# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_u20150615mor1
_database_code_depnum_ccdc_archive 'CCDC 2098360'
loop_
_audit_author_name
_audit_author_address
'Katsuhiko Moriyama'
;Chiba University
Japan
;
_audit_update_record             
;
2021-07-22 deposited with the CCDC.	2021-10-05 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H23 F3 N2 O6 S'
_chemical_formula_iupac          ?
_chemical_formula_weight         488.47
_chemical_absolute_configuration rmad

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   16.1768(16)
_cell_length_b                   7.6356(7)
_cell_length_c                   18.1963(17)
_cell_angle_alpha                90
_cell_angle_beta                 92.555(4)
_cell_angle_gamma                90
_cell_volume                     2245.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9786
_cell_measurement_theta_min      2.7342
_cell_measurement_theta_max      68.4108
_cell_measurement_temperature    173

_exptl_crystal_description       Prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016

_exptl_absorpt_coefficient_mu    1.877
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS (Sheldrick 1996)'
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.91

_exptl_special_details           'SADABS (Sheldrick 1996)'

_diffrn_ambient_temperature      173

_diffrn_source                   'Bruker TXS fine-focus rotating anode'
_diffrn_source_type              ?

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'

_diffrn_measurement_device_type  'Bruker APEXII Ultra CCD area detector'
_diffrn_measurement_method       'Phi and Omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            27043
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_theta_min         2.430
_diffrn_reflns_theta_max         68.706
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21

_refine_special_details          
;
;

_reflns_number_total             7981
_reflns_number_gt                7640
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1544
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.049
_refine_ls_number_reflns         7981
_refine_ls_number_parameters     644
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1118P)²+0.4799P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.651
_refine_diff_density_min         -0.315
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
Flack x determined using 3331 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.055(6)
_reflns_Friedel_coverage         0.814
_reflns_Friedel_fraction_max     0.939
_reflns_Friedel_fraction_full    0.950

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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O O11A 0.5331(4) 0.4438(11) 0.3036(4) 0.0448(16) Uani d . P . 0.543(8) A 1
O O12A 0.5112(4) 0.4583(11) 0.4254(3) 0.057(2) Uani d . P . 0.543(8) A 1
C C41A 0.4973(7) 0.400(2) 0.3629(7) 0.037(3) Uani d . P . 0.543(8) A 1
C C42A 0.4310(5) 0.2634(10) 0.3557(5) 0.0409(19) Uani d . P . 0.543(8) A 1
F F6A 0.4349(3) 0.1627(7) 0.2945(3) 0.0548(16) Uani d . P . 0.543(8) A 1
O O11B 0.5325(8) 0.496(2) 0.3463(10) 0.099(4) Uani d . P . 0.457(8) A 2
O O12B 0.4759(8) 0.289(2) 0.2815(6) 0.103(4) Uani d . P . 0.457(8) A 2
C C41B 0.4928(18) 0.377(4) 0.3337(14) 0.074(8) Uani d . P . 0.457(8) A 2
C C42B 0.4436(10) 0.3093(18) 0.4053(8) 0.072(4) Uani d . P . 0.457(8) A 2
F F6B 0.4561(9) 0.412(2) 0.4607(5) 0.126(5) Uani d . P . 0.457(8) A 2
F F4 0.3595(2) 0.3221(9) 0.3701(4) 0.149(3) Uani d . . . 1.0 . .
F F5 0.4465(5) 0.1518(7) 0.4167(3) 0.145(3) Uani d . . . 1.0 . .
C C1 0.3695(3) 0.2739(8) 0.7708(3) 0.0593(12) Uani d . . . 1.0 . .
H H1A 0.3255 0.3302 0.7986 0.071 Uiso calc U . R 1.0 . .
H H1B 0.4016 0.194 0.8041 0.071 Uiso calc U . R 1.0 . .
C C2 0.4242(5) 0.4072(12) 0.7391(4) 0.100(3) Uani d . . . 1.0 . .
H H2A 0.4826 0.3819 0.754 0.12 Uiso calc U . R 1.0 . .
H H2B 0.4101 0.5247 0.7579 0.12 Uiso calc U . R 1.0 . .
C C3 0.4131(4) 0.4040(9) 0.6572(3) 0.0685(14) Uani d . . . 1.0 . .
H H3A 0.4602 0.3446 0.6349 0.082 Uiso calc U . R 1.0 . .
H H3B 0.4083 0.5243 0.6372 0.082 Uiso calc U . R 1.0 . .
C C4 0.3329(3) 0.3019(6) 0.6422(3) 0.0497(10) Uani d . . . 1.0 . .
H H4 0.2853 0.3841 0.6466 0.06 Uiso calc U . R 1.0 . .
C C5 0.3228(3) 0.2081(7) 0.5694(3) 0.0527(11) Uani d . . . 1.0 . .
H H5A 0.333 0.2903 0.5287 0.063 Uiso calc U . R 1.0 . .
H H5B 0.3634 0.1112 0.5675 0.063 Uiso calc U . R 1.0 . .
C C6 0.1744(3) 0.2604(6) 0.5390(3) 0.0500(10) Uani d . . . 1.0 . .
C C7 0.1108(3) 0.3010(6) 0.5854(3) 0.0455(10) Uani d . . . 1.0 . .
C C8 0.0532(3) 0.4274(7) 0.5611(3) 0.0570(12) Uani d . . . 1.0 . .
H H8 0.0094 0.4589 0.5915 0.068 Uiso calc U . R 1.0 . .
C C9 0.0592(4) 0.5077(9) 0.4925(4) 0.0717(16) Uani d . . . 1.0 . .
H H9 0.0202 0.595 0.4773 0.086 Uiso calc U . R 1.0 . .
C C10 0.1199(4) 0.4622(10) 0.4480(4) 0.0736(16) Uani d . . . 1.0 . .
H H10 0.1226 0.5154 0.401 0.088 Uiso calc U . R 1.0 . .
C C11 0.1776(4) 0.3403(9) 0.4699(3) 0.0636(13) Uani d . . . 1.0 . .
H H11 0.2202 0.3094 0.438 0.076 Uiso calc U . R 1.0 . .
C C12 0.1009(2) 0.2199(5) 0.6582(2) 0.0423(9) Uani d . . . 1.0 . .
C C13 0.2517(3) -0.1339(6) 0.4661(2) 0.0454(9) Uani d . . . 1.0 . .
C C14 0.1958(4) -0.1130(9) 0.4065(3) 0.0646(14) Uani d . . . 1.0 . .
H H14 0.1416 -0.0705 0.4137 0.077 Uiso calc U . R 1.0 . .
C C15 0.2199(4) -0.1546(9) 0.3369(3) 0.0693(15) Uani d . . . 1.0 . .
H H15 0.1823 -0.1363 0.296 0.083 Uiso calc U . R 1.0 . .
C C16 0.2963(4) -0.2212(7) 0.3254(3) 0.0579(12) Uani d . . . 1.0 . .
C C17 0.3519(3) -0.2418(7) 0.3861(3) 0.0586(12) Uani d . . . 1.0 . .
H H17 0.4058 -0.2863 0.379 0.07 Uiso calc U . R 1.0 . .
C C18 0.3294(3) -0.1985(7) 0.4558(3) 0.0529(11) Uani d . . . 1.0 . .
H H18 0.3675 -0.2132 0.4966 0.063 Uiso calc U . R 1.0 . .
C C19 0.3221(5) -0.2692(10) 0.2492(3) 0.0813(19) Uani d . . . 1.0 . .
H H19A 0.2736 -0.3088 0.2196 0.122 Uiso calc U . R 1.0 . .
H H19B 0.3632 -0.3634 0.2527 0.122 Uiso calc U . R 1.0 . .
H H19C 0.3462 -0.1665 0.226 0.122 Uiso calc U . R 1.0 . .
C C20 0.1354(4) 0.7656(8) 0.7481(3) 0.0700(15) Uani d . . . 1.0 . .
H H20A 0.0779 0.7759 0.7276 0.084 Uiso calc U . R 1.0 . .
H H20B 0.1738 0.8004 0.7098 0.084 Uiso calc U . R 1.0 . .
C C21 0.1528(4) 0.5841(8) 0.7737(3) 0.0712(16) Uani d . . . 1.0 . .
H H21A 0.2034 0.539 0.7515 0.085 Uiso calc U . R 1.0 . .
H H21B 0.106 0.5061 0.7591 0.085 Uiso calc U . R 1.0 . .
C C22 0.1649(3) 0.5894(6) 0.8573(3) 0.0571(12) Uani d . . . 1.0 . .
H H22A 0.1349 0.4918 0.8801 0.069 Uiso calc U . R 1.0 . .
H H22B 0.2243 0.5812 0.8724 0.069 Uiso calc U . R 1.0 . .
C C23 0.1294(3) 0.7649(5) 0.8795(3) 0.0440(9) Uani d . . . 1.0 . .
H H23 0.068 0.7529 0.8814 0.053 Uiso calc U . R 1.0 . .
C C24 0.1620(3) 0.8457(6) 0.9511(2) 0.0438(9) Uani d . . . 1.0 . .
H H24A 0.1292 0.9517 0.9614 0.053 Uiso calc U . R 1.0 . .
H H24B 0.1545 0.7615 0.9917 0.053 Uiso calc U . R 1.0 . .
C C25 0.3125(2) 0.7696(5) 0.9722(2) 0.0388(8) Uani d . . . 1.0 . .
C C26 0.3783(3) 0.7304(5) 0.9271(2) 0.0421(9) Uani d . . . 1.0 . .
C C27 0.4372(3) 0.6098(7) 0.9526(3) 0.0536(11) Uani d . . . 1.0 . .
H H27 0.4822 0.5828 0.9228 0.064 Uiso calc U . R 1.0 . .
C C28 0.4321(4) 0.5291(7) 1.0190(4) 0.0658(15) Uani d . . . 1.0 . .
H H28 0.473 0.4461 1.0347 0.079 Uiso calc U . R 1.0 . .
C C29 0.3676(3) 0.5677(6) 1.0637(3) 0.0585(13) Uani d . . . 1.0 . .
H H29 0.3638 0.5114 1.11 0.07 Uiso calc U . R 1.0 . .
C C30 0.3082(3) 0.6896(6) 1.0403(3) 0.0498(10) Uani d . . . 1.0 . .
H H30 0.2644 0.7184 1.0713 0.06 Uiso calc U . R 1.0 . .
C C31 0.3860(3) 0.8098(6) 0.8516(3) 0.0466(10) Uani d . . . 1.0 . .
C C32 0.2441(3) 1.1773(6) 1.0420(2) 0.0419(9) Uani d . . . 1.0 . .
C C33 0.2958(3) 1.1422(6) 1.1025(3) 0.0512(11) Uani d . . . 1.0 . .
H H33 0.3467 1.0824 1.0974 0.061 Uiso calc U . R 1.0 . .
C C34 0.2717(4) 1.1964(8) 1.1714(3) 0.0632(13) Uani d . . . 1.0 . .
H H34 0.3071 1.176 1.2136 0.076 Uiso calc U . R 1.0 . .
C C35 0.1965(4) 1.2798(7) 1.1788(3) 0.0592(12) Uani d . . . 1.0 . .
C C36 0.1471(3) 1.3141(7) 1.1178(3) 0.0550(12) Uani d . . . 1.0 . .
H H36 0.0962 1.3739 1.1231 0.066 Uiso calc U . R 1.0 . .
C C37 0.1695(3) 1.2637(6) 1.0482(3) 0.0472(10) Uani d . . . 1.0 . .
H H37 0.1346 1.2878 1.006 0.057 Uiso calc U . R 1.0 . .
C C38 0.1701(5) 1.3316(10) 1.2551(3) 0.0823(19) Uani d . . . 1.0 . .
H H38A 0.1865 1.2397 1.2905 0.123 Uiso calc U . R 1.0 . .
H H38B 0.1099 1.3464 1.2542 0.123 Uiso calc U . R 1.0 . .
H H38C 0.1969 1.442 1.2698 0.123 Uiso calc U . R 1.0 . .
C C39 0.0055(3) 0.6819(6) 0.1319(2) 0.0446(9) Uani d . . . 1.0 . .
C C40 0.0534(3) 0.8546(7) 0.1413(3) 0.0514(10) Uani d . . . 1.0 . .
F F1 0.13450(19) 0.8283(6) 0.1379(2) 0.0794(10) Uani d . . . 1.0 . .
F F2 0.0426(3) 0.9355(5) 0.20490(19) 0.0784(10) Uani d . . . 1.0 . .
F F3 0.0330(3) 0.9684(5) 0.0886(2) 0.0779(10) Uani d . . . 1.0 . .
N N1 0.3333(2) 0.1767(5) 0.7054(2) 0.0455(8) Uani d . . . 1.0 . .
H H1C 0.3646 0.0809 0.6958 0.055 Uiso calc U . R 1.0 . .
H H1D 0.2809 0.1408 0.7138 0.055 Uiso calc U . R 1.0 . .
N N2 0.2372(2) 0.1374(5) 0.5613(2) 0.0485(9) Uani d . . . 1.0 . .
N N3 0.1481(2) 0.8777(5) 0.81539(19) 0.0429(8) Uani d . . . 1.0 . .
H H3C 0.2012 0.9169 0.8195 0.052 Uiso calc U . R 1.0 . .
H H3D 0.1135 0.9718 0.8129 0.052 Uiso calc U . R 1.0 . .
N N4 0.2497(2) 0.8936(4) 0.94943(18) 0.0381(7) Uani d . . . 1.0 . .
O O1 0.1352(2) -0.0973(5) 0.5588(2) 0.0583(9) Uani d . . . 1.0 . .
O O2 0.2783(2) -0.1540(6) 0.6071(2) 0.0638(9) Uani d . . . 1.0 . .
O O3 0.15755(18) 0.1678(4) 0.69989(17) 0.0460(7) Uani d . . . 1.0 . .
O O4 0.02366(19) 0.2168(6) 0.67603(19) 0.0583(9) Uani d . . . 1.0 . .
H H4A 0.0203 0.17 0.7176 0.087 Uiso calc U . R 1.0 . .
O O5 0.32833(19) 0.8586(5) 0.81186(16) 0.0487(7) Uani d . . . 1.0 . .
O O6 0.4634(2) 0.8144(6) 0.8332(2) 0.0631(9) Uani d . . . 1.0 . .
H H6 0.4653 0.8361 0.7881 0.095 Uiso calc U . R 1.0 . .
O O7 0.3612(2) 1.1156(4) 0.95076(17) 0.0473(7) Uani d . . . 1.0 . .
O O8 0.2204(2) 1.1883(4) 0.89967(17) 0.0480(7) Uani d . . . 1.0 . .
O O9 -0.0149(2) 0.6092(5) 0.18996(19) 0.0557(8) Uani d . . . 1.0 . .
O O10 -0.0043(3) 0.6305(6) 0.0692(2) 0.0682(10) Uani d . . . 1.0 . .
S S1 0.22209(7) -0.07275(15) 0.55455(6) 0.0481(3) Uani d . . . 1.0 . .
S S2 0.27321(6) 1.10431(11) 0.95413(5) 0.0383(2) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O11A C41A . 1.291(14) ?
O12A C41A . 1.232(16) ?
C41A C42A . 1.498(18) ?
C42A F4 . 1.279(8) ?
C42A F6A . 1.356(10) ?
C42A F5 . 1.412(10) ?
O11B C41B . 1.13(3) ?
O12B C41B . 1.19(3) ?
C41B C42B . 1.64(3) ?
C42B F5 . 1.221(14) ?
C42B F6B . 1.29(2) ?
C42B F4 . 1.482(18) ?
C1 C2 . 1.481(9) ?
C1 N1 . 1.499(6) ?
C1 H1A . 0.99 ?
C1 H1B . 0.99 ?
C2 C3 . 1.495(9) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C4 . 1.527(7) ?
C3 H3A . 0.99 ?
C3 H3B . 0.99 ?
C4 N1 . 1.496(6) ?
C4 C5 . 1.507(7) ?
C4 H4 . 1.0 ?
C5 N2 . 1.488(6) ?
C5 H5A . 0.99 ?
C5 H5B . 0.99 ?
C6 C7 . 1.395(7) ?
C6 C11 . 1.400(8) ?
C6 N2 . 1.428(6) ?
C7 C8 . 1.400(7) ?
C7 C12 . 1.477(7) ?
C8 C9 . 1.397(9) ?
C8 H8 . 0.95 ?
C9 C10 . 1.347(10) ?
C9 H9 . 0.95 ?
C10 C11 . 1.365(9) ?
C10 H10 . 0.95 ?
C11 H11 . 0.95 ?
C12 O3 . 1.230(5) ?
C12 O4 . 1.305(5) ?
C13 C18 . 1.371(6) ?
C13 C14 . 1.388(7) ?
C13 S1 . 1.763(4) ?
C14 C15 . 1.380(8) ?
C14 H14 . 0.95 ?
C15 C16 . 1.362(8) ?
C15 H15 . 0.95 ?
C16 C17 . 1.402(8) ?
C16 C19 . 1.509(7) ?
C17 C18 . 1.375(7) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?
C20 C21 . 1.486(9) ?
C20 N3 . 1.500(6) ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C21 C22 . 1.526(8) ?
C21 H21A . 0.99 ?
C21 H21B . 0.99 ?
C22 C23 . 1.519(6) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 N3 . 1.492(6) ?
C23 C24 . 1.515(6) ?
C23 H23 . 1.0 ?
C24 N4 . 1.468(5) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C30 . 1.387(6) ?
C25 C26 . 1.404(6) ?
C25 N4 . 1.435(5) ?
C26 C27 . 1.390(6) ?
C26 C31 . 1.511(7) ?
C27 C28 . 1.363(9) ?
C27 H27 . 0.95 ?
C28 C29 . 1.383(9) ?
C28 H28 . 0.95 ?
C29 C30 . 1.390(7) ?
C29 H29 . 0.95 ?
C30 H30 . 0.95 ?
C31 O5 . 1.214(6) ?
C31 O6 . 1.310(6) ?
C32 C33 . 1.380(6) ?
C32 C37 . 1.385(6) ?
C32 S2 . 1.776(4) ?
C33 C34 . 1.391(7) ?
C33 H33 . 0.95 ?
C34 C35 . 1.384(8) ?
C34 H34 . 0.95 ?
C35 C36 . 1.365(8) ?
C35 C38 . 1.523(7) ?
C36 C37 . 1.387(7) ?
C36 H36 . 0.95 ?
C37 H37 . 0.95 ?
C38 H38A . 0.98 ?
C38 H38B . 0.98 ?
C38 H38C . 0.98 ?
C39 O10 . 1.211(6) ?
C39 O9 . 1.251(6) ?
C39 C40 . 1.535(7) ?
C40 F3 . 1.326(6) ?
C40 F2 . 1.330(6) ?
C40 F1 . 1.331(6) ?
N1 H1C . 0.91 ?
N1 H1D . 0.91 ?
N2 S1 . 1.627(4) ?
N3 H3C . 0.91 ?
N3 H3D . 0.91 ?
N4 S2 . 1.655(3) ?
O1 S1 . 1.424(4) ?
O2 S1 . 1.431(4) ?
O4 H4A . 0.84 ?
O6 H6 . 0.84 ?
O7 S2 . 1.430(3) ?
O8 S2 . 1.431(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O12A C41A O11A . . 127.5(14) ?
O12A C41A C42A . . 115.6(10) ?
O11A C41A C42A . . 116.9(13) ?
F4 C42A F6A . . 116.2(8) ?
F4 C42A F5 . . 100.5(7) ?
F6A C42A F5 . . 106.8(6) ?
F4 C42A C41A . . 112.9(8) ?
F6A C42A C41A . . 114.1(8) ?
F5 C42A C41A . . 104.5(8) ?
O11B C41B O12B . . 137.(3) ?
O11B C41B C42B . . 113.(2) ?
O12B C41B C42B . . 111.(3) ?
F5 C42B F6B . . 117.8(14) ?
F5 C42B F4 . . 99.6(12) ?
F6B C42B F4 . . 114.0(12) ?
F5 C42B C41B . . 115.4(14) ?
F6B C42B C41B . . 111.4(16) ?
F4 C42B C41B . . 96.0(13) ?
C2 C1 N1 . . 104.5(5) ?
C2 C1 H1A . . 110.8 ?
N1 C1 H1A . . 110.8 ?
C2 C1 H1B . . 110.8 ?
N1 C1 H1B . . 110.8 ?
H1A C1 H1B . . 108.9 ?
C1 C2 C3 . . 109.2(5) ?
C1 C2 H2A . . 109.8 ?
C3 C2 H2A . . 109.8 ?
C1 C2 H2B . . 109.8 ?
C3 C2 H2B . . 109.8 ?
H2A C2 H2B . . 108.3 ?
C2 C3 C4 . . 104.5(5) ?
C2 C3 H3A . . 110.9 ?
C4 C3 H3A . . 110.9 ?
C2 C3 H3B . . 110.9 ?
C4 C3 H3B . . 110.9 ?
H3A C3 H3B . . 108.9 ?
N1 C4 C5 . . 111.6(4) ?
N1 C4 C3 . . 102.4(4) ?
C5 C4 C3 . . 117.2(4) ?
N1 C4 H4 . . 108.4 ?
C5 C4 H4 . . 108.4 ?
C3 C4 H4 . . 108.4 ?
N2 C5 C4 . . 108.9(4) ?
N2 C5 H5A . . 109.9 ?
C4 C5 H5A . . 109.9 ?
N2 C5 H5B . . 109.9 ?
C4 C5 H5B . . 109.9 ?
H5A C5 H5B . . 108.3 ?
C7 C6 C11 . . 120.3(5) ?
C7 C6 N2 . . 120.5(4) ?
C11 C6 N2 . . 119.2(5) ?
C6 C7 C8 . . 117.4(5) ?
C6 C7 C12 . . 124.2(4) ?
C8 C7 C12 . . 118.4(4) ?
C9 C8 C7 . . 120.9(5) ?
C9 C8 H8 . . 119.5 ?
C7 C8 H8 . . 119.5 ?
C10 C9 C8 . . 120.4(6) ?
C10 C9 H9 . . 119.8 ?
C8 C9 H9 . . 119.8 ?
C9 C10 C11 . . 120.5(6) ?
C9 C10 H10 . . 119.7 ?
C11 C10 H10 . . 119.7 ?
C10 C11 C6 . . 120.5(6) ?
C10 C11 H11 . . 119.8 ?
C6 C11 H11 . . 119.8 ?
O3 C12 O4 . . 122.4(4) ?
O3 C12 C7 . . 125.5(4) ?
O4 C12 C7 . . 112.0(4) ?
C18 C13 C14 . . 120.2(4) ?
C18 C13 S1 . . 120.5(3) ?
C14 C13 S1 . . 119.3(4) ?
C15 C14 C13 . . 119.4(5) ?
C15 C14 H14 . . 120.3 ?
C13 C14 H14 . . 120.3 ?
C16 C15 C14 . . 121.5(5) ?
C16 C15 H15 . . 119.3 ?
C14 C15 H15 . . 119.3 ?
C15 C16 C17 . . 118.4(5) ?
C15 C16 C19 . . 121.4(6) ?
C17 C16 C19 . . 120.2(5) ?
C18 C17 C16 . . 120.9(5) ?
C18 C17 H17 . . 119.5 ?
C16 C17 H17 . . 119.5 ?
C13 C18 C17 . . 119.6(5) ?
C13 C18 H18 . . 120.2 ?
C17 C18 H18 . . 120.2 ?
C16 C19 H19A . . 109.5 ?
C16 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
C16 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C21 C20 N3 . . 105.0(5) ?
C21 C20 H20A . . 110.7 ?
N3 C20 H20A . . 110.7 ?
C21 C20 H20B . . 110.7 ?
N3 C20 H20B . . 110.7 ?
H20A C20 H20B . . 108.8 ?
C20 C21 C22 . . 107.6(4) ?
C20 C21 H21A . . 110.2 ?
C22 C21 H21A . . 110.2 ?
C20 C21 H21B . . 110.2 ?
C22 C21 H21B . . 110.2 ?
H21A C21 H21B . . 108.5 ?
C23 C22 C21 . . 104.8(4) ?
C23 C22 H22A . . 110.8 ?
C21 C22 H22A . . 110.8 ?
C23 C22 H22B . . 110.8 ?
C21 C22 H22B . . 110.8 ?
H22A C22 H22B . . 108.9 ?
N3 C23 C24 . . 111.3(3) ?
N3 C23 C22 . . 102.1(4) ?
C24 C23 C22 . . 117.9(4) ?
N3 C23 H23 . . 108.4 ?
C24 C23 H23 . . 108.4 ?
C22 C23 H23 . . 108.4 ?
N4 C24 C23 . . 112.5(3) ?
N4 C24 H24A . . 109.1 ?
C23 C24 H24A . . 109.1 ?
N4 C24 H24B . . 109.1 ?
C23 C24 H24B . . 109.1 ?
H24A C24 H24B . . 107.8 ?
C30 C25 C26 . . 119.8(4) ?
C30 C25 N4 . . 119.0(4) ?
C26 C25 N4 . . 121.1(4) ?
C27 C26 C25 . . 118.2(4) ?
C27 C26 C31 . . 119.0(4) ?
C25 C26 C31 . . 122.7(4) ?
C28 C27 C26 . . 121.9(5) ?
C28 C27 H27 . . 119.1 ?
C26 C27 H27 . . 119.1 ?
C27 C28 C29 . . 120.1(5) ?
C27 C28 H28 . . 120.0 ?
C29 C28 H28 . . 120.0 ?
C28 C29 C30 . . 119.5(5) ?
C28 C29 H29 . . 120.3 ?
C30 C29 H29 . . 120.3 ?
C25 C30 C29 . . 120.5(5) ?
C25 C30 H30 . . 119.8 ?
C29 C30 H30 . . 119.8 ?
O5 C31 O6 . . 123.8(5) ?
O5 C31 C26 . . 124.9(4) ?
O6 C31 C26 . . 111.2(4) ?
C33 C32 C37 . . 121.8(4) ?
C33 C32 S2 . . 118.9(4) ?
C37 C32 S2 . . 119.4(3) ?
C32 C33 C34 . . 118.5(5) ?
C32 C33 H33 . . 120.7 ?
C34 C33 H33 . . 120.7 ?
C35 C34 C33 . . 120.5(5) ?
C35 C34 H34 . . 119.7 ?
C33 C34 H34 . . 119.7 ?
C36 C35 C34 . . 119.6(5) ?
C36 C35 C38 . . 120.9(6) ?
C34 C35 C38 . . 119.5(6) ?
C35 C36 C37 . . 121.5(5) ?
C35 C36 H36 . . 119.2 ?
C37 C36 H36 . . 119.2 ?
C32 C37 C36 . . 118.1(4) ?
C32 C37 H37 . . 121.0 ?
C36 C37 H37 . . 121.0 ?
C35 C38 H38A . . 109.5 ?
C35 C38 H38B . . 109.5 ?
H38A C38 H38B . . 109.5 ?
C35 C38 H38C . . 109.5 ?
H38A C38 H38C . . 109.5 ?
H38B C38 H38C . . 109.5 ?
O10 C39 O9 . . 128.6(5) ?
O10 C39 C40 . . 115.3(4) ?
O9 C39 C40 . . 116.0(4) ?
F3 C40 F2 . . 106.7(4) ?
F3 C40 F1 . . 106.2(4) ?
F2 C40 F1 . . 106.2(4) ?
F3 C40 C39 . . 112.0(4) ?
F2 C40 C39 . . 114.3(4) ?
F1 C40 C39 . . 111.0(4) ?
C4 N1 C1 . . 106.4(4) ?
C4 N1 H1C . . 110.5 ?
C1 N1 H1C . . 110.5 ?
C4 N1 H1D . . 110.5 ?
C1 N1 H1D . . 110.5 ?
H1C N1 H1D . . 108.6 ?
C6 N2 C5 . . 115.9(4) ?
C6 N2 S1 . . 121.6(3) ?
C5 N2 S1 . . 120.1(3) ?
C23 N3 C20 . . 106.5(4) ?
C23 N3 H3C . . 110.4 ?
C20 N3 H3C . . 110.4 ?
C23 N3 H3D . . 110.4 ?
C20 N3 H3D . . 110.4 ?
H3C N3 H3D . . 108.6 ?
C25 N4 C24 . . 120.1(3) ?
C25 N4 S2 . . 118.0(3) ?
C24 N4 S2 . . 117.5(3) ?
C12 O4 H4A . . 109.5 ?
C31 O6 H6 . . 109.5 ?
O1 S1 O2 . . 120.4(2) ?
O1 S1 N2 . . 105.7(2) ?
O2 S1 N2 . . 106.8(2) ?
O1 S1 C13 . . 108.9(2) ?
O2 S1 C13 . . 107.8(2) ?
N2 S1 C13 . . 106.5(2) ?
O7 S2 O8 . . 120.5(2) ?
O7 S2 N4 . . 106.44(19) ?
O8 S2 N4 . . 105.76(19) ?
O7 S2 C32 . . 108.90(19) ?
O8 S2 C32 . . 108.0(2) ?
N4 S2 C32 . . 106.39(19) ?

