# Electronic Supplementary Material (ESI) for Polymer 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_cx3242
_database_code_depnum_ccdc_archive 'CCDC 2332023'
loop_
_audit_author_name
_audit_author_address
'Tapas Debsharma'
;Northwestern University
United States of America
;
_audit_update_record             
;
2024-02-08 deposited with the CCDC.	2024-04-25 downloaded from the CCDC.
;
_audit_creation_date             2023-10-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H44 N2 O4 S2'
_chemical_formula_sum            'C26 H44 N2 O4 S2'
_chemical_formula_weight         512.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         C26H44N2O4S2
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                   12.9420(2)
_cell_length_b                   31.1363(6)
_cell_length_c                   14.2239(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.9430(10)
_cell_angle_gamma                90
_cell_volume                     5730.97(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    31686
_cell_measurement_temperature    100.00(11)
_cell_measurement_theta_max      74.4200
_cell_measurement_theta_min      2.8190
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.708
_exptl_absorpt_coefficient_mu    1.936
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.726
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
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    1.189
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2224
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 0 0.0038
0 1 0 0.0038
0 0 1 0.0958
0 0 -1 0.0958
-1 -1 0 0.0078
1 1 0 0.0078

_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.008
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0005 -1.0000 0.0005 -0.0168 0.0462 0.0057
0.0005 1.0000 -0.0005 0.0168 -0.0462 -0.0057
0.0004 0.0005 1.0001 -0.0190 -0.0199 0.1048
-0.0004 -0.0005 -1.0001 0.0190 0.0199 -0.1048
-1.0008 -0.9988 0.0003 0.0936 0.0832 0.0307
1.0008 0.9988 -0.0003 -0.0936 -0.0832 -0.0307

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            82193
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.046
_diffrn_reflns_theta_min         2.838
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -28.00   0.50    2.25    --  -49.09 155.00 129.00  168
  2  ω    -88.00  -9.00   0.50    2.25    --  -49.09 119.00 -27.00  158
  3  ω   -120.00 -53.00   0.50    2.25    --  -49.09-155.00  91.00  134
  4  ω    -88.00  -9.00   0.50    2.25    --  -49.09 119.00 -27.00  158
  5  ω     15.00  89.00   0.50    2.25    --   49.09-119.00-112.00  148
  6  ω     59.00 121.00   0.50    2.25    --   49.09 155.00 129.00  124
  7  ω     34.00 114.00   0.50    2.25    --   49.09-155.00  91.00  160
  8  ω     34.00 132.00   0.50    8.99    --  101.75-155.00  91.00  196
  9  ω     59.00 162.00   0.50    8.99    --  101.75 155.00 129.00  206
 10  ω     44.00 104.00   0.50    8.99    --  101.75-119.00-112.00  120
 11  ω    102.00 127.00   0.50    8.99    --  101.75 119.00 -27.00   50
 12  ω   -146.00 -78.00   0.50    8.99    -- -103.00-119.00-112.00  136
 13  ω   -109.00 -65.00   0.50    8.99    -- -103.00 119.00 -27.00   88
 14  ω   -132.00 -32.00   0.50    8.99    -- -103.00 155.00 129.00  200
 15  ω    -30.00  23.00   0.50    2.25    --  -49.09  19.00-180.00  106
 16  ω    -30.00  21.00   0.50    2.25    --  -49.09  19.00 -90.00  102
 17  ω    -27.00  23.00   0.50    2.25    --  -49.09  19.00 -30.00  100
 18  ω   -116.00 -84.00   0.50    2.25    --  -49.09-125.00 -60.00   64
 19  ω    -38.00  23.00   0.50    2.25    --  -49.09  37.00-150.00  122
 20  ω    -29.00  24.00   0.50    2.25    --  -49.09  19.00  60.00  106
 21  ω    -21.00  37.00   0.50    2.25    --   49.09 -19.00-150.00  116
 22  ω     33.00  58.00   0.50    2.25    --   49.09-125.00 120.00   50
 23  ω     31.00  57.00   0.50    8.99    --  101.75 -45.00  90.00   52
 24  ω     31.00  56.00   0.50    8.99    --  101.75 -45.00  30.00   50
 25  ω     30.00  57.00   0.50    8.99    --  101.75 -45.00  60.00   54
 26  ω     95.00 133.00   0.50    8.99    --  101.75  15.00 -90.00   76
 27  ω    149.00 174.00   0.50    8.99    --  101.75  15.00 -90.00   50
 28  ω     30.00  74.00   0.50    8.99    --  101.75 -94.00 -60.00   88
 29  ω     94.00 121.00   0.50    8.99    --  101.75  15.00  90.00   54
 30  ω     30.00  56.00   0.50    8.99    --  101.75 -45.00 -60.00   52
 31  ω     31.00  73.00   0.50    8.99    --  101.75 -61.00  30.00   84
 32  ω     74.00 106.00   0.50    8.99    --  101.75 -94.00  30.00   64
 33  ω    137.00 174.00   0.50    8.99    --  101.75  15.00  90.00   74
 34  ω     34.00  72.00   0.50    8.99    --  101.75-125.00  30.00   76
 35  ω     72.00 101.00   0.50    8.99    --  101.75 -94.00 -90.00   58
 36  ω     36.00  68.00   0.50    8.99    --  101.75 -94.00 -90.00   64
 37  ω    102.00 130.00   0.50    8.99    --  101.75-155.00  91.00   56
 38  ω     94.00 171.00   0.50    8.99    --  101.75 125.00   0.00  154
 39  ω     33.00  95.00   0.50    8.99    --  101.75-125.00  90.00  124
 40  ω     34.00  73.00   0.50    8.99    --  101.75 -61.00 120.00   78
;
_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      -0.1103294000
_diffrn_orient_matrix_UB_12      0.0167945000
_diffrn_orient_matrix_UB_13      -0.0190112000
_diffrn_orient_matrix_UB_21      -0.0370245000
_diffrn_orient_matrix_UB_22      -0.0462150000
_diffrn_orient_matrix_UB_23      -0.0198472000
_diffrn_orient_matrix_UB_31      -0.0250121000
_diffrn_orient_matrix_UB_32      -0.0056525000
_diffrn_orient_matrix_UB_33      0.1047548000
_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                8956
_reflns_number_total             11460
_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 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.92a 64-bit (release 05-10-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.653
_refine_diff_density_min         -0.549
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         11460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0854
_refine_ls_R_factor_gt           0.0681
_refine_ls_restrained_S_all      1.081
_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)+(0.0324P)²+14.7953P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1599
_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 Ternary CH refined with riding coordinates:
 C5(H5), C16(H16), C5A(H5A), C16A(H16A)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C9(H9A,H9B), C15(H15A,H15B), C17(H17A,H17B), C6A(H6AA,H6AB),
 C9A(H9AA,H9AB), C15A(H15C,H15D), C17A(H17C,H17D)
2.c X=CH2 refined with riding coordinates:
 C3(H3A,H3B), C26(H26A,H26B), C1A(H1AA,H1AB), C26A(H26C,H26D)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C22(H22A,H22B,H22C), C25(H25A,H25B,H25C), C3A(H3AA,H3AB,H3AC),
 C10A(H10D,H10E,H10F), C11A(H11D,H11E,H11F), C12A(H12D,H12E,H12F), C13A(H13D,
 H13E,H13F), C19A(H19D,H19E,H19F), C20A(H20D,H20E,H20F), C21A(H21D,H21E,H21F),
 C22A(H22D,H22E,H22F), C25A(H25D,H25E,H25F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.13850(6) 0.27207(3) 0.90888(6) 0.03114(19) Uani 1 1 d . . . . .
S2 S 0.23471(6) 0.32414(3) 0.93093(6) 0.0335(2) Uani 1 1 d . . . . .
O1 O 0.3564(2) 0.13335(9) 0.7158(2) 0.0477(7) Uani 1 1 d . . . . .
O2 O 0.2471(3) 0.08793(14) 0.6486(3) 0.0826(12) Uani 1 1 d . . . . .
O3 O 0.24380(18) 0.42923(8) 0.58688(17) 0.0364(6) Uani 1 1 d . . . . .
O4 O 0.4006(2) 0.46047(9) 0.58234(19) 0.0439(6) Uani 1 1 d . . . . .
N1 N 0.2038(2) 0.23355(9) 0.85047(18) 0.0298(6) Uani 1 1 d . . . . .
N2 N 0.2375(2) 0.35368(10) 0.8307(2) 0.0313(6) Uani 1 1 d . . . . .
C1 C 0.4116(5) 0.04056(19) 0.5721(4) 0.0795(17) Uani 1 1 d . . . . .
H1A H 0.478783 0.030426 0.550288 0.119 Uiso 1 1 calc R U . . .
H1B H 0.371152 0.051703 0.518653 0.119 Uiso 1 1 calc R U . . .
H1C H 0.374385 0.016682 0.601000 0.119 Uiso 1 1 calc R U . . .
C2 C 0.4270(3) 0.07390(14) 0.6398(3) 0.0507(11) Uani 1 1 d . . . . .
C3 C 0.5194(4) 0.0825(2) 0.6822(5) 0.111(3) Uani 1 1 d . . . . .
H3A H 0.578504 0.065955 0.667361 0.133 Uiso 1 1 calc R U . . .
H3B H 0.524886 0.105176 0.726823 0.133 Uiso 1 1 calc R U . . .
C4 C 0.3341(3) 0.09788(15) 0.6685(3) 0.0477(10) Uani 1 1 d . . . . .
C5 C 0.2743(3) 0.15610(13) 0.7637(3) 0.0372(8) Uani 1 1 d . . . . .
H5 H 0.216659 0.135987 0.778876 0.045 Uiso 1 1 calc R U . . .
C6 C 0.2345(3) 0.19313(13) 0.7052(2) 0.0372(8) Uani 1 1 d . . . . .
H6A H 0.202074 0.181816 0.646747 0.045 Uiso 1 1 calc R U . . .
H6B H 0.293398 0.211519 0.687228 0.045 Uiso 1 1 calc R U . . .
C7 C 0.1551(3) 0.22055(12) 0.7578(2) 0.0318(7) Uani 1 1 d . . . . .
C8 C 0.2536(2) 0.20019(12) 0.9125(2) 0.0310(7) Uani 1 1 d . . . . .
C9 C 0.3249(3) 0.17274(13) 0.8528(3) 0.0369(8) Uani 1 1 d . . . . .
H9A H 0.386060 0.190025 0.835999 0.044 Uiso 1 1 calc R U . . .
H9B H 0.349391 0.148013 0.890778 0.044 Uiso 1 1 calc R U . . .
C10 C 0.0526(3) 0.19622(13) 0.7678(3) 0.0384(8) Uani 1 1 d . . . . .
H10A H 0.066238 0.167550 0.793567 0.058 Uiso 1 1 calc R U . . .
H10B H 0.018695 0.193540 0.705958 0.058 Uiso 1 1 calc R U . . .
H10C H 0.007457 0.212054 0.810248 0.058 Uiso 1 1 calc R U . . .
C11 C 0.1329(3) 0.26096(13) 0.6996(2) 0.0404(9) Uani 1 1 d . . . . .
H11A H 0.075626 0.276844 0.727425 0.061 Uiso 1 1 calc R U . . .
H11B H 0.114274 0.252746 0.635055 0.061 Uiso 1 1 calc R U . . .
H11C H 0.194693 0.279155 0.699218 0.061 Uiso 1 1 calc R U . . .
C12 C 0.1752(3) 0.17229(13) 0.9646(2) 0.0362(8) Uani 1 1 d . . . . .
H12A H 0.127207 0.190821 0.998459 0.054 Uiso 1 1 calc R U . . .
H12B H 0.211853 0.153616 1.009503 0.054 Uiso 1 1 calc R U . . .
H12C H 0.136540 0.154631 0.919161 0.054 Uiso 1 1 calc R U . . .
C13 C 0.3231(3) 0.22251(13) 0.9863(2) 0.0373(8) Uani 1 1 d . . . . .
H13A H 0.362799 0.200861 1.021473 0.056 Uiso 1 1 calc R U . . .
H13B H 0.280167 0.238857 1.029678 0.056 Uiso 1 1 calc R U . . .
H13C H 0.370712 0.242063 0.954719 0.056 Uiso 1 1 calc R U . . .
C14 C 0.1606(3) 0.38972(12) 0.8243(2) 0.0324(8) Uani 1 1 d . . . . .
C15 C 0.1571(3) 0.40582(12) 0.7223(2) 0.0329(8) Uani 1 1 d . . . . .
H15A H 0.125058 0.383432 0.681853 0.040 Uiso 1 1 calc R U . . .
H15B H 0.112701 0.431688 0.718528 0.040 Uiso 1 1 calc R U . . .
C16 C 0.2621(3) 0.41666(12) 0.6850(2) 0.0336(8) Uani 1 1 d . . . . .
H16 H 0.293809 0.440898 0.721456 0.040 Uiso 1 1 calc R U . . .
C17 C 0.3305(3) 0.37729(12) 0.6902(2) 0.0332(8) Uani 1 1 d . . . . .
H17A H 0.399557 0.384759 0.666058 0.040 Uiso 1 1 calc R U . . .
H17B H 0.300781 0.354769 0.648693 0.040 Uiso 1 1 calc R U . . .
C18 C 0.3432(2) 0.35903(12) 0.7902(2) 0.0332(8) Uani 1 1 d . . . . .
C19 C 0.0531(3) 0.37217(13) 0.8456(3) 0.0404(9) Uani 1 1 d . . . . .
H19A H 0.039195 0.346853 0.806490 0.061 Uiso 1 1 calc R U . . .
H19B H 0.001077 0.394284 0.831911 0.061 Uiso 1 1 calc R U . . .
H19C H 0.050050 0.364143 0.912144 0.061 Uiso 1 1 calc R U . . .
C20 C 0.1827(3) 0.42681(13) 0.8927(3) 0.0429(9) Uani 1 1 d . . . . .
H20A H 0.193802 0.415340 0.956228 0.064 Uiso 1 1 calc R U . . .
H20B H 0.123767 0.446564 0.892510 0.064 Uiso 1 1 calc R U . . .
H20C H 0.244759 0.442226 0.873053 0.064 Uiso 1 1 calc R U . . .
C21 C 0.4145(3) 0.38823(14) 0.8499(3) 0.0419(9) Uani 1 1 d . . . . .
H21A H 0.389872 0.417945 0.845726 0.063 Uiso 1 1 calc R U . . .
H21B H 0.485080 0.386558 0.826280 0.063 Uiso 1 1 calc R U . . .
H21C H 0.413785 0.378752 0.915543 0.063 Uiso 1 1 calc R U . . .
C22 C 0.3953(3) 0.31536(13) 0.7824(3) 0.0398(9) Uani 1 1 d . . . . .
H22A H 0.417419 0.305621 0.845043 0.060 Uiso 1 1 calc R U . . .
H22B H 0.455610 0.317730 0.741939 0.060 Uiso 1 1 calc R U . . .
H22C H 0.346349 0.294621 0.755106 0.060 Uiso 1 1 calc R U . . .
C23 C 0.3197(3) 0.45117(12) 0.5443(3) 0.0368(8) Uani 1 1 d . . . . .
C24 C 0.2913(3) 0.46165(13) 0.4439(3) 0.0450(9) Uani 1 1 d . . . . .
C25 C 0.1863(4) 0.45696(17) 0.4138(3) 0.0636(14) Uani 1 1 d . . . . .
H25A H 0.166912 0.426563 0.415995 0.095 Uiso 1 1 calc R U . . .
H25B H 0.178189 0.467635 0.349308 0.095 Uiso 1 1 calc R U . . .
H25C H 0.141718 0.473467 0.455507 0.095 Uiso 1 1 calc R U . . .
C26 C 0.3705(4) 0.47589(15) 0.3874(3) 0.0564(12) Uani 1 1 d . . . . .
H26A H 0.356548 0.483342 0.323692 0.068 Uiso 1 1 calc R U . . .
H26B H 0.438816 0.478200 0.412411 0.068 Uiso 1 1 calc R U . . .
S1A S 0.64105(6) 0.27157(3) 0.42742(5) 0.02823(18) Uani 1 1 d . . . . .
S2A S 0.73217(6) 0.32482(3) 0.40512(5) 0.02968(18) Uani 1 1 d . . . . .
O1A O 0.86259(19) 0.13252(8) 0.62693(17) 0.0382(6) Uani 1 1 d . . . . .
O2A O 0.7466(2) 0.08714(12) 0.6831(3) 0.0752(11) Uani 1 1 d . . . . .
O3A O 0.74108(17) 0.42698(8) 0.75198(15) 0.0315(5) Uani 1 1 d . . . . .
O4A O 0.89142(19) 0.46330(9) 0.75803(18) 0.0408(6) Uani 1 1 d . . . . .
N1A N 0.7108(2) 0.23409(9) 0.48812(18) 0.0275(6) Uani 1 1 d . . . . .
N2A N 0.7354(2) 0.35445(9) 0.50480(19) 0.0286(6) Uani 1 1 d . . . . .
C1A C 1.0182(3) 0.08023(16) 0.6870(3) 0.0572(12) Uani 1 1 d . . . . .
H1AA H 1.031394 0.103953 0.646933 0.069 Uiso 1 1 calc R U . . .
H1AB H 1.073993 0.063387 0.710779 0.069 Uiso 1 1 calc R U . . .
C2A C 0.9225(3) 0.07067(13) 0.7095(3) 0.0402(9) Uani 1 1 d . . . . .
C3A C 0.8931(4) 0.03272(14) 0.7673(3) 0.0514(11) Uani 1 1 d . . . . .
H3AA H 0.955416 0.016572 0.785172 0.077 Uiso 1 1 calc R U . . .
H3AB H 0.846468 0.014186 0.730556 0.077 Uiso 1 1 calc R U . . .
H3AC H 0.858237 0.042475 0.824054 0.077 Uiso 1 1 calc R U . . .
C4A C 0.8345(3) 0.09682(13) 0.6727(3) 0.0400(9) Uani 1 1 d . . . . .
C5A C 0.7824(3) 0.15632(12) 0.5758(2) 0.0312(7) Uani 1 1 d . . . . .
H5A H 0.724487 0.136656 0.557165 0.037 Uiso 1 1 calc R U . . .
C6A C 0.7419(3) 0.19315(12) 0.6341(2) 0.0320(7) Uani 1 1 d . . . . .
H6AA H 0.800638 0.211437 0.654788 0.038 Uiso 1 1 calc R U . . .
H6AB H 0.709002 0.181501 0.691052 0.038 Uiso 1 1 calc R U . . .
C7A C 0.6629(3) 0.22088(12) 0.5793(2) 0.0309(7) Uani 1 1 d . . . . .
C8A C 0.7620(2) 0.20105(11) 0.4279(2) 0.0279(7) Uani 1 1 d . . . . .
C9A C 0.8339(3) 0.17361(12) 0.4900(2) 0.0315(7) Uani 1 1 d . . . . .
H9AA H 0.859943 0.149270 0.452443 0.038 Uiso 1 1 calc R U . . .
H9AB H 0.894117 0.191204 0.509952 0.038 Uiso 1 1 calc R U . . .
C10A C 0.5601(3) 0.19656(13) 0.5670(3) 0.0368(8) Uani 1 1 d . . . . .
H10D H 0.573500 0.167826 0.541878 0.055 Uiso 1 1 calc R U . . .
H10E H 0.514760 0.212327 0.523294 0.055 Uiso 1 1 calc R U . . .
H10F H 0.526619 0.194033 0.628059 0.055 Uiso 1 1 calc R U . . .
C11A C 0.6410(3) 0.26087(12) 0.6377(2) 0.0369(8) Uani 1 1 d . . . . .
H11D H 0.702279 0.279372 0.639125 0.055 Uiso 1 1 calc R U . . .
H11E H 0.624133 0.252344 0.702015 0.055 Uiso 1 1 calc R U . . .
H11F H 0.582603 0.276568 0.609638 0.055 Uiso 1 1 calc R U . . .
C12A C 0.8308(3) 0.22395(12) 0.3568(2) 0.0339(8) Uani 1 1 d . . . . .
H12D H 0.787389 0.240007 0.311938 0.051 Uiso 1 1 calc R U . . .
H12E H 0.871634 0.202640 0.322888 0.051 Uiso 1 1 calc R U . . .
H12F H 0.877317 0.243832 0.390065 0.051 Uiso 1 1 calc R U . . .
C13A C 0.6842(3) 0.17297(12) 0.3731(2) 0.0324(7) Uani 1 1 d . . . . .
H13D H 0.643824 0.155951 0.417398 0.049 Uiso 1 1 calc R U . . .
H13E H 0.721419 0.153687 0.331092 0.049 Uiso 1 1 calc R U . . .
H13F H 0.637579 0.191367 0.335967 0.049 Uiso 1 1 calc R U . . .
C14A C 0.8418(2) 0.36108(11) 0.5462(2) 0.0284(7) Uani 1 1 d . . . . .
C15A C 0.8297(2) 0.37832(11) 0.6468(2) 0.0289(7) Uani 1 1 d . . . . .
H15C H 0.803097 0.354982 0.687052 0.035 Uiso 1 1 calc R U . . .
H15D H 0.898560 0.386698 0.671992 0.035 Uiso 1 1 calc R U . . .
C16A C 0.7577(2) 0.41654(11) 0.6530(2) 0.0292(7) Uani 1 1 d . . . . .
H16A H 0.786276 0.441802 0.618695 0.035 Uiso 1 1 calc R U . . .
C17A C 0.6524(2) 0.40435(11) 0.6140(2) 0.0294(7) Uani 1 1 d . . . . .
H17C H 0.605643 0.429388 0.618643 0.035 Uiso 1 1 calc R U . . .
H17D H 0.623612 0.380940 0.652636 0.035 Uiso 1 1 calc R U . . .
C18A C 0.6558(2) 0.38959(11) 0.5109(2) 0.0282(7) Uani 1 1 d . . . . .
C19A C 0.8973(3) 0.31794(12) 0.5536(3) 0.0353(8) Uani 1 1 d . . . . .
H19D H 0.850513 0.296463 0.579783 0.053 Uiso 1 1 calc R U . . .
H19E H 0.958327 0.320875 0.594904 0.053 Uiso 1 1 calc R U . . .
H19F H 0.918870 0.308793 0.491014 0.053 Uiso 1 1 calc R U . . .
C20A C 0.9096(3) 0.39150(13) 0.4889(3) 0.0373(8) Uani 1 1 d . . . . .
H20D H 0.908723 0.382466 0.422904 0.056 Uiso 1 1 calc R U . . .
H20E H 0.980711 0.390621 0.513709 0.056 Uiso 1 1 calc R U . . .
H20F H 0.882821 0.420848 0.493540 0.056 Uiso 1 1 calc R U . . .
C21A C 0.6744(3) 0.42752(12) 0.4442(2) 0.0361(8) Uani 1 1 d . . . . .
H21D H 0.737201 0.442839 0.464149 0.054 Uiso 1 1 calc R U . . .
H21E H 0.615295 0.447147 0.445902 0.054 Uiso 1 1 calc R U . . .
H21F H 0.682694 0.416758 0.380026 0.054 Uiso 1 1 calc R U . . .
C22A C 0.5491(2) 0.37096(12) 0.4867(3) 0.0342(8) Uani 1 1 d . . . . .
H22D H 0.545694 0.363605 0.419778 0.051 Uiso 1 1 calc R U . . .
H22E H 0.495800 0.392276 0.500634 0.051 Uiso 1 1 calc R U . . .
H22F H 0.537645 0.345074 0.524345 0.051 Uiso 1 1 calc R U . . .
C23A C 0.8157(3) 0.44974(11) 0.7965(2) 0.0320(7) Uani 1 1 d . . . . .
C24A C 0.7953(3) 0.45558(12) 0.8989(3) 0.0394(9) Uani 1 1 d . . . . .
C25A C 0.8786(4) 0.47821(17) 0.9531(3) 0.0572(12) Uani 1 1 d . . . . .
H25D H 0.942643 0.461531 0.950295 0.086 Uiso 1 1 calc R U . . .
H25E H 0.858016 0.481261 1.018784 0.086 Uiso 1 1 calc R U . . .
H25F H 0.889735 0.506716 0.925872 0.086 Uiso 1 1 calc R U . . .
C26A C 0.7082(4) 0.44206(14) 0.9363(3) 0.0536(11) Uani 1 1 d . . . . .
H26C H 0.696032 0.446583 1.001180 0.064 Uiso 1 1 calc R U . . .
H26D H 0.657918 0.427817 0.898177 0.064 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
S1 S2 2.0650(13) . ?
S1 N1 1.693(3) . ?
S2 N2 1.698(3) . ?
O1 C4 1.323(5) . ?
O1 C5 1.456(4) . ?
O2 C4 1.197(5) . ?
O3 C16 1.465(4) . ?
O3 C23 1.349(4) . ?
O4 C23 1.206(5) . ?
N1 C7 1.508(4) . ?
N1 C8 1.502(4) . ?
N2 C14 1.502(4) . ?
N2 C18 1.503(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.427(7) . ?
C2 C3 1.357(7) . ?
C2 C4 1.480(6) . ?
C3 H3A 0.9500 . ?
C3 H3B 0.9500 . ?
C5 H5 1.0000 . ?
C5 C6 1.508(5) . ?
C5 C9 1.508(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.540(5) . ?
C7 C10 1.536(5) . ?
C7 C11 1.530(5) . ?
C8 C9 1.526(5) . ?
C8 C12 1.536(5) . ?
C8 C13 1.537(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.535(5) . ?
C14 C19 1.530(5) . ?
C14 C20 1.534(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.506(5) . ?
C16 H16 1.0000 . ?
C16 C17 1.513(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.538(5) . ?
C18 C21 1.540(5) . ?
C18 C22 1.522(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.505(5) . ?
C24 C25 1.425(6) . ?
C24 C26 1.385(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9500 . ?
C26 H26B 0.9500 . ?
S1A S2A 2.0623(12) . ?
S1A N1A 1.702(3) . ?
S2A N2A 1.691(3) . ?
O1A C4A 1.341(5) . ?
O1A C5A 1.459(4) . ?
O2A C4A 1.188(5) . ?
O3A C16A 1.464(4) . ?
O3A C23A 1.347(4) . ?
O4A C23A 1.206(4) . ?
N1A C7A 1.504(4) . ?
N1A C8A 1.499(4) . ?
N2A C14A 1.503(4) . ?
N2A C18A 1.506(4) . ?
C1A H1AA 0.9500 . ?
C1A H1AB 0.9500 . ?
C1A C2A 1.318(6) . ?
C2A C3A 1.492(6) . ?
C2A C4A 1.489(5) . ?
C3A H3AA 0.9800 . ?
C3A H3AB 0.9800 . ?
C3A H3AC 0.9800 . ?
C5A H5A 1.0000 . ?
C5A C6A 1.514(5) . ?
C5A C9A 1.500(5) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6A C7A 1.541(5) . ?
C7A C10A 1.538(5) . ?
C7A C11A 1.526(5) . ?
C8A C9A 1.533(4) . ?
C8A C12A 1.535(5) . ?
C8A C13A 1.536(5) . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11D 0.9800 . ?
C11A H11E 0.9800 . ?
C11A H11F 0.9800 . ?
C12A H12D 0.9800 . ?
C12A H12E 0.9800 . ?
C12A H12F 0.9800 . ?
C13A H13D 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A C15A 1.539(4) . ?
C14A C19A 1.526(5) . ?
C14A C20A 1.535(5) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C15A C16A 1.515(5) . ?
C16A H16A 1.0000 . ?
C16A C17A 1.511(4) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C18A 1.537(5) . ?
C18A C21A 1.537(5) . ?
C18A C22A 1.531(4) . ?
C19A H19D 0.9800 . ?
C19A H19E 0.9800 . ?
C19A H19F 0.9800 . ?
C20A H20D 0.9800 . ?
C20A H20E 0.9800 . ?
C20A H20F 0.9800 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C23A C24A 1.496(5) . ?
C24A C25A 1.492(5) . ?
C24A C26A 1.322(6) . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A H26C 0.9500 . ?
C26A H26D 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
N1 S1 S2 109.02(11) . . ?
N2 S2 S1 108.58(11) . . ?
C4 O1 C5 119.3(3) . . ?
C23 O3 C16 117.1(3) . . ?
C7 N1 S1 114.4(2) . . ?
C8 N1 S1 114.5(2) . . ?
C8 N1 C7 119.9(3) . . ?
C14 N2 S2 115.6(2) . . ?
C14 N2 C18 120.1(3) . . ?
C18 N2 S2 114.5(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C1 C2 C4 116.6(4) . . ?
C3 C2 C1 123.8(5) . . ?
C3 C2 C4 119.5(5) . . ?
C2 C3 H3A 120.0 . . ?
C2 C3 H3B 120.0 . . ?
H3A C3 H3B 120.0 . . ?
O1 C4 C2 112.9(4) . . ?
O2 C4 O1 122.2(4) . . ?
O2 C4 C2 124.7(4) . . ?
O1 C5 H5 110.4 . . ?
O1 C5 C6 111.0(3) . . ?
O1 C5 C9 104.5(3) . . ?
C6 C5 H5 110.4 . . ?
C6 C5 C9 109.9(3) . . ?
C9 C5 H5 110.4 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C5 C6 C7 112.4(3) . . ?
H6A C6 H6B 107.9 . . ?
C7 C6 H6A 109.1 . . ?
C7 C6 H6B 109.1 . . ?
N1 C7 C6 107.5(3) . . ?
N1 C7 C10 113.7(3) . . ?
N1 C7 C11 108.9(3) . . ?
C10 C7 C6 110.9(3) . . ?
C11 C7 C6 108.3(3) . . ?
C11 C7 C10 107.5(3) . . ?
N1 C8 C9 108.5(3) . . ?
N1 C8 C12 113.2(3) . . ?
N1 C8 C13 109.2(3) . . ?
C9 C8 C12 111.2(3) . . ?
C9 C8 C13 106.4(3) . . ?
C12 C8 C13 108.1(3) . . ?
C5 C9 C8 113.7(3) . . ?
C5 C9 H9A 108.8 . . ?
C5 C9 H9B 108.8 . . ?
C8 C9 H9A 108.8 . . ?
C8 C9 H9B 108.8 . . ?
H9A C9 H9B 107.7 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 108.1(3) . . ?
N2 C14 C19 109.0(3) . . ?
N2 C14 C20 114.1(3) . . ?
C19 C14 C15 106.9(3) . . ?
C19 C14 C20 107.7(3) . . ?
C20 C14 C15 110.9(3) . . ?
C14 C15 H15A 108.9 . . ?
C14 C15 H15B 108.9 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C14 113.2(3) . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
O3 C16 C15 105.2(3) . . ?
O3 C16 H16 110.6 . . ?
O3 C16 C17 110.4(3) . . ?
C15 C16 H16 110.6 . . ?
C15 C16 C17 109.4(3) . . ?
C17 C16 H16 110.6 . . ?
C16 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
C16 C17 C18 113.5(3) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
N2 C18 C17 108.1(3) . . ?
N2 C18 C21 113.3(3) . . ?
N2 C18 C22 109.6(3) . . ?
C17 C18 C21 110.2(3) . . ?
C22 C18 C17 107.7(3) . . ?
C22 C18 C21 107.8(3) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 C24 111.6(3) . . ?
O4 C23 O3 123.6(3) . . ?
O4 C23 C24 124.8(3) . . ?
C25 C24 C23 118.6(4) . . ?
C26 C24 C23 116.6(4) . . ?
C26 C24 C25 124.8(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 120.0 . . ?
C24 C26 H26B 120.0 . . ?
H26A C26 H26B 120.0 . . ?
N1A S1A S2A 109.24(10) . . ?
N2A S2A S1A 108.40(11) . . ?
C4A O1A C5A 117.8(3) . . ?
C23A O3A C16A 116.9(3) . . ?
C7A N1A S1A 113.7(2) . . ?
C8A N1A S1A 114.6(2) . . ?
C8A N1A C7A 119.8(3) . . ?
C14A N2A S2A 114.4(2) . . ?
C14A N2A C18A 120.0(3) . . ?
C18A N2A S2A 115.9(2) . . ?
H1AA C1A H1AB 120.0 . . ?
C2A C1A H1AA 120.0 . . ?
C2A C1A H1AB 120.0 . . ?
C1A C2A C3A 124.2(4) . . ?
C1A C2A C4A 120.5(4) . . ?
C4A C2A C3A 115.2(4) . . ?
C2A C3A H3AA 109.5 . . ?
C2A C3A H3AB 109.5 . . ?
C2A C3A H3AC 109.5 . . ?
H3AA C3A H3AB 109.5 . . ?
H3AA C3A H3AC 109.5 . . ?
H3AB C3A H3AC 109.5 . . ?
O1A C4A C2A 114.3(3) . . ?
O2A C4A O1A 122.6(4) . . ?
O2A C4A C2A 123.1(4) . . ?
O1A C5A H5A 110.2 . . ?
O1A C5A C6A 111.2(3) . . ?
O1A C5A C9A 105.4(3) . . ?
C6A C5A H5A 110.2 . . ?
C9A C5A H5A 110.2 . . ?
C9A C5A C6A 109.6(3) . . ?
C5A C6A H6AA 109.1 . . ?
C5A C6A H6AB 109.1 . . ?
C5A C6A C7A 112.3(3) . . ?
H6AA C6A H6AB 107.9 . . ?
C7A C6A H6AA 109.1 . . ?
C7A C6A H6AB 109.1 . . ?
N1A C7A C6A 108.1(3) . . ?
N1A C7A C10A 113.9(3) . . ?
N1A C7A C11A 109.2(3) . . ?
C10A C7A C6A 110.3(3) . . ?
C11A C7A C6A 108.0(3) . . ?
C11A C7A C10A 107.2(3) . . ?
N1A C8A C9A 108.9(3) . . ?
N1A C8A C12A 108.9(3) . . ?
N1A C8A C13A 112.8(3) . . ?
C9A C8A C12A 106.6(3) . . ?
C9A C8A C13A 111.2(3) . . ?
C12A C8A C13A 108.2(3) . . ?
C5A C9A C8A 113.3(3) . . ?
C5A C9A H9AA 108.9 . . ?
C5A C9A H9AB 108.9 . . ?
C8A C9A H9AA 108.9 . . ?
C8A C9A H9AB 108.9 . . ?
H9AA C9A H9AB 107.7 . . ?
C7A C10A H10D 109.5 . . ?
C7A C10A H10E 109.5 . . ?
C7A C10A H10F 109.5 . . ?
H10D C10A H10E 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
C7A C11A H11D 109.5 . . ?
C7A C11A H11E 109.5 . . ?
C7A C11A H11F 109.5 . . ?
H11D C11A H11E 109.5 . . ?
H11D C11A H11F 109.5 . . ?
H11E C11A H11F 109.5 . . ?
C8A C12A H12D 109.5 . . ?
C8A C12A H12E 109.5 . . ?
C8A C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 109.5 . . ?
C8A C13A H13D 109.5 . . ?
C8A C13A H13E 109.5 . . ?
C8A C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
N2A C14A C15A 107.8(2) . . ?
N2A C14A C19A 109.5(3) . . ?
N2A C14A C20A 113.9(3) . . ?
C19A C14A C15A 107.3(3) . . ?
C19A C14A C20A 107.9(3) . . ?
C20A C14A C15A 110.3(3) . . ?
C14A C15A H15C 108.8 . . ?
C14A C15A H15D 108.8 . . ?
H15C C15A H15D 107.7 . . ?
C16A C15A C14A 113.6(3) . . ?
C16A C15A H15C 108.8 . . ?
C16A C15A H15D 108.8 . . ?
O3A C16A C15A 109.3(3) . . ?
O3A C16A H16A 110.9 . . ?
O3A C16A C17A 105.3(2) . . ?
C15A C16A H16A 110.9 . . ?
C17A C16A C15A 109.4(3) . . ?
C17A C16A H16A 110.9 . . ?
C16A C17A H17C 109.0 . . ?
C16A C17A H17D 109.0 . . ?
C16A C17A C18A 112.7(3) . . ?
H17C C17A H17D 107.8 . . ?
C18A C17A H17C 109.0 . . ?
C18A C17A H17D 109.0 . . ?
N2A C18A C17A 107.6(3) . . ?
N2A C18A C21A 114.1(3) . . ?
N2A C18A C22A 109.1(3) . . ?
C21A C18A C17A 111.5(3) . . ?
C22A C18A C17A 106.8(3) . . ?
C22A C18A C21A 107.6(3) . . ?
C14A C19A H19D 109.5 . . ?
C14A C19A H19E 109.5 . . ?
C14A C19A H19F 109.5 . . ?
H19D C19A H19E 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C14A C20A H20D 109.5 . . ?
C14A C20A H20E 109.5 . . ?
C14A C20A H20F 109.5 . . ?
H20D C20A H20E 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C18A C21A H21D 109.5 . . ?
C18A C21A H21E 109.5 . . ?
C18A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?
C18A C22A H22D 109.5 . . ?
C18A C22A H22E 109.5 . . ?
C18A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
O3A C23A C24A 112.6(3) . . ?
O4A C23A O3A 123.5(3) . . ?
O4A C23A C24A 123.9(3) . . ?
C25A C24A C23A 115.0(3) . . ?
C26A C24A C23A 121.2(4) . . ?
C26A C24A C25A 123.8(4) . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C24A C26A H26C 120.0 . . ?
C24A C26A H26D 120.0 . . ?
H26C C26A H26D 120.0 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C3 H3A O2A 0.95 2.28 2.944(6) 126.3 . yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 S2 N2 C14 92.8(2) . . . . ?
S1 S2 N2 C18 -121.2(2) . . . . ?
S1 N1 C7 C6 168.1(2) . . . . ?
S1 N1 C7 C10 -68.8(3) . . . . ?
S1 N1 C7 C11 51.0(3) . . . . ?
S1 N1 C8 C9 -169.9(2) . . . . ?
S1 N1 C8 C12 66.1(3) . . . . ?
S1 N1 C8 C13 -54.4(3) . . . . ?
S2 S1 N1 C7 -121.6(2) . . . . ?
S2 S1 N1 C8 94.5(2) . . . . ?
S2 N2 C14 C15 -167.2(2) . . . . ?
S2 N2 C14 C19 -51.4(3) . . . . ?
S2 N2 C14 C20 69.0(3) . . . . ?
S2 N2 C18 C17 167.6(2) . . . . ?
S2 N2 C18 C21 -70.0(4) . . . . ?
S2 N2 C18 C22 50.4(3) . . . . ?
O1 C5 C6 C7 -174.4(3) . . . . ?
O1 C5 C9 C8 176.8(3) . . . . ?
O3 C16 C17 C18 -173.4(3) . . . . ?
O3 C23 C24 C25 14.1(5) . . . . ?
O3 C23 C24 C26 -166.8(4) . . . . ?
O4 C23 C24 C25 -166.9(4) . . . . ?
O4 C23 C24 C26 12.2(6) . . . . ?
N1 C8 C9 C5 -49.8(4) . . . . ?
N2 C14 C15 C16 -52.3(4) . . . . ?
C1 C2 C4 O1 -167.1(4) . . . . ?
C1 C2 C4 O2 9.9(7) . . . . ?
C3 C2 C4 O1 16.9(7) . . . . ?
C3 C2 C4 O2 -166.1(6) . . . . ?
C4 O1 C5 C6 -97.9(4) . . . . ?
C4 O1 C5 C9 143.6(4) . . . . ?
C5 O1 C4 O2 14.3(7) . . . . ?
C5 O1 C4 C2 -168.7(3) . . . . ?
C5 C6 C7 N1 53.4(4) . . . . ?
C5 C6 C7 C10 -71.3(4) . . . . ?
C5 C6 C7 C11 170.9(3) . . . . ?
C6 C5 C9 C8 57.6(4) . . . . ?
C7 N1 C8 C9 48.3(4) . . . . ?
C7 N1 C8 C12 -75.7(4) . . . . ?
C7 N1 C8 C13 163.8(3) . . . . ?
C8 N1 C7 C6 -50.1(4) . . . . ?
C8 N1 C7 C10 73.0(4) . . . . ?
C8 N1 C7 C11 -167.2(3) . . . . ?
C9 C5 C6 C7 -59.3(4) . . . . ?
C12 C8 C9 C5 75.3(4) . . . . ?
C13 C8 C9 C5 -167.2(3) . . . . ?
C14 N2 C18 C17 -48.2(4) . . . . ?
C14 N2 C18 C21 74.3(4) . . . . ?
C14 N2 C18 C22 -165.3(3) . . . . ?
C14 C15 C16 O3 177.4(3) . . . . ?
C14 C15 C16 C17 58.8(4) . . . . ?
C15 C16 C17 C18 -58.1(4) . . . . ?
C16 O3 C23 O4 0.5(5) . . . . ?
C16 O3 C23 C24 179.5(3) . . . . ?
C16 C17 C18 N2 50.8(4) . . . . ?
C16 C17 C18 C21 -73.5(4) . . . . ?
C16 C17 C18 C22 169.2(3) . . . . ?
C18 N2 C14 C15 48.9(4) . . . . ?
C18 N2 C14 C19 164.8(3) . . . . ?
C18 N2 C14 C20 -74.9(4) . . . . ?
C19 C14 C15 C16 -169.5(3) . . . . ?
C20 C14 C15 C16 73.4(4) . . . . ?
C23 O3 C16 C15 162.9(3) . . . . ?
C23 O3 C16 C17 -79.2(4) . . . . ?
S1A S2A N2A C14A 120.8(2) . . . . ?
S1A S2A N2A C18A -92.9(2) . . . . ?
S1A N1A C7A C6A -170.5(2) . . . . ?
S1A N1A C7A C10A 66.5(3) . . . . ?
S1A N1A C7A C11A -53.3(3) . . . . ?
S1A N1A C8A C9A 172.0(2) . . . . ?
S1A N1A C8A C12A 56.1(3) . . . . ?
S1A N1A C8A C13A -64.1(3) . . . . ?
S2A S1A N1A C7A 122.5(2) . . . . ?
S2A S1A N1A C8A -94.5(2) . . . . ?
S2A N2A C14A C15A -166.2(2) . . . . ?
S2A N2A C14A C19A -49.8(3) . . . . ?
S2A N2A C14A C20A 71.1(3) . . . . ?
S2A N2A C18A C17A 165.3(2) . . . . ?
S2A N2A C18A C21A -70.4(3) . . . . ?
S2A N2A C18A C22A 49.9(3) . . . . ?
O1A C5A C6A C7A 175.8(3) . . . . ?
O1A C5A C9A C8A -178.3(3) . . . . ?
O3A C16A C17A C18A -176.5(3) . . . . ?
O3A C23A C24A C25A 176.4(3) . . . . ?
O3A C23A C24A C26A -4.8(5) . . . . ?
O4A C23A C24A C25A -2.6(6) . . . . ?
O4A C23A C24A C26A 176.3(4) . . . . ?
N1A C8A C9A C5A 50.6(4) . . . . ?
N2A C14A C15A C16A -50.8(4) . . . . ?
C1A C2A C4A O1A -8.0(6) . . . . ?
C1A C2A C4A O2A 172.3(5) . . . . ?
C3A C2A C4A O1A 175.3(3) . . . . ?
C3A C2A C4A O2A -4.4(6) . . . . ?
C4A O1A C5A C6A 96.6(4) . . . . ?
C4A O1A C5A C9A -144.7(3) . . . . ?
C5A O1A C4A O2A -9.9(6) . . . . ?
C5A O1A C4A C2A 170.4(3) . . . . ?
C5A C6A C7A N1A -52.6(4) . . . . ?
C5A C6A C7A C10A 72.5(4) . . . . ?
C5A C6A C7A C11A -170.6(3) . . . . ?
C6A C5A C9A C8A -58.6(4) . . . . ?
C7A N1A C8A C9A -47.5(4) . . . . ?
C7A N1A C8A C12A -163.3(3) . . . . ?
C7A N1A C8A C13A 76.5(4) . . . . ?
C8A N1A C7A C6A 48.6(4) . . . . ?
C8A N1A C7A C10A -74.3(4) . . . . ?
C8A N1A C7A C11A 165.9(3) . . . . ?
C9A C5A C6A C7A 59.7(4) . . . . ?
C12A C8A C9A C5A 167.9(3) . . . . ?
C13A C8A C9A C5A -74.4(4) . . . . ?
C14A N2A C18A C17A -50.4(4) . . . . ?
C14A N2A C18A C21A 73.8(4) . . . . ?
C14A N2A C18A C22A -165.8(3) . . . . ?
C14A C15A C16A O3A 172.8(3) . . . . ?
C14A C15A C16A C17A 58.0(4) . . . . ?
C15A C16A C17A C18A -59.2(4) . . . . ?
C16A O3A C23A O4A 3.6(5) . . . . ?
C16A O3A C23A C24A -175.3(3) . . . . ?
C16A C17A C18A N2A 53.2(4) . . . . ?
C16A C17A C18A C21A -72.6(4) . . . . ?
C16A C17A C18A C22A 170.2(3) . . . . ?
C18A N2A C14A C15A 49.0(4) . . . . ?
C18A N2A C14A C19A 165.5(3) . . . . ?
C18A N2A C14A C20A -73.7(4) . . . . ?
C19A C14A C15A C16A -168.6(3) . . . . ?
C20A C14A C15A C16A 74.2(3) . . . . ?
C23A O3A C16A C15A 80.0(4) . . . . ?
C23A O3A C16A C17A -162.5(3) . . . . ?

_olex2_date_sample_data_collection 2023-10-19
_olex2_date_sample_submission    2023-10-18
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in paratone oil'
_olex2_submission_original_sample_id cx3242
_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 1.763
_oxdiff_exptl_absorpt_empirical_full_min 0.651
####################################################################### 
# 
# 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_cx3245b
_database_code_depnum_ccdc_archive 'CCDC 2332024'
loop_
_audit_author_name
_audit_author_address
'Tapas Debsharma'
;Northwestern University
United States of America
;
_audit_update_record             
;
2024-02-08 deposited with the CCDC.	2024-04-25 downloaded from the CCDC.
;
_audit_creation_date             2023-10-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H44 N2 O4 S4'
_chemical_formula_sum            'C26 H44 N2 O4 S4'
_chemical_formula_weight         576.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         C26H44N2O4S3
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                   13.9546(4)
_cell_length_b                   20.1055(6)
_cell_length_c                   11.0995(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.725(3)
_cell_angle_gamma                90
_cell_volume                     3049.14(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24029
_cell_measurement_temperature    99.99(13)
_cell_measurement_theta_max      75.2700
_cell_measurement_theta_min      3.2180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.123
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.92a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1240
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 -1 0.0189
0 -2 1 0.0310
1 2 0 0.0084
-1 -2 0 0.0234
-1 0 0 0.0028
1 0 0 0.0028

_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.044
_exptl_crystal_size_min          0.006
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.0014 -1.0068 -0.9992 0.0306 0.1582 0.0068
0.0024 -1.9947 1.0059 0.0142 -0.0471 -0.2032
0.9973 2.0086 -0.0014 0.0752 -0.1153 0.1317
-0.9973 -2.0086 0.0014 -0.0752 0.1153 -0.1317
-0.9999 -0.0070 -0.0025 -0.1050 0.0411 -0.0008
0.9999 0.0070 0.0025 0.1050 -0.0411 0.0008

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0701
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            58595
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.663
_diffrn_reflns_theta_min         3.234
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00  23.00   0.50    1.01    --  -49.22  42.00 144.00  134
  2  ω   -120.00 -40.00   0.50    1.01    --  -49.22 -42.00  -7.00  160
  3  ω     41.00 121.00   0.50    1.01    --   49.22  42.00 144.00  160
  4  ω    -22.00  54.00   0.50    1.01    --   49.22 -42.00  -7.00  152
  5  ω     92.00 174.00   0.50    4.03    --  101.75  42.00 144.00  164
  6  ω   -158.00-133.00   0.50    4.03    -- -103.00 -42.00  -7.00   50
  7  ω    -29.00  19.00   0.50    1.01    --  -49.22  19.00-120.00   96
  8  ω   -117.00 -79.00   0.50    1.01    --  -49.22-125.00-180.00   76
  9  ω    -93.00 -13.00   0.50    1.01    --  -49.22 125.00  30.00  160
 10  ω     83.00 120.00   0.50    1.01    --   49.22  57.00 -60.00   74
 11  ω     29.00 120.00   0.50    1.01    --   49.22  77.00-120.00  182
 12  ω     39.00  79.00   0.50    1.01    --   49.22  57.00 -60.00   80
 13  ω     56.00  84.00   0.50    1.01    --   49.22  57.00-120.00   56
 14  ω    -22.00  24.00   0.50    1.01    --   49.22 -19.00-150.00   92
 15  ω     49.00 102.00   0.50    1.01    --   49.22  37.00-150.00  106
 16  ω     33.00  64.00   0.50    4.03    --  101.75 -61.00-150.00   62
 17  ω     30.00  75.00   0.50    4.03    --  101.75 -61.00  60.00   90
 18  ω     93.00 131.00   0.50    4.03    --  101.75  45.00-120.00   76
 19  ω     88.00 117.00   0.50    4.03    --  101.75  61.00-120.00   58
 20  ω     34.00  72.00   0.50    4.03    --  101.75 -61.00-120.00   76
 21  ω    120.00 171.00   0.50    4.03    --  101.75  61.00 -90.00  102
 22  ω     30.00  55.00   0.50    4.03    --  101.75 -45.00 150.00   50
 23  ω     89.00 121.00   0.50    4.03    --  101.75  61.00 -60.00   64
 24  ω     81.00 106.00   0.50    4.03    --  101.75  77.00 -90.00   50
 25  ω     81.00 107.00   0.50    4.03    --  101.75  77.00-120.00   52
 26  ω     88.00 113.00   0.50    4.03    --  101.75  61.00-150.00   50
 27  ω    138.00 164.00   0.50    4.03    --  101.75  77.00-120.00   52
 28  ω     93.00 174.00   0.50    4.03    --  101.75  45.00 -60.00  162
 29  ω     81.00 106.00   0.50    4.03    --  101.75  77.00-150.00   50
 30  ω     94.00 173.00   0.50    4.03    --  101.75  15.00 120.00  158
 31  ω     81.00 170.00   0.50    4.03    --  101.75 125.00   0.00  178
 32  ω     31.00  75.00   0.50    4.03    --  101.75 -61.00 150.00   88
 33  ω     44.00  75.00   0.50    4.03    --  101.75 -61.00 -90.00   62
 34  ω     81.00 109.00   0.50    4.03    --  101.75  77.00-180.00   56
 35  ω     32.00  57.00   0.50    4.03    --  101.75 -45.00-120.00   50
 36  ω     30.00  56.00   0.50    4.03    --  101.75 -45.00-150.00   52
 37  ω    109.00 135.00   0.50    4.03    --  101.75  45.00-180.00   52
 38  ω    123.00 168.00   0.50    4.03    --  101.75  30.00  90.00   90
 39  ω     30.00  61.00   0.50    4.03    --  101.75 -77.00  90.00   62
 40  ω     65.00  91.00   0.50    4.03    --  101.75 -77.00  90.00   52
 41  ω     88.00 114.00   0.50    4.03    --  101.75  61.00 -90.00   52
 42  ω   -123.00 -88.00   0.50    4.03    -- -103.00 -62.00-115.61   70
 43  ω   -115.00 -89.00   0.50    4.03    -- -103.00 -59.00-145.65   52
 44  ω   -105.00 -79.00   0.50    4.03    -- -103.00 -84.00 -66.15   52
 45  ω   -107.00 -80.00   0.50    4.03    -- -103.00 -82.00 -97.91   54
 46  ω   -114.00 -87.00   0.50    4.03    -- -103.00 -64.00-145.29   54
 47  ω   -117.00 -91.00   0.50    4.03    -- -103.00 -60.00 -74.70   52
 48  ω   -116.00 -89.00   0.50    4.03    -- -103.00 -61.00 -60.00   54
 49  ω   -117.00 -90.00   0.50    4.03    -- -103.00 -57.00 -60.68   54
 50  ω    -92.00 -31.00   0.50    4.03    -- -103.00  77.00  30.00  122
 51  ω   -108.00 -82.00   0.50    4.03    -- -103.00 -77.00 -60.00   52
 52  ω   -109.00 -82.00   0.50    4.03    -- -103.00 -77.00 -90.00   54
 53  ω   -110.00 -84.00   0.50    4.03    -- -103.00 -73.00-106.40   52
 54  ω   -169.00 -87.00   0.50    4.03    -- -103.00 -64.00 -93.21  164
 55  ω   -171.00 -87.00   0.50    4.03    -- -103.00 -64.00-100.93  168
 56  ω   -130.00 -96.00   0.50    4.03    -- -103.00 -61.00-150.00   68
 57  ω   -174.00-138.00   0.50    4.03    -- -103.00 -61.00-150.00   72
 58  ω    -57.00 -32.00   0.50    4.03    -- -103.00  61.00 -60.00   50
 59  ω   -109.00 -84.00   0.50    4.03    -- -103.00 -73.00 -55.28   50
 60  ω   -116.00 -89.00   0.50    4.03    -- -103.00 -62.00 -81.93   54
 61  ω   -169.00-128.00   0.50    4.03    -- -103.00 -73.00 -55.28   82
 62  ω   -107.00 -82.00   0.50    4.03    -- -103.00 -77.00-120.00   50
 63  ω   -173.00-119.00   0.50    4.03    -- -103.00 -77.00-120.00  108
;
_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      0.1051710000
_diffrn_orient_matrix_UB_12      -0.0148125000
_diffrn_orient_matrix_UB_13      -0.0155469000
_diffrn_orient_matrix_UB_21      -0.0405314000
_diffrn_orient_matrix_UB_22      -0.0373407000
_diffrn_orient_matrix_UB_23      -0.1207424000
_diffrn_orient_matrix_UB_31      0.0004867000
_diffrn_orient_matrix_UB_32      0.0652662000
_diffrn_orient_matrix_UB_33      -0.0725806000
_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                5266
_reflns_number_total             6266
_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 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.43.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.43.92a (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  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.695
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         6266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.090
_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)+(0.0735P)²+2.0342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1382
_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 Ternary CH refined with riding coordinates:
 C5(H5), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C9(H9A,H9B), C15(H15A,H15B), C17(H17A,H17B)
2.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C), C22(H22A,H22B,H22C)
;
_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 0.28439(4) 0.60575(3) 0.73775(5) 0.03357(16) Uani 1 1 d . . . . .
S2 S 0.40313(5) 0.66919(3) 0.73855(6) 0.03577(16) Uani 1 1 d . . . . .
S3 S 0.52979(4) 0.61179(3) 0.76947(5) 0.03388(16) Uani 1 1 d . . . . .
S4 S 0.52915(4) 0.55982(3) 0.60602(5) 0.02762(15) Uani 1 1 d . . . . .
O1 O 0.12590(13) 0.56057(9) 1.17744(16) 0.0364(4) Uani 1 1 d . . . . .
O2 O 0.15970(16) 0.64530(11) 1.31091(19) 0.0494(5) Uani 1 1 d . . . . .
O3 O 0.72381(12) 0.66775(8) 0.22947(13) 0.0277(3) Uani 1 1 d . . . . .
O4 O 0.86558(12) 0.71609(9) 0.32138(15) 0.0338(4) Uani 1 1 d . . . . .
N1 N 0.25242(15) 0.59985(10) 0.87356(18) 0.0300(4) Uani 1 1 d . . . . .
N2 N 0.58874(13) 0.59790(9) 0.51077(16) 0.0239(4) Uani 1 1 d . . . . .
C1 C 0.03470(19) 0.56984(15) 1.3356(2) 0.0400(6) Uani 1 1 d . . . . .
C2 C 0.0326(2) 0.59861(18) 1.4576(3) 0.0514(8) Uani 1 1 d . . . . .
H2A H 0.097634 0.594954 1.510782 0.077 Uiso 1 1 calc R U . . .
H2B H -0.015035 0.574395 1.494848 0.077 Uiso 1 1 calc R U . . .
H2C H 0.013658 0.645560 1.448112 0.077 Uiso 1 1 calc R U . . .
C3 C -0.0299(2) 0.5250(2) 1.2776(3) 0.0573(8) Uani 1 1 d . . . . .
H3A H -0.075(3) 0.5099(18) 1.322(3) 0.056(10) Uiso 1 1 d . . . . .
H3B H -0.026(3) 0.504(2) 1.196(4) 0.074(12) Uiso 1 1 d . . . . .
C4 C 0.11300(19) 0.59664(13) 1.2754(2) 0.0354(6) Uani 1 1 d . . . . .
C5 C 0.19389(18) 0.58764(13) 1.1058(2) 0.0321(5) Uani 1 1 d . . . . .
H5 H 0.245408 0.615013 1.159463 0.039 Uiso 1 1 calc R U . . .
C6 C 0.13621(19) 0.62961(14) 1.0037(2) 0.0371(6) Uani 1 1 d . . . . .
H6A H 0.106957 0.667403 1.040591 0.045 Uiso 1 1 calc R U . . .
H6B H 0.081867 0.602502 0.957064 0.045 Uiso 1 1 calc R U . . .
C7 C 0.19617(19) 0.65701(13) 0.9138(2) 0.0335(5) Uani 1 1 d . . . . .
C8 C 0.30842(17) 0.55328(12) 0.9683(2) 0.0292(5) Uani 1 1 d . . . . .
C9 C 0.23958(18) 0.52991(12) 1.0522(2) 0.0324(5) Uani 1 1 d . . . . .
H9A H 0.187306 0.501738 1.004028 0.039 Uiso 1 1 calc R U . . .
H9B H 0.277002 0.502504 1.119778 0.039 Uiso 1 1 calc R U . . .
C10 C 0.2619(2) 0.71506(14) 0.9723(3) 0.0443(6) Uani 1 1 d . . . . .
H10A H 0.300191 0.701112 1.052325 0.067 Uiso 1 1 calc R U . . .
H10B H 0.220867 0.753204 0.983587 0.067 Uiso 1 1 calc R U . . .
H10C H 0.306249 0.727703 0.918180 0.067 Uiso 1 1 calc R U . . .
C11 C 0.1233(2) 0.68371(16) 0.8030(3) 0.0468(7) Uani 1 1 d . . . . .
H11A H 0.158685 0.707029 0.747950 0.070 Uiso 1 1 calc R U . . .
H11B H 0.078154 0.714617 0.831163 0.070 Uiso 1 1 calc R U . . .
H11C H 0.086225 0.646641 0.758874 0.070 Uiso 1 1 calc R U . . .
C12 C 0.40288(18) 0.58346(14) 1.0437(2) 0.0353(5) Uani 1 1 d . . . . .
H12A H 0.444280 0.599051 0.987937 0.053 Uiso 1 1 calc R U . . .
H12B H 0.438130 0.549608 1.099103 0.053 Uiso 1 1 calc R U . . .
H12C H 0.386527 0.620980 1.092161 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3373(2) 0.49103(13) 0.9036(2) 0.0370(6) Uani 1 1 d . . . . .
H13A H 0.279297 0.472945 0.848385 0.056 Uiso 1 1 calc R U . . .
H13B H 0.364266 0.457510 0.965310 0.056 Uiso 1 1 calc R U . . .
H13C H 0.386575 0.502931 0.855836 0.056 Uiso 1 1 calc R U . . .
C14 C 0.54029(17) 0.65553(11) 0.4355(2) 0.0258(5) Uani 1 1 d . . . . .
C15 C 0.58322(17) 0.66132(12) 0.3192(2) 0.0283(5) Uani 1 1 d . . . . .
H15A H 0.562220 0.622439 0.265614 0.034 Uiso 1 1 calc R U . . .
H15B H 0.556875 0.701790 0.273362 0.034 Uiso 1 1 calc R U . . .
C16 C 0.69370(17) 0.66474(11) 0.34791(19) 0.0265(5) Uani 1 1 d . . . . .
H16 H 0.716916 0.704865 0.398765 0.032 Uiso 1 1 calc R U . . .
C17 C 0.73329(17) 0.60167(12) 0.4146(2) 0.0274(5) Uani 1 1 d . . . . .
H17A H 0.805679 0.603729 0.432747 0.033 Uiso 1 1 calc R U . . .
H17B H 0.713556 0.563334 0.359131 0.033 Uiso 1 1 calc R U . . .
C18 C 0.69853(16) 0.58939(11) 0.5351(2) 0.0256(4) Uani 1 1 d . . . . .
C19 C 0.55155(18) 0.72143(11) 0.5075(2) 0.0305(5) Uani 1 1 d . . . . .
H19A H 0.527198 0.715866 0.583691 0.046 Uiso 1 1 calc R U . . .
H19B H 0.513839 0.756280 0.457156 0.046 Uiso 1 1 calc R U . . .
H19C H 0.620779 0.734109 0.527438 0.046 Uiso 1 1 calc R U . . .
C20 C 0.43107(17) 0.64082(12) 0.3936(2) 0.0305(5) Uani 1 1 d . . . . .
H20A H 0.422442 0.596031 0.358187 0.046 Uiso 1 1 calc R U . . .
H20B H 0.401682 0.673462 0.331363 0.046 Uiso 1 1 calc R U . . .
H20C H 0.399097 0.643544 0.464273 0.046 Uiso 1 1 calc R U . . .
C21 C 0.75120(18) 0.63476(14) 0.6386(2) 0.0342(5) Uani 1 1 d . . . . .
H21A H 0.743650 0.681229 0.611689 0.051 Uiso 1 1 calc R U . . .
H21B H 0.820899 0.623323 0.658688 0.051 Uiso 1 1 calc R U . . .
H21C H 0.722741 0.628752 0.711655 0.051 Uiso 1 1 calc R U . . .
C22 C 0.72420(18) 0.51672(13) 0.5701(2) 0.0337(5) Uani 1 1 d . . . . .
H22A H 0.712356 0.507910 0.652662 0.051 Uiso 1 1 calc R U . . .
H22B H 0.793324 0.508713 0.569178 0.051 Uiso 1 1 calc R U . . .
H22C H 0.683308 0.487148 0.510723 0.051 Uiso 1 1 calc R U . . .
C23 C 0.81311(16) 0.69380(11) 0.23045(19) 0.0248(4) Uani 1 1 d . . . . .
C24 C 0.84018(17) 0.69337(11) 0.10705(19) 0.0268(5) Uani 1 1 d . . . . .
C25 C 0.7820(2) 0.66516(13) 0.0092(2) 0.0355(6) Uani 1 1 d . . . . .
H25A H 0.725(2) 0.6448(17) 0.015(3) 0.047(9) Uiso 1 1 d . . . . .
H25B H 0.796(2) 0.6687(16) -0.070(3) 0.047(9) Uiso 1 1 d . . . . .
C26 C 0.93379(18) 0.72698(15) 0.1021(2) 0.0350(6) Uani 1 1 d . . . . .
H26A H 0.947(2) 0.7243(16) 0.019(3) 0.047(9) Uiso 1 1 d . . . . .
H26B H 0.986(3) 0.7071(18) 0.160(3) 0.059(10) Uiso 1 1 d . . . . .
H26C H 0.934(3) 0.774(2) 0.132(3) 0.065(11) Uiso 1 1 d . . . . .


_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 2.0897(9) . ?
S1 N1 1.661(2) . ?
S2 S3 2.0801(9) . ?
S3 S4 2.0920(8) . ?
S4 N2 1.6591(19) . ?
O1 C4 1.349(3) . ?
O1 C5 1.461(3) . ?
O2 C4 1.197(3) . ?
O3 C16 1.460(2) . ?
O3 C23 1.350(3) . ?
O4 C23 1.206(3) . ?
N1 C7 1.509(3) . ?
N1 C8 1.503(3) . ?
N2 C14 1.506(3) . ?
N2 C18 1.510(3) . ?
C1 C2 1.478(4) . ?
C1 C3 1.343(5) . ?
C1 C4 1.493(4) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.93(4) . ?
C3 H3B 1.01(4) . ?
C5 H5 1.0000 . ?
C5 C6 1.508(3) . ?
C5 C9 1.504(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.529(4) . ?
C7 C10 1.544(4) . ?
C7 C11 1.524(4) . ?
C8 C9 1.540(3) . ?
C8 C12 1.535(3) . ?
C8 C13 1.537(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.534(3) . ?
C14 C19 1.539(3) . ?
C14 C20 1.529(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.511(3) . ?
C16 H16 1.0000 . ?
C16 C17 1.515(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.533(3) . ?
C18 C21 1.533(3) . ?
C18 C22 1.535(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.493(3) . ?
C24 C25 1.342(4) . ?
C24 C26 1.482(4) . ?
C25 H25A 0.91(3) . ?
C25 H25B 0.94(3) . ?
C26 H26A 0.98(3) . ?
C26 H26B 0.96(4) . ?
C26 H26C 1.00(4) . ?

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
N1 S1 S2 113.50(8) . . ?
S3 S2 S1 107.97(4) . . ?
S2 S3 S4 106.28(3) . . ?
N2 S4 S3 114.07(7) . . ?
C4 O1 C5 116.5(2) . . ?
C23 O3 C16 116.29(16) . . ?
C7 N1 S1 117.75(16) . . ?
C8 N1 S1 118.83(16) . . ?
C8 N1 C7 119.67(19) . . ?
C14 N2 S4 118.81(15) . . ?
C14 N2 C18 120.74(17) . . ?
C18 N2 S4 117.08(14) . . ?
C2 C1 C4 115.0(3) . . ?
C3 C1 C2 124.4(3) . . ?
C3 C1 C4 120.5(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 115(2) . . ?
C1 C3 H3B 124(2) . . ?
H3A C3 H3B 120(3) . . ?
O1 C4 C1 113.4(2) . . ?
O2 C4 O1 123.5(2) . . ?
O2 C4 C1 123.1(2) . . ?
O1 C5 H5 110.4 . . ?
O1 C5 C6 108.1(2) . . ?
O1 C5 C9 107.6(2) . . ?
C6 C5 H5 110.4 . . ?
C9 C5 H5 110.4 . . ?
C9 C5 C6 109.8(2) . . ?
C5 C6 H6A 108.7 . . ?
C5 C6 H6B 108.7 . . ?
C5 C6 C7 114.4(2) . . ?
H6A C6 H6B 107.6 . . ?
C7 C6 H6A 108.7 . . ?
C7 C6 H6B 108.7 . . ?
N1 C7 C6 107.8(2) . . ?
N1 C7 C10 113.6(2) . . ?
N1 C7 C11 109.4(2) . . ?
C6 C7 C10 110.8(2) . . ?
C11 C7 C6 106.8(2) . . ?
C11 C7 C10 108.4(2) . . ?
N1 C8 C9 108.26(19) . . ?
N1 C8 C12 113.7(2) . . ?
N1 C8 C13 109.17(19) . . ?
C12 C8 C9 111.29(19) . . ?
C12 C8 C13 107.4(2) . . ?
C13 C8 C9 106.8(2) . . ?
C5 C9 C8 111.7(2) . . ?
C5 C9 H9A 109.3 . . ?
C5 C9 H9B 109.3 . . ?
C8 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 108.49(18) . . ?
N2 C14 C19 112.79(17) . . ?
N2 C14 C20 109.10(18) . . ?
C15 C14 C19 110.83(19) . . ?
C20 C14 C15 107.11(18) . . ?
C20 C14 C19 108.35(19) . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
H15A C15 H15B 107.8 . . ?
C16 C15 C14 112.48(18) . . ?
C16 C15 H15A 109.1 . . ?
C16 C15 H15B 109.1 . . ?
O3 C16 C15 106.26(17) . . ?
O3 C16 H16 110.8 . . ?
O3 C16 C17 109.36(18) . . ?
C15 C16 H16 110.8 . . ?
C15 C16 C17 108.66(19) . . ?
C17 C16 H16 110.8 . . ?
C16 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
C16 C17 C18 114.37(19) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.7 . . ?
C18 C17 H17B 108.7 . . ?
N2 C18 C17 108.36(17) . . ?
N2 C18 C21 112.41(19) . . ?
N2 C18 C22 109.22(18) . . ?
C17 C18 C22 105.96(19) . . ?
C21 C18 C17 111.69(19) . . ?
C21 C18 C22 108.98(19) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 C24 113.31(18) . . ?
O4 C23 O3 123.6(2) . . ?
O4 C23 C24 123.1(2) . . ?
C25 C24 C23 121.4(2) . . ?
C25 C24 C26 123.7(2) . . ?
C26 C24 C23 114.9(2) . . ?
C24 C25 H25A 122(2) . . ?
C24 C25 H25B 121(2) . . ?
H25A C25 H25B 117(3) . . ?
C24 C26 H26A 110.4(18) . . ?
C24 C26 H26B 110(2) . . ?
C24 C26 H26C 111(2) . . ?
H26A C26 H26B 110(3) . . ?
H26A C26 H26C 112(3) . . ?
H26B C26 H26C 103(3) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C26 H26A O4 0.98(3) 2.55(3) 3.274(3) 130(2) 4_575 yes

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C7 C6 154.30(17) . . . . ?
S1 N1 C7 C10 -82.6(2) . . . . ?
S1 N1 C7 C11 38.6(3) . . . . ?
S1 N1 C8 C9 -151.98(17) . . . . ?
S1 N1 C8 C12 83.8(2) . . . . ?
S1 N1 C8 C13 -36.1(3) . . . . ?
S2 S1 N1 C7 76.31(18) . . . . ?
S2 S1 N1 C8 -81.83(18) . . . . ?
S3 S4 N2 C14 -77.19(16) . . . . ?
S3 S4 N2 C18 82.24(16) . . . . ?
S4 N2 C14 C15 -154.57(15) . . . . ?
S4 N2 C14 C19 82.3(2) . . . . ?
S4 N2 C14 C20 -38.2(2) . . . . ?
S4 N2 C18 C17 156.60(15) . . . . ?
S4 N2 C18 C21 -79.5(2) . . . . ?
S4 N2 C18 C22 41.6(2) . . . . ?
O1 C5 C6 C7 -175.3(2) . . . . ?
O1 C5 C9 C8 176.67(18) . . . . ?
O3 C16 C17 C18 -174.49(17) . . . . ?
O3 C23 C24 C25 -4.3(3) . . . . ?
O3 C23 C24 C26 174.8(2) . . . . ?
O4 C23 C24 C25 176.6(2) . . . . ?
O4 C23 C24 C26 -4.3(3) . . . . ?
N1 C8 C9 C5 -53.8(3) . . . . ?
N2 C14 C15 C16 -53.0(2) . . . . ?
C2 C1 C4 O1 167.3(2) . . . . ?
C2 C1 C4 O2 -12.5(4) . . . . ?
C3 C1 C4 O1 -15.3(4) . . . . ?
C3 C1 C4 O2 164.9(3) . . . . ?
C4 O1 C5 C6 -91.9(2) . . . . ?
C4 O1 C5 C9 149.6(2) . . . . ?
C5 O1 C4 O2 -6.4(4) . . . . ?
C5 O1 C4 C1 173.7(2) . . . . ?
C5 C6 C7 N1 49.8(3) . . . . ?
C5 C6 C7 C10 -75.0(3) . . . . ?
C5 C6 C7 C11 167.2(2) . . . . ?
C6 C5 C9 C8 59.2(3) . . . . ?
C7 N1 C8 C9 50.3(3) . . . . ?
C7 N1 C8 C12 -73.9(3) . . . . ?
C7 N1 C8 C13 166.2(2) . . . . ?
C8 N1 C7 C6 -47.8(3) . . . . ?
C8 N1 C7 C10 75.3(3) . . . . ?
C8 N1 C7 C11 -163.5(2) . . . . ?
C9 C5 C6 C7 -58.2(3) . . . . ?
C12 C8 C9 C5 71.9(3) . . . . ?
C13 C8 C9 C5 -171.2(2) . . . . ?
C14 N2 C18 C17 -44.4(3) . . . . ?
C14 N2 C18 C21 79.5(2) . . . . ?
C14 N2 C18 C22 -159.36(19) . . . . ?
C14 C15 C16 O3 178.08(18) . . . . ?
C14 C15 C16 C17 60.5(2) . . . . ?
C15 C16 C17 C18 -58.9(2) . . . . ?
C16 O3 C23 O4 -2.7(3) . . . . ?
C16 O3 C23 C24 178.24(18) . . . . ?
C16 C17 C18 N2 48.9(2) . . . . ?
C16 C17 C18 C21 -75.4(2) . . . . ?
C16 C17 C18 C22 166.02(19) . . . . ?
C18 N2 C14 C15 46.8(2) . . . . ?
C18 N2 C14 C19 -76.4(2) . . . . ?
C18 N2 C14 C20 163.13(18) . . . . ?
C19 C14 C15 C16 71.3(2) . . . . ?
C20 C14 C15 C16 -170.68(19) . . . . ?
C23 O3 C16 C15 157.65(18) . . . . ?
C23 O3 C16 C17 -85.2(2) . . . . ?

_olex2_date_sample_data_collection 2023-10-24
_olex2_date_sample_submission    2023-10-24
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in paratone oil'
_olex2_submission_original_sample_id cx3245b
_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 2.366
_oxdiff_exptl_absorpt_empirical_full_min 0.534
####################################################################### 
# 
# 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_cx2826a
_database_code_depnum_ccdc_archive 'CCDC 2346357'
loop_
_audit_author_name
_audit_author_address
'Stern C.L.'
;Northwestern University
United States of America
;
_audit_update_record             
;
2024-04-07 deposited with the CCDC.	2024-04-25 downloaded from the CCDC.
;
_audit_creation_date             2024-04-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H23 N O2'
_chemical_formula_sum            'C13 H23 N O2'
_chemical_formula_weight         225.32
_chemical_melting_point          ?
_chemical_oxdiff_formula         C26H44N2O4S2
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'

_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                   6.28690(10)
_cell_length_b                   9.3906(2)
_cell_length_c                   11.5393(2)
_cell_angle_alpha                89.579(2)
_cell_angle_beta                 78.811(2)
_cell_angle_gamma                86.145(2)
_cell_volume                     666.78(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    28215
_cell_measurement_temperature    100.1(3)
_cell_measurement_theta_max      77.1780
_cell_measurement_theta_min      4.6380
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.65a (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    1.122
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             248
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 0 0.1107
1 0 0 0.1517
0 -1 0 0.0068
0 1 0 0.0068
0 0 1 0.0218
0 0 -1 0.0010

_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.274
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.014
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0000 -0.0000 -0.0000 -0.0200 0.2204 -0.1171
1.0000 0.0000 0.0000 0.0200 -0.2204 0.1171
0.0000 -1.0000 0.0000 -0.0917 0.0472 0.1281
-0.0000 1.0000 -0.0000 0.0917 -0.0472 -0.1281
0.0000 -0.0000 1.0000 0.1071 0.0668 0.0510
-0.0000 0.0000 -1.0000 -0.1071 -0.0668 -0.0510

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0555
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            50438
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.723
_diffrn_reflns_theta_min         3.905
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00  25.00   0.50    0.32    --  -47.67  93.00 -92.00  206
  2  ω    -24.00  78.00   0.50    0.32    --   47.67 -93.00 155.00  204
  3  ω   -105.00 -31.00   0.50    1.27    -- -104.00  93.00 -92.00  148
  4  ω   -175.00 -83.50   0.50    1.27    -- -104.00 -93.00 155.00  183
  5  ω     89.00 178.00   0.50    1.27    --  110.25  93.00 -92.00  178
  6  ω   -119.00 -33.00   0.50    0.32    --  -47.67 -57.00  60.00  172
  7  ω   -122.00 -35.00   0.50    0.32    --  -47.67 -19.00 -30.00  174
  8  ω   -119.00 -25.00   0.50    0.32    --  -47.67 -77.00  30.00  188
  9  ω   -119.00 -33.00   0.50    0.32    --  -47.67 -57.00 150.00  172
 10  ω   -119.00 -25.00   0.50    0.32    --  -47.67 -77.00 -60.00  188
 11  ω     33.00 119.00   0.50    0.32    --   47.67  57.00-180.00  172
 12  ω     25.00 119.00   0.50    0.32    --   47.67  77.00-120.00  188
 13  ω     35.00 121.00   0.50    0.32    --   47.67  37.00 150.00  172
 14  ω     31.00 125.00   0.50    0.32    --   52.00  73.00 123.06  188
 15  ω     30.00 125.00   0.50    0.32    --   52.00  75.00 174.16  190
 16  ω     35.00 129.00   0.50    0.32    --   56.00  73.00 137.11  188
 17  ω     35.00 129.00   0.50    0.32    --   56.00  73.00   4.53  188
 18  ω   -132.00 -37.00   0.50    0.32    --  -60.00 -76.00 -94.72  190
 19  ω     38.00 132.00   0.50    0.32    --   60.00  76.00  51.67  188
 20  ω     38.00 132.00   0.50    0.32    --   60.00  75.00 146.19  188
 21  ω     37.00 132.00   0.50    0.32    --   60.00  77.00-137.15  190
 22  ω     43.00 137.00   0.50    0.32    --   64.00  74.00  87.22  188
 23  ω     43.00 137.00   0.50    0.32    --   64.00  72.00  15.25  188
 24  ω     48.00 140.00   0.50    0.32    --   68.00  71.00-178.29  184
 25  ω   -145.00 -52.00   0.50    0.32    --  -72.00 -71.00-114.59  186
 26  ω   -145.00 -54.00   0.50    0.32    --  -72.00 -64.00 -65.59  182
 27  ω   -145.00 -49.00   0.50    0.32    --  -72.00 -76.00  11.61  192
 28  ω   -145.00 -54.00   0.50    0.32    --  -72.00 -65.00 105.96  182
 29  ω     50.00 145.00   0.50    0.32    --   72.00  75.00   7.70  190
 30  ω   -149.00 -53.00   0.50    1.27    --  -76.00 -76.00-151.88  192
 31  ω   -149.00 -54.00   0.50    1.27    --  -76.00 -75.00  93.56  190
 32  ω   -149.00 -55.00   0.50    1.27    --  -76.00 -73.00-176.81  188
 33  ω   -149.00 -59.00   0.50    1.27    --  -76.00 -62.00-101.11  180
 34  ω   -153.00 -59.00   0.50    1.27    --  -80.00 -73.00  67.14  188
 35  ω   -157.00 -63.00   0.50    1.27    --  -84.00 -73.00 -28.14  188
 36  ω   -157.00 -62.00   0.50    1.27    --  -84.00 -74.00  12.38  190
 37  ω   -157.00 -66.00   0.50    1.27    --  -84.00 -66.00  29.02  182
 38  ω   -157.00 -62.00   0.50    1.27    --  -84.00 -75.00-121.50  190
 39  ω   -157.00 -65.00   0.50    1.27    --  -84.00 -68.00 129.16  184
 40  ω   -157.00 -62.00   0.50    1.27    --  -84.00 -74.00 163.18  190
 41  ω   -161.00 -67.00   0.50    1.27    --  -88.00 -72.00  51.45  188
 42  ω   -161.00 -70.00   0.50    1.27    --  -88.00 -66.00 167.98  182
 43  ω   -161.00 -69.00   0.50    1.27    --  -88.00 -68.00 -94.89  184
 44  ω   -161.00 -66.00   0.50    1.27    --  -88.00 -75.00  32.24  190
 45  ω   -165.00 -73.00   0.50    1.27    --  -92.00 -68.00  -7.20  184
 46  ω   -165.00 -74.00   0.50    1.27    --  -92.00 -64.00 113.47  182
 47  ω   -165.00 -75.00   0.50    1.27    --  -92.00 -62.00 -59.83  180
 48  ω   -164.00 -78.00   0.50    1.27    --  -92.00 -52.00  38.52  172
 49  ω   -169.00 -76.00   0.50    1.27    --  -96.00 -69.00 112.91  186
 50  ω   -168.00 -82.00   0.50    1.27    --  -96.00 -53.00-161.94  172
 51  ω   -169.00 -73.00   0.50    1.27    --  -96.00 -76.00  87.96  192
 52  ω   -168.00 -82.00   0.50    1.27    --  -96.00 -50.00-120.09  172
 53  ω    -69.00 -31.00   0.50    1.27    -- -104.00  61.00  60.00   76
 54  ω   -175.00 -80.00   0.50    1.27    -- -104.00 -80.00 177.79  190
 55  ω   -175.00 -81.00   0.50    1.27    -- -104.00 -77.00  32.76  188
 56  ω   -175.00 -88.00   0.50    1.27    -- -104.00 -59.00  47.11  174
 57  ω   -112.00 -34.00   0.50    1.27    -- -104.00 125.00 -30.00  156
 58  ω   -175.00 -79.50   0.50    1.27    -- -104.00 -83.00   7.69  191
 59  ω   -175.00 -79.50   0.50    1.27    -- -104.00 -83.00 -15.38  191
 60  ω   -175.00 -80.00   0.50    1.27    -- -104.00 -79.00 -94.07  190
 61  ω   -175.00 -81.00   0.50    1.27    -- -104.00 -77.00 -60.00  188
 62  ω    -69.00 -31.00   0.50    1.27    -- -104.00  61.00 120.00   76
 63  ω   -175.00 -85.00   0.50    1.27    -- -104.00 -68.00-120.41  180
 64  ω   -175.00 -86.00   0.50    1.27    -- -104.00 -64.00   7.89  178
 65  ω   -175.00 -87.00   0.50    1.27    -- -104.00 -61.00  90.00  176
 66  ω   -175.00 -80.00   0.50    1.27    -- -104.00 -79.00 155.08  190
 67  ω   -175.00 -83.00   0.50    1.27    -- -104.00 -72.00  41.57  184
 68  ω   -175.00 -87.00   0.50    1.27    -- -104.00 -61.00 120.00  176
 69  ω   -175.00 -81.00   0.50    1.27    -- -104.00 -77.00-150.00  188
 70  ω   -175.00 -85.00   0.50    1.27    -- -104.00 -67.00-118.06  180
 71  ω   -175.00 -79.50   0.50    1.27    -- -104.00 -82.00-134.86  191
 72  ω   -175.00 -85.00   0.50    1.27    -- -104.00 -68.00 -59.15  180
 73  ω     41.00 111.00   0.50    1.27    --  110.25-125.00 120.00  140
 74  ω     38.00 108.00   0.50    1.27    --  110.25 -77.00-120.00  140
 75  ω     41.00 111.00   0.50    1.27    --  110.25-125.00  90.00  140
 76  ω     38.00 108.00   0.50    1.27    --  110.25 -77.00 150.00  140
 77  ω     38.00 106.00   0.50    1.27    --  110.25 -94.00  90.00  136
 78  ω     41.00 111.00   0.50    1.27    --  110.25-125.00-180.00  140
 79  ω     41.00 111.00   0.50    1.27    --  110.25-125.00  30.00  140
 80  ω     38.00 106.00   0.50    1.27    --  110.25 -94.00-120.00  136
 81  ω     38.00  73.00   0.50    1.27    --  110.25 -61.00 -30.00   70
 82  ω     88.00 178.00   0.50    1.27    --  110.25  77.00  90.00  180
 83  ω     41.00 111.00   0.50    1.27    --  110.25-125.00 -90.00  140
 84  ω     38.00  73.00   0.50    1.27    --  110.25 -61.00-180.00   70
 85  ω     38.00 106.00   0.50    1.27    --  110.25 -93.00 155.00  136
 86  ω   -119.00  24.00   0.50    0.32    --  -47.67   0.00 -30.00  286
 87  ω   -120.00 -35.00   0.50    0.32    --  -47.67 -43.00-121.77  170
 88  ω   -119.00  24.00   0.50    0.32    --  -47.67   0.00 -90.00  286
 89  ω   -119.00  24.00   0.50    0.32    --  -47.67   0.00 -60.00  286
 90  ω   -119.00  24.00   0.50    0.32    --  -47.67   0.00-120.00  286
 91  ω   -119.00  24.00   0.50    0.32    --  -47.67   0.00-180.00  286
 92  ω   -119.00  24.00   0.50    0.32    --  -47.67   0.00-150.00  286
 93  ω     25.00 119.00   0.50    0.32    --   47.67  77.00  60.00  188
 94  ω    -24.00 120.00   0.50    0.32    --   47.67   0.00-150.00  288
 95  ω     35.00 121.00   0.50    0.32    --   47.67  37.00 -60.00  172
 96  ω    -24.00 120.00   0.50    0.32    --   47.67   0.00-180.00  288
 97  ω    -24.00 120.00   0.50    0.32    --   47.67   0.00-120.00  288
 98  ω    -24.00 120.00   0.50    0.32    --   47.67   0.00 -90.00  288
 99  ω    -24.00 120.00   0.50    0.32    --   47.67   0.00 -60.00  288
100  ω    -24.00 120.00   0.50    0.32    --   47.67   0.00 120.00  288
101  ω    -24.00 120.00   0.50    0.32    --   47.67   0.00  90.00  288
102  ω    -24.00 120.00   0.50    0.32    --   47.67   0.00  60.00  288
103  ω    -24.00 120.00   0.50    0.32    --   47.67   0.00  30.00  288
104  ω     35.00 121.00   0.50    0.32    --   47.67  37.00  30.00  172
105  ω    -24.00 120.00   0.50    0.32    --   47.67   0.00   0.00  288
106  ω    -24.00 120.00   0.50    0.32    --   47.67   0.00 150.00  288
107  ω    -24.00 120.00   0.50    0.32    --   47.67   0.00 -30.00  288
108  ω     35.00 129.00   0.50    0.32    --   56.00  74.00  97.70  188
109  ω   -132.00 -37.00   0.50    0.32    --  -60.00 -76.00   1.36  190
110  ω     38.00 132.00   0.50    0.32    --   60.00  75.00 -95.17  188
111  ω   -140.00 -48.00   0.50    0.32    --  -68.00 -71.00 -81.84  184
112  ω   -145.00 -52.00   0.50    0.32    --  -72.00 -69.00  94.74  186
113  ω     50.00 145.00   0.50    0.32    --   72.00  76.00 -33.35  190
;
_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      0.0200099000
_diffrn_orient_matrix_UB_12      0.0916575000
_diffrn_orient_matrix_UB_13      0.1070582000
_diffrn_orient_matrix_UB_21      -0.2203767000
_diffrn_orient_matrix_UB_22      -0.0472066000
_diffrn_orient_matrix_UB_23      0.0667987000
_diffrn_orient_matrix_UB_31      0.1170968000
_diffrn_orient_matrix_UB_32      -0.1280897000
_diffrn_orient_matrix_UB_33      0.0509731000
_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                2580
_reflns_number_total             2769
_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 1.171.42.65a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.65a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.65a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.323
_refine_diff_density_min         -0.211
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2769
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      1.090
_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)+(0.0517P)²+0.2453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1084
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 C12-H12B = C12-H12A
 0.98 with sigma of 0.02
;
_atom_sites_solution_hydrogens   difmap
_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
O1 O 0.32390(13) 0.42699(8) 0.21840(7) 0.0209(2) Uani 1 1 d . . . . .
O2 O 0.60065(14) 0.49079(9) 0.30008(9) 0.0295(2) Uani 1 1 d . . . . .
N1 N -0.13418(16) 0.78450(10) 0.26043(9) 0.0193(2) Uani 1 1 d . . . . .
H1 H -0.255(3) 0.7386(16) 0.2726(13) 0.025(4) Uiso 1 1 d . . . . .
C1 C -0.02743(18) 0.74900(12) 0.36189(10) 0.0195(3) Uani 1 1 d . . . . .
C2 C 0.08738(19) 0.59776(12) 0.35017(10) 0.0195(3) Uani 1 1 d . . . . .
H2A H 0.174(2) 0.5825(16) 0.4134(13) 0.024(4) Uiso 1 1 d . . . . .
H2B H -0.024(2) 0.5257(16) 0.3612(13) 0.024(4) Uiso 1 1 d . . . . .
C3 C 0.23103(18) 0.57470(12) 0.22910(10) 0.0187(3) Uani 1 1 d . . . . .
H3 H 0.355(2) 0.6337(15) 0.2169(12) 0.018(3) Uiso 1 1 d . . . . .
C4 C 0.10091(19) 0.59673(12) 0.13255(10) 0.0200(3) Uani 1 1 d . . . . .
H4A H 0.197(2) 0.5828(15) 0.0533(13) 0.022(3) Uiso 1 1 d . . . . .
H4B H -0.011(2) 0.5254(16) 0.1437(13) 0.026(4) Uiso 1 1 d . . . . .
C5 C -0.01502(18) 0.74775(12) 0.13933(10) 0.0189(3) Uani 1 1 d . . . . .
C6 C 0.1342(2) 0.85945(13) 0.37735(12) 0.0250(3) Uani 1 1 d . . . . .
H6A H 0.266(3) 0.8530(17) 0.3157(15) 0.033(4) Uiso 1 1 d . . . . .
H6B H 0.181(3) 0.8427(17) 0.4536(15) 0.031(4) Uiso 1 1 d . . . . .
H6C H 0.064(3) 0.9575(19) 0.3765(15) 0.036(4) Uiso 1 1 d . . . . .
C7 C -0.2093(2) 0.75481(14) 0.47131(11) 0.0261(3) Uani 1 1 d . . . . .
H7A H -0.150(3) 0.7317(17) 0.5435(14) 0.029(4) Uiso 1 1 d . . . . .
H7B H -0.286(3) 0.8520(19) 0.4805(15) 0.036(4) Uiso 1 1 d . . . . .
H7C H -0.320(3) 0.6878(18) 0.4644(14) 0.031(4) Uiso 1 1 d . . . . .
C8 C 0.1475(2) 0.85971(13) 0.09314(11) 0.0244(3) Uani 1 1 d . . . . .
H8A H 0.199(3) 0.8452(17) 0.0076(15) 0.032(4) Uiso 1 1 d . . . . .
H8B H 0.075(3) 0.9567(18) 0.1047(14) 0.034(4) Uiso 1 1 d . . . . .
H8C H 0.276(3) 0.8526(17) 0.1321(14) 0.030(4) Uiso 1 1 d . . . . .
C9 C -0.1851(2) 0.75187(14) 0.06099(11) 0.0244(3) Uani 1 1 d . . . . .
H9A H -0.262(3) 0.8489(18) 0.0616(14) 0.033(4) Uiso 1 1 d . . . . .
H9B H -0.117(2) 0.7292(16) -0.0221(14) 0.027(4) Uiso 1 1 d . . . . .
H9C H -0.297(3) 0.6826(18) 0.0893(14) 0.032(4) Uiso 1 1 d . . . . .
C10 C 0.50768(18) 0.40003(12) 0.25920(10) 0.0200(3) Uani 1 1 d . . . . .
C11 C 0.58627(19) 0.24590(12) 0.24872(10) 0.0205(3) Uani 1 1 d . . . . .
C12 C 0.7857(2) 0.20981(15) 0.28065(14) 0.0327(3) Uani 1 1 d D . . . .
H12A H 0.833(3) 0.1096(15) 0.2756(16) 0.043(5) Uiso 1 1 d D . . . .
H12B H 0.870(4) 0.278(2) 0.297(2) 0.094(9) Uiso 1 1 d D . . . .
C13 C 0.4580(2) 0.14416(13) 0.20833(12) 0.0265(3) Uani 1 1 d . . . . .
H13A H 0.526(3) 0.0440(18) 0.2062(15) 0.036(4) Uiso 1 1 d . . . . .
H13B H 0.404(4) 0.176(3) 0.139(3) 0.089(8) Uiso 1 1 d . . . . .
H13C H 0.304(5) 0.152(3) 0.253(3) 0.102(9) Uiso 1 1 d . . . . .


_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
O1 C3 1.4649(13) . ?
O1 C10 1.3382(14) . ?
O2 C10 1.2126(15) . ?
N1 H1 0.884(16) . ?
N1 C1 1.4837(15) . ?
N1 C5 1.4830(14) . ?
C1 C2 1.5439(15) . ?
C1 C6 1.5344(16) . ?
C1 C7 1.5287(16) . ?
C2 H2A 0.995(15) . ?
C2 H2B 0.998(15) . ?
C2 C3 1.5175(16) . ?
C3 H3 0.975(14) . ?
C3 C4 1.5102(16) . ?
C4 H4A 0.998(15) . ?
C4 H4B 0.994(15) . ?
C4 C5 1.5456(15) . ?
C5 C8 1.5358(16) . ?
C5 C9 1.5268(16) . ?
C6 H6A 0.983(17) . ?
C6 H6B 0.990(17) . ?
C6 H6C 0.994(18) . ?
C7 H7A 0.992(17) . ?
C7 H7B 0.998(18) . ?
C7 H7C 0.984(16) . ?
C8 H8A 0.985(17) . ?
C8 H8B 0.988(17) . ?
C8 H8C 0.995(16) . ?
C9 H9A 1.003(17) . ?
C9 H9B 0.989(16) . ?
C9 H9C 0.996(17) . ?
C10 C11 1.4956(16) . ?
C11 C12 1.3939(18) . ?
C11 C13 1.4271(17) . ?
C12 H12A 0.967(14) . ?
C12 H12B 0.906(17) . ?
C13 H13A 1.004(17) . ?
C13 H13B 0.97(3) . ?
C13 H13C 1.00(3) . ?

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
C10 O1 C3 116.38(9) . . ?
C1 N1 H1 105.9(10) . . ?
C5 N1 H1 107.3(10) . . ?
C5 N1 C1 118.85(9) . . ?
N1 C1 C2 111.89(9) . . ?
N1 C1 C6 111.42(10) . . ?
N1 C1 C7 105.94(9) . . ?
C6 C1 C2 110.13(9) . . ?
C7 C1 C2 108.99(10) . . ?
C7 C1 C6 108.30(10) . . ?
C1 C2 H2A 109.7(9) . . ?
C1 C2 H2B 109.2(9) . . ?
H2A C2 H2B 107.6(12) . . ?
C3 C2 C1 111.19(9) . . ?
C3 C2 H2A 110.7(8) . . ?
C3 C2 H2B 108.4(8) . . ?
O1 C3 C2 109.49(9) . . ?
O1 C3 H3 105.4(8) . . ?
O1 C3 C4 106.76(9) . . ?
C2 C3 H3 112.3(8) . . ?
C4 C3 C2 111.06(9) . . ?
C4 C3 H3 111.4(8) . . ?
C3 C4 H4A 110.4(8) . . ?
C3 C4 H4B 107.8(9) . . ?
C3 C4 C5 111.30(9) . . ?
H4A C4 H4B 109.6(12) . . ?
C5 C4 H4A 109.1(8) . . ?
C5 C4 H4B 108.6(9) . . ?
N1 C5 C4 112.10(9) . . ?
N1 C5 C8 110.91(9) . . ?
N1 C5 C9 106.31(9) . . ?
C8 C5 C4 110.63(9) . . ?
C9 C5 C4 108.84(9) . . ?
C9 C5 C8 107.86(10) . . ?
C1 C6 H6A 113.1(9) . . ?
C1 C6 H6B 109.0(9) . . ?
C1 C6 H6C 110.0(10) . . ?
H6A C6 H6B 106.7(13) . . ?
H6A C6 H6C 108.3(13) . . ?
H6B C6 H6C 109.6(13) . . ?
C1 C7 H7A 110.8(9) . . ?
C1 C7 H7B 110.2(10) . . ?
C1 C7 H7C 111.4(9) . . ?
H7A C7 H7B 109.0(13) . . ?
H7A C7 H7C 108.8(13) . . ?
H7B C7 H7C 106.5(13) . . ?
C5 C8 H8A 108.9(9) . . ?
C5 C8 H8B 110.2(9) . . ?
C5 C8 H8C 112.1(9) . . ?
H8A C8 H8B 107.3(13) . . ?
H8A C8 H8C 108.5(13) . . ?
H8B C8 H8C 109.7(13) . . ?
C5 C9 H9A 111.4(9) . . ?
C5 C9 H9B 111.1(9) . . ?
C5 C9 H9C 110.6(9) . . ?
H9A C9 H9B 107.0(13) . . ?
H9A C9 H9C 107.4(13) . . ?
H9B C9 H9C 109.1(13) . . ?
O1 C10 C11 112.71(10) . . ?
O2 C10 O1 123.65(11) . . ?
O2 C10 C11 123.64(11) . . ?
C12 C11 C10 116.63(11) . . ?
C12 C11 C13 123.36(12) . . ?
C13 C11 C10 120.01(11) . . ?
C11 C12 H12A 116.0(11) . . ?
C11 C12 H12B 120.8(18) . . ?
H12A C12 H12B 123(2) . . ?
C11 C13 H13A 113.0(9) . . ?
C11 C13 H13B 112.7(16) . . ?
C11 C13 H13C 111.6(16) . . ?
H13A C13 H13B 116.4(18) . . ?
H13A C13 H13C 112.6(19) . . ?
H13B C13 H13C 88(2) . . ?

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
O1 C3 C4 C5 177.08(8) . . . . ?
O1 C10 C11 C12 175.20(11) . . . . ?
O1 C10 C11 C13 -5.14(15) . . . . ?
O2 C10 C11 C12 -4.69(18) . . . . ?
O2 C10 C11 C13 174.97(12) . . . . ?
N1 C1 C2 C3 49.46(12) . . . . ?
C1 N1 C5 C4 43.51(13) . . . . ?
C1 N1 C5 C8 -80.70(12) . . . . ?
C1 N1 C5 C9 162.31(10) . . . . ?
C1 C2 C3 O1 -175.77(8) . . . . ?
C1 C2 C3 C4 -58.12(12) . . . . ?
C2 C3 C4 C5 57.78(12) . . . . ?
C3 O1 C10 O2 -2.20(16) . . . . ?
C3 O1 C10 C11 177.91(9) . . . . ?
C3 C4 C5 N1 -48.99(13) . . . . ?
C3 C4 C5 C8 75.37(12) . . . . ?
C3 C4 C5 C9 -166.30(10) . . . . ?
C5 N1 C1 C2 -43.80(13) . . . . ?
C5 N1 C1 C6 79.98(12) . . . . ?
C5 N1 C1 C7 -162.45(10) . . . . ?
C6 C1 C2 C3 -75.03(12) . . . . ?
C7 C1 C2 C3 166.29(10) . . . . ?
C10 O1 C3 C2 -85.93(11) . . . . ?
C10 O1 C3 C4 153.75(9) . . . . ?

_olex2_date_sample_data_collection 2022-09-01
_olex2_date_sample_submission    2022-08-31
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in paratone oil'
_olex2_submission_original_sample_id cx2826a
_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 1.623
_oxdiff_exptl_absorpt_empirical_full_min 0.464
####################################################################### 
# 
# 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_cx2826
_database_code_depnum_ccdc_archive 'CCDC 2346358'
loop_
_audit_author_name
_audit_author_address
'Stern C.L.'
;Northwestern University
United States of America
;
_audit_update_record             
;
2024-04-07 deposited with the CCDC.	2024-04-25 downloaded from the CCDC.
;
_audit_creation_date             2022-09-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
''
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H44 N2 O4 S3'
_chemical_formula_sum            'C26 H44 N2 O4 S3'
_chemical_formula_weight         544.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         C26H44N2O4S2
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.49888(12)
_cell_length_b                   12.16712(12)
_cell_length_c                   19.36765(17)
_cell_angle_alpha                90
_cell_angle_beta                 91.5744(8)
_cell_angle_gamma                90
_cell_volume                     2944.23(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    38924
_cell_measurement_temperature    99.99(13)
_cell_measurement_theta_max      78.1310
_cell_measurement_theta_min      4.1150
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.559
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70134
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.65a (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    1.229
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1176
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 0 1 0.0575
1 0 -1 0.0625
0 1 0 0.1133
0 -1 0 0.1203
-1 0 -1 0.0169
1 0 1 0.0139

_exptl_crystal_recrystallization_method 
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.031
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.0009 0.0017 0.9986 -0.1286 -0.0063 0.0665
1.0009 -0.0017 -0.9986 0.1286 0.0063 -0.0665
0.0006 1.0000 0.0011 -0.0585 0.0017 -0.1123
-0.0006 -1.0000 -0.0011 0.0585 -0.0017 0.1123
-0.9964 0.0049 -0.9958 -0.0501 -0.1373 0.0234
0.9964 -0.0049 0.9958 0.0501 0.1373 -0.0234

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0167
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            58106
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.345
_diffrn_reflns_theta_min         4.158
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(13)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.974
_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  26.00   0.50    0.05    --  -47.67  37.00  30.00  130
  2  ω     -7.00  26.00   0.50    0.05    --  -47.67  19.00  30.00   66
  3  ω    -39.00  26.00   0.50    0.05    --  -47.67  36.00-103.00  130
  4  ω     35.00 121.00   0.50    0.05    --   47.67  36.00-103.00  172
  5  ω     37.00 111.00   0.50    0.05    --   47.67  37.00 -30.00  148
  6  ω     75.00 100.00   0.50    0.05    --   47.67  77.00  30.00   50
  7  ω     40.00  73.00   0.50    0.05    --   47.67  77.00  30.00   66
  8  ω     33.00  59.00   0.50    0.05    --   47.67  57.00  30.00   52
  9  ω     98.00 155.00   0.50    0.05    --  110.25  36.00-103.00  114
 10  ω    111.00 178.00   0.50    0.05    --  110.25  30.00-120.00  134
 11  ω     41.00  92.00   0.50    0.05    --  110.25 -77.00 -60.00  102
 12  ω     39.00  67.00   0.50    0.05    --  110.25 -61.00 -90.00   56
 13  ω     45.00  97.00   0.50    0.05    --  110.25 -77.00   0.00  104
 14  ω     38.00  67.00   0.50    0.05    --  110.25 -61.00-180.00   58
 15  ω     41.00  72.00   0.50    0.05    --  110.25 -61.00   0.00   62
 16  ω    -25.00  43.00   0.50    0.05    --   47.67 -36.00 100.00  136
 17  ω     39.00  72.00   0.50    0.05    --  110.25 -61.00 120.00   66
 18  ω     39.00 107.00   0.50    0.05    --  110.25 -77.00 120.00  136
 19  ω     60.00 101.00   0.50    0.05    --  110.25 -94.00  90.00   82
 20  ω     45.00  85.00   0.50    0.05    --  110.25 -94.00   0.00   80
 21  ω     61.00 106.00   0.50    0.05    --  110.25 -94.00 150.00   90
 22  ω    -67.00 -34.00   0.50    0.05    -- -104.00  61.00-150.00   66
 23  ω   -103.00 -62.00   0.50    0.05    -- -104.00  77.00 -90.00   82
 24  ω    -58.00 -31.00   0.50    0.05    -- -104.00  77.00 -90.00   54
 25  ω    -69.00 -38.00   0.50    0.05    -- -104.00  61.00 -90.00   62
 26  ω    -68.00 -34.00   0.50    0.05    -- -104.00  61.00   0.00   68
 27  ω    -64.00 -38.00   0.50    0.05    -- -104.00  61.00  60.00   52
 28  ω    -59.00 -31.00   0.50    0.05    -- -104.00  61.00  90.00   56
 29  ω   -106.00 -80.00   0.50    0.05    -- -104.00 -83.00  62.81   52
 30  ω   -107.00 -80.00   0.50    0.05    -- -104.00 -81.00 -18.13   54
 31  ω   -174.00-148.00   0.50    0.05    -- -104.00 -81.00 -18.13   52
 32  ω   -106.00 -80.00   0.50    0.05    -- -104.00 -81.00  -2.49   52
 33  ω   -106.00 -80.00   0.50    0.05    -- -104.00 -80.00  16.97   52
 34  ω   -105.00 -80.00   0.50    0.05    -- -104.00 -79.00  12.88   50
 35  ω   -106.00 -80.00   0.50    0.05    -- -104.00 -79.00  21.29   52
 36  ω   -109.00 -82.00   0.50    0.05    -- -104.00 -77.00   0.00   54
 37  ω   -107.00 -81.00   0.50    0.05    -- -104.00 -77.00  30.00   52
 38  ω   -106.00 -81.00   0.50    0.05    -- -104.00 -76.00 -32.13   50
 39  ω   -173.00-111.00   0.50    0.05    -- -104.00 -76.00 -32.13  124
 40  ω   -173.00-128.00   0.50    0.05    -- -104.00 -77.00  77.30   90
 41  ω   -121.00 -81.00   0.50    0.05    -- -104.00 -77.00  77.30   80
 42  ω   -108.00 -82.00   0.50    0.05    -- -104.00 -75.00  56.03   52
 43  ω   -108.00 -82.00   0.50    0.05    -- -104.00 -74.00  33.40   52
 44  ω   -112.00 -84.00   0.50    0.05    -- -104.00 -72.00 -18.09   56
 45  ω   -110.00 -83.00   0.50    0.05    -- -104.00 -75.00   0.85   54
 46  ω   -111.00 -84.00   0.50    0.05    -- -104.00 -71.00 -12.77   54
 47  ω   -109.00 -83.00   0.50    0.05    -- -104.00 -72.00  15.97   52
 48  ω   -103.00 -26.00   0.50    0.05    --  -47.67 -77.00  30.00  154
 49  ω   -110.00 -84.00   0.50    0.05    -- -104.00 -70.00  30.60   52
 50  ω   -171.00 -84.00   0.50    0.05    -- -104.00 -69.00  22.04  174
 51  ω   -168.00-142.00   0.50    0.05    -- -104.00 -75.00  56.03   52
 52  ω   -159.00-134.00   0.50    0.05    -- -104.00 -67.00  57.03   50
 53  ω   -130.00 -85.00   0.50    0.05    -- -104.00 -67.00  57.03   90
 54  ω   -116.00 -84.00   0.50    0.05    -- -104.00 -69.00  63.95   64
 55  ω   -116.00 -89.00   0.50    0.05    -- -104.00 -69.00  42.90   54
 56  ω   -115.00 -86.00   0.50    0.05    -- -104.00 -64.00  28.23   58
 57  ω   -112.00 -86.00   0.50    0.05    -- -104.00 -65.00 -32.87   52
 58  ω   -113.00 -86.00   0.50    0.05    -- -104.00 -64.00 -11.55   54
 59  ω   -174.00 -86.00   0.50    0.05    -- -104.00 -66.00  11.92  176
 60  ω   -173.00-148.00   0.50    0.05    -- -104.00 -72.00 -18.09   50
 61  ω   -119.00 -89.00   0.50    0.05    -- -104.00 -58.00  41.40   60
 62  ω   -120.00 -89.00   0.50    0.05    -- -104.00 -57.00  37.13   62
 63  ω   -157.00 -90.00   0.50    0.05    -- -104.00 -48.00  28.06  134
 64  ω   -170.00 -87.00   0.50    0.05    -- -104.00 -61.00 -60.00  166
 65  ω   -122.00 -91.00   0.50    0.05    -- -104.00 -45.00 -60.00   62
 66  ω   -118.00 -91.00   0.50    0.05    -- -104.00 -53.00 -43.80   54
 67  ω   -174.00 -90.00   0.50    0.05    -- -104.00 -59.00 -12.60  168
 68  ω   -121.00 -35.00   0.50    0.05    --  -47.67 -36.00 100.00  172
 69  ω   -175.00 -91.00   0.50    0.05    -- -104.00 -36.00 100.00  168
;
_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      0.0892200000
_diffrn_orient_matrix_UB_12      -0.0585043000
_diffrn_orient_matrix_UB_13      -0.0392777000
_diffrn_orient_matrix_UB_21      0.0719827000
_diffrn_orient_matrix_UB_22      0.0015721000
_diffrn_orient_matrix_UB_23      0.0658531000
_diffrn_orient_matrix_UB_31      -0.0453135000
_diffrn_orient_matrix_UB_32      -0.1122930000
_diffrn_orient_matrix_UB_33      0.0213277000
_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                5736
_reflns_number_total             6160
_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 1.171.42.65a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.65a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.65a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         6160
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.078
_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)+(0.0424P)²+1.2988P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0818
_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 Ternary CH refined with riding coordinates:
 C3(H3), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C15(H15A,H15B), C17(H17A,H17B)
2.c X=CH2 refined with riding coordinates:
 C12(H12A,H12B), C25(H25A,H25B)
2.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C13(H13A,
 H13B,H13C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C),
 C22(H22A,H22B,H22C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.58526(2) 0.81454(2) 0.41999(2) 0.01718(8) Uani 1 1 d . . . . .
S2 S 0.59086(2) 0.70383(2) 0.33683(2) 0.01694(8) Uani 1 1 d . . . . .
S3 S 0.64851(2) 0.55480(2) 0.37842(2) 0.01561(8) Uani 1 1 d . . . . .
O1 O 0.16850(7) 0.89247(8) 0.54203(5) 0.0224(2) Uani 1 1 d . . . . .
O2 O 0.06965(8) 0.73813(9) 0.53926(6) 0.0319(2) Uani 1 1 d . . . . .
O3 O 1.10024(7) 0.45616(8) 0.32568(5) 0.02070(19) Uani 1 1 d . . . . .
O4 O 1.18115(9) 0.61805(9) 0.30843(8) 0.0443(3) Uani 1 1 d . . . . .
N1 N 0.46235(8) 0.82632(8) 0.45057(5) 0.0156(2) Uani 1 1 d . . . . .
N2 N 0.77705(8) 0.53472(8) 0.36242(5) 0.0154(2) Uani 1 1 d . . . . .
C1 C 0.42064(10) 0.73491(10) 0.49529(6) 0.0166(2) Uani 1 1 d . . . . .
C2 C 0.33020(10) 0.78113(11) 0.53952(6) 0.0188(2) Uani 1 1 d . . . . .
H2A H 0.295583 0.719757 0.563955 0.023 Uiso 1 1 calc R U . . .
H2B H 0.361498 0.831460 0.574794 0.023 Uiso 1 1 calc R U . . .
C3 C 0.24631(10) 0.84236(10) 0.49688(6) 0.0186(2) Uani 1 1 d . . . . .
H3 H 0.209947 0.791893 0.462910 0.022 Uiso 1 1 calc R U . . .
C4 C 0.29798(10) 0.93704(10) 0.46026(7) 0.0188(2) Uani 1 1 d . . . . .
H4A H 0.329699 0.987855 0.495099 0.023 Uiso 1 1 calc R U . . .
H4B H 0.242243 0.977909 0.433558 0.023 Uiso 1 1 calc R U . . .
C5 C 0.38551(10) 0.90036(10) 0.41110(6) 0.0164(2) Uani 1 1 d . . . . .
C6 C 0.38000(10) 0.63454(10) 0.45414(6) 0.0189(2) Uani 1 1 d . . . . .
H6A H 0.315371 0.654626 0.427248 0.028 Uiso 1 1 calc R U . . .
H6B H 0.363272 0.574946 0.486124 0.028 Uiso 1 1 calc R U . . .
H6C H 0.435450 0.610063 0.422806 0.028 Uiso 1 1 calc R U . . .
C7 C 0.51077(11) 0.69650(11) 0.54483(7) 0.0215(3) Uani 1 1 d . . . . .
H7A H 0.563889 0.655285 0.519012 0.032 Uiso 1 1 calc R U . . .
H7B H 0.481020 0.649104 0.580429 0.032 Uiso 1 1 calc R U . . .
H7C H 0.545042 0.760543 0.566711 0.032 Uiso 1 1 calc R U . . .
C8 C 0.33636(11) 0.84633(11) 0.34601(6) 0.0206(3) Uani 1 1 d . . . . .
H8A H 0.393654 0.822292 0.315940 0.031 Uiso 1 1 calc R U . . .
H8B H 0.290585 0.899540 0.321294 0.031 Uiso 1 1 calc R U . . .
H8C H 0.293456 0.782682 0.359223 0.031 Uiso 1 1 calc R U . . .
C9 C 0.44349(10) 1.00542(10) 0.38972(7) 0.0207(3) Uani 1 1 d . . . . .
H9A H 0.482134 1.036457 0.429884 0.031 Uiso 1 1 calc R U . . .
H9B H 0.391076 1.058980 0.371907 0.031 Uiso 1 1 calc R U . . .
H9C H 0.494353 0.988034 0.353681 0.031 Uiso 1 1 calc R U . . .
C10 C 0.08315(10) 0.83193(11) 0.55794(7) 0.0216(3) Uani 1 1 d . . . . .
C11 C 0.00649(11) 0.89513(12) 0.60076(7) 0.0242(3) Uani 1 1 d . . . . .
C12 C 0.02355(13) 1.00760(13) 0.61339(9) 0.0376(4) Uani 1 1 d . . . . .
H12A H -0.026485 1.048291 0.639164 0.045 Uiso 1 1 calc R U . . .
H12B H 0.085108 1.042943 0.596151 0.045 Uiso 1 1 calc R U . . .
C13 C -0.08210(16) 0.83598(15) 0.62416(11) 0.0467(5) Uani 1 1 d . . . . .
H13A H -0.130774 0.819424 0.585006 0.070 Uiso 1 1 calc R U . . .
H13B H -0.119756 0.880088 0.658172 0.070 Uiso 1 1 calc R U . . .
H13C H -0.057529 0.767197 0.645621 0.070 Uiso 1 1 calc R U . . .
C14 C 0.85996(10) 0.59682(10) 0.40501(6) 0.0170(2) Uani 1 1 d . . . . .
C15 C 0.96812(10) 0.53680(10) 0.40104(6) 0.0182(2) Uani 1 1 d . . . . .
H15A H 1.024824 0.582675 0.423118 0.022 Uiso 1 1 calc R U . . .
H15B H 0.964498 0.466826 0.426958 0.022 Uiso 1 1 calc R U . . .
C16 C 0.99697(10) 0.51297(10) 0.32718(7) 0.0184(2) Uani 1 1 d . . . . .
H16 H 0.999676 0.582740 0.299995 0.022 Uiso 1 1 calc R U . . .
C17 C 0.91391(10) 0.43618(10) 0.29601(6) 0.0181(2) Uani 1 1 d . . . . .
H17A H 0.910928 0.368469 0.324240 0.022 Uiso 1 1 calc R U . . .
H17B H 0.935107 0.415092 0.248947 0.022 Uiso 1 1 calc R U . . .
C18 C 0.80214(10) 0.48958(10) 0.29215(6) 0.0167(2) Uani 1 1 d . . . . .
C19 C 0.82778(11) 0.59586(12) 0.48072(7) 0.0227(3) Uani 1 1 d . . . . .
H19A H 0.763051 0.640213 0.485908 0.034 Uiso 1 1 calc R U . . .
H19B H 0.886007 0.626625 0.509608 0.034 Uiso 1 1 calc R U . . .
H19C H 0.813692 0.520124 0.495101 0.034 Uiso 1 1 calc R U . . .
C20 C 0.87278(10) 0.71723(11) 0.38240(7) 0.0219(3) Uani 1 1 d . . . . .
H20A H 0.897643 0.719592 0.334873 0.033 Uiso 1 1 calc R U . . .
H20B H 0.925179 0.753872 0.413132 0.033 Uiso 1 1 calc R U . . .
H20C H 0.803695 0.754930 0.384798 0.033 Uiso 1 1 calc R U . . .
C21 C 0.79549(11) 0.57687(12) 0.23470(7) 0.0224(3) Uani 1 1 d . . . . .
H21A H 0.725483 0.613097 0.235239 0.034 Uiso 1 1 calc R U . . .
H21B H 0.804681 0.541510 0.189795 0.034 Uiso 1 1 calc R U . . .
H21C H 0.852056 0.631613 0.242495 0.034 Uiso 1 1 calc R U . . .
C22 C 0.72263(10) 0.39763(11) 0.27327(7) 0.0221(3) Uani 1 1 d . . . . .
H22A H 0.718289 0.346091 0.311974 0.033 Uiso 1 1 calc R U . . .
H22B H 0.746960 0.358544 0.232331 0.033 Uiso 1 1 calc R U . . .
H22C H 0.651833 0.429502 0.263427 0.033 Uiso 1 1 calc R U . . .
C23 C 1.18618(10) 0.51967(12) 0.31429(7) 0.0231(3) Uani 1 1 d . . . . .
C24 C 1.28674(10) 0.45372(12) 0.30973(7) 0.0230(3) Uani 1 1 d . . . . .
C25 C 1.37498(12) 0.50801(15) 0.29256(8) 0.0319(3) Uani 1 1 d . . . . .
H25A H 1.440789 0.469743 0.288684 0.038 Uiso 1 1 calc R U . . .
H25B H 1.371932 0.584909 0.284230 0.038 Uiso 1 1 calc R U . . .
C26 C 1.28467(11) 0.33316(13) 0.32366(7) 0.0276(3) Uani 1 1 d . . . . .
H26A H 1.264677 0.320380 0.371567 0.041 Uiso 1 1 calc R U . . .
H26B H 1.355738 0.302016 0.316228 0.041 Uiso 1 1 calc R U . . .
H26C H 1.232221 0.297888 0.292318 0.041 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
S1 S2 2.1024(4) . ?
S1 N1 1.6677(10) . ?
S2 S3 2.1034(4) . ?
S3 N2 1.6625(10) . ?
O1 C3 1.4592(15) . ?
O1 C10 1.3393(16) . ?
O2 C10 1.2077(17) . ?
O3 C16 1.4652(14) . ?
O3 C23 1.3464(16) . ?
O4 C23 1.2038(19) . ?
N1 C1 1.5112(15) . ?
N1 C5 1.5092(15) . ?
N2 C14 1.5094(15) . ?
N2 C18 1.5085(15) . ?
C1 C2 1.5431(17) . ?
C1 C6 1.5369(17) . ?
C1 C7 1.5325(17) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.5128(18) . ?
C3 H3 1.0000 . ?
C3 C4 1.5075(17) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.5361(17) . ?
C5 C8 1.5351(17) . ?
C5 C9 1.5321(17) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.4968(19) . ?
C11 C12 1.405(2) . ?
C11 C13 1.406(2) . ?
C12 H12A 0.9500 . ?
C12 H12B 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.5402(16) . ?
C14 C19 1.5312(17) . ?
C14 C20 1.5388(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.5129(17) . ?
C16 H16 1.0000 . ?
C16 C17 1.5103(17) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.5406(16) . ?
C18 C21 1.5388(17) . ?
C18 C22 1.5340(17) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.4959(19) . ?
C24 C25 1.335(2) . ?
C24 C26 1.492(2) . ?
C25 H25A 0.9500 . ?
C25 H25B 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
N1 S1 S2 112.18(4) . . ?
S1 S2 S3 106.098(17) . . ?
N2 S3 S2 112.21(4) . . ?
C10 O1 C3 117.15(10) . . ?
C23 O3 C16 116.09(10) . . ?
C1 N1 S1 118.42(8) . . ?
C5 N1 S1 116.81(8) . . ?
C5 N1 C1 120.32(9) . . ?
C14 N2 S3 118.49(8) . . ?
C18 N2 S3 116.59(8) . . ?
C18 N2 C14 121.24(10) . . ?
N1 C1 C2 108.63(10) . . ?
N1 C1 C6 113.69(10) . . ?
N1 C1 C7 108.91(10) . . ?
C6 C1 C2 109.92(10) . . ?
C7 C1 C2 107.50(10) . . ?
C7 C1 C6 108.01(10) . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C3 C2 C1 112.57(10) . . ?
C3 C2 H2A 109.1 . . ?
C3 C2 H2B 109.1 . . ?
O1 C3 C2 110.00(10) . . ?
O1 C3 H3 110.6 . . ?
O1 C3 C4 105.30(10) . . ?
C2 C3 H3 110.6 . . ?
C4 C3 C2 109.50(10) . . ?
C4 C3 H3 110.6 . . ?
C3 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C3 C4 C5 113.03(10) . . ?
H4A C4 H4B 107.8 . . ?
C5 C4 H4A 109.0 . . ?
C5 C4 H4B 109.0 . . ?
N1 C5 C4 108.29(10) . . ?
N1 C5 C8 113.27(10) . . ?
N1 C5 C9 109.62(10) . . ?
C8 C5 C4 110.96(10) . . ?
C9 C5 C4 105.98(10) . . ?
C9 C5 C8 108.47(10) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 C11 111.77(11) . . ?
O2 C10 O1 123.80(12) . . ?
O2 C10 C11 124.42(12) . . ?
C12 C11 C10 120.02(13) . . ?
C12 C11 C13 124.01(14) . . ?
C13 C11 C10 115.94(13) . . ?
C11 C12 H12A 120.0 . . ?
C11 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C14 C15 109.01(10) . . ?
N2 C14 C19 108.97(10) . . ?
N2 C14 C20 113.35(10) . . ?
C19 C14 C15 107.35(10) . . ?
C19 C14 C20 108.17(11) . . ?
C20 C14 C15 109.81(10) . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C16 C15 C14 111.74(10) . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
O3 C16 C15 110.01(10) . . ?
O3 C16 H16 110.3 . . ?
O3 C16 C17 107.25(10) . . ?
C15 C16 H16 110.3 . . ?
C17 C16 C15 108.51(10) . . ?
C17 C16 H16 110.3 . . ?
C16 C17 H17A 109.3 . . ?
C16 C17 H17B 109.3 . . ?
C16 C17 C18 111.77(10) . . ?
H17A C17 H17B 107.9 . . ?
C18 C17 H17A 109.3 . . ?
C18 C17 H17B 109.3 . . ?
N2 C18 C17 108.69(9) . . ?
N2 C18 C21 113.11(10) . . ?
N2 C18 C22 109.34(10) . . ?
C21 C18 C17 110.92(10) . . ?
C22 C18 C17 106.54(10) . . ?
C22 C18 C21 108.01(10) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O3 C23 C24 112.16(12) . . ?
O4 C23 O3 123.11(13) . . ?
O4 C23 C24 124.72(13) . . ?
C25 C24 C23 116.76(14) . . ?
C25 C24 C26 123.37(14) . . ?
C26 C24 C23 119.87(12) . . ?
C24 C25 H25A 120.0 . . ?
C24 C25 H25B 120.0 . . ?
H25A C25 H25B 120.0 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S1 N1 C1 C2 157.94(8) . . . . ?
S1 N1 C1 C6 -79.33(12) . . . . ?
S1 N1 C1 C7 41.14(12) . . . . ?
S1 N1 C5 C4 -157.37(8) . . . . ?
S1 N1 C5 C8 79.12(12) . . . . ?
S1 N1 C5 C9 -42.18(12) . . . . ?
S2 S1 N1 C1 76.30(9) . . . . ?
S2 S1 N1 C5 -80.14(9) . . . . ?
S2 S3 N2 C14 77.24(9) . . . . ?
S2 S3 N2 C18 -81.44(9) . . . . ?
S3 N2 C14 C15 159.34(8) . . . . ?
S3 N2 C14 C19 42.47(13) . . . . ?
S3 N2 C14 C20 -78.03(12) . . . . ?
S3 N2 C18 C17 -158.67(8) . . . . ?
S3 N2 C18 C21 77.67(12) . . . . ?
S3 N2 C18 C22 -42.74(12) . . . . ?
O1 C3 C4 C5 178.51(10) . . . . ?
O1 C10 C11 C12 6.40(19) . . . . ?
O1 C10 C11 C13 -175.68(14) . . . . ?
O2 C10 C11 C12 -172.90(15) . . . . ?
O2 C10 C11 C13 5.0(2) . . . . ?
O3 C16 C17 C18 -177.64(9) . . . . ?
O3 C23 C24 C25 174.36(12) . . . . ?
O3 C23 C24 C26 -5.24(17) . . . . ?
O4 C23 C24 C25 -5.5(2) . . . . ?
O4 C23 C24 C26 174.92(15) . . . . ?
N1 C1 C2 C3 50.80(13) . . . . ?
N2 C14 C15 C16 50.77(13) . . . . ?
C1 N1 C5 C4 46.66(14) . . . . ?
C1 N1 C5 C8 -76.85(13) . . . . ?
C1 N1 C5 C9 161.85(10) . . . . ?
C1 C2 C3 O1 -174.85(10) . . . . ?
C1 C2 C3 C4 -59.60(13) . . . . ?
C2 C3 C4 C5 60.28(14) . . . . ?
C3 O1 C10 O2 2.88(19) . . . . ?
C3 O1 C10 C11 -176.43(10) . . . . ?
C3 C4 C5 N1 -51.64(13) . . . . ?
C3 C4 C5 C8 73.26(13) . . . . ?
C3 C4 C5 C9 -169.19(10) . . . . ?
C5 N1 C1 C2 -46.47(13) . . . . ?
C5 N1 C1 C6 76.25(13) . . . . ?
C5 N1 C1 C7 -163.27(10) . . . . ?
C6 C1 C2 C3 -74.17(13) . . . . ?
C7 C1 C2 C3 168.50(10) . . . . ?
C10 O1 C3 C2 -89.46(13) . . . . ?
C10 O1 C3 C4 152.66(11) . . . . ?
C14 N2 C18 C17 43.28(14) . . . . ?
C14 N2 C18 C21 -80.39(13) . . . . ?
C14 N2 C18 C22 159.21(10) . . . . ?
C14 C15 C16 O3 179.89(9) . . . . ?
C14 C15 C16 C17 -63.07(13) . . . . ?
C15 C16 C17 C18 63.56(13) . . . . ?
C16 O3 C23 O4 3.05(19) . . . . ?
C16 O3 C23 C24 -176.79(10) . . . . ?
C16 C17 C18 N2 -51.54(13) . . . . ?
C16 C17 C18 C21 73.42(13) . . . . ?
C16 C17 C18 C22 -169.27(10) . . . . ?
C18 N2 C14 C15 -43.01(14) . . . . ?
C18 N2 C14 C19 -159.88(10) . . . . ?
C18 N2 C14 C20 79.61(13) . . . . ?
C19 C14 C15 C16 168.66(10) . . . . ?
C20 C14 C15 C16 -73.96(13) . . . . ?
C23 O3 C16 C15 -97.25(12) . . . . ?
C23 O3 C16 C17 144.93(11) . . . . ?

_olex2_date_sample_data_collection 2022-08-31
_olex2_date_sample_submission    2022-08-31
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder in paratone oil'
_olex2_submission_original_sample_id cx2826
_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 1.417
_oxdiff_exptl_absorpt_empirical_full_min 0.731
