# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 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. 
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data_jm1902
_database_code_depnum_ccdc_archive 'CCDC 1964614'
loop_
_audit_author_name
_audit_author_address
'Frank W. Heinemann'
;Friedrich Alexander Universitaet Erlangen Nuernberg
Germany
;
_audit_update_record             
;
2019-11-08 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_audit_creation_date             2019-03-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H39 N3, C F3 O3 S'
_chemical_formula_sum            'C26 H39 F3 N3 O3 S'
_chemical_formula_weight         530.66
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.3959(4)
_cell_length_b                   8.8582(3)
_cell_length_c                   26.7626(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.5800(10)
_cell_angle_gamma                90
_cell_volume                     2700.58(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.51
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.7205
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0795 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.9659.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            44464
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         2.380
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_source         'ImuS high brilliance micro-focus tube'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_measurement_device_type  'Bruker Kappa ImuS Duo Photon II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5762
_reflns_number_total             6963
_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_data_collection       'Bruker APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     408
_refine_ls_number_reflns         6963
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0459P)²+1.1702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1100
_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. Uiso/Uaniso restraints and constraints
C26 \\sim C26A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
3. Others
 Sof(S1A)=Sof(O1A)=Sof(O2A)=Sof(O3A)=Sof(C26A)=Sof(F1A)=Sof(F2A)=Sof(F3A)=1-
 FVAR(1)
 Sof(S1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(C26)=Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C20(H20), C23(H23)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C16(H16), C17(H17), C18(H18)
4.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
N1 N 0.72604(9) 0.19694(12) 0.55231(4) 0.0188(2) Uani 1 1 d . . . . .
N2 N 0.58359(9) 0.31379(13) 0.58753(4) 0.0221(2) Uani 1 1 d . . . . .
N3 N 0.81175(8) 0.47690(11) 0.64305(4) 0.01415(19) Uani 1 1 d . . . . .
C1 C 0.70005(10) 0.28306(13) 0.59254(4) 0.0163(2) Uani 1 1 d . . . . .
C2 C 0.62645(12) 0.17515(15) 0.52271(5) 0.0248(3) Uani 1 1 d . . . . .
H2 H 0.621184 0.118878 0.492517 0.030 Uiso 1 1 calc R . . . .
C3 C 0.53851(12) 0.24819(16) 0.54452(5) 0.0276(3) Uani 1 1 d . . . . .
H3 H 0.459420 0.253675 0.532487 0.033 Uiso 1 1 calc R . . . .
C4 C 0.84191(11) 0.14382(16) 0.53836(5) 0.0240(3) Uani 1 1 d . . . . .
H4A H 0.850416 0.155401 0.502222 0.036 Uiso 1 1 calc GR . . . .
H4B H 0.850599 0.037143 0.547430 0.036 Uiso 1 1 calc GR . . . .
H4C H 0.902500 0.203264 0.556061 0.036 Uiso 1 1 calc GR . . . .
C5 C 0.51283(12) 0.39390(19) 0.62360(6) 0.0333(3) Uani 1 1 d . . . . .
H5A H 0.436592 0.343731 0.626187 0.050 Uiso 1 1 calc GR . . . .
H5B H 0.500871 0.498339 0.612508 0.050 Uiso 1 1 calc GR . . . .
H5C H 0.553499 0.393436 0.656349 0.050 Uiso 1 1 calc GR . . . .
C6 C 0.78133(10) 0.32880(13) 0.63216(4) 0.0151(2) Uani 1 1 d . . . . .
C7 C 0.93259(10) 0.47542(13) 0.66735(4) 0.0159(2) Uani 1 1 d . . . . .
C8 C 0.92662(11) 0.32954(14) 0.69822(5) 0.0204(2) Uani 1 1 d . . . . .
H8A H 0.904171 0.352761 0.732853 0.025 Uiso 1 1 calc R . . . .
H8B H 1.004125 0.278999 0.699412 0.025 Uiso 1 1 calc R . . . .
C9 C 0.83327(10) 0.22532(13) 0.67261(4) 0.0173(2) Uani 1 1 d . . . . .
C10 C 0.95824(11) 0.61423(15) 0.69904(5) 0.0240(3) Uani 1 1 d . . . . .
H10A H 1.040194 0.611774 0.711108 0.036 Uiso 1 1 calc GR . . . .
H10B H 0.906317 0.615372 0.727619 0.036 Uiso 1 1 calc GR . . . .
H10C H 0.944784 0.705200 0.678840 0.036 Uiso 1 1 calc GR . . . .
C11 C 1.02649(10) 0.46200(15) 0.62777(5) 0.0215(3) Uani 1 1 d . . . . .
H11A H 1.103656 0.448712 0.644253 0.032 Uiso 1 1 calc GR . . . .
H11B H 1.026786 0.553949 0.607408 0.032 Uiso 1 1 calc GR . . . .
H11C H 1.009134 0.374741 0.606298 0.032 Uiso 1 1 calc GR . . . .
C12 C 0.73490(11) 0.18832(15) 0.70914(5) 0.0236(3) Uani 1 1 d . . . . .
H12A H 0.767678 0.130749 0.737510 0.035 Uiso 1 1 calc GR . . . .
H12B H 0.674014 0.128308 0.691850 0.035 Uiso 1 1 calc GR . . . .
H12C H 0.700511 0.282400 0.721268 0.035 Uiso 1 1 calc GR . . . .
C13 C 0.88707(12) 0.07687(14) 0.65514(5) 0.0232(3) Uani 1 1 d . . . . .
H13A H 0.916543 0.019674 0.684212 0.035 Uiso 1 1 calc GR . . . .
H13B H 0.952018 0.098429 0.632974 0.035 Uiso 1 1 calc GR . . . .
H13C H 0.827130 0.017407 0.637046 0.035 Uiso 1 1 calc GR . . . .
C14 C 0.74674(9) 0.60825(13) 0.62673(4) 0.0143(2) Uani 1 1 d . . . . .
C15 C 0.74919(9) 0.65644(13) 0.57656(4) 0.0148(2) Uani 1 1 d . . . . .
C16 C 0.67930(10) 0.77913(14) 0.56168(4) 0.0177(2) Uani 1 1 d . . . . .
H16 H 0.681108 0.813326 0.528061 0.021 Uiso 1 1 calc R . . . .
C17 C 0.60752(10) 0.85172(14) 0.59501(5) 0.0196(2) Uani 1 1 d . . . . .
H17 H 0.558742 0.932854 0.584047 0.023 Uiso 1 1 calc R . . . .
C18 C 0.60731(10) 0.80530(14) 0.64436(5) 0.0199(2) Uani 1 1 d . . . . .
H18 H 0.558730 0.856590 0.667122 0.024 Uiso 1 1 calc R . . . .
C19 C 0.67651(10) 0.68517(14) 0.66163(4) 0.0170(2) Uani 1 1 d . . . . .
C20 C 0.82544(10) 0.58251(13) 0.53786(4) 0.0163(2) Uani 1 1 d . . . . .
H20 H 0.863110 0.491251 0.553357 0.020 Uiso 1 1 calc R . . . .
C21 C 0.75429(12) 0.53204(15) 0.49113(5) 0.0226(3) Uani 1 1 d . . . . .
H21A H 0.803239 0.467681 0.470427 0.034 Uiso 1 1 calc GR . . . .
H21B H 0.729160 0.621021 0.471891 0.034 Uiso 1 1 calc GR . . . .
H21C H 0.685117 0.475249 0.501312 0.034 Uiso 1 1 calc GR . . . .
C22 C 0.92294(11) 0.69065(15) 0.52207(5) 0.0226(3) Uani 1 1 d . . . . .
H22A H 0.978122 0.636534 0.501081 0.034 Uiso 1 1 calc GR . . . .
H22B H 0.964700 0.729394 0.551898 0.034 Uiso 1 1 calc GR . . . .
H22C H 0.888236 0.775050 0.503167 0.034 Uiso 1 1 calc GR . . . .
C23 C 0.67242(11) 0.64726(14) 0.71718(5) 0.0211(2) Uani 1 1 d . . . . .
H23 H 0.725221 0.559045 0.724008 0.025 Uiso 1 1 calc R . . . .
C24 C 0.54897(13) 0.60711(18) 0.73455(5) 0.0311(3) Uani 1 1 d . . . . .
H24A H 0.550945 0.593190 0.770891 0.047 Uiso 1 1 calc GR . . . .
H24B H 0.522622 0.513500 0.718264 0.047 Uiso 1 1 calc GR . . . .
H24C H 0.494539 0.689002 0.725579 0.047 Uiso 1 1 calc GR . . . .
C25 C 0.71722(13) 0.78201(15) 0.74891(5) 0.0262(3) Uani 1 1 d . . . . .
H25A H 0.728004 0.750260 0.783815 0.039 Uiso 1 1 calc GR . . . .
H25B H 0.659776 0.864248 0.746837 0.039 Uiso 1 1 calc GR . . . .
H25C H 0.792338 0.817061 0.736228 0.039 Uiso 1 1 calc GR . . . .
S1 S 0.27820(11) 1.06252(8) 0.60980(3) 0.0193(2) Uani 0.492(2) 1 d . . P A 1
O1 O 0.39114(17) 1.0774(2) 0.63454(8) 0.0279(5) Uani 0.492(2) 1 d . . P A 1
O2 O 0.1875(3) 1.1549(7) 0.6298(3) 0.0414(10) Uani 0.492(2) 1 d . . P A 1
O3 O 0.2823(4) 1.0554(6) 0.55582(16) 0.0315(8) Uani 0.492(2) 1 d . . P A 1
C26 C 0.2341(11) 0.8692(10) 0.6269(3) 0.0263(13) Uani 0.492(2) 1 d . U P A 1
F1 F 0.12639(19) 0.8412(3) 0.60799(9) 0.0531(7) Uani 0.492(2) 1 d . . P A 1
F2 F 0.3051(3) 0.7707(5) 0.6112(2) 0.0567(9) Uani 0.492(2) 1 d . . P A 1
F3 F 0.2268(3) 0.8577(4) 0.67623(9) 0.0701(9) Uani 0.492(2) 1 d . . P A 1
S1A S 0.22370(11) 1.06058(8) 0.59673(3) 0.0229(2) Uani 0.508(2) 1 d . . P A 2
O1A O 0.11280(19) 1.0354(3) 0.57186(8) 0.0443(7) Uani 0.508(2) 1 d . . P A 2
O2A O 0.3223(3) 1.0486(7) 0.56529(19) 0.0457(11) Uani 0.508(2) 1 d . . P A 2
O3A O 0.2290(4) 1.1852(6) 0.6297(2) 0.0562(13) Uani 0.508(2) 1 d . . P A 2
C26A C 0.2388(11) 0.9008(12) 0.6374(4) 0.0317(14) Uani 0.508(2) 1 d . U P A 2
F1A F 0.33782(17) 0.9006(3) 0.66477(9) 0.0567(7) Uani 0.508(2) 1 d . . P A 2
F2A F 0.2433(5) 0.7688(6) 0.6096(2) 0.0895(16) Uani 0.508(2) 1 d . . P A 2
F3A F 0.1531(2) 0.8858(4) 0.66801(11) 0.0845(12) Uani 0.508(2) 1 d . . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.3589(15) . ?
N1 C2 1.3795(16) . ?
N1 C4 1.4600(16) . ?
N2 C1 1.3578(15) . ?
N2 C3 1.3760(17) . ?
N2 C5 1.4591(18) . ?
N3 C6 1.3859(15) . ?
N3 C7 1.5067(14) . ?
N3 C14 1.4407(14) . ?
C1 C6 1.4464(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.340(2) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C9 1.5255(16) . ?
C7 C8 1.5362(16) . ?
C7 C10 1.5174(17) . ?
C7 C11 1.5311(16) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.5535(17) . ?
C9 C12 1.5429(17) . ?
C9 C13 1.5296(17) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.4099(15) . ?
C14 C19 1.4207(16) . ?
C15 C16 1.3988(16) . ?
C15 C20 1.5186(16) . ?
C16 H16 0.9500 . ?
C16 C17 1.3852(17) . ?
C17 H17 0.9500 . ?
C17 C18 1.3835(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.3957(17) . ?
C19 C23 1.5261(16) . ?
C20 H20 1.0000 . ?
C20 C21 1.5379(17) . ?
C20 C22 1.5351(17) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.5355(18) . ?
C23 C25 1.5436(18) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
S1 O1 1.437(2) . ?
S1 O2 1.433(5) . ?
S1 O3 1.448(4) . ?
S1 C26 1.846(10) . ?
C26 F1 1.339(11) . ?
C26 F2 1.269(11) . ?
C26 F3 1.328(10) . ?
S1A O1A 1.430(2) . ?
S1A O2A 1.426(5) . ?
S1A O3A 1.414(6) . ?
S1A C26A 1.791(13) . ?
C26A F1A 1.329(12) . ?
C26A F2A 1.387(8) . ?
C26A F3A 1.299(12) . ?

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
C1 N1 C2 109.86(11) . . ?
C1 N1 C4 127.01(10) . . ?
C2 N1 C4 122.93(11) . . ?
C1 N2 C3 109.84(11) . . ?
C1 N2 C5 126.06(11) . . ?
C3 N2 C5 123.95(11) . . ?
C6 N3 C7 107.64(9) . . ?
C6 N3 C14 125.24(9) . . ?
C14 N3 C7 126.45(9) . . ?
N1 C1 C6 126.09(10) . . ?
N2 C1 N1 105.54(10) . . ?
N2 C1 C6 128.36(11) . . ?
N1 C2 H2 126.4 . . ?
C3 C2 N1 107.20(11) . . ?
C3 C2 H2 126.4 . . ?
N2 C3 H3 126.2 . . ?
C2 C3 N2 107.56(11) . . ?
C2 C3 H3 126.2 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C1 124.81(10) . . ?
N3 C6 C9 109.24(9) . . ?
C1 C6 C9 125.45(10) . . ?
N3 C7 C8 100.71(9) . . ?
N3 C7 C10 113.19(10) . . ?
N3 C7 C11 110.48(9) . . ?
C10 C7 C8 113.08(10) . . ?
C10 C7 C11 108.79(10) . . ?
C11 C7 C8 110.42(10) . . ?
C7 C8 H8A 110.2 . . ?
C7 C8 H8B 110.2 . . ?
C7 C8 C9 107.62(9) . . ?
H8A C8 H8B 108.5 . . ?
C9 C8 H8A 110.2 . . ?
C9 C8 H8B 110.2 . . ?
C6 C9 C8 101.74(9) . . ?
C6 C9 C12 107.63(10) . . ?
C6 C9 C13 116.79(10) . . ?
C12 C9 C8 110.33(10) . . ?
C13 C9 C8 111.74(10) . . ?
C13 C9 C12 108.39(10) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N3 120.65(10) . . ?
C15 C14 C19 120.48(10) . . ?
C19 C14 N3 118.83(10) . . ?
C14 C15 C20 123.07(10) . . ?
C16 C15 C14 118.71(10) . . ?
C16 C15 C20 118.22(10) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 C15 121.27(11) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.57(11) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.1 . . ?
C17 C18 C19 121.80(11) . . ?
C19 C18 H18 119.1 . . ?
C14 C19 C23 124.60(11) . . ?
C18 C19 C14 118.12(11) . . ?
C18 C19 C23 117.27(10) . . ?
C15 C20 H20 108.2 . . ?
C15 C20 C21 112.40(10) . . ?
C15 C20 C22 110.53(10) . . ?
C21 C20 H20 108.2 . . ?
C22 C20 H20 108.2 . . ?
C22 C20 C21 109.09(10) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23 108.4 . . ?
C19 C23 C24 113.50(11) . . ?
C19 C23 C25 110.32(10) . . ?
C24 C23 H23 108.4 . . ?
C24 C23 C25 107.73(11) . . ?
C25 C23 H23 108.4 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 S1 O3 114.2(2) . . ?
O1 S1 C26 102.5(4) . . ?
O2 S1 O1 114.9(2) . . ?
O2 S1 O3 116.2(3) . . ?
O2 S1 C26 103.5(4) . . ?
O3 S1 C26 102.9(3) . . ?
F1 C26 S1 109.3(7) . . ?
F2 C26 S1 112.1(8) . . ?
F2 C26 F1 109.5(5) . . ?
F2 C26 F3 109.5(9) . . ?
F3 C26 S1 110.1(4) . . ?
F3 C26 F1 106.3(8) . . ?
O1A S1A C26A 103.2(4) . . ?
O2A S1A O1A 114.5(2) . . ?
O2A S1A C26A 103.6(4) . . ?
O3A S1A O1A 115.8(3) . . ?
O3A S1A O2A 113.9(3) . . ?
O3A S1A C26A 103.6(3) . . ?
F1A C26A S1A 113.7(7) . . ?
F1A C26A F2A 104.5(9) . . ?
F2A C26A S1A 110.1(7) . . ?
F3A C26A S1A 113.8(8) . . ?
F3A C26A F1A 107.1(7) . . ?
F3A C26A F2A 107.0(8) . . ?

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
N1 C1 C6 N3 117.19(14) . . . . ?
N1 C1 C6 C9 -71.82(17) . . . . ?
N1 C2 C3 N2 -0.40(15) . . . . ?
N2 C1 C6 N3 -63.72(18) . . . . ?
N2 C1 C6 C9 107.28(15) . . . . ?
N3 C6 C9 C8 -16.41(12) . . . . ?
N3 C6 C9 C12 99.59(11) . . . . ?
N3 C6 C9 C13 -138.32(11) . . . . ?
N3 C7 C8 C9 25.09(12) . . . . ?
N3 C14 C15 C16 176.25(10) . . . . ?
N3 C14 C15 C20 -4.50(17) . . . . ?
N3 C14 C19 C18 -175.31(10) . . . . ?
N3 C14 C19 C23 5.58(17) . . . . ?
C1 N1 C2 C3 0.16(15) . . . . ?
C1 N2 C3 C2 0.50(15) . . . . ?
C1 C6 C9 C8 171.41(11) . . . . ?
C1 C6 C9 C12 -72.58(14) . . . . ?
C1 C6 C9 C13 49.50(16) . . . . ?
C2 N1 C1 N2 0.14(13) . . . . ?
C2 N1 C1 C6 179.40(11) . . . . ?
C3 N2 C1 N1 -0.39(14) . . . . ?
C3 N2 C1 C6 -179.63(12) . . . . ?
C4 N1 C1 N2 175.05(11) . . . . ?
C4 N1 C1 C6 -5.69(19) . . . . ?
C4 N1 C2 C3 -174.99(12) . . . . ?
C5 N2 C1 N1 175.17(12) . . . . ?
C5 N2 C1 C6 -4.1(2) . . . . ?
C5 N2 C3 C2 -175.18(13) . . . . ?
C6 N3 C7 C8 -36.36(11) . . . . ?
C6 N3 C7 C10 -157.36(10) . . . . ?
C6 N3 C7 C11 80.36(11) . . . . ?
C6 N3 C14 C15 -73.76(15) . . . . ?
C6 N3 C14 C19 103.90(13) . . . . ?
C7 N3 C6 C1 -153.49(11) . . . . ?
C7 N3 C6 C9 34.27(12) . . . . ?
C7 N3 C14 C15 95.71(13) . . . . ?
C7 N3 C14 C19 -86.63(14) . . . . ?
C7 C8 C9 C6 -6.82(12) . . . . ?
C7 C8 C9 C12 -120.83(11) . . . . ?
C7 C8 C9 C13 118.52(11) . . . . ?
C10 C7 C8 C9 146.17(10) . . . . ?
C11 C7 C8 C9 -91.68(11) . . . . ?
C14 N3 C6 C1 17.65(17) . . . . ?
C14 N3 C6 C9 -154.59(10) . . . . ?
C14 N3 C7 C8 152.64(10) . . . . ?
C14 N3 C7 C10 31.64(15) . . . . ?
C14 N3 C7 C11 -90.64(13) . . . . ?
C14 C15 C16 C17 -0.82(17) . . . . ?
C14 C15 C20 C21 125.92(12) . . . . ?
C14 C15 C20 C22 -111.94(12) . . . . ?
C14 C19 C23 C24 -121.90(13) . . . . ?
C14 C19 C23 C25 117.10(13) . . . . ?
C15 C14 C19 C18 2.35(17) . . . . ?
C15 C14 C19 C23 -176.75(11) . . . . ?
C15 C16 C17 C18 1.98(18) . . . . ?
C16 C15 C20 C21 -54.83(14) . . . . ?
C16 C15 C20 C22 67.31(13) . . . . ?
C16 C17 C18 C19 -0.94(19) . . . . ?
C17 C18 C19 C14 -1.20(18) . . . . ?
C17 C18 C19 C23 177.97(11) . . . . ?
C18 C19 C23 C24 58.99(15) . . . . ?
C18 C19 C23 C25 -62.01(15) . . . . ?
C19 C14 C15 C16 -1.37(17) . . . . ?
C19 C14 C15 C20 177.88(10) . . . . ?
C20 C15 C16 C17 179.89(11) . . . . ?
O1 S1 C26 F1 177.3(4) . . . . ?
O1 S1 C26 F2 -61.1(7) . . . . ?
O1 S1 C26 F3 61.0(8) . . . . ?
O2 S1 C26 F1 57.5(6) . . . . ?
O2 S1 C26 F2 179.0(6) . . . . ?
O2 S1 C26 F3 -58.9(9) . . . . ?
O3 S1 C26 F1 -63.9(6) . . . . ?
O3 S1 C26 F2 57.7(7) . . . . ?
O3 S1 C26 F3 179.8(7) . . . . ?
O1A S1A C26A F1A 180.0(5) . . . . ?
O1A S1A C26A F2A 63.1(8) . . . . ?
O1A S1A C26A F3A -57.1(5) . . . . ?
O2A S1A C26A F1A 60.3(6) . . . . ?
O2A S1A C26A F2A -56.6(8) . . . . ?
O2A S1A C26A F3A -176.7(5) . . . . ?
O3A S1A C26A F1A -58.9(7) . . . . ?
O3A S1A C26A F2A -175.9(7) . . . . ?
O3A S1A C26A F3A 64.0(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran, diethyl ether'
_chemical_properties_physical    Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_jm1903
_database_code_depnum_ccdc_archive 'CCDC 1964615'
loop_
_audit_author_name
_audit_author_address
'Frank W. Heinemann'
;Friedrich Alexander Universitaet Erlangen Nuernberg
Germany
;
_audit_update_record             
;
2019-11-08 deposited with the CCDC.	2020-03-30 downloaded from the CCDC.
;
_audit_creation_date             2019-03-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H39 N3, C F3 O3 S'
_chemical_formula_sum            'C26 H39 F3 N3 O3 S'
_chemical_formula_weight         530.66
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.9305(9)
_cell_length_b                   11.6700(7)
_cell_length_c                   16.4062(9)
_cell_angle_alpha                90
_cell_angle_beta                 109.508(2)
_cell_angle_gamma                90
_cell_volume                     2694.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9691
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.50
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.173
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.7196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1223 before and 0.0590 after correction.
The Ratio of minimum to maximum transmission is 0.9647.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0433
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            94277
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.875
_diffrn_reflns_theta_min         2.186
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_source         'ImuS high brilliance micro-focus tube'
_diffrn_radiation_monochromator  'Quazar focussing montel optics'
_diffrn_measurement_device_type  'Bruker Kappa ImuS Duo Photon II CPAD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5782
_reflns_number_total             6421
_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_data_collection       'Bruker APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_computing_structure_solution    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL 6.12 (Bruker AXS, 2002)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.679
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         6421
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0577
_refine_ls_restrained_S_all      1.083
_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)+(0.0374P)²+3.6010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1305
_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. Others
 Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C10A)=Sof(H10D)=Sof(H10E)=Sof(H10F)=
 Sof(C11A)=Sof(H11D)=Sof(H11E)=Sof(H11F)=1-FVAR(1)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C11)=
 Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 C20(H20), C23(H23)
3.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C8A(H8AA,H8AB)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C16(H16), C17(H17), C18(H18)
3.d Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C10A(H10D,H10E,H10F),
 C11A(H11D,H11E,H11F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
N1 N 0.64121(11) 0.23941(14) 0.52294(10) 0.0217(3) Uani 1 1 d . . . . .
N2 N 0.70709(12) 0.11113(14) 0.46649(10) 0.0231(3) Uani 1 1 d . . . . .
N3 N 0.84967(10) 0.31805(12) 0.62271(9) 0.0162(3) Uani 1 1 d . . . . .
C1 C 0.72441(13) 0.21063(15) 0.51170(11) 0.0188(3) Uani 1 1 d . . . . .
C2 C 0.57370(14) 0.15720(18) 0.48600(13) 0.0272(4) Uani 1 1 d . . . . .
H2 H 0.509893 0.156859 0.485502 0.033 Uiso 1 1 calc R . . . .
C3 C 0.61443(15) 0.07782(18) 0.45092(13) 0.0282(4) Uani 1 1 d . . . . .
H3 H 0.584848 0.010917 0.420847 0.034 Uiso 1 1 calc R . . . .
C4 C 0.61712(14) 0.35394(17) 0.54602(13) 0.0250(4) Uani 1 1 d . . . . .
H4A H 0.564137 0.348224 0.568470 0.037 Uiso 1 1 calc GR . . . .
H4B H 0.598686 0.403046 0.494614 0.037 Uiso 1 1 calc GR . . . .
H4C H 0.672430 0.387108 0.590406 0.037 Uiso 1 1 calc GR . . . .
C5 C 0.77262(16) 0.0463(2) 0.43491(16) 0.0357(5) Uani 1 1 d . . . . .
H5A H 0.768839 -0.035211 0.447691 0.054 Uiso 1 1 calc GR . . . .
H5B H 0.837598 0.073783 0.463562 0.054 Uiso 1 1 calc GR . . . .
H5C H 0.755346 0.056938 0.372285 0.054 Uiso 1 1 calc GR . . . .
C6 C 0.81168(13) 0.27647(15) 0.53834(11) 0.0175(3) Uani 1 1 d . . . . .
C7 C 0.90548(14) 0.42658(16) 0.62393(12) 0.0229(4) Uani 1 1 d . . . . .
C8 C 0.9238(4) 0.4178(4) 0.5428(3) 0.0257(10) Uani 0.474(5) 1 d . . P A 1
H8A H 0.986022 0.380188 0.552814 0.031 Uiso 0.474(5) 1 calc R . P A 1
H8B H 0.926916 0.495609 0.519762 0.031 Uiso 0.474(5) 1 calc R . P A 1
C9 C 0.84370(14) 0.34687(16) 0.47475(12) 0.0229(4) Uani 1 1 d . . . . .
C10 C 0.9889(3) 0.4365(4) 0.7061(3) 0.0302(11) Uani 0.474(5) 1 d . . P A 1
H10A H 0.966410 0.435848 0.755788 0.045 Uiso 0.474(5) 1 calc GR . P A 1
H10B H 1.022734 0.508321 0.705651 0.045 Uiso 0.474(5) 1 calc GR . P A 1
H10C H 1.032042 0.371677 0.710453 0.045 Uiso 0.474(5) 1 calc GR . P A 1
C11 C 0.8371(4) 0.5325(4) 0.6236(3) 0.0276(11) Uani 0.474(5) 1 d . . P A 1
H11A H 0.826322 0.536207 0.679261 0.041 Uiso 0.474(5) 1 calc GR . P A 1
H11B H 0.776245 0.522395 0.577019 0.041 Uiso 0.474(5) 1 calc GR . P A 1
H11C H 0.867020 0.603856 0.614295 0.041 Uiso 0.474(5) 1 calc GR . P A 1
C12 C 0.9093(2) 0.2866(3) 0.43482(19) 0.0600(9) Uani 1 1 d . . . . .
H12A H 0.962986 0.252945 0.480720 0.090 Uiso 1 1 calc GR . . . .
H12B H 0.933062 0.342089 0.402090 0.090 Uiso 1 1 calc GR . . . .
H12C H 0.874201 0.225916 0.395903 0.090 Uiso 1 1 calc GR . . . .
C13 C 0.7601(2) 0.3910(4) 0.4003(2) 0.0765(13) Uani 1 1 d . . . . .
H13A H 0.716014 0.431483 0.423079 0.115 Uiso 1 1 calc GR . . . .
H13B H 0.727269 0.326440 0.364541 0.115 Uiso 1 1 calc GR . . . .
H13C H 0.782969 0.443751 0.365068 0.115 Uiso 1 1 calc GR . . . .
C14 C 0.87311(12) 0.24390(15) 0.69830(11) 0.0164(3) Uani 1 1 d . . . . .
C15 C 0.83562(13) 0.26749(15) 0.76488(11) 0.0179(3) Uani 1 1 d . . . . .
C16 C 0.86268(14) 0.19785(16) 0.83856(11) 0.0219(4) Uani 1 1 d . . . . .
H16 H 0.836735 0.212300 0.883132 0.026 Uiso 1 1 calc R . . . .
C17 C 0.92612(14) 0.10872(17) 0.84808(12) 0.0231(4) Uani 1 1 d . . . . .
H17 H 0.943821 0.062782 0.898789 0.028 Uiso 1 1 calc R . . . .
C18 C 0.96363(13) 0.08687(16) 0.78333(12) 0.0219(4) Uani 1 1 d . . . . .
H18 H 1.008152 0.026320 0.790598 0.026 Uiso 1 1 calc R . . . .
C19 C 0.93779(12) 0.15144(15) 0.70750(12) 0.0189(3) Uani 1 1 d . . . . .
C20 C 0.76379(13) 0.36096(16) 0.76164(11) 0.0196(4) Uani 1 1 d . . . . .
H20 H 0.752436 0.405373 0.706981 0.023 Uiso 1 1 calc R . . . .
C21 C 0.66893(15) 0.30762(18) 0.75944(14) 0.0285(4) Uani 1 1 d . . . . .
H21A H 0.620143 0.367422 0.747359 0.043 Uiso 1 1 calc GR . . . .
H21B H 0.676400 0.272301 0.815524 0.043 Uiso 1 1 calc GR . . . .
H21C H 0.649732 0.249127 0.714040 0.043 Uiso 1 1 calc GR . . . .
C22 C 0.79884(16) 0.44489(17) 0.83801(13) 0.0279(4) Uani 1 1 d . . . . .
H22A H 0.753153 0.507765 0.829826 0.042 Uiso 1 1 calc GR . . . .
H22B H 0.860831 0.475875 0.840904 0.042 Uiso 1 1 calc GR . . . .
H22C H 0.804856 0.404528 0.891964 0.042 Uiso 1 1 calc GR . . . .
C23 C 0.98126(14) 0.11546(17) 0.63964(13) 0.0243(4) Uani 1 1 d . . . . .
H23 H 0.953958 0.165209 0.587584 0.029 Uiso 1 1 calc R . . . .
C24 C 0.95591(19) -0.00933(19) 0.61246(15) 0.0369(5) Uani 1 1 d . . . . .
H24A H 0.974748 -0.027054 0.562075 0.055 Uiso 1 1 calc GR . . . .
H24B H 0.887233 -0.020356 0.597579 0.055 Uiso 1 1 calc GR . . . .
H24C H 0.989545 -0.060349 0.660342 0.055 Uiso 1 1 calc GR . . . .
C25 C 1.08987(16) 0.1285(3) 0.67103(17) 0.0467(7) Uani 1 1 d . . . . .
H25A H 1.113282 0.113973 0.622845 0.070 Uiso 1 1 calc GR . . . .
H25B H 1.118507 0.073309 0.717482 0.070 Uiso 1 1 calc GR . . . .
H25C H 1.107107 0.206450 0.692800 0.070 Uiso 1 1 calc GR . . . .
S1 S 0.35217(4) 0.27634(4) 0.57503(3) 0.02992(14) Uani 1 1 d . . . . .
O1 O 0.38626(13) 0.38986(14) 0.56936(11) 0.0401(4) Uani 1 1 d . . . . .
O2 O 0.41807(17) 0.18812(15) 0.57314(14) 0.0555(6) Uani 1 1 d . . . . .
O3 O 0.25643(16) 0.2536(2) 0.52429(13) 0.0662(7) Uani 1 1 d . . . . .
C26 C 0.35211(17) 0.26519(19) 0.68573(14) 0.0318(5) Uani 1 1 d . . . . .
F1 F 0.32228(10) 0.16314(11) 0.70185(8) 0.0359(3) Uani 1 1 d . . . . .
F2 F 0.29686(17) 0.34229(15) 0.70353(13) 0.0719(6) Uani 1 1 d . . . . .
F3 F 0.43969(13) 0.27894(17) 0.74219(10) 0.0641(5) Uani 1 1 d . . . . .
C8A C 0.8735(3) 0.4591(3) 0.5253(2) 0.0217(8) Uani 0.526(5) 1 d . . P A 2
H8AA H 0.819567 0.513445 0.510528 0.026 Uiso 0.526(5) 1 calc R . P A 2
H8AB H 0.926643 0.495211 0.511379 0.026 Uiso 0.526(5) 1 calc R . P A 2
C10A C 1.0171(3) 0.4014(3) 0.6566(3) 0.0258(9) Uani 0.526(5) 1 d . . P A 2
H10D H 1.031404 0.345628 0.618073 0.039 Uiso 0.526(5) 1 calc GR . P A 2
H10E H 1.036670 0.370452 0.715500 0.039 Uiso 0.526(5) 1 calc GR . P A 2
H10F H 1.051586 0.472783 0.656371 0.039 Uiso 0.526(5) 1 calc GR . P A 2
C11A C 0.8893(3) 0.5223(3) 0.6758(3) 0.0266(10) Uani 0.526(5) 1 d . . P A 2
H11D H 0.923644 0.590203 0.666993 0.040 Uiso 0.526(5) 1 calc GR . P A 2
H11E H 0.912298 0.501208 0.737117 0.040 Uiso 0.526(5) 1 calc GR . P A 2
H11F H 0.821175 0.539342 0.657760 0.040 Uiso 0.526(5) 1 calc GR . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.357(2) . ?
N1 C2 1.377(3) . ?
N1 C4 1.466(2) . ?
N2 C1 1.355(2) . ?
N2 C3 1.376(3) . ?
N2 C5 1.462(3) . ?
N3 C6 1.396(2) . ?
N3 C7 1.513(2) . ?
N3 C14 1.456(2) . ?
C1 C6 1.449(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.339(3) . ?
C3 H3 0.9500 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C9 1.525(2) . ?
C7 C8 1.450(4) . ?
C7 C10 1.504(5) . ?
C7 C11 1.602(5) . ?
C7 C8A 1.573(4) . ?
C7 C10A 1.598(4) . ?
C7 C11A 1.473(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.572(5) . ?
C9 C12 1.521(3) . ?
C9 C13 1.516(3) . ?
C9 C8A 1.534(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.411(2) . ?
C14 C19 1.422(2) . ?
C15 C16 1.399(2) . ?
C15 C20 1.518(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(2) . ?
C19 C23 1.523(3) . ?
C20 H20 1.0000 . ?
C20 C21 1.536(3) . ?
C20 C22 1.538(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.533(3) . ?
C23 C25 1.536(3) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
S1 O1 1.4333(16) . ?
S1 O2 1.432(2) . ?
S1 O3 1.418(2) . ?
S1 C26 1.821(2) . ?
C26 F1 1.329(2) . ?
C26 F2 1.318(3) . ?
C26 F3 1.336(3) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 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
C1 N1 C2 109.66(16) . . ?
C1 N1 C4 125.11(16) . . ?
C2 N1 C4 122.83(16) . . ?
C1 N2 C3 109.86(16) . . ?
C1 N2 C5 127.54(17) . . ?
C3 N2 C5 122.57(17) . . ?
C6 N3 C7 110.11(14) . . ?
C6 N3 C14 122.72(14) . . ?
C14 N3 C7 120.78(14) . . ?
N1 C1 C6 126.83(16) . . ?
N2 C1 N1 105.68(16) . . ?
N2 C1 C6 127.40(17) . . ?
N1 C2 H2 126.3 . . ?
C3 C2 N1 107.49(18) . . ?
C3 C2 H2 126.3 . . ?
N2 C3 H3 126.3 . . ?
C2 C3 N2 107.30(18) . . ?
C2 C3 H3 126.3 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N3 C6 C1 120.68(15) . . ?
N3 C6 C9 112.01(15) . . ?
C1 C6 C9 122.36(15) . . ?
N3 C7 C11 107.4(2) . . ?
N3 C7 C8A 102.22(18) . . ?
N3 C7 C10A 111.02(19) . . ?
C8 C7 N3 101.6(2) . . ?
C8 C7 C10 118.3(3) . . ?
C8 C7 C11 111.5(3) . . ?
C10 C7 N3 111.3(2) . . ?
C10 C7 C11 106.3(3) . . ?
C8A C7 C10A 108.3(2) . . ?
C11A C7 N3 116.6(2) . . ?
C11A C7 C8A 111.1(3) . . ?
C11A C7 C10A 107.4(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 C9 110.9(3) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
C6 C9 C8 97.82(19) . . ?
C6 C9 C8A 100.99(18) . . ?
C12 C9 C6 116.09(17) . . ?
C12 C9 C8 95.9(3) . . ?
C12 C9 C8A 121.0(3) . . ?
C13 C9 C6 111.89(18) . . ?
C13 C9 C8 128.3(3) . . ?
C13 C9 C12 106.6(2) . . ?
C13 C9 C8A 99.1(3) . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 N3 119.93(15) . . ?
C15 C14 C19 119.79(16) . . ?
C19 C14 N3 120.19(15) . . ?
C14 C15 C20 124.84(16) . . ?
C16 C15 C14 118.73(17) . . ?
C16 C15 C20 116.38(16) . . ?
C15 C16 H16 119.2 . . ?
C17 C16 C15 121.65(17) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.45(17) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.64(17) . . ?
C19 C18 H18 119.2 . . ?
C14 C19 C23 124.87(16) . . ?
C18 C19 C14 118.72(17) . . ?
C18 C19 C23 116.41(16) . . ?
C15 C20 H20 108.1 . . ?
C15 C20 C21 110.16(15) . . ?
C15 C20 C22 112.64(16) . . ?
C21 C20 H20 108.1 . . ?
C21 C20 C22 109.71(16) . . ?
C22 C20 H20 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23 108.2 . . ?
C19 C23 C24 110.52(16) . . ?
C19 C23 C25 112.79(18) . . ?
C24 C23 H23 108.2 . . ?
C24 C23 C25 108.78(19) . . ?
C25 C23 H23 108.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 S1 C26 104.43(10) . . ?
O2 S1 O1 113.68(11) . . ?
O2 S1 C26 101.51(11) . . ?
O3 S1 O1 116.43(13) . . ?
O3 S1 O2 114.70(15) . . ?
O3 S1 C26 103.65(12) . . ?
F1 C26 S1 111.99(14) . . ?
F1 C26 F3 106.6(2) . . ?
F2 C26 S1 112.40(17) . . ?
F2 C26 F1 106.96(18) . . ?
F2 C26 F3 107.7(2) . . ?
F3 C26 S1 110.89(15) . . ?
C7 C8A H8AA 110.4 . . ?
C7 C8A H8AB 110.4 . . ?
C9 C8A C7 106.5(2) . . ?
C9 C8A H8AA 110.4 . . ?
C9 C8A H8AB 110.4 . . ?
H8AA C8A H8AB 108.6 . . ?
C7 C10A H10D 109.5 . . ?
C7 C10A H10E 109.5 . . ?
C7 C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C7 C11A H11D 109.5 . . ?
C7 C11A H11E 109.5 . . ?
C7 C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?

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
N1 C1 C6 N3 50.3(3) . . . . ?
N1 C1 C6 C9 -102.7(2) . . . . ?
N1 C2 C3 N2 0.1(2) . . . . ?
N2 C1 C6 N3 -133.53(19) . . . . ?
N2 C1 C6 C9 73.4(2) . . . . ?
N3 C6 C9 C8 11.8(3) . . . . ?
N3 C6 C9 C12 112.3(2) . . . . ?
N3 C6 C9 C13 -125.0(2) . . . . ?
N3 C6 C9 C8A -20.5(3) . . . . ?
N3 C7 C8 C9 28.1(4) . . . . ?
N3 C7 C8A C9 -26.2(3) . . . . ?
N3 C14 C15 C16 -177.18(16) . . . . ?
N3 C14 C15 C20 5.5(3) . . . . ?
N3 C14 C19 C18 175.73(16) . . . . ?
N3 C14 C19 C23 -5.0(3) . . . . ?
C1 N1 C2 C3 -0.7(2) . . . . ?
C1 N2 C3 C2 0.4(2) . . . . ?
C1 C6 C9 C8 167.0(2) . . . . ?
C1 C6 C9 C12 -92.5(3) . . . . ?
C1 C6 C9 C13 30.1(3) . . . . ?
C1 C6 C9 C8A 134.7(2) . . . . ?
C2 N1 C1 N2 0.9(2) . . . . ?
C2 N1 C1 C6 177.70(17) . . . . ?
C3 N2 C1 N1 -0.8(2) . . . . ?
C3 N2 C1 C6 -177.58(17) . . . . ?
C4 N1 C1 N2 -161.82(17) . . . . ?
C4 N1 C1 C6 15.0(3) . . . . ?
C4 N1 C2 C3 162.52(18) . . . . ?
C5 N2 C1 N1 177.53(19) . . . . ?
C5 N2 C1 C6 0.8(3) . . . . ?
C5 N2 C3 C2 -178.02(19) . . . . ?
C6 N3 C7 C8 -19.8(3) . . . . ?
C6 N3 C7 C10 -146.7(2) . . . . ?
C6 N3 C7 C11 97.4(2) . . . . ?
C6 N3 C7 C8A 13.5(2) . . . . ?
C6 N3 C7 C10A -101.8(2) . . . . ?
C6 N3 C7 C11A 134.8(3) . . . . ?
C6 N3 C14 C15 -126.23(18) . . . . ?
C6 N3 C14 C19 57.2(2) . . . . ?
C6 C9 C8A C7 28.0(3) . . . . ?
C7 N3 C6 C1 -151.34(16) . . . . ?
C7 N3 C6 C9 4.3(2) . . . . ?
C7 N3 C14 C15 84.6(2) . . . . ?
C7 N3 C14 C19 -91.9(2) . . . . ?
C7 C8 C9 C6 -25.2(4) . . . . ?
C7 C8 C9 C12 -142.6(3) . . . . ?
C7 C8 C9 C13 100.8(4) . . . . ?
C10 C7 C8 C9 150.3(3) . . . . ?
C11 C7 C8 C9 -86.1(4) . . . . ?
C12 C9 C8A C7 -101.8(3) . . . . ?
C13 C9 C8A C7 142.5(2) . . . . ?
C14 N3 C6 C1 56.6(2) . . . . ?
C14 N3 C6 C9 -147.72(16) . . . . ?
C14 N3 C7 C8 132.8(3) . . . . ?
C14 N3 C7 C10 5.9(3) . . . . ?
C14 N3 C7 C11 -110.0(2) . . . . ?
C14 N3 C7 C8A 166.2(2) . . . . ?
C14 N3 C7 C10A 50.9(2) . . . . ?
C14 N3 C7 C11A -72.5(3) . . . . ?
C14 C15 C16 C17 1.2(3) . . . . ?
C14 C15 C20 C21 113.5(2) . . . . ?
C14 C15 C20 C22 -123.68(19) . . . . ?
C14 C19 C23 C24 -121.1(2) . . . . ?
C14 C19 C23 C25 116.9(2) . . . . ?
C15 C14 C19 C18 -0.8(3) . . . . ?
C15 C14 C19 C23 178.43(17) . . . . ?
C15 C16 C17 C18 -0.4(3) . . . . ?
C16 C15 C20 C21 -63.9(2) . . . . ?
C16 C15 C20 C22 59.0(2) . . . . ?
C16 C17 C18 C19 -1.1(3) . . . . ?
C17 C18 C19 C14 1.7(3) . . . . ?
C17 C18 C19 C23 -177.59(18) . . . . ?
C18 C19 C23 C24 58.2(2) . . . . ?
C18 C19 C23 C25 -63.8(2) . . . . ?
C19 C14 C15 C16 -0.6(3) . . . . ?
C19 C14 C15 C20 -177.91(16) . . . . ?
C20 C15 C16 C17 178.77(17) . . . . ?
O1 S1 C26 F1 -179.70(17) . . . . ?
O1 S1 C26 F2 59.86(19) . . . . ?
O1 S1 C26 F3 -60.80(19) . . . . ?
O2 S1 C26 F1 -61.29(19) . . . . ?
O2 S1 C26 F2 178.27(18) . . . . ?
O2 S1 C26 F3 57.61(19) . . . . ?
O3 S1 C26 F1 57.9(2) . . . . ?
O3 S1 C26 F2 -62.5(2) . . . . ?
O3 S1 C26 F3 176.84(19) . . . . ?
C10A C7 C8A C9 91.1(3) . . . . ?
C11A C7 C8A C9 -151.2(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'





#===END OF ALL DATA


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydrofuran, diethyl ether'
_chemical_properties_physical    Moisture-sensitive,Oxygen-sensitive
