# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_241079lt_auto
_database_code_depnum_ccdc_archive 'CCDC 2430324'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2025-03-10 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;
_audit_creation_date             2024-11-06
_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         'C18 H18 O7 S'
_chemical_formula_sum            'C18 H18 O7 S'
_chemical_formula_weight         378.38
_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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.5691(4)
_cell_length_b                   12.9071(5)
_cell_length_c                   14.2075(4)
_cell_angle_alpha                109.751(3)
_cell_angle_beta                 93.260(3)
_cell_angle_gamma                105.188(4)
_cell_volume                     1737.72(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10193
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      74.5260
_cell_measurement_theta_min      4.0170
_shelx_estimated_absorpt_T_max   0.780
_shelx_estimated_absorpt_T_min   0.739
_exptl_absorpt_coefficient_mu    2.009
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90843
_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    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18448
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.078
_diffrn_reflns_theta_max         67.078
_diffrn_reflns_theta_min         3.348
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(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 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -76.00   0.50    0.12    --  -57.22 -30.00-150.00   56
  2  ω   -103.00 -72.00   0.50    0.12    --  -57.22 -30.00-120.00   62
  3  ω   -108.00 -64.00   0.50    0.12    --  -57.22 -30.00 -90.00   88
  4  ω   -116.00 -89.00   0.50    0.12    --  -77.69 -30.00-120.00   54
  5  ω   -118.00 -40.00   0.50    0.12    --  -77.69 -15.00-180.00  156
  6  ω   -130.00 -88.00   0.50    0.12    --  -77.69 -15.00 -90.00   84
  7  ω    -87.00 -60.00   0.50    0.12    --  -77.69 -15.00 -90.00   54
  8  ω   -123.00 -49.00   0.50    0.12    --  -77.69 -15.00 -30.00  148
  9  ω   -128.00 -90.00   0.50    0.12    --  -77.69 -30.00  60.00   76
 10  ω   -108.00 -73.00   0.50    0.12    --  -57.22 -30.00 120.00   70
 11  ω    -97.00 -41.00   0.50    0.12    --  -81.75 115.00  40.95  112
 12  ω    -91.00 -31.00   0.50    0.12    --  -77.69 111.00  90.00  120
 13  ω    -92.00 -31.00   0.50    0.12    --  -77.69 111.00 -30.00  122
 14  ω    -97.00 -34.00   0.50    0.12    --  -81.75 114.00 -52.76  126
 15  ω    -91.00 -39.00   0.50    0.12    --  -77.69 111.00 -90.00  104
 16  ω    -92.00 -36.00   0.50    0.12    --  -80.00 101.00-169.03  112
 17  ω    -92.00 -37.00   0.50    0.12    --  -81.75  96.00-140.63  110
 18  ω    -91.00 -39.00   0.50    0.12    --  -81.75  98.00 150.72  104
 19  ω     63.00 107.00   0.50    0.12    --   55.91  30.00 120.00   88
 20  ω    102.00 129.00   0.50    0.12    --   83.08  30.00 150.00   54
 21  ω    104.00 134.00   0.50    0.12    --   83.08  30.00 120.00   60
 22  ω     91.00 125.00   0.50    0.12    --   83.08  30.00  60.00   68
 23  ω     90.00 115.00   0.50    0.12    --   83.08  30.00   0.00   50
 24  ω     98.00 136.00   0.50    0.12    --   83.08  30.00-150.00   76
 25  ω     94.00 136.00   0.50    0.12    --   83.08  30.00-180.00   84
 26  ω     23.00  51.00   0.50    0.12    --   67.72 -95.00 -90.00   56
 27  ω     13.00  56.00   0.50    0.12    --   55.91 -95.00-150.00   86
 28  ω     23.00  66.00   0.50    0.12    --   67.72-125.00-180.00   86
 29  ω     38.00  63.00   0.50    0.12    --   83.08 -95.00-150.00   50
 30  ω     51.00  92.00   0.50    0.12    --   86.20 -97.00 -67.47   82
 31  ω     64.00  89.00   0.50    0.12    --   83.08 -95.00-120.00   50
 32  ω     39.00  92.00   0.50    0.12    --   83.08 -95.00 -90.00  106
 33  ω     57.00  92.00   0.50    0.12    --   83.08 -95.00  30.00   70
 34  ω     13.00  59.00   0.50    0.12    --   55.91 -95.00  30.00   92
 35  ω     27.00  70.00   0.50    0.12    --   67.72 -95.00  60.00   86
 36  ω     38.00  67.00   0.50    0.12    --   83.08-111.00  90.00   58
 37  ω     45.00  92.00   0.50    0.12    --   86.20-100.00 153.08   94
 38  ω     65.00  92.00   0.50    0.12    --   83.08 -95.00  90.00   54
;
_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      0.0543880000
_diffrn_orient_matrix_UB_12      0.1159655000
_diffrn_orient_matrix_UB_13      -0.0139806000
_diffrn_orient_matrix_UB_21      0.0892363000
_diffrn_orient_matrix_UB_22      -0.0516969000
_diffrn_orient_matrix_UB_23      -0.0725765000
_diffrn_orient_matrix_UB_31      -0.1117608000
_diffrn_orient_matrix_UB_32      -0.0392972000
_diffrn_orient_matrix_UB_33      -0.0903309000
_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                5049
_reflns_number_total             6117
_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         0.305
_refine_diff_density_min         -0.538
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     476
_refine_ls_number_reflns         6117
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0416
_refine_ls_restrained_S_all      1.077
_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)+(0.0694P)²+0.2451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1108
_refine_ls_wR_factor_ref         0.1163
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C10(H10A,H10B), C34(H34A,H34B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C48(H48), C49(H49),
 C50(H50), C51(H51), C52(H52)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C41(H41A,H41B,
 H41C), C43(H43A,H43B,H43C), C45(H45A,H45B,H45C)
;
_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
S11 S 0.47917(5) 0.74647(4) 0.04312(4) 0.02366(14) Uani 1 1 d . . . . .
O9 O 0.69940(14) 0.66156(13) 0.32766(11) 0.0297(3) Uani 1 1 d . . . . .
O12 O 0.51199(14) 0.82875(13) -0.00574(11) 0.0298(3) Uani 1 1 d . . . . .
O13 O 0.47004(14) 0.78721(12) 0.14937(10) 0.0280(3) Uani 1 1 d . . . . .
O14 O 0.82878(15) 0.78910(13) -0.02510(11) 0.0302(3) Uani 1 1 d . . . . .
O16 O 1.06092(14) 0.90100(13) 0.10933(11) 0.0284(3) Uani 1 1 d . . . . .
O18 O 1.08705(14) 0.88690(13) 0.29267(11) 0.0311(4) Uani 1 1 d . . . . .
O20 O 0.53132(14) 0.58068(13) 0.19756(11) 0.0305(4) Uani 1 1 d . . . . .
C1 C 0.6417(2) 0.64618(18) 0.23391(16) 0.0257(5) Uani 1 1 d . . . . .
C2 C 0.7360(2) 0.71897(17) 0.19254(15) 0.0241(4) Uani 1 1 d . . . . .
C3 C 0.7216(2) 0.72569(17) 0.09688(15) 0.0236(4) Uani 1 1 d . . . . .
C4 C 0.8332(2) 0.78852(17) 0.07112(15) 0.0242(4) Uani 1 1 d . . . . .
C5 C 0.9532(2) 0.84119(17) 0.13895(16) 0.0254(4) Uani 1 1 d . . . . .
C6 C 0.9643(2) 0.83645(18) 0.23558(16) 0.0254(4) Uani 1 1 d . . . . .
C7 C 0.8525(2) 0.77330(18) 0.26159(15) 0.0250(5) Uani 1 1 d . . . . .
C8 C 0.8323(2) 0.7406(2) 0.35316(16) 0.0296(5) Uani 1 1 d . . . . .
H8A H 0.898251 0.702790 0.365815 0.036 Uiso 1 1 calc R U . . .
H8B H 0.840109 0.809404 0.414168 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5946(2) 0.66346(18) 0.02294(15) 0.0250(4) Uani 1 1 d . . . . .
H10A H 0.553351 0.588739 0.029983 0.030 Uiso 1 1 calc R U . . .
H10B H 0.614664 0.647196 -0.046900 0.030 Uiso 1 1 calc R U . . .
C15 C 0.8309(2) 0.8984(2) -0.03245(18) 0.0365(5) Uani 1 1 d . . . . .
H15A H 0.865728 0.903269 -0.093803 0.055 Uiso 1 1 calc R U . . .
H15B H 0.887874 0.961406 0.027137 0.055 Uiso 1 1 calc R U . . .
H15C H 0.740508 0.904843 -0.035675 0.055 Uiso 1 1 calc R U . . .
C17 C 1.1517(2) 0.8361(2) 0.0738(2) 0.0423(6) Uani 1 1 d . . . . .
H17A H 1.104829 0.764938 0.016688 0.063 Uiso 1 1 calc R U . . .
H17B H 1.187428 0.816830 0.128766 0.063 Uiso 1 1 calc R U . . .
H17C H 1.224696 0.882337 0.051902 0.063 Uiso 1 1 calc R U . . .
C19 C 1.0946(2) 0.9413(2) 0.40012(16) 0.0343(5) Uani 1 1 d . . . . .
H19A H 1.035768 0.990243 0.413598 0.051 Uiso 1 1 calc R U . . .
H19B H 1.186165 0.988679 0.430404 0.051 Uiso 1 1 calc R U . . .
H19C H 1.067035 0.882037 0.429689 0.051 Uiso 1 1 calc R U . . .
C21 C 0.3284(2) 0.64039(18) -0.02294(15) 0.0246(4) Uani 1 1 d . . . . .
C22 C 0.2793(2) 0.62924(19) -0.11959(16) 0.0290(5) Uani 1 1 d . . . . .
H22 H 0.326075 0.678119 -0.151449 0.035 Uiso 1 1 calc R U . . .
C23 C 0.1595(2) 0.54450(19) -0.16893(17) 0.0328(5) Uani 1 1 d . . . . .
H23 H 0.123359 0.535640 -0.234946 0.039 Uiso 1 1 calc R U . . .
C24 C 0.0934(2) 0.47346(19) -0.12184(17) 0.0313(5) Uani 1 1 d . . . . .
H24 H 0.011815 0.416031 -0.155856 0.038 Uiso 1 1 calc R U . . .
C25 C 0.1445(2) 0.48484(18) -0.02579(17) 0.0286(5) Uani 1 1 d . . . . .
H25 H 0.098423 0.434922 0.005437 0.034 Uiso 1 1 calc R U . . .
C26 C 0.2625(2) 0.56877(18) 0.02471(16) 0.0269(5) Uani 1 1 d . . . . .
H26 H 0.298032 0.577455 0.090816 0.032 Uiso 1 1 calc R U . . .
S37 S 0.03261(5) 0.76816(4) 0.65361(4) 0.02691(15) Uani 1 1 d . . . . .
O35 O 0.17667(14) 0.66792(14) 0.31100(11) 0.0327(4) Uani 1 1 d . . . . .
O38 O 0.07585(16) 0.84859(14) 0.75606(11) 0.0369(4) Uani 1 1 d . . . . .
O39 O 0.01816(15) 0.81283(13) 0.57452(11) 0.0319(4) Uani 1 1 d . . . . .
O40 O 0.39469(15) 0.81198(12) 0.74454(10) 0.0275(3) Uani 1 1 d . . . . .
O42 O 0.60527(14) 0.92249(12) 0.66926(10) 0.0278(3) Uani 1 1 d . . . . .
O44 O 0.58824(14) 0.90479(14) 0.48033(11) 0.0331(4) Uani 1 1 d . . . . .
O46 O 0.03604(14) 0.58874(13) 0.39695(11) 0.0303(4) Uani 1 1 d . . . . .
C27 C 0.1425(2) 0.65315(19) 0.39729(16) 0.0283(5) Uani 1 1 d . . . . .
C28 C 0.2537(2) 0.72485(18) 0.48087(15) 0.0252(4) Uani 1 1 d . . . . .
C29 C 0.2601(2) 0.73629(17) 0.58236(15) 0.0248(4) Uani 1 1 d . . . . .
C30 C 0.3801(2) 0.80263(17) 0.64508(15) 0.0243(4) Uani 1 1 d . . . . .
C31 C 0.4878(2) 0.85420(17) 0.60628(15) 0.0250(4) Uani 1 1 d . . . . .
C32 C 0.4770(2) 0.84492(18) 0.50465(16) 0.0266(5) Uani 1 1 d . . . . .
C33 C 0.3569(2) 0.77812(19) 0.44135(15) 0.0266(5) Uani 1 1 d . . . . .
C34 C 0.3097(2) 0.7449(2) 0.32933(16) 0.0341(5) Uani 1 1 d . . . . .
H34A H 0.309428 0.813816 0.313408 0.041 Uiso 1 1 calc R U . . .
H34B H 0.367494 0.705485 0.287808 0.041 Uiso 1 1 calc R U . . .
C36 C 0.1431(2) 0.68034(18) 0.62229(16) 0.0260(5) Uani 1 1 d . . . . .
H36A H 0.175014 0.668230 0.683478 0.031 Uiso 1 1 calc R U . . .
H36B H 0.094011 0.603936 0.570592 0.031 Uiso 1 1 calc R U . . .
C41 C 0.4120(2) 0.92684(19) 0.81821(15) 0.0309(5) Uani 1 1 d . . . . .
H41A H 0.487405 0.982055 0.807103 0.046 Uiso 1 1 calc R U . . .
H41B H 0.429098 0.926928 0.886770 0.046 Uiso 1 1 calc R U . . .
H41C H 0.331268 0.948940 0.810422 0.046 Uiso 1 1 calc R U . . .
C43 C 0.6883(3) 0.8601(2) 0.6919(2) 0.0486(7) Uani 1 1 d . . . . .
H43A H 0.709462 0.811762 0.628768 0.073 Uiso 1 1 calc R U . . .
H43B H 0.641886 0.811139 0.726637 0.073 Uiso 1 1 calc R U . . .
H43C H 0.770616 0.914509 0.735665 0.073 Uiso 1 1 calc R U . . .
C45 C 0.5860(2) 0.9038(2) 0.37945(16) 0.0310(5) Uani 1 1 d . . . . .
H45A H 0.573067 0.825001 0.332073 0.047 Uiso 1 1 calc R U . . .
H45B H 0.670380 0.954446 0.374528 0.047 Uiso 1 1 calc R U . . .
H45C H 0.512909 0.931301 0.362500 0.047 Uiso 1 1 calc R U . . .
C47 C -0.1203(2) 0.66772(19) 0.64754(16) 0.0273(5) Uani 1 1 d . . . . .
C48 C -0.1593(2) 0.6553(2) 0.73593(17) 0.0327(5) Uani 1 1 d . . . . .
H48 H -0.103089 0.698910 0.799333 0.039 Uiso 1 1 calc R U . . .
C49 C -0.2816(2) 0.5783(2) 0.73004(18) 0.0361(5) Uani 1 1 d . . . . .
H49 H -0.309759 0.569162 0.789840 0.043 Uiso 1 1 calc R U . . .
C50 C -0.3630(2) 0.5147(2) 0.63720(19) 0.0360(5) Uani 1 1 d . . . . .
H50 H -0.447111 0.462806 0.633874 0.043 Uiso 1 1 calc R U . . .
C51 C -0.3225(2) 0.52633(19) 0.54908(17) 0.0324(5) Uani 1 1 d . . . . .
H51 H -0.378408 0.481766 0.485671 0.039 Uiso 1 1 calc R U . . .
C52 C -0.2005(2) 0.60300(19) 0.55351(17) 0.0289(5) Uani 1 1 d . . . . .
H52 H -0.171980 0.611244 0.493511 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S11 O12 1.4361(15) . ?
S11 O13 1.4391(15) . ?
S11 C10 1.799(2) . ?
S11 C21 1.765(2) . ?
O9 C1 1.360(2) . ?
O9 C8 1.444(2) . ?
O14 C4 1.368(2) . ?
O14 C15 1.445(3) . ?
O16 C5 1.372(2) . ?
O16 C17 1.438(3) . ?
O18 C6 1.359(2) . ?
O18 C19 1.436(3) . ?
O20 C1 1.209(3) . ?
C1 C2 1.473(3) . ?
C2 C3 1.393(3) . ?
C2 C7 1.384(3) . ?
C3 C4 1.390(3) . ?
C3 C10 1.502(3) . ?
C4 C5 1.402(3) . ?
C5 C6 1.394(3) . ?
C6 C7 1.395(3) . ?
C7 C8 1.507(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.386(3) . ?
C21 C26 1.392(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.395(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.382(3) . ?
C26 H26 0.9500 . ?
S37 O38 1.4352(16) . ?
S37 O39 1.4432(14) . ?
S37 C36 1.805(2) . ?
S37 C47 1.764(2) . ?
O35 C27 1.357(3) . ?
O35 C34 1.444(3) . ?
O40 C30 1.373(2) . ?
O40 C41 1.454(2) . ?
O42 C31 1.373(2) . ?
O42 C43 1.426(3) . ?
O44 C32 1.360(3) . ?
O44 C45 1.428(2) . ?
O46 C27 1.210(3) . ?
C27 C28 1.475(3) . ?
C28 C29 1.395(3) . ?
C28 C33 1.384(3) . ?
C29 C30 1.386(3) . ?
C29 C36 1.504(3) . ?
C30 C31 1.402(3) . ?
C31 C32 1.403(3) . ?
C32 C33 1.392(3) . ?
C33 C34 1.517(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C47 C48 1.390(3) . ?
C47 C52 1.395(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.387(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.388(3) . ?
C51 H51 0.9500 . ?
C51 C52 1.388(3) . ?
C52 H52 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O12 S11 O13 118.81(9) . . ?
O12 S11 C10 109.26(10) . . ?
O12 S11 C21 108.79(9) . . ?
O13 S11 C10 108.41(9) . . ?
O13 S11 C21 108.39(10) . . ?
C21 S11 C10 101.84(9) . . ?
C1 O9 C8 110.97(15) . . ?
C4 O14 C15 114.62(17) . . ?
C5 O16 C17 113.35(16) . . ?
C6 O18 C19 117.54(17) . . ?
O9 C1 C2 108.29(17) . . ?
O20 C1 O9 121.12(19) . . ?
O20 C1 C2 130.59(19) . . ?
C3 C2 C1 128.04(18) . . ?
C7 C2 C1 108.19(18) . . ?
C7 C2 C3 123.43(19) . . ?
C2 C3 C10 122.02(18) . . ?
C4 C3 C2 116.56(18) . . ?
C4 C3 C10 121.34(18) . . ?
O14 C4 C3 119.14(17) . . ?
O14 C4 C5 119.79(18) . . ?
C3 C4 C5 120.76(19) . . ?
O16 C5 C4 118.47(18) . . ?
O16 C5 C6 119.75(18) . . ?
C6 C5 C4 121.77(19) . . ?
O18 C6 C5 116.16(18) . . ?
O18 C6 C7 126.09(18) . . ?
C5 C6 C7 117.55(18) . . ?
C2 C7 C6 119.88(19) . . ?
C2 C7 C8 108.01(18) . . ?
C6 C7 C8 131.89(18) . . ?
O9 C8 C7 104.45(15) . . ?
O9 C8 H8A 110.9 . . ?
O9 C8 H8B 110.9 . . ?
C7 C8 H8A 110.9 . . ?
C7 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
S11 C10 H10A 109.3 . . ?
S11 C10 H10B 109.3 . . ?
C3 C10 S11 111.80(14) . . ?
C3 C10 H10A 109.3 . . ?
C3 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
O14 C15 H15A 109.5 . . ?
O14 C15 H15B 109.5 . . ?
O14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O16 C17 H17A 109.5 . . ?
O16 C17 H17B 109.5 . . ?
O16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O18 C19 H19A 109.5 . . ?
O18 C19 H19B 109.5 . . ?
O18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 S11 120.29(17) . . ?
C22 C21 C26 121.83(19) . . ?
C26 C21 S11 117.89(15) . . ?
C21 C22 H22 120.8 . . ?
C21 C22 C23 118.4(2) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.9(2) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 120.0(2) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 120.6 . . ?
C25 C26 C21 118.85(19) . . ?
C25 C26 H26 120.6 . . ?
O38 S37 O39 118.29(10) . . ?
O38 S37 C36 109.02(10) . . ?
O38 S37 C47 108.69(10) . . ?
O39 S37 C36 108.50(10) . . ?
O39 S37 C47 108.10(9) . . ?
C47 S37 C36 103.19(10) . . ?
C27 O35 C34 110.98(15) . . ?
C30 O40 C41 115.07(15) . . ?
C31 O42 C43 114.32(17) . . ?
C32 O44 C45 118.76(16) . . ?
O35 C27 C28 108.54(18) . . ?
O46 C27 O35 121.04(18) . . ?
O46 C27 C28 130.4(2) . . ?
C29 C28 C27 127.6(2) . . ?
C33 C28 C27 108.24(18) . . ?
C33 C28 C29 124.10(19) . . ?
C28 C29 C36 121.96(18) . . ?
C30 C29 C28 116.57(19) . . ?
C30 C29 C36 121.47(18) . . ?
O40 C30 C29 119.21(18) . . ?
O40 C30 C31 120.17(17) . . ?
C29 C30 C31 120.52(18) . . ?
O42 C31 C30 120.30(18) . . ?
O42 C31 C32 117.85(18) . . ?
C30 C31 C32 121.70(18) . . ?
O44 C32 C31 114.43(17) . . ?
O44 C32 C33 127.66(19) . . ?
C33 C32 C31 117.91(19) . . ?
C28 C33 C32 119.12(19) . . ?
C28 C33 C34 107.72(18) . . ?
C32 C33 C34 133.14(19) . . ?
O35 C34 C33 104.46(17) . . ?
O35 C34 H34A 110.9 . . ?
O35 C34 H34B 110.9 . . ?
C33 C34 H34A 110.9 . . ?
C33 C34 H34B 110.9 . . ?
H34A C34 H34B 108.9 . . ?
S37 C36 H36A 109.4 . . ?
S37 C36 H36B 109.4 . . ?
C29 C36 S37 111.27(14) . . ?
C29 C36 H36A 109.4 . . ?
C29 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
O40 C41 H41A 109.5 . . ?
O40 C41 H41B 109.5 . . ?
O40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O42 C43 H43A 109.5 . . ?
O42 C43 H43B 109.5 . . ?
O42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O44 C45 H45A 109.5 . . ?
O44 C45 H45B 109.5 . . ?
O44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C48 C47 S37 119.73(17) . . ?
C48 C47 C52 121.4(2) . . ?
C52 C47 S37 118.90(17) . . ?
C47 C48 H48 120.5 . . ?
C49 C48 C47 118.9(2) . . ?
C49 C48 H48 120.5 . . ?
C48 C49 H49 119.9 . . ?
C50 C49 C48 120.3(2) . . ?
C50 C49 H49 119.9 . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.5(2) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.1(2) . . ?
C52 C51 H51 120.0 . . ?
C47 C52 H52 120.6 . . ?
C51 C52 C47 118.9(2) . . ?
C51 C52 H52 120.5 . . ?

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
S11 C21 C22 C23 -179.78(17) . . . . ?
S11 C21 C26 C25 -179.77(16) . . . . ?
O9 C1 C2 C3 176.15(19) . . . . ?
O9 C1 C2 C7 2.8(2) . . . . ?
O12 S11 C10 C3 82.37(16) . . . . ?
O12 S11 C21 C22 15.7(2) . . . . ?
O12 S11 C21 C26 -164.91(16) . . . . ?
O13 S11 C10 C3 -48.49(17) . . . . ?
O13 S11 C21 C22 146.22(17) . . . . ?
O13 S11 C21 C26 -34.41(19) . . . . ?
O14 C4 C5 O16 5.6(3) . . . . ?
O14 C4 C5 C6 -175.91(18) . . . . ?
O16 C5 C6 O18 -4.1(3) . . . . ?
O16 C5 C6 C7 -179.17(18) . . . . ?
O18 C6 C7 C2 -175.0(2) . . . . ?
O18 C6 C7 C8 -1.2(4) . . . . ?
O20 C1 C2 C3 -3.2(4) . . . . ?
O20 C1 C2 C7 -176.6(2) . . . . ?
C1 O9 C8 C7 -0.5(2) . . . . ?
C1 C2 C3 C4 -170.8(2) . . . . ?
C1 C2 C3 C10 6.1(3) . . . . ?
C1 C2 C7 C6 172.11(18) . . . . ?
C1 C2 C7 C8 -3.0(2) . . . . ?
C2 C3 C4 O14 173.88(18) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C2 C3 C10 S11 85.8(2) . . . . ?
C2 C7 C8 O9 2.2(2) . . . . ?
C3 C2 C7 C6 -1.7(3) . . . . ?
C3 C2 C7 C8 -176.78(19) . . . . ?
C3 C4 C5 O16 179.16(18) . . . . ?
C3 C4 C5 C6 -2.4(3) . . . . ?
C4 C3 C10 S11 -97.4(2) . . . . ?
C4 C5 C6 O18 177.48(19) . . . . ?
C4 C5 C6 C7 2.4(3) . . . . ?
C5 C6 C7 C2 -0.4(3) . . . . ?
C5 C6 C7 C8 173.3(2) . . . . ?
C6 C7 C8 O9 -172.1(2) . . . . ?
C7 C2 C3 C4 1.7(3) . . . . ?
C7 C2 C3 C10 178.62(19) . . . . ?
C8 O9 C1 O20 178.08(19) . . . . ?
C8 O9 C1 C2 -1.3(2) . . . . ?
C10 S11 C21 C22 -99.59(19) . . . . ?
C10 S11 C21 C26 79.78(18) . . . . ?
C10 C3 C4 O14 -3.1(3) . . . . ?
C10 C3 C4 C5 -176.63(19) . . . . ?
C15 O14 C4 C3 111.0(2) . . . . ?
C15 O14 C4 C5 -75.4(2) . . . . ?
C17 O16 C5 C4 -99.2(2) . . . . ?
C17 O16 C5 C6 82.3(2) . . . . ?
C19 O18 C6 C5 146.12(19) . . . . ?
C19 O18 C6 C7 -39.3(3) . . . . ?
C21 S11 C10 C3 -162.67(15) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C22 C21 C26 C25 -0.4(3) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C23 C24 C25 C26 0.6(3) . . . . ?
C24 C25 C26 C21 -0.3(3) . . . . ?
C26 C21 C22 C23 0.9(3) . . . . ?
S37 C47 C48 C49 178.16(17) . . . . ?
S37 C47 C52 C51 -178.19(16) . . . . ?
O35 C27 C28 C29 179.4(2) . . . . ?
O35 C27 C28 C33 -2.8(2) . . . . ?
O38 S37 C36 C29 -87.66(16) . . . . ?
O38 S37 C47 C48 -17.9(2) . . . . ?
O38 S37 C47 C52 161.44(17) . . . . ?
O39 S37 C36 C29 42.44(17) . . . . ?
O39 S37 C47 C48 -147.48(17) . . . . ?
O39 S37 C47 C52 31.9(2) . . . . ?
O40 C30 C31 O42 -5.5(3) . . . . ?
O40 C30 C31 C32 179.02(18) . . . . ?
O42 C31 C32 O44 1.2(3) . . . . ?
O42 C31 C32 C33 -178.39(18) . . . . ?
O44 C32 C33 C28 -179.0(2) . . . . ?
O44 C32 C33 C34 3.0(4) . . . . ?
O46 C27 C28 C29 -1.3(4) . . . . ?
O46 C27 C28 C33 176.5(2) . . . . ?
C27 O35 C34 C33 -0.1(2) . . . . ?
C27 C28 C29 C30 175.3(2) . . . . ?
C27 C28 C29 C36 -5.1(3) . . . . ?
C27 C28 C33 C32 -175.81(19) . . . . ?
C27 C28 C33 C34 2.7(2) . . . . ?
C28 C29 C30 O40 -176.55(17) . . . . ?
C28 C29 C30 C31 -0.2(3) . . . . ?
C28 C29 C36 S37 -83.9(2) . . . . ?
C28 C33 C34 O35 -1.7(2) . . . . ?
C29 C28 C33 C32 2.0(3) . . . . ?
C29 C28 C33 C34 -179.4(2) . . . . ?
C29 C30 C31 O42 178.18(18) . . . . ?
C29 C30 C31 C32 2.7(3) . . . . ?
C30 C29 C36 S37 95.7(2) . . . . ?
C30 C31 C32 O44 176.71(19) . . . . ?
C30 C31 C32 C33 -2.8(3) . . . . ?
C31 C32 C33 C28 0.5(3) . . . . ?
C31 C32 C33 C34 -177.6(2) . . . . ?
C32 C33 C34 O35 176.5(2) . . . . ?
C33 C28 C29 C30 -2.2(3) . . . . ?
C33 C28 C29 C36 177.46(19) . . . . ?
C34 O35 C27 O46 -177.7(2) . . . . ?
C34 O35 C27 C28 1.7(2) . . . . ?
C36 S37 C47 C48 97.72(19) . . . . ?
C36 S37 C47 C52 -82.93(19) . . . . ?
C36 C29 C30 O40 3.8(3) . . . . ?
C36 C29 C30 C31 -179.87(19) . . . . ?
C41 O40 C30 C29 -114.1(2) . . . . ?
C41 O40 C30 C31 69.6(2) . . . . ?
C43 O42 C31 C30 80.6(3) . . . . ?
C43 O42 C31 C32 -103.8(2) . . . . ?
C45 O44 C32 C31 -178.09(18) . . . . ?
C45 O44 C32 C33 1.4(3) . . . . ?
C47 S37 C36 C29 156.94(15) . . . . ?
C47 C48 C49 C50 0.2(3) . . . . ?
C48 C47 C52 C51 1.2(3) . . . . ?
C48 C49 C50 C51 0.7(4) . . . . ?
C49 C50 C51 C52 -0.7(3) . . . . ?
C50 C51 C52 C47 -0.2(3) . . . . ?
C52 C47 C48 C49 -1.2(3) . . . . ?

_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 1.178
_oxdiff_exptl_absorpt_empirical_full_min 0.884
####################################################################### 
# 
# 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_241080lt_auto
_database_code_depnum_ccdc_archive 'CCDC 2430325'
loop_
_audit_author_name
_audit_author_address
'Meng-Yang Chang'
;Kaohsiung Medical University
Taiwan
;
_audit_update_record             
;
2025-03-10 deposited with the CCDC.	2025-06-16 downloaded from the CCDC.
;
_audit_creation_date             2024-11-06
_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         'C12 H12 O6'
_chemical_formula_sum            'C12 H12 O6'
_chemical_formula_weight         252.22
_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'
O O 0.0492 0.0322 '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                   3.8823(2)
_cell_length_b                   30.4422(18)
_cell_length_c                   9.0099(6)
_cell_angle_alpha                90
_cell_angle_beta                 94.758(5)
_cell_angle_gamma                90
_cell_volume                     1061.18(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2401
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.0000
_cell_measurement_theta_min      5.1440
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.786
_exptl_absorpt_coefficient_mu    1.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73972
_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    1.579
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5492
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.238
_diffrn_reflns_theta_min         5.136
_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 0.992
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -111.00 -86.00   0.50    0.09    --  -57.02 -30.00  60.00   50
  2  ω   -120.00 -94.00   0.50    0.09    --  -77.69 -30.00  30.00   52
  3  ω   -123.00 -90.00   0.50    0.09    --  -77.69 -30.00   0.00   66
  4  ω   -130.00 -87.00   0.50    0.09    --  -77.69 -30.00 150.00   86
  5  ω   -126.00 -99.00   0.50    0.09    --  -77.69 -30.00 -90.00   54
  6  ω   -121.00 -94.00   0.50    0.09    --  -77.69 -30.00-150.00   54
  7  ω    -78.00 -33.00   0.50    0.09    --  -77.69 111.00-180.00   90
  8  ω    -84.00 -59.00   0.50    0.09    --  -77.69  95.00 -93.00   50
  9  ω    -72.00 -46.00   0.50    0.09    --  -68.11  95.00 -93.00   52
 10  ω    -53.00 -12.00   0.50    0.09    --  -57.02  95.00 -93.00   82
 11  ω     53.00  78.00   0.50    0.09    --   83.08 -95.00-180.00   50
 12  ω     58.00  86.00   0.50    0.09    --   83.08 -95.00-120.00   56
 13  ω     39.00  72.00   0.50    0.09    --   83.08-111.00 150.00   66
 14  ω     31.00  56.00   0.50    0.09    --   67.72 -95.00 156.00   50
 15  ω     38.00  63.00   0.50    0.09    --   83.08 -95.00 156.00   50
 16  ω     11.00  36.00   0.50    0.09    --   55.91 -95.00 156.00   50
 17  ω     40.00  90.00   0.50    0.09    --   83.08 -95.00 -30.00  100
 18  ω     76.00 110.00   0.50    0.09    --   55.91  30.00 -90.00   68
 19  ω     76.00 121.00   0.50    0.09    --   67.72  30.00-150.00   90
 20  ω     91.00 126.00   0.50    0.09    --   83.08  30.00-120.00   70
 21  ω     96.00 121.00   0.50    0.09    --   83.08  30.00   0.00   50
 22  ω     90.00 120.00   0.50    0.09    --   83.08  30.00  30.00   60
 23  ω     90.00 137.00   0.50    0.09    --   83.08  30.00 120.00   94
;
_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      0.0987500000
_diffrn_orient_matrix_UB_12      -0.0399811000
_diffrn_orient_matrix_UB_13      -0.0921552000
_diffrn_orient_matrix_UB_21      0.1164985000
_diffrn_orient_matrix_UB_22      -0.0247766000
_diffrn_orient_matrix_UB_23      0.1446718000
_diffrn_orient_matrix_UB_31      -0.3677945000
_diffrn_orient_matrix_UB_32      -0.0186137000
_diffrn_orient_matrix_UB_33      0.0056795000
_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                1499
_reflns_number_total             2010
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.326
_refine_diff_density_min         -0.400
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0040(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2010
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0781
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.081
_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)+(0.1193P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1719
_refine_ls_wR_factor_ref         0.1881
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C9(H9A,H9B), C11(H11A,H11B)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C)
;
_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
O5 O 0.6630(5) 0.72843(6) 0.5022(2) 0.0341(5) Uani 1 1 d . . . . .
O10 O 0.3507(5) 0.56079(6) 0.7664(2) 0.0327(5) Uani 1 1 d . . . . .
O12 O 0.1810(5) 0.54388(6) 0.5178(2) 0.0304(5) Uani 1 1 d . . . . .
O14 O -0.0360(5) 0.56769(6) 0.2434(2) 0.0347(5) Uani 1 1 d . . . . .
O16 O 0.0498(5) 0.65033(6) 0.1400(2) 0.0324(5) Uani 1 1 d . . . . .
O18 O 0.8115(5) 0.69566(6) 0.7211(2) 0.0381(6) Uani 1 1 d . . . . .
C1 C 0.1407(7) 0.59840(8) 0.3309(3) 0.0273(6) Uani 1 1 d . . . . .
C2 C 0.1930(7) 0.64124(8) 0.2799(3) 0.0263(6) Uani 1 1 d . . . . .
C3 C 0.3737(7) 0.67017(8) 0.3766(3) 0.0267(6) Uani 1 1 d . . . . .
C4 C 0.4801(7) 0.71774(8) 0.3597(3) 0.0316(7) Uani 1 1 d . . . . .
H4A H 0.632959 0.721059 0.277734 0.038 Uiso 1 1 calc R U . . .
H4B H 0.275204 0.736834 0.339460 0.038 Uiso 1 1 calc R U . . .
C6 C 0.6688(7) 0.69342(8) 0.5969(3) 0.0301(6) Uani 1 1 d . . . . .
C7 C 0.4848(7) 0.65705(8) 0.5202(3) 0.0272(6) Uani 1 1 d . . . . .
C8 C 0.4223(7) 0.61514(8) 0.5765(3) 0.0272(6) Uani 1 1 d . . . . .
C9 C 0.5185(8) 0.60168(8) 0.7347(3) 0.0309(6) Uani 1 1 d . . . . .
H9A H 0.772347 0.598123 0.750925 0.037 Uiso 1 1 calc R U . . .
H9B H 0.447367 0.624818 0.803073 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3826(7) 0.53075(9) 0.6508(3) 0.0325(7) Uani 1 1 d . . . . .
H11A H 0.305327 0.501411 0.681967 0.039 Uiso 1 1 calc R U . . .
H11B H 0.628513 0.528453 0.630301 0.039 Uiso 1 1 calc R U . . .
C13 C 0.2501(7) 0.58643(8) 0.4769(3) 0.0274(6) Uani 1 1 d . . . . .
C15 C 0.1071(8) 0.55677(10) 0.1056(3) 0.0377(7) Uani 1 1 d . . . . .
H15A H -0.048282 0.567190 0.021740 0.056 Uiso 1 1 calc R U . . .
H15B H 0.133511 0.524835 0.098775 0.056 Uiso 1 1 calc R U . . .
H15C H 0.333432 0.570847 0.102681 0.056 Uiso 1 1 calc R U . . .
C17 C 0.2122(7) 0.68347(9) 0.0560(3) 0.0346(7) Uani 1 1 d . . . . .
H17A H 0.112851 0.682891 -0.047565 0.052 Uiso 1 1 calc R U . . .
H17B H 0.461057 0.677690 0.059129 0.052 Uiso 1 1 calc R U . . .
H17C H 0.173511 0.712411 0.099248 0.052 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O5 C4 1.452(3) . ?
O5 C6 1.364(3) . ?
O10 C9 1.444(3) . ?
O10 C11 1.399(3) . ?
O12 C11 1.433(3) . ?
O12 C13 1.379(3) . ?
O14 C1 1.370(3) . ?
O14 C15 1.440(3) . ?
O16 C2 1.363(3) . ?
O16 C17 1.438(3) . ?
O18 C6 1.208(3) . ?
C1 C2 1.403(4) . ?
C1 C13 1.396(4) . ?
C2 C3 1.387(4) . ?
C3 C4 1.517(3) . ?
C3 C7 1.388(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C6 C7 1.460(4) . ?
C7 C8 1.402(3) . ?
C8 C9 1.500(4) . ?
C8 C13 1.385(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
C6 O5 C4 111.1(2) . . ?
C11 O10 C9 110.3(2) . . ?
C13 O12 C11 112.38(19) . . ?
C1 O14 C15 116.3(2) . . ?
C2 O16 C17 117.8(2) . . ?
O14 C1 C2 121.7(2) . . ?
O14 C1 C13 117.6(2) . . ?
C13 C1 C2 120.7(2) . . ?
O16 C2 C1 115.6(2) . . ?
O16 C2 C3 126.7(2) . . ?
C3 C2 C1 117.6(2) . . ?
C2 C3 C4 132.1(2) . . ?
C2 C3 C7 120.3(2) . . ?
C7 C3 C4 107.6(2) . . ?
O5 C4 C3 104.0(2) . . ?
O5 C4 H4A 110.9 . . ?
O5 C4 H4B 110.9 . . ?
C3 C4 H4A 110.9 . . ?
C3 C4 H4B 110.9 . . ?
H4A C4 H4B 109.0 . . ?
O5 C6 C7 108.3(2) . . ?
O18 C6 O5 121.2(2) . . ?
O18 C6 C7 130.5(3) . . ?
C3 C7 C6 109.0(2) . . ?
C3 C7 C8 123.3(2) . . ?
C8 C7 C6 127.7(3) . . ?
C7 C8 C9 123.8(2) . . ?
C13 C8 C7 115.4(2) . . ?
C13 C8 C9 120.8(2) . . ?
O10 C9 C8 110.0(2) . . ?
O10 C9 H9A 109.7 . . ?
O10 C9 H9B 109.7 . . ?
C8 C9 H9A 109.7 . . ?
C8 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
O10 C11 O12 111.4(2) . . ?
O10 C11 H11A 109.4 . . ?
O10 C11 H11B 109.4 . . ?
O12 C11 H11A 109.4 . . ?
O12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
O12 C13 C1 116.5(2) . . ?
O12 C13 C8 120.9(2) . . ?
C8 C13 C1 122.6(2) . . ?
O14 C15 H15A 109.5 . . ?
O14 C15 H15B 109.5 . . ?
O14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O16 C17 H17A 109.5 . . ?
O16 C17 H17B 109.5 . . ?
O16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
O5 C6 C7 C3 1.3(3) . . . . ?
O5 C6 C7 C8 -178.6(3) . . . . ?
O14 C1 C2 O16 1.5(4) . . . . ?
O14 C1 C2 C3 179.7(2) . . . . ?
O14 C1 C13 O12 2.4(4) . . . . ?
O14 C1 C13 C8 -178.2(2) . . . . ?
O16 C2 C3 C4 -2.8(5) . . . . ?
O16 C2 C3 C7 175.5(2) . . . . ?
O18 C6 C7 C3 -178.4(3) . . . . ?
O18 C6 C7 C8 1.7(5) . . . . ?
C1 C2 C3 C4 179.2(3) . . . . ?
C1 C2 C3 C7 -2.4(4) . . . . ?
C2 C1 C13 O12 178.7(2) . . . . ?
C2 C1 C13 C8 -1.9(4) . . . . ?
C2 C3 C4 O5 -180.0(3) . . . . ?
C2 C3 C7 C6 179.6(2) . . . . ?
C2 C3 C7 C8 -0.5(4) . . . . ?
C3 C7 C8 C9 -175.4(3) . . . . ?
C3 C7 C8 C13 2.2(4) . . . . ?
C4 O5 C6 O18 179.5(3) . . . . ?
C4 O5 C6 C7 -0.2(3) . . . . ?
C4 C3 C7 C6 -1.7(3) . . . . ?
C4 C3 C7 C8 178.2(2) . . . . ?
C6 O5 C4 C3 -0.8(3) . . . . ?
C6 C7 C8 C9 4.5(4) . . . . ?
C6 C7 C8 C13 -177.9(3) . . . . ?
C7 C3 C4 O5 1.5(3) . . . . ?
C7 C8 C9 O10 166.7(2) . . . . ?
C7 C8 C13 O12 178.4(2) . . . . ?
C7 C8 C13 C1 -1.0(4) . . . . ?
C9 O10 C11 O12 -69.3(3) . . . . ?
C9 C8 C13 O12 -4.0(4) . . . . ?
C9 C8 C13 C1 176.7(2) . . . . ?
C11 O10 C9 C8 45.6(3) . . . . ?
C11 O12 C13 C1 163.4(2) . . . . ?
C11 O12 C13 C8 -16.0(3) . . . . ?
C13 O12 C11 O10 52.6(3) . . . . ?
C13 C1 C2 O16 -174.6(2) . . . . ?
C13 C1 C2 C3 3.6(4) . . . . ?
C13 C8 C9 O10 -10.8(4) . . . . ?
C15 O14 C1 C2 60.4(3) . . . . ?
C15 O14 C1 C13 -123.4(3) . . . . ?
C17 O16 C2 C1 -152.1(2) . . . . ?
C17 O16 C2 C3 29.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.609
_oxdiff_exptl_absorpt_empirical_full_min 0.566
