# Supplementary Information (SI) for ChemComm.
# 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_am2307d_auto
_database_code_depnum_ccdc_archive 'CCDC 2481054'
loop_
_audit_author_name
_audit_author_address
'Mieko Arisawa'
;Kyushu University
Japan
;
_audit_update_record             
;
2025-08-18 deposited with the CCDC.	2026-01-02 downloaded from the CCDC.
;
_audit_creation_date             2023-07-27
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H32 N6 O12 S3, 2(H2 O)'
_chemical_formula_sum            'C20 H36 N6 O14 S3'
_chemical_formula_weight         680.73
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O 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'
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      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   5.34785(12)
_cell_length_b                   9.40623(18)
_cell_length_c                   14.69319(20)
_cell_angle_alpha                83.7804(13)
_cell_angle_beta                 88.7700(14)
_cell_angle_gamma                89.4031(17)
_cell_volume                     734.57(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12877
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.8720
_cell_measurement_theta_min      3.0000
_shelx_estimated_absorpt_T_max   0.915
_shelx_estimated_absorpt_T_min   0.804
_exptl_absorpt_coefficient_mu    2.998
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
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    1.539
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.076
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0444
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19904
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.480
_diffrn_reflns_theta_min         3.026
_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
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -52.00 -26.00   0.50    0.12    -- -104.00  63.00-150.00   52
  2  ω    -27.00  17.00   0.50    0.12    --  -65.16  45.00 -90.00   88
  3  ω    -27.00  17.00   0.50    0.12    --  -65.16  45.00 -30.00   88
  4  ω    -52.00 -27.00   0.50    0.12    -- -104.00  63.00   0.00   50
  5  ω    -73.00 -21.00   0.50    0.12    -- -104.00  77.00  90.00  104
  6  ω    -97.00  -7.00   0.50    0.12    --  -65.16 114.00  88.00  180
  7  ω    -96.00 -25.00   0.50    0.12    -- -104.00 114.00  88.00  142
  8  ω    -32.00  -4.00   0.50    0.12    --  -40.00 -67.00  81.62   56
  9  ω    -38.00  -9.00   0.50    0.12    --  -44.00 -64.00 155.80   58
 10  ω    -32.00  -4.00   0.50    0.12    --  -40.00 -67.00  63.25   56
 11  ω    -37.00  -9.00   0.50    0.12    --  -44.00 -65.00 -25.05   56
 12  ω    -34.00  -8.00   0.50    0.12    --  -44.00 -66.00 -86.53   52
 13  ω    -19.00   8.00   0.50    0.05    --  -28.00 -73.00-145.28   54
 14  ω    -43.00 -17.00   0.50    0.12    --  -52.00 -62.00 -64.58   52
 15  ω    -54.00 -25.00   0.50    0.12    --  -60.00 -59.00 -77.42   58
 16  ω    -51.00 -24.00   0.50    0.12    --  -60.00 -60.00 -41.34   54
 17  ω    -54.00 -25.00   0.50    0.12    --  -60.00 -56.00-123.42   58
 18  ω    -51.00 -16.00   0.50    0.12    --  -52.00 -60.00  -0.19   70
 19  ω    -48.00 -20.00   0.50    0.12    --  -56.00 -61.00 107.53   56
 20  ω    -51.00 -24.00   0.50    0.12    --  -60.00 -60.00 146.21   54
 21  ω    -54.00 -28.00   0.50    0.12    --  -64.00 -53.00  68.34   52
 22  ω    -54.00 -25.00   0.50    0.12    --  -60.00 -56.00  92.28   58
 23  ω    -54.00 -28.00   0.50    0.12    --  -64.00 -55.00  41.20   52
 24  ω    -54.00 -28.00   0.50    0.12    --  -64.00 -53.00  12.75   52
 25  ω    -54.00 -25.00   0.50    0.12    --  -60.00 -56.00-149.60   58
 26  ω    -54.00 -25.00   0.50    0.12    --  -60.00 -56.00-171.52   58
 27  ω   -158.00 -40.00   0.50    0.12    --  -76.00 -52.00-101.23  236
 28  ω   -147.00 -30.00   0.50    0.12    --  -65.16 -52.00 -67.24  234
 29  ω   -162.00 -44.00   0.50    0.12    --  -80.00 -52.00 -77.60  236
 30  ω   -170.00 -52.00   0.50    0.12    --  -88.00 -52.00-116.12  236
 31  ω   -175.00 -64.00   0.50    0.12    -- -100.00 -52.00 -24.81  222
 32  ω   -162.00 -44.00   0.50    0.12    --  -80.00 -52.00 -15.29  236
 33  ω   -158.00 -40.00   0.50    0.12    --  -76.00 -52.00  12.13  236
 34  ω   -175.00 -60.00   0.50    0.12    --  -96.00 -52.00  64.26  230
 35  ω   -162.00 -44.00   0.50    0.12    --  -80.00 -52.00  90.12  236
 36  ω   -175.00 -67.00   0.50    0.12    -- -104.00 -51.00  29.86  216
 37  ω   -175.00 -68.00   0.50    0.12    -- -104.00 -50.00 120.00  214
 38  ω   -147.00 -30.00   0.50    0.12    --  -65.16 -50.00 170.16  234
 39  ω    -99.00 -68.00   0.50    0.12    -- -104.00 -52.00   1.25   62
 40  ω   -103.00 -72.00   0.50    0.12    -- -104.00 -52.00-109.37   62
 41  ω   -175.00 -68.00   0.50    0.12    -- -104.00 -50.00 -78.78  214
 42  ω   -175.00 -68.00   0.50    0.12    -- -104.00 -50.00 -90.00  214
 43  ω    -96.00 -70.00   0.50    0.12    -- -104.00 -50.00 -60.00   52
 44  ω   -174.00 -56.00   0.50    0.12    --  -92.00 -50.00-137.21  236
 45  ω   -175.00 -68.00   0.50    0.12    -- -104.00 -52.00-153.92  214
 46  ω   -175.00 -68.00   0.50    0.12    -- -104.00 -50.00-150.00  214
 47  ω   -158.00 -40.00   0.50    0.12    --  -76.00 -50.00  61.63  236
 48  ω   -158.00 -40.00   0.50    0.12    --  -76.00 -50.00 136.72  236
 49  ω   -175.00-143.00   0.50    0.12    -- -104.00 -50.00 100.71   64
 50  ω   -175.00 -68.00   0.50    0.12    -- -104.00 -48.00 159.98  214
 51  ω    -97.00 -69.00   0.50    0.12    -- -104.00 -50.00 100.71   56
 52  ω   -149.00 -97.00   0.50    0.12    --  -65.16-114.00  -2.00  104
 53  ω   -147.00 -90.00   0.50    0.12    --  -65.16-125.00 -30.00  114
 54  ω   -175.00 -97.00   0.50    0.12    -- -104.00-114.00  -2.00  156
 55  ω     12.00  97.00   0.50    0.12    --   65.16-114.00  -2.00  170
 56  ω     19.00 100.00   0.50    0.12    --   65.16-125.00 -90.00  162
 57  ω     65.00  90.00   0.50    0.12    --  118.75-111.00-120.00   50
 58  ω     35.00  60.00   0.50    0.12    --  118.75-111.00-120.00   50
 59  ω     35.00  97.00   0.50    0.12    --  118.75-114.00  -2.00  124
 60  ω     36.00  61.00   0.50    0.12    --  118.75-111.00  90.00   50
 61  ω     65.00  91.00   0.50    0.12    --  118.75-111.00  90.00   52
 62  ω     35.00  69.00   0.50    0.12    --  118.75-111.00 150.00   68
 63  ω     30.00  90.00   0.50    0.12    --  118.75 -93.00 171.66  120
 64  ω     32.00  84.00   0.50    0.12    --  118.75 -91.00   0.00  104
 65  ω     29.00  92.00   0.50    0.12    --  118.75 -91.00  30.00  126
 66  ω     66.00  92.00   0.50    0.12    --  118.75 -91.00  90.00   52
 67  ω     32.00  63.00   0.50    0.12    --  118.75 -91.00  90.00   62
 68  ω     67.00  92.00   0.50    0.12    --  118.75 -91.00-120.00   50
 69  ω     54.00  92.00   0.50    0.12    --  118.75 -91.00-180.00   76
 70  ω     29.00  55.00   0.50    0.12    --  118.75 -91.00-120.00   52
 71  ω     40.00  89.00   0.50    0.12    --  118.75 -91.00 -90.00   98
 72  ω     29.00  92.00   0.50    0.12    --  118.75 -91.00 -60.00  126
 73  ω     46.00  92.00   0.50    0.12    --  118.75 -91.00 120.00   92
 74  ω    -86.00  21.00   0.50    0.05    --    0.00 -38.00  60.00  214
 75  ω    -38.00  21.00   0.50    0.05    --    0.00  77.00 -60.00  118
 76  ω    -35.00  59.50   0.50    0.05    --    0.00  57.00-150.00  189
 77  ω    101.00 178.00   0.50    0.12    --  118.75  63.00-180.00  154
 78  ω    133.00 168.00   0.50    0.12    --  118.75  50.00-150.00   70
 79  ω     83.00 122.00   0.50    0.12    --  118.75  50.00-150.00   78
 80  ω    119.00 172.00   0.50    0.12    --  118.75  77.00 -60.00  106
 81  ω    145.00 177.00   0.50    0.12    --  118.75  63.00  60.00   64
 82  ω    145.00 173.00   0.50    0.12    --  118.75  50.00 120.00   56
 83  ω    109.00 140.00   0.50    0.12    --  118.75  63.00  60.00   62
 84  ω     84.00 110.00   0.50    0.12    --  118.75  50.00 120.00   52
 85  ω     84.00 140.00   0.50    0.12    --  118.75  50.00  90.00  112
 86  ω    131.00 171.00   0.50    0.12    --  118.75  50.00 150.00   80
 87  ω     83.00 119.00   0.50    0.12    --  118.75  50.00 150.00   72
 88  ω    131.00 161.00   0.50    0.12    --  118.75  50.00  60.00   60
 89  ω     86.00 156.00   0.50    0.12    --  118.75  50.00   0.00  140
 90  ω     84.00 113.00   0.50    0.12    --  118.75  50.00  60.00   58
 91  ω     94.00 123.00   0.50    0.12    --  118.75  50.00 -30.00   58
 92  ω    144.00 175.00   0.50    0.12    --  118.75  50.00  90.00   62
 93  ω    151.00 176.00   0.50    0.12    --  118.75  50.00 -30.00   50
 94  ω     83.00 178.00   0.50    0.12    --  118.75  50.00  30.00  190
 95  ω    123.00 156.00   0.50    0.12    --  118.75  50.00 -60.00   66
 96  ω    139.00 172.00   0.50    0.12    --  118.75  50.00-120.00   66
 97  ω     85.00 117.00   0.50    0.12    --  118.75  50.00-180.00   64
 98  ω     83.00 131.00   0.50    0.12    --  118.75  50.00-120.00   96
 99  ω     85.00 111.00   0.50    0.12    --  118.75  50.00 -60.00   52
100  ω     86.00 111.00   0.50    0.12    --  118.75  38.00 -30.00   50
101  ω     92.00 156.00   0.50    0.12    --  118.75  38.00  30.00  128
102  ω    136.00 175.00   0.50    0.12    --  118.75  38.00 -30.00   78
103  ω    130.00 174.00   0.50    0.12    --  118.75  38.00 -90.00   88
104  ω     86.00 123.00   0.50    0.12    --  118.75  38.00 -90.00   74
105  ω     59.00  92.00   0.50    0.12    --  118.75  25.00-180.00   66
106  ω    108.00 159.00   0.50    0.12    --  118.75  25.00-180.00  102
107  ω    118.00 144.00   0.50    0.12    --  118.75 111.00-180.00   52
108  ω    150.00 176.00   0.50    0.12    --  118.75 111.00-180.00   52
109  ω    139.00 174.00   0.50    0.12    --  118.75 111.00   0.00   70
110  ω    102.00 178.00   0.50    0.12    --  118.75 114.00  88.00  152
111  ω    -54.00  -6.50   0.50    0.05    --    0.00 114.00  88.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0150184000
_diffrn_orient_matrix_UB_12      -0.1259065000
_diffrn_orient_matrix_UB_13      0.0760691000
_diffrn_orient_matrix_UB_21      -0.0949455000
_diffrn_orient_matrix_UB_22      0.0984671000
_diffrn_orient_matrix_UB_23      0.0707756000
_diffrn_orient_matrix_UB_31      -0.2716408000
_diffrn_orient_matrix_UB_32      -0.0399551000
_diffrn_orient_matrix_UB_33      -0.0182427000
_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         0.850
_reflns_Friedel_fraction_full    0.867
_reflns_Friedel_fraction_max     0.840
_reflns_number_gt                5296
_reflns_number_total             5503
_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 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.336
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.049
_refine_ls_abs_structure_details 
;
 Flack x determined using 2329 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.017(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     404
_refine_ls_number_reflns         5503
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0326
_refine_ls_restrained_S_all      1.059
_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)+(0.0504P)²+0.0466P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0829
_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, All N(H,H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O13-H13A = O13-H13B
 0.87 with sigma of 0.02
 O14-H14C = O14-H14D
 0.87 with sigma of 0.02
 H13A-H13B
 1.38 with sigma of 0.04
 H14C-H14D
 1.38 with sigma of 0.04
3.a Ternary CH refined with riding coordinates:
 C2(H2), C6(H6B), C12(H12A), C16(H16)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C4(H4A,H4B), C5(H5D,H5E), C9(H9A,H9B), C11(H11A,H11B), C14(H14A,
 H14B), C15(H15A,H15B), C19(H19A,H19B)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3), N4(H4), N6(H6A)
3.d Idealised Me refined as rotating group:
 N2(H2A,H2B,H2C), N5(H5A,H5B,H5C)
3.e Idealised tetrahedral OH refined as rotating group:
 O6(H6), O12(H12)
;
_atom_sites_solution_hydrogens   mixed
_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 0.31395(16) 0.83696(8) 0.51528(5) 0.01976(19) Uani 1 1 d . . . . .
S2 S 0.10457(14) 0.66763(8) 0.57222(5) 0.01794(18) Uani 1 1 d . . . . .
S3 S 0.59511(15) 0.75307(8) 0.44001(5) 0.02024(19) Uani 1 1 d . . . . .
O1 O 0.8802(5) 0.3498(2) 0.62520(15) 0.0178(5) Uani 1 1 d . . . . .
O2 O 0.3161(5) 0.1497(2) 0.78874(17) 0.0215(5) Uani 1 1 d . . . . .
O3 O 0.3441(5) -0.0898(2) 0.79938(16) 0.0186(5) Uani 1 1 d . . . . .
O4 O 0.7385(5) 0.6298(2) 0.78617(16) 0.0205(5) Uani 1 1 d . . . . .
O5 O 0.3581(5) 0.3615(3) 0.98088(17) 0.0266(6) Uani 1 1 d . . . . .
O6 O 0.7103(5) 0.3288(2) 1.06060(15) 0.0193(5) Uani 1 1 d . . . . .
H6 H 0.610665 0.319747 1.105784 0.029 Uiso 1 1 calc R U . . .
O7 O -0.1511(5) 0.4678(2) 0.36800(16) 0.0193(5) Uani 1 1 d . . . . .
O8 O 0.4182(5) 0.3161(2) 0.20295(15) 0.0179(5) Uani 1 1 d . . . . .
O9 O 0.4240(5) 0.0793(3) 0.2388(2) 0.0306(6) Uani 1 1 d . . . . .
O10 O 0.0111(5) 0.8010(2) 0.20423(16) 0.0207(5) Uani 1 1 d . . . . .
O11 O 0.4668(6) 0.7266(3) 0.04243(19) 0.0361(7) Uani 1 1 d . . . . .
O12 O 0.1650(6) 0.7312(3) -0.06094(17) 0.0290(6) Uani 1 1 d . . . . .
H12 H 0.267295 0.782848 -0.093269 0.044 Uiso 1 1 calc R U . . .
N1 N 0.4643(6) 0.3940(3) 0.63893(17) 0.0153(6) Uani 1 1 d . . . . .
H1 H 0.311345 0.364600 0.631125 0.018 Uiso 1 1 calc R U . . .
N2 N 0.8389(6) -0.0839(3) 0.80565(18) 0.0166(6) Uani 1 1 d . . . . .
H2A H 0.780226 -0.164612 0.784793 0.020 Uiso 1 1 calc R U . . .
H2B H 0.807472 -0.087267 0.866963 0.020 Uiso 1 1 calc R U . . .
H2C H 1.006656 -0.077710 0.794521 0.020 Uiso 1 1 calc R U . . .
N3 N 0.6199(6) 0.3993(3) 0.81675(18) 0.0173(6) Uani 1 1 d . . . . .
H3 H 0.529236 0.329491 0.799882 0.021 Uiso 1 1 calc R U . . .
N4 N 0.2630(6) 0.5150(3) 0.35945(17) 0.0158(6) Uani 1 1 d . . . . .
H4 H 0.416430 0.481542 0.366696 0.019 Uiso 1 1 calc R U . . .
N5 N -0.0792(6) 0.0839(3) 0.2082(2) 0.0180(6) Uani 1 1 d . . . . .
H5A H -0.047626 0.099802 0.146815 0.022 Uiso 1 1 calc R U . . .
H5B H -0.247418 0.084442 0.218983 0.022 Uiso 1 1 calc R U . . .
H5C H -0.014332 -0.002517 0.230166 0.022 Uiso 1 1 calc R U . . .
N6 N 0.1583(6) 0.5843(3) 0.17581(18) 0.0157(6) Uani 1 1 d . . . . .
H6A H 0.231819 0.503826 0.197309 0.019 Uiso 1 1 calc R U . . .
C1 C 0.2597(7) 0.6154(3) 0.6796(2) 0.0166(7) Uani 1 1 d . . . . .
H1A H 0.293623 0.702686 0.709171 0.020 Uiso 1 1 calc R U . . .
H1B H 0.143802 0.555646 0.720502 0.020 Uiso 1 1 calc R U . . .
C2 C 0.5058(7) 0.5327(3) 0.6710(2) 0.0144(6) Uani 1 1 d . . . . .
H2 H 0.616269 0.589466 0.625112 0.017 Uiso 1 1 calc R U . . .
C3 C 0.6639(7) 0.3105(3) 0.62122(19) 0.0149(7) Uani 1 1 d . . . . .
C4 C 0.6013(7) 0.1612(3) 0.5976(2) 0.0173(7) Uani 1 1 d . . . . .
H4A H 0.636267 0.155810 0.531667 0.021 Uiso 1 1 calc R U . . .
H4B H 0.420715 0.143603 0.609367 0.021 Uiso 1 1 calc R U . . .
C5 C 0.7538(7) 0.0444(3) 0.6542(2) 0.0171(7) Uani 1 1 d . . . . .
H5D H 0.708073 -0.050101 0.636045 0.021 Uiso 1 1 calc R U . . .
H5E H 0.933798 0.059231 0.639449 0.021 Uiso 1 1 calc R U . . .
C6 C 0.7120(7) 0.0431(3) 0.7578(2) 0.0159(7) Uani 1 1 d . . . . .
H6B H 0.784835 0.131705 0.778090 0.019 Uiso 1 1 calc R U . . .
C7 C 0.4337(7) 0.0357(3) 0.7854(2) 0.0156(7) Uani 1 1 d . . . . .
C8 C 0.6305(7) 0.5233(3) 0.7638(2) 0.0151(7) Uani 1 1 d . . . . .
C9 C 0.7543(7) 0.3771(4) 0.9013(2) 0.0198(7) Uani 1 1 d . . . . .
H9A H 0.861434 0.460924 0.906414 0.024 Uiso 1 1 calc R U . . .
H9B H 0.864902 0.292234 0.899815 0.024 Uiso 1 1 calc R U . . .
C10 C 0.5826(7) 0.3553(3) 0.9843(2) 0.0175(7) Uani 1 1 d . . . . .
C11 C 0.4604(7) 0.7508(4) 0.3277(2) 0.0185(7) Uani 1 1 d . . . . .
H11A H 0.424412 0.850527 0.302190 0.022 Uiso 1 1 calc R U . . .
H11B H 0.585973 0.711068 0.286650 0.022 Uiso 1 1 calc R U . . .
C12 C 0.2218(7) 0.6647(3) 0.3271(2) 0.0166(7) Uani 1 1 d . . . . .
H12A H 0.097070 0.704611 0.369390 0.020 Uiso 1 1 calc R U . . .
C13 C 0.0668(7) 0.4274(3) 0.3784(2) 0.0153(7) Uani 1 1 d . . . . .
C14 C 0.1312(7) 0.2734(3) 0.4114(2) 0.0177(7) Uani 1 1 d . . . . .
H14A H 0.087809 0.254137 0.477379 0.021 Uiso 1 1 calc R U . . .
H14B H 0.313401 0.257686 0.403672 0.021 Uiso 1 1 calc R U . . .
C15 C -0.0107(7) 0.1695(3) 0.3579(2) 0.0195(7) Uani 1 1 d . . . . .
H15A H 0.041414 0.070235 0.378925 0.023 Uiso 1 1 calc R U . . .
H15B H -0.192211 0.178337 0.370911 0.023 Uiso 1 1 calc R U . . .
C16 C 0.0379(7) 0.1985(3) 0.2548(2) 0.0156(7) Uani 1 1 d . . . . .
H16 H -0.037123 0.293067 0.231818 0.019 Uiso 1 1 calc R U . . .
C17 C 0.3156(7) 0.1981(3) 0.2299(2) 0.0164(7) Uani 1 1 d . . . . .
C18 C 0.1195(7) 0.6875(3) 0.2303(2) 0.0159(7) Uani 1 1 d . . . . .
C19 C 0.0802(7) 0.6042(3) 0.0817(2) 0.0172(7) Uani 1 1 d . . . . .
H19A H -0.087273 0.650174 0.078975 0.021 Uiso 1 1 calc R U . . .
H19B H 0.065969 0.509617 0.058664 0.021 Uiso 1 1 calc R U . . .
C20 C 0.2595(7) 0.6948(4) 0.0208(2) 0.0199(7) Uani 1 1 d . . . . .
O13 O 0.1481(7) 0.0900(3) 1.0281(2) 0.0351(7) Uani 1 1 d D . . . .
H13A H 0.177(11) 0.175(3) 1.002(4) 0.053 Uiso 1 1 d D U . . .
H13B H 0.292(7) 0.049(5) 1.023(4) 0.053 Uiso 1 1 d D U . . .
O14 O 0.6797(7) -0.0136(3) 0.98491(19) 0.0344(7) Uani 1 1 d D . . . .
H14C H 0.635(11) -0.091(4) 1.018(3) 0.052 Uiso 1 1 d D U . . .
H14D H 0.821(7) 0.012(6) 1.002(4) 0.052 Uiso 1 1 d D 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
S1 S2 2.0492(11) . ?
S1 S3 2.0493(11) . ?
S2 C1 1.816(3) . ?
S3 C11 1.818(3) . ?
O1 C3 1.222(4) . ?
O2 C7 1.242(4) . ?
O3 C7 1.273(4) . ?
O4 C8 1.240(4) . ?
O5 C10 1.204(5) . ?
O6 C10 1.324(4) . ?
O7 C13 1.230(4) . ?
O8 C17 1.264(4) . ?
O9 C17 1.249(4) . ?
O10 C18 1.237(4) . ?
O11 C20 1.210(5) . ?
O12 C20 1.322(4) . ?
N1 C2 1.455(4) . ?
N1 C3 1.356(4) . ?
N2 C6 1.484(4) . ?
N3 C8 1.331(4) . ?
N3 C9 1.443(4) . ?
N4 C12 1.452(4) . ?
N4 C13 1.347(5) . ?
N5 C16 1.489(4) . ?
N6 C18 1.335(4) . ?
N6 C19 1.445(4) . ?
C1 C2 1.532(5) . ?
C2 C8 1.524(4) . ?
C3 C4 1.525(4) . ?
C4 C5 1.541(5) . ?
C5 C6 1.533(4) . ?
C6 C7 1.534(5) . ?
C9 C10 1.509(5) . ?
C11 C12 1.519(5) . ?
C12 C18 1.528(4) . ?
C13 C14 1.516(4) . ?
C14 C15 1.535(5) . ?
C15 C16 1.527(4) . ?
C16 C17 1.522(5) . ?
C19 C20 1.504(5) . ?

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
S2 S1 S3 106.53(4) . . ?
C1 S2 S1 102.81(12) . . ?
C11 S3 S1 103.54(12) . . ?
C3 N1 C2 119.3(3) . . ?
C8 N3 C9 121.3(3) . . ?
C13 N4 C12 120.1(3) . . ?
C18 N6 C19 120.3(3) . . ?
C2 C1 S2 115.1(2) . . ?
N1 C2 C1 111.3(3) . . ?
N1 C2 C8 113.5(2) . . ?
C8 C2 C1 107.2(2) . . ?
O1 C3 N1 123.0(3) . . ?
O1 C3 C4 121.6(3) . . ?
N1 C3 C4 115.4(3) . . ?
C3 C4 C5 111.9(3) . . ?
C6 C5 C4 113.4(3) . . ?
N2 C6 C5 109.4(2) . . ?
N2 C6 C7 107.9(3) . . ?
C5 C6 C7 112.2(3) . . ?
O2 C7 O3 126.3(3) . . ?
O2 C7 C6 118.3(3) . . ?
O3 C7 C6 115.3(3) . . ?
O4 C8 N3 123.1(3) . . ?
O4 C8 C2 119.1(3) . . ?
N3 C8 C2 117.9(3) . . ?
N3 C9 C10 112.6(3) . . ?
O5 C10 O6 124.8(3) . . ?
O5 C10 C9 123.7(3) . . ?
O6 C10 C9 111.5(3) . . ?
C12 C11 S3 114.5(2) . . ?
N4 C12 C11 111.8(3) . . ?
N4 C12 C18 113.2(3) . . ?
C11 C12 C18 107.6(3) . . ?
O7 C13 N4 122.7(3) . . ?
O7 C13 C14 121.6(3) . . ?
N4 C13 C14 115.7(3) . . ?
C13 C14 C15 111.2(3) . . ?
C16 C15 C14 112.0(3) . . ?
N5 C16 C15 109.3(3) . . ?
N5 C16 C17 107.1(2) . . ?
C17 C16 C15 112.3(3) . . ?
O8 C17 C16 118.3(3) . . ?
O9 C17 O8 125.3(3) . . ?
O9 C17 C16 116.3(3) . . ?
O10 C18 N6 122.5(3) . . ?
O10 C18 C12 119.6(3) . . ?
N6 C18 C12 117.9(3) . . ?
N6 C19 C20 112.4(3) . . ?
O11 C20 O12 124.1(3) . . ?
O11 C20 C19 124.5(3) . . ?
O12 C20 C19 111.3(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 2.480
_oxdiff_exptl_absorpt_empirical_full_min 0.625
