# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_240955lt_auto
_database_code_depnum_ccdc_archive 'CCDC 2499871'
loop_
_audit_author_name
_audit_author_address
'Deebakkrishnan Ganesan'
;National Central University
Taiwan
;
_audit_update_record             
;
2025-11-03 deposited with the CCDC.	2026-01-19 downloaded from the CCDC.
;
_audit_creation_date             2024-12-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H19 F10 N O2 S2'
_chemical_formula_sum            'C30 H19 F10 N O2 S2'
_chemical_formula_weight         679.58
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O F S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   21.9217(9)
_cell_length_b                   5.26044(18)
_cell_length_c                   23.2688(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.557(3)
_cell_angle_gamma                90
_cell_volume                     2674.83(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4201
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      70.1560
_cell_measurement_theta_min      3.7850
_shelx_estimated_absorpt_T_max   0.973
_shelx_estimated_absorpt_T_min   0.513
_exptl_absorpt_coefficient_mu    2.753
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.688
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0674
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18812
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.123
_diffrn_reflns_theta_min         3.811
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     61.00  90.00   0.50    5.60    --   55.91  28.00-176.00   58
  2  ω    -95.00 -64.00   0.50    5.60    --  -57.22 -28.00  21.00   62
  3  ω     72.00 109.00   0.50    5.60    --   67.72  28.00-176.00   74
  4  ω   -120.00 -78.00   0.50    5.60    --  -68.40 -28.00  21.00   84
  5  ω   -131.00-106.00   0.50    5.60    --  -77.69 -28.00  21.00   50
  6  ω     89.00 135.00   0.50    5.60    --   83.08  28.00-176.00   92
  7  ω   -107.00 -65.00   0.50    5.60    --  -57.22 -30.00-150.00   84
  8  ω   -108.00 -32.00   0.50    5.60    --  -57.22 -15.00-120.00  152
  9  ω   -101.00 -64.00   0.50    5.60    --  -57.22 -30.00 150.00   74
 10  ω   -114.00 -76.00   0.50    5.60    --  -68.40 -30.00 -30.00   76
 11  ω    -86.00 -56.00   0.50    5.60    --  -77.69 111.00 150.00   60
 12  ω   -124.00 -86.00   0.50    5.60    --  -77.69 -30.00   0.00   76
 13  ω   -130.00 -86.00   0.50    5.60    --  -77.69 -30.00  90.00   88
 14  ω    -90.00 -44.00   0.50    5.60    --  -77.69 111.00-120.00   92
 15  ω   -122.00 -91.00   0.50    5.60    --  -77.69 -30.00-120.00   62
 16  ω    -87.00 -35.00   0.50    5.60    --  -77.69 111.00 -30.00  104
 17  ω   -117.00 -86.00   0.50    5.60    --  -77.69 -30.00 -60.00   62
 18  ω     45.00  91.00   0.50    5.60    --   83.08 -95.00 150.00   92
 19  ω     99.00 124.00   0.50    5.60    --   83.08  30.00-120.00   50
 20  ω     96.00 122.00   0.50    5.60    --   83.08  30.00 120.00   52
 21  ω     41.00  89.00   0.50    5.60    --   83.08 -95.00  60.00   96
 22  ω     43.00  92.00   0.50    5.60    --   83.08 -95.00 -60.00   98
 23  ω     40.00  74.00   0.50    5.60    --   83.08 -95.00-150.00   68
 24  ω     99.00 137.00   0.50    5.60    --   83.08  30.00  90.00   76
 25  ω    103.00 128.00   0.50    5.60    --   83.08  30.00-150.00   50
 26  ω    106.00 131.00   0.50    5.60    --   83.08  30.00 -60.00   50
 27  ω     46.00  86.00   0.50    5.60    --   83.08 -95.00  30.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0422923000
_diffrn_orient_matrix_UB_12      0.0225304000
_diffrn_orient_matrix_UB_13      -0.0495265000
_diffrn_orient_matrix_UB_21      -0.0515865000
_diffrn_orient_matrix_UB_22      -0.1025327000
_diffrn_orient_matrix_UB_23      -0.0426400000
_diffrn_orient_matrix_UB_31      -0.0228267000
_diffrn_orient_matrix_UB_32      0.2733672000
_diffrn_orient_matrix_UB_33      -0.0118631000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3317
_reflns_number_total             5203
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         5203
_refine_ls_number_restraints     266
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0573
_refine_ls_restrained_S_all      1.008
_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)+(0.0632P)²+3.0601P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1487
_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
 C38-C39 \\sim C38-C39A
 with sigma of 0.02
 C44-C39 \\sim C44A-C39A
 with sigma of 0.02
 C44-C45 \\sim C44A-C45A
 with sigma of 0.02
 C41-C40 \\sim C41A-C40A
 with sigma of 0.02
 C41-C42 \\sim C41A-C42A
 with sigma of 0.02
 C43-C42 \\sim C43A-C42A
 with sigma of 0.02
 C39-C40 \\sim C39A-C40A
 with sigma of 0.02
 C38-C44 \\sim C38-C44A
 with sigma of 0.04
 C38-C40 \\sim C38-C40A
 with sigma of 0.04
 C44-C40 \\sim C44A-C40A
 with sigma of 0.04
 C41-C43 \\sim C41A-C43A
 with sigma of 0.04
 C41-C39 \\sim C41A-C39A
 with sigma of 0.04
 C39-C45 \\sim C39A-C45A
 with sigma of 0.04
 C40-C42 \\sim C40A-C42A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C39 \\sim C40 \\sim C41 \\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C39A
\\sim C40A \\sim C41A \\sim C42A \\sim C43A \\sim C44A \\sim C45A: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 C39, C40, C41, C42, C43, C44, C45, C39A, C40A, C41A, C42A, C43A, C44A, C45A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H38C)=Sof(H38D)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40C)=Sof(H40D)=
 Sof(C41A)=Sof(H41C)=Sof(H41D)=Sof(C42A)=Sof(H42C)=Sof(H42D)=Sof(C43A)=
 Sof(H43D)=Sof(H43E)=Sof(H43F)=Sof(C44A)=Sof(H44C)=Sof(H44D)=Sof(C45A)=
 Sof(H45D)=Sof(H45E)=Sof(H45F)=1-FVAR(1)
 Sof(H38A)=Sof(H38B)=Sof(C39)=Sof(H39)=Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(C41)=
 Sof(H41A)=Sof(H41B)=Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(C43)=Sof(H43A)=Sof(H43B)=
 Sof(H43C)=Sof(C44)=Sof(H44A)=Sof(H44B)=Sof(C45)=Sof(H45A)=Sof(H45B)=Sof(H45C)=
 FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C39(H39), C39A(H39A)
6.b Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C38(H38C,H38D), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,
 H42B), C44(H44A,H44B), C40A(H40C,H40D), C41A(H41C,H41D), C42A(H42C,H42D),
 C44A(H44C,H44D)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C8(H8)
6.d Idealised Me refined as rotating group:
 C43(H43A,H43B,H43C), C45(H45A,H45B,H45C), C43A(H43D,H43E,H43F), C45A(H45D,
 H45E,H45F)
;
_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
S10 S 0.87321(4) 0.73460(18) 0.56129(4) 0.0291(2) Uani 1 1 d . . . . .
S13 S 0.81431(4) 0.29675(19) 0.48155(4) 0.0297(2) Uani 1 1 d . . . . .
F20 F 0.85556(11) 0.0687(5) 0.38864(9) 0.0400(6) Uani 1 1 d . . . . .
F21 F 0.86414(10) -0.2622(5) 0.30340(9) 0.0409(6) Uani 1 1 d . . . . .
F22 F 0.67043(10) -0.3237(5) 0.43357(10) 0.0410(6) Uani 1 1 d . . . . .
F23 F 0.68061(10) -0.6496(5) 0.34816(9) 0.0401(6) Uani 1 1 d . . . . .
F24 F 0.77840(10) -0.6344(4) 0.28342(9) 0.0366(6) Uani 1 1 d . . . . .
F31 F 0.97788(10) 1.0003(5) 0.55470(10) 0.0411(6) Uani 1 1 d . . . . .
F32 F 1.05947(11) 1.3717(5) 0.57313(10) 0.0443(6) Uani 1 1 d . . . . .
F33 F 0.87698(10) 1.2818(4) 0.71612(9) 0.0338(5) Uani 1 1 d . . . . .
F34 F 0.95986(10) 1.6450(4) 0.73358(9) 0.0371(6) Uani 1 1 d . . . . .
F35 F 1.05139(10) 1.7005(4) 0.66308(10) 0.0398(6) Uani 1 1 d . . . . .
O36 O 0.73672(13) 0.6786(6) 0.71362(11) 0.0395(7) Uani 1 1 d . . . . .
O37 O 0.66338(13) 0.0162(6) 0.60710(12) 0.0407(7) Uani 1 1 d . . . . .
N5 N 0.70426(14) 0.3590(6) 0.65424(13) 0.0290(7) Uani 1 1 d . . . . .
C1 C 0.76147(17) 0.0522(7) 0.46718(15) 0.0274(8) Uani 1 1 d . . . . .
C2 C 0.72354(17) 0.0330(8) 0.51123(16) 0.0301(9) Uani 1 1 d . . . . .
H2 H 0.691395 -0.087990 0.511496 0.036 Uiso 1 1 calc R U . . .
C3 C 0.73694(17) 0.2114(7) 0.55639(16) 0.0279(8) Uani 1 1 d . . . . .
C4 C 0.70000(18) 0.1910(8) 0.60739(16) 0.0314(9) Uani 1 1 d . . . . .
C6 C 0.74315(17) 0.5639(8) 0.66897(16) 0.0297(9) Uani 1 1 d . . . . .
C7 C 0.79369(17) 0.6512(8) 0.63436(16) 0.0292(9) Uani 1 1 d . . . . .
C8 C 0.83088(17) 0.8511(7) 0.65737(16) 0.0286(9) Uani 1 1 d . . . . .
H8 H 0.824927 0.930402 0.693186 0.034 Uiso 1 1 calc R U . . .
C9 C 0.87684(17) 0.9216(7) 0.62309(15) 0.0264(8) Uani 1 1 d . . . . .
C11 C 0.81120(17) 0.5674(7) 0.58161(16) 0.0281(9) Uani 1 1 d . . . . .
C12 C 0.78454(17) 0.3705(7) 0.54607(15) 0.0257(8) Uani 1 1 d . . . . .
C14 C 0.76306(17) -0.1117(7) 0.41615(16) 0.0278(9) Uani 1 1 d . . . . .
C15 C 0.81087(18) -0.1070(7) 0.38003(16) 0.0305(9) Uani 1 1 d . . . . .
C16 C 0.81592(18) -0.2773(8) 0.33575(16) 0.0327(9) Uani 1 1 d . . . . .
C17 C 0.77278(18) -0.4626(8) 0.32476(15) 0.0300(9) Uani 1 1 d . . . . .
C18 C 0.72353(18) -0.4699(8) 0.35828(17) 0.0327(9) Uani 1 1 d . . . . .
C19 C 0.71941(18) -0.2981(8) 0.40247(16) 0.0310(9) Uani 1 1 d . . . . .
C25 C 0.92296(17) 1.1216(7) 0.63397(16) 0.0293(9) Uani 1 1 d . . . . .
C26 C 0.97157(18) 1.1585(8) 0.59962(16) 0.0315(9) Uani 1 1 d . . . . .
C27 C 1.01400(18) 1.3493(8) 0.60806(17) 0.0318(9) Uani 1 1 d . . . . .
C28 C 1.01073(18) 1.5143(8) 0.65340(17) 0.0316(9) Uani 1 1 d . . . . .
C29 C 0.96342(18) 1.4850(8) 0.68887(16) 0.0309(9) Uani 1 1 d . . . . .
C30 C 0.92118(17) 1.2950(8) 0.67932(16) 0.0283(9) Uani 1 1 d . . . . .
C38 C 0.65955(19) 0.3100(8) 0.69814(17) 0.0379(10) Uani 1 1 d D . . . .
H38A H 0.680212 0.328251 0.737325 0.045 Uiso 0.678(6) 1 calc R U P A 1
H38B H 0.643840 0.134012 0.693941 0.045 Uiso 0.678(6) 1 calc R U P A 1
H38C H 0.665302 0.130714 0.710306 0.045 Uiso 0.322(6) 1 calc R U P A 2
H38D H 0.672652 0.415698 0.732106 0.045 Uiso 0.322(6) 1 calc R U P A 2
C39 C 0.6046(3) 0.5038(13) 0.6901(2) 0.0305(13) Uani 0.678(6) 1 d D U P A 1
H39 H 0.622068 0.678866 0.688062 0.037 Uiso 0.678(6) 1 calc R U P A 1
C40 C 0.5626(3) 0.4592(14) 0.6353(3) 0.0383(15) Uani 0.678(6) 1 d D U P A 1
H40A H 0.588234 0.438628 0.602425 0.046 Uiso 0.678(6) 1 calc R U P A 1
H40B H 0.540031 0.298298 0.639563 0.046 Uiso 0.678(6) 1 calc R U P A 1
C41 C 0.5166(4) 0.6716(16) 0.6212(4) 0.0417(19) Uani 0.678(6) 1 d D U P A 1
H41A H 0.488303 0.681905 0.652236 0.050 Uiso 0.678(6) 1 calc R U P A 1
H41B H 0.538740 0.835451 0.620235 0.050 Uiso 0.678(6) 1 calc R U P A 1
C42 C 0.4799(4) 0.6319(17) 0.5641(3) 0.0566(19) Uani 0.678(6) 1 d D U P A 1
H42A H 0.458456 0.466472 0.565021 0.068 Uiso 0.678(6) 1 calc R U P A 1
H42B H 0.508355 0.623334 0.533178 0.068 Uiso 0.678(6) 1 calc R U P A 1
C43 C 0.4326(7) 0.841(5) 0.5491(10) 0.059(3) Uani 0.678(6) 1 d D U P A 1
H43A H 0.413338 0.812585 0.510192 0.088 Uiso 0.678(6) 1 calc R U P A 1
H43B H 0.452888 1.007142 0.550782 0.088 Uiso 0.678(6) 1 calc R U P A 1
H43C H 0.401188 0.837260 0.576876 0.088 Uiso 0.678(6) 1 calc R U P A 1
C44 C 0.5696(5) 0.4870(16) 0.7448(4) 0.0356(18) Uani 0.678(6) 1 d D U P A 1
H44A H 0.527344 0.549207 0.735572 0.043 Uiso 0.678(6) 1 calc R U P A 1
H44B H 0.567037 0.306352 0.756282 0.043 Uiso 0.678(6) 1 calc R U P A 1
C45 C 0.5990(5) 0.6399(18) 0.7960(3) 0.042(2) Uani 0.678(6) 1 d D U P A 1
H45A H 0.599275 0.820734 0.785924 0.063 Uiso 0.678(6) 1 calc R U P A 1
H45B H 0.641071 0.581273 0.805139 0.063 Uiso 0.678(6) 1 calc R U P A 1
H45C H 0.575338 0.615100 0.829559 0.063 Uiso 0.678(6) 1 calc R U P A 1
C39A C 0.5938(5) 0.348(3) 0.6870(5) 0.037(2) Uani 0.322(6) 1 d D U P A 2
H39A H 0.575059 0.185843 0.671950 0.045 Uiso 0.322(6) 1 calc R U P A 2
C40A C 0.5827(6) 0.553(3) 0.6409(6) 0.039(2) Uani 0.322(6) 1 d D U P A 2
H40C H 0.600395 0.714755 0.655901 0.046 Uiso 0.322(6) 1 calc R U P A 2
H40D H 0.604441 0.504281 0.606814 0.046 Uiso 0.322(6) 1 calc R U P A 2
C41A C 0.5156(8) 0.595(4) 0.6218(9) 0.043(3) Uani 0.322(6) 1 d D U P A 2
H41C H 0.496582 0.429980 0.610317 0.051 Uiso 0.322(6) 1 calc R U P A 2
H41D H 0.494491 0.662016 0.654632 0.051 Uiso 0.322(6) 1 calc R U P A 2
C42A C 0.5072(7) 0.778(3) 0.5720(6) 0.046(2) Uani 0.322(6) 1 d D U P A 2
H42C H 0.532530 0.720453 0.541086 0.055 Uiso 0.322(6) 1 calc R U P A 2
H42D H 0.522300 0.947309 0.585033 0.055 Uiso 0.322(6) 1 calc R U P A 2
C43A C 0.4404(14) 0.802(10) 0.547(2) 0.052(5) Uani 0.322(6) 1 d D U P A 2
H43D H 0.438334 0.916996 0.513809 0.078 Uiso 0.322(6) 1 calc R U P A 2
H43E H 0.415562 0.871542 0.576659 0.078 Uiso 0.322(6) 1 calc R U P A 2
H43F H 0.424763 0.634720 0.535050 0.078 Uiso 0.322(6) 1 calc R U P A 2
C44A C 0.5666(11) 0.414(4) 0.7440(8) 0.035(3) Uani 0.322(6) 1 d D U P A 2
H44C H 0.576309 0.274460 0.771702 0.042 Uiso 0.322(6) 1 calc R U P A 2
H44D H 0.521545 0.422462 0.736908 0.042 Uiso 0.322(6) 1 calc R U P A 2
C45A C 0.5891(9) 0.666(4) 0.7723(7) 0.039(4) Uani 0.322(6) 1 d D U P A 2
H45D H 0.572050 0.809235 0.749435 0.058 Uiso 0.322(6) 1 calc R U P A 2
H45E H 0.633886 0.672419 0.774089 0.058 Uiso 0.322(6) 1 calc R U P A 2
H45F H 0.575652 0.675871 0.811427 0.058 Uiso 0.322(6) 1 calc R U 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
S10 C9 1.739(4) . ?
S10 C11 1.717(4) . ?
S13 C1 1.745(4) . ?
S13 C12 1.728(3) . ?
F20 C15 1.350(4) . ?
F21 C16 1.348(4) . ?
F22 C19 1.348(4) . ?
F23 C18 1.341(4) . ?
F24 C17 1.333(4) . ?
F31 C26 1.352(4) . ?
F32 C27 1.340(4) . ?
F33 C30 1.345(4) . ?
F34 C29 1.346(4) . ?
F35 C28 1.332(4) . ?
O36 C6 1.219(4) . ?
O37 C4 1.220(5) . ?
N5 C4 1.401(5) . ?
N5 C6 1.400(5) . ?
N5 C38 1.493(4) . ?
C1 C2 1.374(5) . ?
C1 C14 1.470(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.422(5) . ?
C3 C4 1.493(5) . ?
C3 C12 1.374(5) . ?
C6 C7 1.493(5) . ?
C7 C8 1.410(6) . ?
C7 C11 1.387(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(5) . ?
C9 C25 1.467(5) . ?
C11 C12 1.422(5) . ?
C14 C15 1.395(5) . ?
C14 C19 1.389(5) . ?
C15 C16 1.376(5) . ?
C16 C17 1.368(6) . ?
C17 C18 1.382(5) . ?
C18 C19 1.377(5) . ?
C25 C26 1.396(5) . ?
C25 C30 1.398(5) . ?
C26 C27 1.372(6) . ?
C27 C28 1.372(5) . ?
C28 C29 1.384(5) . ?
C29 C30 1.369(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 H38C 0.9900 . ?
C38 H38D 0.9900 . ?
C38 C39 1.578(7) . ?
C38 C39A 1.457(12) . ?
C39 H39 1.0000 . ?
C39 C40 1.529(8) . ?
C39 C44 1.540(8) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.523(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.514(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.533(14) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.536(9) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C39A H39A 1.0000 . ?
C39A C40A 1.524(14) . ?
C39A C44A 1.538(13) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C40A C41A 1.516(15) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C41A C42A 1.506(15) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C42A C43A 1.54(2) . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C44A C45A 1.541(16) . ?
C45A H45D 0.9800 . ?
C45A H45E 0.9800 . ?
C45A H45F 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
C11 S10 C9 92.71(18) . . ?
C12 S13 C1 92.35(18) . . ?
C4 N5 C38 114.6(3) . . ?
C6 N5 C4 132.7(3) . . ?
C6 N5 C38 112.7(3) . . ?
C2 C1 S13 110.1(3) . . ?
C2 C1 C14 127.9(4) . . ?
C14 C1 S13 121.9(3) . . ?
C1 C2 H2 123.2 . . ?
C1 C2 C3 113.6(4) . . ?
C3 C2 H2 123.2 . . ?
C2 C3 C4 116.5(3) . . ?
C12 C3 C2 112.8(3) . . ?
C12 C3 C4 130.6(4) . . ?
O37 C4 N5 118.9(3) . . ?
O37 C4 C3 116.6(4) . . ?
N5 C4 C3 124.5(3) . . ?
O36 C6 N5 118.7(3) . . ?
O36 C6 C7 116.6(4) . . ?
N5 C6 C7 124.6(3) . . ?
C8 C7 C6 117.1(3) . . ?
C11 C7 C6 130.5(4) . . ?
C11 C7 C8 112.4(3) . . ?
C7 C8 H8 123.0 . . ?
C9 C8 C7 114.0(3) . . ?
C9 C8 H8 123.0 . . ?
C8 C9 S10 109.7(3) . . ?
C8 C9 C25 128.0(3) . . ?
C25 C9 S10 122.3(3) . . ?
C7 C11 S10 111.2(3) . . ?
C7 C11 C12 128.1(3) . . ?
C12 C11 S10 120.7(3) . . ?
C3 C12 S13 111.1(3) . . ?
C3 C12 C11 128.7(3) . . ?
C11 C12 S13 120.2(3) . . ?
C15 C14 C1 122.9(4) . . ?
C19 C14 C1 122.6(3) . . ?
C19 C14 C15 114.3(3) . . ?
F20 C15 C14 119.6(3) . . ?
F20 C15 C16 117.1(3) . . ?
C16 C15 C14 123.3(4) . . ?
F21 C16 C15 119.5(4) . . ?
F21 C16 C17 119.9(3) . . ?
C17 C16 C15 120.5(3) . . ?
F24 C17 C16 121.1(3) . . ?
F24 C17 C18 120.6(4) . . ?
C16 C17 C18 118.3(4) . . ?
F23 C18 C17 119.3(3) . . ?
F23 C18 C19 120.4(3) . . ?
C19 C18 C17 120.2(4) . . ?
F22 C19 C14 120.7(3) . . ?
F22 C19 C18 115.9(3) . . ?
C18 C19 C14 123.3(3) . . ?
C26 C25 C9 123.2(3) . . ?
C26 C25 C30 114.2(4) . . ?
C30 C25 C9 122.6(3) . . ?
F31 C26 C25 119.2(4) . . ?
F31 C26 C27 116.8(3) . . ?
C27 C26 C25 124.0(4) . . ?
F32 C27 C26 120.4(3) . . ?
F32 C27 C28 119.8(3) . . ?
C28 C27 C26 119.8(3) . . ?
F35 C28 C27 121.3(3) . . ?
F35 C28 C29 120.3(4) . . ?
C27 C28 C29 118.4(4) . . ?
F34 C29 C28 118.9(4) . . ?
F34 C29 C30 120.2(3) . . ?
C30 C29 C28 120.9(4) . . ?
F33 C30 C25 120.8(3) . . ?
F33 C30 C29 116.5(3) . . ?
C29 C30 C25 122.7(3) . . ?
N5 C38 H38A 109.6 . . ?
N5 C38 H38B 109.6 . . ?
N5 C38 H38C 106.5 . . ?
N5 C38 H38D 106.5 . . ?
N5 C38 C39 110.1(4) . . ?
H38A C38 H38B 108.2 . . ?
H38C C38 H38D 106.5 . . ?
C39 C38 H38A 109.6 . . ?
C39 C38 H38B 109.6 . . ?
C39A C38 N5 123.2(6) . . ?
C39A C38 H38C 106.5 . . ?
C39A C38 H38D 106.5 . . ?
C38 C39 H39 108.0 . . ?
C40 C39 C38 113.8(5) . . ?
C40 C39 H39 108.0 . . ?
C40 C39 C44 111.9(6) . . ?
C44 C39 C38 106.9(6) . . ?
C44 C39 H39 108.0 . . ?
C39 C40 H40A 108.7 . . ?
C39 C40 H40B 108.7 . . ?
H40A C40 H40B 107.6 . . ?
C41 C40 C39 114.3(7) . . ?
C41 C40 H40A 108.7 . . ?
C41 C40 H40B 108.7 . . ?
C40 C41 H41A 109.1 . . ?
C40 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 C40 112.6(7) . . ?
C42 C41 H41A 109.1 . . ?
C42 C41 H41B 109.1 . . ?
C41 C42 H42A 108.8 . . ?
C41 C42 H42B 108.8 . . ?
C41 C42 C43 113.8(11) . . ?
H42A C42 H42B 107.7 . . ?
C43 C42 H42A 108.8 . . ?
C43 C42 H42B 108.8 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C39 C44 H44A 108.8 . . ?
C39 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C45 C44 C39 113.9(7) . . ?
C45 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C38 C39A H39A 108.5 . . ?
C38 C39A C40A 108.9(10) . . ?
C38 C39A C44A 108.8(12) . . ?
C40A C39A H39A 108.5 . . ?
C40A C39A C44A 113.4(13) . . ?
C44A C39A H39A 108.5 . . ?
C39A C40A H40C 108.7 . . ?
C39A C40A H40D 108.7 . . ?
H40C C40A H40D 107.6 . . ?
C41A C40A C39A 114.0(12) . . ?
C41A C40A H40C 108.7 . . ?
C41A C40A H40D 108.7 . . ?
C40A C41A H41C 109.2 . . ?
C40A C41A H41D 109.2 . . ?
H41C C41A H41D 107.9 . . ?
C42A C41A C40A 112.0(14) . . ?
C42A C41A H41C 109.2 . . ?
C42A C41A H41D 109.2 . . ?
C41A C42A H42C 108.9 . . ?
C41A C42A H42D 108.9 . . ?
C41A C42A C43A 113(2) . . ?
H42C C42A H42D 107.7 . . ?
C43A C42A H42C 108.9 . . ?
C43A C42A H42D 108.9 . . ?
C42A C43A H43D 109.5 . . ?
C42A C43A H43E 109.5 . . ?
C42A C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C39A C44A H44C 108.4 . . ?
C39A C44A H44D 108.4 . . ?
C39A C44A C45A 115.5(13) . . ?
H44C C44A H44D 107.5 . . ?
C45A C44A H44C 108.4 . . ?
C45A C44A H44D 108.4 . . ?
C44A C45A H45D 109.5 . . ?
C44A C45A H45E 109.5 . . ?
C44A C45A H45F 109.5 . . ?
H45D C45A H45E 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 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
S10 C9 C25 C26 -7.8(6) . . . . ?
S10 C9 C25 C30 171.1(3) . . . . ?
S10 C11 C12 S13 -0.1(5) . . . . ?
S10 C11 C12 C3 177.0(3) . . . . ?
S13 C1 C2 C3 -0.5(4) . . . . ?
S13 C1 C14 C15 8.7(5) . . . . ?
S13 C1 C14 C19 -176.5(3) . . . . ?
F20 C15 C16 F21 -0.1(6) . . . . ?
F20 C15 C16 C17 179.3(4) . . . . ?
F21 C16 C17 F24 1.9(6) . . . . ?
F21 C16 C17 C18 -179.1(4) . . . . ?
F23 C18 C19 F22 -0.2(6) . . . . ?
F23 C18 C19 C14 178.3(4) . . . . ?
F24 C17 C18 F23 -1.2(6) . . . . ?
F24 C17 C18 C19 177.3(4) . . . . ?
F31 C26 C27 F32 -0.7(6) . . . . ?
F31 C26 C27 C28 -179.1(4) . . . . ?
F32 C27 C28 F35 1.2(6) . . . . ?
F32 C27 C28 C29 -179.6(4) . . . . ?
F34 C29 C30 F33 0.7(6) . . . . ?
F34 C29 C30 C25 -179.3(4) . . . . ?
F35 C28 C29 F34 -1.0(6) . . . . ?
F35 C28 C29 C30 179.8(4) . . . . ?
O36 C6 C7 C8 2.4(5) . . . . ?
O36 C6 C7 C11 -177.6(4) . . . . ?
N5 C6 C7 C8 -176.2(4) . . . . ?
N5 C6 C7 C11 3.8(7) . . . . ?
N5 C38 C39 C40 69.7(6) . . . . ?
N5 C38 C39 C44 -166.2(5) . . . . ?
N5 C38 C39A C40A -27.3(15) . . . . ?
N5 C38 C39A C44A -151.4(9) . . . . ?
C1 S13 C12 C3 1.0(3) . . . . ?
C1 S13 C12 C11 178.6(3) . . . . ?
C1 C2 C3 C4 -176.4(3) . . . . ?
C1 C2 C3 C12 1.2(5) . . . . ?
C1 C14 C15 F20 -5.8(6) . . . . ?
C1 C14 C15 C16 173.1(4) . . . . ?
C1 C14 C19 F22 5.1(6) . . . . ?
C1 C14 C19 C18 -173.2(4) . . . . ?
C2 C1 C14 C15 -166.9(4) . . . . ?
C2 C1 C14 C19 7.9(6) . . . . ?
C2 C3 C4 O37 3.1(6) . . . . ?
C2 C3 C4 N5 -176.0(4) . . . . ?
C2 C3 C12 S13 -1.4(4) . . . . ?
C2 C3 C12 C11 -178.8(4) . . . . ?
C4 N5 C6 O36 -179.5(4) . . . . ?
C4 N5 C6 C7 -0.9(7) . . . . ?
C4 N5 C38 C39 -101.4(4) . . . . ?
C4 N5 C38 C39A -68.2(9) . . . . ?
C4 C3 C12 S13 175.7(3) . . . . ?
C4 C3 C12 C11 -1.6(7) . . . . ?
C6 N5 C4 O37 175.5(4) . . . . ?
C6 N5 C4 C3 -5.3(7) . . . . ?
C6 N5 C38 C39 79.6(4) . . . . ?
C6 N5 C38 C39A 112.9(8) . . . . ?
C6 C7 C8 C9 179.8(3) . . . . ?
C6 C7 C11 S10 -179.8(3) . . . . ?
C6 C7 C11 C12 -0.1(7) . . . . ?
C7 C8 C9 S10 0.0(4) . . . . ?
C7 C8 C9 C25 179.7(4) . . . . ?
C7 C11 C12 S13 -179.8(3) . . . . ?
C7 C11 C12 C3 -2.6(7) . . . . ?
C8 C7 C11 S10 0.3(4) . . . . ?
C8 C7 C11 C12 179.9(4) . . . . ?
C8 C9 C25 C26 172.6(4) . . . . ?
C8 C9 C25 C30 -8.5(6) . . . . ?
C9 S10 C11 C7 -0.2(3) . . . . ?
C9 S10 C11 C12 -179.9(3) . . . . ?
C9 C25 C26 F31 -1.5(6) . . . . ?
C9 C25 C26 C27 177.9(4) . . . . ?
C9 C25 C30 F33 1.4(6) . . . . ?
C9 C25 C30 C29 -178.6(4) . . . . ?
C11 S10 C9 C8 0.1(3) . . . . ?
C11 S10 C9 C25 -179.6(3) . . . . ?
C11 C7 C8 C9 -0.2(5) . . . . ?
C12 S13 C1 C2 -0.3(3) . . . . ?
C12 S13 C1 C14 -176.7(3) . . . . ?
C12 C3 C4 O37 -174.0(4) . . . . ?
C12 C3 C4 N5 6.9(7) . . . . ?
C14 C1 C2 C3 175.6(4) . . . . ?
C14 C15 C16 F21 -178.9(4) . . . . ?
C14 C15 C16 C17 0.5(7) . . . . ?
C15 C14 C19 F22 -179.6(4) . . . . ?
C15 C14 C19 C18 2.0(6) . . . . ?
C15 C16 C17 F24 -177.4(4) . . . . ?
C15 C16 C17 C18 1.5(6) . . . . ?
C16 C17 C18 F23 179.8(4) . . . . ?
C16 C17 C18 C19 -1.7(6) . . . . ?
C17 C18 C19 F22 -178.6(4) . . . . ?
C17 C18 C19 C14 -0.1(7) . . . . ?
C19 C14 C15 F20 179.0(3) . . . . ?
C19 C14 C15 C16 -2.2(6) . . . . ?
C25 C26 C27 F32 179.9(4) . . . . ?
C25 C26 C27 C28 1.6(7) . . . . ?
C26 C25 C30 F33 -179.7(3) . . . . ?
C26 C25 C30 C29 0.3(6) . . . . ?
C26 C27 C28 F35 179.5(4) . . . . ?
C26 C27 C28 C29 -1.2(6) . . . . ?
C27 C28 C29 F34 179.8(4) . . . . ?
C27 C28 C29 C30 0.5(6) . . . . ?
C28 C29 C30 F33 179.9(4) . . . . ?
C28 C29 C30 C25 -0.1(6) . . . . ?
C30 C25 C26 F31 179.6(3) . . . . ?
C30 C25 C26 C27 -1.0(6) . . . . ?
C38 N5 C4 O37 -3.2(5) . . . . ?
C38 N5 C4 C3 175.9(4) . . . . ?
C38 N5 C6 O36 -0.7(5) . . . . ?
C38 N5 C6 C7 177.8(4) . . . . ?
C38 C39 C40 C41 -169.4(6) . . . . ?
C38 C39 C44 C45 80.7(8) . . . . ?
C38 C39A C40A C41A 175.2(15) . . . . ?
C38 C39A C44A C45A 64(2) . . . . ?
C39 C40 C41 C42 174.9(7) . . . . ?
C40 C39 C44 C45 -154.1(8) . . . . ?
C40 C41 C42 C43 179.2(12) . . . . ?
C44 C39 C40 C41 69.3(9) . . . . ?
C39A C40A C41A C42A -174.0(15) . . . . ?
C40A C39A C44A C45A -57(2) . . . . ?
C40A C41A C42A C43A 174(3) . . . . ?
C44A C39A C40A C41A -63(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.327
_oxdiff_exptl_absorpt_empirical_full_min 0.580
####################################################################### 
# 
# 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_2508004lt_auto
_database_code_depnum_ccdc_archive 'CCDC 2499872'
loop_
_audit_author_name
_audit_author_address
'Deebakkrishnan Ganesan'
;National Central University
Taiwan
;
_audit_update_record             
;
2025-11-03 deposited with the CCDC.	2026-01-19 downloaded from the CCDC.
;
_audit_creation_date             2025-08-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H35 F10 N O2 S2'
_chemical_formula_sum            'C38 H35 F10 N O2 S2'
_chemical_formula_weight         791.79
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   28.1941(13)
_cell_length_b                   5.2713(3)
_cell_length_c                   24.0617(11)
_cell_angle_alpha                90
_cell_angle_beta                 102.298(5)
_cell_angle_gamma                90
_cell_volume                     3494.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6484
_cell_measurement_temperature    100.00(15)
_cell_measurement_theta_max      70.2010
_cell_measurement_theta_min      3.1900
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.541
_exptl_absorpt_coefficient_mu    2.191
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.44.113a (Rigaku Oxford Diffraction, 2025)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            24992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.241
_diffrn_reflns_theta_min         3.209
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(15)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     47.00 110.00   0.30   12.69    --   55.91  23.00 -86.00  210
  2  ω    -72.00 -45.00   0.30   12.69    --  -57.23 -23.00 108.00   90
  3  ω   -102.00 -75.00   0.30   12.69    --  -57.23 -23.00 108.00   90
  4  ω     80.00 117.80   0.30   12.69    --   67.75  23.00 -86.00  126
  5  ω   -127.00 -70.00   0.30   12.69    --  -77.76 -23.00 108.00  190
  6  ω     78.00 135.00   0.30   12.69    --   83.07  23.00 -86.00  190
  7  ω     62.00 101.00   0.30   12.69    --   55.91  30.00  30.00  130
  8  ω     13.00  61.00   0.30   12.69    --   55.91 -95.00 120.00  160
  9  ω   -105.00 -79.20   0.30   12.69    --  -57.23 -30.00 -90.00   86
 10  ω   -111.00 -85.50   0.30   12.69    --  -57.23 -30.00-180.00   85
 11  ω   -110.00 -72.20   0.30   12.69    --  -57.23 -30.00   0.00  126
 12  ω   -100.00 -59.80   0.30   12.69    --  -68.42 -23.00 108.00  134
 13  ω   -132.00 -84.00   0.30   12.69    --  -77.76 -30.00  90.00  160
 14  ω   -128.00-101.00   0.30   12.69    --  -77.76 -30.00  60.00   90
 15  ω    -92.00 -32.90   0.30   12.69    --  -77.76 111.00 -30.00  197
 16  ω   -130.00 -88.90   0.30   12.69    --  -77.76 -30.00  30.00  137
 17  ω   -131.00 -93.20   0.30   12.69    --  -77.76 -30.00   0.00  126
 18  ω    -86.00 -26.90   0.30   12.69    --  -77.76 111.00 -90.00  197
 19  ω     98.00 132.20   0.30   12.69    --   83.07  30.00 120.00  114
 20  ω     89.00 126.80   0.30   12.69    --   83.07  30.00   0.00  126
 21  ω     41.00  71.00   0.30   12.69    --   83.07 -95.00 -90.00  100
 22  ω     90.00 115.20   0.30   12.69    --   83.07  30.00 -60.00   84
 23  ω     89.00 137.00   0.30   12.69    --   83.07  30.00-150.00  160
 24  ω     92.00 117.20   0.30   12.69    --   83.07  30.00  30.00   84
 25  ω     49.00  80.20   0.30   12.69    --   83.07 -95.00  30.00  104
 26  ω     58.00  91.00   0.30   12.69    --   83.07-111.00  90.00  110
 27  ω     59.00  84.20   0.30   12.69    --   83.07 -95.00 120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0210459000
_diffrn_orient_matrix_UB_12      0.0862047000
_diffrn_orient_matrix_UB_13      0.0614763000
_diffrn_orient_matrix_UB_21      0.0508443000
_diffrn_orient_matrix_UB_22      0.0187318000
_diffrn_orient_matrix_UB_23      -0.0136445000
_diffrn_orient_matrix_UB_31      -0.0098012000
_diffrn_orient_matrix_UB_32      0.2787630000
_diffrn_orient_matrix_UB_33      -0.0181098000
_diffrn_oxdiff_digest_hkl        
;
43cee40e6293d18814dd0d7a4af378a72afd23
;
_diffrn_oxdiff_digest_od_ed      
;

;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4466
_reflns_number_total             6766
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.44.113a (Rigaku OD, 2025)'
_computing_data_collection       'CrysAlisPro 1.171.44.113a (Rigaku OD, 2025)'
_computing_data_reduction        'CrysAlisPro 1.171.44.113a (Rigaku OD, 2025)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.698
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         6766
_refine_ls_number_restraints     442
_refine_ls_R_factor_all          0.1047
_refine_ls_R_factor_gt           0.0768
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1602P)²+0.6176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2262
_refine_ls_wR_factor_ref         0.2492
_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
 C32-C31 = C32A-C31A
 1.54 with sigma of 0.02
 C36A-C35A = C36-C35
 1.54 with sigma of 0.02
 C35-C34 = C35A-C34A
 1.54 with sigma of 0.02
 C31A-C30A = C31-C30
 1.54 with sigma of 0.02
 C30A-C32A
 2.5 with sigma of 0.04
 C30-C32
 2.5 with sigma of 0.04
 C23-C24 \\sim C23-C24A
 with sigma of 0.02
 C31-C32 \\sim C31A-C32A
 with sigma of 0.02
 C30-C32 \\sim C30A-C32A
 with sigma of 0.04
 C24-C25 \\sim C24A-C25A
 with sigma of 0.02
 C24-C33 \\sim C24A-C33A
 with sigma of 0.02
 C25-C26 \\sim C25A-C26A
 with sigma of 0.02
 C26-C27 \\sim C26A-C27A
 with sigma of 0.02
 C27-C28 \\sim C27A-C28A
 with sigma of 0.02
 C28-C29 \\sim C28A-C29A
 with sigma of 0.02
 C29-C30 \\sim C29A-C30A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C33-C34 \\sim C33A-C34A
 with sigma of 0.02
 C34-C35 \\sim C34A-C35A
 with sigma of 0.02
 C35-C36 \\sim C35A-C36A
 with sigma of 0.02
 C36-C37 \\sim C36A-C37A
 with sigma of 0.02
 C37-C38 \\sim C37A-C38A
 with sigma of 0.02
 C23-C25 \\sim C23-C25A
 with sigma of 0.04
 C23-C33 \\sim C23-C33A
 with sigma of 0.04
 C24-C26 \\sim C24A-C26A
 with sigma of 0.04
 C24-C34 \\sim C24A-C34A
 with sigma of 0.04
 C25-C27 \\sim C25A-C27A
 with sigma of 0.04
 C25-C33 \\sim C25A-C33A
 with sigma of 0.04
 C26-C28 \\sim C26A-C28A
 with sigma of 0.04
 C27-C29 \\sim C27A-C29A
 with sigma of 0.04
 C28-C30 \\sim C28A-C30A
 with sigma of 0.04
 C29-C31 \\sim C29A-C31A
 with sigma of 0.04
 C33-C35 \\sim C33A-C35A
 with sigma of 0.04
 C34-C36 \\sim C34A-C36A
 with sigma of 0.04
 C35-C37 \\sim C35A-C37A
 with sigma of 0.04
 C36-C38 \\sim C36A-C38A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim
C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C24A
\\sim C25A \\sim C26A \\sim C27A \\sim C28A \\sim C29A \\sim C30A \\sim C31A
\\sim C32A \\sim C33A \\sim C34A \\sim C35A \\sim C36A \\sim C37A \\sim C38A:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(H23C)=Sof(H23D)=Sof(C24A)=Sof(H24A)=Sof(C25A)=Sof(H25C)=Sof(H25D)=
 Sof(C26A)=Sof(H26C)=Sof(H26D)=Sof(C27A)=Sof(H27C)=Sof(H27D)=Sof(C28A)=
 Sof(H28C)=Sof(H28D)=Sof(C29A)=Sof(H29C)=Sof(H29D)=Sof(C30A)=Sof(H30C)=
 Sof(H30D)=Sof(C31A)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32D)=Sof(H32E)=
 Sof(H32F)=Sof(C33A)=Sof(H33C)=Sof(H33D)=Sof(C34A)=Sof(H34C)=Sof(H34D)=
 Sof(C35A)=Sof(H35C)=Sof(H35D)=Sof(C36A)=Sof(H36C)=Sof(H36D)=Sof(C37A)=
 Sof(H37C)=Sof(H37D)=Sof(C38A)=Sof(H38D)=Sof(H38E)=Sof(H38F)=1-FVAR(1)
 Sof(H23A)=Sof(H23B)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=
 Sof(H26A)=Sof(H26B)=Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(C28)=Sof(H28A)=Sof(H28B)=
 Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(C30)=Sof(H30A)=Sof(H30B)=Sof(C31)=Sof(H31A)=
 Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=Sof(H33B)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(C35)=Sof(H35A)=Sof(H35B)=Sof(C36)=Sof(H36A)=
 Sof(H36B)=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=
 FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C24(H24), C24A(H24A)
5.b Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C23(H23C,H23D), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
 C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B),
  C25A(H25C,H25D), C26A(H26C,H26D), C27A(H27C,H27D), C28A(H28C,H28D), C29A(H29C,
 H29D), C30A(H30C,H30D), C31A(H31C,H31D), C33A(H33C,H33D), C34A(H34C,H34D),
 C35A(H35C,H35D), C36A(H36C,H36D), C37A(H37C,H37D)
5.c Me refined with riding coordinates:
 C32(H32A,H32B,H32C), C32A(H32D,H32E,H32F)
5.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C15(H15)
5.e Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C38A(H38D,H38E,H38F)
;
_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 0.36020(4) 0.2508(2) 0.45849(4) 0.0628(3) Uani 1 1 d . . . . .
S2 S 0.40567(3) 0.6782(2) 0.54558(4) 0.0607(3) Uani 1 1 d . . . . .
F1 F 0.25651(10) -0.4184(5) 0.39759(11) 0.0846(8) Uani 1 1 d . . . . .
F2 F 0.26058(10) -0.6870(5) 0.30620(11) 0.0853(8) Uani 1 1 d . . . . .
F3 F 0.32716(9) -0.5858(5) 0.24331(10) 0.0774(7) Uani 1 1 d . . . . .
F4 F 0.38836(9) -0.1804(5) 0.27209(11) 0.0797(7) Uani 1 1 d . . . . .
F5 F 0.38333(9) 0.1026(5) 0.36124(10) 0.0755(7) Uani 1 1 d . . . . .
F6 F 0.48796(8) 0.9451(5) 0.55372(10) 0.0727(6) Uani 1 1 d . . . . .
F7 F 0.55232(8) 1.3168(5) 0.58339(11) 0.0768(7) Uani 1 1 d . . . . .
F8 F 0.54594(9) 1.6349(5) 0.67090(11) 0.0761(7) Uani 1 1 d . . . . .
F9 F 0.47213(9) 1.5767(5) 0.72584(10) 0.0743(6) Uani 1 1 d . . . . .
F10 F 0.40643(8) 1.2156(4) 0.69637(9) 0.0698(6) Uani 1 1 d . . . . .
O1 O 0.23859(12) -0.0430(7) 0.55656(14) 0.0857(9) Uani 1 1 d . . . . .
O2 O 0.29256(11) 0.6199(6) 0.67013(13) 0.0779(8) Uani 1 1 d . . . . .
N1 N 0.26851(12) 0.3059(7) 0.60763(14) 0.0657(9) Uani 1 1 d . . . . .
C1 C 0.26683(15) 0.1354(8) 0.56205(19) 0.0677(10) Uani 1 1 d . . . . .
C2 C 0.29773(14) 0.1556(8) 0.51844(17) 0.0633(10) Uani 1 1 d . . . . .
C3 C 0.33535(15) 0.3126(8) 0.51671(16) 0.0615(9) Uani 1 1 d . . . . .
C4 C 0.35573(14) 0.5110(8) 0.55597(16) 0.0591(9) Uani 1 1 d . . . . .
C5 C 0.34058(14) 0.5932(8) 0.60328(16) 0.0609(9) Uani 1 1 d . . . . .
C6 C 0.29877(15) 0.5052(8) 0.62773(17) 0.0653(10) Uani 1 1 d . . . . .
C7 C 0.36953(15) 0.7925(8) 0.63123(17) 0.0627(10) Uani 1 1 d . . . . .
H7 H 0.363720 0.870882 0.664702 0.075 Uiso 1 1 calc R U . . .
C8 C 0.40712(14) 0.8643(8) 0.60585(15) 0.0593(9) Uani 1 1 d . . . . .
C9 C 0.44329(13) 1.0615(8) 0.62322(16) 0.0606(9) Uani 1 1 d . . . . .
C10 C 0.48257(14) 1.1004(8) 0.59635(17) 0.0641(10) Uani 1 1 d . . . . .
C11 C 0.51613(15) 1.2895(9) 0.61163(17) 0.0667(11) Uani 1 1 d . . . . .
C12 C 0.51316(15) 1.4507(9) 0.65506(18) 0.0672(10) Uani 1 1 d . . . . .
C13 C 0.47539(15) 1.4204(8) 0.68314(16) 0.0644(10) Uani 1 1 d . . . . .
C14 C 0.44191(14) 1.2314(8) 0.66698(16) 0.0603(9) Uani 1 1 d . . . . .
C15 C 0.28816(15) -0.0163(8) 0.47232(18) 0.0675(10) Uani 1 1 d . . . . .
H15 H 0.262813 -0.138306 0.467434 0.081 Uiso 1 1 calc R U . . .
C16 C 0.31852(14) 0.0085(8) 0.43545(16) 0.0626(9) Uani 1 1 d . . . . .
C17 C 0.31957(14) -0.1403(8) 0.38442(16) 0.0615(9) Uani 1 1 d . . . . .
C18 C 0.28914(15) -0.3431(9) 0.36686(18) 0.0688(11) Uani 1 1 d . . . . .
C19 C 0.29062(15) -0.4883(9) 0.31972(17) 0.0675(10) Uani 1 1 d . . . . .
C20 C 0.32415(15) -0.4357(9) 0.28719(16) 0.0664(10) Uani 1 1 d . . . . .
C21 C 0.35449(15) -0.2348(8) 0.30190(17) 0.0660(10) Uani 1 1 d . . . . .
C22 C 0.35204(14) -0.0909(8) 0.34899(17) 0.0637(10) Uani 1 1 d . . . . .
C23 C 0.23105(17) 0.2528(9) 0.6423(2) 0.0772(12) Uani 1 1 d D . . . .
H23A H 0.246260 0.264695 0.683261 0.093 Uiso 0.749(5) 1 calc R U P A 1
H23B H 0.218417 0.078288 0.634453 0.093 Uiso 0.749(5) 1 calc R U P A 1
H23C H 0.238386 0.080949 0.658411 0.093 Uiso 0.251(5) 1 calc R U P A 2
H23D H 0.238080 0.371839 0.674827 0.093 Uiso 0.251(5) 1 calc R U P A 2
C24 C 0.1880(2) 0.4469(15) 0.6276(3) 0.0808(16) Uani 0.749(5) 1 d D U P A 1
H24 H 0.202075 0.621293 0.628053 0.097 Uiso 0.749(5) 1 calc R U P A 1
C25 C 0.1566(3) 0.3997(15) 0.5687(3) 0.0872(18) Uani 0.749(5) 1 d D U P A 1
H25A H 0.140096 0.234080 0.568996 0.105 Uiso 0.749(5) 1 calc R U P A 1
H25B H 0.177952 0.387609 0.541052 0.105 Uiso 0.749(5) 1 calc R U P A 1
C26 C 0.1181(3) 0.6037(18) 0.5482(4) 0.099(2) Uani 0.749(5) 1 d D U P A 1
H26A H 0.097480 0.621977 0.576528 0.118 Uiso 0.749(5) 1 calc R U P A 1
H26B H 0.134478 0.768164 0.545743 0.118 Uiso 0.749(5) 1 calc R U P A 1
C27 C 0.0860(3) 0.5421(19) 0.4905(4) 0.108(2) Uani 0.749(5) 1 d D U P A 1
H27A H 0.106917 0.515914 0.462778 0.130 Uiso 0.749(5) 1 calc R U P A 1
H27B H 0.068746 0.380894 0.493599 0.130 Uiso 0.749(5) 1 calc R U P A 1
C28 C 0.0499(4) 0.741(3) 0.4686(5) 0.120(2) Uani 0.749(5) 1 d D U P A 1
H28A H 0.066773 0.905357 0.468791 0.143 Uiso 0.749(5) 1 calc R U P A 1
H28B H 0.026932 0.755463 0.494354 0.143 Uiso 0.749(5) 1 calc R U P A 1
C29 C 0.0213(4) 0.686(2) 0.4083(4) 0.131(2) Uani 0.749(5) 1 d D U P A 1
H29A H 0.044683 0.643105 0.384403 0.158 Uiso 0.749(5) 1 calc R U P A 1
H29B H 0.000939 0.534052 0.409739 0.158 Uiso 0.749(5) 1 calc R U P A 1
C30 C -0.0091(4) 0.882(3) 0.3810(5) 0.154(3) Uani 0.749(5) 1 d D U P A 1
H30A H 0.007193 1.045935 0.392508 0.185 Uiso 0.749(5) 1 calc R U P A 1
H30B H -0.039420 0.879430 0.395500 0.185 Uiso 0.749(5) 1 calc R U P A 1
C31 C -0.0226(5) 0.874(3) 0.3166(6) 0.183(4) Uani 0.749(5) 1 d D U P A 1
H31A H 0.007319 0.871663 0.301335 0.219 Uiso 0.749(5) 1 calc R U P A 1
H31B H -0.040823 0.715744 0.304322 0.219 Uiso 0.749(5) 1 calc R U P A 1
C32 C -0.0529(6) 1.096(3) 0.2929(6) 0.214(5) Uani 0.749(5) 1 d D U P A 1
H32A H -0.060955 1.085199 0.251280 0.321 Uiso 0.749(5) 1 calc R U P A 1
H32B H -0.082822 1.097237 0.307384 0.321 Uiso 0.749(5) 1 calc R U P A 1
H32C H -0.034713 1.253052 0.304399 0.321 Uiso 0.749(5) 1 calc R U P A 1
C33 C 0.1594(3) 0.432(2) 0.6742(3) 0.1027(19) Uani 0.749(5) 1 d D U P A 1
H33A H 0.126098 0.494186 0.658904 0.123 Uiso 0.749(5) 1 calc R U P A 1
H33B H 0.156947 0.251351 0.684791 0.123 Uiso 0.749(5) 1 calc R U P A 1
C34 C 0.1807(4) 0.578(2) 0.7264(4) 0.126(3) Uani 0.749(5) 1 d D U P A 1
H34A H 0.178188 0.762842 0.718501 0.151 Uiso 0.749(5) 1 calc R U P A 1
H34B H 0.215305 0.534239 0.740101 0.151 Uiso 0.749(5) 1 calc R U P A 1
C35 C 0.1508(4) 0.506(3) 0.7723(4) 0.146(3) Uani 0.749(5) 1 d D U P A 1
H35A H 0.117214 0.571431 0.760568 0.176 Uiso 0.749(5) 1 calc R U P A 1
H35B H 0.149155 0.319016 0.775517 0.176 Uiso 0.749(5) 1 calc R U P A 1
C36 C 0.1732(4) 0.611(3) 0.8256(4) 0.161(3) Uani 0.749(5) 1 d D U P A 1
H36A H 0.177404 0.795708 0.820828 0.193 Uiso 0.749(5) 1 calc R U P A 1
H36B H 0.205961 0.535624 0.837837 0.193 Uiso 0.749(5) 1 calc R U P A 1
C37 C 0.1455(5) 0.569(3) 0.8713(5) 0.154(3) Uani 0.749(5) 1 d D U P A 1
H37A H 0.152108 0.713628 0.898180 0.185 Uiso 0.749(5) 1 calc R U P A 1
H37B H 0.110402 0.572920 0.853613 0.185 Uiso 0.749(5) 1 calc R U P A 1
C38 C 0.1558(5) 0.337(3) 0.9034(6) 0.150(4) Uani 0.749(5) 1 d D U P A 1
H38A H 0.142936 0.192447 0.879131 0.225 Uiso 0.749(5) 1 calc R U P A 1
H38B H 0.140356 0.342282 0.936257 0.225 Uiso 0.749(5) 1 calc R U P A 1
H38C H 0.190934 0.317798 0.916603 0.225 Uiso 0.749(5) 1 calc R U P A 1
C24A C 0.1795(5) 0.261(4) 0.6215(7) 0.091(3) Uani 0.251(5) 1 d D U P A 2
H24A H 0.169996 0.111232 0.595970 0.110 Uiso 0.251(5) 1 calc R U P A 2
C25A C 0.1691(7) 0.501(4) 0.5854(11) 0.094(3) Uani 0.251(5) 1 d D U P A 2
H25C H 0.187723 0.497746 0.554870 0.113 Uiso 0.251(5) 1 calc R U P A 2
H25D H 0.179250 0.652377 0.609387 0.113 Uiso 0.251(5) 1 calc R U P A 2
C26A C 0.1145(7) 0.515(6) 0.5593(11) 0.098(3) Uani 0.251(5) 1 d D U P A 2
H26C H 0.102673 0.341112 0.548517 0.118 Uiso 0.251(5) 1 calc R U P A 2
H26D H 0.097571 0.575566 0.588820 0.118 Uiso 0.251(5) 1 calc R U P A 2
C27A C 0.1004(8) 0.682(5) 0.5083(12) 0.110(3) Uani 0.251(5) 1 d D U P A 2
H27C H 0.112483 0.855324 0.519074 0.132 Uiso 0.251(5) 1 calc R U P A 2
H27D H 0.117380 0.620770 0.478782 0.132 Uiso 0.251(5) 1 calc R U P A 2
C28A C 0.0482(10) 0.698(11) 0.4827(15) 0.119(3) Uani 0.251(5) 1 d D U P A 2
H28C H 0.031863 0.765319 0.512202 0.143 Uiso 0.251(5) 1 calc R U P A 2
H28D H 0.036244 0.523187 0.474129 0.143 Uiso 0.251(5) 1 calc R U P A 2
C29A C 0.0312(9) 0.855(7) 0.4295(13) 0.135(3) Uani 0.251(5) 1 d D U P A 2
H29C H 0.045642 1.026213 0.436995 0.161 Uiso 0.251(5) 1 calc R U P A 2
H29D H 0.045328 0.778719 0.399063 0.161 Uiso 0.251(5) 1 calc R U P A 2
C30A C -0.0192(10) 0.887(8) 0.4074(11) 0.148(4) Uani 0.251(5) 1 d D U P A 2
H30C H -0.032018 0.984253 0.436189 0.177 Uiso 0.251(5) 1 calc R U P A 2
H30D H -0.033944 0.716203 0.405726 0.177 Uiso 0.251(5) 1 calc R U P A 2
C31A C -0.0392(13) 1.013(6) 0.3500(12) 0.168(4) Uani 0.251(5) 1 d D U P A 2
H31C H -0.070957 1.093922 0.349852 0.202 Uiso 0.251(5) 1 calc R U P A 2
H31D H -0.016504 1.144337 0.341911 0.202 Uiso 0.251(5) 1 calc R U P A 2
C32A C -0.0449(17) 0.803(9) 0.3063(15) 0.193(7) Uani 0.251(5) 1 d D U P A 2
H32D H -0.057721 0.873260 0.268385 0.290 Uiso 0.251(5) 1 calc R U P A 2
H32E H -0.013185 0.724690 0.307148 0.290 Uiso 0.251(5) 1 calc R U P A 2
H32F H -0.067342 0.674548 0.315046 0.290 Uiso 0.251(5) 1 calc R U P A 2
C33A C 0.1540(8) 0.239(5) 0.6698(8) 0.100(3) Uani 0.251(5) 1 d D U P A 2
H33C H 0.161307 0.068790 0.686720 0.120 Uiso 0.251(5) 1 calc R U P A 2
H33D H 0.118705 0.243876 0.653348 0.120 Uiso 0.251(5) 1 calc R U P A 2
C34A C 0.1639(11) 0.428(6) 0.7179(10) 0.124(3) Uani 0.251(5) 1 d D U P A 2
H34C H 0.148300 0.592762 0.705306 0.148 Uiso 0.251(5) 1 calc R U P A 2
H34D H 0.199225 0.455733 0.730834 0.148 Uiso 0.251(5) 1 calc R U P A 2
C35A C 0.1421(12) 0.314(7) 0.7673(10) 0.146(4) Uani 0.251(5) 1 d D U P A 2
H35C H 0.106203 0.315465 0.755773 0.175 Uiso 0.251(5) 1 calc R U P A 2
H35D H 0.152607 0.135137 0.773493 0.175 Uiso 0.251(5) 1 calc R U P A 2
C36A C 0.1568(12) 0.452(7) 0.8202(10) 0.149(4) Uani 0.251(5) 1 d D U P A 2
H36C H 0.153558 0.635823 0.811584 0.179 Uiso 0.251(5) 1 calc R U P A 2
H36D H 0.191602 0.417549 0.835604 0.179 Uiso 0.251(5) 1 calc R U P A 2
C37A C 0.1295(13) 0.395(9) 0.8657(12) 0.151(5) Uani 0.251(5) 1 d D U P A 2
H37C H 0.125549 0.208647 0.867674 0.181 Uiso 0.251(5) 1 calc R U P A 2
H37D H 0.096626 0.469608 0.854410 0.181 Uiso 0.251(5) 1 calc R U P A 2
C38A C 0.1524(12) 0.490(8) 0.9240(12) 0.151(6) Uani 0.251(5) 1 d D U P A 2
H38D H 0.173109 0.635815 0.920726 0.227 Uiso 0.251(5) 1 calc R U P A 2
H38E H 0.172102 0.354401 0.945402 0.227 Uiso 0.251(5) 1 calc R U P A 2
H38F H 0.126985 0.540463 0.943837 0.227 Uiso 0.251(5) 1 calc R U 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
S1 C3 1.725(4) . ?
S1 C16 1.744(4) . ?
S2 C4 1.724(4) . ?
S2 C8 1.744(4) . ?
F1 C18 1.356(4) . ?
F2 C19 1.343(5) . ?
F3 C20 1.337(5) . ?
F4 C21 1.342(4) . ?
F5 C22 1.340(5) . ?
F6 C10 1.346(5) . ?
F7 C11 1.349(4) . ?
F8 C12 1.339(5) . ?
F9 C13 1.336(4) . ?
F10 C14 1.345(4) . ?
O1 C1 1.221(5) . ?
O2 C6 1.230(5) . ?
N1 C1 1.411(5) . ?
N1 C6 1.375(5) . ?
N1 C23 1.505(5) . ?
C1 C2 1.504(5) . ?
C2 C3 1.353(6) . ?
C2 C15 1.413(6) . ?
C3 C4 1.444(6) . ?
C4 C5 1.369(5) . ?
C5 C6 1.499(5) . ?
C5 C7 1.410(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.384(5) . ?
C8 C9 1.454(6) . ?
C9 C10 1.411(5) . ?
C9 C14 1.389(6) . ?
C10 C11 1.370(6) . ?
C11 C12 1.364(6) . ?
C12 C13 1.386(5) . ?
C13 C14 1.370(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.364(5) . ?
C16 C17 1.463(6) . ?
C17 C18 1.379(6) . ?
C17 C22 1.402(5) . ?
C18 C19 1.376(6) . ?
C19 C20 1.378(5) . ?
C20 C21 1.360(6) . ?
C21 C22 1.377(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 H23C 0.9900 . ?
C23 H23D 0.9900 . ?
C23 C24 1.568(8) . ?
C23 C24A 1.434(15) . ?
C24 H24 1.0000 . ?
C24 C25 1.522(9) . ?
C24 C33 1.517(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.533(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.521(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.477(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.530(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.410(13) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.516(12) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.491(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.489(14) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.571(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.416(12) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.496(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.446(14) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C24A H24A 1.0000 . ?
C24A C25A 1.529(17) . ?
C24A C33A 1.494(16) . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?
C25A C26A 1.536(18) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C27A 1.494(19) . ?
C27A H27C 0.9900 . ?
C27A H27D 0.9900 . ?
C27A C28A 1.47(2) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C29A 1.51(2) . ?
C29A H29C 0.9900 . ?
C29A H29D 0.9900 . ?
C29A C30A 1.42(2) . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C30A C31A 1.528(15) . ?
C31A H31C 0.9900 . ?
C31A H31D 0.9900 . ?
C31A C32A 1.513(15) . ?
C32A H32D 0.9800 . ?
C32A H32E 0.9800 . ?
C32A H32F 0.9800 . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C33A C34A 1.51(2) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C34A C35A 1.570(14) . ?
C35A H35C 0.9900 . ?
C35A H35D 0.9900 . ?
C35A C36A 1.448(15) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C36A C37A 1.50(2) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C38A 1.50(2) . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 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
C3 S1 C16 91.95(19) . . ?
C4 S2 C8 92.42(18) . . ?
C1 N1 C23 113.6(3) . . ?
C6 N1 C1 132.5(3) . . ?
C6 N1 C23 113.8(3) . . ?
O1 C1 N1 119.2(3) . . ?
O1 C1 C2 116.1(4) . . ?
N1 C1 C2 124.6(4) . . ?
C3 C2 C1 129.8(4) . . ?
C3 C2 C15 112.8(3) . . ?
C15 C2 C1 117.4(4) . . ?
C2 C3 S1 111.5(3) . . ?
C2 C3 C4 128.9(3) . . ?
C4 C3 S1 119.6(3) . . ?
C3 C4 S2 119.9(3) . . ?
C5 C4 S2 111.6(3) . . ?
C5 C4 C3 128.5(3) . . ?
C4 C5 C6 129.8(4) . . ?
C4 C5 C7 112.4(3) . . ?
C7 C5 C6 117.8(3) . . ?
O2 C6 N1 118.7(3) . . ?
O2 C6 C5 115.9(4) . . ?
N1 C6 C5 125.4(4) . . ?
C5 C7 H7 122.8 . . ?
C8 C7 C5 114.4(4) . . ?
C8 C7 H7 122.8 . . ?
C7 C8 S2 109.2(3) . . ?
C7 C8 C9 128.7(4) . . ?
C9 C8 S2 122.1(3) . . ?
C10 C9 C8 122.9(4) . . ?
C14 C9 C8 123.2(3) . . ?
C14 C9 C10 113.9(4) . . ?
F6 C10 C9 119.2(4) . . ?
F6 C10 C11 117.6(3) . . ?
C11 C10 C9 123.2(4) . . ?
F7 C11 C10 119.7(4) . . ?
F7 C11 C12 119.7(4) . . ?
C12 C11 C10 120.5(4) . . ?
F8 C12 C11 121.3(4) . . ?
F8 C12 C13 120.0(4) . . ?
C11 C12 C13 118.7(4) . . ?
F9 C13 C12 119.3(4) . . ?
F9 C13 C14 120.7(3) . . ?
C14 C13 C12 120.0(4) . . ?
F10 C14 C9 120.2(3) . . ?
F10 C14 C13 116.1(3) . . ?
C13 C14 C9 123.7(3) . . ?
C2 C15 H15 123.0 . . ?
C16 C15 C2 114.1(4) . . ?
C16 C15 H15 123.0 . . ?
C15 C16 S1 109.7(3) . . ?
C15 C16 C17 128.5(4) . . ?
C17 C16 S1 121.8(3) . . ?
C18 C17 C16 123.4(3) . . ?
C18 C17 C22 113.7(4) . . ?
C22 C17 C16 122.9(4) . . ?
F1 C18 C17 120.6(4) . . ?
F1 C18 C19 115.5(4) . . ?
C19 C18 C17 123.9(4) . . ?
F2 C19 C18 120.4(4) . . ?
F2 C19 C20 119.5(4) . . ?
C18 C19 C20 120.1(4) . . ?
F3 C20 C19 119.7(4) . . ?
F3 C20 C21 121.6(4) . . ?
C21 C20 C19 118.6(4) . . ?
F4 C21 C20 120.5(4) . . ?
F4 C21 C22 119.2(4) . . ?
C20 C21 C22 120.3(4) . . ?
F5 C22 C17 119.5(4) . . ?
F5 C22 C21 117.0(3) . . ?
C21 C22 C17 123.5(4) . . ?
N1 C23 H23A 109.5 . . ?
N1 C23 H23B 109.5 . . ?
N1 C23 H23C 105.9 . . ?
N1 C23 H23D 105.9 . . ?
N1 C23 C24 110.7(4) . . ?
H23A C23 H23B 108.1 . . ?
H23C C23 H23D 106.3 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24A C23 N1 125.5(7) . . ?
C24A C23 H23C 105.9 . . ?
C24A C23 H23D 105.9 . . ?
C23 C24 H24 108.2 . . ?
C25 C24 C23 111.9(5) . . ?
C25 C24 H24 108.2 . . ?
C33 C24 C23 107.8(6) . . ?
C33 C24 H24 108.2 . . ?
C33 C24 C25 112.6(6) . . ?
C24 C25 H25A 108.6 . . ?
C24 C25 H25B 108.6 . . ?
C24 C25 C26 114.6(7) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
C25 C26 H26A 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 C25 112.7(8) . . ?
C27 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C26 C27 H27A 108.8 . . ?
C26 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
C28 C27 C26 113.9(10) . . ?
C28 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
C27 C28 H28A 109.0 . . ?
C27 C28 H28B 109.0 . . ?
C27 C28 C29 113.0(13) . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 H28A 109.0 . . ?
C29 C28 H28B 109.0 . . ?
C28 C29 H29A 108.1 . . ?
C28 C29 H29B 108.1 . . ?
H29A C29 H29B 107.3 . . ?
C30 C29 C28 116.7(11) . . ?
C30 C29 H29A 108.1 . . ?
C30 C29 H29B 108.1 . . ?
C29 C30 H30A 108.1 . . ?
C29 C30 H30B 108.1 . . ?
C29 C30 C31 116.8(11) . . ?
H30A C30 H30B 107.3 . . ?
C31 C30 H30A 108.1 . . ?
C31 C30 H30B 108.1 . . ?
C30 C31 H31A 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 C30 111.6(12) . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C24 C33 H33A 108.6 . . ?
C24 C33 H33B 108.6 . . ?
H33A C33 H33B 107.6 . . ?
C34 C33 C24 114.5(7) . . ?
C34 C33 H33A 108.6 . . ?
C34 C33 H33B 108.6 . . ?
C33 C34 H34A 110.4 . . ?
C33 C34 H34B 110.4 . . ?
C33 C34 C35 106.7(9) . . ?
H34A C34 H34B 108.6 . . ?
C35 C34 H34A 110.4 . . ?
C35 C34 H34B 110.4 . . ?
C34 C35 H35A 109.7 . . ?
C34 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C36 C35 C34 109.7(10) . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
C35 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
C35 C36 C37 113.9(11) . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C36 C37 H37A 108.2 . . ?
C36 C37 H37B 108.2 . . ?
H37A C37 H37B 107.4 . . ?
C38 C37 C36 116.2(10) . . ?
C38 C37 H37A 108.2 . . ?
C38 C37 H37B 108.2 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C23 C24A H24A 108.0 . . ?
C23 C24A C25A 106.1(13) . . ?
C23 C24A C33A 110.3(14) . . ?
C25A C24A H24A 108.0 . . ?
C33A C24A H24A 108.0 . . ?
C33A C24A C25A 116.1(17) . . ?
C24A C25A H25C 109.9 . . ?
C24A C25A H25D 109.9 . . ?
C24A C25A C26A 109.0(16) . . ?
H25C C25A H25D 108.3 . . ?
C26A C25A H25C 109.9 . . ?
C26A C25A H25D 109.9 . . ?
C25A C26A H26C 108.4 . . ?
C25A C26A H26D 108.4 . . ?
H26C C26A H26D 107.4 . . ?
C27A C26A C25A 115.6(18) . . ?
C27A C26A H26C 108.4 . . ?
C27A C26A H26D 108.4 . . ?
C26A C27A H27C 108.2 . . ?
C26A C27A H27D 108.2 . . ?
H27C C27A H27D 107.3 . . ?
C28A C27A C26A 116(2) . . ?
C28A C27A H27C 108.2 . . ?
C28A C27A H27D 108.2 . . ?
C27A C28A H28C 107.4 . . ?
C27A C28A H28D 107.4 . . ?
C27A C28A C29A 120(2) . . ?
H28C C28A H28D 107.0 . . ?
C29A C28A H28C 107.4 . . ?
C29A C28A H28D 107.4 . . ?
C28A C29A H29C 107.4 . . ?
C28A C29A H29D 107.4 . . ?
H29C C29A H29D 107.0 . . ?
C30A C29A C28A 120(2) . . ?
C30A C29A H29C 107.4 . . ?
C30A C29A H29D 107.4 . . ?
C29A C30A H30C 106.7 . . ?
C29A C30A H30D 106.7 . . ?
C29A C30A C31A 123(3) . . ?
H30C C30A H30D 106.6 . . ?
C31A C30A H30C 106.7 . . ?
C31A C30A H30D 106.7 . . ?
C30A C31A H31C 110.6 . . ?
C30A C31A H31D 110.6 . . ?
H31C C31A H31D 108.7 . . ?
C32A C31A C30A 105.9(19) . . ?
C32A C31A H31C 110.6 . . ?
C32A C31A H31D 110.6 . . ?
C31A C32A H32D 109.5 . . ?
C31A C32A H32E 109.5 . . ?
C31A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C24A C33A H33C 107.2 . . ?
C24A C33A H33D 107.2 . . ?
C24A C33A C34A 120.4(18) . . ?
H33C C33A H33D 106.9 . . ?
C34A C33A H33C 107.2 . . ?
C34A C33A H33D 107.2 . . ?
C33A C34A H34C 110.3 . . ?
C33A C34A H34D 110.3 . . ?
C33A C34A C35A 106.9(18) . . ?
H34C C34A H34D 108.6 . . ?
C35A C34A H34C 110.3 . . ?
C35A C34A H34D 110.3 . . ?
C34A C35A H35C 109.0 . . ?
C34A C35A H35D 109.0 . . ?
H35C C35A H35D 107.8 . . ?
C36A C35A C34A 113(2) . . ?
C36A C35A H35C 109.0 . . ?
C36A C35A H35D 109.0 . . ?
C35A C36A H36C 108.2 . . ?
C35A C36A H36D 108.2 . . ?
C35A C36A C37A 116(2) . . ?
H36C C36A H36D 107.3 . . ?
C37A C36A H36C 108.2 . . ?
C37A C36A H36D 108.2 . . ?
C36A C37A H37C 108.4 . . ?
C36A C37A H37D 108.4 . . ?
C36A C37A C38A 115(2) . . ?
H37C C37A H37D 107.5 . . ?
C38A C37A H37C 108.4 . . ?
C38A C37A H37D 108.4 . . ?
C37A C38A H38D 109.5 . . ?
C37A C38A H38E 109.5 . . ?
C37A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 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
S1 C3 C4 S2 -1.9(5) . . . . ?
S1 C3 C4 C5 178.0(3) . . . . ?
S1 C16 C17 C18 175.9(3) . . . . ?
S1 C16 C17 C22 -3.5(6) . . . . ?
S2 C4 C5 C6 179.2(4) . . . . ?
S2 C4 C5 C7 0.0(5) . . . . ?
S2 C8 C9 C10 -6.5(6) . . . . ?
S2 C8 C9 C14 172.3(3) . . . . ?
F1 C18 C19 F2 1.0(6) . . . . ?
F1 C18 C19 C20 -176.8(4) . . . . ?
F2 C19 C20 F3 -1.4(6) . . . . ?
F2 C19 C20 C21 -179.5(4) . . . . ?
F3 C20 C21 F4 0.5(6) . . . . ?
F3 C20 C21 C22 -176.9(4) . . . . ?
F4 C21 C22 F5 2.0(6) . . . . ?
F4 C21 C22 C17 -176.8(4) . . . . ?
F6 C10 C11 F7 1.2(6) . . . . ?
F6 C10 C11 C12 -179.0(4) . . . . ?
F7 C11 C12 F8 -0.9(6) . . . . ?
F7 C11 C12 C13 179.4(4) . . . . ?
F8 C12 C13 F9 0.1(6) . . . . ?
F8 C12 C13 C14 -179.9(4) . . . . ?
F9 C13 C14 F10 0.1(6) . . . . ?
F9 C13 C14 C9 -179.6(4) . . . . ?
O1 C1 C2 C3 -172.0(4) . . . . ?
O1 C1 C2 C15 6.1(6) . . . . ?
N1 C1 C2 C3 8.1(8) . . . . ?
N1 C1 C2 C15 -173.9(4) . . . . ?
N1 C23 C24 C25 71.3(7) . . . . ?
N1 C23 C24 C33 -164.5(6) . . . . ?
N1 C23 C24A C25A -44(2) . . . . ?
N1 C23 C24A C33A -170.8(12) . . . . ?
C1 N1 C6 O2 -178.0(4) . . . . ?
C1 N1 C6 C5 0.0(7) . . . . ?
C1 N1 C23 C24 -103.6(5) . . . . ?
C1 N1 C23 C24A -62.1(13) . . . . ?
C1 C2 C3 S1 177.7(4) . . . . ?
C1 C2 C3 C4 -1.8(8) . . . . ?
C1 C2 C15 C16 -178.1(4) . . . . ?
C2 C3 C4 S2 177.6(4) . . . . ?
C2 C3 C4 C5 -2.6(7) . . . . ?
C2 C15 C16 S1 0.1(5) . . . . ?
C2 C15 C16 C17 178.6(4) . . . . ?
C3 S1 C16 C15 -0.3(3) . . . . ?
C3 S1 C16 C17 -178.9(3) . . . . ?
C3 C2 C15 C16 0.2(6) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C3 C4 C5 C7 -179.9(4) . . . . ?
C4 S2 C8 C7 -0.2(3) . . . . ?
C4 S2 C8 C9 -179.7(3) . . . . ?
C4 C5 C6 O2 -177.7(4) . . . . ?
C4 C5 C6 N1 4.3(7) . . . . ?
C4 C5 C7 C8 -0.2(5) . . . . ?
C5 C7 C8 S2 0.3(5) . . . . ?
C5 C7 C8 C9 179.8(4) . . . . ?
C6 N1 C1 O1 172.9(4) . . . . ?
C6 N1 C1 C2 -7.1(8) . . . . ?
C6 N1 C23 C24 78.5(5) . . . . ?
C6 N1 C23 C24A 120.1(13) . . . . ?
C6 C5 C7 C8 -179.5(4) . . . . ?
C7 C5 C6 O2 1.5(6) . . . . ?
C7 C5 C6 N1 -176.6(4) . . . . ?
C7 C8 C9 C10 174.1(4) . . . . ?
C7 C8 C9 C14 -7.2(7) . . . . ?
C8 S2 C4 C3 -180.0(3) . . . . ?
C8 S2 C4 C5 0.1(3) . . . . ?
C8 C9 C10 F6 -1.9(6) . . . . ?
C8 C9 C10 C11 178.4(4) . . . . ?
C8 C9 C14 F10 1.3(6) . . . . ?
C8 C9 C14 C13 -179.0(4) . . . . ?
C9 C10 C11 F7 -179.1(4) . . . . ?
C9 C10 C11 C12 0.7(7) . . . . ?
C10 C9 C14 F10 -179.8(3) . . . . ?
C10 C9 C14 C13 -0.1(6) . . . . ?
C10 C11 C12 F8 179.3(4) . . . . ?
C10 C11 C12 C13 -0.4(7) . . . . ?
C11 C12 C13 F9 179.8(4) . . . . ?
C11 C12 C13 C14 -0.2(6) . . . . ?
C12 C13 C14 F10 -179.9(4) . . . . ?
C12 C13 C14 C9 0.4(6) . . . . ?
C14 C9 C10 F6 179.3(3) . . . . ?
C14 C9 C10 C11 -0.5(6) . . . . ?
C15 C2 C3 S1 -0.5(5) . . . . ?
C15 C2 C3 C4 -179.9(4) . . . . ?
C15 C16 C17 C18 -2.4(7) . . . . ?
C15 C16 C17 C22 178.2(4) . . . . ?
C16 S1 C3 C2 0.4(3) . . . . ?
C16 S1 C3 C4 180.0(3) . . . . ?
C16 C17 C18 F1 -1.2(7) . . . . ?
C16 C17 C18 C19 -178.3(4) . . . . ?
C16 C17 C22 F5 -1.0(6) . . . . ?
C16 C17 C22 C21 177.7(4) . . . . ?
C17 C18 C19 F2 178.3(4) . . . . ?
C17 C18 C19 C20 0.5(7) . . . . ?
C18 C17 C22 F5 179.5(4) . . . . ?
C18 C17 C22 C21 -1.7(6) . . . . ?
C18 C19 C20 F3 176.4(4) . . . . ?
C18 C19 C20 C21 -1.7(7) . . . . ?
C19 C20 C21 F4 178.5(4) . . . . ?
C19 C20 C21 C22 1.1(7) . . . . ?
C20 C21 C22 F5 179.4(4) . . . . ?
C20 C21 C22 C17 0.7(7) . . . . ?
C22 C17 C18 F1 178.3(4) . . . . ?
C22 C17 C18 C19 1.2(6) . . . . ?
C23 N1 C1 O1 -4.4(6) . . . . ?
C23 N1 C1 C2 175.6(4) . . . . ?
C23 N1 C6 O2 -0.7(6) . . . . ?
C23 N1 C6 C5 177.3(4) . . . . ?
C23 C24 C25 C26 -172.1(6) . . . . ?
C23 C24 C33 C34 81.3(9) . . . . ?
C23 C24A C25A C26A 177(2) . . . . ?
C23 C24A C33A C34A 58(3) . . . . ?
C24 C25 C26 C27 -177.2(7) . . . . ?
C24 C33 C34 C35 -171.6(8) . . . . ?
C25 C24 C33 C34 -154.9(8) . . . . ?
C25 C26 C27 C28 -177.6(8) . . . . ?
C26 C27 C28 C29 174.7(9) . . . . ?
C27 C28 C29 C30 -171.3(11) . . . . ?
C28 C29 C30 C31 158.0(12) . . . . ?
C29 C30 C31 C32 -177.5(13) . . . . ?
C33 C24 C25 C26 66.4(10) . . . . ?
C33 C34 C35 C36 171.8(10) . . . . ?
C34 C35 C36 C37 175.6(10) . . . . ?
C35 C36 C37 C38 88.2(17) . . . . ?
C24A C25A C26A C27A -160(3) . . . . ?
C24A C33A C34A C35A -166(2) . . . . ?
C25A C24A C33A C34A -63(3) . . . . ?
C25A C26A C27A C28A -180(4) . . . . ?
C26A C27A C28A C29A -177(4) . . . . ?
C27A C28A C29A C30A -175(4) . . . . ?
C28A C29A C30A C31A -172(4) . . . . ?
C29A C30A C31A C32A 88(5) . . . . ?
C33A C24A C25A C26A -60(3) . . . . ?
C33A C34A C35A C36A 169(3) . . . . ?
C34A C35A C36A C37A 167(3) . . . . ?
C35A C36A C37A C38A 166(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.481
_oxdiff_exptl_absorpt_empirical_full_min 0.492
