10) 0.0243(5) Uani 1 1 d . . . . .
N2 N 0.74781(12) 0.4309(2) 0.33129(10) 0.0229(5) Uani 1 1 d . . . . .
C1 C 0.74183(15) 0.5796(3) 0.64138(13) 0.0261(6) Uani 1 1 d . . . . .
H1 H 0.726376 0.655896 0.661460 0.031 Uiso 1 1 calc R U . . .
C2 C 0.73741(15) 0.5718(2) 0.57262(12) 0.0240(5) Uani 1 1 d . . . . .
H2 H 0.720015 0.643428 0.545350 0.029 Uiso 1 1 calc R U . . .
C3 C 0.75827(14) 0.4595(2) 0.54277(12) 0.0208(5) Uani 1 1 d . . . . .
C4 C 0.78444(14) 0.3571(2) 0.58454(13) 0.0238(5) Uani 1 1 d . . . . .
H4 H 0.799402 0.279165 0.565663 0.029 Uiso 1 1 calc R U . . .
C5 C 0.78848(15) 0.3696(3) 0.65308(13) 0.0264(6) Uani 1 1 d . . . . .
H5 H 0.806000 0.299530 0.681491 0.032 Uiso 1 1 calc R U . . .
C6 C 0.77431(17) 0.4914(3) 0.75485(13) 0.0322(6) Uani 1 1 d . . . . .
H6A H 0.779693 0.404550 0.775299 0.039 Uiso 1 1 calc R U . . .
H6B H 0.727816 0.530009 0.766563 0.039 Uiso 1 1 calc R U . . .
C7 C 0.83963(18) 0.5725(3) 0.78373(14) 0.0375(7) Uani 1 1 d . . . . .
H7A H 0.847281 0.565762 0.833495 0.045 Uiso 1 1 calc R U . A 1
H7B H 0.885451 0.541208 0.767277 0.045 Uiso 1 1 calc R U . A 1
O1 O 0.82657(16) 0.7018(4) 0.7645(2) 0.0318(7) Uani 0.894(4) 1 d D . P B 1
C8 C 0.8911(2) 0.7803(5) 0.7674(2) 0.0371(9) Uani 0.894(4) 1 d D . P B 1
H8A H 0.876095 0.866777 0.749675 0.044 Uiso 0.894(4) 1 calc R U P B 1
H8B H 0.925098 0.742767 0.738105 0.044 Uiso 0.894(4) 1 calc R U P B 1
C9 C 0.9334(2) 0.7941(4) 0.83897(18) 0.0370(8) Uani 0.894(4) 1 d D . P B 1
H9A H 0.947189 0.707882 0.857781 0.044 Uiso 0.894(4) 1 calc R U P B 1
H9B H 0.980040 0.843520 0.837751 0.044 Uiso 0.894(4) 1 calc R U P B 1
O2 O 0.88875(12) 0.8576(2) 0.88015(11) 0.0368(6) Uani 0.894(4) 1 d D . P B 1
C10 C 0.9237(2) 0.8555(5) 0.94860(18) 0.0481(10) Uani 0.894(4) 1 d D . P B 1
H10A H 0.926844 0.766599 0.964994 0.072 Uiso 0.894(4) 1 calc R U P B 1
H10B H 0.894106 0.906778 0.976133 0.072 Uiso 0.894(4) 1 calc R U P B 1
H10C H 0.974112 0.891832 0.951720 0.072 Uiso 0.894(4) 1 calc R U P B 1
O1' O 0.8098(17) 0.712(4) 0.756(2) 0.0318(7) Uani 0.106(4) 1 d D . P B 2
C8' C 0.874(2) 0.789(5) 0.7466(15) 0.0371(9) Uani 0.106(4) 1 d D . P B 2
H8'1 H 0.860774 0.880831 0.739479 0.044 Uiso 0.106(4) 1 calc R U P B 2
H8'2 H 0.898373 0.757229 0.708656 0.044 Uiso 0.106(4) 1 calc R U P B 2
C9' C 0.9243(15) 0.765(4) 0.8171(12) 0.0370(8) Uani 0.106(4) 1 d D . P B 2
H9'1 H 0.964166 0.703554 0.810189 0.044 Uiso 0.106(4) 1 calc R U P B 2
H9'2 H 0.949072 0.847696 0.831883 0.044 Uiso 0.106(4) 1 calc R U P B 2
O2' O 0.8864(10) 0.7170(19) 0.8721(8) 0.0368(6) Uani 0.106(4) 1 d D . P B 2
C10' C 0.9048(19) 0.820(3) 0.9167(15) 0.0481(10) Uani 0.106(4) 1 d D . P B 2
H10D H 0.883515 0.804953 0.958226 0.072 Uiso 0.106(4) 1 calc R U P B 2
H10E H 0.959264 0.827299 0.927279 0.072 Uiso 0.106(4) 1 calc R U P B 2
H10F H 0.884299 0.900040 0.895578 0.072 Uiso 0.106(4) 1 calc R U P B 2
C11 C 0.73197(15) 0.3273(2) 0.36632(13) 0.0247(6) Uani 1 1 d . . . . .
H11 H 0.718880 0.248724 0.343412 0.030 Uiso 1 1 calc R U . . .
C12 C 0.73446(14) 0.3334(2) 0.43527(13) 0.0241(5) Uani 1 1 d . . . . .
H12 H 0.723456 0.259409 0.459822 0.029 Uiso 1 1 calc R U . . .
C13 C 0.75320(14) 0.4488(2) 0.46858(12) 0.0214(5) Uani 1 1 d . . . . .
C14 C 0.76867(15) 0.5552(2) 0.43067(12) 0.0242(5) Uani 1 1 d . . . . .
H14 H 0.780852 0.635475 0.452131 0.029 Uiso 1 1 calc R U . . .
C15 C 0.76623(15) 0.5436(2) 0.36219(13) 0.0254(6) Uani 1 1 d . . . . .
H15 H 0.777645 0.615780 0.336456 0.030 Uiso 1 1 calc R U . . .
C16 C 0.74501(15) 0.4235(3) 0.25696(12) 0.0264(6) Uani 1 1 d . . . . .
H16A H 0.746460 0.332218 0.243085 0.032 Uiso 1 1 calc R U . . .
H16B H 0.789349 0.467247 0.243809 0.032 Uiso 1 1 calc R U . . .
C17 C 0.67479(16) 0.4859(3) 0.22122(14) 0.0303(6) Uani 1 1 d . . . . .
H17A H 0.670543 0.470650 0.172093 0.036 Uiso 1 1 calc R U . . .
H17B H 0.630304 0.448460 0.237436 0.036 Uiso 1 1 calc R U . . .
C18 C 0.60780(15) 0.6813(3) 0.23101(14) 0.0295(6) Uani 1 1 d . . . . .
H18A H 0.615184 0.769317 0.249688 0.035 Uiso 1 1 calc R U . . .
H18B H 0.576811 0.633281 0.259398 0.035 Uiso 1 1 calc R U . . .
C19 C 0.56586(16) 0.6898(3) 0.15967(15) 0.0357(7) Uani 1 1 d . . . . .
H19A H 0.559417 0.602529 0.139868 0.043 Uiso 1 1 calc R U . . .
H19B H 0.515647 0.727197 0.160589 0.043 Uiso 1 1 calc R U . . .
C20 C 0.56629(19) 0.7959(4) 0.05832(17) 0.0520(9) Uani 1 1 d . . . . .
H20A H 0.552734 0.715800 0.033739 0.078 Uiso 1 1 calc R U . . .
H20B H 0.596586 0.849339 0.032452 0.078 Uiso 1 1 calc R U . . .
H20C H 0.520759 0.842567 0.064739 0.078 Uiso 1 1 calc R U . . .
N3 N 0.52987(13) 0.8326(2) 0.75429(12) 0.0323(5) Uani 1 1 d D . . . .
S1 S 0.45759(4) 0.87412(7) 0.78347(4) 0.03234(17) Uani 1 1 d D . . . .
O5 O 0.39031(11) 0.8062(2) 0.76027(11) 0.0424(5) Uani 1 1 d D . . . .
O6 O 0.45479(14) 1.0108(2) 0.78525(13) 0.0579(7) Uani 1 1 d D . . . .
S2 S 0.54321(4) 0.69893(7) 0.72071(3) 0.03020(17) Uani 1 1 d D . . . .
O7 O 0.62204(11) 0.6763(2) 0.73039(10) 0.0402(5) Uani 1 1 d D . . . .
O8 O 0.49519(12) 0.5968(2) 0.73152(12) 0.0466(6) Uani 1 1 d D . . . .
C21 C 0.48031(19) 0.8267(4) 0.87151(16) 0.0546(10) Uani 1 1 d D . . . .
F1 F 0.42585(12) 0.8584(3) 0.90561(10) 0.0759(8) Uani 1 1 d D . . . .
F2 F 0.49251(17) 0.7023(3) 0.87754(11) 0.0932(10) Uani 1 1 d D . . . .
F3 F 0.54086(12) 0.8872(3) 0.90101(11) 0.0945(10) Uani 1 1 d D . . . .
C22 C 0.5213(2) 0.7360(4) 0.63062(16) 0.0497(9) Uani 1 1 d D . . . .
F4 F 0.44983(12) 0.7646(2) 0.61461(10) 0.0647(6) Uani 1 1 d D . . . .
F5 F 0.56138(14) 0.8345(3) 0.61455(10) 0.0751(7) Uani 1 1 d D . . . .
F6 F 0.53712(14) 0.6353(3) 0.59507(10) 0.0811(8) Uani 1 1 d D . . . .
N4 N 0.7672(7) 0.3576(10) 1.0090(4) 0.0255(10) Uani 0.671(4) 1 d D . P C 1
S3 S 0.8071(2) 0.4134(6) 1.0783(3) 0.0280(6) Uani 0.671(4) 1 d D . P C 1
O9 O 0.7882(10) 0.5411(9) 1.0947(11) 0.0339(11) Uani 0.671(4) 1 d D . P C 1
O10 O 0.8078(3) 0.3156(5) 1.1286(3) 0.0433(14) Uani 0.671(4) 1 d D . P C 1
S4 S 0.7305(2) 0.4382(5) 0.9467(3) 0.0304(6) Uani 0.671(4) 1 d D . P C 1
O11 O 0.7475(4) 0.5722(7) 0.9467(5) 0.0478(17) Uani 0.671(4) 1 d D . P C 1
O12 O 0.7345(6) 0.3676(12) 0.8866(5) 0.045(2) Uani 0.671(4) 1 d D . P C 1
C23 C 0.9036(3) 0.4226(6) 1.0622(3) 0.0381(13) Uani 0.671(4) 1 d D . P C 1
F7 F 0.9111(2) 0.5108(4) 1.0148(2) 0.0545(10) Uani 0.671(4) 1 d D . P C 1
F8 F 0.9475(2) 0.4596(5) 1.1187(2) 0.0580(12) Uani 0.671(4) 1 d D . P C 1
F9 F 0.9274(2) 0.3111(4) 1.0425(2) 0.0621(12) Uani 0.671(4) 1 d D . P C 1
C24 C 0.6315(4) 0.4311(7) 0.9566(4) 0.069(2) Uani 0.671(4) 1 d D . P C 1
F10 F 0.6198(3) 0.4847(6) 1.0145(3) 0.106(2) Uani 0.671(4) 1 d D . P C 1
F11 F 0.5909(3) 0.4921(5) 0.9053(3) 0.108(2) Uani 0.671(4) 1 d D . P C 1
F12 F 0.6089(3) 0.3087(5) 0.9556(3) 0.0881(14) Uani 0.671(4) 1 d D . P C 1
N4' N 0.7585(15) 0.362(2) 1.0071(8) 0.0255(10) Uani 0.329(4) 1 d D . P C 2
S3' S 0.7923(5) 0.4144(13) 1.0785(7) 0.0280(6) Uani 0.329(4) 1 d D . P C 2
O9' O 0.783(2) 0.5474(18) 1.091(2) 0.0339(11) Uani 0.329(4) 1 d D . P C 2
O10' O 0.7735(6) 0.3234(13) 1.1268(6) 0.0433(14) Uani 0.329(4) 1 d D . P C 2
S4' S 0.7431(6) 0.4506(12) 0.9430(6) 0.0304(6) Uani 0.329(4) 1 d D . P C 2
O11' O 0.7736(9) 0.5757(15) 0.9501(11) 0.0478(17) Uani 0.329(4) 1 d D . P C 2
O12' O 0.7547(14) 0.375(3) 0.8863(11) 0.045(2) Uani 0.329(4) 1 d D . P C 2
C23' C 0.8912(7) 0.3898(11) 1.0807(6) 0.0381(13) Uani 0.329(4) 1 d D . P C 2
F7' F 0.9174(6) 0.4582(10) 1.0341(5) 0.0545(10) Uani 0.329(4) 1 d D . P C 2
F8' F 0.9285(6) 0.4232(10) 1.1397(5) 0.0580(12) Uani 0.329(4) 1 d D . P C 2
F9' F 0.9062(5) 0.2678(8) 1.0694(4) 0.0621(12) Uani 0.329(4) 1 d D . P C 2
C24' C 0.6431(7) 0.4712(13) 0.9332(7) 0.069(2) Uani 0.329(4) 1 d D . P C 2
F10' F 0.6266(7) 0.5393(14) 0.9836(6) 0.106(2) Uani 0.329(4) 1 d D . P C 2
F11' F 0.6234(6) 0.5375(11) 0.8767(6) 0.108(2) Uani 0.329(4) 1 d D . P C 2
F12' F 0.6092(6) 0.3605(11) 0.9295(7) 0.0881(14) Uani 0.329(4) 1 d D . P C 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O3 C18 1.419(3) . ?
O3 C17 1.420(3) . ?
O4 C20 1.369(4) . ?
O4 C19 1.417(4) . ?
N1 C5 1.343(3) . ?
N1 C1 1.348(3) . ?
N1 C6 1.483(3) . ?
N2 C11 1.339(3) . ?
N2 C15 1.345(3) . ?
N2 C16 1.486(3) . ?
C1 C2 1.372(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.389(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.394(3) . ?
C3 C13 1.482(3) . ?
C4 C5 1.372(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.497(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 O1 1.409(5) . ?
C7 O1' 1.62(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
O1 C8 1.418(4) . ?
C8 C9 1.531(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O2 1.401(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O2 C10 1.425(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
O1' C8' 1.442(19) . ?
C8' C9' 1.585(19) . ?
C8' H8'1 0.9900 . ?
C8' H8'2 0.9900 . ?
C9' O2' 1.470(18) . ?
C9' H9'1 0.9900 . ?
C9' H9'2 0.9900 . ?
O2' C10' 1.404(19) . ?
C10' H10D 0.9800 . ?
C10' H10E 0.9800 . ?
C10' H10F 0.9800 . ?
C11 C12 1.379(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(3) . ?
C14 C15 1.373(3) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.510(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.521(4) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N3 S1 1.568(2) . ?
N3 S2 1.578(2) . ?
S1 O6 1.422(2) . ?
S1 O5 1.424(2) . ?
S1 C21 1.822(3) . ?
S2 O8 1.407(2) . ?
S2 O7 1.429(2) . ?
S2 C22 1.834(3) . ?
C21 F2 1.314(4) . ?
C21 F1 1.319(4) . ?
C21 F3 1.325(4) . ?
C22 F4 1.319(4) . ?
C22 F5 1.320(4) . ?
C22 F6 1.321(4) . ?
N4 S4 1.569(6) . ?
N4 S3 1.580(6) . ?
S3 O9 1.421(6) . ?
S3 O10 1.431(5) . ?
S3 C23 1.822(6) . ?
S4 O12 1.421(6) . ?
S4 O11 1.427(6) . ?
S4 C24 1.832(7) . ?
C23 F9 1.317(6) . ?
C23 F7 1.341(6) . ?
C23 F8 1.341(6) . ?
C24 F11 1.333(7) . ?
C24 F10 1.333(8) . ?
C24 F12 1.334(8) . ?
N4' S3' 1.571(12) . ?
N4' S4' 1.574(12) . ?
S3' O9' 1.421(12) . ?
S3' O10' 1.430(11) . ?
S3' C23' 1.799(12) . ?
S4' O11' 1.412(12) . ?
S4' O12' 1.425(12) . ?
S4' C24' 1.802(12) . ?
C23' F7' 1.317(10) . ?
C23' F8' 1.320(12) . ?
C23' F9' 1.323(12) . ?
C24' F12' 1.301(12) . ?
C24' F10' 1.303(13) . ?
C24' F11' 1.330(13) . ?

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
C18 O3 C17 114.4(2) . . ?
C20 O4 C19 112.3(2) . . ?
C5 N1 C1 120.8(2) . . ?
C5 N1 C6 119.9(2) . . ?
C1 N1 C6 119.4(2) . . ?
C11 N2 C15 121.1(2) . . ?
C11 N2 C16 120.4(2) . . ?
C15 N2 C16 118.5(2) . . ?
N1 C1 C2 120.3(2) . . ?
N1 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C1 C2 C3 120.2(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 118.2(2) . . ?
C2 C3 C13 121.0(2) . . ?
C4 C3 C13 120.8(2) . . ?
C5 C4 C3 119.6(2) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
N1 C5 C4 120.9(2) . . ?
N1 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
N1 C6 C7 112.1(2) . . ?
N1 C6 H6A 109.2 . . ?
C7 C6 H6A 109.2 . . ?
N1 C6 H6B 109.2 . . ?
C7 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
O1 C7 C6 109.9(2) . . ?
C6 C7 O1' 99.6(11) . . ?
O1 C7 H7A 109.7 . . ?
C6 C7 H7A 109.7 . . ?
O1 C7 H7B 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
C7 O1 C8 115.7(3) . . ?
O1 C8 C9 112.9(3) . . ?
O1 C8 H8A 109.0 . . ?
C9 C8 H8A 109.0 . . ?
O1 C8 H8B 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
O2 C9 C8 110.2(3) . . ?
O2 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
O2 C9 H9B 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C9 O2 C10 110.4(3) . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8' O1' C7 108(3) . . ?
O1' C8' C9' 99.6(18) . . ?
O1' C8' H8'1 111.8 . . ?
C9' C8' H8'1 111.8 . . ?
O1' C8' H8'2 111.8 . . ?
C9' C8' H8'2 111.8 . . ?
H8'1 C8' H8'2 109.6 . . ?
O2' C9' C8' 116.9(19) . . ?
O2' C9' H9'1 108.1 . . ?
C8' C9' H9'1 108.1 . . ?
O2' C9' H9'2 108.1 . . ?
C8' C9' H9'2 108.1 . . ?
H9'1 C9' H9'2 107.3 . . ?
C10' O2' C9' 97.1(19) . . ?
O2' C10' H10D 109.5 . . ?
O2' C10' H10E 109.5 . . ?
H10D C10' H10E 109.5 . . ?
O2' C10' H10F 109.5 . . ?
H10D C10' H10F 109.5 . . ?
H10E C10' H10F 109.5 . . ?
N2 C11 C12 120.7(2) . . ?
N2 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C13 119.5(2) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 118.4(2) . . ?
C12 C13 C3 121.5(2) . . ?
C14 C13 C3 120.0(2) . . ?
C15 C14 C13 119.8(2) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
N2 C15 C14 120.5(2) . . ?
N2 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
N2 C16 C17 110.9(2) . . ?
N2 C16 H16A 109.4 . . ?
C17 C16 H16A 109.4 . . ?
N2 C16 H16B 109.4 . . ?
C17 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
O3 C17 C16 108.6(2) . . ?
O3 C17 H17A 110.0 . . ?
C16 C17 H17A 110.0 . . ?
O3 C17 H17B 110.0 . . ?
C16 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
O3 C18 C19 113.3(2) . . ?
O3 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
O3 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
O4 C19 C18 109.6(2) . . ?
O4 C19 H19A 109.8 . . ?
C18 C19 H19A 109.8 . . ?
O4 C19 H19B 109.8 . . ?
C18 C19 H19B 109.8 . . ?
H19A C19 H19B 108.2 . . ?
O4 C20 H20A 109.5 . . ?
O4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
S1 N3 S2 126.10(15) . . ?
O6 S1 O5 118.12(15) . . ?
O6 S1 N3 108.61(15) . . ?
O5 S1 N3 117.38(13) . . ?
O6 S1 C21 104.46(18) . . ?
O5 S1 C21 104.12(17) . . ?
N3 S1 C21 101.82(14) . . ?
O8 S2 O7 118.68(14) . . ?
O8 S2 N3 117.52(13) . . ?
O7 S2 N3 107.35(13) . . ?
O8 S2 C22 105.12(16) . . ?
O7 S2 C22 103.68(15) . . ?
N3 S2 C22 102.19(15) . . ?
F2 C21 F1 109.0(3) . . ?
F2 C21 F3 108.0(3) . . ?
F1 C21 F3 106.3(3) . . ?
F2 C21 S1 111.5(2) . . ?
F1 C21 S1 110.8(2) . . ?
F3 C21 S1 111.1(3) . . ?
F4 C22 F5 108.6(3) . . ?
F4 C22 F6 109.1(3) . . ?
F5 C22 F6 108.2(3) . . ?
F4 C22 S2 110.5(2) . . ?
F5 C22 S2 110.9(2) . . ?
F6 C22 S2 109.4(3) . . ?
S4 N4 S3 126.2(7) . . ?
O9 S3 O10 118.6(8) . . ?
O9 S3 N4 116.9(8) . . ?
O10 S3 N4 108.4(5) . . ?
O9 S3 C23 105.1(8) . . ?
O10 S3 C23 104.5(3) . . ?
N4 S3 C23 101.0(5) . . ?
O12 S4 O11 117.9(7) . . ?
O12 S4 N4 109.4(7) . . ?
O11 S4 N4 117.1(5) . . ?
O12 S4 C24 104.0(5) . . ?
O11 S4 C24 104.6(5) . . ?
N4 S4 C24 101.4(5) . . ?
F9 C23 F7 108.5(5) . . ?
F9 C23 F8 109.1(5) . . ?
F7 C23 F8 107.2(5) . . ?
F9 C23 S3 111.7(5) . . ?
F7 C23 S3 111.0(4) . . ?
F8 C23 S3 109.3(4) . . ?
F11 C24 F10 109.6(6) . . ?
F11 C24 F12 108.0(6) . . ?
F10 C24 F12 108.9(6) . . ?
F11 C24 S4 109.4(5) . . ?
F10 C24 S4 111.0(5) . . ?
F12 C24 S4 109.8(5) . . ?
S3' N4' S4' 122.8(14) . . ?
O9' S3' O10' 118.3(17) . . ?
O9' S3' N4' 117.6(17) . . ?
O10' S3' N4' 106.8(11) . . ?
O9' S3' C23' 106.1(16) . . ?
O10' S3' C23' 102.9(8) . . ?
N4' S3' C23' 103.1(11) . . ?
O11' S4' O12' 119.4(14) . . ?
O11' S4' N4' 115.9(12) . . ?
O12' S4' N4' 107.4(14) . . ?
O11' S4' C24' 105.8(10) . . ?
O12' S4' C24' 104.0(12) . . ?
N4' S4' C24' 102.4(11) . . ?
F7' C23' F8' 107.8(11) . . ?
F7' C23' F9' 106.9(11) . . ?
F8' C23' F9' 108.4(10) . . ?
F7' C23' S3' 111.3(9) . . ?
F8' C23' S3' 111.1(10) . . ?
F9' C23' S3' 111.1(9) . . ?
F12' C24' F10' 111.4(13) . . ?
F12' C24' F11' 110.1(11) . . ?
F10' C24' F11' 108.5(12) . . ?
F12' C24' S4' 111.(1) . . ?
F10' C24' S4' 108.7(10) . . ?
F11' C24' S4' 107.1(10) . . ?

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
C5 N1 C1 C2 -1.6(4) . . . . ?
C6 N1 C1 C2 178.3(2) . . . . ?
N1 C1 C2 C3 1.5(4) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C1 C2 C3 C13 179.4(2) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
C13 C3 C4 C5 -179.9(2) . . . . ?
C1 N1 C5 C4 1.1(4) . . . . ?
C6 N1 C5 C4 -178.8(2) . . . . ?
C3 C4 C5 N1 -0.4(4) . . . . ?
C5 N1 C6 C7 104.5(3) . . . . ?
C1 N1 C6 C7 -75.4(3) . . . . ?
N1 C6 C7 O1 69.2(4) . . . . ?
N1 C6 C7 O1' 70.3(19) . . . . ?
C6 C7 O1 C8 -158.9(4) . . . . ?
C7 O1 C8 C9 -63.0(6) . . . . ?
O1 C8 C9 O2 -64.0(5) . . . . ?
C8 C9 O2 C10 172.3(3) . . . . ?
C6 C7 O1' C8' -150(3) . . . . ?
C7 O1' C8' C9' -49(4) . . . . ?
O1' C8' C9' O2' -18(5) . . . . ?
C8' C9' O2' C10' -120(4) . . . . ?
C15 N2 C11 C12 -0.3(4) . . . . ?
C16 N2 C11 C12 180.0(2) . . . . ?
N2 C11 C12 C13 0.4(4) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C11 C12 C13 C3 -178.6(2) . . . . ?
C2 C3 C13 C12 -145.2(3) . . . . ?
C4 C3 C13 C12 35.0(4) . . . . ?
C2 C3 C13 C14 35.9(4) . . . . ?
C4 C3 C13 C14 -143.8(3) . . . . ?
C12 C13 C14 C15 -1.0(4) . . . . ?
C3 C13 C14 C15 177.9(2) . . . . ?
C11 N2 C15 C14 -0.5(4) . . . . ?
C16 N2 C15 C14 179.3(2) . . . . ?
C13 C14 C15 N2 1.1(4) . . . . ?
C11 N2 C16 C17 103.2(3) . . . . ?
C15 N2 C16 C17 -76.5(3) . . . . ?
C18 O3 C17 C16 -153.6(2) . . . . ?
N2 C16 C17 O3 66.8(3) . . . . ?
C17 O3 C18 C19 -69.8(3) . . . . ?
C20 O4 C19 C18 -170.3(3) . . . . ?
O3 C18 C19 O4 -63.7(3) . . . . ?
S2 N3 S1 O6 -158.11(18) . . . . ?
S2 N3 S1 O5 -20.8(2) . . . . ?
S2 N3 S1 C21 92.0(2) . . . . ?
S1 N3 S2 O8 -16.2(2) . . . . ?
S1 N3 S2 O7 -153.03(18) . . . . ?
S1 N3 S2 C22 98.2(2) . . . . ?
O6 S1 C21 F2 -173.4(3) . . . . ?
O5 S1 C21 F2 62.0(3) . . . . ?
N3 S1 C21 F2 -60.4(3) . . . . ?
O6 S1 C21 F1 65.0(3) . . . . ?
O5 S1 C21 F1 -59.5(3) . . . . ?
N3 S1 C21 F1 178.0(3) . . . . ?
O6 S1 C21 F3 -52.9(3) . . . . ?
O5 S1 C21 F3 -177.4(2) . . . . ?
N3 S1 C21 F3 60.1(3) . . . . ?
O8 S2 C22 F4 57.3(3) . . . . ?
O7 S2 C22 F4 -177.5(2) . . . . ?
N3 S2 C22 F4 -65.9(3) . . . . ?
O8 S2 C22 F5 177.8(2) . . . . ?
O7 S2 C22 F5 -57.0(3) . . . . ?
N3 S2 C22 F5 54.5(3) . . . . ?
O8 S2 C22 F6 -62.9(3) . . . . ?
O7 S2 C22 F6 62.3(3) . . . . ?
N3 S2 C22 F6 173.8(2) . . . . ?
S4 N4 S3 O9 21.7(15) . . . . ?
S4 N4 S3 O10 158.8(9) . . . . ?
S4 N4 S3 C23 -91.7(10) . . . . ?
S3 N4 S4 O12 151.1(9) . . . . ?
S3 N4 S4 O11 13.6(13) . . . . ?
S3 N4 S4 C24 -99.5(10) . . . . ?
O9 S3 C23 F9 -176.3(9) . . . . ?
O10 S3 C23 F9 58.1(6) . . . . ?
N4 S3 C23 F9 -54.4(6) . . . . ?
O9 S3 C23 F7 -55.2(9) . . . . ?
O10 S3 C23 F7 179.3(5) . . . . ?
N4 S3 C23 F7 66.8(6) . . . . ?
O9 S3 C23 F8 62.8(10) . . . . ?
O10 S3 C23 F8 -62.7(6) . . . . ?
N4 S3 C23 F8 -175.2(5) . . . . ?
O12 S4 C24 F11 -64.1(8) . . . . ?
O11 S4 C24 F11 60.1(7) . . . . ?
N4 S4 C24 F11 -177.7(6) . . . . ?
O12 S4 C24 F10 174.8(7) . . . . ?
O11 S4 C24 F10 -60.9(7) . . . . ?
N4 S4 C24 F10 61.2(7) . . . . ?
O12 S4 C24 F12 54.3(8) . . . . ?
O11 S4 C24 F12 178.6(6) . . . . ?
N4 S4 C24 F12 -59.3(7) . . . . ?
S4' N4' S3' O9' 24(3) . . . . ?
S4' N4' S3' O10' 159.3(18) . . . . ?
S4' N4' S3' C23' -93(2) . . . . ?
S3' N4' S4' O11' 11(3) . . . . ?
S3' N4' S4' O12' 147(2) . . . . ?
S3' N4' S4' C24' -104(2) . . . . ?
O9' S3' C23' F7' -61(2) . . . . ?
O10' S3' C23' F7' 174.0(12) . . . . ?
N4' S3' C23' F7' 63.1(13) . . . . ?
O9' S3' C23' F8' 59(2) . . . . ?
O10' S3' C23' F8' -65.9(12) . . . . ?
N4' S3' C23' F8' -176.8(11) . . . . ?
O9' S3' C23' F9' 179.9(19) . . . . ?
O10' S3' C23' F9' 55.0(12) . . . . ?
N4' S3' C23' F9' -55.9(12) . . . . ?
O11' S4' C24' F12' -176.9(14) . . . . ?
O12' S4' C24' F12' 56.5(17) . . . . ?
N4' S4' C24' F12' -55.1(14) . . . . ?
O11' S4' C24' F10' -54.0(15) . . . . ?
O12' S4' C24' F10' 179.4(16) . . . . ?
N4' S4' C24' F10' 67.7(14) . . . . ?
O11' S4' C24' F11' 62.9(14) . . . . ?
O12' S4' C24' F11' -63.6(16) . . . . ?
N4' S4' C24' F11' -175.3(12) . . . . ?

_refine_diff_density_max         0.657
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.068

