# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_C2_cis_4
_database_code_depnum_ccdc_archive 'CCDC 1952403'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;
_audit_creation_date             2016-09-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H34 F12 N2 O8 S2'
_chemical_formula_sum            'C32 H34 F12 N2 O8 S2'
_chemical_formula_weight         866.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H34 F12 N2 O8 S2'
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   18.2004(5)
_cell_length_b                   12.6594(2)
_cell_length_c                   19.4388(5)
_cell_angle_alpha                90
_cell_angle_beta                 121.245(3)
_cell_angle_gamma                90
_cell_volume                     3829.20(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4064
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      73.5800
_cell_measurement_theta_min      4.3770
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.256
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1776
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 1 0.1433
2 -5 -2 0.1138
-2 5 2 0.1138
4 3 -5 0.0998
-4 -3 5 0.0998
-1 0 1 0.0607
-2 0 -1 0.1102
4 -1 1 0.1474
5 -2 -4 0.1146
-5 2 4 0.0906
0 0 -1 0.1205
5 5 -3 0.1228

_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.197
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0003 0.0005 0.9991 -0.0487 -0.0324 -0.0718
2.0002 -4.9974 -1.9926 0.3389 0.4340 -0.3192
-2.0002 4.9974 1.9926 -0.3389 -0.4340 0.3192
3.9967 2.9955 -4.9999 0.3148 -0.3659 0.2846
-3.9967 -2.9955 4.9999 -0.3148 0.3659 -0.2846
-0.9994 0.0005 0.9993 -0.0903 0.0265 -0.0041
-1.9998 -0.0005 -0.9986 -0.0346 0.1502 0.2074
3.9995 -0.9989 0.9994 0.1495 -0.1707 -0.4084
4.9980 -2.0005 -3.9951 0.4661 0.0298 -0.1824
-4.9980 2.0005 3.9951 -0.4661 -0.0298 0.1824
-0.0003 -0.0005 -0.9991 0.0487 0.0324 0.0718
4.9965 4.9950 -3.0044 0.1958 -0.6844 0.2041

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0128
_diffrn_reflns_av_unetI/netI     0.0169
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            6955
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         73.513
_diffrn_reflns_theta_min         4.417
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     34.00 113.00   1.00    8.00    --  110.40-111.00  30.00   79
  2  ω     68.00 131.00   1.00    8.00    --  110.40 -77.00  30.00   63
  3  ω     81.00 167.00   1.00    8.00    --  110.40  45.00  60.00   86
  4  ω    104.00 167.00   1.00    8.00    --  110.40 111.00   0.00   63
  5  ω    106.00 169.00   1.00    8.00    --  110.40  61.00 120.00   63
  6  ω     80.00 178.00   1.00    8.00    --  110.40  77.00  90.00   98
  7  ω     66.00 103.00   1.00    2.00    --   37.56 178.00 120.00   37
  8  ω   -115.00  -6.00   1.00    2.00    --  -37.56 -57.00  60.00  109
  9  ω   -115.00  -8.00   1.00    2.00    --  -37.56 -57.00-180.00  107
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0416272000
_diffrn_orient_matrix_UB_12      -0.0317370000
_diffrn_orient_matrix_UB_13      -0.0486990000
_diffrn_orient_matrix_UB_21      -0.0589408000
_diffrn_orient_matrix_UB_22      -0.0975302000
_diffrn_orient_matrix_UB_23      -0.0323584000
_diffrn_orient_matrix_UB_31      -0.0678032000
_diffrn_orient_matrix_UB_32      0.0654125000
_diffrn_orient_matrix_UB_33      -0.0719261000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3328
_reflns_number_total             3759
_reflns_odcompleteness_completeness 99.83
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.29
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2015)'
_refine_diff_density_max         0.678
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     310
_refine_ls_number_reflns         3759
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0584
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1250P)²+2.5050P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.1915
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All S(H) groups
2. Uiso/Uaniso restraints and constraints
F4A \\sim F4B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
F5A \\sim F5B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
F6A \\sim F6B: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
F1B \\sim F1A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
F2B \\sim F2A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
F3B \\sim F3A: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
3. Others
 Sof(F4B)=Sof(F5B)=Sof(F6B)=1-FVAR(1)
 Sof(F4A)=Sof(F5A)=Sof(F6A)=FVAR(1)
 Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(2)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C4(H4), C6(H6)
4.b Secondary CH2 refined with riding coordinates:
 C1(H1B,H1C), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C7(H7A,H7B)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1A), C10(H10), C12(H12), C14(H14)
4.d Idealised tetrahedral OH refined as rotating group:
 S1(H1)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.33676(4) 0.17748(6) 0.36799(3) 0.0643(3) Uani 1 1 d . . . . .
H1 H 0.2912 0.1196 0.3784 0.077 Uiso 1 1 calc GR . . . .
F1A F 0.3680(6) 0.5303(10) 0.8866(7) 0.101(4) Uani 0.421(13) 1 d . U P A 1
F2A F 0.4382(14) 0.3942(8) 0.9117(5) 0.156(8) Uani 0.421(13) 1 d . U P A 1
F3A F 0.4939(4) 0.5467(14) 0.9215(5) 0.125(5) Uani 0.421(13) 1 d . U P A 1
F1B F 0.3793(6) 0.5499(6) 0.8927(5) 0.109(3) Uani 0.579(13) 1 d . U P A 2
F2B F 0.3689(6) 0.3882(5) 0.8849(4) 0.1005(19) Uani 0.579(13) 1 d . U P A 2
F3B F 0.4926(3) 0.4521(8) 0.9283(3) 0.101(3) Uani 0.579(13) 1 d . U P A 2
F4A F 0.4195(6) 0.7334(8) 0.6590(9) 0.161(6) Uani 0.495(17) 1 d . U P B 1
F5A F 0.3299(11) 0.6610(5) 0.5524(4) 0.123(5) Uani 0.495(17) 1 d . U P B 1
F6A F 0.2916(8) 0.7269(8) 0.6272(9) 0.133(5) Uani 0.495(17) 1 d . U P B 1
F4B F 0.3952(12) 0.6817(7) 0.5982(12) 0.163(6) Uani 0.505(17) 1 d . U P B 2
F5B F 0.2664(8) 0.6668(7) 0.5661(8) 0.167(6) Uani 0.505(17) 1 d . U P B 2
F6B F 0.3527(15) 0.7517(5) 0.6672(7) 0.169(8) Uani 0.505(17) 1 d . U P B 2
O1 O 0.65523(12) 0.11605(17) 0.76903(11) 0.0682(5) Uani 1 1 d . . . . .
O2 O 0.52493(10) 0.16606(14) 0.60411(10) 0.0582(4) Uani 1 1 d . . . . .
O3 O 0.39960(11) 0.08091(12) 0.62098(9) 0.0547(4) Uani 1 1 d . . . . .
O4 O 0.33349(11) 0.32545(12) 0.51466(9) 0.0522(4) Uani 1 1 d . . . . .
N1 N 0.38807(11) 0.28311(13) 0.64696(10) 0.0449(4) Uani 1 1 d . . . . .
H1A H 0.4083 0.2298 0.6809 0.054 Uiso 1 1 calc R . . . .
C1 C 0.6498(2) 0.0132(2) 0.79617(17) 0.0717(8) Uani 1 1 d . . . . .
H1B H 0.6913 -0.0351 0.7940 0.086 Uiso 1 1 calc R . . . .
H1C H 0.5912 -0.0160 0.7617 0.086 Uiso 1 1 calc R . . . .
C2 C 0.66822(18) 0.1196(3) 0.70330(18) 0.0780(9) Uani 1 1 d . . . . .
H2A H 0.7158 0.0712 0.7143 0.094 Uiso 1 1 calc R . . . .
H2B H 0.6860 0.1920 0.6989 0.094 Uiso 1 1 calc R . . . .
C3 C 0.59107(19) 0.0901(3) 0.62519(16) 0.0756(9) Uani 1 1 d . . . . .
H3A H 0.6059 0.0873 0.5829 0.091 Uiso 1 1 calc R . . . .
H3B H 0.5707 0.0193 0.6295 0.091 Uiso 1 1 calc R . . . .
C4 C 0.44636(15) 0.13663(19) 0.53405(13) 0.0521(5) Uani 1 1 d . . . . .
H4 H 0.4506 0.0606 0.5227 0.063 Uiso 1 1 calc R . . . .
C5 C 0.43552(16) 0.2015(2) 0.46349(14) 0.0579(6) Uani 1 1 d . . . . .
H5A H 0.4848 0.1867 0.4567 0.070 Uiso 1 1 calc R . . . .
H5B H 0.4379 0.2773 0.4770 0.070 Uiso 1 1 calc R . . . .
C6 C 0.37572(14) 0.14690(16) 0.55356(12) 0.0478(5) Uani 1 1 d . . . . .
H6 H 0.3206 0.1202 0.5068 0.057 Uiso 1 1 calc R . . . .
C7 C 0.32981(19) 0.02441(19) 0.61897(16) 0.0641(7) Uani 1 1 d . . . . .
H7A H 0.3233 -0.0461 0.5944 0.077 Uiso 1 1 calc R . . . .
H7B H 0.2754 0.0638 0.5865 0.077 Uiso 1 1 calc R . . . .
C8 C 0.36344(13) 0.26134(16) 0.56969(12) 0.0438(4) Uani 1 1 d . . . . .
C9 C 0.38492(13) 0.38126(16) 0.67902(12) 0.0433(4) Uani 1 1 d . . . . .
C10 C 0.40024(13) 0.38190(18) 0.75695(13) 0.0487(5) Uani 1 1 d . . . . .
H10 H 0.4117 0.3176 0.7860 0.058 Uiso 1 1 calc R . . . .
C11 C 0.39880(16) 0.4764(2) 0.79200(14) 0.0577(6) Uani 1 1 d . . . . .
C12 C 0.38320(17) 0.5710(2) 0.75127(16) 0.0627(6) Uani 1 1 d . . . . .
H12 H 0.3829 0.6357 0.7759 0.075 Uiso 1 1 calc R . . . .
C13 C 0.36804(17) 0.56933(19) 0.67380(16) 0.0595(6) Uani 1 1 d . . . . .
C14 C 0.36863(16) 0.47583(17) 0.63691(14) 0.0516(5) Uani 1 1 d . . . . .
H14 H 0.3581 0.4763 0.5836 0.062 Uiso 1 1 calc R . . . .
C15 C 0.4162(2) 0.4746(3) 0.87636(17) 0.0836(11) Uani 1 1 d . . . . .
C16 C 0.3498(3) 0.6705(2) 0.6283(2) 0.0892(11) Uani 1 1 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
S1 H1 1.2000 . ?
S1 C5 1.819(2) . ?
F1A C15 1.220(9) . ?
F2A C15 1.176(8) . ?
F3A C15 1.522(10) . ?
F1B C15 1.298(6) . ?
F2B C15 1.454(7) . ?
F3B C15 1.256(5) . ?
F4A C16 1.348(8) . ?
F5A C16 1.330(8) . ?
F6A C16 1.268(8) . ?
F4B C16 1.245(10) . ?
F5B C16 1.365(10) . ?
F6B C16 1.260(7) . ?
O1 C1 1.428(4) . ?
O1 C2 1.415(4) . ?
O2 C3 1.425(3) . ?
O2 C4 1.421(3) . ?
O3 C6 1.419(3) . ?
O3 C7 1.441(3) . ?
O4 C8 1.223(3) . ?
N1 H1A 0.8800 . ?
N1 C8 1.354(3) . ?
N1 C9 1.404(3) . ?
C1 H1B 0.9900 . ?
C1 H1C 0.9900 . ?
C1 C7 1.498(4) 2_656 ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.485(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4 1.0000 . ?
C4 C5 1.521(4) . ?
C4 C6 1.523(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 H6 1.0000 . ?
C6 C8 1.523(3) . ?
C7 C1 1.498(4) 2_656 ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 C10 1.391(3) . ?
C9 C14 1.393(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(3) . ?
C11 C12 1.381(4) . ?
C11 C15 1.500(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(4) . ?
C13 C14 1.387(3) . ?
C13 C16 1.493(4) . ?
C14 H14 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 S1 H1 109.5 . . ?
C2 O1 C1 116.0(2) . . ?
C4 O2 C3 112.26(19) . . ?
C6 O3 C7 115.08(18) . . ?
C8 N1 H1A 116.4 . . ?
C8 N1 C9 127.29(18) . . ?
C9 N1 H1A 116.4 . . ?
O1 C1 H1B 110.3 . . ?
O1 C1 H1C 110.3 . . ?
O1 C1 C7 107.2(2) . 2_656 ?
H1B C1 H1C 108.5 . . ?
C7 C1 H1B 110.3 2_656 . ?
C7 C1 H1C 110.3 2_656 . ?
O1 C2 H2A 108.8 . . ?
O1 C2 H2B 108.8 . . ?
O1 C2 C3 113.8(3) . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
O2 C3 C2 109.5(2) . . ?
O2 C3 H3A 109.8 . . ?
O2 C3 H3B 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
O2 C4 H4 108.0 . . ?
O2 C4 C5 108.6(2) . . ?
O2 C4 C6 107.38(17) . . ?
C5 C4 H4 108.0 . . ?
C5 C4 C6 116.56(19) . . ?
C6 C4 H4 108.0 . . ?
S1 C5 H5A 108.4 . . ?
S1 C5 H5B 108.4 . . ?
C4 C5 S1 115.32(18) . . ?
C4 C5 H5A 108.4 . . ?
C4 C5 H5B 108.4 . . ?
H5A C5 H5B 107.5 . . ?
O3 C6 C4 106.62(17) . . ?
O3 C6 H6 108.8 . . ?
O3 C6 C8 112.16(17) . . ?
C4 C6 H6 108.8 . . ?
C4 C6 C8 111.44(19) . . ?
C8 C6 H6 108.8 . . ?
O3 C7 C1 107.8(2) . 2_656 ?
O3 C7 H7A 110.1 . . ?
O3 C7 H7B 110.1 . . ?
C1 C7 H7A 110.1 2_656 . ?
C1 C7 H7B 110.1 2_656 . ?
H7A C7 H7B 108.5 . . ?
O4 C8 N1 125.17(19) . . ?
O4 C8 C6 119.84(19) . . ?
N1 C8 C6 114.98(17) . . ?
C10 C9 N1 117.20(19) . . ?
C10 C9 C14 119.8(2) . . ?
C14 C9 N1 123.02(19) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(2) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 C15 118.5(2) . . ?
C12 C11 C10 121.2(2) . . ?
C12 C11 C15 120.3(2) . . ?
C11 C12 H12 120.8 . . ?
C11 C12 C13 118.5(2) . . ?
C13 C12 H12 120.8 . . ?
C12 C13 C14 121.7(2) . . ?
C12 C13 C16 119.3(2) . . ?
C14 C13 C16 119.0(2) . . ?
C9 C14 H14 120.5 . . ?
C13 C14 C9 119.1(2) . . ?
C13 C14 H14 120.5 . . ?
F1A C15 F3A 95.2(7) . . ?
F1A C15 C11 114.1(6) . . ?
F2A C15 F1A 117.4(9) . . ?
F2A C15 F3A 104.5(9) . . ?
F2A C15 C11 117.9(4) . . ?
F1B C15 F2B 96.4(5) . . ?
F1B C15 C11 114.5(5) . . ?
F2B C15 C11 109.6(3) . . ?
F3B C15 F1B 117.8(6) . . ?
F3B C15 F2B 102.2(4) . . ?
F3B C15 C11 113.7(3) . . ?
C11 C15 F3A 103.2(4) . . ?
F4A C16 C13 112.0(5) . . ?
F5A C16 F4A 101.3(8) . . ?
F5A C16 C13 115.4(3) . . ?
F6A C16 F4A 105.1(6) . . ?
F6A C16 F5A 106.8(7) . . ?
F6A C16 C13 114.8(5) . . ?
F4B C16 F5B 107.0(8) . . ?
F4B C16 F6B 110.9(8) . . ?
F4B C16 C13 112.2(5) . . ?
F5B C16 C13 107.4(5) . . ?
F6B C16 F5B 104.0(8) . . ?
F6B C16 C13 114.6(5) . . ?

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
C14 H14 O4 0.95 2.24 2.847(3) 120.8 .

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.274
_oxdiff_exptl_absorpt_empirical_full_min 0.782
####################################################################### 
# 
# 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_C2_cis_3b
_database_code_depnum_ccdc_archive 'CCDC 1952406'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;
_audit_creation_date             2016-10-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H42 F12 N2 O8 S2'
_chemical_formula_sum            'C36 H42 F12 N2 O8 S2'
_chemical_formula_weight         922.83
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H42 F12 N2 O8 S2'
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   8.68201(13)
_cell_length_b                   18.7358(3)
_cell_length_c                   25.4056(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.5197(14)
_cell_angle_gamma                90
_cell_volume                     4097.05(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12281
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      73.2830
_cell_measurement_theta_min      3.4830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.144
_exptl_absorpt_correction_T_max  0.863
_exptl_absorpt_correction_T_min  0.631
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1904
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -1 0.0863
0 0 1 0.0863
1 0 0 0.1165
-1 0 0 0.1165
0 -1 0 0.0377
0 1 0 0.0377
0 -1 1 0.0667
0 1 -1 0.0667
0 -1 -1 0.0588
0 1 1 0.0588

_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.173
_exptl_crystal_size_min          0.075
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0001 -0.0012 -0.9991 0.0122 0.0442 0.0404
0.0001 0.0012 0.9991 -0.0122 -0.0442 -0.0404
0.9995 0.0025 -0.0038 0.0127 0.0996 -0.1481
-0.9995 -0.0025 0.0038 -0.0127 -0.0996 0.1481
0.0005 -0.9998 0.0034 -0.0802 0.0175 0.0049
-0.0005 0.9998 -0.0034 0.0802 -0.0175 -0.0049
0.0006 -0.9986 1.0025 -0.0924 -0.0267 -0.0355
-0.0006 0.9986 -1.0025 0.0924 0.0267 0.0355
0.0004 -1.0010 -0.9956 -0.0679 0.0617 0.0453
-0.0004 1.0010 0.9956 0.0679 -0.0617 -0.0453

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            28125
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         73.633
_diffrn_reflns_theta_min         2.940
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     21.00 110.00   1.00    2.00    --   37.69  57.00 -30.00   89
  2  ω     91.00 116.00   1.00    2.00    --   37.69  57.00-150.00   25
  3  ω     88.00 168.00   1.00    8.00    --  110.40  30.00-120.00   80
  4  ω    100.00 146.00   1.00    8.00    --  110.40  45.00 -30.00   46
  5  ω    117.00 174.00   1.00    8.00    --  110.40  61.00  30.00   57
  6  ω     99.00 127.00   1.00    2.00    --   37.69 178.00 -60.00   28
  7  ω     80.00 161.00   1.00    8.00    --  110.40  61.00   0.00   81
  8  ω     85.00 130.00   1.00    2.00    --   37.69 178.00 150.00   45
  9  ω     28.00  55.00   1.00    2.00    --   37.69  57.00-150.00   27
 10  ω     90.00 177.00   1.00    8.00    --  110.40  45.00-180.00   87
 11  ω     90.00 115.00   1.00    8.00    --  110.40-111.00-180.00   25
 12  ω     54.00 109.00   1.00    8.00    --  110.40 -94.00 -60.00   55
 13  ω     42.00 109.00   1.00    8.00    --  110.40 -94.00  30.00   67
 14  ω     56.00 145.00   1.00    8.00    --  110.40 -77.00  90.00   89
 15  ω     47.00 134.00   1.00    8.00    --  110.40 -45.00   0.00   87
 16  ω     37.00 112.00   1.00    8.00    --  110.40-111.00 -90.00   75
 17  ω     32.00 132.00   1.00    8.00    --  110.40 -45.00-120.00  100
 18  ω    -67.00  40.00   1.00    2.00    --  -37.69  38.00  90.00  107
 19  ω    -72.00  41.00   1.00    2.00    --  -37.69  65.00 -37.00  113
 20  ω   -107.00 -48.00   1.00    2.00    --  -37.69 -57.00  30.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0124479000
_diffrn_orient_matrix_UB_12      0.0801355000
_diffrn_orient_matrix_UB_13      -0.0123178000
_diffrn_orient_matrix_UB_21      0.0995351000
_diffrn_orient_matrix_UB_22      -0.0176334000
_diffrn_orient_matrix_UB_23      -0.0442345000
_diffrn_orient_matrix_UB_31      -0.1482858000
_diffrn_orient_matrix_UB_32      -0.0051200000
_diffrn_orient_matrix_UB_33      -0.0404000000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6903
_reflns_number_total             8173
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.29
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ShelXS
_refine_diff_density_max         1.250
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         8173
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0757
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1020P)²+6.9280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2133
_refine_special_details          
;

Comments: 
Some F atoms of CF3 groups are disordered around the C3 axes. 
Most pathological one were refined by splitting their positions in 2 or 3 parts.
And they were refined with isotropic ADPs.

;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F46A) = Uanis(F46B)
Uiso(F47A) = Uiso(F47B)
Uanis(F48A) = Uanis(F48B)
Uiso(F35B) = Uiso(F35A) = Uiso(F35C)
Uiso(F33B) = Uiso(F33A) = Uiso(F33C)
Uiso(F34B) = Uiso(F34A) = Uiso(F34C)
3. Others
 Sof(F46B)=Sof(F47B)=Sof(F48B)=1-FVAR(1)
 Sof(F46A)=Sof(F47A)=Sof(F48A)=FVAR(1)
 Fixed Sof: F33A(0.33333) F34A(0.33333) F35A(0.33333) F33B(0.33333)
 F34B(0.33333) F35B(0.33333) F33C(0.33333) F34C(0.33333) F35C(0.33333)
4.a Ternary CH refined with riding coordinates:
 C1(H1), C9(H9), C10(H10), C18(H18)
4.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B), C12(H12A,H12B), C13(H13A,
 H13B), C15(H15A,H15B), C16(H16A,H16B), C53(H53A,H53B), C55(H55A,H55B),
 C57(H57A,H57B), C59(H59A,H59B)
4.c Aromatic/amide H refined with riding coordinates:
 N21(H21), N38(H38), C23(H23), C25(H25), C27(H27), C40(H40), C42(H42), C44(H44)
4.d Idealised Me refined as rotating group:
 C56(H56A,H56B,H56C), C60(H60A,H60B,H60C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
S54 S -0.17646(12) 0.86710(6) 0.09898(4) 0.0535(3) Uani 1 1 d . . . . .
S58 S 0.22201(12) 0.51254(5) 0.51468(3) 0.0501(3) Uani 1 1 d . . . . .
F29 F 0.2287(5) 1.06667(16) 0.33184(11) 0.1026(13) Uani 1 1 d . . . . .
F30 F 0.3922(4) 1.04963(16) 0.40026(16) 0.0985(12) Uani 1 1 d . . . . .
F31 F 0.1750(5) 1.09327(14) 0.40714(15) 0.0986(11) Uani 1 1 d . . . . .
F33A F 0.2889(9) 0.8114(4) 0.5106(3) 0.0523(9) Uiso 0.3333 1 d . . P A 1
F34A F 0.1352(10) 0.8890(4) 0.5360(3) 0.0557(10) Uiso 0.3333 1 d . . P A 1
F35A F 0.0326(9) 0.7867(4) 0.5009(3) 0.0455(9) Uiso 0.3333 1 d . . P A 1
F33B F 0.2696(8) 0.7847(4) 0.4998(3) 0.0523(9) Uiso 0.3333 1 d . . P A 2
F34B F 0.2121(9) 0.8813(4) 0.5364(3) 0.0557(10) Uiso 0.3333 1 d . . P A 2
F35B F 0.0367(9) 0.8076(4) 0.5093(3) 0.0455(9) Uiso 0.3333 1 d . . P A 2
F33C F 0.2922(8) 0.8432(4) 0.5220(3) 0.0523(9) Uiso 0.3333 1 d . . P A 3
F34C F 0.0768(9) 0.8887(4) 0.5317(3) 0.0557(10) Uiso 0.3333 1 d . . P A 3
F35C F 0.0840(8) 0.7822(4) 0.5025(3) 0.0455(9) Uiso 0.3333 1 d . . P A 3
F46A F 0.5728(17) 0.9280(7) 0.2373(6) 0.0736(16) Uani 0.375(4) 1 d . . P B 1
F47A F 0.4433(11) 0.8443(5) 0.2083(3) 0.0764(11) Uiso 0.375(4) 1 d . . P B 1
F48A F 0.3148(14) 0.9165(5) 0.2320(3) 0.1005(19) Uani 0.375(4) 1 d . . P B 1
F46B F 0.6008(9) 0.8994(4) 0.2329(3) 0.0736(16) Uani 0.625(4) 1 d . . P B 2
F47B F 0.3663(6) 0.8658(3) 0.2133(2) 0.0764(11) Uiso 0.625(4) 1 d . . P B 2
F48B F 0.4146(8) 0.9663(3) 0.2507(2) 0.1005(19) Uani 0.625(4) 1 d . . P B 2
F50 F 0.7566(4) 0.94986(17) 0.42916(13) 0.0921(10) Uani 1 1 d . . . . .
F51 F 0.5707(3) 0.92919(19) 0.47385(12) 0.0891(10) Uani 1 1 d . . . . .
F52 F 0.7509(3) 0.85355(15) 0.47154(12) 0.0785(8) Uani 1 1 d . . . . .
O2 O 0.1431(3) 0.75500(14) 0.19786(9) 0.0458(6) Uani 1 1 d . . . . .
O5 O 0.2408(4) 0.61973(14) 0.24328(10) 0.0551(7) Uani 1 1 d . . . . .
O8 O 0.1508(3) 0.58987(12) 0.34666(8) 0.0374(5) Uani 1 1 d . . . . .
O11 O 0.0118(3) 0.66818(11) 0.42194(9) 0.0386(5) Uani 1 1 d . . . . .
O14 O -0.2421(3) 0.68285(13) 0.33581(9) 0.0446(5) Uani 1 1 d . . . . .
O17 O -0.1367(2) 0.72301(11) 0.24191(9) 0.0370(5) Uani 1 1 d . . . . .
O20 O -0.0099(4) 0.90335(13) 0.23765(10) 0.0571(7) Uani 1 1 d . . . . .
O37 O 0.4240(3) 0.66674(15) 0.44730(10) 0.0516(6) Uani 1 1 d . . . . .
N21 N -0.0092(3) 0.82333(14) 0.30587(10) 0.0351(5) Uani 1 1 d . . . . .
H21 H -0.0355 0.7793 0.3130 0.042 Uiso 1 1 calc R . . . .
N38 N 0.3212(3) 0.70522(14) 0.36461(10) 0.0356(5) Uani 1 1 d . . . . .
H38 H 0.2540 0.6933 0.3370 0.043 Uiso 1 1 calc R . . . .
C1 C -0.0089(4) 0.77094(17) 0.17194(12) 0.0359(6) Uani 1 1 d . . . . .
H1 H -0.0514 0.7273 0.1525 0.043 Uiso 1 1 calc R . . . .
C3 C 0.2256(5) 0.7030(3) 0.17255(16) 0.0611(11) Uani 1 1 d . . . . .
H3A H 0.3385 0.7110 0.1822 0.073 Uiso 1 1 calc R . . . .
H3B H 0.2012 0.7085 0.1336 0.073 Uiso 1 1 calc R . . . .
C4 C 0.1878(6) 0.6309(2) 0.18718(16) 0.0631(11) Uani 1 1 d . . . . .
H4A H 0.2387 0.5962 0.1657 0.076 Uiso 1 1 calc R . . . .
H4B H 0.0741 0.6235 0.1801 0.076 Uiso 1 1 calc R . . . .
C6 C 0.1786(5) 0.5551(2) 0.25876(14) 0.0490(8) Uani 1 1 d . . . . .
H6A H 0.2127 0.5155 0.2372 0.059 Uiso 1 1 calc R . . . .
H6B H 0.0637 0.5573 0.2527 0.059 Uiso 1 1 calc R . . . .
C7 C 0.2319(5) 0.54190(18) 0.31594(13) 0.0443(8) Uani 1 1 d . . . . .
H7A H 0.2100 0.4919 0.3251 0.053 Uiso 1 1 calc R . . . .
H7B H 0.3453 0.5500 0.3237 0.053 Uiso 1 1 calc R . . . .
C9 C 0.2211(4) 0.59673(17) 0.40004(12) 0.0352(6) Uani 1 1 d . . . . .
H9 H 0.2815 0.5522 0.4102 0.042 Uiso 1 1 calc R . . . .
C10 C 0.0906(4) 0.60285(16) 0.43505(12) 0.0348(6) Uani 1 1 d . . . . .
H10 H 0.0159 0.5627 0.4260 0.042 Uiso 1 1 calc R . . . .
C12 C -0.1508(4) 0.66483(19) 0.42679(13) 0.0429(7) Uani 1 1 d . . . . .
H12A H -0.1897 0.7135 0.4326 0.051 Uiso 1 1 calc R . . . .
H12B H -0.1662 0.6355 0.4581 0.051 Uiso 1 1 calc R . . . .
C13 C -0.2421(4) 0.63337(19) 0.37829(14) 0.0448(8) Uani 1 1 d . . . . .
H13A H -0.1947 0.5877 0.3691 0.054 Uiso 1 1 calc R . . . .
H13B H -0.3500 0.6237 0.3849 0.054 Uiso 1 1 calc R . . . .
C15 C -0.3032(4) 0.6524(2) 0.28665(15) 0.0486(8) Uani 1 1 d . . . . .
H15A H -0.4121 0.6373 0.2875 0.058 Uiso 1 1 calc R . . . .
H15B H -0.2414 0.6101 0.2790 0.058 Uiso 1 1 calc R . . . .
C16 C -0.2955(4) 0.7085(2) 0.24497(14) 0.0465(8) Uani 1 1 d . . . . .
H16A H -0.3471 0.6913 0.2102 0.056 Uiso 1 1 calc R . . . .
H16B H -0.3489 0.7524 0.2545 0.056 Uiso 1 1 calc R . . . .
C18 C -0.1101(4) 0.78780(16) 0.21528(12) 0.0337(6) Uani 1 1 d . . . . .
H18 H -0.2123 0.8063 0.1980 0.040 Uiso 1 1 calc R . . . .
C19 C -0.0369(4) 0.84409(17) 0.25402(12) 0.0380(7) Uani 1 1 d . . . . .
C22 C 0.0571(4) 0.86497(16) 0.34934(12) 0.0341(6) Uani 1 1 d . . . . .
C23 C 0.1144(4) 0.93384(17) 0.34305(13) 0.0392(7) Uani 1 1 d . . . . .
H23 H 0.1075 0.9549 0.3088 0.047 Uiso 1 1 calc R . . . .
C24 C 0.1815(4) 0.97111(17) 0.38750(14) 0.0406(7) Uani 1 1 d . . . . .
C25 C 0.1916(4) 0.94213(18) 0.43813(13) 0.0410(7) Uani 1 1 d . . . . .
H25 H 0.2363 0.9685 0.4682 0.049 Uiso 1 1 calc R . . . .
C26 C 0.1349(4) 0.87418(18) 0.44361(12) 0.0383(7) Uani 1 1 d . . . . .
C27 C 0.0681(4) 0.83501(17) 0.39978(12) 0.0355(6) Uani 1 1 d . . . . .
H27 H 0.0303 0.7881 0.4044 0.043 Uiso 1 1 calc R . . . .
C28 C 0.2454(5) 1.0441(2) 0.38093(15) 0.0526(9) Uani 1 1 d . . . . .
C32 C 0.1524(5) 0.8413(2) 0.49795(14) 0.0490(8) Uani 1 1 d . . . . .
C36 C 0.3322(4) 0.65981(18) 0.40686(12) 0.0372(7) Uani 1 1 d . . . . .
C39 C 0.4038(3) 0.76859(17) 0.35975(12) 0.0341(6) Uani 1 1 d . . . . .
C40 C 0.4943(4) 0.80094(17) 0.40277(13) 0.0383(7) Uani 1 1 d . . . . .
H40 H 0.5039 0.7796 0.4370 0.046 Uiso 1 1 calc R . . . .
C41 C 0.5697(4) 0.86445(18) 0.39500(14) 0.0409(7) Uani 1 1 d . . . . .
C42 C 0.5595(4) 0.89659(19) 0.34566(15) 0.0439(7) Uani 1 1 d . . . . .
H42 H 0.6138 0.9396 0.3408 0.053 Uiso 1 1 calc R . . . .
C43 C 0.4679(4) 0.86425(18) 0.30349(14) 0.0416(7) Uani 1 1 d . . . . .
C44 C 0.3900(4) 0.80078(17) 0.30967(12) 0.0362(6) Uani 1 1 d . . . . .
H44 H 0.3280 0.7794 0.2803 0.043 Uiso 1 1 calc R . . . .
C45 C 0.4564(4) 0.8989(2) 0.24993(16) 0.0512(9) Uani 1 1 d . . . . .
C49 C 0.6609(4) 0.8990(2) 0.44231(16) 0.0500(8) Uani 1 1 d . . . . .
C53 C 0.0034(4) 0.8305(2) 0.13137(13) 0.0443(8) Uani 1 1 d . . . . .
H53A H 0.0628 0.8118 0.1036 0.053 Uiso 1 1 calc R . . . .
H53B H 0.0648 0.8699 0.1496 0.053 Uiso 1 1 calc R . . . .
C55 C -0.2665(5) 0.7946(3) 0.05967(16) 0.0668(12) Uani 1 1 d . . . . .
H55A H -0.3223 0.8146 0.0265 0.080 Uiso 1 1 calc R . . . .
H55B H -0.1835 0.7631 0.0497 0.080 Uiso 1 1 calc R . . . .
C56 C -0.3778(6) 0.7500(3) 0.08557(19) 0.0681(12) Uani 1 1 d . . . . .
H56A H -0.4569 0.7807 0.0980 0.102 Uiso 1 1 calc GR . . . .
H56B H -0.3214 0.7244 0.1158 0.102 Uiso 1 1 calc GR . . . .
H56C H -0.4280 0.7154 0.0599 0.102 Uiso 1 1 calc GR . . . .
C57 C 0.1457(4) 0.60044(18) 0.49470(13) 0.0418(7) Uani 1 1 d . . . . .
H57A H 0.0577 0.6120 0.5144 0.050 Uiso 1 1 calc R . . . .
H57B H 0.2276 0.6368 0.5038 0.050 Uiso 1 1 calc R . . . .
C59 C 0.4065(4) 0.5345(2) 0.55182(15) 0.0507(8) Uani 1 1 d . . . . .
H59A H 0.4699 0.4905 0.5569 0.061 Uiso 1 1 calc R . . . .
H59B H 0.4615 0.5681 0.5307 0.061 Uiso 1 1 calc R . . . .
C60 C 0.3959(5) 0.5672(3) 0.60522(16) 0.0580(10) Uani 1 1 d . . . . .
H60A H 0.3381 0.5352 0.6260 0.087 Uiso 1 1 calc GR . . . .
H60B H 0.3420 0.6132 0.6005 0.087 Uiso 1 1 calc GR . . . .
H60C H 0.5007 0.5746 0.6240 0.087 Uiso 1 1 calc GR . . . .


_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
S54 C53 1.803(4) . ?
S54 C55 1.803(5) . ?
S58 C57 1.822(3) . ?
S58 C59 1.797(4) . ?
F29 C28 1.307(5) . ?
F30 C28 1.309(5) . ?
F31 C28 1.331(5) . ?
F33A C32 1.312(8) . ?
F34A C32 1.339(9) . ?
F35A C32 1.467(9) . ?
F33B C32 1.465(8) . ?
F34B C32 1.287(8) . ?
F35B C32 1.251(9) . ?
F33C C32 1.286(8) . ?
F34C C32 1.450(9) . ?
F35C C32 1.268(9) . ?
F46A C45 1.227(15) . ?
F47A C45 1.466(9) . ?
F48A C45 1.297(11) . ?
F46B C45 1.379(8) . ?
F47B C45 1.292(6) . ?
F48B C45 1.315(6) . ?
F50 C49 1.335(5) . ?
F51 C49 1.319(5) . ?
F52 C49 1.318(5) . ?
O2 C1 1.427(4) . ?
O2 C3 1.413(5) . ?
O5 C4 1.454(5) . ?
O5 C6 1.403(5) . ?
O8 C7 1.434(4) . ?
O8 C9 1.418(4) . ?
O11 C10 1.420(4) . ?
O11 C12 1.435(4) . ?
O14 C13 1.423(4) . ?
O14 C15 1.412(4) . ?
O17 C16 1.417(4) . ?
O17 C18 1.423(4) . ?
O20 C19 1.219(4) . ?
O37 C36 1.222(4) . ?
N21 H21 0.8800 . ?
N21 C19 1.364(4) . ?
N21 C22 1.412(4) . ?
N38 H38 0.8800 . ?
N38 C36 1.363(4) . ?
N38 C39 1.401(4) . ?
C1 H1 1.0000 . ?
C1 C18 1.528(4) . ?
C1 C53 1.532(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.449(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.486(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 H9 1.0000 . ?
C9 C10 1.534(4) . ?
C9 C36 1.521(4) . ?
C10 H10 1.0000 . ?
C10 C57 1.529(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.496(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.499(5) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C18 H18 1.0000 . ?
C18 C19 1.523(4) . ?
C22 C23 1.400(4) . ?
C22 C27 1.391(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.389(5) . ?
C24 C25 1.388(5) . ?
C24 C28 1.494(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(5) . ?
C26 C27 1.395(4) . ?
C26 C32 1.502(5) . ?
C27 H27 0.9500 . ?
C39 C40 1.398(4) . ?
C39 C44 1.399(4) . ?
C40 H40 0.9500 . ?
C40 C41 1.385(5) . ?
C41 C42 1.383(5) . ?
C41 C49 1.497(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(5) . ?
C43 C44 1.387(5) . ?
C43 C45 1.499(5) . ?
C44 H44 0.9500 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.494(7) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.503(5) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C55 S54 C53 104.6(2) . . ?
C59 S58 C57 101.92(18) . . ?
C3 O2 C1 115.3(3) . . ?
C6 O5 C4 108.4(3) . . ?
C9 O8 C7 113.4(2) . . ?
C10 O11 C12 113.0(2) . . ?
C15 O14 C13 111.8(3) . . ?
C16 O17 C18 114.2(2) . . ?
C19 N21 H21 116.6 . . ?
C19 N21 C22 126.9(3) . . ?
C22 N21 H21 116.6 . . ?
C36 N38 H38 116.0 . . ?
C36 N38 C39 127.9(3) . . ?
C39 N38 H38 116.0 . . ?
O2 C1 H1 108.4 . . ?
O2 C1 C18 107.1(2) . . ?
O2 C1 C53 108.7(3) . . ?
C18 C1 H1 108.4 . . ?
C18 C1 C53 115.6(3) . . ?
C53 C1 H1 108.4 . . ?
O2 C3 H3A 109.1 . . ?
O2 C3 H3B 109.1 . . ?
O2 C3 C4 112.4(3) . . ?
H3A C3 H3B 107.9 . . ?
C4 C3 H3A 109.1 . . ?
C4 C3 H3B 109.1 . . ?
O5 C4 H4A 109.8 . . ?
O5 C4 H4B 109.8 . . ?
C3 C4 O5 109.4(4) . . ?
C3 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.2 . . ?
O5 C6 H6A 109.7 . . ?
O5 C6 H6B 109.7 . . ?
O5 C6 C7 109.6(3) . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
O8 C7 C6 108.4(3) . . ?
O8 C7 H7A 110.0 . . ?
O8 C7 H7B 110.0 . . ?
C6 C7 H7A 110.0 . . ?
C6 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
O8 C9 H9 108.4 . . ?
O8 C9 C10 107.6(2) . . ?
O8 C9 C36 111.5(2) . . ?
C10 C9 H9 108.4 . . ?
C36 C9 H9 108.4 . . ?
C36 C9 C10 112.4(3) . . ?
O11 C10 C9 107.4(2) . . ?
O11 C10 H10 108.4 . . ?
O11 C10 C57 109.6(3) . . ?
C9 C10 H10 108.4 . . ?
C57 C10 C9 114.4(3) . . ?
C57 C10 H10 108.4 . . ?
O11 C12 H12A 109.3 . . ?
O11 C12 H12B 109.3 . . ?
O11 C12 C13 111.6(3) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
O14 C13 C12 108.4(3) . . ?
O14 C13 H13A 110.0 . . ?
O14 C13 H13B 110.0 . . ?
C12 C13 H13A 110.0 . . ?
C12 C13 H13B 110.0 . . ?
H13A C13 H13B 108.4 . . ?
O14 C15 H15A 110.3 . . ?
O14 C15 H15B 110.3 . . ?
O14 C15 C16 107.2(3) . . ?
H15A C15 H15B 108.5 . . ?
C16 C15 H15A 110.3 . . ?
C16 C15 H15B 110.3 . . ?
O17 C16 C15 107.9(3) . . ?
O17 C16 H16A 110.1 . . ?
O17 C16 H16B 110.1 . . ?
C15 C16 H16A 110.1 . . ?
C15 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
O17 C18 C1 108.1(2) . . ?
O17 C18 H18 108.4 . . ?
O17 C18 C19 111.3(2) . . ?
C1 C18 H18 108.4 . . ?
C19 C18 C1 112.2(3) . . ?
C19 C18 H18 108.4 . . ?
O20 C19 N21 124.9(3) . . ?
O20 C19 C18 119.5(3) . . ?
N21 C19 C18 115.6(3) . . ?
C23 C22 N21 122.3(3) . . ?
C27 C22 N21 118.0(3) . . ?
C27 C22 C23 119.6(3) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.2(3) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 C28 119.5(3) . . ?
C25 C24 C23 121.7(3) . . ?
C25 C24 C28 118.8(3) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.3(3) . . ?
C26 C25 H25 120.8 . . ?
C25 C26 C27 121.5(3) . . ?
C25 C26 C32 118.5(3) . . ?
C27 C26 C32 119.9(3) . . ?
C22 C27 C26 119.6(3) . . ?
C22 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
F29 C28 F30 108.3(4) . . ?
F29 C28 F31 104.7(4) . . ?
F29 C28 C24 113.9(3) . . ?
F30 C28 F31 104.3(4) . . ?
F30 C28 C24 112.8(3) . . ?
F31 C28 C24 112.1(4) . . ?
F33A C32 F34A 106.9(6) . . ?
F33A C32 F35A 108.3(5) . . ?
F33A C32 C26 112.3(4) . . ?
F34A C32 F35A 106.4(5) . . ?
F34A C32 C26 112.4(5) . . ?
F35A C32 C26 110.2(4) . . ?
F33B C32 C26 108.3(4) . . ?
F34B C32 F33B 100.8(5) . . ?
F34B C32 C26 116.2(4) . . ?
F35B C32 F33B 101.7(5) . . ?
F35B C32 F34B 112.0(5) . . ?
F35B C32 C26 115.5(4) . . ?
F33C C32 F34C 100.0(5) . . ?
F33C C32 C26 113.6(4) . . ?
F34C C32 C26 107.0(4) . . ?
F35C C32 F33C 114.0(5) . . ?
F35C C32 F34C 103.1(5) . . ?
F35C C32 C26 116.8(4) . . ?
O37 C36 N38 124.5(3) . . ?
O37 C36 C9 120.8(3) . . ?
N38 C36 C9 114.7(3) . . ?
C40 C39 N38 122.7(3) . . ?
C40 C39 C44 119.8(3) . . ?
C44 C39 N38 117.5(3) . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.3(3) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 C49 117.9(3) . . ?
C42 C41 C40 121.9(3) . . ?
C42 C41 C49 120.2(3) . . ?
C41 C42 H42 120.9 . . ?
C41 C42 C43 118.2(3) . . ?
C43 C42 H42 120.9 . . ?
C42 C43 C45 118.4(3) . . ?
C44 C43 C42 121.7(3) . . ?
C44 C43 C45 119.9(3) . . ?
C39 C44 H44 120.4 . . ?
C43 C44 C39 119.2(3) . . ?
C43 C44 H44 120.4 . . ?
F46A C45 F47A 96.4(8) . . ?
F46A C45 F48A 124.7(7) . . ?
F46A C45 C43 118.0(8) . . ?
F47A C45 C43 110.0(4) . . ?
F48A C45 F47A 86.7(6) . . ?
F48A C45 C43 112.2(4) . . ?
F46B C45 C43 109.4(4) . . ?
F47B C45 F46B 105.5(5) . . ?
F47B C45 F48B 109.2(5) . . ?
F47B C45 C43 114.0(4) . . ?
F48B C45 F46B 105.2(5) . . ?
F48B C45 C43 112.9(4) . . ?
F50 C49 C41 112.9(3) . . ?
F51 C49 F50 106.6(3) . . ?
F51 C49 C41 112.3(3) . . ?
F52 C49 F50 105.1(3) . . ?
F52 C49 F51 106.9(4) . . ?
F52 C49 C41 112.6(3) . . ?
S54 C53 H53A 108.1 . . ?
S54 C53 H53B 108.1 . . ?
C1 C53 S54 116.9(2) . . ?
C1 C53 H53A 108.1 . . ?
C1 C53 H53B 108.1 . . ?
H53A C53 H53B 107.3 . . ?
S54 C55 H55A 108.3 . . ?
S54 C55 H55B 108.3 . . ?
H55A C55 H55B 107.4 . . ?
C56 C55 S54 115.9(3) . . ?
C56 C55 H55A 108.3 . . ?
C56 C55 H55B 108.3 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
S58 C57 H57A 109.4 . . ?
S58 C57 H57B 109.4 . . ?
C10 C57 S58 111.0(2) . . ?
C10 C57 H57A 109.4 . . ?
C10 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
S58 C59 H59A 108.7 . . ?
S58 C59 H59B 108.7 . . ?
H59A C59 H59B 107.6 . . ?
C60 C59 S58 114.3(3) . . ?
C60 C59 H59A 108.7 . . ?
C60 C59 H59B 108.7 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.293
_oxdiff_exptl_absorpt_empirical_full_min 0.755

#==END==#
####################################################################### 
# 
# 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_C2_trans_3a
_database_code_depnum_ccdc_archive 'CCDC 1952405'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;
_audit_creation_date             2016-09-15

_audit_creation_method           SHELXL-2013


_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H38 F12 N2 O10 S2'
_chemical_formula_sum            'C36 H38 F12 N2 O10 S2'
_chemical_formula_weight         950.80
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C36 H38 F12 N2 O10 S2'
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   9.6208(2)
_cell_length_b                   17.3037(4)
_cell_length_c                   25.0189(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.432(2)
_cell_angle_gamma                90
_cell_volume                     4152.58(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6258
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      73.4820
_cell_measurement_theta_min      4.3420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.173
_exptl_absorpt_correction_T_max  0.949
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1952
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 3 0.0197
0 -1 -3 0.0197
-1 0 0 0.2204
1 0 0 0.2204
0 1 -1 0.0148
0 -1 1 0.0148
0 -1 3 0.0177
0 1 -3 0.0117

_exptl_crystal_size_max          0.445
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.029
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0005 0.9997 2.9973 -0.0222 -0.1524 -0.1360
-0.0005 -0.9997 -2.9973 0.0222 0.1524 0.1360
-0.9995 -0.0010 0.0024 0.0354 0.1096 -0.1118
0.9995 0.0010 -0.0024 -0.0354 -0.1096 0.1118
-0.0011 0.9987 -0.9982 -0.1011 0.0386 -0.0010
0.0011 -0.9987 0.9982 0.1011 -0.0386 0.0010
0.0019 -0.9982 2.9960 0.1405 -0.1341 -0.0665
-0.0019 0.9982 -2.9960 -0.1405 0.1341 0.0665

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0377
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            16134
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         73.594
_diffrn_reflns_theta_min         3.108
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     74.00 109.00   1.00   50.00    --  110.40 -94.00   0.00   35
  2  ω     46.00 110.00   1.00   50.00    --  110.40-111.00 -30.00   64
  3  ω     26.00 136.00   1.00   50.00    --  110.40 -77.00 150.00  110
  4  ω     97.00 177.00   1.00   50.00    --  110.40  30.00  60.00   80
  5  ω    106.00 172.00   1.00   50.00    --  110.40 111.00 120.00   66
  6  ω     91.00 122.00   1.00   12.50    --   37.69 178.00 -60.00   31
  7  ω     72.00 120.00   1.00   12.50    --   37.69 178.00  30.00   48
  8  ω    115.00 154.00   1.00   50.00    --  110.40  92.00-117.00   39
  9  ω    110.00 136.00   1.00   50.00    --  110.40 178.00-120.00   26
 10  ω     61.00 130.00   1.00   12.50    --   37.69 178.00-180.00   69
 11  ω     77.00 153.00   1.00   50.00    --  110.40  61.00 120.00   76
 12  ω   -114.00  -4.00   1.00   12.50    --  -37.69 -19.00 -90.00  110
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0352695000
_diffrn_orient_matrix_UB_12      -0.0814908000
_diffrn_orient_matrix_UB_13      0.0197770000
_diffrn_orient_matrix_UB_21      -0.1097473000
_diffrn_orient_matrix_UB_22      -0.0091834000
_diffrn_orient_matrix_UB_23      -0.0477561000
_diffrn_orient_matrix_UB_31      0.1117967000
_diffrn_orient_matrix_UB_32      -0.0346670000
_diffrn_orient_matrix_UB_33      -0.0338145000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6218
_reflns_number_total             8157
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.29
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXL (Sheldrick, 2015)'
_refine_diff_density_max         1.539
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     563
_refine_ls_number_reflns         8157
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0883
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1190P)²+9.2120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2357
_refine_ls_wR_factor_ref         0.2567
_refine_special_details          
;
Disorder:
There are two disordered CF3 groups (around the C3-axes) which were refined 
in two parts (refined occupancies were around 50% each) with 
constrained isotropic ADPs to be equal. 
One C-S-C-O-CH3 part is also disordered onto 2 positions 
with refined occupancies 0.6/0.4. 
Disordered atoms where refined with constrained anisotropic ADPs to be equal 
and with restrains on bond lengths for carbonyl groups.
;

_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 O43A-C41A
 1.2 with sigma of 0.02
 O43B-C41B
 1.2 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(S2A) = Uanis(S2B)
Uanis(O43A) = Uanis(O43B)
Uanis(C41A) = Uanis(C41B)
Uanis(C20A) = Uanis(C20B)
Uiso(F36B) = Uiso(F36A)
Uiso(F37B) = Uiso(F37A)
Uiso(F35B) = Uiso(F35A)
Uiso(F31B) = Uiso(F31A)
Uiso(F33B) = Uiso(F33A)
Uiso(F32A) = Uiso(F32B)
4. Others
 Sof(H42D)=Sof(H42E)=Sof(H42F)=Sof(C20B)=Sof(H20C)=Sof(H20D)=Sof(S2B)=
 Sof(C41B)=Sof(O43B)=Sof(H11A)=1-FVAR(1)
 Sof(C20A)=Sof(H20A)=Sof(H20B)=Sof(S2A)=Sof(C41A)=Sof(O43A)=Sof(H42A)=
 Sof(H42B)=Sof(H42C)=Sof(H11)=FVAR(1)
 Sof(F35B)=Sof(F36B)=Sof(F37B)=1-FVAR(2)
 Sof(F35A)=Sof(F36A)=Sof(F37A)=FVAR(2)
 Sof(F31B)=Sof(F32B)=Sof(F33B)=1-FVAR(3)
 Sof(F31A)=Sof(F32A)=Sof(F33A)=FVAR(3)
5.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C11(H11), C11(H11A), C12(H12)
5.b Secondary CH2 refined with riding coordinates:
 C20A(H20A,H20B), C20B(H20C,H20D), C1(H1A,H1B), C5(H5A,H5B), C6(H6A,H6B),
 C8(H8A,H8B), C9(H9A,H9B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B),
 C18(H18A,H18B)
5.c Me refined with riding coordinates:
 C42(H42A,H42B,H42C), C42(H42D,H42E,H42F)
5.d Aromatic/amide H refined with riding coordinates:
 N23(H23), N46(H46), C25(H25), C27(H27), C29(H29), C48(H48), C50(H50), C52(H52)
5.e Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.49702(14) 0.26159(10) 0.53959(5) 0.0599(4) Uani 1 1 d . . . . .
C20A C 0.9721(17) 0.2856(13) 0.4714(10) 0.054(4) Uani 0.609(2) 1 d . . P A 1
H20A H 0.8923 0.2505 0.4755 0.065 Uiso 0.609(2) 1 calc R . P A 1
H20B H 1.0582 0.2540 0.4735 0.065 Uiso 0.609(2) 1 calc R . P A 1
S2A S 0.9511(2) 0.33144(14) 0.40777(8) 0.0544(4) Uani 0.609(2) 1 d . . P A 1
C41A C 1.1270(8) 0.3524(5) 0.3988(3) 0.0482(15) Uani 0.609(2) 1 d D . P A 1
O43A O 1.2212(7) 0.3392(4) 0.4326(3) 0.0697(15) Uani 0.609(2) 1 d D . P A 1
C42 C 1.1478(7) 0.3825(5) 0.3455(2) 0.086(2) Uani 1 1 d . . . . .
H42A H 1.1153 0.3444 0.3184 0.129 Uiso 0.609(2) 1 calc R . P A 1
H42B H 1.2471 0.3927 0.3427 0.129 Uiso 0.609(2) 1 calc R . P A 1
H42C H 1.0949 0.4306 0.3397 0.129 Uiso 0.609(2) 1 calc R . P A 1
H42D H 1.2405 0.3902 0.3639 0.129 Uiso 0.391(2) 1 calc R . P A 2
H42E H 1.1180 0.4299 0.3266 0.129 Uiso 0.391(2) 1 calc R . P A 2
H42F H 1.1514 0.3400 0.3197 0.129 Uiso 0.391(2) 1 calc R . P A 2
C20B C 0.927(3) 0.298(2) 0.4712(17) 0.054(4) Uani 0.391(2) 1 d . . P A 2
H20C H 0.8493 0.3259 0.4509 0.065 Uiso 0.391(2) 1 calc R . P A 2
H20D H 0.8905 0.2485 0.4837 0.065 Uiso 0.391(2) 1 calc R . P A 2
S2B S 1.0691(4) 0.2808(2) 0.42748(12) 0.0544(4) Uani 0.391(2) 1 d . . P A 2
C41B C 1.0459(13) 0.3630(8) 0.3860(5) 0.0482(15) Uani 0.391(2) 1 d D . P A 2
O43B O 0.9544(11) 0.4089(7) 0.3898(4) 0.0697(15) Uani 0.391(2) 1 d D . P A 2
F31A F 0.0270(9) 0.1754(5) 0.8249(3) 0.0565(10) Uiso 0.407(6) 1 d . . P B 1
F32A F 0.1008(9) 0.1703(5) 0.9088(3) 0.0553(10) Uiso 0.407(6) 1 d . . P B 1
F33A F -0.0606(10) 0.2505(6) 0.8802(4) 0.0730(14) Uiso 0.407(6) 1 d . . P B 1
F31B F 0.0746(6) 0.1547(3) 0.8322(2) 0.0565(10) Uiso 0.593(6) 1 d . . P B 2
F32B F 0.0551(6) 0.1937(3) 0.9130(2) 0.0553(10) Uiso 0.593(6) 1 d . . P B 2
F33B F -0.0698(7) 0.2441(4) 0.8496(3) 0.0730(14) Uiso 0.593(6) 1 d . . P B 2
F35A F 0.3585(9) 0.4027(5) 0.9866(3) 0.0691(13) Uiso 0.457(4) 1 d . . P C 1
F36A F 0.2736(10) 0.5001(6) 0.9372(4) 0.0857(16) Uiso 0.457(4) 1 d . . P C 1
F37A F 0.4747(11) 0.4711(6) 0.9334(4) 0.0942(17) Uiso 0.457(4) 1 d . . P C 1
F35B F 0.2880(8) 0.4221(4) 0.9834(3) 0.0691(13) Uiso 0.543(4) 1 d . . P C 2
F36B F 0.3693(9) 0.5025(5) 0.9290(3) 0.0857(16) Uiso 0.543(4) 1 d . . P C 2
F37B F 0.4934(9) 0.4150(5) 0.9576(3) 0.0942(17) Uiso 0.543(4) 1 d . . P C 2
F54 F 0.6681(3) 0.4590(2) 0.80437(16) 0.0745(10) Uani 1 1 d . . . . .
F55 F 0.7138(3) 0.34033(18) 0.81112(12) 0.0588(7) Uani 1 1 d . . . . .
F56 F 0.8106(4) 0.4180(3) 0.86832(12) 0.0947(15) Uani 1 1 d . . . . .
F58 F 1.1660(4) 0.61891(17) 0.74540(16) 0.0762(10) Uani 1 1 d . . . . .
F59 F 1.3251(3) 0.53530(18) 0.76450(13) 0.0608(8) Uani 1 1 d . . . . .
F60 F 1.2036(3) 0.5779(2) 0.82567(13) 0.0699(9) Uani 1 1 d . . . . .
O4 O 0.5567(3) 0.39248(17) 0.67880(11) 0.0377(6) Uani 1 1 d . . . . .
O7 O 0.6665(3) 0.4666(2) 0.58897(13) 0.0476(8) Uani 1 1 d . . . . .
O10 O 0.8507(3) 0.37544(18) 0.53165(13) 0.0443(7) Uani 1 1 d . . . . .
O13 O 0.9676(3) 0.24268(15) 0.58007(11) 0.0343(6) Uani 1 1 d . . . . .
O16 O 0.9158(3) 0.19139(17) 0.68253(12) 0.0413(7) Uani 1 1 d . . . . .
O19 O 0.6353(3) 0.24464(17) 0.69466(11) 0.0388(6) Uani 1 1 d . . . . .
O22 O 0.2644(3) 0.27115(17) 0.69805(11) 0.0371(6) Uani 1 1 d . . . . .
O40 O 0.5331(5) 0.1165(3) 0.5696(2) 0.0824(13) Uani 1 1 d . . . . .
O45 O 1.1651(3) 0.41507(18) 0.60800(12) 0.0450(7) Uani 1 1 d . . . . .
N23 N 0.3959(3) 0.3485(2) 0.75579(13) 0.0373(7) Uani 1 1 d . . . . .
H23 H 0.4683 0.3798 0.7574 0.045 Uiso 1 1 calc R . . . .
N46 N 0.9933(3) 0.3555(2) 0.65210(13) 0.0349(7) Uani 1 1 d . . . . .
H46 H 0.9309 0.3183 0.6483 0.042 Uiso 1 1 calc R . . . .
C1 C 0.6135(4) 0.2704(3) 0.59891(16) 0.0421(10) Uani 1 1 d . . . . .
H1A H 0.6875 0.2308 0.5981 0.051 Uiso 1 1 calc R . . . .
H1B H 0.6587 0.3218 0.5992 0.051 Uiso 1 1 calc R . . . .
C2 C 0.5380(4) 0.2606(2) 0.65015(15) 0.0349(8) Uani 1 1 d . . . . .
H2 H 0.4708 0.2167 0.6453 0.042 Uiso 1 1 calc R . . . .
C3 C 0.4588(4) 0.3335(2) 0.66377(15) 0.0356(8) Uani 1 1 d . . . . .
H3 H 0.4008 0.3506 0.6310 0.043 Uiso 1 1 calc R . . . .
C5 C 0.5171(5) 0.4679(3) 0.6602(2) 0.0458(10) Uani 1 1 d . . . . .
H5A H 0.5777 0.5065 0.6797 0.055 Uiso 1 1 calc R . . . .
H5B H 0.4200 0.4780 0.6687 0.055 Uiso 1 1 calc R . . . .
C6 C 0.5267(5) 0.4789(3) 0.60059(19) 0.0487(11) Uani 1 1 d . . . . .
H6A H 0.4647 0.4418 0.5803 0.058 Uiso 1 1 calc R . . . .
H6B H 0.4973 0.5319 0.5900 0.058 Uiso 1 1 calc R . . . .
C8 C 0.6841(6) 0.4758(3) 0.53351(19) 0.0550(12) Uani 1 1 d . . . . .
H8A H 0.6643 0.5300 0.5227 0.066 Uiso 1 1 calc R . . . .
H8B H 0.6179 0.4419 0.5123 0.066 Uiso 1 1 calc R . . . .
C9 C 0.8304(6) 0.4554(3) 0.5226(2) 0.0519(12) Uani 1 1 d . . . . .
H9A H 0.8468 0.4682 0.4851 0.062 Uiso 1 1 calc R . . . .
H9B H 0.8971 0.4853 0.5466 0.062 Uiso 1 1 calc R . . . .
C11 C 0.9812(5) 0.3458(3) 0.51808(17) 0.0436(10) Uani 1 1 d . . . . .
H11 H 1.0411 0.3899 0.5080 0.052 Uiso 0.609(2) 1 calc R . P A 1
H11A H 1.0413 0.3885 0.5061 0.052 Uiso 0.391(2) 1 calc R . P A 2
C12 C 1.0520(4) 0.3054(2) 0.56623(17) 0.0370(9) Uani 1 1 d . . . . .
H12 H 1.1441 0.2850 0.5566 0.044 Uiso 1 1 calc R . . . .
C14 C 1.0440(4) 0.1808(2) 0.60681(18) 0.0401(9) Uani 1 1 d . . . . .
H14A H 1.1246 0.2016 0.6293 0.048 Uiso 1 1 calc R . . . .
H14B H 1.0792 0.1449 0.5802 0.048 Uiso 1 1 calc R . . . .
C15 C 0.9473(4) 0.1394(2) 0.64090(17) 0.0399(9) Uani 1 1 d . . . . .
H15A H 0.8610 0.1244 0.6193 0.048 Uiso 1 1 calc R . . . .
H15B H 0.9922 0.0921 0.6563 0.048 Uiso 1 1 calc R . . . .
C17 C 0.8248(5) 0.1609(3) 0.71901(18) 0.0434(10) Uani 1 1 d . . . . .
H17A H 0.8373 0.1900 0.7531 0.052 Uiso 1 1 calc R . . . .
H17B H 0.8502 0.1063 0.7267 0.052 Uiso 1 1 calc R . . . .
C18 C 0.6741(5) 0.1647(3) 0.69820(18) 0.0434(10) Uani 1 1 d . . . . .
H18A H 0.6611 0.1401 0.6624 0.052 Uiso 1 1 calc R . . . .
H18B H 0.6153 0.1371 0.7228 0.052 Uiso 1 1 calc R . . . .
C21 C 0.3619(4) 0.3144(2) 0.70770(16) 0.0342(8) Uani 1 1 d . . . . .
C24 C 0.3285(4) 0.3396(2) 0.80343(16) 0.0344(8) Uani 1 1 d . . . . .
C25 C 0.2258(4) 0.2847(2) 0.80914(15) 0.0337(8) Uani 1 1 d . . . . .
H25 H 0.1965 0.2514 0.7802 0.040 Uiso 1 1 calc R . . . .
C26 C 0.1663(4) 0.2789(2) 0.85793(16) 0.0356(8) Uani 1 1 d . . . . .
C27 C 0.2061(4) 0.3266(2) 0.90077(16) 0.0379(9) Uani 1 1 d . . . . .
H27 H 0.1638 0.3221 0.9337 0.046 Uiso 1 1 calc R . . . .
C28 C 0.3092(5) 0.3811(3) 0.89444(17) 0.0403(9) Uani 1 1 d . . . . .
C29 C 0.3705(4) 0.3875(2) 0.84626(16) 0.0385(9) Uani 1 1 d . . . . .
H29 H 0.4415 0.4249 0.8425 0.046 Uiso 1 1 calc R . . . .
C30 C 0.0585(5) 0.2182(3) 0.86480(17) 0.0468(10) Uani 1 1 d . . . . .
C34 C 0.3561(7) 0.4329(3) 0.9403(2) 0.0585(14) Uani 1 1 d . . . . .
C38 C 0.4734(7) 0.1594(4) 0.5373(2) 0.0698(17) Uani 1 1 d . . . . .
C39 C 0.3699(8) 0.1350(6) 0.4919(3) 0.100(3) Uani 1 1 d . . . . .
H39A H 0.2823 0.1197 0.5063 0.150 Uiso 1 1 calc GR . . . .
H39B H 0.4078 0.0913 0.4728 0.150 Uiso 1 1 calc GR . . . .
H39C H 0.3527 0.1783 0.4670 0.150 Uiso 1 1 calc GR . . . .
C44 C 1.0764(4) 0.3645(2) 0.61166(17) 0.0368(8) Uani 1 1 d . . . . .
C47 C 0.9946(4) 0.3986(2) 0.69955(16) 0.0332(8) Uani 1 1 d . . . . .
C48 C 0.8909(4) 0.3830(2) 0.73367(16) 0.0350(8) Uani 1 1 d . . . . .
H48 H 0.8207 0.3458 0.7239 0.042 Uiso 1 1 calc R . . . .
C49 C 0.8904(4) 0.4222(2) 0.78223(16) 0.0360(8) Uani 1 1 d . . . . .
C50 C 0.9919(4) 0.4771(2) 0.79735(16) 0.0362(8) Uani 1 1 d . . . . .
H50 H 0.9924 0.5028 0.8309 0.043 Uiso 1 1 calc R . . . .
C51 C 1.0916(4) 0.4930(2) 0.76227(17) 0.0356(8) Uani 1 1 d . . . . .
C52 C 1.0941(4) 0.4554(2) 0.71328(17) 0.0359(8) Uani 1 1 d . . . . .
H52 H 1.1628 0.4681 0.6894 0.043 Uiso 1 1 calc R . . . .
C53 C 0.7740(5) 0.4088(3) 0.81711(18) 0.0463(10) Uani 1 1 d . . . . .
C57 C 1.1966(5) 0.5558(3) 0.77460(19) 0.0445(10) Uani 1 1 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
S1 C1 1.796(4) . ?
S1 C38 1.783(8) . ?
C20A H20A 0.9900 . ?
C20A H20B 0.9900 . ?
C20A S2A 1.78(3) . ?
C20A C11 1.56(2) . ?
S2A C41A 1.762(8) . ?
C41A O43A 1.213(9) . ?
C41A C42 1.459(10) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 H42D 0.9800 . ?
C42 H42E 0.9800 . ?
C42 H42F 0.9800 . ?
C42 C41B 1.501(13) . ?
C20B H20C 0.9900 . ?
C20B H20D 0.9900 . ?
C20B S2B 1.84(3) . ?
C20B C11 1.49(4) . ?
S2B C41B 1.765(13) . ?
C41B O43B 1.196(13) . ?
F31A C30 1.261(9) . ?
F32A C30 1.412(9) . ?
F33A C30 1.358(10) . ?
F31B C30 1.383(8) . ?
F32B C30 1.280(7) . ?
F33B C30 1.341(8) . ?
F35A C34 1.272(9) . ?
F36A C34 1.406(11) . ?
F37A C34 1.341(11) . ?
F35B C34 1.318(8) . ?
F36B C34 1.245(10) . ?
F37B C34 1.393(10) . ?
F54 C53 1.358(6) . ?
F55 C53 1.323(6) . ?
F56 C53 1.312(6) . ?
F58 C57 1.334(6) . ?
F59 C57 1.329(5) . ?
F60 C57 1.331(5) . ?
O4 C3 1.420(5) . ?
O4 C5 1.428(5) . ?
O7 C6 1.414(6) . ?
O7 C8 1.420(6) . ?
O10 C9 1.413(6) . ?
O10 C11 1.421(6) . ?
O13 C12 1.414(5) . ?
O13 C14 1.435(5) . ?
O16 C15 1.426(5) . ?
O16 C17 1.415(5) . ?
O19 C2 1.425(5) . ?
O19 C18 1.434(5) . ?
O22 C21 1.209(5) . ?
O40 C38 1.210(8) . ?
O45 C44 1.230(5) . ?
N23 H23 0.8800 . ?
N23 C21 1.357(5) . ?
N23 C24 1.409(5) . ?
N46 H46 0.8800 . ?
N46 C44 1.346(5) . ?
N46 C47 1.401(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.531(5) . ?
C2 H2 1.0000 . ?
C2 C3 1.525(6) . ?
C3 H3 1.0000 . ?
C3 C21 1.531(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.512(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.497(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 H11 1.0000 . ?
C11 H11A 1.0000 . ?
C11 C12 1.509(6) . ?
C12 H12 1.0000 . ?
C12 C44 1.534(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.493(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.504(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C24 C25 1.386(6) . ?
C24 C29 1.390(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(5) . ?
C26 C27 1.383(6) . ?
C26 C30 1.496(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.386(6) . ?
C28 C29 1.387(6) . ?
C28 C34 1.497(7) . ?
C29 H29 0.9500 . ?
C38 C39 1.512(8) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C47 C48 1.389(6) . ?
C47 C52 1.397(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.392(6) . ?
C49 C50 1.394(6) . ?
C49 C53 1.490(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.377(6) . ?
C51 C52 1.390(6) . ?
C51 C57 1.499(6) . ?
C52 H52 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C38 S1 C1 100.4(3) . . ?
H20A C20A H20B 108.0 . . ?
S2A C20A H20A 109.3 . . ?
S2A C20A H20B 109.3 . . ?
C11 C20A H20A 109.3 . . ?
C11 C20A H20B 109.3 . . ?
C11 C20A S2A 111.6(14) . . ?
C41A S2A C20A 99.3(6) . . ?
O43A C41A S2A 123.1(7) . . ?
O43A C41A C42 123.8(8) . . ?
C42 C41A S2A 113.0(5) . . ?
C41A C42 H42A 109.5 . . ?
C41A C42 H42B 109.5 . . ?
C41A C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
H42D C42 H42E 109.5 . . ?
H42D C42 H42F 109.5 . . ?
H42E C42 H42F 109.5 . . ?
C41B C42 H42D 109.5 . . ?
C41B C42 H42E 109.5 . . ?
C41B C42 H42F 109.5 . . ?
H20C C20B H20D 108.3 . . ?
S2B C20B H20C 109.9 . . ?
S2B C20B H20D 109.9 . . ?
C11 C20B H20C 109.9 . . ?
C11 C20B H20D 109.9 . . ?
C11 C20B S2B 109(2) . . ?
C41B S2B C20B 98.6(14) . . ?
C42 C41B S2B 121.2(8) . . ?
O43B C41B C42 115.3(12) . . ?
O43B C41B S2B 123.3(10) . . ?
C3 O4 C5 114.6(3) . . ?
C6 O7 C8 111.8(4) . . ?
C9 O10 C11 115.4(3) . . ?
C12 O13 C14 113.8(3) . . ?
C17 O16 C15 114.4(3) . . ?
C2 O19 C18 112.8(3) . . ?
C21 N23 H23 116.3 . . ?
C21 N23 C24 127.4(3) . . ?
C24 N23 H23 116.3 . . ?
C44 N46 H46 116.3 . . ?
C44 N46 C47 127.5(3) . . ?
C47 N46 H46 116.3 . . ?
S1 C1 H1A 109.2 . . ?
S1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C2 C1 S1 112.1(3) . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
O19 C2 C1 110.5(3) . . ?
O19 C2 H2 109.1 . . ?
O19 C2 C3 107.2(3) . . ?
C1 C2 H2 109.1 . . ?
C3 C2 C1 111.9(4) . . ?
C3 C2 H2 109.1 . . ?
O4 C3 C2 108.7(3) . . ?
O4 C3 H3 108.7 . . ?
O4 C3 C21 113.1(3) . . ?
C2 C3 H3 108.7 . . ?
C2 C3 C21 109.0(3) . . ?
C21 C3 H3 108.7 . . ?
O4 C5 H5A 108.8 . . ?
O4 C5 H5B 108.8 . . ?
O4 C5 C6 113.7(4) . . ?
H5A C5 H5B 107.7 . . ?
C6 C5 H5A 108.8 . . ?
C6 C5 H5B 108.8 . . ?
O7 C6 C5 108.4(4) . . ?
O7 C6 H6A 110.0 . . ?
O7 C6 H6B 110.0 . . ?
C5 C6 H6A 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
O7 C8 H8A 109.7 . . ?
O7 C8 H8B 109.7 . . ?
O7 C8 C9 109.6(4) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.7 . . ?
C9 C8 H8B 109.7 . . ?
O10 C9 C8 108.8(4) . . ?
O10 C9 H9A 109.9 . . ?
O10 C9 H9B 109.9 . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C20A C11 H11 108.7 . . ?
C20B C11 H11A 110.3 . . ?
C20B C11 C12 118.8(16) . . ?
O10 C11 C20A 114.8(7) . . ?
O10 C11 C20B 97.1(10) . . ?
O10 C11 H11 108.7 . . ?
O10 C11 H11A 110.3 . . ?
O10 C11 C12 109.2(3) . . ?
C12 C11 C20A 106.4(9) . . ?
C12 C11 H11 108.7 . . ?
C12 C11 H11A 110.3 . . ?
O13 C12 C11 108.6(3) . . ?
O13 C12 H12 109.0 . . ?
O13 C12 C44 112.9(3) . . ?
C11 C12 H12 109.0 . . ?
C11 C12 C44 108.4(3) . . ?
C44 C12 H12 109.0 . . ?
O13 C14 H14A 110.2 . . ?
O13 C14 H14B 110.2 . . ?
O13 C14 C15 107.8(3) . . ?
H14A C14 H14B 108.5 . . ?
C15 C14 H14A 110.2 . . ?
C15 C14 H14B 110.2 . . ?
O16 C15 C14 106.9(3) . . ?
O16 C15 H15A 110.3 . . ?
O16 C15 H15B 110.3 . . ?
C14 C15 H15A 110.3 . . ?
C14 C15 H15B 110.3 . . ?
H15A C15 H15B 108.6 . . ?
O16 C17 H17A 109.0 . . ?
O16 C17 H17B 109.0 . . ?
O16 C17 C18 112.9(4) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.0 . . ?
C18 C17 H17B 109.0 . . ?
O19 C18 C17 107.6(4) . . ?
O19 C18 H18A 110.2 . . ?
O19 C18 H18B 110.2 . . ?
C17 C18 H18A 110.2 . . ?
C17 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
O22 C21 N23 125.2(4) . . ?
O22 C21 C3 119.7(4) . . ?
N23 C21 C3 115.1(3) . . ?
C25 C24 N23 122.7(4) . . ?
C25 C24 C29 119.8(4) . . ?
C29 C24 N23 117.4(4) . . ?
C24 C25 H25 120.5 . . ?
C24 C25 C26 119.0(4) . . ?
C26 C25 H25 120.5 . . ?
C25 C26 C30 119.1(4) . . ?
C27 C26 C25 122.0(4) . . ?
C27 C26 C30 118.9(4) . . ?
C26 C27 H27 120.8 . . ?
C26 C27 C28 118.3(4) . . ?
C28 C27 H27 120.8 . . ?
C27 C28 C29 120.7(4) . . ?
C27 C28 C34 119.7(4) . . ?
C29 C28 C34 119.6(4) . . ?
C24 C29 H29 119.9 . . ?
C28 C29 C24 120.3(4) . . ?
C28 C29 H29 119.9 . . ?
F31A C30 F32A 108.1(6) . . ?
F31A C30 F33A 108.1(7) . . ?
F31A C30 C26 116.6(5) . . ?
F32A C30 C26 109.9(5) . . ?
F33A C30 F32A 102.6(6) . . ?
F33A C30 C26 110.5(6) . . ?
F31B C30 C26 112.3(4) . . ?
F32B C30 F31B 107.7(5) . . ?
F32B C30 F33B 106.7(5) . . ?
F32B C30 C26 114.1(4) . . ?
F33B C30 F31B 104.0(5) . . ?
F33B C30 C26 111.3(5) . . ?
F35A C34 F36A 111.2(7) . . ?
F35A C34 F37A 111.3(8) . . ?
F35A C34 C28 115.8(5) . . ?
F36A C34 C28 108.5(6) . . ?
F37A C34 F36A 93.9(7) . . ?
F37A C34 C28 113.9(6) . . ?
F35B C34 F37B 103.4(6) . . ?
F35B C34 C28 113.7(5) . . ?
F36B C34 F35B 112.8(6) . . ?
F36B C34 F37B 100.0(7) . . ?
F36B C34 C28 115.9(6) . . ?
F37B C34 C28 109.1(5) . . ?
O40 C38 S1 122.3(5) . . ?
O40 C38 C39 125.6(7) . . ?
C39 C38 S1 112.1(6) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O45 C44 N46 126.4(4) . . ?
O45 C44 C12 119.1(4) . . ?
N46 C44 C12 114.4(3) . . ?
C48 C47 N46 117.3(3) . . ?
C48 C47 C52 119.8(4) . . ?
C52 C47 N46 122.9(4) . . ?
C47 C48 H48 120.2 . . ?
C47 C48 C49 119.5(4) . . ?
C49 C48 H48 120.2 . . ?
C48 C49 C50 121.3(4) . . ?
C48 C49 C53 119.3(4) . . ?
C50 C49 C53 119.3(4) . . ?
C49 C50 H50 120.9 . . ?
C51 C50 C49 118.1(4) . . ?
C51 C50 H50 120.9 . . ?
C50 C51 C52 122.0(4) . . ?
C50 C51 C57 120.3(4) . . ?
C52 C51 C57 117.6(4) . . ?
C47 C52 H52 120.4 . . ?
C51 C52 C47 119.2(4) . . ?
C51 C52 H52 120.4 . . ?
F54 C53 C49 110.3(4) . . ?
F55 C53 F54 103.5(4) . . ?
F55 C53 C49 114.5(4) . . ?
F56 C53 F54 107.0(4) . . ?
F56 C53 F55 107.5(4) . . ?
F56 C53 C49 113.3(4) . . ?
F58 C57 C51 111.4(4) . . ?
F59 C57 F58 106.5(4) . . ?
F59 C57 F60 106.3(4) . . ?
F59 C57 C51 112.9(4) . . ?
F60 C57 F58 106.4(4) . . ?
F60 C57 C51 112.9(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.566
_oxdiff_exptl_absorpt_empirical_full_min 0.424
####################################################################### 
# 
# 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_C2_trans_4
_database_code_depnum_ccdc_archive 'CCDC 1952404'
loop_
_audit_author_name
_audit_author_address
'Laure Guenee'
;university of Geneva
Switzerland
;
_audit_update_record             
;
2019-09-09 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;
_audit_creation_date             2016-09-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C32 H34 F12 N2 O8 S2'
_chemical_formula_sum            'C32 H34 F12 N2 O8 S2'
_chemical_formula_weight         866.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C32 H34 F12 N2 O8 S2'
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'
F F 0.0727 0.0534 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.8217(5)
_cell_length_b                   10.9991(7)
_cell_length_c                   18.8342(12)
_cell_angle_alpha                83.763(5)
_cell_angle_beta                 77.823(5)
_cell_angle_gamma                73.022(5)
_cell_volume                     1899.8(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4730
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      73.6230
_cell_measurement_theta_min      4.1670
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.273
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43d (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             888
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -3 -1 0.0100
0 3 1 0.0100
0 0 1 0.0498
0 0 -1 0.0448
-2 0 -1 0.1041
2 0 1 0.1101
-2 0 -5 0.0638

_exptl_crystal_size_max          0.241
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.02
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0013 -2.9974 -0.9988 0.3427 -0.2667 -0.0890
-0.0013 2.9974 0.9988 -0.3427 0.2667 0.0890
-0.0004 0.0008 0.9993 0.0434 0.0696 0.0171
0.0004 -0.0008 -0.9993 -0.0434 -0.0696 -0.0171
-2.0012 -0.0010 -1.0009 -0.0787 -0.0532 0.3148
2.0012 0.0010 1.0009 0.0787 0.0532 -0.3148
-1.9998 -0.0041 -4.9982 -0.2521 -0.3314 0.2462

_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12306
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         73.628
_diffrn_reflns_theta_min         4.208
_diffrn_ambient_temperature      180.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4679
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -68.00  23.00   1.00    2.50    --  -37.69  57.00-180.00   91
  2  ω   -101.00  -6.00   1.00    2.50    --  -37.69 -38.00   0.00   95
  3  ω   -109.00  -8.00   1.00    2.50    --  -37.69 -38.00 -90.00  101
  4  ω     97.00 130.00   1.00    2.50    --   37.69 178.00  90.00   33
  5  ω    122.00 147.00   1.00   10.00    --  110.40  61.00  90.00   25
  6  ω     82.00 158.00   1.00   10.00    --  110.40  45.00  30.00   76
  7  ω     81.00 107.00   1.00   10.00    --  110.40  61.00  90.00   26
  8  ω     34.00 115.00   1.00   10.00    --  110.40 -61.00  90.00   81
  9  ω     78.00 115.00   1.00   10.00    --  110.40-111.00   0.00   37
 10  ω     65.00 108.00   1.00   10.00    --  110.40 -94.00  60.00   43
 11  ω     49.00 139.00   1.00   10.00    --  110.40 -61.00 -60.00   90
 12  ω     89.00 135.00   1.00   10.00    --  110.40 -45.00-150.00   46
 13  ω    138.00 169.00   1.00   10.00    --  110.40  30.00-120.00   31
 14  ω     74.00 111.00   1.00   10.00    --  110.40  30.00-120.00   37
 15  ω     53.00 153.00   1.00   10.00    --  110.40  15.00-180.00  100
 16  ω     76.00 107.00   1.00   10.00    --  110.40-111.00-168.00   31
 17  ω     42.00  68.00   1.00   10.00    --  110.40-111.00-168.00   26
 18  ω     35.00 109.00   1.00   10.00    --  110.40 -94.00-120.00   74
 19  ω     32.00  78.00   1.00   10.00    --  110.40 -45.00-150.00   46
 20  ω     30.00  65.00   1.00   10.00    --  110.40-111.00 -30.00   35
 21  ω   -127.00 -37.00   1.00    2.50    --  -37.69 178.00 150.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0176281000
_diffrn_orient_matrix_UB_12      -0.1288308000
_diffrn_orient_matrix_UB_13      0.0434954000
_diffrn_orient_matrix_UB_21      -0.0082202000
_diffrn_orient_matrix_UB_22      0.0658079000
_diffrn_orient_matrix_UB_23      0.0695445000
_diffrn_orient_matrix_UB_31      -0.1658582000
_diffrn_orient_matrix_UB_32      0.0239303000
_diffrn_orient_matrix_UB_33      0.0170765000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5808
_reflns_number_total             7433
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.29
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43d (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2015)'
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7433
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0710P)²+1.4660P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1696
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All S(H) groups
2. Uiso/Uaniso restraints and constraints
Uiso(F12B) = Uiso(F12A)
Uiso(F11A) = Uiso(F11B)
Uiso(F10B) = Uiso(F10A)
Uiso(F12C) = Uiso(F12B)
Uiso(F10C) = Uiso(F10B)
Uiso(F11C) = Uiso(F11B)
3. Others
 Sof(F10B)=Sof(F11B)=Sof(F12B)=0.75*(1-FVAR(2))
 Sof(F10A)=Sof(F11A)=Sof(F12A)=0.75*FVAR(2)
 Fixed Sof: F10C(0.25) F11C(0.25) F12C(0.25)
4.a Ternary CH refined with riding coordinates:
 C2(H2B), C3(H3), C9(H9), C10(H10)
4.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C11(H11A,
 H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
4.c Aromatic/amide H refined with riding coordinates:
 N1(H1A), N2(H2A), C18(H18), C20(H20), C22(H22), C26(H26), C28(H28), C30(H30)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.14577(12) 0.18513(10) 0.41178(5) 0.0684(3) Uani 1 1 d . . . . .
H1 H 0.242(5) 0.159(4) 0.406(3) 0.082 Uiso 1 1 d R . . . .
S2 S -0.3237(2) -0.06020(12) 0.42770(10) 0.1171(6) Uani 1 1 d . . . . .
H2 H -0.398(7) -0.045(6) 0.390(4) 0.141 Uiso 1 1 d R . . . .
F1 F 0.7579(2) 0.40749(18) 0.02138(11) 0.0582(5) Uani 1 1 d . . . . .
F2 F 0.75819(19) 0.55855(18) -0.06005(9) 0.0518(4) Uani 1 1 d . . . . .
F3 F 0.82950(19) 0.5662(2) 0.03852(12) 0.0646(6) Uani 1 1 d . . . . .
F4 F 0.3528(3) 0.9363(2) -0.04848(15) 0.0970(9) Uani 1 1 d . . . . .
F5 F 0.3284(4) 1.0077(2) 0.0531(2) 0.1101(11) Uani 1 1 d . . . . .
F6 F 0.1630(3) 0.9403(3) 0.0291(2) 0.1198(14) Uani 1 1 d . . . . .
F7 F -0.00521(19) 0.64250(17) 0.12715(11) 0.0533(4) Uani 1 1 d . . . . .
F8 F -0.1453(3) 0.8233(2) 0.10154(17) 0.0965(10) Uani 1 1 d . . . . .
F9 F -0.0559(3) 0.7946(2) 0.19790(16) 0.0864(8) Uani 1 1 d . . . . .
F10A F -0.7391(9) 0.8161(8) 0.3058(5) 0.0550(8) Uiso 0.256(3) 1 d . . P A 1
F11A F -0.6288(9) 0.9181(9) 0.3323(5) 0.0628(9) Uiso 0.256(3) 1 d . . P A 1
F12A F -0.6582(9) 0.9465(8) 0.2233(5) 0.0574(8) Uiso 0.256(3) 1 d . . P A 1
F10B F -0.7458(5) 0.8210(4) 0.2749(3) 0.0550(8) Uiso 0.494(3) 1 d . . P A 2
F11B F -0.6465(5) 0.8701(5) 0.3611(3) 0.0628(9) Uiso 0.494(3) 1 d . . P A 2
F12B F -0.6362(5) 0.9709(4) 0.2546(3) 0.0574(8) Uiso 0.494(3) 1 d . . P A 2
F10C F -0.7285(9) 0.8634(8) 0.2504(5) 0.0550(8) Uiso 0.25 1 d . . P A 3
F11C F -0.6919(10) 0.8508(9) 0.3522(5) 0.0628(9) Uiso 0.25 1 d . . P A 3
F12C F -0.6034(9) 0.9779(8) 0.2841(5) 0.0574(8) Uiso 0.25 1 d . . P A 3
O1 O 0.4286(2) 0.3543(2) 0.20457(12) 0.0517(5) Uani 1 1 d . . . . .
O2 O 0.0952(2) 0.32743(17) 0.20902(10) 0.0379(4) Uani 1 1 d . . . . .
O3 O -0.1271(2) 0.25214(18) 0.16140(11) 0.0410(4) Uani 1 1 d . . . . .
O4 O -0.2415(2) 0.16064(18) 0.29847(11) 0.0414(4) Uani 1 1 d . . . . .
O5 O -0.5384(2) 0.4209(2) 0.36926(11) 0.0455(5) Uani 1 1 d . . . . .
O6 O -0.2481(2) 0.2799(2) 0.43012(11) 0.0533(5) Uani 1 1 d . . . . .
O7 O -0.1204(2) 0.4738(2) 0.43837(12) 0.0525(5) Uani 1 1 d . . . . .
O8 O 0.0780(2) 0.51068(19) 0.30305(10) 0.0410(4) Uani 1 1 d . . . . .
N1 N 0.2853(2) 0.5586(2) 0.19691(13) 0.0393(5) Uani 1 1 d . . . . .
H1A H 0.2041 0.6107 0.2182 0.047 Uiso 1 1 calc R . . . .
N2 N -0.3303(2) 0.4124(2) 0.28495(12) 0.0343(4) Uani 1 1 d . . . . .
H2A H -0.2508 0.3589 0.2631 0.041 Uiso 1 1 calc R . . . .
C1 C 0.3170(3) 0.4380(3) 0.22509(15) 0.0396(6) Uani 1 1 d . . . . .
C2 C 0.2040(3) 0.4069(3) 0.28843(14) 0.0386(6) Uani 1 1 d . . . . .
H2B H 0.2484 0.3848 0.3329 0.046 Uiso 1 1 calc R . . . .
C3 C 0.1659(3) 0.2910(2) 0.27011(14) 0.0370(5) Uani 1 1 d . . . . .
H3 H 0.2573 0.2217 0.2563 0.044 Uiso 1 1 calc R . . . .
C4 C 0.0660(3) 0.2408(3) 0.33179(16) 0.0447(6) Uani 1 1 d . . . . .
H4A H 0.0405 0.1700 0.3145 0.054 Uiso 1 1 calc R . . . .
H4B H -0.0247 0.3093 0.3452 0.054 Uiso 1 1 calc R . . . .
C5 C 0.1267(3) 0.2281(3) 0.16053(15) 0.0395(6) Uani 1 1 d . . . . .
H5A H 0.1315 0.1456 0.1882 0.047 Uiso 1 1 calc R . . . .
H5B H 0.2213 0.2219 0.1277 0.047 Uiso 1 1 calc R . . . .
C6 C 0.0077(3) 0.2592(3) 0.11716(15) 0.0416(6) Uani 1 1 d . . . . .
H6A H -0.0033 0.3461 0.0943 0.050 Uiso 1 1 calc R . . . .
H6B H 0.0346 0.1989 0.0778 0.050 Uiso 1 1 calc R . . . .
C7 C -0.1394(3) 0.1255(3) 0.17464(17) 0.0467(7) Uani 1 1 d . . . . .
H7A H -0.0521 0.0689 0.1912 0.056 Uiso 1 1 calc R . . . .
H7B H -0.1493 0.0929 0.1296 0.056 Uiso 1 1 calc R . . . .
C8 C -0.2713(3) 0.1295(3) 0.23225(18) 0.0475(7) Uani 1 1 d . . . . .
H8A H -0.3564 0.1946 0.2185 0.057 Uiso 1 1 calc R . . . .
H8B H -0.2922 0.0458 0.2386 0.057 Uiso 1 1 calc R . . . .
C9 C -0.3673(3) 0.2173(3) 0.34875(16) 0.0416(6) Uani 1 1 d . . . . .
H9 H -0.4457 0.1771 0.3472 0.050 Uiso 1 1 calc R . . . .
C10 C -0.3315(4) 0.1968(3) 0.42563(17) 0.0520(7) Uani 1 1 d . . . . .
H10 H -0.4234 0.2184 0.4625 0.062 Uiso 1 1 calc R . . . .
C11 C -0.2438(5) 0.0611(4) 0.4414(2) 0.0769(12) Uani 1 1 d . . . . .
H11A H -0.2300 0.0528 0.4925 0.092 Uiso 1 1 calc R . . . .
H11B H -0.1467 0.0459 0.4098 0.092 Uiso 1 1 calc R . . . .
C12 C -0.2853(4) 0.3551(4) 0.49188(18) 0.0610(9) Uani 1 1 d . . . . .
H12A H -0.2224 0.3138 0.5274 0.073 Uiso 1 1 calc R . . . .
H12B H -0.3873 0.3627 0.5157 0.073 Uiso 1 1 calc R . . . .
C13 C -0.2664(4) 0.4830(4) 0.46845(18) 0.0582(8) Uani 1 1 d . . . . .
H13A H -0.3273 0.5230 0.4319 0.070 Uiso 1 1 calc R . . . .
H13B H -0.2982 0.5375 0.5107 0.070 Uiso 1 1 calc R . . . .
C14 C -0.0987(4) 0.5928(3) 0.40817(18) 0.0556(8) Uani 1 1 d . . . . .
H14A H -0.1208 0.6529 0.4472 0.067 Uiso 1 1 calc R . . . .
H14B H -0.1640 0.6300 0.3732 0.067 Uiso 1 1 calc R . . . .
C15 C 0.0554(4) 0.5710(3) 0.37047(18) 0.0545(8) Uani 1 1 d . . . . .
H15A H 0.0794 0.6533 0.3605 0.065 Uiso 1 1 calc R . . . .
H15B H 0.1200 0.5163 0.4021 0.065 Uiso 1 1 calc R . . . .
C16 C -0.4218(3) 0.3607(3) 0.33463(15) 0.0371(5) Uani 1 1 d . . . . .
C17 C -0.3478(3) 0.5411(2) 0.26445(13) 0.0324(5) Uani 1 1 d . . . . .
C18 C -0.2283(3) 0.5751(2) 0.22172(14) 0.0340(5) Uani 1 1 d . . . . .
H18 H -0.1386 0.5122 0.2092 0.041 Uiso 1 1 calc R . . . .
C19 C -0.2416(3) 0.7005(2) 0.19781(16) 0.0386(6) Uani 1 1 d . . . . .
C20 C -0.3721(3) 0.7949(3) 0.21587(18) 0.0449(6) Uani 1 1 d . . . . .
H20 H -0.3812 0.8806 0.1984 0.054 Uiso 1 1 calc R . . . .
C21 C -0.4876(3) 0.7599(3) 0.25986(18) 0.0442(6) Uani 1 1 d . . . . .
C22 C -0.4779(3) 0.6351(3) 0.28461(15) 0.0383(6) Uani 1 1 d . . . . .
H22 H -0.5587 0.6136 0.3150 0.046 Uiso 1 1 calc R . . . .
C23 C -0.1127(3) 0.7387(3) 0.1551(2) 0.0525(7) Uani 1 1 d . . . . .
C24 C -0.6275(4) 0.8592(3) 0.2837(2) 0.0597(9) Uani 1 1 d . . . . .
C25 C 0.3664(3) 0.6110(3) 0.13768(14) 0.0370(5) Uani 1 1 d . . . . .
C26 C 0.5074(3) 0.5461(3) 0.10524(14) 0.0370(5) Uani 1 1 d . . . . .
H26 H 0.5533 0.4639 0.1238 0.044 Uiso 1 1 calc R . . . .
C27 C 0.5791(3) 0.6033(3) 0.04579(14) 0.0371(5) Uani 1 1 d . . . . .
C28 C 0.5157(3) 0.7230(3) 0.01748(16) 0.0442(6) Uani 1 1 d . . . . .
H28 H 0.5663 0.7605 -0.0235 0.053 Uiso 1 1 calc R . . . .
C29 C 0.3759(3) 0.7870(3) 0.05046(18) 0.0454(6) Uani 1 1 d . . . . .
C30 C 0.3022(3) 0.7323(3) 0.11019(16) 0.0418(6) Uani 1 1 d . . . . .
H30 H 0.2073 0.7776 0.1326 0.050 Uiso 1 1 calc R . . . .
C31 C 0.7305(3) 0.5341(3) 0.01175(15) 0.0418(6) Uani 1 1 d . . . . .
C32 C 0.3038(4) 0.9166(3) 0.0215(2) 0.0624(9) Uani 1 1 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
S1 H1 0.89(5) . ?
S1 C4 1.810(3) . ?
S2 H2 1.09(7) . ?
S2 C11 1.798(5) . ?
F1 C31 1.338(3) . ?
F2 C31 1.336(3) . ?
F3 C31 1.331(3) . ?
F4 C32 1.322(5) . ?
F5 C32 1.322(5) . ?
F6 C32 1.310(4) . ?
F7 C23 1.321(4) . ?
F8 C23 1.320(4) . ?
F9 C23 1.356(4) . ?
F10A C24 1.291(9) . ?
F11A C24 1.173(9) . ?
F12A C24 1.430(9) . ?
F10B C24 1.391(6) . ?
F11B C24 1.444(6) . ?
F12B C24 1.277(6) . ?
F10C C24 1.268(9) . ?
F11C C24 1.318(10) . ?
F12C C24 1.395(9) . ?
O1 C1 1.228(3) . ?
O2 C3 1.428(3) . ?
O2 C5 1.422(3) . ?
O3 C6 1.426(3) . ?
O3 C7 1.423(3) . ?
O4 C8 1.437(4) . ?
O4 C9 1.413(3) . ?
O5 C16 1.229(3) . ?
O6 C10 1.414(4) . ?
O6 C12 1.422(4) . ?
O7 C13 1.405(4) . ?
O7 C14 1.425(4) . ?
O8 C2 1.418(3) . ?
O8 C15 1.442(3) . ?
N1 H1A 0.8800 . ?
N1 C1 1.347(4) . ?
N1 C25 1.402(3) . ?
N2 H2A 0.8800 . ?
N2 C16 1.355(3) . ?
N2 C17 1.396(3) . ?
C1 C2 1.531(4) . ?
C2 H2B 1.0000 . ?
C2 C3 1.520(4) . ?
C3 H3 1.0000 . ?
C3 C4 1.521(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.503(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.497(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9 1.0000 . ?
C9 C10 1.539(4) . ?
C9 C16 1.524(4) . ?
C10 H10 1.0000 . ?
C10 C11 1.522(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.481(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.491(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C17 C18 1.398(4) . ?
C17 C22 1.398(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.381(4) . ?
C19 C20 1.397(4) . ?
C19 C23 1.495(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(4) . ?
C21 C22 1.383(4) . ?
C21 C24 1.501(4) . ?
C22 H22 0.9500 . ?
C25 C26 1.400(4) . ?
C25 C30 1.393(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(4) . ?
C27 C28 1.383(4) . ?
C27 C31 1.498(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.392(4) . ?
C29 C30 1.384(4) . ?
C29 C32 1.495(4) . ?
C30 H30 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 S1 H1 118(3) . . ?
C11 S2 H2 122(4) . . ?
C5 O2 C3 113.56(19) . . ?
C7 O3 C6 113.2(2) . . ?
C9 O4 C8 113.7(2) . . ?
C10 O6 C12 118.9(2) . . ?
C13 O7 C14 112.5(3) . . ?
C2 O8 C15 116.2(2) . . ?
C1 N1 H1A 116.1 . . ?
C1 N1 C25 127.8(2) . . ?
C25 N1 H1A 116.1 . . ?
C16 N2 H2A 116.3 . . ?
C16 N2 C17 127.4(2) . . ?
C17 N2 H2A 116.3 . . ?
O1 C1 N1 125.0(3) . . ?
O1 C1 C2 119.0(3) . . ?
N1 C1 C2 116.0(2) . . ?
O8 C2 C1 112.4(2) . . ?
O8 C2 H2B 108.5 . . ?
O8 C2 C3 110.7(2) . . ?
C1 C2 H2B 108.5 . . ?
C3 C2 C1 108.1(2) . . ?
C3 C2 H2B 108.5 . . ?
O2 C3 C2 107.3(2) . . ?
O2 C3 H3 109.0 . . ?
O2 C3 C4 108.6(2) . . ?
C2 C3 H3 109.0 . . ?
C2 C3 C4 113.9(2) . . ?
C4 C3 H3 109.0 . . ?
S1 C4 H4A 109.0 . . ?
S1 C4 H4B 108.9 . . ?
C3 C4 S1 113.1(2) . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
H4A C4 H4B 107.8 . . ?
O2 C5 H5A 110.2 . . ?
O2 C5 H5B 110.2 . . ?
O2 C5 C6 107.7(2) . . ?
H5A C5 H5B 108.5 . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
O3 C6 C5 111.8(2) . . ?
O3 C6 H6A 109.3 . . ?
O3 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 107.9 . . ?
O3 C7 H7A 110.3 . . ?
O3 C7 H7B 110.3 . . ?
O3 C7 C8 107.3(2) . . ?
H7A C7 H7B 108.5 . . ?
C8 C7 H7A 110.3 . . ?
C8 C7 H7B 110.3 . . ?
O4 C8 C7 107.2(2) . . ?
O4 C8 H8A 110.3 . . ?
O4 C8 H8B 110.3 . . ?
C7 C8 H8A 110.3 . . ?
C7 C8 H8B 110.3 . . ?
H8A C8 H8B 108.5 . . ?
O4 C9 H9 109.5 . . ?
O4 C9 C10 109.0(2) . . ?
O4 C9 C16 112.7(2) . . ?
C10 C9 H9 109.5 . . ?
C16 C9 H9 109.5 . . ?
C16 C9 C10 106.4(2) . . ?
O6 C10 C9 107.2(2) . . ?
O6 C10 H10 109.5 . . ?
O6 C10 C11 108.4(3) . . ?
C9 C10 H10 109.5 . . ?
C11 C10 C9 112.7(3) . . ?
C11 C10 H10 109.5 . . ?
S2 C11 H11A 108.6 . . ?
S2 C11 H11B 108.6 . . ?
C10 C11 S2 114.8(3) . . ?
C10 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
O6 C12 H12A 109.8 . . ?
O6 C12 H12B 109.8 . . ?
O6 C12 C13 109.2(3) . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 109.8 . . ?
C13 C12 H12B 109.8 . . ?
O7 C13 C12 110.3(3) . . ?
O7 C13 H13A 109.6 . . ?
O7 C13 H13B 109.6 . . ?
C12 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
O7 C14 H14A 110.0 . . ?
O7 C14 H14B 110.0 . . ?
O7 C14 C15 108.6(3) . . ?
H14A C14 H14B 108.4 . . ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
O8 C15 C14 109.9(3) . . ?
O8 C15 H15A 109.7 . . ?
O8 C15 H15B 109.7 . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
O5 C16 N2 125.1(3) . . ?
O5 C16 C9 120.0(2) . . ?
N2 C16 C9 114.9(2) . . ?
N2 C17 C18 117.4(2) . . ?
N2 C17 C22 123.0(2) . . ?
C22 C17 C18 119.7(2) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(2) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 121.3(3) . . ?
C18 C19 C23 120.0(2) . . ?
C20 C19 C23 118.7(2) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 C19 118.2(3) . . ?
C21 C20 H20 120.9 . . ?
C20 C21 C22 121.9(3) . . ?
C20 C21 C24 120.0(3) . . ?
C22 C21 C24 118.1(3) . . ?
C17 C22 H22 120.4 . . ?
C21 C22 C17 119.3(3) . . ?
C21 C22 H22 120.4 . . ?
F7 C23 F9 105.5(3) . . ?
F7 C23 C19 114.0(2) . . ?
F8 C23 F7 107.8(3) . . ?
F8 C23 F9 105.7(3) . . ?
F8 C23 C19 112.6(3) . . ?
F9 C23 C19 110.6(3) . . ?
F10A C24 F12A 106.5(6) . . ?
F10A C24 C21 115.0(4) . . ?
F11A C24 F10A 103.4(7) . . ?
F11A C24 F12A 107.9(6) . . ?
F11A C24 C21 115.0(5) . . ?
F12A C24 C21 108.5(4) . . ?
F10B C24 F11B 104.8(4) . . ?
F10B C24 C21 111.3(3) . . ?
F11B C24 C21 108.1(3) . . ?
F12B C24 F10B 109.5(4) . . ?
F12B C24 F11B 106.5(4) . . ?
F12B C24 C21 115.9(4) . . ?
F10C C24 F11C 101.8(6) . . ?
F10C C24 F12C 112.5(6) . . ?
F10C C24 C21 115.2(5) . . ?
F11C C24 F12C 98.2(6) . . ?
F11C C24 C21 117.0(5) . . ?
F12C C24 C21 110.7(4) . . ?
C26 C25 N1 122.7(3) . . ?
C30 C25 N1 118.0(2) . . ?
C30 C25 C26 119.4(3) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.1(3) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 C31 119.0(2) . . ?
C28 C27 C26 122.0(3) . . ?
C28 C27 C31 119.1(3) . . ?
C27 C28 H28 120.8 . . ?
C27 C28 C29 118.4(3) . . ?
C29 C28 H28 120.8 . . ?
C28 C29 C32 120.0(3) . . ?
C30 C29 C28 120.8(3) . . ?
C30 C29 C32 119.2(3) . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.3(3) . . ?
C29 C30 H30 119.8 . . ?
F1 C31 C27 113.0(2) . . ?
F2 C31 F1 106.0(2) . . ?
F2 C31 C27 112.2(2) . . ?
F3 C31 F1 106.6(2) . . ?
F3 C31 F2 106.4(2) . . ?
F3 C31 C27 112.1(2) . . ?
F4 C32 C29 112.8(3) . . ?
F5 C32 F4 104.3(3) . . ?
F5 C32 C29 112.0(4) . . ?
F6 C32 F4 106.2(4) . . ?
F6 C32 F5 107.1(4) . . ?
F6 C32 C29 113.7(3) . . ?

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
N2 H2A O3 0.88 2.28 3.063(3) 148.2 .

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.342
_oxdiff_exptl_absorpt_empirical_full_min 0.785
