# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_20230703-yhr-rrrp_r_auto
_database_code_depnum_ccdc_archive 'CCDC 2328948'
loop_
_audit_author_name
_audit_author_address
'Chun-Jiang Wang'
;Wuhan University
China
;
_audit_update_record             
;
2024-01-28 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_audit_creation_date             2023-07-03
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C24 H31 N O5 S)'
_chemical_formula_sum            'C48 H62 N2 O10 S2'
_chemical_formula_weight         891.11
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         CNOHS
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   18.8686(2)
_cell_length_b                   5.43670(10)
_cell_length_c                   22.9849(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.9320(10)
_cell_angle_gamma                90
_cell_volume                     2349.13(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    29464
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.1410
_cell_measurement_theta_min      1.9110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.505
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.69963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.260
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            37596
_diffrn_reflns_point_group_measured_fraction_full 0.926
_diffrn_reflns_point_group_measured_fraction_max 0.873
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.776
_diffrn_reflns_theta_min         1.929
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00  52.00   0.50    0.05    --    8.00  41.00  71.52   50
  2  ω     31.00  56.00   0.50    0.05    --   12.00  41.00  27.93   50
  3  ω     35.00  60.00   0.50    0.05    --   16.00  41.00  64.10   50
  4  ω     35.00  60.00   0.50    0.05    --   16.00  41.00  76.37   50
  5  ω     39.00  64.00   0.50    0.05    --   20.00  41.00  84.56   50
  6  ω     39.00  64.00   0.50    0.05    --   20.00  41.00  81.80   50
  7  ω     35.00  60.00   0.50    0.05    --   16.00  41.00 113.78   50
  8  ω     39.00  64.00   0.50    0.05    --   20.00  41.00 123.75   50
  9  ω     43.00  68.00   0.50    0.05    --   24.00  41.00 141.07   50
 10  ω     31.00  56.00   0.50    0.05    --   12.00  40.00 151.38   50
 11  ω     55.00  80.00   0.50    0.05    --   36.00  41.00 120.72   50
 12  ω     31.00  56.00   0.50    0.05    --   12.00  40.00 103.92   50
 13  ω     47.00  72.00   0.50    0.05    --   28.00  40.00  46.31   50
 14  ω     43.00  68.00   0.50    0.05    --   24.00  37.00 120.73   50
 15  ω     43.00  68.00   0.50    0.05    --   24.00  41.00  31.32   50
 16  ω     55.00  80.00   0.50    0.05    --   36.00  41.00  -5.19   50
 17  ω     55.00  80.00   0.50    0.05    --   36.00  40.00   4.38   50
 18  ω     69.00  94.00   0.50    0.05    --   62.88  14.00 -70.00   50
 19  ω     91.00 116.00   0.50    0.05    --   76.80  14.00 -70.00   50
 20  ω     62.00  88.00   0.50    0.05    --   72.82  14.00 -70.00   52
 21  ω     34.00  60.00   0.50    0.05    --   72.82-125.00   0.00   52
 22  ω     32.00  58.00   0.50    0.05    --   72.82-125.00 -30.00   52
 23  ω     36.00  96.00   0.50    0.05    --   76.80-125.00 -60.00  120
 24  ω     39.00  89.00   0.50    0.05    --   72.82-125.00-120.00  100
 25  ω     22.00  74.00   0.50    0.05    --   62.88-125.00-180.00  104
 26  ω      7.00  32.00   0.50    0.05    --   16.00-120.00-116.14   50
 27  ω    -97.00 -72.00   0.50    0.05    --  -52.00 -41.00 -73.24   50
 28  ω   -105.00 -80.00   0.50    0.05    --  -60.00 -41.00 -78.38   50
 29  ω   -109.00 -84.00   0.50    0.05    --  -64.00 -41.00 -70.24   50
 30  ω   -109.00 -83.00   0.50    0.05    --  -64.00 -41.00 -52.57   52
 31  ω    -93.00 -67.00   0.50    0.05    --  -48.00 -40.00  32.72   52
 32  ω   -105.00 -80.00   0.50    0.05    --  -60.00 -41.00  61.54   50
 33  ω   -109.00 -84.00   0.50    0.05    --  -64.00 -41.00  58.82   50
 34  ω   -113.00 -87.00   0.50    0.05    --  -68.00 -41.00  52.49   52
 35  ω   -113.00 -88.00   0.50    0.05    --  -68.00 -39.00 -34.91   50
 36  ω   -113.00 -88.00   0.50    0.05    --  -68.00 -38.00 -16.75   50
 37  ω   -117.00 -91.00   0.50    0.05    --  -72.00 -38.00 -18.26   52
 38  ω   -101.00 -76.00   0.50    0.05    --  -56.00 -37.00 -40.37   50
 39  ω    -97.00 -72.00   0.50    0.05    --  -52.00 -36.00 -19.68   50
 40  ω   -112.00 -87.00   0.50    0.05    --  -68.00 -33.00  66.68   50
 41  ω   -120.00 -94.00   0.50    0.05    --  -76.60 -33.00  68.90   52
 42  ω   -100.00 -74.00   0.50    0.05    --  -56.00 -36.00   9.95   52
 43  ω   -100.00 -74.00   0.50    0.05    --  -56.00 -31.00  47.18   52
 44  ω    -99.00 -74.00   0.50    0.05    --  -56.00 -32.00  54.69   50
 45  ω   -123.00 -94.00   0.50    0.05    --  -76.60 -31.00  60.98   58
 46  ω   -106.00 -81.00   0.50    0.05    --  -60.00 -35.00  -2.60   50
 47  ω   -119.00 -88.00   0.50    0.05    --  -76.60 -22.00   9.64   62
 48  ω   -122.00 -97.00   0.50    0.05    --  -76.60 -30.00 -78.55   50
 49  ω   -120.00 -94.00   0.50    0.05    --  -76.60 -32.00 -87.05   52
 50  ω   -121.00 -76.00   0.50    0.05    --  -81.50 -15.00-120.00   90
 51  ω    -90.00 -62.00   0.50    0.05    --  -63.33 -15.00-180.00   56
 52  ω   -125.00 -75.00   0.50    0.05    --  -81.50 -15.00-180.00  100
 53  ω   -113.00 -88.00   0.50    0.05    --  -81.50 -15.00 -30.00   50
 54  ω   -125.00 -80.00   0.50    0.05    --  -81.50 -14.00 118.00   90
 55  ω    -98.00 -64.00   0.50    0.05    --  -76.34 -14.00 118.00   68
 56  ω   -103.00 -78.00   0.50    0.05    --  -63.33 -14.00 118.00   50
 57  ω    -89.00 -63.00   0.50    0.05    --  -71.69 -14.00 118.00   52
 58  ω    -53.00 -27.00   0.50    0.05    --  -63.33 125.00-120.00   52
 59  ω    -95.00 -38.00   0.50    0.05    --  -76.34 125.00 -90.00  114
 60  ω   -101.00 -53.00   0.50    0.05    --  -81.50 125.00-120.00   96
 61  ω    -78.00 -44.00   0.50    0.05    --  -81.50 125.00-180.00   68
 62  ω    -95.00 -45.00   0.50    0.05    --  -81.50 125.00 -60.00  100
 63  ω    -93.00 -58.00   0.50    0.05    --  -76.34 125.00 -30.00   70
 64  ω   -101.00 -56.00   0.50    0.05    --  -81.50 125.00   0.00   90
 65  ω    -65.00 -39.00   0.50    0.05    --  -76.34 125.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0787399000
_diffrn_orient_matrix_UB_12      0.0476639000
_diffrn_orient_matrix_UB_13      0.0202896000
_diffrn_orient_matrix_UB_21      0.0172096000
_diffrn_orient_matrix_UB_22      0.0209062000
_diffrn_orient_matrix_UB_23      -0.0641377000
_diffrn_orient_matrix_UB_31      -0.0147245000
_diffrn_orient_matrix_UB_32      0.2785590000
_diffrn_orient_matrix_UB_33      0.0013550000
_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         0.624
_reflns_Friedel_fraction_full    0.833
_reflns_Friedel_fraction_max     0.753
_reflns_number_gt                8325
_reflns_number_total             8532
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.461
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 3141 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(13)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8532
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.036
_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)+(0.0655P)²+0.7750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.0991
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00L(H00L), C00Y(H00Y), C013(H013), C019(H019)
2.b Secondary CH2 refined with riding coordinates:
 C01C(H01A,H01C), C01E(H01G,H01H), C01J(H01X,H01Y), C01Q(H3,HF)
2.c Aromatic/amide H refined with riding coordinates:
 N00C(H00C), N00D(H00D), C00K(H00K), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C010(H010), C011(H011), C014(H014), C015(H015), C016(H016), C017(H017),
 C018(H018), C01A(H01R), C01B(H01B), C01F(H01S), C01I(H01W), C01P(H2)
2.d Idealised Me refined as rotating group:
 C01D(H01D,H01E,H01F), C01G(H01I,H01J,H01K), C01H(H01T,H01U,H01V), C01K(H01Z,H,
 HA), C01L(H01L,H01M,H01N), C01M(H01O,H01P,H01Q), C01N(H01,HB,HC), C01O(H1,HD,
 HE)
2.e Idealised tetrahedral OH refined as rotating group:
 O00B(H00B), O00E(H00E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.90380(3) 0.77388(12) 0.61071(2) 0.02229(14) Uani 1 1 d . . . . .
S002 S 0.38137(3) 0.23049(13) 0.88055(2) 0.02418(15) Uani 1 1 d . . . . .
O003 O 0.68611(9) 0.6054(4) 0.53161(7) 0.0223(4) Uani 1 1 d . . . . .
O004 O 0.18204(9) 0.3797(4) 0.95760(7) 0.0248(4) Uani 1 1 d . . . . .
O005 O 0.88985(10) 1.0256(4) 0.62388(8) 0.0272(4) Uani 1 1 d . . . . .
O006 O 0.96762(9) 0.6595(4) 0.63635(8) 0.0273(4) Uani 1 1 d . . . . .
O007 O 0.44043(9) 0.3493(4) 0.85689(8) 0.0297(5) Uani 1 1 d . . . . .
O008 O 0.36896(10) -0.0265(4) 0.87034(8) 0.0297(4) Uani 1 1 d . . . . .
O009 O 0.23547(11) 0.7052(4) 0.91823(10) 0.0392(5) Uani 1 1 d . . . . .
O00A O 0.75274(10) 0.2849(4) 0.56731(9) 0.0343(5) Uani 1 1 d . . . . .
O00B O 0.50470(10) 0.3333(5) 0.74768(8) 0.0376(5) Uani 1 1 d . . . . .
H00B H 0.485336 0.319510 0.779091 0.056 Uiso 1 1 calc R U . . .
N00C N 0.83954(10) 0.6093(5) 0.63245(9) 0.0245(5) Uani 1 1 d . . . . .
H00C H 0.848880 0.480238 0.654935 0.029 Uiso 1 1 calc R U . . .
N00D N 0.31114(11) 0.3794(5) 0.85409(9) 0.0287(5) Uani 1 1 d . . . . .
H00D H 0.314692 0.499540 0.828851 0.034 Uiso 1 1 calc R U . . .
O00E O -0.05006(12) 0.6770(5) 0.76447(10) 0.0471(6) Uani 1 1 d . . . . .
H00E H -0.034357 0.685265 0.731422 0.071 Uiso 1 1 calc R U . . .
C00F C 0.90143(11) 0.7448(6) 0.53412(10) 0.0221(5) Uani 1 1 d . . . . .
C00G C 0.73492(13) 0.4983(5) 0.56828(11) 0.0227(5) Uani 1 1 d . . . . .
C00H C 0.21999(13) 0.4891(6) 0.91911(11) 0.0264(6) Uani 1 1 d . . . . .
C00I C 0.40460(13) 0.5899(6) 0.71266(10) 0.0247(6) Uani 1 1 d . . . . .
C00J C 0.39075(12) 0.2743(6) 0.95697(10) 0.0226(5) Uani 1 1 d . . . . .
C00K C 0.86885(13) 0.9262(5) 0.49866(11) 0.0244(5) Uani 1 1 d . . . . .
H00K H 0.847028 1.063589 0.515401 0.029 Uiso 1 1 calc R U . . .
C00L C 0.76549(12) 0.6772(5) 0.61432(10) 0.0226(5) Uani 1 1 d . . . . .
H00L H 0.763374 0.848649 0.598530 0.027 Uiso 1 1 calc R U . . .
C00M C 0.36504(13) 0.0963(6) 0.99287(11) 0.0238(5) Uani 1 1 d . . . . .
H00M H 0.340118 -0.042828 0.976631 0.029 Uiso 1 1 calc R U . . .
C00N C 0.93202(13) 0.5395(5) 0.51025(11) 0.0248(5) Uani 1 1 d . . . . .
H00N H 0.953544 0.414780 0.534744 0.030 Uiso 1 1 calc R U . . .
C00O C -0.28663(14) 0.3573(6) 0.81062(11) 0.0287(6) Uani 1 1 d . . . . .
H00O H -0.335429 0.345061 0.817504 0.034 Uiso 1 1 calc R U . . .
C00P C 0.37634(13) 0.1249(5) 1.05307(11) 0.0249(5) Uani 1 1 d . . . . .
H00P H 0.358820 0.003836 1.077954 0.030 Uiso 1 1 calc R U . . .
C00Q C 0.41272(12) 0.3269(5) 1.07752(11) 0.0242(6) Uani 1 1 d . . . . .
C00R C 0.64463(14) 0.4556(6) 0.48641(11) 0.0269(6) Uani 1 1 d . . . . .
C00S C 0.90001(12) 0.7016(6) 0.41320(11) 0.0252(6) Uani 1 1 d . . . . .
C00T C 0.25728(14) 0.6492(6) 0.69805(12) 0.0318(7) Uani 1 1 d . . . . .
H00T H 0.207165 0.670272 0.692728 0.038 Uiso 1 1 calc R U . . .
C00U C 0.36187(14) 0.4107(6) 0.68499(11) 0.0281(6) Uani 1 1 d . . . . .
H00U H 0.383023 0.266051 0.671043 0.034 Uiso 1 1 calc R U . . .
C00V C 0.43616(13) 0.5070(6) 1.04021(11) 0.0253(5) Uani 1 1 d . . . . .
H00V H 0.459677 0.649128 1.056313 0.030 Uiso 1 1 calc R U . . .
C00W C 0.86856(14) 0.9045(6) 0.43843(11) 0.0263(6) Uani 1 1 d . . . . .
H00W H 0.846750 1.028908 0.413995 0.032 Uiso 1 1 calc R U . . .
C00X C 0.93047(13) 0.5206(6) 0.44991(11) 0.0266(6) Uani 1 1 d . . . . .
H00X H 0.950796 0.379926 0.433307 0.032 Uiso 1 1 calc R U . . .
C00Y C 0.48467(13) 0.5615(6) 0.72072(11) 0.0287(6) Uani 1 1 d . . . . .
H00Y H 0.504823 0.698361 0.746096 0.034 Uiso 1 1 calc R U . . .
C00Z C -0.14385(14) 0.3979(6) 0.78874(12) 0.0319(7) Uani 1 1 d . . . . .
C010 C 0.59771(14) 0.5382(7) 0.67056(11) 0.0316(7) Uani 1 1 d . . . . .
H010 H 0.615164 0.385963 0.686220 0.038 Uiso 1 1 calc R U . . .
C011 C 0.42558(12) 0.4814(6) 0.97987(11) 0.0251(6) Uani 1 1 d . . . . .
H011 H 0.441973 0.603893 0.954787 0.030 Uiso 1 1 calc R U . . .
C012 C 0.15027(14) 0.5262(6) 1.00344(11) 0.0279(6) Uani 1 1 d . . . . .
C013 C 0.24138(12) 0.3089(6) 0.87325(11) 0.0262(6) Uani 1 1 d . . . . .
H013 H 0.243820 0.138543 0.889725 0.031 Uiso 1 1 calc R U . . .
C014 C -0.17630(15) 0.5800(6) 0.81896(11) 0.0315(6) Uani 1 1 d . . . . .
H014 H -0.149620 0.720080 0.832414 0.038 Uiso 1 1 calc R U . . .
C015 C 0.64501(13) 0.7024(7) 0.65771(11) 0.0315(7) Uani 1 1 d . . . . .
H015 H 0.628821 0.854077 0.640869 0.038 Uiso 1 1 calc R U . . .
C016 C 0.37286(15) 0.7976(6) 0.73358(11) 0.0314(6) Uani 1 1 d . . . . .
H016 H 0.401464 0.921359 0.753019 0.038 Uiso 1 1 calc R U . . .
C017 C 0.28855(14) 0.4393(6) 0.67731(12) 0.0296(6) Uani 1 1 d . . . . .
H017 H 0.259870 0.315541 0.657921 0.035 Uiso 1 1 calc R U . . .
C018 C -0.24723(14) 0.5611(6) 0.82995(11) 0.0308(6) Uani 1 1 d . . . . .
H018 H -0.268817 0.687929 0.850720 0.037 Uiso 1 1 calc R U . . .
C019 C -0.06622(15) 0.4242(7) 0.77734(13) 0.0387(8) Uani 1 1 d . . . . .
H019 H -0.055556 0.316675 0.743889 0.046 Uiso 1 1 calc R U . . .
C01A C -0.25452(15) 0.1729(6) 0.78138(13) 0.0348(7) Uani 1 1 d . . . . .
H01R H -0.280980 0.031130 0.768732 0.042 Uiso 1 1 calc R U . . .
C01B C 0.29924(16) 0.8265(6) 0.72635(13) 0.0356(7) Uani 1 1 d . . . . .
H01B H 0.277951 0.969376 0.741045 0.043 Uiso 1 1 calc R U . . .
C01C C 0.72356(13) 0.6599(7) 0.66859(11) 0.0361(8) Uani 1 1 d . . . . .
H01A H 0.731290 0.494590 0.686079 0.043 Uiso 1 1 calc R U . . .
H01C H 0.743225 0.781828 0.697626 0.043 Uiso 1 1 calc R U . . .
C01D C 0.90285(14) 0.6822(6) 0.34792(12) 0.0332(7) Uani 1 1 d . . . . .
H01D H 0.855497 0.714042 0.328422 0.050 Uiso 1 1 calc R U . . .
H01E H 0.918293 0.516470 0.337957 0.050 Uiso 1 1 calc R U . . .
H01F H 0.936604 0.803380 0.335017 0.050 Uiso 1 1 calc R U . . .
C01E C 0.51819(13) 0.5705(6) 0.66260(11) 0.0291(6) Uani 1 1 d . . . . .
H01G H 0.497316 0.438994 0.636713 0.035 Uiso 1 1 calc R U . . .
H01H H 0.506964 0.730480 0.643392 0.035 Uiso 1 1 calc R U . . .
C01F C -0.18287(16) 0.1936(7) 0.77022(13) 0.0364(7) Uani 1 1 d . . . . .
H01S H -0.161060 0.066168 0.749802 0.044 Uiso 1 1 calc R U . . .
C01G C 0.60301(15) 0.2600(7) 0.51568(13) 0.0361(7) Uani 1 1 d . . . . .
H01I H 0.635709 0.132998 0.532159 0.054 Uiso 1 1 calc R U . . .
H01J H 0.568188 0.185398 0.486842 0.054 Uiso 1 1 calc R U . . .
H01K H 0.578197 0.334816 0.546976 0.054 Uiso 1 1 calc R U . . .
C01H C 0.42987(15) 0.3485(6) 1.14261(11) 0.0325(7) Uani 1 1 d . . . . .
H01T H 0.397843 0.242283 1.162715 0.049 Uiso 1 1 calc R U . . .
H01U H 0.423698 0.519592 1.154636 0.049 Uiso 1 1 calc R U . . .
H01V H 0.479220 0.297792 1.152788 0.049 Uiso 1 1 calc R U . . .
C01I C 0.11195(14) 0.2581(8) 0.83197(12) 0.0414(8) Uani 1 1 d . . . . .
H01W H 0.102956 0.100566 0.847624 0.050 Uiso 1 1 calc R U . . .
C01J C 0.18673(14) 0.3185(8) 0.81957(12) 0.0392(8) Uani 1 1 d . . . . .
H01X H 0.187328 0.485541 0.802500 0.047 Uiso 1 1 calc R U . . .
H01Y H 0.201679 0.201691 0.789922 0.047 Uiso 1 1 calc R U . . .
C01K C 0.09865(15) 0.7129(6) 0.97477(13) 0.0361(7) Uani 1 1 d . . . . .
H01Z H 0.125057 0.837064 0.954537 0.054 Uiso 1 1 calc R U . . .
H H 0.072627 0.792744 1.004679 0.054 Uiso 1 1 calc R U . . .
HA H 0.064916 0.629326 0.946569 0.054 Uiso 1 1 calc R U . . .
C01L C 0.59463(16) 0.6464(6) 0.45717(13) 0.0381(7) Uani 1 1 d . . . . .
H01L H 0.563968 0.712386 0.485758 0.057 Uiso 1 1 calc R U . . .
H01M H 0.565183 0.569621 0.424964 0.057 Uiso 1 1 calc R U . . .
H01N H 0.622495 0.780294 0.441947 0.057 Uiso 1 1 calc R U . . .
C01M C 0.69353(17) 0.3529(7) 0.44367(13) 0.0409(8) Uani 1 1 d . . . . .
H01O H 0.725189 0.483248 0.431885 0.061 Uiso 1 1 calc R U . . .
H01P H 0.665134 0.289787 0.409177 0.061 Uiso 1 1 calc R U . . .
H01Q H 0.721973 0.219051 0.462246 0.061 Uiso 1 1 calc R U . . .
C01N C 0.20889(16) 0.6414(7) 1.04376(14) 0.0413(8) Uani 1 1 d . . . . .
H01 H 0.244462 0.516123 1.055947 0.062 Uiso 1 1 calc R U . . .
HB H 0.188611 0.708597 1.078243 0.062 Uiso 1 1 calc R U . . .
HC H 0.231500 0.773932 1.023146 0.062 Uiso 1 1 calc R U . . .
C01O C 0.11061(18) 0.3318(7) 1.03502(14) 0.0417(8) Uani 1 1 d . . . . .
H1 H 0.073816 0.257663 1.007833 0.062 Uiso 1 1 calc R U . . .
HD H 0.088346 0.407811 1.067554 0.062 Uiso 1 1 calc R U . . .
HE H 0.144022 0.204327 1.050091 0.062 Uiso 1 1 calc R U . . .
C01P C 0.05951(16) 0.4066(8) 0.82269(13) 0.0416(8) Uani 1 1 d . . . . .
H2 H 0.070170 0.565481 0.808617 0.050 Uiso 1 1 calc R U . . .
C01Q C -0.01738(15) 0.3560(8) 0.83172(13) 0.0413(8) Uani 1 1 d . . . . .
H3 H -0.031151 0.452354 0.865527 0.050 Uiso 1 1 calc R U . . .
HF H -0.023304 0.179421 0.840613 0.050 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 O005 1.431(2) . ?
S001 O006 1.4361(18) . ?
S001 N00C 1.620(2) . ?
S001 C00F 1.764(2) . ?
S002 O007 1.4350(19) . ?
S002 O008 1.433(2) . ?
S002 N00D 1.626(2) . ?
S002 C00J 1.766(2) . ?
O003 C00G 1.329(3) . ?
O003 C00R 1.489(3) . ?
O004 C00H 1.326(3) . ?
O004 C012 1.487(3) . ?
O009 C00H 1.211(4) . ?
O00A C00G 1.209(4) . ?
O00B C00Y 1.423(4) . ?
N00C C00L 1.470(3) . ?
N00D C013 1.474(3) . ?
O00E C019 1.444(5) . ?
C00F C00K 1.389(4) . ?
C00F C00N 1.391(4) . ?
C00G C00L 1.514(4) . ?
C00H C013 1.519(4) . ?
C00I C00U 1.384(4) . ?
C00I C00Y 1.514(3) . ?
C00I C016 1.383(4) . ?
C00J C00M 1.386(4) . ?
C00J C011 1.384(4) . ?
C00K C00W 1.389(4) . ?
C00L C01C 1.537(3) . ?
C00M C00P 1.390(3) . ?
C00N C00X 1.389(4) . ?
C00O C018 1.386(4) . ?
C00O C01A 1.376(4) . ?
C00P C00Q 1.388(4) . ?
C00Q C00V 1.398(4) . ?
C00Q C01H 1.508(3) . ?
C00R C01G 1.514(4) . ?
C00R C01L 1.519(4) . ?
C00R C01M 1.511(4) . ?
C00S C00W 1.402(4) . ?
C00S C00X 1.388(4) . ?
C00S C01D 1.510(3) . ?
C00T C017 1.388(4) . ?
C00T C01B 1.375(5) . ?
C00U C017 1.388(4) . ?
C00V C011 1.391(4) . ?
C00Y C01E 1.527(3) . ?
C00Z C014 1.382(5) . ?
C00Z C019 1.517(4) . ?
C00Z C01F 1.380(5) . ?
C010 C015 1.314(4) . ?
C010 C01E 1.506(3) . ?
C012 C01K 1.518(4) . ?
C012 C01N 1.516(4) . ?
C012 C01O 1.515(4) . ?
C013 C01J 1.539(3) . ?
C014 C018 1.387(4) . ?
C015 C01C 1.500(3) . ?
C016 C01B 1.394(4) . ?
C019 C01Q 1.533(4) . ?
C01A C01F 1.402(4) . ?
C01I C01J 1.500(4) . ?
C01I C01P 1.280(5) . ?
C01P C01Q 1.509(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
O005 S001 O006 119.37(12) . . ?
O005 S001 N00C 107.88(12) . . ?
O005 S001 C00F 107.91(13) . . ?
O006 S001 N00C 104.92(12) . . ?
O006 S001 C00F 108.60(11) . . ?
N00C S001 C00F 107.63(11) . . ?
O007 S002 N00D 105.58(12) . . ?
O007 S002 C00J 107.55(12) . . ?
O008 S002 O007 119.88(12) . . ?
O008 S002 N00D 107.93(13) . . ?
O008 S002 C00J 107.19(13) . . ?
N00D S002 C00J 108.29(12) . . ?
C00G O003 C00R 119.8(2) . . ?
C00H O004 C012 120.4(2) . . ?
C00L N00C S001 119.46(19) . . ?
C013 N00D S002 118.61(19) . . ?
C00K C00F S001 119.6(2) . . ?
C00K C00F C00N 121.1(2) . . ?
C00N C00F S001 119.3(2) . . ?
O003 C00G C00L 111.3(2) . . ?
O00A C00G O003 126.0(3) . . ?
O00A C00G C00L 122.7(2) . . ?
O004 C00H C013 111.4(2) . . ?
O009 C00H O004 126.2(3) . . ?
O009 C00H C013 122.4(2) . . ?
C00U C00I C00Y 121.4(3) . . ?
C016 C00I C00U 118.8(2) . . ?
C016 C00I C00Y 119.8(3) . . ?
C00M C00J S002 119.2(2) . . ?
C011 C00J S002 119.4(2) . . ?
C011 C00J C00M 121.4(2) . . ?
C00W C00K C00F 119.2(3) . . ?
N00C C00L C00G 109.4(2) . . ?
N00C C00L C01C 107.3(2) . . ?
C00G C00L C01C 109.6(2) . . ?
C00J C00M C00P 118.9(3) . . ?
C00X C00N C00F 118.7(2) . . ?
C01A C00O C018 119.5(3) . . ?
C00Q C00P C00M 121.3(3) . . ?
C00P C00Q C00V 118.5(2) . . ?
C00P C00Q C01H 121.3(3) . . ?
C00V C00Q C01H 120.1(3) . . ?
O003 C00R C01G 109.6(2) . . ?
O003 C00R C01L 101.8(2) . . ?
O003 C00R C01M 110.0(2) . . ?
C01G C00R C01L 110.5(2) . . ?
C01M C00R C01G 113.5(3) . . ?
C01M C00R C01L 110.8(3) . . ?
C00W C00S C01D 121.2(3) . . ?
C00X C00S C00W 118.3(2) . . ?
C00X C00S C01D 120.4(3) . . ?
C01B C00T C017 119.6(3) . . ?
C00I C00U C017 121.0(3) . . ?
C011 C00V C00Q 121.0(3) . . ?
C00K C00W C00S 120.9(3) . . ?
C00N C00X C00S 121.8(3) . . ?
O00B C00Y C00I 111.5(2) . . ?
O00B C00Y C01E 107.1(2) . . ?
C00I C00Y C01E 111.9(2) . . ?
C014 C00Z C019 119.7(3) . . ?
C01F C00Z C014 118.9(3) . . ?
C01F C00Z C019 121.3(3) . . ?
C015 C010 C01E 125.6(3) . . ?
C00J C011 C00V 118.9(2) . . ?
O004 C012 C01K 109.5(2) . . ?
O004 C012 C01N 109.7(2) . . ?
O004 C012 C01O 102.2(2) . . ?
C01N C012 C01K 113.4(3) . . ?
C01O C012 C01K 110.5(2) . . ?
C01O C012 C01N 111.1(3) . . ?
N00D C013 C00H 109.7(2) . . ?
N00D C013 C01J 107.8(2) . . ?
C00H C013 C01J 109.6(2) . . ?
C00Z C014 C018 121.0(3) . . ?
C010 C015 C01C 122.6(3) . . ?
C00I C016 C01B 120.5(3) . . ?
C00T C017 C00U 119.8(3) . . ?
C00O C018 C014 120.0(3) . . ?
O00E C019 C00Z 110.4(3) . . ?
O00E C019 C01Q 105.9(3) . . ?
C00Z C019 C01Q 111.0(2) . . ?
C00O C01A C01F 120.2(3) . . ?
C00T C01B C016 120.3(3) . . ?
C015 C01C C00L 115.2(2) . . ?
C010 C01E C00Y 111.9(2) . . ?
C00Z C01F C01A 120.4(3) . . ?
C01P C01I C01J 123.8(4) . . ?
C01I C01J C013 114.6(2) . . ?
C01I C01P C01Q 126.9(4) . . ?
C01P C01Q C019 111.2(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.447
_oxdiff_exptl_absorpt_empirical_full_min 0.665
####################################################################### 
# 
# 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_20230705-yhr-rrrp_s_4
_database_code_depnum_ccdc_archive 'CCDC 2328949'
loop_
_audit_author_name
_audit_author_address
'Chun-Jiang Wang'
;Wuhan University
China
;
_audit_update_record             
;
2024-01-28 deposited with the CCDC.	2024-05-16 downloaded from the CCDC.
;
_audit_creation_date             2023-07-05
_audit_creation_method           
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H31 N O5 S'
_chemical_formula_sum            'C24 H31 N O5 S'
_chemical_formula_weight         445.56
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNSO
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.6662(4)
_cell_length_b                   5.60080(10)
_cell_length_c                   36.6350(11)
_cell_angle_alpha                90
_cell_angle_beta                 116.175(4)
_cell_angle_gamma                90
_cell_volume                     2332.40(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4817
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      74.2180
_cell_measurement_theta_min      2.6830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.516
_exptl_absorpt_correction_T_max  0.98116
_exptl_absorpt_correction_T_min  0.98116
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.93a (Rigaku Oxford Diffraction, 2023)
Spherical absorption correction
using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_size_rad          0.051
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            15118
_diffrn_reflns_point_group_measured_fraction_full 0.808
_diffrn_reflns_point_group_measured_fraction_max 0.759
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.793
_diffrn_reflns_theta_min         2.688
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -106.00 -53.00   0.50    0.30    --  -63.03 -15.00 120.00  106
  2  ω   -104.00 -68.00   0.50    0.30    --  -71.69 -15.00 120.00   72
  3  ω   -116.00 -84.00   0.50    0.30    --  -76.15 -15.00 -30.00   64
  4  ω    -98.00 -72.00   0.50    0.30    --  -76.15 -15.00 -90.00   52
  5  ω   -106.00 -53.00   0.50    0.30    --  -63.03 -15.00-120.00  106
  6  ω   -100.00 -70.00   0.50    0.30    --  -71.69 -15.00-120.00   60
  7  ω   -121.00 -91.00   0.50    0.30    --  -81.50 -15.00  30.00   60
  8  ω   -125.00 -73.00   0.50    0.30    --  -81.50 -15.00  90.00  104
  9  ω    -74.00 -41.00   0.50    0.30    --  -81.50 125.00-120.00   66
 10  ω   -100.00 -50.00   0.50    0.30    --  -81.50 125.00-180.00  100
 11  ω    -95.00 -41.00   0.50    0.30    --  -81.50 125.00 -60.00  108
 12  ω    -54.00 -25.00   0.50    0.30    --  -63.03 125.00  60.00   58
 13  ω    -88.00 -49.00   0.50    0.30    --  -81.50 125.00 120.00   78
 14  ω     66.00 118.00   0.50    0.30    --   76.61  15.00 -90.00  104
 15  ω     37.00  83.00   0.50    0.30    --   76.61-125.00-120.00   92
 16  ω     45.00  87.00   0.50    0.30    --   76.61-125.00-180.00   84
 17  ω     42.00  75.00   0.50    0.30    --   76.61-125.00 -60.00   66
 18  ω     26.00  66.00   0.50    0.30    --   62.57-125.00  30.00   80
 19  ω     38.00  64.00   0.50    0.30    --   76.61-125.00  60.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0794661000
_diffrn_orient_matrix_UB_12      -0.2173721000
_diffrn_orient_matrix_UB_13      0.0196095000
_diffrn_orient_matrix_UB_21      -0.0743533000
_diffrn_orient_matrix_UB_22      -0.0620946000
_diffrn_orient_matrix_UB_23      0.0225219000
_diffrn_orient_matrix_UB_31      -0.0807182000
_diffrn_orient_matrix_UB_32      -0.1566136000
_diffrn_orient_matrix_UB_33      -0.0361224000
_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         0.431
_reflns_Friedel_fraction_full    0.571
_reflns_Friedel_fraction_max     0.511
_reflns_number_gt                5635
_reflns_number_total             7349
_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 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.93a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.587
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Flack x determined using 1544 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.042(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         7349
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0615
_refine_ls_restrained_S_all      0.984
_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)+(0.1219P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1559
_refine_ls_wR_factor_ref         0.1710
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C00H(H00H), C00J(H00J), C00T(H00T), C012(H012)
2.b Secondary CH2 refined with riding coordinates:
 C011(H01T,H01U), C01G(H2,HB), C01L(H01I,H01J), C01M(H01K,H01L)
2.c Aromatic/amide H refined with riding coordinates:
 N00D(H00D), N00E(H00E), C00F(H00F), C00I(H00I), C00L(H00L), C00M(H00M),
 C00P(H00P), C00S(H00S), C00V(H00V), C00W(H00W), C00Z(H00Z), C010(H010),
 C013(H013), C014(H014), C015(H015), C016(H016), C017(H017), C01A(H01A),
 C01C(H01C), C01D(H01Z), C01E(H01), C01F(H1), C01J(H4), C01P(H01P)
2.d Idealised Me refined as rotating group:
 C019(H01V,H01W,H01X), C01B(H01Y,H,HA), C01H(H3,HC,HD), C01I(H01B,H01D,H01E),
 C01K(H01F,H01G,H01H), C01N(H01M,H01N,H01O), C01O(H5,HE,HF), C01Q(H01Q,H01R,
 H01S)
2.e Idealised tetrahedral OH refined as rotating group:
 O006(H006), O008(H008)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.24504(9) 0.7468(2) 0.08693(3) 0.0218(3) Uani 1 1 d . . . . .
S002 S 0.75703(10) 0.5212(2) 0.41298(3) 0.0234(3) Uani 1 1 d . . . . .
O003 O 0.9082(3) 0.3774(6) 0.32998(9) 0.0228(7) Uani 1 1 d . . . . .
O004 O 0.0893(3) 0.6045(6) 0.17020(10) 0.0228(7) Uani 1 1 d . . . . .
O005 O 0.7085(3) 0.3965(6) 0.43636(10) 0.0286(8) Uani 1 1 d . . . . .
O006 O 0.4455(3) 0.2040(7) 0.15538(10) 0.0278(8) Uani 1 1 d . . . . .
H006 H 0.391722 0.134321 0.135608 0.042 Uiso 1 1 calc R U . . .
O007 O 0.8250(3) 0.0689(7) 0.34804(11) 0.0339(9) Uani 1 1 d . . . . .
O008 O 0.5514(3) 0.9652(7) 0.34343(11) 0.0312(8) Uani 1 1 d . . . . .
H008 H 0.607712 0.887544 0.360938 0.047 Uiso 1 1 calc R U . . .
O009 O 0.2960(3) 0.6165(6) 0.06481(10) 0.0277(8) Uani 1 1 d . . . . .
O00A O 0.7444(3) 0.7764(7) 0.40851(10) 0.0287(8) Uani 1 1 d . . . . .
O00B O 0.1737(3) 0.3074(7) 0.15010(11) 0.0321(9) Uani 1 1 d . . . . .
O00C O 0.2565(3) 1.0023(6) 0.08966(10) 0.0256(8) Uani 1 1 d . . . . .
N00D N 0.3069(3) 0.6456(7) 0.13321(12) 0.0240(9) Uani 1 1 d . . . . .
H00D H 0.370581 0.556792 0.141229 0.029 Uiso 1 1 calc R U . . .
N00E N 0.6932(4) 0.4089(8) 0.36763(12) 0.0293(10) Uani 1 1 d . . . . .
H00E H 0.631848 0.314906 0.361176 0.035 Uiso 1 1 calc R U . . .
C00F C 0.9830(4) 0.6432(9) 0.43192(14) 0.0232(10) Uani 1 1 d . . . . .
H00F H 0.950856 0.783109 0.416261 0.028 Uiso 1 1 calc R U . . .
C00G C 0.4218(4) 0.8756(9) 0.37520(15) 0.0254(10) Uani 1 1 d . . . . .
C00H C 0.5570(4) 0.1034(10) 0.16251(14) 0.0255(10) Uani 1 1 d . . . . .
H00H H 0.559860 -0.064967 0.171999 0.031 Uiso 1 1 calc R U . . .
C00I C 1.0766(4) 0.2277(9) 0.47637(14) 0.0260(11) Uani 1 1 d . . . . .
H00I H 1.108476 0.084978 0.491145 0.031 Uiso 1 1 calc R U . . .
C00J C 0.7357(4) 0.4608(10) 0.33702(13) 0.0242(10) Uani 1 1 d . . . . .
H00J H 0.768331 0.626259 0.340472 0.029 Uiso 1 1 calc R U . . .
C00K C 0.8279(4) 0.2760(9) 0.33960(13) 0.0227(10) Uani 1 1 d . . . . .
C00L C -0.0722(4) 0.4458(9) 0.02471(14) 0.0250(10) Uani 1 1 d . . . . .
H00L H -0.103066 0.301522 0.010313 0.030 Uiso 1 1 calc R U . . .
C00M C 0.0181(4) 0.8627(9) 0.06797(13) 0.0218(10) Uani 1 1 d . . . . .
H00M H 0.049441 1.003910 0.083334 0.026 Uiso 1 1 calc R U . . .
C00N C 0.9103(4) 0.4660(9) 0.43452(13) 0.0207(9) Uani 1 1 d . . . . .
C00O C -0.1492(4) 0.6219(9) 0.02539(14) 0.0240(10) Uani 1 1 d . . . . .
C00P C 0.9549(4) 0.2559(9) 0.45570(13) 0.0250(10) Uani 1 1 d . . . . .
H00P H 0.903647 0.133332 0.456130 0.030 Uiso 1 1 calc R U . . .
C00Q C 0.1684(4) 0.5108(9) 0.15910(14) 0.0235(10) Uani 1 1 d . . . . .
C00R C 0.5771(4) 0.1014(9) 0.12461(14) 0.0236(10) Uani 1 1 d . . . . .
C00S C 0.0488(4) 0.4777(9) 0.04468(13) 0.0220(10) Uani 1 1 d . . . . .
H00S H 0.100529 0.356537 0.044079 0.026 Uiso 1 1 calc R U . . .
C00T C 0.2580(4) 0.7004(9) 0.16165(13) 0.0228(10) Uani 1 1 d . . . . .
H00T H 0.219001 0.860367 0.155004 0.027 Uiso 1 1 calc R U . . .
C00U C 1.1517(4) 0.4062(9) 0.47557(14) 0.0233(10) Uani 1 1 d . . . . .
C00V C 0.5408(4) 0.2915(9) 0.09737(15) 0.0260(10) Uani 1 1 d . . . . .
H00V H 0.500465 0.422627 0.101916 0.031 Uiso 1 1 calc R U . . .
C00W C 0.4570(4) 1.0715(10) 0.40085(16) 0.0288(11) Uani 1 1 d . . . . .
H00W H 0.496806 1.199198 0.395153 0.035 Uiso 1 1 calc R U . . .
C00X C 0.0931(4) 0.6895(9) 0.06553(13) 0.0212(10) Uani 1 1 d . . . . .
C00Y C 1.0025(4) 0.2338(9) 0.32726(14) 0.0239(10) Uani 1 1 d . . . . .
C00Z C 0.5633(4) 0.2899(10) 0.06357(14) 0.0292(11) Uani 1 1 d . . . . .
H00Z H 0.538151 0.420185 0.045068 0.035 Uiso 1 1 calc R U . . .
C010 C 1.1044(4) 0.6114(9) 0.45282(14) 0.0243(10) Uani 1 1 d . . . . .
H010 H 1.155504 0.731626 0.451502 0.029 Uiso 1 1 calc R U . . .
C011 C 0.6513(4) 0.2462(11) 0.19658(14) 0.0308(11) Uani 1 1 d . . . . .
H01T H 0.729249 0.176811 0.202746 0.037 Uiso 1 1 calc R U . . .
H01U H 0.650435 0.412196 0.187169 0.037 Uiso 1 1 calc R U . . .
C012 C 0.4430(4) 0.8591(10) 0.33787(15) 0.0302(11) Uani 1 1 d . . . . .
H012 H 0.446043 0.686081 0.331672 0.036 Uiso 1 1 calc R U . . .
C013 C 0.3765(4) 0.9018(10) 0.44315(15) 0.0320(12) Uani 1 1 d . . . . .
H013 H 0.361355 0.911215 0.466295 0.038 Uiso 1 1 calc R U . . .
C014 C 0.6222(4) 0.1001(10) 0.05655(15) 0.0291(11) Uani 1 1 d . . . . .
H014 H 0.636810 0.099208 0.033238 0.035 Uiso 1 1 calc R U . . .
C015 C 0.3398(5) 0.7036(10) 0.41770(16) 0.0338(12) Uani 1 1 d . . . . .
H015 H 0.299705 0.576865 0.423511 0.041 Uiso 1 1 calc R U . . .
C016 C 0.4353(4) 1.0847(10) 0.43457(15) 0.0317(12) Uani 1 1 d . . . . .
H016 H 0.460787 1.220050 0.451931 0.038 Uiso 1 1 calc R U . . .
C017 C 0.3616(4) 0.6911(9) 0.38398(15) 0.0288(11) Uani 1 1 d . . . . .
H017 H 0.335532 0.556051 0.366551 0.035 Uiso 1 1 calc R U . . .
C018 C -0.0015(4) 0.4511(9) 0.17373(15) 0.0260(10) Uani 1 1 d . . . . .
C019 C 1.2843(4) 0.3831(11) 0.50093(15) 0.0318(12) Uani 1 1 d . . . . .
H01V H 1.311316 0.502178 0.522765 0.048 Uiso 1 1 calc R U . . .
H01W H 1.323923 0.409553 0.483549 0.048 Uiso 1 1 calc R U . . .
H01X H 1.302989 0.222722 0.512763 0.048 Uiso 1 1 calc R U . . .
C01A C 0.3290(4) 0.7540(12) 0.23855(15) 0.0356(13) Uani 1 1 d . . . . .
H01A H 0.278537 0.643035 0.242647 0.043 Uiso 1 1 calc R U . . .
C01B C 1.0680(5) 0.4209(11) 0.31510(18) 0.0356(12) Uani 1 1 d . . . . .
H01Y H 1.014183 0.493016 0.289129 0.053 Uiso 1 1 calc R U . . .
H H 1.133707 0.345433 0.312229 0.053 Uiso 1 1 calc R U . . .
HA H 1.098192 0.544901 0.336085 0.053 Uiso 1 1 calc R U . . .
C01C C -0.1028(4) 0.8291(9) 0.04790(14) 0.0240(10) Uani 1 1 d . . . . .
H01C H -0.154199 0.947851 0.049510 0.029 Uiso 1 1 calc R U . . .
C01D C 0.6595(5) -0.0878(10) 0.08378(16) 0.0323(12) Uani 1 1 d . . . . .
H01Z H 0.701032 -0.217207 0.079383 0.039 Uiso 1 1 calc R U . . .
C01E C 0.6512(4) 0.4451(11) 0.25903(15) 0.0326(12) Uani 1 1 d . . . . .
H01 H 0.678098 0.590635 0.252717 0.039 Uiso 1 1 calc R U . . .
C01F C 0.6365(4) -0.0886(9) 0.11774(15) 0.0261(10) Uani 1 1 d . . . . .
H1 H 0.661576 -0.219317 0.136155 0.031 Uiso 1 1 calc R U . . .
C01G C 0.6270(4) 0.4328(12) 0.29532(14) 0.0334(12) Uani 1 1 d . . . . .
H2 H 0.589403 0.277328 0.294956 0.040 Uiso 1 1 calc R U . . .
HB H 0.569676 0.559444 0.292826 0.040 Uiso 1 1 calc R U . . .
C01H C 0.9494(5) 0.0460(11) 0.29428(16) 0.0331(12) Uani 1 1 d . . . . .
H3 H 0.904462 -0.068644 0.302047 0.050 Uiso 1 1 calc R U . . .
HC H 1.012406 -0.037673 0.290869 0.050 Uiso 1 1 calc R U . . .
HD H 0.897012 0.123157 0.268614 0.050 Uiso 1 1 calc R U . . .
C01I C -0.0659(5) 0.6305(10) 0.18810(19) 0.0367(13) Uani 1 1 d . . . . .
H01B H -0.126686 0.547843 0.192956 0.055 Uiso 1 1 calc R U . . .
H01D H -0.102553 0.753182 0.167197 0.055 Uiso 1 1 calc R U . . .
H01E H -0.009661 0.705792 0.213379 0.055 Uiso 1 1 calc R U . . .
C01J C 0.6354(4) 0.2505(11) 0.23478(14) 0.0316(12) Uani 1 1 d . . . . .
H4 H 0.612385 0.105787 0.242754 0.038 Uiso 1 1 calc R U . . .
C01K C -0.2808(4) 0.5926(11) 0.00069(15) 0.0296(11) Uani 1 1 d . . . . .
H01F H -0.308013 0.694447 -0.023517 0.044 Uiso 1 1 calc R U . . .
H01G H -0.320655 0.639072 0.017230 0.044 Uiso 1 1 calc R U . . .
H01H H -0.298800 0.425479 -0.007648 0.044 Uiso 1 1 calc R U . . .
C01L C 0.3456(4) 0.9744(12) 0.30066(15) 0.0350(13) Uani 1 1 d . . . . .
H01I H 0.269145 0.902320 0.295756 0.042 Uiso 1 1 calc R U . . .
H01J H 0.341977 1.147036 0.305817 0.042 Uiso 1 1 calc R U . . .
C01M C 0.3618(4) 0.7068(11) 0.20470(14) 0.0319(12) Uani 1 1 d . . . . .
H01K H 0.403489 0.551773 0.209857 0.038 Uiso 1 1 calc R U . . .
H01L H 0.417771 0.831855 0.205246 0.038 Uiso 1 1 calc R U . . .
C01N C 0.0571(5) 0.2639(10) 0.20603(16) 0.0338(12) Uani 1 1 d . . . . .
H01M H 0.116732 0.339635 0.230608 0.051 Uiso 1 1 calc R U . . .
H01N H 0.094775 0.144690 0.196058 0.051 Uiso 1 1 calc R U . . .
H01O H -0.001934 0.185886 0.212423 0.051 Uiso 1 1 calc R U . . .
C01O C 1.0815(5) 0.1269(11) 0.36843(16) 0.0371(13) Uani 1 1 d . . . . .
H5 H 1.096429 0.246112 0.389728 0.056 Uiso 1 1 calc R U . . .
HE H 1.156319 0.078225 0.368793 0.056 Uiso 1 1 calc R U . . .
HF H 1.042920 -0.012644 0.373343 0.056 Uiso 1 1 calc R U . . .
C01P C 0.3661(4) 0.9419(12) 0.26335(16) 0.0347(13) Uani 1 1 d . . . . .
H01P H 0.408126 1.063180 0.257156 0.042 Uiso 1 1 calc R U . . .
C01Q C -0.0827(5) 0.3467(12) 0.13256(16) 0.0402(14) Uani 1 1 d . . . . .
H01Q H -0.154503 0.287133 0.133313 0.060 Uiso 1 1 calc R U . . .
H01R H -0.042847 0.214967 0.126130 0.060 Uiso 1 1 calc R U . . .
H01S H -0.103294 0.470727 0.111662 0.060 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 O009 1.438(3) . ?
S001 O00C 1.437(4) . ?
S001 N00D 1.624(4) . ?
S001 C00X 1.758(5) . ?
S002 O005 1.437(3) . ?
S002 O00A 1.439(4) . ?
S002 N00E 1.620(4) . ?
S002 C00N 1.770(5) . ?
O003 C00K 1.341(5) . ?
O003 C00Y 1.479(5) . ?
O004 C00Q 1.343(5) . ?
O004 C018 1.487(5) . ?
O006 C00H 1.433(6) . ?
O007 C00K 1.205(6) . ?
O008 C012 1.426(6) . ?
O00B C00Q 1.196(6) . ?
N00D C00T 1.461(6) . ?
N00E C00J 1.471(6) . ?
C00F C00N 1.386(6) . ?
C00F C010 1.394(7) . ?
C00G C00W 1.384(7) . ?
C00G C012 1.509(6) . ?
C00G C017 1.403(7) . ?
C00H C00R 1.518(6) . ?
C00H C011 1.520(7) . ?
C00I C00P 1.394(7) . ?
C00I C00U 1.389(7) . ?
C00J C00K 1.532(7) . ?
C00J C01G 1.548(6) . ?
C00L C00O 1.395(7) . ?
C00L C00S 1.388(7) . ?
C00M C00X 1.388(6) . ?
C00M C01C 1.389(6) . ?
C00N C00P 1.386(7) . ?
C00O C01C 1.395(7) . ?
C00O C01K 1.514(6) . ?
C00Q C00T 1.527(7) . ?
C00R C00V 1.391(7) . ?
C00R C01F 1.389(7) . ?
C00S C00X 1.388(6) . ?
C00T C01M 1.545(6) . ?
C00U C010 1.391(7) . ?
C00U C019 1.525(6) . ?
C00V C00Z 1.388(6) . ?
C00W C016 1.381(7) . ?
C00Y C01B 1.520(7) . ?
C00Y C01H 1.517(7) . ?
C00Y C01O 1.518(7) . ?
C00Z C014 1.387(7) . ?
C011 C01J 1.500(6) . ?
C012 C01L 1.521(7) . ?
C013 C015 1.391(8) . ?
C013 C016 1.381(8) . ?
C014 C01D 1.382(8) . ?
C015 C017 1.381(7) . ?
C018 C01I 1.526(7) . ?
C018 C01N 1.508(7) . ?
C018 C01Q 1.519(7) . ?
C01A C01M 1.495(7) . ?
C01A C01P 1.333(8) . ?
C01D C01F 1.397(7) . ?
C01E C01G 1.492(7) . ?
C01E C01J 1.364(8) . ?
C01L C01P 1.511(7) . ?

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
O009 S001 N00D 106.3(2) . . ?
O009 S001 C00X 109.4(2) . . ?
O00C S001 O009 119.2(2) . . ?
O00C S001 N00D 106.7(2) . . ?
O00C S001 C00X 105.7(2) . . ?
N00D S001 C00X 109.3(2) . . ?
O005 S002 O00A 119.7(2) . . ?
O005 S002 N00E 105.7(2) . . ?
O005 S002 C00N 108.8(2) . . ?
O00A S002 N00E 106.8(2) . . ?
O00A S002 C00N 105.6(2) . . ?
N00E S002 C00N 110.0(2) . . ?
C00K O003 C00Y 121.1(4) . . ?
C00Q O004 C018 120.6(4) . . ?
C00T N00D S001 120.7(3) . . ?
C00J N00E S002 121.3(3) . . ?
C00N C00F C010 118.4(5) . . ?
C00W C00G C012 122.1(5) . . ?
C00W C00G C017 118.2(4) . . ?
C017 C00G C012 119.7(5) . . ?
O006 C00H C00R 112.7(4) . . ?
O006 C00H C011 107.3(4) . . ?
C00R C00H C011 111.5(4) . . ?
C00U C00I C00P 120.7(5) . . ?
N00E C00J C00K 110.2(4) . . ?
N00E C00J C01G 105.5(4) . . ?
C00K C00J C01G 108.3(4) . . ?
O003 C00K C00J 110.1(4) . . ?
O007 C00K O003 126.0(5) . . ?
O007 C00K C00J 123.9(4) . . ?
C00S C00L C00O 121.2(5) . . ?
C00X C00M C01C 119.8(5) . . ?
C00F C00N S002 118.4(4) . . ?
C00F C00N C00P 121.8(4) . . ?
C00P C00N S002 119.6(4) . . ?
C00L C00O C01K 120.5(5) . . ?
C01C C00O C00L 118.9(4) . . ?
C01C C00O C01K 120.6(4) . . ?
C00N C00P C00I 118.7(5) . . ?
O004 C00Q C00T 110.1(4) . . ?
O00B C00Q O004 126.6(5) . . ?
O00B C00Q C00T 123.3(4) . . ?
C00V C00R C00H 120.9(4) . . ?
C01F C00R C00H 119.6(5) . . ?
C01F C00R C00V 119.4(4) . . ?
C00X C00S C00L 119.0(4) . . ?
N00D C00T C00Q 110.4(4) . . ?
N00D C00T C01M 107.2(4) . . ?
C00Q C00T C01M 110.7(4) . . ?
C00I C00U C010 119.3(4) . . ?
C00I C00U C019 120.4(5) . . ?
C010 C00U C019 120.2(5) . . ?
C00Z C00V C00R 120.1(5) . . ?
C016 C00W C00G 121.2(5) . . ?
C00M C00X S001 119.3(4) . . ?
C00S C00X S001 119.9(3) . . ?
C00S C00X C00M 120.7(4) . . ?
O003 C00Y C01B 101.9(4) . . ?
O003 C00Y C01H 110.0(4) . . ?
O003 C00Y C01O 110.2(4) . . ?
C01H C00Y C01B 110.6(4) . . ?
C01H C00Y C01O 112.6(5) . . ?
C01O C00Y C01B 110.9(4) . . ?
C014 C00Z C00V 120.6(5) . . ?
C00U C010 C00F 120.9(5) . . ?
C01J C011 C00H 113.2(4) . . ?
O008 C012 C00G 113.0(4) . . ?
O008 C012 C01L 107.5(4) . . ?
C00G C012 C01L 112.8(4) . . ?
C016 C013 C015 119.6(5) . . ?
C01D C014 C00Z 119.4(5) . . ?
C017 C015 C013 120.0(5) . . ?
C00W C016 C013 120.2(5) . . ?
C015 C017 C00G 120.7(5) . . ?
O004 C018 C01I 101.6(4) . . ?
O004 C018 C01N 109.7(4) . . ?
O004 C018 C01Q 110.3(4) . . ?
C01N C018 C01I 109.9(4) . . ?
C01N C018 C01Q 113.3(5) . . ?
C01Q C018 C01I 111.4(5) . . ?
C01P C01A C01M 124.2(5) . . ?
C00M C01C C00O 120.3(4) . . ?
C014 C01D C01F 120.4(5) . . ?
C01J C01E C01G 121.0(6) . . ?
C00R C01F C01D 120.1(5) . . ?
C01E C01G C00J 115.6(4) . . ?
C01E C01J C011 125.4(5) . . ?
C01P C01L C012 111.4(4) . . ?
C01A C01M C00T 115.3(4) . . ?
C01A C01P C01L 124.2(5) . . ?

_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 1.445
_oxdiff_exptl_absorpt_empirical_full_min 0.632
