# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

####################################################################### 
# 
# 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_2FIDOTT
_database_code_depnum_ccdc_archive 'CCDC 1964892'
loop_
_audit_author_name
_audit_author_address
FIDOTT
; The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2019-11-11 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H42 F2 N2 O6 S2'
_chemical_formula_weight         724.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   8.932(9)
_cell_length_b                   10.432(10)
_cell_length_c                   11.11(2)
_cell_angle_alpha                107.92(6)
_cell_angle_beta                 101.52(8)
_cell_angle_gamma                106.59(3)
_cell_volume                     896(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    410
_cell_measurement_theta_min      9.05
_cell_measurement_theta_max      40.67

_exptl_crystal_description       plate
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_F_000             382
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.005
_exptl_absorpt_coefficient_mu    1.205
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6627
_diffrn_reflns_av_unetI/netI     0.1027
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.833
_diffrn_reflns_theta_max         52.026
_diffrn_reflns_theta_full        52.026
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measured_fraction_theta_full 0.967
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_Laue_measured_fraction_full 0.967
_diffrn_reflns_point_group_measured_fraction_max 0.845
_diffrn_reflns_point_group_measured_fraction_full 0.845
_reflns_number_total             5146
_reflns_number_gt                3027
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.748
_reflns_Friedel_fraction_max     0.723
_reflns_Friedel_fraction_full    0.723

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.53(12)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5146
_refine_ls_number_parameters     439
_refine_ls_number_restraints     1107
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.2024
_refine_ls_wR_factor_gt          0.1686
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.003

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
C1 C -0.084(2) -0.043(2) 0.295(2) 0.054(3) Uani 1 1 d . U . . .
C2 C 0.002(2) 0.112(2) 0.369(2) 0.051(3) Uani 1 1 d . U . . .
S2 S 0.2800(2) 0.4490(2) 0.4989(3) 0.0568(8) Uani 1 1 d . U . . .
C3 C -0.080(2) 0.185(2) 0.4374(19) 0.055(4) Uani 1 1 d . U . . .
H3 H -0.029802 0.286474 0.489283 0.065 Uiso 1 1 calc R U . . .
C4 C -0.242(2) 0.106(2) 0.429(2) 0.058(4) Uani 1 1 d . U . . .
C5 C -0.322(2) -0.031(2) 0.357(2) 0.065(4) Uani 1 1 d . U . . .
H5 H -0.433950 -0.074754 0.350309 0.078 Uiso 1 1 calc R U . . .
C6 C -0.245(2) -0.117(2) 0.287(2) 0.063(4) Uani 1 1 d . U . . .
H6 H -0.299401 -0.218976 0.237439 0.076 Uiso 1 1 calc R U . . .
C7 C 0.163(2) 0.147(2) 0.3541(19) 0.050(3) Uani 1 1 d . U . . .
C8 C 0.176(2) 0.009(2) 0.271(2) 0.051(3) Uani 1 1 d . U . . .
C9 C -0.0183(11) -0.2526(10) 0.1549(10) 0.066(2) Uani 1 1 d . U . . .
H9A H -0.086866 -0.310413 0.193786 0.079 Uiso 1 1 calc R U . . .
H9AB H 0.085006 -0.271476 0.165375 0.079 Uiso 1 1 calc R U . . .
C12 C 0.128(3) -0.260(3) -0.080(3) 0.109(6) Uani 1 1 d . U . . .
H12A H 0.085181 -0.361119 -0.145564 0.131 Uiso 1 1 calc R U . . .
H12B H 0.187431 -0.258641 0.005879 0.131 Uiso 1 1 calc R U . . .
C13 C 0.256(3) -0.168(3) -0.125(3) 0.131(7) Uani 1 1 d . U . . .
H13A H 0.202514 -0.183513 -0.218558 0.158 Uiso 1 1 calc R U . . .
H13B H 0.284505 -0.064092 -0.070333 0.158 Uiso 1 1 calc R U . . .
C14 C 0.410(3) -0.191(3) -0.120(3) 0.141(8) Uani 1 1 d . U . . .
H14A H 0.474912 -0.131102 -0.157731 0.212 Uiso 1 1 calc R U . . .
H14B H 0.385615 -0.293932 -0.171626 0.212 Uiso 1 1 calc R U . . .
H14C H 0.472096 -0.165331 -0.027168 0.212 Uiso 1 1 calc R U . . .
C10 C -0.106(3) -0.308(2) 0.010(2) 0.097(5) Uani 1 1 d D U . . .
H10A H -0.199804 -0.274279 0.012654 0.146 Uiso 0.573(18) 1 calc R U P A 1
H10B H -0.092801 -0.403477 -0.025451 0.146 Uiso 0.427(18) 1 calc R U P A 2
C11 C -0.018(3) -0.221(3) -0.062(2) 0.097(5) Uani 1 1 d D U . . .
H11A H -0.094790 -0.243615 -0.149686 0.116 Uiso 1 1 calc R U . . .
H11B H 0.018972 -0.115770 -0.008533 0.116 Uiso 1 1 calc R U . . .
C15 C -0.193(3) -0.457(3) -0.063(3) 0.071(5) Uani 0.573(18) 1 d D U P A 1
H15A H -0.256553 -0.491867 -0.011748 0.085 Uiso 0.573(18) 1 d R U P A 1
H15B H -0.114353 -0.503657 -0.068328 0.085 Uiso 0.573(18) 1 d R U P A 1
C16 C -0.308(4) -0.509(4) -0.204(3) 0.091(7) Uani 0.573(18) 1 d D U P A 1
H16A H -0.373605 -0.612913 -0.235884 0.136 Uiso 0.573(18) 1 calc R U P A 1
H16B H -0.243471 -0.492580 -0.263194 0.136 Uiso 0.573(18) 1 calc R U P A 1
H16C H -0.381830 -0.455090 -0.203680 0.136 Uiso 0.573(18) 1 calc R U P A 1
C15A C -0.269(3) -0.345(3) -0.032(3) 0.092(6) Uani 0.427(18) 1 d D U P A 2
H15C H -0.295306 -0.306564 -0.097728 0.110 Uiso 0.427(18) 1 d R U P A 2
H15D H -0.300376 -0.298184 0.042742 0.110 Uiso 0.427(18) 1 d R U P A 2
C16A C -0.376(3) -0.500(3) -0.090(4) 0.113(9) Uani 0.427(18) 1 d D U P A 2
H16D H -0.491422 -0.509144 -0.118214 0.169 Uiso 0.427(18) 1 calc R U P A 2
H16E H -0.360192 -0.542013 -0.023351 0.169 Uiso 0.427(18) 1 calc R U P A 2
H16F H -0.348460 -0.550452 -0.167251 0.169 Uiso 0.427(18) 1 calc R U P A 2
C17 C 0.451(2) 0.307(2) 0.379(2) 0.049(3) Uani 1 1 d . U . . .
H17 H 0.483048 0.233341 0.330041 0.059 Uiso 1 1 calc R U . . .
C18 C 0.5477(9) 0.4505(9) 0.4390(9) 0.0479(19) Uani 1 1 d . U . . .
C19 C 0.586(2) 0.693(2) 0.574(2) 0.050(4) Uani 1 1 d . U . . .
H19 H 0.555420 0.764932 0.627414 0.060 Uiso 1 1 calc R U . . .
C20 C 0.738(2) 0.7218(19) 0.551(2) 0.049(3) Uani 1 1 d . U . . .
C21 C 0.869(2) 0.8477(19) 0.595(2) 0.050(3) Uani 1 1 d . U . . .
C22 C 0.862(2) 0.991(2) 0.681(2) 0.053(4) Uani 1 1 d . U . . .
C23 C 0.485987 0.549989 0.511026 0.050 Uani 1 1 d . U . . .
C24 C 1.114(2) 1.038(2) 0.656(2) 0.058(4) Uani 1 1 d . U . . .
C25 C 1.035(2) 0.8919(19) 0.579(2) 0.051(3) Uani 1 1 d . U . . .
C26 C 1.113(2) 0.809(2) 0.509(2) 0.055(4) Uani 1 1 d . U . . .
H26 H 1.059144 0.706975 0.459285 0.066 Uiso 1 1 calc R U . . .
C27 C 1.270(2) 0.884(2) 0.519(2) 0.058(4) Uani 1 1 d . U . . .
C28 C 1.353(2) 1.038(2) 0.596(2) 0.068(4) Uani 1 1 d . U . . .
H28 H 1.461143 1.087208 0.598274 0.081 Uiso 1 1 calc R U . . .
C29 C 1.274(2) 1.111(2) 0.667(2) 0.063(4) Uani 1 1 d . U . . .
H29 H 1.328438 1.211417 0.722934 0.076 Uiso 1 1 calc R U . . .
C30 C 1.054808 1.252321 0.796733 0.069 Uani 1 1 d . U . . .
H30A H 0.952671 1.272304 0.794938 0.083 Uiso 1 1 calc R U . . .
H30B H 1.119685 1.312850 0.757850 0.083 Uiso 1 1 calc R U . . .
C31 C 1.157(3) 1.294(2) 0.944(2) 0.102(5) Uani 1 1 d . U . . .
H31 H 1.243679 1.251163 0.941338 0.122 Uiso 1 1 calc R U . . .
C32 C 1.045(4) 1.221(3) 1.009(3) 0.108(5) Uani 1 1 d . U . . .
H32A H 1.115218 1.238775 1.097723 0.129 Uiso 1 1 calc R U . . .
H32B H 1.005415 1.114942 0.956062 0.129 Uiso 1 1 calc R U . . .
C33 C 0.895(4) 1.253(3) 1.029(3) 0.111(6) Uani 1 1 d . U . . .
H33A H 0.929785 1.352601 1.096740 0.133 Uiso 1 1 calc R U . . .
H33B H 0.826802 1.248805 0.944130 0.133 Uiso 1 1 calc R U . . .
C34 C 0.795(3) 1.145(3) 1.073(3) 0.115(6) Uani 1 1 d D U . . .
H34A H 0.866257 1.143684 1.152996 0.138 Uiso 1 1 calc R U . . .
H34B H 0.753467 1.046605 1.001599 0.138 Uiso 1 1 calc R U . . .
C35 C 0.650(3) 1.179(3) 1.105(2) 0.134(7) Uani 1 1 d D U . . .
H35A H 0.587922 1.106378 1.133754 0.161 Uiso 1 1 calc R U . . .
H35B H 0.690088 1.275590 1.177286 0.161 Uiso 1 1 calc R U . . .
H35C H 0.577337 1.178544 1.025942 0.161 Uiso 1 1 calc R U . . .
C36 C 1.242(3) 1.453(3) 1.010(2) 0.131(7) Uani 1 1 d . U . . .
H36A H 1.297107 1.486303 0.949901 0.157 Uiso 1 1 calc R U . . .
H36B H 1.157263 1.496346 1.017494 0.157 Uiso 1 1 calc R U . . .
C37 C 1.362(3) 1.513(3) 1.138(2) 0.134(8) Uani 1 1 d . U . . .
H37A H 1.414250 1.617932 1.166123 0.201 Uiso 1 1 calc R U . . .
H37B H 1.444917 1.468903 1.134588 0.201 Uiso 1 1 calc R U . . .
H37C H 1.307540 1.492096 1.202507 0.201 Uiso 1 1 calc R U . . .
C38 C 0.286(2) 0.2803(19) 0.400(2) 0.050(3) Uani 1 1 d . U . . .
N1 N 0.0231(19) -0.1011(18) 0.2334(18) 0.062(3) Uani 1 1 d . U . . .
N2 N 1.0119(17) 1.0967(16) 0.7155(18) 0.056(3) Uani 1 1 d . U . . .
O1 O 0.7383(14) 1.0077(14) 0.7120(14) 0.058(3) Uani 1 1 d . U . . .
O2 O 0.2890(15) -0.0100(15) 0.2409(14) 0.063(3) Uani 1 1 d . U . . .
O3 O 0.1619(13) 0.4855(15) 0.4214(15) 0.066(3) Uani 1 1 d . U . . .
O4 O 0.2698(16) 0.4524(15) 0.6290(15) 0.070(3) Uani 1 1 d . U . . .
O5 O 0.8646(13) 0.5147(13) 0.5325(15) 0.066(3) Uani 1 1 d . U . . .
O6 O 0.7568(16) 0.5500(15) 0.3246(15) 0.067(3) Uani 1 1 d . U . . .
S1 S 0.749592 0.550824 0.452025 0.055 Uani 1 1 d . U . . .
F1 F -0.3209(6) 0.1856(6) 0.5009(6) 0.0761(18) Uani 1 1 d . U . . .
F2 F 1.349236 0.813903 0.450407 0.072 Uani 1 1 d . U . . .


_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
C1 C6 1.39(3) . ?
C1 C2 1.45(3) . ?
C1 N1 1.45(2) . ?
C2 C3 1.37(2) . ?
C2 C7 1.44(2) . ?
S2 O3 1.438(14) . ?
S2 O4 1.457(15) . ?
S2 C38 1.786(19) . ?
S2 C23 1.794(2) . ?
C3 C4 1.41(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.29(3) . ?
C4 F1 1.41(2) . ?
C5 C6 1.42(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C38 1.37(2) . ?
C7 C8 1.50(3) . ?
C8 O2 1.177(18) . ?
C8 N1 1.39(2) . ?
C9 N1 1.443(18) . ?
C9 C10 1.48(2) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C12 C11 1.50(4) . ?
C12 C13 1.55(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.45(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C10 C15A 1.33(3) . ?
C10 C15 1.40(3) . ?
C10 C11 1.54(3) . ?
C10 H10A 1.0000 . ?
C10 H10B 1.0000 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C15 C16 1.525(14) . ?
C15 H15A 0.9601 . ?
C15 H15B 0.9600 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C15A C16A 1.47(2) . ?
C15A H15C 0.9600 . ?
C15A H15D 0.9600 . ?
C16A H16D 0.9800 . ?
C16A H16E 0.9800 . ?
C16A H16F 0.9800 . ?
C17 C18 1.36(2) . ?
C17 C38 1.50(2) . ?
C17 H17 0.9500 . ?
C18 C23 1.419(8) . ?
C18 S1 1.759(7) . ?
C19 C23 1.362(18) . ?
C19 C20 1.40(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.35(2) . ?
C20 S1 1.829(18) . ?
C21 C25 1.49(2) . ?
C21 C22 1.53(3) . ?
C22 O1 1.264(19) . ?
C22 N2 1.36(2) . ?
C24 C29 1.37(3) . ?
C24 C25 1.38(3) . ?
C24 N2 1.39(2) . ?
C25 C26 1.41(2) . ?
C26 C27 1.37(2) . ?
C26 H26 0.9500 . ?
C27 F2 1.333(18) . ?
C27 C28 1.44(3) . ?
C28 C29 1.37(3) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 N2 1.484(16) . ?
C30 C31 1.56(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.48(3) . ?
C31 C32 1.51(4) . ?
C31 H31 1.0000 . ?
C32 C33 1.52(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.51(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.522(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.42(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
O5 S1 1.435(13) . ?
O6 S1 1.427(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 C2 123.3(19) . . ?
C6 C1 N1 128(2) . . ?
C2 C1 N1 109.0(16) . . ?
C3 C2 C1 117.0(16) . . ?
C3 C2 C7 136.5(19) . . ?
C1 C2 C7 106.4(17) . . ?
O3 S2 O4 118.1(7) . . ?
O3 S2 C38 109.9(8) . . ?
O4 S2 C38 111.1(8) . . ?
O3 S2 C23 111.1(5) . . ?
O4 S2 C23 110.7(6) . . ?
C38 S2 C23 93.0(5) . . ?
C2 C3 C4 118.2(19) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 F1 119.2(16) . . ?
C5 C4 C3 124.7(19) . . ?
F1 C4 C3 116.0(17) . . ?
C4 C5 C6 121.0(18) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 116(2) . . ?
C1 C6 H6 122.2 . . ?
C5 C6 H6 122.2 . . ?
C38 C7 C2 128.4(18) . . ?
C38 C7 C8 123.4(16) . . ?
C2 C7 C8 108.2(16) . . ?
O2 C8 N1 123.6(18) . . ?
O2 C8 C7 129.5(17) . . ?
N1 C8 C7 106.9(15) . . ?
N1 C9 C10 118.0(13) . . ?
N1 C9 H9A 107.8 . . ?
C10 C9 H9A 107.8 . . ?
N1 C9 H9AB 107.8 . . ?
C10 C9 H9AB 107.8 . . ?
H9A C9 H9AB 107.1 . . ?
C11 C12 C13 120(3) . . ?
C11 C12 H12A 107.3 . . ?
C13 C12 H12A 107.3 . . ?
C11 C12 H12B 107.4 . . ?
C13 C12 H12B 107.3 . . ?
H12A C12 H12B 106.9 . . ?
C14 C13 C12 119(2) . . ?
C14 C13 H13A 107.7 . . ?
C12 C13 H13A 107.7 . . ?
C14 C13 H13B 107.7 . . ?
C12 C13 H13B 107.7 . . ?
H13A C13 H13B 107.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15A C10 C9 119(2) . . ?
C15 C10 C9 121(2) . . ?
C15A C10 C11 112(2) . . ?
C15 C10 C11 117(2) . . ?
C9 C10 C11 113.4(17) . . ?
C15 C10 H10A 100.3 . . ?
C9 C10 H10A 100.3 . . ?
C11 C10 H10A 100.3 . . ?
C15A C10 H10B 103.1 . . ?
C9 C10 H10B 103.1 . . ?
C11 C10 H10B 103.1 . . ?
C12 C11 C10 109(2) . . ?
C12 C11 H11A 109.8 . . ?
C10 C11 H11A 109.8 . . ?
C12 C11 H11B 109.8 . . ?
C10 C11 H11B 109.8 . . ?
H11A C11 H11B 108.2 . . ?
C10 C15 C16 119(2) . . ?
C10 C15 H15A 106.5 . . ?
C16 C15 H15A 107.6 . . ?
C10 C15 H15B 108.2 . . ?
C16 C15 H15B 107.4 . . ?
H15A C15 H15B 107.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C15A C16A 119(2) . . ?
C10 C15A H15C 108.6 . . ?
C16A C15A H15C 106.4 . . ?
C10 C15A H15D 107.7 . . ?
C16A C15A H15D 107.3 . . ?
H15C C15A H15D 107.3 . . ?
C15A C16A H16D 109.5 . . ?
C15A C16A H16E 109.5 . . ?
H16D C16A H16E 109.5 . . ?
C15A C16A H16F 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C18 C17 C38 111.1(14) . . ?
C18 C17 H17 124.5 . . ?
C38 C17 H17 124.4 . . ?
C17 C18 C23 119.2(9) . . ?
C17 C18 S1 133.6(9) . . ?
C23 C18 S1 107.2(5) . . ?
C23 C19 C20 112.9(14) . . ?
C23 C19 H19 123.5 . . ?
C20 C19 H19 123.5 . . ?
C21 C20 C19 130.8(18) . . ?
C21 C20 S1 120.3(13) . . ?
C19 C20 S1 108.8(13) . . ?
C20 C21 C25 135.8(17) . . ?
C20 C21 C22 120.7(16) . . ?
C25 C21 C22 103.5(15) . . ?
O1 C22 N2 126.6(17) . . ?
O1 C22 C21 125.8(16) . . ?
N2 C22 C21 107.7(14) . . ?
C19 C23 C18 118.6(7) . . ?
C19 C23 S2 133.6(7) . . ?
C18 C23 S2 107.7(3) . . ?
C29 C24 C25 121.0(19) . . ?
C29 C24 N2 127(2) . . ?
C25 C24 N2 112.1(16) . . ?
C24 C25 C26 122.8(15) . . ?
C24 C25 C21 106.7(16) . . ?
C26 C25 C21 130.4(17) . . ?
C27 C26 C25 115.3(18) . . ?
C27 C26 H26 122.4 . . ?
C25 C26 H26 122.4 . . ?
F2 C27 C26 118.9(17) . . ?
F2 C27 C28 118.4(15) . . ?
C26 C27 C28 122.6(17) . . ?
C29 C28 C27 119.3(16) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C24 C29 C28 119(2) . . ?
C24 C29 H29 120.5 . . ?
C28 C29 H29 120.5 . . ?
N2 C30 C31 111.1(11) . . ?
N2 C30 H30A 109.4 . . ?
C31 C30 H30A 109.4 . . ?
N2 C30 H30B 109.4 . . ?
C31 C30 H30B 109.4 . . ?
H30A C30 H30B 108.0 . . ?
C36 C31 C32 117(2) . . ?
C36 C31 C30 109.3(17) . . ?
C32 C31 C30 108.2(18) . . ?
C36 C31 H31 107.1 . . ?
C32 C31 H31 107.1 . . ?
C30 C31 H31 107.1 . . ?
C31 C32 C33 123(2) . . ?
C31 C32 H32A 106.5 . . ?
C33 C32 H32A 106.5 . . ?
C31 C32 H32B 106.5 . . ?
C33 C32 H32B 106.5 . . ?
H32A C32 H32B 106.5 . . ?
C34 C33 C32 110(2) . . ?
C34 C33 H33A 109.7 . . ?
C32 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
C32 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C33 C34 C35 112(2) . . ?
C33 C34 H34A 109.2 . . ?
C35 C34 H34A 109.2 . . ?
C33 C34 H34B 109.2 . . ?
C35 C34 H34B 109.2 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C31 118(2) . . ?
C37 C36 H36A 107.7 . . ?
C31 C36 H36A 107.7 . . ?
C37 C36 H36B 107.7 . . ?
C31 C36 H36B 107.7 . . ?
H36A C36 H36B 107.1 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C7 C38 C17 124.8(17) . . ?
C7 C38 S2 126.1(14) . . ?
C17 C38 S2 109.0(13) . . ?
C8 N1 C9 125.6(14) . . ?
C8 N1 C1 109.4(16) . . ?
C9 N1 C1 124.8(14) . . ?
C22 N2 C24 109.9(16) . . ?
C22 N2 C30 124.4(12) . . ?
C24 N2 C30 125.6(13) . . ?
O5 S1 O6 121.5(7) . . ?
O5 S1 C18 109.7(5) . . ?
O6 S1 C18 109.8(6) . . ?
O5 S1 C20 109.9(8) . . ?
O6 S1 C20 109.7(8) . . ?
C18 S1 C20 92.3(6) . . ?

_refine_diff_density_max         0.475
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.071



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

data_6FIDOTT
_database_code_depnum_ccdc_archive 'CCDC 1964894'
loop_
_audit_author_name
_audit_author_address
FFFIDOTT
; The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2019-11-11 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H38 F6 N2 O6 S2'
_chemical_formula_weight         796.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -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                   31.086(3)
_cell_length_b                   5.1224(4)
_cell_length_c                   24.4139(19)
_cell_angle_alpha                90
_cell_angle_beta                 115.685(4)
_cell_angle_gamma                90
_cell_volume                     3503.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    4867
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      53.72

_exptl_crystal_description       scheet
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.378
_shelx_estimated_absorpt_T_min   0.790
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2154
_exptl_absorpt_correction_T_max  0.3666
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            11708
_diffrn_reflns_av_unetI/netI     0.0595
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.744
_diffrn_reflns_theta_max         52.999
_diffrn_reflns_theta_full        52.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3072
_reflns_number_gt                2271
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1029P)²+3.0737P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3072
_refine_ls_number_parameters     250
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0607
_refine_ls_wR_factor_ref         0.1886
_refine_ls_wR_factor_gt          0.1676
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.49130(13) 0.5615(6) 0.01965(15) 0.0352(8) Uani 1 1 d . . . . .
C2 C 0.51577(13) 0.5184(6) 0.07993(15) 0.0356(8) Uani 1 1 d . . . . .
H2 H 0.507856 0.597135 0.109606 0.043 Uiso 1 1 calc R U . . .
C3 C 0.55526(12) 0.3402(6) 0.09463(15) 0.0331(8) Uani 1 1 d . . . . .
C4 C 0.58588(13) 0.2568(6) 0.15081(15) 0.0347(8) Uani 1 1 d . . . . .
C5 C 0.58601(13) 0.3811(7) 0.20722(15) 0.0388(8) Uani 1 1 d . . . . .
C6 C 0.64334(12) 0.0666(6) 0.23627(15) 0.0351(8) Uani 1 1 d . . . . .
C7 C 0.62335(12) 0.0611(6) 0.17225(15) 0.0359(8) Uani 1 1 d . . . . .
C8 C 0.63971(13) -0.1182(6) 0.14259(16) 0.0389(8) Uani 1 1 d . . . . .
H8 H 0.626629 -0.123533 0.099487 0.047 Uiso 1 1 calc R U . . .
C9 C 0.67521(14) -0.2859(7) 0.17760(17) 0.0410(9) Uani 1 1 d . . . . .
C10 C 0.69480(13) -0.2803(7) 0.24019(17) 0.0425(9) Uani 1 1 d . . . . .
C11 C 0.67890(13) -0.1037(7) 0.26986(15) 0.0398(9) Uani 1 1 d . . . . .
C12 C 0.63357(15) 0.3349(7) 0.31914(15) 0.0435(9) Uani 1 1 d . . . . .
H12A H 0.627054 0.523867 0.319695 0.052 Uiso 1 1 calc R U . A 1
H12B H 0.668302 0.308720 0.343367 0.052 Uiso 1 1 calc R U . A 1
C14 C 0.62811(18) 0.2817(11) 0.41644(18) 0.0732(15) Uani 1 1 d . . . . .
H14A H 0.640677 0.461575 0.419993 0.088 Uiso 1 1 calc R U . B 1
H14B H 0.601948 0.284097 0.429254 0.088 Uiso 1 1 calc R U . B 1
C15 C 0.6671(2) 0.1053(11) 0.4579(2) 0.0813(16) Uani 1 1 d . . . . .
H15A H 0.653483 -0.070861 0.456224 0.098 Uiso 1 1 calc R U . . .
H15B H 0.691480 0.090440 0.442138 0.098 Uiso 1 1 calc R U . . .
C16 C 0.6909(2) 0.1880(11) 0.5218(2) 0.0778(15) Uani 1 1 d . . . . .
H16A H 0.708260 0.352720 0.524003 0.093 Uiso 1 1 calc R U . . .
H16B H 0.666142 0.226059 0.535877 0.093 Uiso 1 1 calc R U . . .
C17 C 0.7248(2) -0.0015(12) 0.5640(2) 0.099(2) Uani 1 1 d . . . . .
H17A H 0.707558 -0.158509 0.565970 0.148 Uiso 1 1 calc R U . . .
H17B H 0.740840 0.076469 0.604529 0.148 Uiso 1 1 calc R U . . .
H17C H 0.748696 -0.048576 0.549474 0.148 Uiso 1 1 calc R U . . .
C13 C 0.60798(19) 0.1924(12) 0.34906(19) 0.0785(16) Uani 0.691(11) 1 d . . P C
1
H13A H 0.619624 0.008746 0.351742 0.094 Uiso 0.691(11) 1 calc R U P C 1
C18 C 0.5559(2) 0.1668(13) 0.3193(3) 0.053(2) Uani 0.691(11) 1 d . U P C 1
H18A H 0.546274 0.117688 0.276327 0.063 Uiso 0.691(11) 1 calc R U P C 1
H18B H 0.541919 0.340439 0.319280 0.063 Uiso 0.691(11) 1 calc R U P C 1
C19 C 0.5342(2) -0.0265(10) 0.3463(2) 0.0760(15) Uani 0.691(11) 1 d . . P C 1
H19A H 0.499413 -0.026584 0.322767 0.114 Uiso 0.691(11) 1 calc R U P C 1
H19B H 0.546676 -0.201282 0.345395 0.114 Uiso 0.691(11) 1 calc R U P C 1
H19C H 0.542307 0.022262 0.388500 0.114 Uiso 0.691(11) 1 calc R U P C 1
C13' C 0.60798(19) 0.1924(12) 0.34906(19) 0.0785(16) Uani 0.309(11) 1 d . . P C
2
H13B H 0.581892 0.325555 0.335858 0.094 Uiso 0.309(11) 1 calc R U P C 2
C18' C 0.5790(4) 0.010(2) 0.3279(5) 0.037(4) Uiso 0.309(11) 1 d . . P C 2
H18C H 0.597592 -0.154546 0.338901 0.044 Uiso 0.309(11) 1 calc R U P C 2
H18D H 0.565036 0.024291 0.283062 0.044 Uiso 0.309(11) 1 calc R U P C 2
C19' C 0.5342(2) -0.0265(10) 0.3463(2) 0.0760(15) Uani 0.309(11) 1 d . . P C 2
H19D H 0.515325 -0.179696 0.325438 0.114 Uiso 0.309(11) 1 calc R U P C 2
H19E H 0.546698 -0.050747 0.390384 0.114 Uiso 0.309(11) 1 calc R U P C 2
H19F H 0.513916 0.129330 0.334158 0.114 Uiso 0.309(11) 1 calc R U P C 2
F1 F 0.69273(8) -0.4634(4) 0.15154(10) 0.0549(6) Uani 1 1 d . . . . .
F2 F 0.72918(8) -0.4508(4) 0.27283(10) 0.0583(7) Uani 1 1 d . . . . .
F3 F 0.69880(8) -0.1071(4) 0.33094(9) 0.0557(6) Uani 1 1 d . . . . .
N1 N 0.62086(11) 0.2567(5) 0.25621(13) 0.0389(7) Uani 1 1 d . . . . .
O1 O 0.44694(9) 1.0154(4) -0.01224(11) 0.0397(6) Uani 1 1 d . . . . .
O2 O 0.39851(9) 0.6195(5) -0.02689(11) 0.0430(6) Uani 1 1 d . . . . .
O3 O 0.56174(10) 0.5616(5) 0.21046(11) 0.0502(7) Uani 1 1 d . . . . .
S1 S 0.43993(3) 0.74275(15) -0.02583(4) 0.0335(3) 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
C1 C2 1.350(5) . ?
C1 C1 1.435(7) 5_665 ?
C1 S1 1.763(4) . ?
C2 C3 1.445(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.356(5) . ?
C3 S1 1.800(3) 5_665 ?
C4 C7 1.452(5) . ?
C4 C5 1.516(5) . ?
C5 O3 1.217(4) . ?
C5 N1 1.374(4) . ?
C6 C11 1.367(5) . ?
C6 N1 1.403(4) . ?
C6 C7 1.410(5) . ?
C7 C8 1.395(5) . ?
C8 C9 1.367(5) . ?
C8 H8 0.9500 . ?
C9 F1 1.352(4) . ?
C9 C10 1.378(5) . ?
C10 F2 1.342(4) . ?
C10 C11 1.378(5) . ?
C11 F3 1.344(4) . ?
C12 N1 1.467(4) . ?
C12 C13 1.484(6) . ?
C12 C13' 1.484(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 C15 1.499(7) . ?
C14 C13' 1.554(5) . ?
C14 C13 1.554(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.470(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.474(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C13 C18 1.465(8) . ?
C13 H13A 1.0000 . ?
C18 C19 1.504(7) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C13' C18' 1.246(12) . ?
C13' H13B 1.0000 . ?
C18' C19' 1.649(12) . ?
C18' H18C 0.9900 . ?
C18' H18D 0.9900 . ?
C19' H19D 0.9800 . ?
C19' H19E 0.9800 . ?
C19' H19F 0.9800 . ?
O1 S1 1.430(2) . ?
O2 S1 1.424(3) . ?

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
C2 C1 C1 117.3(4) . 5_665 ?
C2 C1 S1 134.5(3) . . ?
C1 C1 S1 108.1(3) 5_665 . ?
C1 C2 C3 113.0(3) . . ?
C1 C2 H2 123.5 . . ?
C3 C2 H2 123.5 . . ?
C4 C3 C2 126.8(3) . . ?
C4 C3 S1 124.3(3) . 5_665 ?
C2 C3 S1 108.8(2) . 5_665 ?
C3 C4 C7 133.2(3) . . ?
C3 C4 C5 120.7(3) . . ?
C7 C4 C5 106.1(3) . . ?
O3 C5 N1 125.0(3) . . ?
O3 C5 C4 128.3(3) . . ?
N1 C5 C4 106.6(3) . . ?
C11 C6 N1 129.0(3) . . ?
C11 C6 C7 120.4(3) . . ?
N1 C6 C7 110.6(3) . . ?
C8 C7 C6 120.3(3) . . ?
C8 C7 C4 133.1(3) . . ?
C6 C7 C4 106.6(3) . . ?
C9 C8 C7 117.8(3) . . ?
C9 C8 H8 121.1 . . ?
C7 C8 H8 121.1 . . ?
F1 C9 C8 120.6(3) . . ?
F1 C9 C10 117.5(3) . . ?
C8 C9 C10 122.0(3) . . ?
F2 C10 C11 119.3(3) . . ?
F2 C10 C9 120.0(3) . . ?
C11 C10 C9 120.7(3) . . ?
F3 C11 C6 122.5(3) . . ?
F3 C11 C10 118.5(3) . . ?
C6 C11 C10 119.0(3) . . ?
N1 C12 C13 115.0(3) . . ?
N1 C12 C13' 115.0(3) . . ?
N1 C12 H12A 108.5 . . ?
C13 C12 H12A 108.5 . . ?
N1 C12 H12B 108.5 . . ?
C13 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C15 C14 C13' 112.0(5) . . ?
C15 C14 C13 112.0(5) . . ?
C15 C14 H14A 109.2 . . ?
C13 C14 H14A 109.2 . . ?
C15 C14 H14B 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C16 C15 C14 115.5(5) . . ?
C16 C15 H15A 108.4 . . ?
C14 C15 H15A 108.4 . . ?
C16 C15 H15B 108.4 . . ?
C14 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C17 C16 C15 115.5(5) . . ?
C17 C16 H16A 108.4 . . ?
C15 C16 H16A 108.4 . . ?
C17 C16 H16B 108.4 . . ?
C15 C16 H16B 108.4 . . ?
H16A C16 H16B 107.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C13 C12 120.8(5) . . ?
C18 C13 C14 113.8(5) . . ?
C12 C13 C14 108.7(4) . . ?
C18 C13 H13A 103.8 . . ?
C12 C13 H13A 103.8 . . ?
C14 C13 H13A 103.8 . . ?
C13 C18 C19 116.8(5) . . ?
C13 C18 H18A 108.1 . . ?
C19 C18 H18A 108.1 . . ?
C13 C18 H18B 108.1 . . ?
C19 C18 H18B 108.1 . . ?
H18A C18 H18B 107.3 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18' C13' C12 127.7(6) . . ?
C18' C13' C14 123.2(7) . . ?
C12 C13' C14 108.7(4) . . ?
C18' C13' H13B 92.2 . . ?
C12 C13' H13B 92.2 . . ?
C14 C13' H13B 92.2 . . ?
C13' C18' C19' 121.1(9) . . ?
C13' C18' H18C 107.1 . . ?
C19' C18' H18C 107.1 . . ?
C13' C18' H18D 107.1 . . ?
C19' C18' H18D 107.1 . . ?
H18C C18' H18D 106.8 . . ?
C18' C19' H19D 109.5 . . ?
C18' C19' H19E 109.5 . . ?
H19D C19' H19E 109.5 . . ?
C18' C19' H19F 109.5 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C5 N1 C6 110.1(3) . . ?
C5 N1 C12 122.5(3) . . ?
C6 N1 C12 127.2(3) . . ?
O2 S1 O1 118.87(16) . . ?
O2 S1 C1 110.06(15) . . ?
O1 S1 C1 111.28(15) . . ?
O2 S1 C3 108.56(15) . 5_665 ?
O1 S1 C3 112.39(15) . 5_665 ?
C1 S1 C3 92.55(15) . 5_665 ?

_refine_diff_density_max         0.425
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.082



####################################################################### 
# 
# 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_4FIDOTT
_database_code_depnum_ccdc_archive 'CCDC 1964893'
loop_
_audit_author_name
_audit_author_address
FFIDOTT
; The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2019-11-11 deposited with the CCDC.	2020-01-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H40 F4 N2 O6 S2'
_chemical_formula_weight         760.84

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9206(6)
_cell_length_b                   11.9585(7)
_cell_length_c                   15.9638(10)
_cell_angle_alpha                96.885(4)
_cell_angle_beta                 103.220(4)
_cell_angle_gamma                92.562(3)
_cell_volume                     1825.29(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    3925
_cell_measurement_theta_min      3.25
_cell_measurement_theta_max      50.62

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             796
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.253
_shelx_estimated_absorpt_T_min   0.815
_shelx_estimated_absorpt_T_max   0.874
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21142
_diffrn_reflns_av_unetI/netI     0.0893
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.823
_diffrn_reflns_theta_max         52.990
_diffrn_reflns_theta_full        52.990
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6429
_reflns_number_gt                3292
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+5.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6429
_refine_ls_number_parameters     467
_refine_ls_number_restraints     225
_refine_ls_R_factor_all          0.1526
_refine_ls_R_factor_gt           0.0805
_refine_ls_wR_factor_ref         0.1859
_refine_ls_wR_factor_gt          0.1595
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5336(5) 1.0060(4) 0.4659(3) 0.0500(13) Uani 1 1 d . U . . .
C2 C 0.6079(6) 0.9207(4) 0.4416(4) 0.0544(14) Uani 1 1 d . U . . .
H2 H 0.656413 0.921820 0.396788 0.065 Uiso 1 1 calc R U . . .
C3 C 0.6047(5) 0.8277(4) 0.4917(4) 0.0503(13) Uani 1 1 d . U . . .
C4 C 0.6668(6) 0.7306(4) 0.4828(4) 0.0533(13) Uani 1 1 d . U . . .
C5 C 0.7562(6) 0.7079(5) 0.4183(4) 0.0570(14) Uani 1 1 d . U . . .
C6 C 0.7479(6) 0.5541(4) 0.4888(4) 0.0554(14) Uani 1 1 d . U . . .
C7 C 0.6678(6) 0.6302(4) 0.5264(4) 0.0539(13) Uani 1 1 d . U . . .
C8 C 0.6064(6) 0.6013(4) 0.5913(4) 0.0600(15) Uani 1 1 d . U . . .
H8 H 0.552574 0.651938 0.617833 0.072 Uiso 1 1 calc R U . . .
C9 C 0.6274(6) 0.4952(5) 0.6155(4) 0.0631(15) Uani 1 1 d . U . . .
C10 C 0.7060(6) 0.4193(5) 0.5816(4) 0.0635(15) Uani 1 1 d . U . . .
H10 H 0.719278 0.348053 0.601686 0.076 Uiso 1 1 calc R U . . .
C11 C 0.7647(6) 0.4504(4) 0.5175(4) 0.0605(15) Uani 1 1 d . U . . .
C12 C 0.8916(6) 0.5531(5) 0.3723(4) 0.0722(17) Uani 1 1 d . U . . .
H12A H 0.941724 0.493521 0.401727 0.087 Uiso 1 1 calc R U . . .
H12B H 0.961547 0.613431 0.369600 0.087 Uiso 1 1 calc R U . . .
C13 C 0.8170(10) 0.5025(8) 0.2793(6) 0.122 Uani 1 1 d . U . . .
H13 H 0.758680 0.562549 0.255088 0.146 Uiso 1 1 calc R U . . .
C14 C 0.9405(12) 0.4904(9) 0.2236(7) 0.154(3) Uani 1 1 d . U . . .
H14A H 0.899684 0.475089 0.160275 0.185 Uiso 1 1 calc R U . . .
H14B H 1.004299 0.559613 0.236139 0.185 Uiso 1 1 calc R U . . .
C15 C 1.0087(14) 0.3986(10) 0.2541(8) 0.205(5) Uani 1 1 d . U . . .
H15A H 1.057737 0.419368 0.315104 0.308 Uiso 1 1 calc R U . . .
H15B H 1.075584 0.377047 0.219544 0.308 Uiso 1 1 calc R U . . .
H15C H 0.940620 0.334715 0.249243 0.308 Uiso 1 1 calc R U . . .
C16 C 0.7262(11) 0.4100(9) 0.2733(6) 0.143(3) Uani 1 1 d . U . . .
H16A H 0.664027 0.427228 0.312874 0.172 Uiso 1 1 calc R U . . .
H16B H 0.779319 0.345687 0.292241 0.172 Uiso 1 1 calc R U . . .
C17 C 0.6354(11) 0.3750(9) 0.1776(7) 0.150(3) Uani 1 1 d . U . . .
H17A H 0.585480 0.439655 0.156187 0.180 Uiso 1 1 calc R U . . .
H17B H 0.694992 0.350061 0.137987 0.180 Uiso 1 1 calc R U . . .
C18 C 0.5377(14) 0.2833(11) 0.1816(8) 0.178(4) Uani 1 1 d D U . . .
H18A H 0.448515 0.290509 0.140121 0.214 Uiso 1 1 calc R U . . .
H18B H 0.520248 0.290703 0.240543 0.214 Uiso 1 1 calc R U . . .
C19 C 0.5837(16) 0.1709(11) 0.1618(10) 0.238(6) Uani 1 1 d D U . . .
H19A H 0.624874 0.169162 0.111417 0.358 Uiso 1 1 calc R U . . .
H19B H 0.503978 0.114925 0.148641 0.358 Uiso 1 1 calc R U . . .
H19C H 0.652980 0.153270 0.211917 0.358 Uiso 1 1 calc R U . . .
C20 C 0.0451(6) 0.9555(4) 0.5073(4) 0.0519(13) Uani 1 1 d . U . . .
C21 C 0.1055(6) 0.9155(4) 0.4434(4) 0.0555(14) Uani 1 1 d . U . . .
H21 H 0.164926 0.855264 0.447248 0.067 Uiso 1 1 calc R U . . .
C22 C 0.0697(6) 0.9746(4) 0.3682(4) 0.0529(13) Uani 1 1 d . U . . .
C23 C 0.1214(6) 0.9626(4) 0.2975(4) 0.0582(14) Uani 1 1 d . U . . .
C24 C 0.2388(6) 0.8883(5) 0.2907(4) 0.0603(15) Uani 1 1 d . U . . .
C25 C 0.1961(7) 0.9837(5) 0.1741(4) 0.0721(17) Uani 1 1 d . U . . .
C26 C 0.2005(9) 1.0252(6) 0.0992(5) 0.0891(19) Uani 1 1 d . U . . .
C27 C 0.1074(9) 1.1005(6) 0.0668(5) 0.103(2) Uani 1 1 d . U . . .
H27 H 0.111816 1.130992 0.015106 0.123 Uiso 1 1 calc R U . . .
C28 C 0.0090(9) 1.1301(6) 0.1106(5) 0.098(2) Uani 1 1 d . U . . .
C29 C -0.0013(8) 1.0909(5) 0.1873(4) 0.0831(18) Uani 1 1 d . U . . .
H29 H -0.071573 1.112787 0.216229 0.100 Uiso 1 1 calc R U . . .
C30 C 0.0967(7) 1.0180(5) 0.2195(4) 0.0673(15) Uani 1 1 d . U . . .
C31 C 0.4094(8) 0.8660(6) 0.1988(5) 0.095(2) Uani 1 1 d . U . . .
H31A H 0.462067 0.930247 0.184217 0.114 Uiso 1 1 calc R U . . .
H31B H 0.465597 0.843095 0.252802 0.114 Uiso 1 1 calc R U . . .
C32 C 0.3948(10) 0.7709(8) 0.1285(7) 0.142(3) Uani 1 1 d D U . . .
H32 H 0.356850 0.799732 0.072144 0.170 Uiso 1 1 calc R U . . .
C33 C 0.5329(11) 0.7252(10) 0.1248(9) 0.196(4) Uani 1 1 d D U . . .
H33A H 0.567300 0.690971 0.178469 0.236 Uiso 1 1 calc R U . . .
H33B H 0.517346 0.663927 0.075371 0.236 Uiso 1 1 calc R U . . .
C34 C 0.6424(13) 0.8064(11) 0.1158(10) 0.242(5) Uani 1 1 d D U . . .
H34A H 0.680853 0.855189 0.171650 0.290 Uiso 1 1 calc R U . . .
H34B H 0.604785 0.854883 0.071210 0.290 Uiso 1 1 calc R U . . .
C35 C 0.7579(13) 0.7356(14) 0.0881(10) 0.277(6) Uani 1 1 d D U . . .
H35A H 0.730544 0.653916 0.082768 0.332 Uiso 1 1 calc R U . . .
H35B H 0.770045 0.752941 0.031107 0.332 Uiso 1 1 calc R U . . .
C36 C 0.8895(14) 0.7643(17) 0.1547(12) 0.331(9) Uani 1 1 d D U . . .
H36A H 0.886203 0.838438 0.187497 0.496 Uiso 1 1 calc R U . . .
H36B H 0.967196 0.766269 0.126378 0.496 Uiso 1 1 calc R U . . .
H36C H 0.902240 0.707085 0.194453 0.496 Uiso 1 1 calc R U . . .
C37 C 0.3037(11) 0.6737(8) 0.1338(7) 0.155(3) Uani 1 1 d D U . . .
H37A H 0.215545 0.703713 0.142112 0.186 Uiso 1 1 calc R U . . .
H37B H 0.346461 0.643323 0.187886 0.186 Uiso 1 1 calc R U . . .
C38 C 0.2639(13) 0.5717(8) 0.0616(6) 0.182(5) Uani 1 1 d D U . . .
H38A H 0.196729 0.593098 0.011902 0.272 Uiso 1 1 calc R U . . .
H38B H 0.222402 0.508973 0.083819 0.272 Uiso 1 1 calc R U . . .
H38C H 0.347186 0.548173 0.043193 0.272 Uiso 1 1 calc R U . . .
F1 F 0.5655(4) 0.4643(3) 0.6783(3) 0.0834(11) Uani 1 1 d . . . . .
F2 F 0.8433(3) 0.3756(3) 0.4826(2) 0.0736(10) Uani 1 1 d . . . . .
F3 F 0.2948(6) 0.9951(4) 0.0527(3) 0.1236(17) Uani 1 1 d . . . . .
F4 F -0.0867(6) 1.2015(4) 0.0774(3) 0.137(2) Uani 1 1 d . . . . .
N1 N 0.7983(5) 0.6004(4) 0.4246(3) 0.0583(12) Uani 1 1 d . . . . .
N2 N 0.2791(6) 0.9061(4) 0.2166(3) 0.0678(14) Uani 1 1 d . . . . .
O1 O 0.4034(4) 1.1190(3) 0.3433(2) 0.0641(11) Uani 1 1 d . . . . .
O2 O 0.6183(4) 1.2094(3) 0.4443(3) 0.0609(10) Uani 1 1 d . . . . .
O3 O 0.7899(4) 0.7715(3) 0.3720(3) 0.0729(12) Uani 1 1 d . . . . .
O4 O 0.1841(4) 0.9495(3) 0.6681(3) 0.0687(11) Uani 1 1 d . . . . .
O5 O -0.0164(4) 0.8103(3) 0.6064(3) 0.0689(11) Uani 1 1 d . . . . .
O6 O 0.2943(4) 0.8274(3) 0.3421(3) 0.0691(12) Uani 1 1 d . . . . .
S1 S 0.49458(16) 1.13636(11) 0.42878(10) 0.0541(4) Uani 1 1 d . . . . .
S2 S 0.04894(16) 0.92078(12) 0.61221(10) 0.0579(4) 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
C1 C2 1.354(7) . ?
C1 C1 1.418(10) 2_676 ?
C1 S1 1.762(5) . ?
C2 C3 1.450(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.346(7) . ?
C3 S1 1.801(6) 2_676 ?
C4 C7 1.458(7) . ?
C4 C5 1.514(8) . ?
C5 O3 1.209(6) . ?
C5 N1 1.378(6) . ?
C6 C11 1.377(7) . ?
C6 C7 1.405(7) . ?
C6 N1 1.397(7) . ?
C7 C8 1.385(8) . ?
C8 C9 1.380(7) . ?
C8 H8 0.9500 . ?
C9 F1 1.367(6) . ?
C9 C10 1.365(8) . ?
C10 C11 1.367(8) . ?
C10 H10 0.9500 . ?
C11 F2 1.364(6) . ?
C12 N1 1.470(7) . ?
C12 C13 1.536(10) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C16 1.375(11) . ?
C13 C14 1.673(13) . ?
C13 H13 1.0000 . ?
C14 C15 1.395(12) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.583(12) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.448(13) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.460(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.347(7) . ?
C20 C20 1.427(10) 2_576 ?
C20 S2 1.766(5) . ?
C21 C22 1.449(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.337(7) . ?
C22 S2 1.804(5) 2_576 ?
C23 C30 1.458(8) . ?
C23 C24 1.512(8) . ?
C24 O6 1.217(6) . ?
C24 N2 1.367(7) . ?
C25 C26 1.357(9) . ?
C25 N2 1.402(7) . ?
C25 C30 1.398(8) . ?
C26 F3 1.356(7) . ?
C26 C27 1.378(9) . ?
C27 C28 1.360(10) . ?
C27 H27 0.9500 . ?
C28 F4 1.365(7) . ?
C28 C29 1.386(9) . ?
C29 C30 1.388(8) . ?
C29 H29 0.9500 . ?
C31 C32 1.476(11) . ?
C31 N2 1.474(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C37 1.463(8) . ?
C32 C33 1.508(8) . ?
C32 H32 1.0000 . ?
C33 C34 1.467(9) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.566(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.480(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.545(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
O1 S1 1.440(4) . ?
O2 S1 1.430(4) . ?
O4 S2 1.432(4) . ?
O5 S2 1.429(4) . ?

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
C2 C1 C1 118.3(6) . 2_676 ?
C2 C1 S1 133.7(4) . . ?
C1 C1 S1 108.0(5) 2_676 . ?
C1 C2 C3 112.2(5) . . ?
C1 C2 H2 123.9 . . ?
C3 C2 H2 123.9 . . ?
C4 C3 C2 126.7(5) . . ?
C4 C3 S1 124.6(4) . 2_676 ?
C2 C3 S1 108.7(4) . 2_676 ?
C3 C4 C7 132.0(5) . . ?
C3 C4 C5 122.3(5) . . ?
C7 C4 C5 105.7(4) . . ?
O3 C5 N1 125.5(5) . . ?
O3 C5 C4 127.9(5) . . ?
N1 C5 C4 106.6(5) . . ?
C11 C6 C7 119.0(6) . . ?
C11 C6 N1 130.3(5) . . ?
C7 C6 N1 110.7(5) . . ?
C8 C7 C6 120.5(5) . . ?
C8 C7 C4 132.8(5) . . ?
C6 C7 C4 106.7(5) . . ?
C9 C8 C7 116.7(5) . . ?
C9 C8 H8 121.6 . . ?
C7 C8 H8 121.6 . . ?
F1 C9 C10 117.7(5) . . ?
F1 C9 C8 117.6(5) . . ?
C10 C9 C8 124.7(6) . . ?
C9 C10 C11 117.1(5) . . ?
C9 C10 H10 121.5 . . ?
C11 C10 H10 121.5 . . ?
F2 C11 C6 120.0(6) . . ?
F2 C11 C10 118.0(5) . . ?
C6 C11 C10 122.0(5) . . ?
N1 C12 C13 113.8(6) . . ?
N1 C12 H12A 108.8 . . ?
C13 C12 H12A 108.8 . . ?
N1 C12 H12B 108.8 . . ?
C13 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C16 C13 C12 115.0(9) . . ?
C16 C13 C14 118.0(8) . . ?
C12 C13 C14 105.9(7) . . ?
C16 C13 H13 105.7 . . ?
C12 C13 H13 105.7 . . ?
C14 C13 H13 105.7 . . ?
C15 C14 C13 102.6(10) . . ?
C15 C14 H14A 111.2 . . ?
C13 C14 H14A 111.2 . . ?
C15 C14 H14B 111.2 . . ?
C13 C14 H14B 111.2 . . ?
H14A C14 H14B 109.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 C17 112.1(10) . . ?
C13 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C13 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C16 106.5(10) . . ?
C18 C17 H17A 110.4 . . ?
C16 C17 H17A 110.4 . . ?
C18 C17 H17B 110.4 . . ?
C16 C17 H17B 110.4 . . ?
H17A C17 H17B 108.6 . . ?
C17 C18 C19 114.2(12) . . ?
C17 C18 H18A 108.7 . . ?
C19 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C19 C18 H18B 108.7 . . ?
H18A C18 H18B 107.6 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C20 118.4(6) . 2_576 ?
C21 C20 S2 133.9(4) . . ?
C20 C20 S2 107.6(5) 2_576 . ?
C20 C21 C22 112.5(5) . . ?
C20 C21 H21 123.8 . . ?
C22 C21 H21 123.8 . . ?
C23 C22 C21 127.4(5) . . ?
C23 C22 S2 123.7(4) . 2_576 ?
C21 C22 S2 108.7(4) . 2_576 ?
C22 C23 C30 132.6(5) . . ?
C22 C23 C24 121.9(5) . . ?
C30 C23 C24 105.2(5) . . ?
O6 C24 N2 124.8(6) . . ?
O6 C24 C23 127.9(6) . . ?
N2 C24 C23 107.2(5) . . ?
C26 C25 N2 129.4(6) . . ?
C26 C25 C30 119.9(6) . . ?
N2 C25 C30 110.7(6) . . ?
F3 C26 C25 122.4(7) . . ?
F3 C26 C27 116.9(7) . . ?
C25 C26 C27 120.7(7) . . ?
C28 C27 C26 118.4(7) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C27 C28 F4 118.8(7) . . ?
C27 C28 C29 123.8(7) . . ?
F4 C28 C29 117.4(7) . . ?
C30 C29 C28 116.3(7) . . ?
C30 C29 H29 121.9 . . ?
C28 C29 H29 121.9 . . ?
C29 C30 C25 120.8(6) . . ?
C29 C30 C23 132.3(6) . . ?
C25 C30 C23 106.9(5) . . ?
C32 C31 N2 116.2(7) . . ?
C32 C31 H31A 108.2 . . ?
N2 C31 H31A 108.2 . . ?
C32 C31 H31B 108.2 . . ?
N2 C31 H31B 108.2 . . ?
H31A C31 H31B 107.4 . . ?
C37 C32 C31 115.5(8) . . ?
C37 C32 C33 105.8(9) . . ?
C31 C32 C33 111.7(9) . . ?
C37 C32 H32 107.9 . . ?
C31 C32 H32 107.9 . . ?
C33 C32 H32 107.9 . . ?
C34 C33 C32 116.6(10) . . ?
C34 C33 H33A 108.2 . . ?
C32 C33 H33A 108.2 . . ?
C34 C33 H33B 108.2 . . ?
C32 C33 H33B 108.2 . . ?
H33A C33 H33B 107.3 . . ?
C33 C34 C35 106.7(8) . . ?
C33 C34 H34A 110.4 . . ?
C35 C34 H34A 110.4 . . ?
C33 C34 H34B 110.4 . . ?
C35 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
C36 C35 C34 108.8(9) . . ?
C36 C35 H35A 109.9 . . ?
C34 C35 H35A 109.9 . . ?
C36 C35 H35B 109.9 . . ?
C34 C35 H35B 109.9 . . ?
H35A C35 H35B 108.3 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C32 C37 C38 123.0(10) . . ?
C32 C37 H37A 106.6 . . ?
C38 C37 H37A 106.6 . . ?
C32 C37 H37B 106.6 . . ?
C38 C37 H37B 106.6 . . ?
H37A C37 H37B 106.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C5 N1 C6 110.2(5) . . ?
C5 N1 C12 120.6(5) . . ?
C6 N1 C12 129.0(5) . . ?
C24 N2 C25 109.8(5) . . ?
C24 N2 C31 121.8(5) . . ?
C25 N2 C31 127.2(5) . . ?
O2 S1 O1 119.0(2) . . ?
O2 S1 C1 110.3(2) . . ?
O1 S1 C1 110.6(2) . . ?
O2 S1 C3 111.7(2) . 2_676 ?
O1 S1 C3 109.5(3) . 2_676 ?
C1 S1 C3 92.7(2) . 2_676 ?
O5 S2 O4 119.6(2) . . ?
O5 S2 C20 110.1(3) . . ?
O4 S2 C20 110.4(3) . . ?
O5 S2 C22 109.6(3) . 2_576 ?
O4 S2 C22 111.1(3) . 2_576 ?
C20 S2 C22 92.7(2) . 2_576 ?

_refine_diff_density_max         0.700
_refine_diff_density_min         -0.532
_refine_diff_density_rms         0.071



