# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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 
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data_0914lhj1_0m
_database_code_depnum_ccdc_archive 'CCDC 2122021'
loop_
_audit_author_name
_audit_author_address
shuijie
;SCUT
China
;
_audit_update_record             
;
2021-11-15 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;
_audit_creation_date             2020-09-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H20 O5'
_chemical_formula_sum            'C15 H20 O5'
_chemical_formula_weight         280.31
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   10.7822(9)
_cell_length_b                   10.9047(9)
_cell_length_c                   12.0558(10)
_cell_angle_alpha                88.037(2)
_cell_angle_beta                 83.186(3)
_cell_angle_gamma                89.353(3)
_cell_volume                     1406.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1974
_cell_measurement_temperature    170
_cell_measurement_theta_max      24.867
_cell_measurement_theta_min      2.398
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.992
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0962 before and 0.0649 after correction. The Ratio of minimum to maximum transmission is 0.8884. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_av_unetI/netI     0.1324
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            16097
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.420
_diffrn_reflns_theta_min         2.398
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2546
_reflns_number_total             5707
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.194
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5707
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1937
_refine_ls_R_factor_gt           0.0701
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0412P)²+0.1113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1592
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 C25-C28 \\sim C26-C28 \\sim C24-C23 \\sim C27-C23 \\sim C24-C25 \\sim C26-C27
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C25) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C24)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Others
 Fixed Sof: H23C(0.6) H23D(0.6) H23A(0.4) H23B(0.4) H28C(0.6) H28D(0.6)
 H28A(0.4) H28B(0.4) C27(0.6) H27A(0.6) H27B(0.6) C26(0.6) H26A(0.6) H26B(0.6)
 C25(0.4) H25A(0.4) H25B(0.4) C24(0.4) H24A(0.4) H24B(0.4)
5.a Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C3(H3A,H3B), C31(H31A,H31B), C30(H30A,H30B), C14(H14A,H14B),
 C29(H29A,H29B), C4(H4A,H4B), C13(H13A,H13B), C15(H15A,H15B), C2(H2A,H2B),
 C12(H12A,H12B), C1(H1A,H1B), C23(H23C,H23D), C23(H23A,H23B), C28(H28C,H28D),
 C28(H28A,H28B), C27(H27A,H27B), C26(H26A,H26B), C25(H25A,H25B), C24(H24A,H24B)
5.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C19(H19), C9(H9), C10(H10), C8(H8), C18(H18)
5.c Idealised tetrahedral OH refined as rotating group:
 O7(H7), O5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
O9 O 0.28518(19) 0.53654(19) 0.11361(17) 0.0376(6) Uani 1 1 d . . . . .
O2 O 0.7577(2) 0.8889(2) 0.45280(18) 0.0453(6) Uani 1 1 d . . . . .
O1 O 0.8986(2) 0.8106(2) 0.77563(17) 0.0422(6) Uani 1 1 d . . . . .
O3 O 0.9616(2) 0.7740(2) 0.41213(18) 0.0474(7) Uani 1 1 d . . . . .
O7 O 0.4588(2) 0.7451(2) 0.4018(2) 0.0552(7) Uani 1 1 d . . . . .
H7 H 0.477113 0.796440 0.348981 0.083 Uiso 1 1 calc GR . . . .
O6 O 0.4626(2) 0.8405(2) 0.2060(2) 0.0583(7) Uani 1 1 d . . . . .
O4 O 0.6595(2) 0.9649(2) 0.3132(2) 0.0578(7) Uani 1 1 d . . . . .
O10 O 0.2778(3) 0.5955(2) -0.25733(19) 0.0585(7) Uani 1 1 d . . . . .
O8 O 0.4008(2) 0.7356(2) 0.07050(19) 0.0602(8) Uani 1 1 d . . . . .
O5 O 0.7488(2) 0.9355(3) 0.1114(2) 0.0641(8) Uani 1 1 d . . . . .
H5 H 0.698043 0.958549 0.165130 0.096 Uiso 1 1 calc GR . . . .
C21 C 0.3751(3) 0.6441(3) 0.2523(3) 0.0344(8) Uani 1 1 d . . . . .
C22 C 0.4153(3) 0.7470(3) 0.1751(3) 0.0392(9) Uani 1 1 d . . . . .
C5 C 0.7494(3) 0.9077(3) 0.3456(3) 0.0420(9) Uani 1 1 d . . . . .
C20 C 0.3091(3) 0.5407(3) 0.2214(3) 0.0364(8) Uani 1 1 d . . . . .
C6 C 0.8507(3) 0.8584(3) 0.2679(3) 0.0389(9) Uani 1 1 d . . . . .
C32 C 0.1963(3) 0.4479(3) 0.0860(3) 0.0425(9) Uani 1 1 d . . . . .
H32A H 0.115512 0.458131 0.133229 0.051 Uiso 1 1 calc R . . . .
H32B H 0.227695 0.363529 0.098612 0.051 Uiso 1 1 calc R . . . .
C3 C 0.6893(3) 0.9102(3) 0.6451(3) 0.0452(9) Uani 1 1 d . . . . .
H3A H 0.705895 0.821036 0.652835 0.054 Uiso 1 1 calc R . . . .
H3B H 0.616444 0.930129 0.699603 0.054 Uiso 1 1 calc R . . . .
C17 C 0.3582(3) 0.5576(4) 0.4419(3) 0.0493(10) Uani 1 1 d . . . . .
H17 H 0.375507 0.562103 0.517103 0.059 Uiso 1 1 calc R . . . .
C31 C 0.1797(3) 0.4700(3) -0.0358(3) 0.0397(9) Uani 1 1 d . . . . .
H31A H 0.166635 0.558920 -0.049666 0.048 Uiso 1 1 calc R . . . .
H31B H 0.103372 0.427299 -0.051409 0.048 Uiso 1 1 calc R . . . .
C16 C 0.3974(3) 0.6499(3) 0.3646(3) 0.0437(9) Uani 1 1 d . . . . .
C30 C 0.2886(3) 0.4270(3) -0.1165(3) 0.0412(9) Uani 1 1 d . . . . .
H30A H 0.294467 0.336418 -0.110473 0.049 Uiso 1 1 calc R . . . .
H30B H 0.366809 0.460771 -0.094872 0.049 Uiso 1 1 calc R . . . .
C19 C 0.2687(3) 0.4493(3) 0.2996(3) 0.0433(9) Uani 1 1 d . . . . .
H19 H 0.224302 0.380571 0.278893 0.052 Uiso 1 1 calc R . . . .
C14 C 1.0793(3) 0.8032(3) 0.6289(3) 0.0468(10) Uani 1 1 d . . . . .
H14A H 1.171573 0.807726 0.619456 0.056 Uiso 1 1 calc R . . . .
H14B H 1.046873 0.876888 0.591227 0.056 Uiso 1 1 calc R . . . .
C11 C 0.9567(3) 0.7924(3) 0.3000(3) 0.0414(9) Uani 1 1 d . . . . .
C29 C 0.2770(3) 0.4656(3) -0.2370(3) 0.0483(10) Uani 1 1 d . . . . .
H29A H 0.346971 0.428709 -0.285751 0.058 Uiso 1 1 calc R . . . .
H29B H 0.198296 0.432498 -0.258124 0.058 Uiso 1 1 calc R . . . .
C7 C 0.8468(3) 0.8775(3) 0.1513(3) 0.0456(9) Uani 1 1 d . . . . .
C4 C 0.6566(3) 0.9386(3) 0.5296(3) 0.0487(10) Uani 1 1 d . . . . .
H4A H 0.576361 0.900062 0.518986 0.058 Uiso 1 1 calc R . . . .
H4B H 0.648895 1.028364 0.516606 0.058 Uiso 1 1 calc R . . . .
C13 C 1.0399(3) 0.6897(3) 0.5735(3) 0.0459(9) Uani 1 1 d . . . . .
H13A H 1.087678 0.618509 0.599673 0.055 Uiso 1 1 calc R . . . .
H13B H 0.950406 0.674748 0.598544 0.055 Uiso 1 1 calc R . . . .
C15 C 1.0322(3) 0.8040(3) 0.7523(3) 0.0481(10) Uani 1 1 d . . . . .
H15A H 1.062111 0.728603 0.789066 0.058 Uiso 1 1 calc R . . . .
H15B H 1.068654 0.875063 0.785427 0.058 Uiso 1 1 calc R . . . .
C9 C 1.0411(3) 0.7750(3) 0.1078(3) 0.0488(10) Uani 1 1 d . . . . .
H9 H 1.106105 0.748171 0.053691 0.059 Uiso 1 1 calc R . . . .
C10 C 1.0494(3) 0.7503(3) 0.2212(3) 0.0480(10) Uani 1 1 d . . . . .
H10 H 1.118364 0.704998 0.243971 0.058 Uiso 1 1 calc R . . . .
C2 C 0.8014(3) 0.9790(3) 0.6738(3) 0.0473(10) Uani 1 1 d . . . . .
H2A H 0.779374 1.067042 0.680286 0.057 Uiso 1 1 calc R . . . .
H2B H 0.870086 0.971649 0.612141 0.057 Uiso 1 1 calc R . . . .
C8 C 0.9414(4) 0.8369(3) 0.0737(3) 0.0520(10) Uani 1 1 d . . . . .
H8 H 0.936799 0.852149 -0.003812 0.062 Uiso 1 1 calc R . . . .
C12 C 1.0586(3) 0.6961(3) 0.4474(3) 0.0517(10) Uani 1 1 d . . . . .
H12A H 1.141666 0.730555 0.420124 0.062 Uiso 1 1 calc R . . . .
H12B H 1.053282 0.613187 0.417517 0.062 Uiso 1 1 calc R . . . .
C1 C 0.8470(3) 0.9323(3) 0.7819(3) 0.0501(10) Uani 1 1 d . . . . .
H1A H 0.911386 0.988818 0.801959 0.060 Uiso 1 1 calc R . . . .
H1B H 0.776325 0.933210 0.842352 0.060 Uiso 1 1 calc R . . . .
C18 C 0.2949(3) 0.4602(4) 0.4098(3) 0.0522(10) Uani 1 1 d . . . . .
H18 H 0.267552 0.397834 0.463818 0.063 Uiso 1 1 calc R . . . .
C23 C 0.4394(4) 0.8389(3) -0.0065(3) 0.0683(13) Uani 1 1 d D . . . .
H23C H 0.531408 0.847215 -0.016896 0.082 Uiso 0.6 1 calc R . P A 2
H23D H 0.401361 0.916744 0.021238 0.082 Uiso 0.6 1 calc R . P A 2
H23A H 0.512054 0.880815 0.017755 0.082 Uiso 0.4 1 calc R . P B 1
H23B H 0.370201 0.899017 -0.008799 0.082 Uiso 0.4 1 calc R . P B 1
C28 C 0.3967(5) 0.6494(4) -0.2618(3) 0.0747(14) Uani 1 1 d D . . . .
H28C H 0.394050 0.723313 -0.311492 0.090 Uiso 0.6 1 calc R . P C 2
H28D H 0.455599 0.591468 -0.302288 0.090 Uiso 0.6 1 calc R . P C 2
H28A H 0.418386 0.702750 -0.329223 0.090 Uiso 0.4 1 calc R . P D 1
H28B H 0.464310 0.589115 -0.252533 0.090 Uiso 0.4 1 calc R . P D 1
C27 C 0.3891(7) 0.8035(5) -0.1190(5) 0.0442(17) Uani 0.6 1 d D U P E 2
H27A H 0.298544 0.786252 -0.105270 0.053 Uiso 0.6 1 calc R . P E 2
H27B H 0.402292 0.872144 -0.174831 0.053 Uiso 0.6 1 calc R . P E 2
C26 C 0.4604(5) 0.6894(5) -0.1625(5) 0.0446(16) Uani 0.6 1 d D U P E 2
H26A H 0.549207 0.709007 -0.186296 0.054 Uiso 0.6 1 calc R . P E 2
H26B H 0.456191 0.623477 -0.103642 0.054 Uiso 0.6 1 calc R . P E 2
C25 C 0.3536(8) 0.7263(8) -0.1488(6) 0.039(2) Uani 0.4 1 d D U P E 1
H25A H 0.290531 0.789758 -0.163049 0.047 Uiso 0.4 1 calc R . P E 1
H25B H 0.317993 0.670663 -0.086734 0.047 Uiso 0.4 1 calc R . P E 1
C24 C 0.4739(9) 0.7852(10) -0.1210(7) 0.053(3) Uani 0.4 1 d D U P E 1
H24A H 0.541313 0.723039 -0.118630 0.064 Uiso 0.4 1 calc R . P E 1
H24B H 0.502199 0.850331 -0.177214 0.064 Uiso 0.4 1 calc R . P E 1


_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
O9 C20 1.357(3) . ?
O9 C32 1.443(4) . ?
O2 C5 1.315(4) . ?
O2 C4 1.456(4) . ?
O1 C15 1.436(4) . ?
O1 C1 1.434(4) . ?
O3 C11 1.367(4) . ?
O3 C12 1.435(4) . ?
O7 H7 0.8400 . ?
O7 C16 1.355(4) . ?
O6 C22 1.234(4) . ?
O4 C5 1.242(4) . ?
O10 C29 1.429(4) . ?
O10 C28 1.410(5) . ?
O8 C22 1.298(4) . ?
O8 C23 1.466(4) . ?
O5 H5 0.8400 . ?
O5 C7 1.354(4) . ?
C21 C22 1.468(4) . ?
C21 C20 1.424(4) . ?
C21 C16 1.407(4) . ?
C5 C6 1.462(5) . ?
C20 C19 1.385(4) . ?
C6 C11 1.428(4) . ?
C6 C7 1.420(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.511(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.498(4) . ?
C3 C2 1.510(4) . ?
C17 H17 0.9500 . ?
C17 C16 1.383(4) . ?
C17 C18 1.360(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.514(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C29 1.518(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.400(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.514(5) . ?
C14 C15 1.513(4) . ?
C11 C10 1.380(4) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C7 C8 1.380(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.509(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C10 1.398(4) . ?
C9 C8 1.360(5) . ?
C10 H10 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.517(4) . ?
C8 H8 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C18 H18 0.9500 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C27 1.580(7) . ?
C23 C24 1.521(9) . ?
C28 H28C 0.9900 . ?
C28 H28D 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C26 1.528(6) . ?
C28 C25 1.641(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C26 1.530(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.532(10) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?

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
C20 O9 C32 118.3(2) . . ?
C5 O2 C4 116.4(3) . . ?
C1 O1 C15 115.2(3) . . ?
C11 O3 C12 118.2(3) . . ?
C16 O7 H7 109.5 . . ?
C28 O10 C29 114.4(3) . . ?
C22 O8 C23 117.3(3) . . ?
C7 O5 H5 109.5 . . ?
C20 C21 C22 123.7(3) . . ?
C16 C21 C22 118.6(3) . . ?
C16 C21 C20 117.6(3) . . ?
O6 C22 O8 120.2(3) . . ?
O6 C22 C21 122.5(3) . . ?
O8 C22 C21 117.3(3) . . ?
O2 C5 C6 116.8(3) . . ?
O4 C5 O2 120.9(3) . . ?
O4 C5 C6 122.3(3) . . ?
O9 C20 C21 117.5(3) . . ?
O9 C20 C19 121.6(3) . . ?
C19 C20 C21 120.9(3) . . ?
C11 C6 C5 125.0(3) . . ?
C7 C6 C5 118.9(3) . . ?
C7 C6 C11 116.1(3) . . ?
O9 C32 H32A 110.3 . . ?
O9 C32 H32B 110.3 . . ?
O9 C32 C31 107.3(2) . . ?
H32A C32 H32B 108.5 . . ?
C31 C32 H32A 110.3 . . ?
C31 C32 H32B 110.3 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 H3A 108.7 . . ?
C4 C3 H3B 108.7 . . ?
C4 C3 C2 114.0(3) . . ?
C2 C3 H3A 108.7 . . ?
C2 C3 H3B 108.7 . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.7(4) . . ?
C32 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C32 C31 C30 114.3(3) . . ?
H31A C31 H31B 107.6 . . ?
C30 C31 H31A 108.7 . . ?
C30 C31 H31B 108.7 . . ?
O7 C16 C21 121.7(3) . . ?
O7 C16 C17 117.1(3) . . ?
C17 C16 C21 121.2(3) . . ?
C31 C30 H30A 109.0 . . ?
C31 C30 H30B 109.0 . . ?
C31 C30 C29 113.0(3) . . ?
H30A C30 H30B 107.8 . . ?
C29 C30 H30A 109.0 . . ?
C29 C30 H30B 109.0 . . ?
C20 C19 H19 120.7 . . ?
C20 C19 C18 118.6(3) . . ?
C18 C19 H19 120.7 . . ?
H14A C14 H14B 107.8 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C15 C14 C13 112.6(3) . . ?
O3 C11 C6 116.6(3) . . ?
O3 C11 C10 122.0(3) . . ?
C10 C11 C6 121.4(3) . . ?
O10 C29 C30 113.8(3) . . ?
O10 C29 H29A 108.8 . . ?
O10 C29 H29B 108.8 . . ?
C30 C29 H29A 108.8 . . ?
C30 C29 H29B 108.8 . . ?
H29A C29 H29B 107.7 . . ?
O5 C7 C6 121.2(3) . . ?
O5 C7 C8 117.0(3) . . ?
C8 C7 C6 121.8(3) . . ?
O2 C4 C3 106.5(3) . . ?
O2 C4 H4A 110.4 . . ?
O2 C4 H4B 110.4 . . ?
C3 C4 H4A 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
C14 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C12 C13 C14 114.9(3) . . ?
C12 C13 H13A 108.5 . . ?
C12 C13 H13B 108.5 . . ?
O1 C15 C14 114.0(3) . . ?
O1 C15 H15A 108.8 . . ?
O1 C15 H15B 108.8 . . ?
C14 C15 H15A 108.8 . . ?
C14 C15 H15B 108.8 . . ?
H15A C15 H15B 107.7 . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(3) . . ?
C11 C10 C9 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C3 C2 H2A 109.0 . . ?
C3 C2 H2B 109.0 . . ?
C3 C2 C1 113.0(3) . . ?
H2A C2 H2B 107.8 . . ?
C1 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 119.9 . . ?
O3 C12 C13 106.9(3) . . ?
O3 C12 H12A 110.3 . . ?
O3 C12 H12B 110.3 . . ?
C13 C12 H12A 110.3 . . ?
C13 C12 H12B 110.3 . . ?
H12A C12 H12B 108.6 . . ?
O1 C1 C2 113.4(3) . . ?
O1 C1 H1A 108.9 . . ?
O1 C1 H1B 108.9 . . ?
C2 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
H1A C1 H1B 107.7 . . ?
C17 C18 C19 122.0(3) . . ?
C17 C18 H18 119.0 . . ?
C19 C18 H18 119.0 . . ?
O8 C23 H23C 111.1 . . ?
O8 C23 H23D 111.1 . . ?
O8 C23 H23A 110.4 . . ?
O8 C23 H23B 110.4 . . ?
O8 C23 C27 103.5(3) . . ?
O8 C23 C24 106.6(5) . . ?
H23C C23 H23D 109.0 . . ?
H23A C23 H23B 108.6 . . ?
C27 C23 H23C 111.1 . . ?
C27 C23 H23D 111.1 . . ?
C24 C23 H23A 110.4 . . ?
C24 C23 H23B 110.4 . . ?
O10 C28 H28C 105.7 . . ?
O10 C28 H28D 105.7 . . ?
O10 C28 H28A 113.3 . . ?
O10 C28 H28B 113.3 . . ?
O10 C28 C26 126.6(4) . . ?
O10 C28 C25 91.7(4) . . ?
H28C C28 H28D 106.1 . . ?
H28A C28 H28B 110.7 . . ?
C26 C28 H28C 105.7 . . ?
C26 C28 H28D 105.7 . . ?
C25 C28 H28A 113.3 . . ?
C25 C28 H28B 113.3 . . ?
C23 C27 H27A 110.1 . . ?
C23 C27 H27B 110.1 . . ?
H27A C27 H27B 108.4 . . ?
C26 C27 C23 108.2(5) . . ?
C26 C27 H27A 110.1 . . ?
C26 C27 H27B 110.1 . . ?
C28 C26 C27 105.9(5) . . ?
C28 C26 H26A 110.6 . . ?
C28 C26 H26B 110.6 . . ?
C27 C26 H26A 110.6 . . ?
C27 C26 H26B 110.6 . . ?
H26A C26 H26B 108.7 . . ?
C28 C25 H25A 110.8 . . ?
C28 C25 H25B 110.8 . . ?
H25A C25 H25B 108.9 . . ?
C24 C25 C28 104.6(6) . . ?
C24 C25 H25A 110.8 . . ?
C24 C25 H25B 110.8 . . ?
C23 C24 C25 104.8(7) . . ?
C23 C24 H24A 110.8 . . ?
C23 C24 H24B 110.8 . . ?
C25 C24 H24A 110.8 . . ?
C25 C24 H24B 110.8 . . ?
H24A C24 H24B 108.9 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_et_0m
_database_code_depnum_ccdc_archive 'CCDC 2339556'
loop_
_audit_author_name
_audit_author_address
'Chaorong Qi'
;South China University of Technology
China
;
_audit_update_record             
;
2024-03-12 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;
_audit_creation_date             2021-02-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H23 F3 O7 S'
_chemical_formula_sum            'C18 H23 F3 O7 S'
_chemical_formula_weight         440.42
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.8302(5)
_cell_length_b                   11.4492(6)
_cell_length_c                   20.2930(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2051.60(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2868
_cell_measurement_temperature    170
_cell_measurement_theta_max      24.642
_cell_measurement_theta_min      2.515
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.968
_exptl_absorpt_coefficient_mu    0.221
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1249 before and 0.0580 after correction. The Ratio of minimum to maximum transmission is 0.8712. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_av_unetI/netI     0.0763
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10948
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.383
_diffrn_reflns_theta_min         2.042
_diffrn_ambient_temperature      170.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.735
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.980
_reflns_number_gt                2990
_reflns_number_total             4158
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 875 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         4158
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0850
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0373P)²+0.1806P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0869
_refine_ls_wR_factor_ref         0.1054
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C9(H9A,H9B), C4(H4A,H4B), C2(H2A,H2B), C8(H8A,H8B), C3(H3A,
 H3B), C6(H6A,H6B), C7(H7A,H7B), C5(H5A,H5B)
2.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C14(H14)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.81907(12) 0.46163(9) 0.53154(5) 0.0347(3) Uani 1 1 d . . . . .
O5 O 0.6548(3) 0.6706(2) 0.59842(14) 0.0326(7) Uani 1 1 d . . . . .
O3 O 0.9282(3) 0.5449(2) 0.57102(12) 0.0296(7) Uani 1 1 d . . . . .
O6 O 0.7857(3) 0.7331(2) 0.77246(13) 0.0309(7) Uani 1 1 d . . . . .
O7 O 0.3983(3) 0.7612(2) 0.68585(14) 0.0383(7) Uani 1 1 d . . . . .
F3 F 1.0496(4) 0.3182(2) 0.53969(14) 0.0624(8) Uani 1 1 d . . . . .
O4 O 0.7869(4) 0.8260(2) 0.63380(14) 0.0405(8) Uani 1 1 d . . . . .
O2 O 0.7296(4) 0.3927(2) 0.57451(14) 0.0427(8) Uani 1 1 d . . . . .
O1 O 0.7584(4) 0.5258(3) 0.47821(14) 0.0475(8) Uani 1 1 d . . . . .
F1 F 0.8894(4) 0.2809(2) 0.46310(15) 0.0741(10) Uani 1 1 d . . . . .
F2 F 1.0446(4) 0.4231(3) 0.45259(15) 0.0747(10) Uani 1 1 d . . . . .
C15 C 0.8508(4) 0.6352(3) 0.67234(19) 0.0257(9) Uani 1 1 d . . . . .
C16 C 0.9290(4) 0.5455(3) 0.64174(17) 0.0254(9) Uani 1 1 d . . . . .
C1 C 0.7625(5) 0.7229(3) 0.63381(19) 0.0292(9) Uani 1 1 d . . . . .
C17 C 1.0169(5) 0.4671(3) 0.67559(19) 0.0309(9) Uani 1 1 d . . . . .
H17 H 1.069023 0.406400 0.653121 0.037 Uiso 1 1 calc R . . . .
C11 C 0.9517(5) 0.5666(3) 0.77702(19) 0.0292(9) Uani 1 1 d . . . . .
C10 C 0.8633(5) 0.6438(3) 0.7408(2) 0.0260(9) Uani 1 1 d . . . . .
C14 C 1.0276(5) 0.4785(3) 0.7430(2) 0.0300(10) Uani 1 1 d . . . . .
H14 H 1.088485 0.424868 0.766937 0.036 Uiso 1 1 calc R . . . .
C12 C 0.9736(5) 0.5777(3) 0.8506(2) 0.0372(11) Uani 1 1 d . . . . .
H12A H 0.957035 0.500649 0.871512 0.045 Uiso 1 1 calc R . . . .
H12B H 0.897170 0.632510 0.868499 0.045 Uiso 1 1 calc R . . . .
C9 C 0.6336(4) 0.7004(3) 0.7916(2) 0.0335(10) Uani 1 1 d . . . . .
H9A H 0.637351 0.639961 0.826444 0.040 Uiso 1 1 calc R . . . .
H9B H 0.578635 0.667861 0.753257 0.040 Uiso 1 1 calc R . . . .
C4 C 0.3251(5) 0.6339(4) 0.5981(2) 0.0421(11) Uani 1 1 d . . . . .
H4A H 0.234506 0.593462 0.580717 0.051 Uiso 1 1 calc R . . . .
H4B H 0.385504 0.575660 0.622845 0.051 Uiso 1 1 calc R . . . .
C2 C 0.5578(5) 0.7466(4) 0.5586(2) 0.0387(11) Uani 1 1 d . . . . .
H2A H 0.612119 0.772035 0.518445 0.046 Uiso 1 1 calc R . . . .
H2B H 0.528649 0.816744 0.584135 0.046 Uiso 1 1 calc R . . . .
C8 C 0.5525(6) 0.8075(3) 0.8169(2) 0.0409(11) Uani 1 1 d . . . . .
H8A H 0.619272 0.847662 0.848871 0.049 Uiso 1 1 calc R . . . .
H8B H 0.460699 0.782059 0.840994 0.049 Uiso 1 1 calc R . . . .
C3 C 0.4191(5) 0.6773(4) 0.5402(2) 0.0443(11) Uani 1 1 d . . . . .
H3A H 0.451148 0.609027 0.513771 0.053 Uiso 1 1 calc R . . . .
H3B H 0.353822 0.726532 0.511914 0.053 Uiso 1 1 calc R . . . .
C6 C 0.3661(5) 0.8601(4) 0.7254(2) 0.0472(13) Uani 1 1 d . . . . .
H6A H 0.281972 0.841895 0.756010 0.057 Uiso 1 1 calc R . . . .
H6B H 0.334259 0.926094 0.697084 0.057 Uiso 1 1 calc R . . . .
C18 C 0.9603(7) 0.3652(4) 0.4947(2) 0.0500(13) Uani 1 1 d . . . . .
C7 C 0.5059(6) 0.8943(4) 0.7644(2) 0.0462(13) Uani 1 1 d . . . . .
H7A H 0.591330 0.904512 0.733392 0.055 Uiso 1 1 calc R . . . .
H7B H 0.487014 0.970664 0.785756 0.055 Uiso 1 1 calc R . . . .
C5 C 0.2741(5) 0.7273(4) 0.6454(2) 0.0448(12) Uani 1 1 d . . . . .
H5A H 0.236074 0.795643 0.620500 0.054 Uiso 1 1 calc R . . . .
H5B H 0.190639 0.697176 0.673170 0.054 Uiso 1 1 calc R . . . .
C13 C 1.1320(5) 0.6218(4) 0.8683(3) 0.0534(14) Uani 1 1 d . . . . .
H13A H 1.208081 0.569012 0.849619 0.080 Uiso 1 1 calc GR . . . .
H13B H 1.143008 0.624140 0.916327 0.080 Uiso 1 1 calc GR . . . .
H13C H 1.146284 0.700407 0.850255 0.080 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
S1 O3 1.574(3) . ?
S1 O2 1.417(3) . ?
S1 O1 1.414(3) . ?
S1 C18 1.825(5) . ?
O5 C1 1.333(5) . ?
O5 C2 1.464(5) . ?
O3 C16 1.435(4) . ?
O6 C10 1.388(4) . ?
O6 C9 1.448(5) . ?
O7 C6 1.417(5) . ?
O7 C5 1.425(5) . ?
F3 C18 1.320(5) . ?
O4 C1 1.200(4) . ?
F1 C18 1.318(6) . ?
F2 C18 1.313(5) . ?
C15 C16 1.384(5) . ?
C15 C1 1.493(5) . ?
C15 C10 1.398(5) . ?
C16 C17 1.371(5) . ?
C17 H17 0.9500 . ?
C17 C14 1.377(5) . ?
C11 C10 1.389(5) . ?
C11 C14 1.394(5) . ?
C11 C12 1.512(5) . ?
C14 H14 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.529(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.509(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.521(6) . ?
C4 C5 1.504(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.506(6) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.513(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.518(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
O3 S1 C18 99.0(2) . . ?
O2 S1 O3 111.44(16) . . ?
O2 S1 C18 107.2(2) . . ?
O1 S1 O3 107.86(17) . . ?
O1 S1 O2 123.3(2) . . ?
O1 S1 C18 105.1(2) . . ?
C1 O5 C2 116.6(3) . . ?
C16 O3 S1 121.0(2) . . ?
C10 O6 C9 113.1(3) . . ?
C6 O7 C5 113.0(3) . . ?
C16 C15 C1 121.6(3) . . ?
C16 C15 C10 117.3(3) . . ?
C10 C15 C1 121.0(3) . . ?
C15 C16 O3 116.7(3) . . ?
C17 C16 O3 120.0(3) . . ?
C17 C16 C15 122.9(3) . . ?
O5 C1 C15 110.7(3) . . ?
O4 C1 O5 124.7(4) . . ?
O4 C1 C15 124.6(4) . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C14 118.3(4) . . ?
C14 C17 H17 120.8 . . ?
C10 C11 C14 117.9(3) . . ?
C10 C11 C12 122.7(4) . . ?
C14 C11 C12 119.3(4) . . ?
O6 C10 C15 118.2(3) . . ?
O6 C10 C11 120.1(3) . . ?
C11 C10 C15 121.7(4) . . ?
C17 C14 C11 121.9(4) . . ?
C17 C14 H14 119.1 . . ?
C11 C14 H14 119.1 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C11 C12 C13 112.1(4) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
O6 C9 H9A 109.9 . . ?
O6 C9 H9B 109.9 . . ?
O6 C9 C8 108.8(3) . . ?
H9A C9 H9B 108.3 . . ?
C8 C9 H9A 109.9 . . ?
C8 C9 H9B 109.9 . . ?
H4A C4 H4B 107.5 . . ?
C3 C4 H4A 108.5 . . ?
C3 C4 H4B 108.5 . . ?
C5 C4 H4A 108.5 . . ?
C5 C4 H4B 108.5 . . ?
C5 C4 C3 115.0(4) . . ?
O5 C2 H2A 110.2 . . ?
O5 C2 H2B 110.2 . . ?
O5 C2 C3 107.4(3) . . ?
H2A C2 H2B 108.5 . . ?
C3 C2 H2A 110.2 . . ?
C3 C2 H2B 110.2 . . ?
C9 C8 H8A 108.5 . . ?
C9 C8 H8B 108.5 . . ?
C9 C8 C7 115.0(4) . . ?
H8A C8 H8B 107.5 . . ?
C7 C8 H8A 108.5 . . ?
C7 C8 H8B 108.5 . . ?
C4 C3 H3A 108.5 . . ?
C4 C3 H3B 108.5 . . ?
C2 C3 C4 115.1(4) . . ?
C2 C3 H3A 108.5 . . ?
C2 C3 H3B 108.5 . . ?
H3A C3 H3B 107.5 . . ?
O7 C6 H6A 109.7 . . ?
O7 C6 H6B 109.7 . . ?
O7 C6 C7 109.8(4) . . ?
H6A C6 H6B 108.2 . . ?
C7 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
F3 C18 S1 111.8(3) . . ?
F1 C18 S1 108.5(4) . . ?
F1 C18 F3 108.8(4) . . ?
F2 C18 S1 110.4(3) . . ?
F2 C18 F3 108.5(5) . . ?
F2 C18 F1 108.8(4) . . ?
C8 C7 C6 114.8(4) . . ?
C8 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C6 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.5 . . ?
O7 C5 C4 109.3(4) . . ?
O7 C5 H5A 109.8 . . ?
O7 C5 H5B 109.8 . . ?
C4 C5 H5A 109.8 . . ?
C4 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_lhj_0m
_database_code_depnum_ccdc_archive 'CCDC 2339554'
loop_
_audit_author_name
_audit_author_address
'Chaorong Qi'
;South China University of Technology
China
;
_audit_update_record             
;
2024-03-12 deposited with the CCDC.	2024-06-02 downloaded from the CCDC.
;
_audit_creation_date             2021-01-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H27 F3 O7 S'
_chemical_formula_sum            'C24 H27 F3 O7 S'
_chemical_formula_weight         516.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   13.4729(8)
_cell_length_b                   13.6729(8)
_cell_length_c                   14.8740(8)
_cell_angle_alpha                65.885(2)
_cell_angle_beta                 84.653(2)
_cell_angle_gamma                77.547(2)
_cell_volume                     2442.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4467
_cell_measurement_temperature    171
_cell_measurement_theta_max      24.794
_cell_measurement_theta_min      2.485
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.198
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1387 before and 0.0673 after correction. The Ratio of minimum to maximum transmission is 0.8410. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_unetI/netI     0.1163
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28161
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.441
_diffrn_reflns_theta_min         2.039
_diffrn_ambient_temperature      171.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5085
_reflns_number_total             9942
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.499
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     707
_refine_ls_number_reflns         9942
_refine_ls_number_restraints     886
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0694
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0637P)²+0.8987P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1373
_refine_ls_wR_factor_ref         0.1819
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C24-C25 \\sim C25-C23
 with sigma of 0.02
 C24-C21 \\sim C22-C23
 with sigma of 0.02
 O6-C22 \\sim O6-C21
 with sigma of 0.02
3. Rigid bond restraints
 S2, C03P
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C03P \\sim S2: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(O14) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(O15)
\\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C24) \\sim Ueq, Uanis(C21) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C03P) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(S2) \\sim Ueq: with sigma of 0 and sigma for terminal atoms of 0
Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
5. Others
 Fixed Sof: C22(0.6) H22A(0.6) H22B(0.6) C23(0.6) H23A(0.6) H23B(0.6)
 H25A(0.6) H25B(0.6) H25C(0.4) H25D(0.4) F4(0.5) F6(0.5) F5(0.5) O15(0.5)
 O13(0.5) O16(0.5) O14(0.5) C03P(0.5) C24(0.4) H24A(0.4) H24B(0.4) C21(0.4)
 H21A(0.4) H21B(0.4) F1AA(0.5) F0AA(0.5) C0AA(0.5) F15(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,
 H20B), C23(H23A,H23B), C25(H25A,H25B), C25(H25C,H25D), C26(H26A,H26B),
 C01E(H01A,H01B), C029(H02D,H02E), C02D(H02G,H02H), C02L(H02I,H02J), C02M(H02K,
 H02L), C037(H03A,H03B), C03B(H03C,H03D), C03H(H03E,H03G), C24(H24A,H24B),
 C21(H21A,H21B)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C3(H3), C5(H5), C14(H14), C10(H10), C00V(H00V), C011(H011),
 C01O(H01O), C02B(H02F), C03F(H03F)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C1(H1A,H1B,H1C), C026(H02A,H02B,H02C), C02T(H02M,H02N,H02O)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 -0.17622(8) 0.77715(8) 0.39871(7) 0.0392(3) Uani 1 1 d . U . . .
F2 F -0.35693(18) 0.83962(19) 0.46074(18) 0.0580(7) Uani 1 1 d . U . . .
F3 F -0.3531(2) 0.8282(2) 0.3210(2) 0.0767(8) Uani 1 1 d . U . . .
F1 F -0.33250(18) 0.6822(2) 0.4546(2) 0.0634(7) Uani 1 1 d . U . . .
O1 O -0.1626(2) 0.8864(2) 0.35678(19) 0.0491(8) Uani 1 1 d . U . . .
O2 O -0.1380(2) 0.7011(2) 0.35629(19) 0.0454(7) Uani 1 1 d . U . . .
O3 O -0.14765(19) 0.72071(18) 0.51112(17) 0.0357(6) Uani 1 1 d . U . . .
O5 O 0.0642(2) 0.7282(2) 0.4277(2) 0.0530(8) Uani 1 1 d . U . . .
O4 O 0.1213(2) 0.6220(2) 0.5826(2) 0.0443(7) Uani 1 1 d . U . . .
O7 O 0.1260(2) 0.8136(2) 0.61624(19) 0.0431(7) Uani 1 1 d . U . . .
O6 O 0.4181(2) 0.7484(2) 0.5384(2) 0.0601(8) Uani 1 1 d D U . . .
C15 C -0.3129(3) 0.7817(4) 0.4105(3) 0.0485(11) Uani 1 1 d . U . . .
C8 C -0.4852(3) 0.9264(4) 0.8258(4) 0.0604(13) Uani 1 1 d . U . . .
H8A H -0.530800 0.954050 0.769457 0.091 Uiso 1 1 calc GR . . . .
H8B H -0.515988 0.955664 0.874319 0.091 Uiso 1 1 calc GR . . . .
H8C H -0.474028 0.846420 0.856144 0.091 Uiso 1 1 calc GR . . . .
C6 C -0.3854(3) 0.9617(3) 0.7916(3) 0.0449(10) Uani 1 1 d . U . . .
C7 C -0.3601(3) 1.0469(3) 0.8074(3) 0.0470(11) Uani 1 1 d . U . . .
H7 H -0.406590 1.082219 0.841956 0.056 Uiso 1 1 calc R . . . .
C2 C -0.2691(3) 1.0815(3) 0.7743(3) 0.0406(10) Uani 1 1 d . U . . .
C22 C 0.3477(7) 0.8570(5) 0.5111(5) 0.0482(18) Uani 0.6 1 d D U P A 1
H22A H 0.279213 0.851677 0.496936 0.058 Uiso 0.6 1 calc R . P A 1
H22B H 0.373336 0.911995 0.451576 0.058 Uiso 0.6 1 calc R . P A 1
C3 C -0.2021(3) 1.0302(3) 0.7225(3) 0.0368(9) Uani 1 1 d . U . . .
H3 H -0.140646 1.055088 0.697093 0.044 Uiso 1 1 calc R . . . .
C4 C -0.2237(3) 0.9430(3) 0.7074(3) 0.0350(9) Uani 1 1 d . U . . .
C5 C -0.3157(3) 0.9100(3) 0.7417(3) 0.0403(10) Uani 1 1 d . U . . .
H5 H -0.331289 0.851137 0.731028 0.048 Uiso 1 1 calc R . . . .
C9 C -0.1499(3) 0.8854(3) 0.6557(3) 0.0345(9) Uani 1 1 d . U . . .
C14 C -0.1837(3) 0.8341(3) 0.6033(3) 0.0359(9) Uani 1 1 d . U . . .
H14 H -0.254204 0.836567 0.599014 0.043 Uiso 1 1 calc R . . . .
C13 C -0.1133(3) 0.7802(3) 0.5583(3) 0.0338(9) Uani 1 1 d . U . . .
C12 C -0.0099(3) 0.7707(3) 0.5622(3) 0.0342(9) Uani 1 1 d . U . . .
C11 C 0.0236(3) 0.8235(3) 0.6136(3) 0.0345(9) Uani 1 1 d . U . . .
C10 C -0.0460(3) 0.8804(3) 0.6592(3) 0.0355(9) Uani 1 1 d . U . . .
H10 H -0.022156 0.916286 0.693251 0.043 Uiso 1 1 calc R . . . .
C16 C 0.0622(3) 0.7060(3) 0.5151(3) 0.0377(9) Uani 1 1 d . U . . .
C17 C 0.1986(3) 0.5505(3) 0.5504(4) 0.0534(12) Uani 1 1 d . U . . .
H17A H 0.181324 0.558519 0.484165 0.064 Uiso 1 1 calc R . . . .
H17B H 0.200343 0.473548 0.596401 0.064 Uiso 1 1 calc R . . . .
C18 C 0.3013(3) 0.5782(3) 0.5469(3) 0.0559(12) Uani 1 1 d . U . . .
H18A H 0.354315 0.515448 0.547083 0.067 Uiso 1 1 calc R . . . .
H18B H 0.310055 0.589455 0.607143 0.067 Uiso 1 1 calc R . . . .
C19 C 0.3170(4) 0.6792(4) 0.4576(3) 0.0658(13) Uani 1 1 d . U . . .
H19A H 0.317276 0.664486 0.397696 0.079 Uiso 1 1 calc R . . . .
H19B H 0.259079 0.739721 0.452567 0.079 Uiso 1 1 calc R . . . .
C20 C 0.4139(3) 0.7145(4) 0.4610(3) 0.0612(13) Uani 1 1 d . U . . .
H20A H 0.471409 0.653114 0.467997 0.073 Uiso 1 1 calc R . . . .
H20B H 0.422729 0.775608 0.397534 0.073 Uiso 1 1 calc R . . . .
C23 C 0.3427(6) 0.8900(7) 0.5964(6) 0.053(2) Uani 0.6 1 d D U P A 1
H23A H 0.411971 0.875837 0.621985 0.064 Uiso 0.6 1 calc R . P A 1
H23B H 0.314297 0.969188 0.574360 0.064 Uiso 0.6 1 calc R . P A 1
C25 C 0.2791(3) 0.8283(4) 0.6737(4) 0.0603(13) Uani 1 1 d D U . . .
H25A H 0.302104 0.825601 0.736134 0.072 Uiso 0.6 1 calc R . P A 1
H25B H 0.296343 0.752555 0.677665 0.072 Uiso 0.6 1 calc R . P A 1
H25C H 0.302703 0.748371 0.696042 0.072 Uiso 0.4 1 calc R . P A 2
H25D H 0.309358 0.854212 0.716045 0.072 Uiso 0.4 1 calc R . P A 2
C26 C 0.1652(3) 0.8583(3) 0.6744(3) 0.0476(11) Uani 1 1 d . U . . .
H26A H 0.139211 0.828529 0.742764 0.057 Uiso 1 1 calc R . . . .
H26B H 0.143080 0.938741 0.646619 0.057 Uiso 1 1 calc R . . . .
C1 C -0.2419(3) 1.1730(3) 0.7937(3) 0.0548(12) Uani 1 1 d . U . . .
H1A H -0.212658 1.143476 0.859631 0.082 Uiso 1 1 calc GR . . . .
H1B H -0.303230 1.228291 0.789469 0.082 Uiso 1 1 calc GR . . . .
H1C H -0.192172 1.206349 0.744449 0.082 Uiso 1 1 calc GR . . . .
S2 S 0.65233(10) 0.77164(10) 1.09789(9) 0.0588(4) Uani 1 1 d . U . . .
F4 F 0.7233(6) 0.5762(8) 1.1913(7) 0.098(3) Uani 0.5 1 d . U P B 1
F6 F 0.5724(8) 0.6042(8) 1.1410(8) 0.079(2) Uani 0.5 1 d . U P B 1
F5 F 0.6002(8) 0.6446(11) 1.2623(9) 0.087(3) Uani 0.5 1 d . U P B 1
O8 O 0.91169(18) 0.52341(18) 0.88250(17) 0.0344(6) Uani 1 1 d . U . . .
O10 O 0.65184(19) 0.6315(2) 0.88326(19) 0.0409(7) Uani 1 1 d . U . . .
O12 O 0.68137(19) 0.75584(19) 0.99983(19) 0.0391(7) Uani 1 1 d . U . . .
O9 O 0.7408(2) 0.4800(3) 0.6747(2) 0.0583(8) Uani 1 1 d . U . . .
O11 O 0.7172(2) 0.4853(2) 1.0148(2) 0.0527(8) Uani 1 1 d . U . . .
O15 O 0.5878(9) 0.8581(9) 1.0910(9) 0.103(4) Uani 0.5 1 d . U P C 2
O13 O 0.7491(6) 0.7383(8) 1.1606(6) 0.079(2) Uani 0.5 1 d . U P C 2
O16 O 0.5428(7) 0.8373(8) 1.0712(7) 0.069(3) Uani 0.5 1 d . U P C 1
O14 O 0.7180(7) 0.8124(7) 1.1240(6) 0.069(2) Uani 0.5 1 d . U P C 1
C00V C 1.1322(3) 0.7681(3) 0.9486(3) 0.0350(9) Uani 1 1 d . U . . .
H00V H 1.150836 0.691034 0.969752 0.042 Uiso 1 1 calc R . . . .
C00W C 1.0316(3) 0.8194(3) 0.9241(2) 0.0316(9) Uani 1 1 d . U . . .
C011 C 0.8549(3) 0.7859(3) 0.9646(3) 0.0315(9) Uani 1 1 d . U . . .
H011 H 0.838302 0.847055 0.982090 0.038 Uiso 1 1 calc R . . . .
C019 C 0.9523(3) 0.7558(3) 0.9316(3) 0.0307(8) Uani 1 1 d . U . . .
C01E C 0.9949(3) 0.4143(3) 0.7947(3) 0.0364(9) Uani 1 1 d . U . . .
H01A H 0.978663 0.351037 0.852933 0.044 Uiso 1 1 calc R . . . .
H01B H 1.062276 0.390195 0.769691 0.044 Uiso 1 1 calc R . . . .
C01J C 0.8020(3) 0.6365(3) 0.9455(2) 0.0295(8) Uani 1 1 d . U . . .
C01K C 0.7840(3) 0.7256(3) 0.9713(3) 0.0319(9) Uani 1 1 d . U . . .
C01M C 1.2056(3) 0.8277(3) 0.9425(3) 0.0370(9) Uani 1 1 d . U . . .
C01O C 1.1762(3) 0.9409(3) 0.9101(3) 0.0394(9) Uani 1 1 d . U . . .
H01O H 1.226038 0.982574 0.905185 0.047 Uiso 1 1 calc R . . . .
C025 C 0.8994(3) 0.6087(3) 0.9103(2) 0.0288(8) Uani 1 1 d . U . . .
C026 C 1.0459(3) 1.1169(3) 0.8506(3) 0.0436(10) Uani 1 1 d . U . . .
H02A H 1.106035 1.148116 0.846336 0.065 Uiso 1 1 calc GR . . . .
H02B H 0.997076 1.134554 0.897417 0.065 Uiso 1 1 calc GR . . . .
H02C H 1.014416 1.147504 0.785509 0.065 Uiso 1 1 calc GR . . . .
C029 C 0.5301(3) 0.6356(3) 0.7751(3) 0.0472(10) Uani 1 1 d . U . . .
H02D H 0.505584 0.714470 0.758915 0.057 Uiso 1 1 calc R . . . .
H02E H 0.471303 0.604834 0.771026 0.057 Uiso 1 1 calc R . . . .
C02B C 0.9737(3) 0.6663(3) 0.9048(2) 0.0305(8) Uani 1 1 d . U . . .
H02F H 1.040030 0.645164 0.882547 0.037 Uiso 1 1 calc R . . . .
C02D C 0.9163(3) 0.4456(3) 0.7156(3) 0.0419(10) Uani 1 1 d . U . . .
H02G H 0.923887 0.516794 0.662583 0.050 Uiso 1 1 calc R . . . .
H02H H 0.930428 0.390519 0.686481 0.050 Uiso 1 1 calc R . . . .
C02F C 1.0769(3) 0.9947(3) 0.8850(3) 0.0351(9) Uani 1 1 d . U . . .
C02L C 0.8092(3) 0.4540(4) 0.7518(3) 0.0565(12) Uani 1 1 d . U . . .
H02I H 0.800985 0.383622 0.805731 0.068 Uiso 1 1 calc R . . . .
H02J H 0.793213 0.511180 0.778388 0.068 Uiso 1 1 calc R . . . .
C02M C 0.5691(3) 0.5809(3) 0.8791(3) 0.0451(10) Uani 1 1 d . U . . .
H02K H 0.514268 0.590865 0.925562 0.054 Uiso 1 1 calc R . . . .
H02L H 0.593579 0.501657 0.897141 0.054 Uiso 1 1 calc R . . . .
C02T C 1.3135(3) 0.7708(3) 0.9698(3) 0.0532(12) Uani 1 1 d . U . . .
H02M H 1.341941 0.737548 0.923474 0.080 Uiso 1 1 calc GR . . . .
H02N H 1.315354 0.713793 1.036705 0.080 Uiso 1 1 calc GR . . . .
H02O H 1.353579 0.823791 0.967129 0.080 Uiso 1 1 calc GR . . . .
C02W C 0.7209(3) 0.5744(3) 0.9536(3) 0.0324(9) Uani 1 1 d . U . . .
C037 C 1.0028(3) 0.5027(3) 0.8277(3) 0.0348(9) Uani 1 1 d . U . . .
H03A H 1.063282 0.479549 0.869929 0.042 Uiso 1 1 calc R . . . .
H03B H 1.010204 0.570293 0.769769 0.042 Uiso 1 1 calc R . . . .
C03B C 0.6383(3) 0.5069(4) 0.7028(4) 0.0589(12) Uani 1 1 d . U . . .
H03C H 0.627454 0.454557 0.770665 0.071 Uiso 1 1 calc R . . . .
H03D H 0.592975 0.498687 0.658647 0.071 Uiso 1 1 calc R . . . .
C03F C 1.0053(3) 0.9325(3) 0.8930(2) 0.0328(9) Uani 1 1 d . U . . .
H03F H 0.936504 0.967806 0.876919 0.039 Uiso 1 1 calc R . . . .
C03H C 0.6090(3) 0.6222(4) 0.6988(3) 0.0547(12) Uani 1 1 d . U . . .
H03E H 0.582326 0.672118 0.632369 0.066 Uiso 1 1 calc R . . . .
H03G H 0.670967 0.644849 0.708205 0.066 Uiso 1 1 calc R . . . .
C03P C 0.6371(11) 0.6443(13) 1.1762(12) 0.063(2) Uani 0.5 1 d . U P B 1
C24 C 0.3072(9) 0.8921(11) 0.5577(9) 0.058(3) Uani 0.4 1 d D U P A 2
H24A H 0.258831 0.882031 0.517524 0.070 Uiso 0.4 1 calc R . P A 2
H24B H 0.295391 0.971187 0.542904 0.070 Uiso 0.4 1 calc R . P A 2
C21 C 0.4139(9) 0.8587(8) 0.5241(9) 0.058(3) Uani 0.4 1 d D U P A 2
H21A H 0.424623 0.904791 0.453956 0.069 Uiso 0.4 1 calc R . P A 2
H21B H 0.465498 0.863730 0.564473 0.069 Uiso 0.4 1 calc R . P A 2
F1AA F 0.5220(8) 0.6601(13) 1.1117(8) 0.155(5) Uani 0.5 1 d . U P C 2
F0AA F 0.6588(13) 0.5619(8) 1.1839(8) 0.122(4) Uani 0.5 1 d . U P C 2
C0AA C 0.5951(11) 0.6511(15) 1.1657(10) 0.071(3) Uani 0.5 1 d . U P C 2
F15 F 0.5546(8) 0.6574(13) 1.2487(9) 0.093(3) Uani 0.5 1 d . U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.410(3) . ?
S1 O2 1.411(2) . ?
S1 O3 1.574(3) . ?
S1 C15 1.824(5) . ?
F2 C15 1.317(4) . ?
F3 C15 1.329(5) . ?
F1 C15 1.321(5) . ?
O3 C13 1.435(4) . ?
O5 C16 1.206(4) . ?
O4 C16 1.331(5) . ?
O4 C17 1.457(4) . ?
O7 C11 1.359(4) . ?
O7 C26 1.434(4) . ?
O6 C22 1.496(7) . ?
O6 C20 1.416(5) . ?
O6 C21 1.423(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C6 1.501(6) . ?
C6 C7 1.392(6) . ?
C6 C5 1.393(5) . ?
C7 H7 0.9500 . ?
C7 C2 1.384(6) . ?
C2 C3 1.393(5) . ?
C2 C1 1.515(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.502(9) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(5) . ?
C4 C5 1.391(5) . ?
C4 C9 1.488(5) . ?
C5 H5 0.9500 . ?
C9 C14 1.400(5) . ?
C9 C10 1.391(5) . ?
C14 H14 0.9500 . ?
C14 C13 1.368(5) . ?
C13 C12 1.376(5) . ?
C12 C11 1.400(5) . ?
C12 C16 1.493(5) . ?
C11 C10 1.395(5) . ?
C10 H10 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.502(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.514(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.498(6) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C25 1.450(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 H25C 0.9900 . ?
C25 H25D 0.9900 . ?
C25 C26 1.500(6) . ?
C25 C24 1.634(12) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
S2 O12 1.563(3) . ?
S2 O15 1.280(10) . ?
S2 O13 1.549(9) . ?
S2 O16 1.545(9) . ?
S2 O14 1.304(8) . ?
S2 C03P 1.698(16) . ?
S2 C0AA 1.837(16) . ?
F4 C03P 1.295(16) . ?
F6 C03P 1.364(17) . ?
F5 C03P 1.332(18) . ?
O8 C025 1.362(4) . ?
O8 C037 1.450(4) . ?
O10 C02M 1.451(4) . ?
O10 C02W 1.331(4) . ?
O12 C01K 1.432(4) . ?
O9 C02L 1.418(5) . ?
O9 C03B 1.420(5) . ?
O11 C02W 1.194(4) . ?
C00V H00V 0.9500 . ?
C00V C00W 1.391(5) . ?
C00V C01M 1.387(5) . ?
C00W C019 1.486(5) . ?
C00W C03F 1.393(5) . ?
C011 H011 0.9500 . ?
C011 C019 1.396(5) . ?
C011 C01K 1.362(5) . ?
C019 C02B 1.401(4) . ?
C01E H01A 0.9900 . ?
C01E H01B 0.9900 . ?
C01E C02D 1.522(5) . ?
C01E C037 1.504(5) . ?
C01J C01K 1.390(5) . ?
C01J C025 1.400(5) . ?
C01J C02W 1.489(5) . ?
C01M C01O 1.396(5) . ?
C01M C02T 1.498(6) . ?
C01O H01O 0.9500 . ?
C01O C02F 1.383(5) . ?
C025 C02B 1.379(5) . ?
C026 H02A 0.9800 . ?
C026 H02B 0.9800 . ?
C026 H02C 0.9800 . ?
C026 C02F 1.506(5) . ?
C029 H02D 0.9900 . ?
C029 H02E 0.9900 . ?
C029 C02M 1.505(6) . ?
C029 C03H 1.521(6) . ?
C02B H02F 0.9500 . ?
C02D H02G 0.9900 . ?
C02D H02H 0.9900 . ?
C02D C02L 1.489(5) . ?
C02F C03F 1.386(5) . ?
C02L H02I 0.9900 . ?
C02L H02J 0.9900 . ?
C02M H02K 0.9900 . ?
C02M H02L 0.9900 . ?
C02T H02M 0.9800 . ?
C02T H02N 0.9800 . ?
C02T H02O 0.9800 . ?
C037 H03A 0.9900 . ?
C037 H03B 0.9900 . ?
C03B H03C 0.9900 . ?
C03B H03D 0.9900 . ?
C03B C03H 1.519(6) . ?
C03F H03F 0.9500 . ?
C03H H03E 0.9900 . ?
C03H H03G 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C21 1.516(13) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
F1AA C0AA 1.281(16) . ?
F0AA C0AA 1.27(2) . ?
C0AA F15 1.331(19) . ?

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
O1 S1 O3 111.36(15) . . ?
O1 S1 C15 106.80(19) . . ?
O2 S1 O1 123.61(16) . . ?
O2 S1 O3 107.83(15) . . ?
O2 S1 C15 105.30(18) . . ?
O3 S1 C15 98.91(17) . . ?
C13 O3 S1 120.5(2) . . ?
C16 O4 C17 118.7(3) . . ?
C11 O7 C26 118.2(3) . . ?
C20 O6 C22 106.7(4) . . ?
C20 O6 C21 123.9(6) . . ?
F2 C15 S1 111.7(3) . . ?
F2 C15 F3 108.1(3) . . ?
F2 C15 F1 108.8(4) . . ?
F3 C15 S1 108.6(3) . . ?
F1 C15 S1 110.8(3) . . ?
F1 C15 F3 108.7(4) . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
C7 C6 C8 121.5(3) . . ?
C7 C6 C5 118.2(4) . . ?
C5 C6 C8 120.3(4) . . ?
C6 C7 H7 119.1 . . ?
C2 C7 C6 121.9(3) . . ?
C2 C7 H7 119.1 . . ?
C7 C2 C3 118.6(4) . . ?
C7 C2 C1 121.2(3) . . ?
C3 C2 C1 120.1(4) . . ?
O6 C22 H22A 110.1 . . ?
O6 C22 H22B 110.1 . . ?
O6 C22 C23 107.9(6) . . ?
H22A C22 H22B 108.4 . . ?
C23 C22 H22A 110.1 . . ?
C23 C22 H22B 110.1 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C5 118.9(3) . . ?
C3 C4 C9 120.9(3) . . ?
C5 C4 C9 120.2(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 C6 121.3(4) . . ?
C4 C5 H5 119.4 . . ?
C14 C9 C4 120.5(4) . . ?
C10 C9 C4 120.9(3) . . ?
C10 C9 C14 118.6(3) . . ?
C9 C14 H14 120.6 . . ?
C13 C14 C9 118.7(4) . . ?
C13 C14 H14 120.6 . . ?
C14 C13 O3 118.5(3) . . ?
C14 C13 C12 124.5(3) . . ?
C12 C13 O3 116.7(3) . . ?
C13 C12 C11 116.6(3) . . ?
C13 C12 C16 121.2(3) . . ?
C11 C12 C16 122.2(3) . . ?
O7 C11 C12 115.7(3) . . ?
O7 C11 C10 123.8(3) . . ?
C10 C11 C12 120.5(4) . . ?
C9 C10 C11 121.1(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
O5 C16 O4 126.1(3) . . ?
O5 C16 C12 123.4(4) . . ?
O4 C16 C12 110.5(3) . . ?
O4 C17 H17A 109.5 . . ?
O4 C17 H17B 109.5 . . ?
O4 C17 C18 110.6(3) . . ?
H17A C17 H17B 108.1 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C17 C18 H18A 108.9 . . ?
C17 C18 H18B 108.9 . . ?
C17 C18 C19 113.5(4) . . ?
H18A C18 H18B 107.7 . . ?
C19 C18 H18A 108.9 . . ?
C19 C18 H18B 108.9 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C18 113.2(4) . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
O6 C20 C19 114.2(4) . . ?
O6 C20 H20A 108.7 . . ?
O6 C20 H20B 108.7 . . ?
C19 C20 H20A 108.7 . . ?
C19 C20 H20B 108.7 . . ?
H20A C20 H20B 107.6 . . ?
C22 C23 H23A 109.8 . . ?
C22 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C25 C23 C22 109.6(6) . . ?
C25 C23 H23A 109.8 . . ?
C25 C23 H23B 109.8 . . ?
C23 C25 H25A 106.4 . . ?
C23 C25 H25B 106.4 . . ?
C23 C25 C26 123.7(5) . . ?
H25A C25 H25B 106.5 . . ?
H25C C25 H25D 109.2 . . ?
C26 C25 H25A 106.4 . . ?
C26 C25 H25B 106.4 . . ?
C26 C25 H25C 111.3 . . ?
C26 C25 H25D 111.3 . . ?
C26 C25 C24 102.6(6) . . ?
C24 C25 H25C 111.3 . . ?
C24 C25 H25D 111.3 . . ?
O7 C26 C25 108.5(3) . . ?
O7 C26 H26A 110.0 . . ?
O7 C26 H26B 110.0 . . ?
C25 C26 H26A 110.0 . . ?
C25 C26 H26B 110.0 . . ?
H26A C26 H26B 108.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O12 S2 C03P 101.6(5) . . ?
O12 S2 C0AA 99.7(5) . . ?
O15 S2 O12 116.3(5) . . ?
O15 S2 O13 119.2(6) . . ?
O15 S2 C0AA 109.6(8) . . ?
O13 S2 O12 109.4(3) . . ?
O13 S2 C0AA 99.3(6) . . ?
O16 S2 O12 98.6(4) . . ?
O16 S2 C03P 104.4(6) . . ?
O14 S2 O12 113.4(3) . . ?
O14 S2 O16 119.8(5) . . ?
O14 S2 C03P 116.3(7) . . ?
C025 O8 C037 118.0(3) . . ?
C02W O10 C02M 117.9(3) . . ?
C01K O12 S2 123.3(2) . . ?
C02L O9 C03B 111.7(3) . . ?
C00W C00V H00V 119.5 . . ?
C01M C00V H00V 119.5 . . ?
C01M C00V C00W 121.0(3) . . ?
C00V C00W C019 121.3(3) . . ?
C00V C00W C03F 118.9(3) . . ?
C03F C00W C019 119.8(3) . . ?
C019 C011 H011 120.8 . . ?
C01K C011 H011 120.8 . . ?
C01K C011 C019 118.5(3) . . ?
C011 C019 C00W 119.8(3) . . ?
C011 C019 C02B 119.3(3) . . ?
C02B C019 C00W 120.9(3) . . ?
H01A C01E H01B 107.4 . . ?
C02D C01E H01A 108.3 . . ?
C02D C01E H01B 108.3 . . ?
C037 C01E H01A 108.3 . . ?
C037 C01E H01B 108.3 . . ?
C037 C01E C02D 115.8(3) . . ?
C01K C01J C025 116.8(3) . . ?
C01K C01J C02W 121.5(3) . . ?
C025 C01J C02W 121.7(3) . . ?
C011 C01K O12 121.0(3) . . ?
C011 C01K C01J 124.1(3) . . ?
C01J C01K O12 114.7(3) . . ?
C00V C01M C01O 118.2(4) . . ?
C00V C01M C02T 120.2(3) . . ?
C01O C01M C02T 121.6(4) . . ?
C01M C01O H01O 118.8 . . ?
C02F C01O C01M 122.3(4) . . ?
C02F C01O H01O 118.8 . . ?
O8 C025 C01J 114.4(3) . . ?
O8 C025 C02B 124.9(3) . . ?
C02B C025 C01J 120.7(3) . . ?
H02A C026 H02B 109.5 . . ?
H02A C026 H02C 109.5 . . ?
H02B C026 H02C 109.5 . . ?
C02F C026 H02A 109.5 . . ?
C02F C026 H02B 109.5 . . ?
C02F C026 H02C 109.5 . . ?
H02D C029 H02E 107.7 . . ?
C02M C029 H02D 108.8 . . ?
C02M C029 H02E 108.8 . . ?
C02M C029 C03H 113.8(4) . . ?
C03H C029 H02D 108.8 . . ?
C03H C029 H02E 108.8 . . ?
C019 C02B H02F 119.7 . . ?
C025 C02B C019 120.6(3) . . ?
C025 C02B H02F 119.7 . . ?
C01E C02D H02G 108.7 . . ?
C01E C02D H02H 108.7 . . ?
H02G C02D H02H 107.6 . . ?
C02L C02D C01E 114.2(3) . . ?
C02L C02D H02G 108.7 . . ?
C02L C02D H02H 108.7 . . ?
C01O C02F C026 121.9(3) . . ?
C01O C02F C03F 118.0(3) . . ?
C03F C02F C026 120.2(4) . . ?
O9 C02L C02D 110.8(3) . . ?
O9 C02L H02I 109.5 . . ?
O9 C02L H02J 109.5 . . ?
C02D C02L H02I 109.5 . . ?
C02D C02L H02J 109.5 . . ?
H02I C02L H02J 108.1 . . ?
O10 C02M C029 107.2(3) . . ?
O10 C02M H02K 110.3 . . ?
O10 C02M H02L 110.3 . . ?
C029 C02M H02K 110.3 . . ?
C029 C02M H02L 110.3 . . ?
H02K C02M H02L 108.5 . . ?
C01M C02T H02M 109.5 . . ?
C01M C02T H02N 109.5 . . ?
C01M C02T H02O 109.5 . . ?
H02M C02T H02N 109.5 . . ?
H02M C02T H02O 109.5 . . ?
H02N C02T H02O 109.5 . . ?
O10 C02W C01J 111.0(3) . . ?
O11 C02W O10 123.8(3) . . ?
O11 C02W C01J 125.2(4) . . ?
O8 C037 C01E 109.0(3) . . ?
O8 C037 H03A 109.9 . . ?
O8 C037 H03B 109.9 . . ?
C01E C037 H03A 109.9 . . ?
C01E C037 H03B 109.9 . . ?
H03A C037 H03B 108.3 . . ?
O9 C03B H03C 108.9 . . ?
O9 C03B H03D 108.9 . . ?
O9 C03B C03H 113.2(4) . . ?
H03C C03B H03D 107.7 . . ?
C03H C03B H03C 108.9 . . ?
C03H C03B H03D 108.9 . . ?
C00W C03F H03F 119.2 . . ?
C02F C03F C00W 121.6(4) . . ?
C02F C03F H03F 119.2 . . ?
C029 C03H H03E 108.7 . . ?
C029 C03H H03G 108.7 . . ?
C03B C03H C029 114.4(4) . . ?
C03B C03H H03E 108.7 . . ?
C03B C03H H03G 108.7 . . ?
H03E C03H H03G 107.6 . . ?
F4 C03P S2 110.5(10) . . ?
F4 C03P F6 106.8(12) . . ?
F4 C03P F5 108.6(14) . . ?
F6 C03P S2 112.9(12) . . ?
F5 C03P S2 110.3(11) . . ?
F5 C03P F6 107.6(11) . . ?
C25 C24 H24A 108.0 . . ?
C25 C24 H24B 108.0 . . ?
H24A C24 H24B 107.2 . . ?
C21 C24 C25 117.3(9) . . ?
C21 C24 H24A 108.0 . . ?
C21 C24 H24B 108.0 . . ?
O6 C21 C24 102.9(10) . . ?
O6 C21 H21A 111.2 . . ?
O6 C21 H21B 111.2 . . ?
C24 C21 H21A 111.2 . . ?
C24 C21 H21B 111.2 . . ?
H21A C21 H21B 109.1 . . ?
F1AA C0AA S2 105.6(11) . . ?
F1AA C0AA F15 107.5(13) . . ?
F0AA C0AA S2 112.5(12) . . ?
F0AA C0AA F1AA 111.8(18) . . ?
F0AA C0AA F15 110.7(13) . . ?
F15 C0AA S2 108.3(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 O3 C13 C14 91.8(4) . . . . ?
S1 O3 C13 C12 -93.8(4) . . . . ?
O1 S1 O3 C13 0.3(3) . . . . ?
O1 S1 C15 F2 -55.0(3) . . . . ?
O1 S1 C15 F3 64.2(3) . . . . ?
O1 S1 C15 F1 -176.4(3) . . . . ?
O2 S1 O3 C13 138.9(3) . . . . ?
O2 S1 C15 F2 172.0(3) . . . . ?
O2 S1 C15 F3 -68.8(3) . . . . ?
O2 S1 C15 F1 50.5(3) . . . . ?
O3 S1 C15 F2 60.7(3) . . . . ?
O3 S1 C15 F3 179.9(3) . . . . ?
O3 S1 C15 F1 -60.8(3) . . . . ?
O3 C13 C12 C11 -176.2(3) . . . . ?
O3 C13 C12 C16 3.0(5) . . . . ?
O4 C17 C18 C19 -77.3(5) . . . . ?
O7 C11 C10 C9 -178.5(3) . . . . ?
O6 C22 C23 C25 -76.2(8) . . . . ?
C15 S1 O3 C13 -111.8(3) . . . . ?
C8 C6 C7 C2 -178.6(4) . . . . ?
C8 C6 C5 C4 178.5(4) . . . . ?
C6 C7 C2 C3 0.9(6) . . . . ?
C6 C7 C2 C1 -178.9(4) . . . . ?
C7 C6 C5 C4 -0.8(6) . . . . ?
C7 C2 C3 C4 -2.5(6) . . . . ?
C2 C3 C4 C5 2.4(6) . . . . ?
C2 C3 C4 C9 -177.4(3) . . . . ?
C22 O6 C20 C19 -72.5(6) . . . . ?
C22 C23 C25 C26 -82.2(8) . . . . ?
C3 C4 C5 C6 -0.7(6) . . . . ?
C3 C4 C9 C14 -152.1(4) . . . . ?
C3 C4 C9 C10 28.5(5) . . . . ?
C4 C9 C14 C13 -178.8(3) . . . . ?
C4 C9 C10 C11 177.9(3) . . . . ?
C5 C6 C7 C2 0.7(6) . . . . ?
C5 C4 C9 C14 28.1(5) . . . . ?
C5 C4 C9 C10 -151.2(4) . . . . ?
C9 C4 C5 C6 179.1(3) . . . . ?
C9 C14 C13 O3 175.3(3) . . . . ?
C9 C14 C13 C12 1.3(6) . . . . ?
C14 C9 C10 C11 -1.5(5) . . . . ?
C14 C13 C12 C11 -2.2(6) . . . . ?
C14 C13 C12 C16 177.0(4) . . . . ?
C13 C12 C11 O7 -179.7(3) . . . . ?
C13 C12 C11 C10 1.2(5) . . . . ?
C13 C12 C16 O5 62.3(5) . . . . ?
C13 C12 C16 O4 -117.2(4) . . . . ?
C12 C11 C10 C9 0.6(6) . . . . ?
C11 O7 C26 C25 174.7(3) . . . . ?
C11 C12 C16 O5 -118.6(5) . . . . ?
C11 C12 C16 O4 61.9(5) . . . . ?
C10 C9 C14 C13 0.6(5) . . . . ?
C16 O4 C17 C18 100.7(4) . . . . ?
C16 C12 C11 O7 1.1(5) . . . . ?
C16 C12 C11 C10 -178.0(3) . . . . ?
C17 O4 C16 O5 2.0(6) . . . . ?
C17 O4 C16 C12 -178.5(3) . . . . ?
C17 C18 C19 C20 172.7(4) . . . . ?
C18 C19 C20 O6 -64.6(5) . . . . ?
C20 O6 C22 C23 174.6(5) . . . . ?
C20 O6 C21 C24 105.3(9) . . . . ?
C23 C25 C26 O7 84.4(6) . . . . ?
C25 C24 C21 O6 64.2(14) . . . . ?
C26 O7 C11 C12 -175.0(3) . . . . ?
C26 O7 C11 C10 4.0(5) . . . . ?
C26 C25 C24 C21 -165.1(10) . . . . ?
C1 C2 C3 C4 177.4(4) . . . . ?
S2 O12 C01K C011 -55.9(4) . . . . ?
S2 O12 C01K C01J 128.2(3) . . . . ?
O8 C025 C02B C019 177.4(3) . . . . ?
O12 S2 C03P F4 67.1(11) . . . . ?
O12 S2 C03P F6 -52.4(11) . . . . ?
O12 S2 C03P F5 -172.8(9) . . . . ?
O12 S2 C0AA F1AA -58.0(13) . . . . ?
O12 S2 C0AA F0AA 64.3(12) . . . . ?
O12 S2 C0AA F15 -172.9(9) . . . . ?
O9 C03B C03H C029 -148.1(4) . . . . ?
O15 S2 O12 C01K 133.0(7) . . . . ?
O15 S2 C0AA F1AA 64.6(14) . . . . ?
O15 S2 C0AA F0AA -173.1(12) . . . . ?
O15 S2 C0AA F15 -50.4(12) . . . . ?
O13 S2 O12 C01K -5.7(5) . . . . ?
O13 S2 C0AA F1AA -169.7(12) . . . . ?
O13 S2 C0AA F0AA -47.4(13) . . . . ?
O13 S2 C0AA F15 75.3(10) . . . . ?
O16 S2 O12 C01K 162.5(4) . . . . ?
O16 S2 C03P F4 169.3(10) . . . . ?
O16 S2 C03P F6 49.8(11) . . . . ?
O16 S2 C03P F5 -70.6(11) . . . . ?
O14 S2 O12 C01K 34.8(5) . . . . ?
O14 S2 C03P F4 -56.5(13) . . . . ?
O14 S2 C03P F6 -175.9(9) . . . . ?
O14 S2 C03P F5 63.7(12) . . . . ?
C00V C00W C019 C011 141.8(4) . . . . ?
C00V C00W C019 C02B -38.9(5) . . . . ?
C00V C00W C03F C02F 0.7(5) . . . . ?
C00V C01M C01O C02F 0.5(5) . . . . ?
C00W C00V C01M C01O -0.7(5) . . . . ?
C00W C00V C01M C02T 179.6(3) . . . . ?
C00W C019 C02B C025 -178.9(3) . . . . ?
C011 C019 C02B C025 0.4(5) . . . . ?
C019 C00W C03F C02F -179.9(3) . . . . ?
C019 C011 C01K O12 -176.7(3) . . . . ?
C019 C011 C01K C01J -1.2(6) . . . . ?
C01E C02D C02L O9 -178.2(3) . . . . ?
C01J C025 C02B C019 -1.8(5) . . . . ?
C01K C011 C019 C00W -179.6(3) . . . . ?
C01K C011 C019 C02B 1.1(5) . . . . ?
C01K C01J C025 O8 -177.6(3) . . . . ?
C01K C01J C025 C02B 1.7(5) . . . . ?
C01K C01J C02W O10 73.2(4) . . . . ?
C01K C01J C02W O11 -106.8(4) . . . . ?
C01M C00V C00W C019 -179.3(3) . . . . ?
C01M C00V C00W C03F 0.1(5) . . . . ?
C01M C01O C02F C026 179.8(3) . . . . ?
C01M C01O C02F C03F 0.2(5) . . . . ?
C01O C02F C03F C00W -0.8(5) . . . . ?
C025 O8 C037 C01E -173.5(3) . . . . ?
C025 C01J C01K O12 175.6(3) . . . . ?
C025 C01J C01K C011 -0.2(5) . . . . ?
C025 C01J C02W O10 -106.0(4) . . . . ?
C025 C01J C02W O11 74.0(5) . . . . ?
C026 C02F C03F C00W 179.6(3) . . . . ?
C02D C01E C037 O8 69.6(4) . . . . ?
C02L O9 C03B C03H 78.6(5) . . . . ?
C02M O10 C02W O11 -1.9(5) . . . . ?
C02M O10 C02W C01J 178.2(3) . . . . ?
C02M C029 C03H C03B 69.7(5) . . . . ?
C02T C01M C01O C02F -179.7(4) . . . . ?
C02W O10 C02M C029 -156.3(3) . . . . ?
C02W C01J C01K O12 -3.7(5) . . . . ?
C02W C01J C01K C011 -179.4(4) . . . . ?
C02W C01J C025 O8 1.6(5) . . . . ?
C02W C01J C025 C02B -179.0(3) . . . . ?
C037 O8 C025 C01J 168.2(3) . . . . ?
C037 O8 C025 C02B -11.1(5) . . . . ?
C037 C01E C02D C02L -74.2(5) . . . . ?
C03B O9 C02L C02D -169.9(3) . . . . ?
C03F C00W C019 C011 -37.5(5) . . . . ?
C03F C00W C019 C02B 141.8(3) . . . . ?
C03H C029 C02M O10 61.1(4) . . . . ?
C03P S2 O12 C01K -90.8(6) . . . . ?
C24 C25 C26 O7 64.1(7) . . . . ?
C21 O6 C20 C19 -109.5(7) . . . . ?
C0AA S2 O12 C01K -109.3(5) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
