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

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

data_exp_231_auto
_database_code_depnum_ccdc_archive 'CCDC 2314065'
loop_
_audit_author_name
_audit_author_address
'Shinsuke Inuki'
;Kyoto University
Japan
;
_audit_update_record             
;
2023-12-13 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_audit_creation_date             2023-04-29
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H32 N2 O7 S'
_chemical_formula_sum            'C21 H32 N2 O7 S'
_chemical_formula_weight         456.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         C21H32N2O7S
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'
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                   16.8319(2)
_cell_length_b                   10.57530(10)
_cell_length_c                   12.59590(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.0290(10)
_cell_angle_gamma                90
_cell_volume                     2236.56(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20801
_cell_measurement_temperature    93
_cell_measurement_theta_max      71.7700
_cell_measurement_theta_min      3.5280
_shelx_estimated_absorpt_T_max   0.851
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    1.673
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0165
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            24384
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.202
_diffrn_reflns_theta_min         4.942
_diffrn_ambient_temperature      93
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     39.00  93.00   0.50    0.50    --    5.00  60.00 120.00  108
  2  ω    -76.00 -38.00   0.50    0.50    --    5.00  60.00 150.00   76
  3  ω     27.00  93.00   0.50    0.50    --    5.00  50.00   0.00  132
  4  ω     51.00  94.00   0.50    0.50    --    5.00  60.00  90.00   86
  5  ω    -75.00 -29.00   0.50    0.50    --  -46.70  50.00 150.00   92
  6  ω    -10.00  42.00   0.50    0.50    --  -46.70  15.00 175.90  104
  7  ω     -2.00  42.00   0.50    0.50    --  -46.70  30.00 150.00   88
  8  ω   -136.00 -75.00   0.50    0.50    --  -46.70  20.00 150.00  122
  9  ω    -60.00 -33.00   0.50    0.50    --  -46.70  20.00 150.00   54
 10  ω    -33.00  -8.00   0.50    0.50    --  -97.40  25.00 179.53   50
 11  ω   -138.00-112.00   0.50    0.50    --  -97.40  46.00  -3.22   52
 12  ω   -187.00-153.00   0.50    0.50    --  -97.40  46.00  -3.22   68
 13  ω    -47.00 -21.00   0.50    0.50    --  -97.40  46.00  -3.22   52
 14  ω   -166.00-140.00   0.50    0.50    --  -97.40  41.00  -7.93   52
 15  ω   -125.00 -98.00   0.50    0.50    --  -97.40  25.00 179.53   54
 16  ω    -49.00  -8.00   0.50    0.50    --  -97.40   5.00 175.12   82
 17  ω    -60.00 -10.00   0.50    0.50    --  -97.40  27.00  -7.07  100
 18  ω   -187.00 -64.00   0.50    0.50    --  -97.40   0.00   0.00  246
 19  ω   -125.00 -90.00   0.50    0.50    --  -97.40  27.00  -7.07   70
 20  ω    -52.00  -8.00   0.50    0.50    --  -97.40  43.00 178.01   88
 21  ω    -33.00  -8.00   0.50    0.50    --  -97.40  34.00 178.98   50
 22  ω    -69.00 -27.00   0.50    0.50    --  -97.40  50.00  -7.16   84
 23  ω   -139.00  -8.00   0.50    0.50    --  -97.40  40.00  60.00  262
 24  ω   -185.00 -90.00   0.50    0.50    --  -97.40  10.00   0.00  190
 25  ω    -42.00  -8.00   0.50    0.50    --  -97.40  10.00   0.00   68
 26  ω   -187.00-129.00   0.50    0.50    --  -97.40  27.00  -7.07  116
 27  ω   -187.00 -82.00   0.50    0.50    --  -97.40  50.00  -7.16  210
 28  ω    -48.00  -9.00   0.50    0.50    --  -97.40  40.00  30.00   78
 29  ω    -60.00 -26.00   0.50    0.50    --  -97.40  50.00  90.00   68
 30  ω   -142.00  -8.00   0.50    0.50    --  -97.40   0.00 150.00  268
 31  ω    -33.00  -8.00   0.50    0.50    --  -97.40  41.00  -7.93   50
 32  ω    -43.00  -9.00   0.50    0.50    --  -97.40  13.00 177.55   68
 33  ω   -187.00-161.00   0.50    0.50    --  -97.40  18.00  -6.05   52
 34  ω   -185.00-113.00   0.50    0.50    --  -97.40  43.00 178.01  144
 35  ω    -35.00 -10.00   0.50    0.50    --  -97.40  25.00 175.99   50
 36  ω   -146.00-108.00   0.50    0.50    --  -97.40   5.00 175.12   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0854588000
_diffrn_orient_matrix_UB_12      -0.0278510000
_diffrn_orient_matrix_UB_13      -0.0458815000
_diffrn_orient_matrix_UB_21      0.0308450000
_diffrn_orient_matrix_UB_22      -0.1133480000
_diffrn_orient_matrix_UB_23      -0.0619290000
_diffrn_orient_matrix_UB_31      -0.0128845000
_diffrn_orient_matrix_UB_32      -0.0870900000
_diffrn_orient_matrix_UB_33      0.0953789000
_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                4335
_reflns_number_total             4358
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.0063(3)
_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   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         4358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0351
_refine_ls_restrained_S_all      1.042
_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)+(0.0483P)²+1.2927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0913
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00B(H00B), C00N(H00N)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00C,H00D), C00I(H00E,H00H), C00R(H00U,H00V)
2.c Aromatic/amide H refined with riding coordinates:
 N00A(H00A), C00F(H00F), C00G(H00G), C00J(H00J), C00P(H00Q)
2.d Idealised Me refined as rotating group:
 C00L(H00I,H00K,H00L), C00O(H00M,H00O,H00P), C00Q(H00R,H00S,H00T), C00S(H00W,
 H00X,H00Y), C00T(H00Z,H,HA), C00V(H00,HB,HC)
2.e Idealised tetrahedral OH refined as rotating group:
 O008(H008)
;
_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
S001 S 0.68864(2) 0.51899(3) 0.91361(2) 0.01822(11) Uani 1 1 d . . . . .
O002 O 0.65848(5) 0.84857(8) 0.92224(7) 0.0167(2) Uani 1 1 d . . . . .
O003 O 0.75141(6) 0.56261(9) 0.98749(7) 0.0232(2) Uani 1 1 d . . . . .
O004 O 0.84655(5) 0.70296(9) 0.59604(7) 0.0188(2) Uani 1 1 d . . . . .
O005 O 0.84461(6) 0.81504(10) 0.74984(8) 0.0237(2) Uani 1 1 d . . . . .
O006 O 0.63995(6) 1.00839(9) 0.79588(7) 0.0190(2) Uani 1 1 d . . . . .
O007 O 0.62473(6) 0.44462(10) 0.94957(8) 0.0265(2) Uani 1 1 d . . . . .
O008 O 0.49202(6) 0.77175(11) 0.88592(9) 0.0295(2) Uani 1 1 d . . . . .
H008 H 0.535835 0.795396 0.915366 0.044 Uiso 1 1 calc R U . . .
N009 N 0.64921(6) 0.64523(10) 0.85835(8) 0.0167(2) Uani 1 1 d . . . . .
N00A N 0.73081(6) 0.73353(10) 0.66703(8) 0.0163(2) Uani 1 1 d . . . . .
H00A H 0.711980 0.676922 0.620634 0.020 Uiso 1 1 calc R U . . .
C00B C 0.69309(8) 0.76167(12) 0.84995(10) 0.0152(3) Uani 1 1 d . . . . .
H00B H 0.751375 0.749386 0.868082 0.018 Uiso 1 1 calc R U . . .
C00C C 0.67559(7) 0.80090(12) 0.73226(10) 0.0160(3) Uani 1 1 d . . . . .
C00D C 0.68067(8) 0.94416(12) 0.71612(10) 0.0182(3) Uani 1 1 d . . . . .
H00C H 0.737200 0.970718 0.720143 0.022 Uiso 1 1 calc R U . . .
H00D H 0.656408 0.966776 0.644767 0.022 Uiso 1 1 calc R U . . .
C00E C 0.73256(8) 0.42947(12) 0.81499(10) 0.0176(3) Uani 1 1 d . . . . .
C00F C 0.84823(8) 0.36929(13) 0.72738(11) 0.0221(3) Uani 1 1 d . . . . .
H00F H 0.903458 0.378527 0.718154 0.027 Uiso 1 1 calc R U . . .
C00G C 0.68704(8) 0.34137(13) 0.75523(11) 0.0202(3) Uani 1 1 d . . . . .
H00G H 0.631975 0.331485 0.765285 0.024 Uiso 1 1 calc R U . . .
C00H C 0.81065(8) 0.75679(12) 0.67678(10) 0.0174(3) Uani 1 1 d . . . . .
C00I C 0.59089(8) 0.75084(13) 0.70602(10) 0.0186(3) Uani 1 1 d . . . . .
H00E H 0.584635 0.722359 0.631026 0.022 Uiso 1 1 calc R U . . .
H00H H 0.551394 0.818304 0.716341 0.022 Uiso 1 1 calc R U . . .
C00J C 0.81299(8) 0.44498(13) 0.80056(11) 0.0216(3) Uani 1 1 d . . . . .
H00J H 0.843432 0.506635 0.840316 0.026 Uiso 1 1 calc R U . . .
C00K C 0.93278(8) 0.72251(13) 0.58703(10) 0.0193(3) Uani 1 1 d . . . . .
C00L C 0.98051(8) 0.66024(15) 0.67984(12) 0.0251(3) Uani 1 1 d . . . . .
H00I H 0.969548 0.703243 0.746162 0.038 Uiso 1 1 calc R U . . .
H00K H 1.037464 0.666292 0.668971 0.038 Uiso 1 1 calc R U . . .
H00L H 0.965258 0.571050 0.684184 0.038 Uiso 1 1 calc R U . . .
C00M C 0.80408(8) 0.27962(12) 0.66688(10) 0.0195(3) Uani 1 1 d . . . . .
C00N C 0.57787(8) 0.63911(13) 0.78154(10) 0.0191(3) Uani 1 1 d . . . . .
H00N H 0.577802 0.557733 0.741104 0.023 Uiso 1 1 calc R U . . .
C00O C 0.95126(9) 0.86268(14) 0.57789(13) 0.0270(3) Uani 1 1 d . . . . .
H00M H 0.914075 0.901163 0.523872 0.040 Uiso 1 1 calc R U . . .
H00O H 1.005911 0.873374 0.557231 0.040 Uiso 1 1 calc R U . . .
H00P H 0.945693 0.903848 0.646677 0.040 Uiso 1 1 calc R U . . .
C00P C 0.72316(8) 0.26818(13) 0.68078(11) 0.0206(3) Uani 1 1 d . . . . .
H00Q H 0.692105 0.209354 0.638676 0.025 Uiso 1 1 calc R U . . .
C00Q C 0.75678(8) 1.01945(13) 0.92215(11) 0.0216(3) Uani 1 1 d . . . . .
H00R H 0.772717 1.008791 0.997961 0.032 Uiso 1 1 calc R U . . .
H00S H 0.763574 1.108096 0.902011 0.032 Uiso 1 1 calc R U . . .
H00T H 0.790052 0.965680 0.880013 0.032 Uiso 1 1 calc R U . . .
C00R C 0.50125(8) 0.65088(14) 0.83886(12) 0.0251(3) Uani 1 1 d . . . . .
H00U H 0.455178 0.634649 0.787410 0.030 Uiso 1 1 calc R U . . .
H00V H 0.501110 0.585392 0.895005 0.030 Uiso 1 1 calc R U . . .
C00S C 0.61538(9) 1.05059(14) 0.97234(11) 0.0238(3) Uani 1 1 d . . . . .
H00W H 0.560091 1.025630 0.953626 0.036 Uiso 1 1 calc R U . . .
H00X H 0.620940 1.142037 0.962696 0.036 Uiso 1 1 calc R U . . .
H00Y H 0.629789 1.028608 1.046796 0.036 Uiso 1 1 calc R U . . .
C00T C 0.94637(9) 0.65448(16) 0.48376(12) 0.0282(3) Uani 1 1 d . . . . .
H00Z H 0.929288 0.566227 0.488796 0.042 Uiso 1 1 calc R U . . .
H H 1.003111 0.657305 0.471004 0.042 Uiso 1 1 calc R U . . .
HA H 0.915483 0.696001 0.424793 0.042 Uiso 1 1 calc R U . . .
C00U C 0.66991(8) 0.98186(12) 0.90117(10) 0.0177(3) Uani 1 1 d . . . . .
C00V C 0.84404(9) 0.19738(14) 0.58894(12) 0.0268(3) Uani 1 1 d . . . . .
H00 H 0.842272 0.239422 0.519474 0.040 Uiso 1 1 calc R U . . .
HB H 0.816233 0.116073 0.581930 0.040 Uiso 1 1 calc R U . . .
HC H 0.899619 0.183106 0.614652 0.040 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
S001 O003 1.4342(10) . ?
S001 O007 1.4315(11) . ?
S001 N009 1.6255(11) . ?
S001 C00E 1.7650(13) . ?
O002 C00B 1.4448(15) . ?
O002 C00U 1.4497(15) . ?
O004 C00H 1.3454(15) . ?
O004 C00K 1.4783(15) . ?
O005 C00H 1.2162(16) . ?
O006 C00D 1.4274(15) . ?
O006 C00U 1.4134(16) . ?
O008 C00R 1.4221(18) . ?
N009 C00B 1.4436(16) . ?
N009 C00N 1.4895(16) . ?
N00A C00C 1.4675(16) . ?
N00A C00H 1.3631(17) . ?
C00B C00C 1.5476(17) . ?
C00C C00D 1.5318(18) . ?
C00C C00I 1.5349(18) . ?
C00E C00G 1.3931(19) . ?
C00E C00J 1.388(2) . ?
C00F C00J 1.385(2) . ?
C00F C00M 1.3973(19) . ?
C00G C00P 1.3887(19) . ?
C00I C00N 1.5422(18) . ?
C00K C00L 1.5211(19) . ?
C00K C00O 1.521(2) . ?
C00K C00T 1.5178(19) . ?
C00M C00P 1.391(2) . ?
C00M C00V 1.5051(19) . ?
C00N C00R 1.5267(19) . ?
C00Q C00U 1.5205(19) . ?
C00S C00U 1.5133(18) . ?

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
O003 S001 N009 105.88(6) . . ?
O003 S001 C00E 107.66(6) . . ?
O007 S001 O003 120.47(6) . . ?
O007 S001 N009 107.07(6) . . ?
O007 S001 C00E 106.81(6) . . ?
N009 S001 C00E 108.53(6) . . ?
C00B O002 C00U 116.01(9) . . ?
C00H O004 C00K 119.63(10) . . ?
C00U O006 C00D 114.13(10) . . ?
C00B N009 S001 122.43(9) . . ?
C00B N009 C00N 112.50(10) . . ?
C00N N009 S001 121.92(9) . . ?
C00H N00A C00C 121.40(11) . . ?
O002 C00B C00C 112.04(10) . . ?
N009 C00B O002 105.39(10) . . ?
N009 C00B C00C 103.59(10) . . ?
N00A C00C C00B 108.71(10) . . ?
N00A C00C C00D 111.24(10) . . ?
N00A C00C C00I 109.10(10) . . ?
C00D C00C C00B 112.56(10) . . ?
C00D C00C C00I 111.85(11) . . ?
C00I C00C C00B 103.02(10) . . ?
O006 C00D C00C 110.07(10) . . ?
C00G C00E S001 119.83(10) . . ?
C00J C00E S001 119.30(10) . . ?
C00J C00E C00G 120.84(12) . . ?
C00J C00F C00M 121.26(13) . . ?
C00P C00G C00E 119.17(12) . . ?
O004 C00H N00A 110.36(11) . . ?
O005 C00H O004 125.04(12) . . ?
O005 C00H N00A 124.58(12) . . ?
C00C C00I C00N 107.55(10) . . ?
C00F C00J C00E 119.07(12) . . ?
O004 C00K C00L 110.42(11) . . ?
O004 C00K C00O 110.44(11) . . ?
O004 C00K C00T 101.97(10) . . ?
C00O C00K C00L 112.36(12) . . ?
C00T C00K C00L 110.50(12) . . ?
C00T C00K C00O 110.68(12) . . ?
C00F C00M C00V 120.20(13) . . ?
C00P C00M C00F 118.58(12) . . ?
C00P C00M C00V 121.22(12) . . ?
N009 C00N C00I 102.96(10) . . ?
N009 C00N C00R 111.01(11) . . ?
C00R C00N C00I 112.99(11) . . ?
C00G C00P C00M 121.04(12) . . ?
O008 C00R C00N 113.02(11) . . ?
O002 C00U C00Q 111.14(11) . . ?
O002 C00U C00S 105.35(10) . . ?
O006 C00U O002 108.76(10) . . ?
O006 C00U C00Q 112.74(11) . . ?
O006 C00U C00S 105.62(11) . . ?
C00S C00U C00Q 112.79(11) . . ?

_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 1.283
_oxdiff_exptl_absorpt_empirical_full_min 0.728
####################################################################### 
# 
# 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_exp_235_auto
_database_code_depnum_ccdc_archive 'CCDC 2314066'
loop_
_audit_author_name
_audit_author_address
'Shinsuke Inuki'
;Kyoto University
Japan
;
_audit_update_record             
;
2023-12-13 deposited with the CCDC.	2024-01-19 downloaded from the CCDC.
;
_audit_creation_date             2022-12-28
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H32 N2 O7 S'
_chemical_formula_sum            'C21 H32 N2 O7 S'
_chemical_formula_weight         456.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         C21H32N2O7S
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'
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                   10.5663(2)
_cell_length_b                   16.3098(3)
_cell_length_c                   13.8053(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.809(2)
_cell_angle_gamma                90
_cell_volume                     2344.35(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16919
_cell_measurement_temperature    93
_cell_measurement_theta_max      71.8810
_cell_measurement_theta_min      4.2320
_shelx_estimated_absorpt_T_max   0.857
_shelx_estimated_absorpt_T_min   0.857
_exptl_absorpt_coefficient_mu    1.596
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34519
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.169
_diffrn_reflns_theta_min         4.232
_diffrn_ambient_temperature      93
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -84.00  94.00   0.50    0.50    --    5.00  20.00   0.00  356
  2  ω    -84.00 -26.00   0.50    0.50    --    5.00  50.00 150.00  116
  3  ω    -84.00 -38.00   0.50    0.50    --    5.00  60.00  30.00   92
  4  ω   -136.00  43.00   0.50    0.50    --  -46.80  43.00  -5.62  358
  5  ω      9.00  43.00   0.50    0.50    --  -46.80  45.00  33.77   68
  6  ω   -136.00 -37.00   0.50    0.50    --  -46.80  60.00 150.00  198
  7  ω   -187.00  -8.00   0.50    0.50    --  -97.40  40.00  84.40  358
  8  ω   -187.00  -8.00   0.50    0.50    --  -97.40  44.00 104.34  358
  9  ω   -187.00 -37.00   0.50    0.50    --  -97.40  59.00  51.98  300
 10  ω   -187.00  -8.00   0.50    0.50    --  -97.40  12.00  -4.65  358
 11  ω   -187.00  -8.00   0.50    0.50    --  -97.40  43.00  58.66  358
 12  ω    -45.00  -8.00   0.50    0.50    --  -97.40  40.00  69.10   74
 13  ω   -115.00 -39.00   0.50    0.50    --  -97.40  60.00  63.94  152
 14  ω   -185.00 -88.00   0.50    0.50    --  -97.40  49.00  -8.64  194
 15  ω   -187.00 -43.00   0.50    0.50    --  -97.40  59.00 116.40  288
 16  ω   -183.00 -62.00   0.50    0.50    --  -97.40  60.00  -8.79  242
 17  ω   -177.00 -95.00   0.50    0.50    --  -97.40   0.00   0.00  164
 18  ω   -117.00  -9.00   0.50    0.50    --  -97.40  45.00  24.57  216
 19  ω   -186.00-161.00   0.50    0.50    --  -97.40  40.00   0.00   50
 20  ω    -84.00 -19.00   0.50    0.50    --  -97.40  40.00   0.00  130
 21  ω    -36.00 -10.00   0.50    0.50    --  -97.40  44.00  97.79   52
 22  ω    -37.00  -8.00   0.50    0.50    --  -97.40  40.00  60.00   58
 23  ω   -181.00-154.00   0.50    0.50    --  -97.40  60.00  49.96   54
 24  ω   -166.00-119.00   0.50    0.50    --  -97.40  60.00  63.94   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RCD3): quarter-chi single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1017569000
_diffrn_orient_matrix_UB_12      -0.0446278000
_diffrn_orient_matrix_UB_13      -0.0748398000
_diffrn_orient_matrix_UB_21      -0.0831502000
_diffrn_orient_matrix_UB_22      0.0780756000
_diffrn_orient_matrix_UB_23      -0.0117539000
_diffrn_orient_matrix_UB_31      0.0681227000
_diffrn_orient_matrix_UB_32      0.0288074000
_diffrn_orient_matrix_UB_33      -0.0841648000
_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                4090
_reflns_number_total             4575
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.473
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         4575
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0411
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+0.9205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1037
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00B(H00B), C00F(H00F)
2.b Secondary CH2 refined with riding coordinates:
 C00C(H00C,H00D), C00N(H00H,H00I), C00O(H00J,H00K)
2.c Aromatic/amide H refined with riding coordinates:
 N00A(H00A), C00E(H00E), C00G(H00G), C00L(H00L), C00M(H00M)
2.d Idealised Me refined as rotating group:
 C00P(H00N,H00O,H00P), C00Q(H00Q,H00R,H00S), C00R(H00T,H00U,H00V), C00T(H00W,
 H00X,H00Y), C00U(H00Z,H,HA), C00V(H00,HB,HC)
2.e Idealised tetrahedral OH refined as rotating group:
 O003(H003)
;
_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
S001 S 0.66017(3) 0.35740(2) 0.49476(2) 0.02614(11) Uani 1 1 d . . . . .
O002 O 0.58627(10) 0.39659(6) 0.69672(7) 0.0261(2) Uani 1 1 d . . . . .
O003 O 0.56887(10) 0.11799(6) 0.54190(7) 0.0288(2) Uani 1 1 d . . . . .
H003 H 0.540384 0.126042 0.482059 0.043 Uiso 1 1 calc R U . . .
O004 O 0.51491(11) 0.35503(6) 0.83912(7) 0.0287(2) Uani 1 1 d . . . . .
O005 O 0.24684(10) 0.16569(7) 0.52351(8) 0.0321(3) Uani 1 1 d . . . . .
O006 O 0.55408(10) 0.40534(7) 0.44661(8) 0.0339(3) Uani 1 1 d . . . . .
O007 O 0.72562(11) 0.30219(7) 0.43939(7) 0.0332(3) Uani 1 1 d . . . . .
O008 O 0.21834(11) 0.28381(7) 0.60723(9) 0.0355(3) Uani 1 1 d . . . . .
N009 N 0.60342(11) 0.30033(7) 0.57464(8) 0.0236(3) Uani 1 1 d . . . . .
N00A N 0.40064(12) 0.20459(7) 0.64134(9) 0.0263(3) Uani 1 1 d . . . . .
H00A H 0.425730 0.153300 0.638784 0.032 Uiso 1 1 calc R U . . .
C00B C 0.68490(14) 0.23467(9) 0.62923(10) 0.0264(3) Uani 1 1 d . . . . .
H00B H 0.774050 0.256116 0.650038 0.032 Uiso 1 1 calc R U . . .
C00C C 0.62222(14) 0.22206(9) 0.72064(10) 0.0267(3) Uani 1 1 d . . . . .
H00C H 0.674732 0.247992 0.778828 0.032 Uiso 1 1 calc R U . . .
H00D H 0.613955 0.162859 0.734103 0.032 Uiso 1 1 calc R U . . .
C00D C 0.48916(14) 0.26240(9) 0.69804(10) 0.0248(3) Uani 1 1 d . . . . .
C00E C 0.90562(15) 0.39741(10) 0.57505(11) 0.0291(3) Uani 1 1 d . . . . .
H00E H 0.927241 0.344002 0.555786 0.035 Uiso 1 1 calc R U . . .
C00F C 0.51691(14) 0.33573(9) 0.63507(10) 0.0242(3) Uani 1 1 d . . . . .
H00F H 0.436964 0.358227 0.594562 0.029 Uiso 1 1 calc R U . . .
C00G C 0.74595(15) 0.50199(10) 0.58340(11) 0.0296(3) Uani 1 1 d . . . . .
H00G H 0.659304 0.520141 0.569850 0.036 Uiso 1 1 calc R U . . .
C00H C 0.77880(14) 0.42402(9) 0.55586(10) 0.0259(3) Uani 1 1 d . . . . .
C00I C 0.96961(15) 0.52749(10) 0.65116(10) 0.0292(3) Uani 1 1 d . . . . .
C00J C 0.52754(15) 0.42381(9) 0.77667(11) 0.0284(3) Uani 1 1 d . . . . .
C00K C 0.28215(14) 0.22453(9) 0.59223(11) 0.0281(3) Uani 1 1 d . . . . .
C00L C 0.84183(15) 0.55287(10) 0.63101(11) 0.0311(3) Uani 1 1 d . . . . .
H00L H 0.820018 0.606223 0.650341 0.037 Uiso 1 1 calc R U . . .
C00M C 1.00030(15) 0.44924(10) 0.62242(11) 0.0311(3) Uani 1 1 d . . . . .
H00M H 1.087005 0.431157 0.635404 0.037 Uiso 1 1 calc R U . . .
C00N C 0.43940(15) 0.28917(9) 0.79084(10) 0.0286(3) Uani 1 1 d . . . . .
H00H H 0.348869 0.307038 0.773101 0.034 Uiso 1 1 calc R U . . .
H00I H 0.442271 0.242044 0.836358 0.034 Uiso 1 1 calc R U . . .
C00O C 0.69006(15) 0.15725(9) 0.56780(11) 0.0290(3) Uani 1 1 d . . . . .
H00J H 0.722772 0.171766 0.506950 0.035 Uiso 1 1 calc R U . . .
H00K H 0.751502 0.118201 0.605267 0.035 Uiso 1 1 calc R U . . .
C00P C 1.07382(16) 0.58366(11) 0.70152(12) 0.0357(4) Uani 1 1 d . . . . .
H00N H 1.117281 0.609578 0.652164 0.054 Uiso 1 1 calc R U . . .
H00O H 1.136172 0.551844 0.747268 0.054 Uiso 1 1 calc R U . . .
H00P H 1.035742 0.626057 0.737849 0.054 Uiso 1 1 calc R U . . .
C00Q C 0.62494(17) 0.48030(10) 0.83549(12) 0.0362(4) Uani 1 1 d . . . . .
H00Q H 0.705706 0.450602 0.855923 0.054 Uiso 1 1 calc R U . . .
H00R H 0.592239 0.499527 0.893794 0.054 Uiso 1 1 calc R U . . .
H00S H 0.640058 0.527411 0.794902 0.054 Uiso 1 1 calc R U . . .
C00R C 0.39945(17) 0.46535(10) 0.74209(12) 0.0350(4) Uani 1 1 d . . . . .
H00T H 0.411284 0.511140 0.698552 0.052 Uiso 1 1 calc R U . . .
H00U H 0.365152 0.486013 0.799055 0.052 Uiso 1 1 calc R U . . .
H00V H 0.339106 0.425740 0.706320 0.052 Uiso 1 1 calc R U . . .
C00S C 0.11268(15) 0.15608(10) 0.47578(12) 0.0327(3) Uani 1 1 d . . . . .
C00T C 0.11870(17) 0.07858(11) 0.41521(14) 0.0418(4) Uani 1 1 d . . . . .
H00W H 0.178178 0.087026 0.368858 0.063 Uiso 1 1 calc R U . . .
H00X H 0.032956 0.066086 0.378734 0.063 Uiso 1 1 calc R U . . .
H00Y H 0.148828 0.032765 0.459044 0.063 Uiso 1 1 calc R U . . .
C00U C 0.06997(19) 0.22847(11) 0.40943(14) 0.0440(4) Uani 1 1 d . . . . .
H00Z H 0.074362 0.278643 0.448917 0.066 Uiso 1 1 calc R U . . .
H H -0.018562 0.219763 0.376075 0.066 Uiso 1 1 calc R U . . .
HA H 0.126469 0.233817 0.360375 0.066 Uiso 1 1 calc R U . . .
C00V C 0.02952(18) 0.14316(12) 0.55358(16) 0.0463(5) Uani 1 1 d . . . . .
H00 H 0.066140 0.099298 0.598249 0.069 Uiso 1 1 calc R U . . .
HB H -0.057434 0.127818 0.521998 0.069 Uiso 1 1 calc R U . . .
HC H 0.026017 0.193999 0.590873 0.069 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
S001 O006 1.4338(11) . ?
S001 O007 1.4329(11) . ?
S001 N009 1.6333(12) . ?
S001 C00H 1.7615(15) . ?
O002 C00F 1.4262(17) . ?
O002 C00J 1.4261(18) . ?
O003 C00O 1.4219(18) . ?
O004 C00J 1.4347(17) . ?
O004 C00N 1.4330(18) . ?
O005 C00K 1.3563(18) . ?
O005 C00S 1.4663(18) . ?
O008 C00K 1.2165(19) . ?
N009 C00B 1.4949(18) . ?
N009 C00F 1.4576(18) . ?
N00A C00D 1.4585(18) . ?
N00A C00K 1.358(2) . ?
C00B C00C 1.536(2) . ?
C00B C00O 1.527(2) . ?
C00C C00D 1.535(2) . ?
C00D C00F 1.5358(19) . ?
C00D C00N 1.5291(19) . ?
C00E C00H 1.390(2) . ?
C00E C00M 1.386(2) . ?
C00G C00H 1.388(2) . ?
C00G C00L 1.386(2) . ?
C00I C00L 1.394(2) . ?
C00I C00M 1.391(2) . ?
C00I C00P 1.508(2) . ?
C00J C00Q 1.511(2) . ?
C00J C00R 1.516(2) . ?
C00S C00T 1.523(2) . ?
C00S C00U 1.515(2) . ?
C00S C00V 1.514(2) . ?

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
O006 S001 N009 106.01(6) . . ?
O006 S001 C00H 108.78(7) . . ?
O007 S001 O006 120.37(7) . . ?
O007 S001 N009 105.55(6) . . ?
O007 S001 C00H 105.92(7) . . ?
N009 S001 C00H 109.96(6) . . ?
C00F O002 C00J 115.55(11) . . ?
C00N O004 C00J 114.08(11) . . ?
C00K O005 C00S 121.31(12) . . ?
C00B N009 S001 120.16(10) . . ?
C00F N009 S001 119.92(10) . . ?
C00F N009 C00B 111.03(11) . . ?
C00K N00A C00D 124.44(12) . . ?
N009 C00B C00C 102.60(11) . . ?
N009 C00B C00O 112.61(11) . . ?
C00O C00B C00C 114.00(13) . . ?
C00B C00C C00D 106.49(11) . . ?
N00A C00D C00C 108.26(12) . . ?
N00A C00D C00F 111.50(11) . . ?
N00A C00D C00N 110.71(12) . . ?
C00C C00D C00F 101.08(11) . . ?
C00N C00D C00C 112.69(12) . . ?
C00N C00D C00F 112.21(12) . . ?
C00M C00E C00H 119.64(14) . . ?
O002 C00F N009 107.98(11) . . ?
O002 C00F C00D 109.42(11) . . ?
N009 C00F C00D 102.37(11) . . ?
C00L C00G C00H 118.80(14) . . ?
C00E C00H S001 118.87(12) . . ?
C00G C00H S001 120.37(12) . . ?
C00G C00H C00E 120.76(14) . . ?
C00L C00I C00P 121.19(15) . . ?
C00M C00I C00L 118.71(14) . . ?
C00M C00I C00P 120.09(14) . . ?
O002 C00J O004 108.61(11) . . ?
O002 C00J C00Q 105.03(12) . . ?
O002 C00J C00R 112.22(12) . . ?
O004 C00J C00Q 106.17(12) . . ?
O004 C00J C00R 111.66(13) . . ?
C00Q C00J C00R 112.74(13) . . ?
O005 C00K N00A 107.46(12) . . ?
O008 C00K O005 125.95(14) . . ?
O008 C00K N00A 126.59(14) . . ?
C00G C00L C00I 121.45(15) . . ?
C00E C00M C00I 120.64(14) . . ?
O004 C00N C00D 111.11(12) . . ?
O003 C00O C00B 113.34(12) . . ?
O005 C00S C00T 102.00(12) . . ?
O005 C00S C00U 110.73(13) . . ?
O005 C00S C00V 109.25(14) . . ?
C00U C00S C00T 110.53(15) . . ?
C00V C00S C00T 110.96(15) . . ?
C00V C00S C00U 112.85(15) . . ?

_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 1.504
_oxdiff_exptl_absorpt_empirical_full_min 0.727
