# Supplementary Information (SI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2025

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

data_mn6-jiaben_auto
_database_code_depnum_ccdc_archive 'CCDC 2288447'
loop_
_audit_author_name
_audit_author_address
'weiwei zhang'
;Fujian insititute of Microbiology
China
;
_audit_update_record             
;
2023-08-14 deposited with the CCDC.	2025-03-17 downloaded from the CCDC.
;
_audit_creation_date             2023-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        MN6
_chemical_formula_moiety         'C26 H23 N O4 S'
_chemical_formula_sum            'C26 H23 N O4 S'
_chemical_formula_weight         445.51
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   17.7625(5)
_cell_length_b                   10.5502(2)
_cell_length_c                   25.8376(8)
_cell_angle_alpha                90
_cell_angle_beta                 107.111(3)
_cell_angle_gamma                90
_cell_volume                     4627.6(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11715
_cell_measurement_temperature    293.15
_cell_measurement_theta_max      76.0040
_cell_measurement_theta_min      2.7080
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.661
_exptl_absorpt_coefficient_mu    1.506
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91104
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            21143
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         89.557
_diffrn_reflns_theta_min         3.580
_diffrn_ambient_temperature      293.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00 -37.00   0.50    0.47    -- -106.00  61.00  30.00   60
  2  ω    -68.00 -32.00   0.50    0.47    -- -106.00  61.00-150.00   72
  3  ω    -69.00 -32.00   0.50    0.47    -- -106.00  61.00-180.00   74
  4  ω    -27.00  55.00   0.50    0.12    --   44.25 -57.00 -90.00  164
  5  ω    -28.00  64.00   0.50    0.12    --   44.25 -57.00   0.00  184
  6  ω    -30.00  22.00   0.50    0.12    --   44.25 -19.00  30.00  104
  7  ω     40.00  81.00   0.50    0.47    --  109.19 -95.00 120.00   82
  8  ω     83.00 112.00   0.50    0.47    --  109.19-125.00 120.00   58
  9  ω     45.00  80.00   0.50    0.47    --  109.19-125.00 120.00   70
 10  ω     39.00  82.00   0.50    0.47    --  109.19 -95.00 -90.00   86
 11  ω     85.00 112.00   0.50    0.47    --  109.19-125.00-150.00   54
 12  ω     36.00  88.00   0.50    0.47    --  109.19 -77.00 -90.00  104
 13  ω     39.00  69.00   0.50    0.47    --  109.19 -61.00-150.00   60
 14  ω     36.00  70.00   0.50    0.47    --  109.19 -61.00-180.00   68
 15  ω     38.00  89.00   0.50    0.47    --  109.19 -77.00 120.00  102
 16  ω     27.00 114.00   0.50    0.12    --   44.25   0.00  60.00  174
 17  ω    102.00 174.00   0.50    0.47    --  109.19  30.00 120.00  144
 18  ω     90.00 170.00   0.50    0.47    --  109.19  61.00   0.00  160
 19  ω    102.00 127.00   0.50    0.47    --  109.19  45.00 -30.00   50
 20  ω    131.00 178.00   0.50    0.47    --  109.19  45.00 -30.00   94
 21  ω    131.00 174.00   0.50    0.47    --  109.19  30.00-120.00   86
 22  ω     98.00 123.00   0.50    0.47    --  109.19  30.00-120.00   50
 23  ω    -29.00  23.00   0.50    0.12    --   44.25   0.00  60.00  104
 24  ω   -120.00 -94.00   0.50    0.12    --  -44.25-178.00  30.00   52
 25  ω    -90.00 -44.00   0.50    0.12    --  -44.25-178.00  30.00   92
 26  ω   -152.00 -91.00   0.50    0.47    -- -106.00 -77.00-150.00  122
 27  ω   -177.00 -85.00   0.50    0.47    -- -106.00 -45.00 -60.00  184
 28  ω   -173.00-105.00   0.50    0.47    -- -106.00 -30.00 -90.00  136
 29  ω   -108.00 -73.00   0.50    0.47    -- -106.00 113.00 -51.65   70
 30  ω   -109.00 -69.00   0.50    0.47    -- -106.00 125.00-150.00   80
 31  ω   -120.00 -95.00   0.50    0.47    -- -106.00 136.00-161.21   50
 32  ω   -124.00 -32.00   0.50    0.47    -- -106.00 142.00  -6.68  184
 33  ω   -100.00 -52.00   0.50    0.47    -- -106.00 125.00   0.00   96
 34  ω   -109.00 -62.00   0.50    0.47    -- -106.00 115.00 -37.59   94
 35  ω    -72.00 -46.00   0.50    0.47    -- -106.00 113.00 -51.65   52
 36  ω   -117.00 -82.00   0.50    0.12    --  -44.25 178.00  60.00   70
 37  ω   -109.00 -81.00   0.50    0.47    -- -106.00 125.00 150.00   56
 38  ω    -69.00 -43.00   0.50    0.47    -- -106.00 125.00 150.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0870389000
_diffrn_orient_matrix_UB_12      -0.0225917000
_diffrn_orient_matrix_UB_13      0.0318738000
_diffrn_orient_matrix_UB_21      0.0217957000
_diffrn_orient_matrix_UB_22      -0.0017559000
_diffrn_orient_matrix_UB_23      -0.0534417000
_diffrn_orient_matrix_UB_31      0.0138244000
_diffrn_orient_matrix_UB_32      0.1442416000
_diffrn_orient_matrix_UB_33      0.0043829000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3600
_reflns_number_total             4724
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.150
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4724
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.073
_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)+(0.0668P)²+0.5744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1265
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00I(H00I), C00L(H00L), C00O(H00O), C00Q(H00Q), C00Z(H00Z),
 C012(H012), C01A(H01D), C01F(H01F), C01H(H01H), C01J(H01J), C01L(H01L),
 C01N(H01N), C01P(H01P)
1.b Idealised Me refined as rotating group:
 C017(H01A,H01B,H01C), C01O(H01E,H01G,H01I), C01S(H01K,H01M,H01O)
;
_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
S01 S 0.41163(3) 0.61422(4) 0.26671(2) 0.06244(15) Uani 1 1 d . . . . .
O003 O 0.34319(8) 0.87960(10) 0.54671(5) 0.0623(3) Uani 1 1 d . . . . .
O006 O 0.34620(12) 1.09097(13) 0.55533(7) 0.0920(5) Uani 1 1 d . . . . .
O007 O 0.33730(9) 0.61860(17) 0.22609(6) 0.0914(5) Uani 1 1 d . . . . .
O00M O 0.44829(12) 0.49410(14) 0.28171(7) 0.0973(5) Uani 1 1 d . . . . .
N00D N 0.32341(12) 0.35299(16) 0.68619(8) 0.0802(5) Uani 1 1 d . . . . .
C009 C 0.35471(10) 0.79336(15) 0.50914(7) 0.0539(4) Uani 1 1 d . . . . .
C00E C 0.34072(10) 0.77418(16) 0.32073(7) 0.0566(4) Uani 1 1 d . . . . .
H00E H 0.306204 0.793023 0.286874 0.068 Uiso 1 1 calc R U . . .
C00G C 0.37131(9) 0.86405(15) 0.46598(7) 0.0526(4) Uani 1 1 d . . . . .
C00H C 0.40166(9) 0.68895(14) 0.32555(7) 0.0515(3) Uani 1 1 d . . . . .
C00I C 0.34360(10) 0.46157(15) 0.55599(7) 0.0574(4) Uani 1 1 d . . . . .
H00I H 0.350380 0.425853 0.524756 0.069 Uiso 1 1 calc R U . . .
C00J C 0.37114(10) 0.98969(15) 0.47736(7) 0.0545(4) Uani 1 1 d . . . . .
C00L C 0.35148(10) 0.66807(15) 0.51560(7) 0.0545(4) Uani 1 1 d . . . . .
H00L H 0.356985 0.620728 0.486565 0.065 Uiso 1 1 calc R U . . .
C00O C 0.32849(12) 0.64210(16) 0.60704(7) 0.0628(4) Uani 1 1 d . . . . .
H00O H 0.325105 0.729342 0.610993 0.075 Uiso 1 1 calc R U . . .
C00P C 0.32672(11) 0.43128(17) 0.64433(8) 0.0612(4) Uani 1 1 d . . . . .
C00Q C 0.45413(10) 0.66085(16) 0.37545(7) 0.0571(4) Uani 1 1 d . . . . .
H00Q H 0.495197 0.604149 0.378138 0.069 Uiso 1 1 calc R U . . .
C00Y C 0.38321(9) 0.80327(14) 0.41739(6) 0.0511(3) Uani 1 1 d . . . . .
C00Z C 0.44474(10) 0.71827(16) 0.42140(7) 0.0572(4) Uani 1 1 d . . . . .
H00Z H 0.479740 0.699957 0.455145 0.069 Uiso 1 1 calc R U . . .
C012 C 0.32121(13) 0.56392(17) 0.64759(8) 0.0683(5) Uani 1 1 d . . . . .
H012 H 0.312359 0.599556 0.678203 0.082 Uiso 1 1 calc R U . . .
C015 C 0.35268(12) 1.00085(16) 0.52882(8) 0.0641(4) Uani 1 1 d . . . . .
C016 C 0.34097(9) 0.59350(15) 0.55958(7) 0.0526(4) Uani 1 1 d . . . . .
C017 C 0.31653(17) 0.2165(2) 0.67908(11) 0.0939(7) Uani 1 1 d . . . . .
H01A H 0.264647 0.195737 0.656495 0.141 Uiso 1 1 calc R U . . .
H01B H 0.325538 0.176508 0.713746 0.141 Uiso 1 1 calc R U . . .
H01C H 0.354872 0.187094 0.662310 0.141 Uiso 1 1 calc R U . . .
C01A C 0.33668(11) 0.38246(15) 0.59629(8) 0.0609(4) Uani 1 1 d . . . . .
H01D H 0.338600 0.295188 0.591771 0.073 Uiso 1 1 calc R U . . .
C01B C 0.39044(11) 1.09888(15) 0.44833(7) 0.0565(4) Uani 1 1 d . . . . .
C01F C 0.44709(12) 1.08796(19) 0.42116(8) 0.0673(5) Uani 1 1 d . . . . .
H01F H 0.472679 1.010993 0.421301 0.081 Uiso 1 1 calc R U . . .
C01H C 0.42752(16) 1.3047(2) 0.39297(10) 0.0879(7) Uani 1 1 d . . . . .
H01H H 0.439251 1.372934 0.373870 0.106 Uiso 1 1 calc R U . . .
C01J C 0.37203(15) 1.3175(2) 0.42035(10) 0.0846(6) Uani 1 1 d . . . . .
H01J H 0.346915 1.394842 0.420228 0.101 Uiso 1 1 calc R U . . .
C01L C 0.33171(10) 0.83105(15) 0.36679(7) 0.0550(4) Uani 1 1 d . . . . .
H01L H 0.290859 0.888326 0.363835 0.066 Uiso 1 1 calc R U . . .
C01N C 0.35362(13) 1.21557(17) 0.44798(9) 0.0702(5) Uani 1 1 d . . . . .
H01N H 0.316307 1.225001 0.466501 0.084 Uiso 1 1 calc R U . . .
C01O C 0.47725(18) 0.7113(3) 0.24578(12) 0.1078(9) Uani 1 1 d . . . . .
H01E H 0.486349 0.675948 0.213903 0.162 Uiso 1 1 calc R U . . .
H01G H 0.526224 0.716413 0.274141 0.162 Uiso 1 1 calc R U . . .
H01I H 0.455123 0.794558 0.237832 0.162 Uiso 1 1 calc R U . . .
C01P C 0.46563(14) 1.1902(2) 0.39404(9) 0.0823(6) Uani 1 1 d . . . . .
H01P H 0.504022 1.181983 0.376346 0.099 Uiso 1 1 calc R U . . .
C01S C 0.3108(2) 0.4053(3) 0.73444(12) 0.1220(12) Uani 1 1 d . . . . .
H01K H 0.348550 0.471364 0.748347 0.183 Uiso 1 1 calc R U . . .
H01M H 0.316976 0.339897 0.761177 0.183 Uiso 1 1 calc R U . . .
H01O H 0.258552 0.439687 0.725961 0.183 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
S01 O007 1.4251(16) . ?
S01 O00M 1.4254(15) . ?
S01 C00H 1.7672(16) . ?
S01 C01O 1.752(3) . ?
O003 C009 1.3888(19) . ?
O003 C015 1.387(2) . ?
O006 C015 1.197(2) . ?
N00D C00P 1.376(2) . ?
N00D C017 1.452(3) . ?
N00D C01S 1.440(3) . ?
C009 C00G 1.442(2) . ?
C009 C00L 1.336(2) . ?
C00E H00E 0.9300 . ?
C00E C00H 1.384(2) . ?
C00E C01L 1.383(2) . ?
C00G C00J 1.358(2) . ?
C00G C00Y 1.479(2) . ?
C00H C00Q 1.383(2) . ?
C00I H00I 0.9300 . ?
C00I C016 1.397(2) . ?
C00I C01A 1.368(2) . ?
C00J C015 1.465(3) . ?
C00J C01B 1.469(2) . ?
C00L H00L 0.9300 . ?
C00L C016 1.439(2) . ?
C00O H00O 0.9300 . ?
C00O C012 1.369(3) . ?
C00O C016 1.406(2) . ?
C00P C012 1.407(3) . ?
C00P C01A 1.402(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C00Z 1.386(2) . ?
C00Y C00Z 1.394(2) . ?
C00Y C01L 1.389(2) . ?
C00Z H00Z 0.9300 . ?
C012 H012 0.9300 . ?
C017 H01A 0.9600 . ?
C017 H01B 0.9600 . ?
C017 H01C 0.9600 . ?
C01A H01D 0.9300 . ?
C01B C01F 1.391(3) . ?
C01B C01N 1.393(3) . ?
C01F H01F 0.9300 . ?
C01F C01P 1.378(3) . ?
C01H H01H 0.9300 . ?
C01H C01J 1.379(4) . ?
C01H C01P 1.382(3) . ?
C01J H01J 0.9300 . ?
C01J C01N 1.382(3) . ?
C01L H01L 0.9300 . ?
C01N H01N 0.9300 . ?
C01O H01E 0.9600 . ?
C01O H01G 0.9600 . ?
C01O H01I 0.9600 . ?
C01P H01P 0.9300 . ?
C01S H01K 0.9600 . ?
C01S H01M 0.9600 . ?
C01S H01O 0.9600 . ?

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
O007 S01 O00M 118.63(11) . . ?
O007 S01 C00H 108.27(8) . . ?
O007 S01 C01O 108.06(13) . . ?
O00M S01 C00H 108.42(9) . . ?
O00M S01 C01O 108.13(15) . . ?
C01O S01 C00H 104.42(11) . . ?
C015 O003 C009 108.29(13) . . ?
C00P N00D C017 121.16(19) . . ?
C00P N00D C01S 120.25(19) . . ?
C01S N00D C017 117.46(19) . . ?
O003 C009 C00G 107.90(13) . . ?
C00L C009 O003 122.72(15) . . ?
C00L C009 C00G 129.37(15) . . ?
C00H C00E H00E 120.3 . . ?
C01L C00E H00E 120.3 . . ?
C01L C00E C00H 119.31(15) . . ?
C009 C00G C00Y 123.01(14) . . ?
C00J C00G C009 108.87(14) . . ?
C00J C00G C00Y 128.09(15) . . ?
C00E C00H S01 119.08(13) . . ?
C00Q C00H S01 119.72(12) . . ?
C00Q C00H C00E 121.20(15) . . ?
C016 C00I H00I 118.5 . . ?
C01A C00I H00I 118.5 . . ?
C01A C00I C016 123.04(16) . . ?
C00G C00J C015 106.88(14) . . ?
C00G C00J C01B 129.73(16) . . ?
C015 C00J C01B 123.27(15) . . ?
C009 C00L H00L 114.3 . . ?
C009 C00L C016 131.31(16) . . ?
C016 C00L H00L 114.3 . . ?
C012 C00O H00O 119.2 . . ?
C012 C00O C016 121.51(16) . . ?
C016 C00O H00O 119.2 . . ?
N00D C00P C012 122.02(17) . . ?
N00D C00P C01A 121.40(17) . . ?
C01A C00P C012 116.58(16) . . ?
C00H C00Q H00Q 120.4 . . ?
C00H C00Q C00Z 119.15(15) . . ?
C00Z C00Q H00Q 120.4 . . ?
C00Z C00Y C00G 121.37(15) . . ?
C01L C00Y C00G 119.25(14) . . ?
C01L C00Y C00Z 119.38(15) . . ?
C00Q C00Z C00Y 120.45(16) . . ?
C00Q C00Z H00Z 119.8 . . ?
C00Y C00Z H00Z 119.8 . . ?
C00O C012 C00P 121.97(17) . . ?
C00O C012 H012 119.0 . . ?
C00P C012 H012 119.0 . . ?
O003 C015 C00J 108.06(14) . . ?
O006 C015 O003 120.00(17) . . ?
O006 C015 C00J 131.93(17) . . ?
C00I C016 C00L 118.55(15) . . ?
C00I C016 C00O 116.00(15) . . ?
C00O C016 C00L 125.46(15) . . ?
N00D C017 H01A 109.5 . . ?
N00D C017 H01B 109.5 . . ?
N00D C017 H01C 109.5 . . ?
H01A C017 H01B 109.5 . . ?
H01A C017 H01C 109.5 . . ?
H01B C017 H01C 109.5 . . ?
C00I C01A C00P 120.84(15) . . ?
C00I C01A H01D 119.6 . . ?
C00P C01A H01D 119.6 . . ?
C01F C01B C00J 120.32(16) . . ?
C01F C01B C01N 118.56(17) . . ?
C01N C01B C00J 121.11(17) . . ?
C01B C01F H01F 119.7 . . ?
C01P C01F C01B 120.6(2) . . ?
C01P C01F H01F 119.7 . . ?
C01J C01H H01H 120.2 . . ?
C01J C01H C01P 119.7(2) . . ?
C01P C01H H01H 120.2 . . ?
C01H C01J H01J 119.9 . . ?
C01H C01J C01N 120.2(2) . . ?
C01N C01J H01J 119.9 . . ?
C00E C01L C00Y 120.50(15) . . ?
C00E C01L H01L 119.7 . . ?
C00Y C01L H01L 119.7 . . ?
C01B C01N H01N 119.7 . . ?
C01J C01N C01B 120.6(2) . . ?
C01J C01N H01N 119.7 . . ?
S01 C01O H01E 109.5 . . ?
S01 C01O H01G 109.5 . . ?
S01 C01O H01I 109.5 . . ?
H01E C01O H01G 109.5 . . ?
H01E C01O H01I 109.5 . . ?
H01G C01O H01I 109.5 . . ?
C01F C01P C01H 120.4(2) . . ?
C01F C01P H01P 119.8 . . ?
C01H C01P H01P 119.8 . . ?
N00D C01S H01K 109.5 . . ?
N00D C01S H01M 109.5 . . ?
N00D C01S H01O 109.5 . . ?
H01K C01S H01M 109.5 . . ?
H01K C01S H01O 109.5 . . ?
H01M C01S H01O 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
S01 C00H C00Q C00Z -178.76(13) . . . . ?
O003 C009 C00G C00J 0.9(2) . . . . ?
O003 C009 C00G C00Y -177.13(14) . . . . ?
O003 C009 C00L C016 -3.8(3) . . . . ?
O007 S01 C00H C00E -21.90(17) . . . . ?
O007 S01 C00H C00Q 157.60(15) . . . . ?
O00M S01 C00H C00E -151.83(15) . . . . ?
O00M S01 C00H C00Q 27.67(18) . . . . ?
N00D C00P C012 C00O 176.6(2) . . . . ?
N00D C00P C01A C00I -176.90(18) . . . . ?
C009 O003 C015 O006 -179.2(2) . . . . ?
C009 O003 C015 C00J 0.0(2) . . . . ?
C009 C00G C00J C015 -0.9(2) . . . . ?
C009 C00G C00J C01B 175.00(17) . . . . ?
C009 C00G C00Y C00Z -61.7(2) . . . . ?
C009 C00G C00Y C01L 117.97(18) . . . . ?
C009 C00L C016 C00I -177.12(19) . . . . ?
C009 C00L C016 C00O 2.5(3) . . . . ?
C00E C00H C00Q C00Z 0.7(3) . . . . ?
C00G C009 C00L C016 174.76(17) . . . . ?
C00G C00J C015 O003 0.6(2) . . . . ?
C00G C00J C015 O006 179.7(2) . . . . ?
C00G C00J C01B C01F -32.4(3) . . . . ?
C00G C00J C01B C01N 148.60(19) . . . . ?
C00G C00Y C00Z C00Q 179.00(15) . . . . ?
C00G C00Y C01L C00E -179.04(15) . . . . ?
C00H C00E C01L C00Y 0.1(3) . . . . ?
C00H C00Q C00Z C00Y 0.0(3) . . . . ?
C00J C00G C00Y C00Z 120.6(2) . . . . ?
C00J C00G C00Y C01L -59.7(2) . . . . ?
C00J C01B C01F C01P -179.76(18) . . . . ?
C00J C01B C01N C01J -179.75(19) . . . . ?
C00L C009 C00G C00J -177.76(18) . . . . ?
C00L C009 C00G C00Y 4.2(3) . . . . ?
C00Y C00G C00J C015 177.02(16) . . . . ?
C00Y C00G C00J C01B -7.1(3) . . . . ?
C00Z C00Y C01L C00E 0.6(3) . . . . ?
C012 C00O C016 C00I 1.4(3) . . . . ?
C012 C00O C016 C00L -178.18(18) . . . . ?
C012 C00P C01A C00I 2.4(3) . . . . ?
C015 O003 C009 C00G -0.54(19) . . . . ?
C015 O003 C009 C00L 178.27(17) . . . . ?
C015 C00J C01B C01F 142.98(19) . . . . ?
C015 C00J C01B C01N -36.1(3) . . . . ?
C016 C00I C01A C00P -0.3(3) . . . . ?
C016 C00O C012 C00P 0.8(3) . . . . ?
C017 N00D C00P C012 170.1(2) . . . . ?
C017 N00D C00P C01A -10.6(3) . . . . ?
C01A C00I C016 C00L 177.96(16) . . . . ?
C01A C00I C016 C00O -1.7(3) . . . . ?
C01A C00P C012 C00O -2.7(3) . . . . ?
C01B C00J C015 O003 -175.65(16) . . . . ?
C01B C00J C015 O006 3.4(4) . . . . ?
C01B C01F C01P C01H -0.7(3) . . . . ?
C01F C01B C01N C01J 1.2(3) . . . . ?
C01H C01J C01N C01B -0.3(3) . . . . ?
C01J C01H C01P C01F 1.6(4) . . . . ?
C01L C00E C00H S01 178.72(13) . . . . ?
C01L C00E C00H C00Q -0.8(3) . . . . ?
C01L C00Y C00Z C00Q -0.7(3) . . . . ?
C01N C01B C01F C01P -0.7(3) . . . . ?
C01O S01 C00H C00E 93.06(18) . . . . ?
C01O S01 C00H C00Q -87.44(18) . . . . ?
C01P C01H C01J C01N -1.1(4) . . . . ?
C01S N00D C00P C012 2.5(3) . . . . ?
C01S N00D C00P C01A -178.2(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 2.797
_oxdiff_exptl_absorpt_empirical_full_min 0.286
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_mn07_auto
_database_code_depnum_ccdc_archive 'CCDC 2288462'
loop_
_audit_author_name
_audit_author_address
'weiwei zhang'
;Fujian insititute of Microbiology
China
;
_audit_update_record             
;
2023-08-14 deposited with the CCDC.	2025-03-17 downloaded from the CCDC.
;
_audit_creation_date             2023-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        MN7
_chemical_formula_moiety         'C26 H23 N O4 S, C3 H6 O'
_chemical_formula_sum            'C29 H29 N O5 S'
_chemical_formula_weight         503.59
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   5.8445(2)
_cell_length_b                   26.0386(10)
_cell_length_c                   17.1880(6)
_cell_angle_alpha                90
_cell_angle_beta                 93.176(3)
_cell_angle_gamma                90
_cell_volume                     2611.70(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11348
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.2740
_cell_measurement_theta_min      2.9760
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.423
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1064
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26496
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.930
_diffrn_reflns_theta_min         3.084
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -21.00  28.00   0.50    0.51    --  -46.66  19.00  30.00   98
  2  ω    -18.00  18.00   0.50    0.51    --  -46.66  57.00  90.00   72
  3  ω    -59.00 -33.00   0.50    0.51    --  -46.66  57.00  90.00   52
  4  ω   -118.00  26.00   0.50    0.51    --  -46.66   0.00   0.00  288
  5  ω    -21.00  66.00   0.50    0.51    --   49.78 -57.00-150.00  174
  6  ω     52.00  97.00   0.50    0.51    --   49.78-125.00  60.00   90
  7  ω   -177.00-130.00   0.50    2.02    -- -105.53 -95.00 -30.00   94
  8  ω   -112.00 -84.00   0.50    2.02    -- -105.53 -77.00 -60.00   56
  9  ω    -96.00 -60.00   0.50    2.02    -- -105.53  77.00  90.00   72
 10  ω   -111.00 -85.00   0.50    2.02    -- -105.53 125.00-150.00   52
 11  ω   -177.00-144.00   0.50    2.02    -- -105.53 -77.00 -60.00   66
 12  ω   -173.00-119.00   0.50    2.02    -- -105.53 -15.00 -90.00  108
 13  ω    -70.00 -33.00   0.50    2.02    -- -105.53  61.00  60.00   74
 14  ω    -71.00 -43.00   0.50    2.02    -- -105.53  61.00  30.00   56
 15  ω   -133.00 -76.00   0.50    2.02    -- -105.53-125.00-180.00  114
 16  ω    -61.00 -36.00   0.50    2.02    -- -105.53 125.00-150.00   50
 17  ω   -172.00 -89.00   0.50    2.02    -- -105.53 -15.00-180.00  166
 18  ω    -71.00 -46.00   0.50    2.02    -- -105.53  61.00-180.00   50
 19  ω     40.00 100.00   0.50    2.02    --  108.65 -95.00-180.00  120
 20  ω     40.00  66.00   0.50    2.02    --  108.65 -61.00 150.00   52
 21  ω     44.00 111.00   0.50    2.02    --  108.65-125.00   0.00  134
 22  ω     55.00 104.00   0.50    2.02    --  108.65 -77.00  30.00   98
 23  ω     39.00 100.00   0.50    2.02    --  108.65 -95.00-120.00  122
 24  ω     40.00  68.00   0.50    2.02    --  108.65 -61.00-180.00   56
 25  ω     40.00  67.00   0.50    2.02    --  108.65 -61.00  90.00   54
 26  ω     75.00 101.00   0.50    2.02    --  108.65 -95.00 -90.00   52
 27  ω     40.00  65.00   0.50    2.02    --  108.65 -95.00 -90.00   50
 28  ω     40.00  70.00   0.50    2.02    --  108.65 -61.00  60.00   60
 29  ω     74.00 173.00   0.50    2.02    --  108.65 125.00 -90.00  198
 30  ω     37.00  62.00   0.50    2.02    --  108.65 -61.00  30.00   50
 31  ω     95.00 178.00   0.50    2.02    --  108.65  15.00  30.00  166
 32  ω     38.00  65.00   0.50    2.02    --  108.65 -61.00 -90.00   54
 33  ω     69.00 104.00   0.50    2.02    --  108.65 -95.00 -30.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0402833000
_diffrn_orient_matrix_UB_12      -0.0584798000
_diffrn_orient_matrix_UB_13      0.0010430000
_diffrn_orient_matrix_UB_21      0.0338059000
_diffrn_orient_matrix_UB_22      -0.0023866000
_diffrn_orient_matrix_UB_23      -0.0881938000
_diffrn_orient_matrix_UB_31      0.2586246000
_diffrn_orient_matrix_UB_32      -0.0087523000
_diffrn_orient_matrix_UB_33      0.0167150000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4466
_reflns_number_total             5341
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.72a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5341
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0490
_refine_ls_restrained_S_all      1.065
_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)+(0.0766P)²+0.7183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1357
_refine_ls_wR_factor_ref         0.1422
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: HA(0.105) HB(0.105) HC(0.105) H00E(0.057) H00F(0.059) H00G(0.06)
 H00H(0.054) H00I(0.061) H00K(0.061) H00L(0.061) H00M(0.064) H00O(0.073)
 H00P(0.07) H00Q(0.071) H00R(0.071) H00S(0.076) H00T(0.08) H00A(0.132)
 H00B(0.132) H00C(0.132) H00D(0.164) H00J(0.164) H00N(0.164) H00U(0.212)
 H00V(0.212) H00W(0.212) H01A(0.217) H01B(0.217) H01C(0.217)
 Fixed X: HA(0.102962) HB(0.274175) HC(0.244803) H00E(0.145165) H00F(0.161728)
 H00G(0.754718) H00H(0.776048) H00I(1.117786) H00K(0.257413) H00L(0.76109)
 H00M(-0.092899) H00O(-0.343398) H00P(0.009445) H00Q(1.361298) H00R(0.715226)
 H00S(1.287028) H00T(0.962743) H00A(-0.44319) H00B(-0.611141) H00C(-0.609729)
 H00D(-0.291699) H00J(-0.436734) H00N(-0.171382) H00U(0.830519) H00V(0.970812)
 H00W(1.092778) H01A(0.643762) H01B(0.561756) H01C(0.65824)
 Fixed Y: HA(0.484128) HB(0.521399) HC(0.464907) H00E(0.545128) H00F(0.485923)
 H00G(0.601659) H00H(0.560507) H00I(0.536509) H00K(0.650925) H00L(0.545884)
 H00M(0.714013) H00O(0.749801) H00P(0.686682) H00Q(0.538785) H00R(0.6408)
 H00S(0.592491) H00T(0.642686) H00A(0.811237) H00B(0.790389) H00C(0.765772)
 H00D(0.700394) H00J(0.749546) H00N(0.754067) H00U(0.359048) H00V(0.313886)
 H00W(0.365856) H01A(0.324569) H01B(0.376854) H01C(0.375056)
 Fixed Z: HA(0.887109) HB(0.93219) HC(0.961557) H00E(0.629223) H00F(0.729526)
 H00G(0.704839) H00H(0.544164) H00I(0.485081) H00K(0.738739) H00L(0.809771)
 H00M(0.556626) H00O(0.638559) H00P(0.821611) H00Q(0.384159) H00R(0.374487)
 H00S(0.279414) H00T(0.274598) H00A(0.742972) H00B(0.803604) H00C(0.720397)
 H00D(0.883568) H00J(0.899534) H00N(0.892056) H00U(0.892238) H00V(0.931882)
 H00W(0.914041) H01A(1.033246) H01B(0.996069) H01C(1.082965)
;
_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
S01 S 0.46718(8) 0.46632(2) 0.85801(3) 0.04924(15) Uani 1 1 d . . . . .
O1 O 0.4095(3) 0.41677(6) 0.82694(10) 0.0716(5) Uani 1 1 d . . . . .
O002 O 0.5039(2) 0.65855(5) 0.47849(8) 0.0497(3) Uani 1 1 d . . . . .
O003 O 0.2437(3) 0.72153(6) 0.48042(10) 0.0707(5) Uani 1 1 d . . . . .
O005 O 0.6812(3) 0.47183(8) 0.90100(11) 0.0763(5) Uani 1 1 d . . . . .
N00J N -0.3445(4) 0.74477(9) 0.79014(15) 0.0785(6) Uani 1 1 d . . . . .
C C 0.2474(4) 0.48647(11) 0.91631(14) 0.0701(6) Uani 1 1 d . . . . .
HA H 0.102962 0.484128 0.887109 0.105 Uiso 1 1 calc R U . . .
HB H 0.274175 0.521399 0.932190 0.105 Uiso 1 1 calc R U . . .
HC H 0.244803 0.464907 0.961557 0.105 Uiso 1 1 calc R U . . .
C00A C 0.1137(3) 0.67846(7) 0.63801(11) 0.0440(4) Uani 1 1 d . . . . .
C00B C 0.8900(3) 0.58901(7) 0.44218(11) 0.0460(4) Uani 1 1 d . . . . .
C00C C 0.5720(3) 0.61825(7) 0.52659(10) 0.0425(4) Uani 1 1 d . . . . .
C00D C 0.3262(3) 0.68413(7) 0.51174(12) 0.0487(4) Uani 1 1 d . . . . .
C00E C 0.2706(3) 0.54494(8) 0.66494(11) 0.0471(4) Uani 1 1 d . . . . .
H00E H 0.145165 0.545128 0.629223 0.057 Uiso 1 1 calc R U . . .
C00F C 0.2785(3) 0.50988(8) 0.72543(11) 0.0488(4) Uani 1 1 d . . . . .
H00F H 0.161728 0.485923 0.729526 0.059 Uiso 1 1 calc R U . . .
C00G C 0.6330(3) 0.57921(8) 0.71056(12) 0.0503(4) Uani 1 1 d . . . . .
H00G H 0.754718 0.601659 0.704839 0.060 Uiso 1 1 calc R U . . .
C00H C 0.7443(3) 0.58708(7) 0.50906(11) 0.0451(4) Uani 1 1 d . . . . .
H00H H 0.776048 0.560507 0.544164 0.054 Uiso 1 1 calc R U . . .
C00I C 1.0852(3) 0.55829(8) 0.44304(12) 0.0507(4) Uani 1 1 d . . . . .
H00I H 1.117786 0.536509 0.485081 0.061 Uiso 1 1 calc R U . . .
C00K C 0.1371(3) 0.67102(8) 0.71825(12) 0.0505(4) Uani 1 1 d . . . . .
H00K H 0.257413 0.650925 0.738739 0.061 Uiso 1 1 calc R U . . .
C00L C 0.6387(3) 0.54537(8) 0.77281(12) 0.0511(4) Uani 1 1 d . . . . .
H00L H 0.761090 0.545884 0.809771 0.061 Uiso 1 1 calc R U . . .
C00M C -0.0712(3) 0.70848(8) 0.60998(13) 0.0535(5) Uani 1 1 d . . . . .
H00M H -0.092899 0.714013 0.556626 0.064 Uiso 1 1 calc R U . . .
C00N C -0.1970(4) 0.72292(8) 0.74036(14) 0.0585(5) Uani 1 1 d . . . . .
C00O C -0.2222(4) 0.73007(9) 0.65932(15) 0.0611(5) Uani 1 1 d . . . . .
H00O H -0.343398 0.749801 0.638559 0.073 Uiso 1 1 calc R U . . .
C00P C -0.0125(4) 0.69249(9) 0.76833(13) 0.0583(5) Uani 1 1 d . . . . .
H00P H 0.009445 0.686682 0.821611 0.070 Uiso 1 1 calc R U . . .
C00Q C 1.2318(4) 0.55960(9) 0.38235(14) 0.0594(5) Uani 1 1 d . . . . .
H00Q H 1.361298 0.538785 0.384159 0.071 Uiso 1 1 calc R U . . .
C00R C 0.8458(4) 0.62033(9) 0.37743(12) 0.0589(5) Uani 1 1 d . . . . .
H00R H 0.715226 0.640800 0.374487 0.071 Uiso 1 1 calc R U . . .
C00S C 1.1874(4) 0.59133(9) 0.31974(14) 0.0630(6) Uani 1 1 d . . . . .
H00S H 1.287028 0.592491 0.279414 0.076 Uiso 1 1 calc R U . . .
C00T C 0.9945(4) 0.62135(10) 0.31723(14) 0.0670(6) Uani 1 1 d . . . . .
H00T H 0.962743 0.642686 0.274598 0.080 Uiso 1 1 calc R U . . .
C00V C -0.5166(4) 0.78109(11) 0.7619(2) 0.0878(9) Uani 1 1 d . . . . .
H00A H -0.443190 0.811237 0.742972 0.132 Uiso 1 1 calc R U . . .
H00B H -0.611141 0.790389 0.803604 0.132 Uiso 1 1 calc R U . . .
H00C H -0.609729 0.765772 0.720397 0.132 Uiso 1 1 calc R U . . .
C00Y C -0.3080(7) 0.73649(13) 0.8734(2) 0.1093(13) Uani 1 1 d . . . . .
H00D H -0.291699 0.700394 0.883568 0.164 Uiso 1 1 calc R U . . .
H00J H -0.436734 0.749546 0.899534 0.164 Uiso 1 1 calc R U . . .
H00N H -0.171382 0.754067 0.892056 0.164 Uiso 1 1 calc R U . . .
C006 C 0.4472(3) 0.57991(7) 0.65664(10) 0.0402(4) Uani 1 1 d . . . . .
C007 C 0.4616(3) 0.51087(7) 0.77965(10) 0.0430(4) Uani 1 1 d . . . . .
C008 C 0.4294(3) 0.61839(7) 0.59316(10) 0.0405(4) Uani 1 1 d . . . . .
C009 C 0.2803(3) 0.65822(7) 0.58554(10) 0.0421(4) Uani 1 1 d . . . . .
O00W O 1.0412(6) 0.39400(15) 1.0470(2) 0.1463(11) Uani 1 1 d . . . . .
C00X C 0.8992(7) 0.37009(14) 1.0069(3) 0.1013(10) Uani 1 1 d . U . . .
C00Z C 0.9530(9) 0.35051(16) 0.9295(3) 0.1413(17) Uani 1 1 d . . . . .
H00U H 0.830519 0.359048 0.892238 0.212 Uiso 1 1 calc R U . . .
H00V H 0.970812 0.313886 0.931882 0.212 Uiso 1 1 calc R U . . .
H00W H 1.092778 0.365856 0.914041 0.212 Uiso 1 1 calc R U . . .
C010 C 0.6718(9) 0.3609(2) 1.0319(3) 0.1444(17) Uani 1 1 d . U . . .
H01A H 0.643762 0.324569 1.033246 0.217 Uiso 1 1 calc R U . . .
H01B H 0.561756 0.376854 0.996069 0.217 Uiso 1 1 calc R U . . .
H01C H 0.658240 0.375056 1.082965 0.217 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
S01 O1 1.4296(18) . ?
S01 O005 1.4246(17) . ?
S01 C 1.752(2) . ?
S01 C007 1.7765(19) . ?
O002 C00C 1.381(2) . ?
O002 C00D 1.384(2) . ?
O003 C00D 1.201(2) . ?
N00J C00N 1.371(3) . ?
N00J C00V 1.445(4) . ?
N00J C00Y 1.451(4) . ?
C HA 0.9600 . ?
C HB 0.9600 . ?
C HC 0.9600 . ?
C00A C00K 1.392(3) . ?
C00A C00M 1.398(3) . ?
C00B C00H 1.469(2) . ?
C00B C00I 1.393(3) . ?
C00B C00R 1.392(3) . ?
C00C C00H 1.341(3) . ?
C00E H00E 0.9300 . ?
C00E C00F 1.382(3) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9300 . ?
C00G C00L 1.385(3) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00I C00Q 1.387(3) . ?
C00K H00K 0.9300 . ?
C00K C00P 1.379(3) . ?
C00L H00L 0.9300 . ?
C00M H00M 0.9300 . ?
C00M C00O 1.377(3) . ?
C00N C00O 1.405(4) . ?
C00N C00P 1.402(3) . ?
C00O H00O 0.9300 . ?
C00P H00P 0.9300 . ?
C00Q H00Q 0.9300 . ?
C00Q C00S 1.370(3) . ?
C00R H00R 0.9300 . ?
C00R C00T 1.388(3) . ?
C00S H00S 0.9300 . ?
C00S C00T 1.371(3) . ?
C00T H00T 0.9300 . ?
C00V H00A 0.9600 . ?
C00V H00B 0.9600 . ?
C00V H00C 0.9600 . ?
C00Y H00D 0.9600 . ?
C00Y H00J 0.9600 . ?
C00Y H00N 0.9600 . ?
C006 C00E 1.389(3) . ?
C006 C00G 1.388(3) . ?
C006 C008 1.481(2) . ?
C007 C00F 1.380(3) . ?
C007 C00L 1.381(3) . ?
C008 C00C 1.452(2) . ?
C008 C009 1.357(3) . ?
C009 C00A 1.462(2) . ?
C009 C00D 1.474(3) . ?
O00W C00X 1.220(5) . ?
C00X C00Z 1.474(6) . ?
C00X C010 1.439(6) . ?
C00Z H00U 0.9600 . ?
C00Z H00V 0.9600 . ?
C00Z H00W 0.9600 . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?

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
O1 S01 C 108.58(13) . . ?
O1 S01 C007 108.18(9) . . ?
O005 S01 O1 117.83(12) . . ?
O005 S01 C 108.89(12) . . ?
O005 S01 C007 107.83(10) . . ?
C S01 C007 104.76(11) . . ?
C00C O002 C00D 108.46(14) . . ?
C00N N00J C00V 120.8(3) . . ?
C00N N00J C00Y 119.4(2) . . ?
C00V N00J C00Y 119.3(2) . . ?
S01 C HA 109.5 . . ?
S01 C HB 109.5 . . ?
S01 C HC 109.5 . . ?
HA C HB 109.5 . . ?
HA C HC 109.5 . . ?
HB C HC 109.5 . . ?
C00K C00A C00M 116.81(17) . . ?
C00K C00A C009 121.94(17) . . ?
C00M C00A C009 121.18(18) . . ?
C00I C00B C00H 118.82(18) . . ?
C00R C00B C00H 123.77(17) . . ?
C00R C00B C00I 117.41(17) . . ?
O002 C00C C008 108.11(15) . . ?
C00H C00C O002 121.39(16) . . ?
C00H C00C C008 130.50(17) . . ?
O002 C00D C009 108.17(15) . . ?
O003 C00D O002 119.82(17) . . ?
O003 C00D C009 131.98(18) . . ?
C00F C00E H00E 119.5 . . ?
C00F C00E C006 121.08(17) . . ?
C006 C00E H00E 119.5 . . ?
C00E C00F H00F 120.4 . . ?
C007 C00F C00E 119.19(17) . . ?
C007 C00F H00F 120.4 . . ?
C00L C00G H00G 119.7 . . ?
C00L C00G C006 120.55(17) . . ?
C006 C00G H00G 119.7 . . ?
C00B C00H H00H 115.5 . . ?
C00C C00H C00B 129.08(18) . . ?
C00C C00H H00H 115.5 . . ?
C00B C00I H00I 119.4 . . ?
C00Q C00I C00B 121.2(2) . . ?
C00Q C00I H00I 119.4 . . ?
C00A C00K H00K 119.0 . . ?
C00P C00K C00A 122.1(2) . . ?
C00P C00K H00K 119.0 . . ?
C00G C00L H00L 120.2 . . ?
C007 C00L C00G 119.59(18) . . ?
C007 C00L H00L 120.2 . . ?
C00A C00M H00M 119.1 . . ?
C00O C00M C00A 121.7(2) . . ?
C00O C00M H00M 119.1 . . ?
N00J C00N C00O 121.9(2) . . ?
N00J C00N C00P 121.2(2) . . ?
C00P C00N C00O 116.84(18) . . ?
C00M C00O C00N 121.4(2) . . ?
C00M C00O H00O 119.3 . . ?
C00N C00O H00O 119.3 . . ?
C00K C00P C00N 121.2(2) . . ?
C00K C00P H00P 119.4 . . ?
C00N C00P H00P 119.4 . . ?
C00I C00Q H00Q 119.7 . . ?
C00S C00Q C00I 120.5(2) . . ?
C00S C00Q H00Q 119.7 . . ?
C00B C00R H00R 119.6 . . ?
C00T C00R C00B 120.7(2) . . ?
C00T C00R H00R 119.6 . . ?
C00Q C00S H00S 120.4 . . ?
C00Q C00S C00T 119.22(19) . . ?
C00T C00S H00S 120.4 . . ?
C00R C00T H00T 119.5 . . ?
C00S C00T C00R 120.9(2) . . ?
C00S C00T H00T 119.5 . . ?
N00J C00V H00A 109.5 . . ?
N00J C00V H00B 109.5 . . ?
N00J C00V H00C 109.5 . . ?
H00A C00V H00B 109.5 . . ?
H00A C00V H00C 109.5 . . ?
H00B C00V H00C 109.5 . . ?
N00J C00Y H00D 109.5 . . ?
N00J C00Y H00J 109.5 . . ?
N00J C00Y H00N 109.5 . . ?
H00D C00Y H00J 109.5 . . ?
H00D C00Y H00N 109.5 . . ?
H00J C00Y H00N 109.5 . . ?
C00E C006 C008 119.81(16) . . ?
C00G C006 C00E 118.74(17) . . ?
C00G C006 C008 121.39(16) . . ?
C00F C007 S01 118.74(14) . . ?
C00F C007 C00L 120.78(17) . . ?
C00L C007 S01 120.47(14) . . ?
C00C C008 C006 123.99(15) . . ?
C009 C008 C00C 108.64(15) . . ?
C009 C008 C006 127.36(15) . . ?
C00A C009 C00D 121.69(16) . . ?
C008 C009 C00A 131.49(17) . . ?
C008 C009 C00D 106.63(15) . . ?
O00W C00X C00Z 120.9(4) . . ?
O00W C00X C010 121.8(5) . . ?
C010 C00X C00Z 117.3(5) . . ?
C00X C00Z H00U 109.5 . . ?
C00X C00Z H00V 109.5 . . ?
C00X C00Z H00W 109.5 . . ?
H00U C00Z H00V 109.5 . . ?
H00U C00Z H00W 109.5 . . ?
H00V C00Z H00W 109.5 . . ?
C00X C010 H01A 109.5 . . ?
C00X C010 H01B 109.5 . . ?
C00X C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 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
S01 C007 C00F C00E 178.95(15) . . . . ?
S01 C007 C00L C00G 178.91(16) . . . . ?
O1 S01 C007 C00F 46.13(18) . . . . ?
O1 S01 C007 C00L -133.12(17) . . . . ?
O002 C00C C00H C00B 1.4(3) . . . . ?
O005 S01 C007 C00F 174.58(16) . . . . ?
O005 S01 C007 C00L -4.7(2) . . . . ?
N00J C00N C00O C00M 179.1(2) . . . . ?
N00J C00N C00P C00K -179.3(2) . . . . ?
C S01 C007 C00F -69.54(19) . . . . ?
C S01 C007 C00L 111.20(18) . . . . ?
C00A C00K C00P C00N 0.2(3) . . . . ?
C00A C00M C00O C00N 0.1(3) . . . . ?
C00A C009 C00D O002 175.05(16) . . . . ?
C00A C009 C00D O003 -2.8(4) . . . . ?
C00B C00I C00Q C00S -0.1(3) . . . . ?
C00B C00R C00T C00S 0.4(4) . . . . ?
C00C O002 C00D O003 178.2(2) . . . . ?
C00C O002 C00D C009 0.1(2) . . . . ?
C00C C008 C009 C00A -174.28(18) . . . . ?
C00C C008 C009 C00D 0.6(2) . . . . ?
C00D O002 C00C C00H -179.22(18) . . . . ?
C00D O002 C00C C008 0.3(2) . . . . ?
C00D C009 C00A C00K -150.05(19) . . . . ?
C00D C009 C00A C00M 26.8(3) . . . . ?
C00E C006 C00G C00L -2.0(3) . . . . ?
C00E C006 C008 C00C -111.5(2) . . . . ?
C00E C006 C008 C009 67.2(3) . . . . ?
C00F C007 C00L C00G -0.3(3) . . . . ?
C00G C006 C00E C00F -0.2(3) . . . . ?
C00G C006 C008 C00C 71.3(2) . . . . ?
C00G C006 C008 C009 -110.1(2) . . . . ?
C00H C00B C00I C00Q -178.32(19) . . . . ?
C00H C00B C00R C00T 178.1(2) . . . . ?
C00I C00B C00H C00C 168.5(2) . . . . ?
C00I C00B C00R C00T -1.3(3) . . . . ?
C00I C00Q C00S C00T -0.8(3) . . . . ?
C00K C00A C00M C00O 0.5(3) . . . . ?
C00L C007 C00F C00E -1.8(3) . . . . ?
C00M C00A C00K C00P -0.7(3) . . . . ?
C00O C00N C00P C00K 0.4(3) . . . . ?
C00P C00N C00O C00M -0.5(3) . . . . ?
C00Q C00S C00T C00R 0.7(4) . . . . ?
C00R C00B C00H C00C -10.9(3) . . . . ?
C00R C00B C00I C00Q 1.1(3) . . . . ?
C00V N00J C00N C00O -7.3(3) . . . . ?
C00V N00J C00N C00P 172.3(2) . . . . ?
C00Y N00J C00N C00O -179.3(3) . . . . ?
C00Y N00J C00N C00P 0.4(4) . . . . ?
C006 C00E C00F C007 2.0(3) . . . . ?
C006 C00G C00L C007 2.3(3) . . . . ?
C006 C008 C00C O002 178.30(16) . . . . ?
C006 C008 C00C C00H -2.3(3) . . . . ?
C006 C008 C009 C00A 6.9(3) . . . . ?
C006 C008 C009 C00D -178.21(17) . . . . ?
C008 C00C C00H C00B -177.92(18) . . . . ?
C008 C006 C00E C00F -177.49(17) . . . . ?
C008 C006 C00G C00L 175.28(18) . . . . ?
C008 C009 C00A C00K 24.2(3) . . . . ?
C008 C009 C00A C00M -159.0(2) . . . . ?
C008 C009 C00D O002 -0.4(2) . . . . ?
C008 C009 C00D O003 -178.3(2) . . . . ?
C009 C00A C00K C00P 176.25(18) . . . . ?
C009 C00A C00M C00O -176.42(19) . . . . ?
C009 C008 C00C O002 -0.6(2) . . . . ?
C009 C008 C00C C00H 178.9(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 1.269
_oxdiff_exptl_absorpt_empirical_full_min 0.398
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone'
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_mn10-b_auto
_database_code_depnum_ccdc_archive 'CCDC 2292868'
loop_
_audit_author_name
_audit_author_address
'weiwei zhang'
;Fujian insititute of Microbiology
China
;
_audit_update_record             
;
2023-09-05 deposited with the CCDC.	2025-03-17 downloaded from the CCDC.
;
_audit_creation_date             2023-07-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        MN10
_chemical_formula_moiety         'C26 H23 N O4 S'
_chemical_formula_sum            'C26 H23 N O4 S'
_chemical_formula_weight         445.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHON
_chemical_oxdiff_usercomment     CHNO
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.93180(10)
_cell_length_b                   27.3276(2)
_cell_length_c                   7.45150(10)
_cell_angle_alpha                90
_cell_angle_beta                 103.3310(10)
_cell_angle_gamma                90
_cell_volume                     2166.08(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17007
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      76.1220
_cell_measurement_theta_min      3.2090
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    1.609
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear reddish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            22411
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.325
_diffrn_reflns_theta_min         3.234
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_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    -40.00  25.00   0.50    0.05    --  -45.99  38.00  60.00  130
  2  ω    -40.00   4.00   0.50    0.05    --  -45.99  38.00  30.00   88
  3  ω    -62.00  19.00   0.50    0.05    --  -45.99  57.00 -60.00  162
  4  ω    -60.00 -13.00   0.50    0.05    --  -45.99  57.00-180.00   94
  5  ω     82.00 108.00   0.50    0.10    --  105.57-125.00 150.00   52
  6  ω     36.00  80.00   0.50    0.10    --  105.57-125.00 150.00   88
  7  ω     43.00  69.00   0.50    0.10    --  105.57 -95.00 -30.00   52
  8  ω     68.00 111.00   0.50    0.10    --  105.57-125.00 -60.00   86
  9  ω     42.00  67.00   0.50    0.10    --  105.57 -95.00-120.00   50
 10  ω     72.00  98.00   0.50    0.10    --  105.57 -95.00-120.00   52
 11  ω     76.00 103.00   0.50    0.10    --  105.57 -95.00 -90.00   54
 12  ω     51.00 105.00   0.50    0.10    --  105.57 -95.00 150.00  108
 13  ω    -22.00  28.00   0.50    0.05    --   45.99 -19.00  90.00  100
 14  ω     35.00  60.00   0.50    0.10    --  105.57 -61.00 150.00   50
 15  ω     33.00  59.00   0.50    0.10    --  105.57 -61.00 120.00   52
 16  ω     37.00  69.00   0.50    0.10    --  105.57 -61.00 -30.00   64
 17  ω     48.00  74.00   0.50    0.10    --  105.57 -61.00-120.00   52
 18  ω     41.00 102.00   0.50    0.10    --  105.57 -77.00-180.00  122
 19  ω     45.00  70.00   0.50    0.10    --  105.57 -61.00-180.00   50
 20  ω     91.00 172.00   0.50    0.10    --  105.57  61.00 -60.00  162
 21  ω    -26.00 119.00   0.50    0.05    --   45.99   0.00 120.00  290
 22  ω     91.00 173.00   0.50    0.10    --  105.57  30.00  60.00  164
 23  ω     91.00 147.00   0.50    0.10    --  105.57  45.00 -90.00  112
 24  ω     80.00 120.00   0.50    0.10    --  105.57 125.00-120.00   80
 25  ω    128.00 169.00   0.50    0.10    --  105.57 125.00-120.00   82
 26  ω     81.00 106.00   0.50    0.10    --  105.57 125.00  90.00   50
 27  ω    119.00 176.00   0.50    0.10    --  105.57 125.00  90.00  114
 28  ω    -66.00 -34.00   0.50    0.10    -- -104.50  61.00 120.00   64
 29  ω    -90.00 -43.00   0.50    0.10    -- -104.50  77.00  60.00   94
 30  ω   -110.00 -39.00   0.50    0.10    -- -104.50 125.00  30.00  142
 31  ω   -170.00 -98.00   0.50    0.10    -- -104.50 -15.00-150.00  144
 32  ω   -173.00-117.00   0.50    0.10    -- -104.50 -30.00 -30.00  112
 33  ω   -168.00 -91.00   0.50    0.10    -- -104.50-125.00-120.00  154
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1292077000
_diffrn_orient_matrix_UB_12      0.0251261000
_diffrn_orient_matrix_UB_13      -0.0286492000
_diffrn_orient_matrix_UB_21      -0.0635688000
_diffrn_orient_matrix_UB_22      -0.0503772000
_diffrn_orient_matrix_UB_23      -0.0023010000
_diffrn_orient_matrix_UB_31      0.0153510000
_diffrn_orient_matrix_UB_32      0.0028714000
_diffrn_orient_matrix_UB_33      0.2105307000
_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              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4320
_reflns_number_total             4423
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.295
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         4423
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.034
_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)+(0.0491P)²+1.4076P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0942
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C009(H009), C00A(H00A), C00F(H00F), C00G(H00G), C00J(H00J),
 C00K(H00K), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C00T(H00T)
1.b Idealised Me refined as rotating group:
 C00U(H00B,H00C,H00D), C00V(H00E,H00H,H00I), C00W(H00L,H00M,H00U)
;
_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
S01 S 0.10273(3) 0.93501(2) 0.57138(4) 0.01680(10) Uani 1 1 d . . . . .
O002 O 0.60757(9) 0.78643(3) 0.56525(13) 0.0184(2) Uani 1 1 d . . . . .
O003 O 0.10797(9) 0.94808(4) 0.76002(14) 0.0219(2) Uani 1 1 d . . . . .
O004 O 0.81056(9) 0.79703(4) 0.55480(14) 0.0223(2) Uani 1 1 d . . . . .
O005 O 0.14775(10) 0.97011(4) 0.45737(15) 0.0256(2) Uani 1 1 d . . . . .
N006 N 0.43003(12) 0.51172(5) 0.71536(19) 0.0278(3) Uani 1 1 d . . . . .
C00A C 0.39691(12) 0.59079(5) 0.56325(18) 0.0173(3) Uani 1 1 d . . . . .
H00A H 0.314997 0.581180 0.498920 0.021 Uiso 1 1 calc R U . . .
C00B C 0.47233(13) 0.55775(5) 0.68631(19) 0.0181(3) Uani 1 1 d . . . . .
C00C C 0.56006(12) 0.65318(5) 0.62788(18) 0.0162(3) Uani 1 1 d . . . . .
C00D C 0.72804(12) 0.76915(5) 0.56845(18) 0.0177(3) Uani 1 1 d . . . . .
C00E C 0.53342(13) 0.74687(5) 0.58838(18) 0.0167(3) Uani 1 1 d . . . . .
C00F C 0.37255(12) 0.84071(5) 0.50967(18) 0.0169(3) Uani 1 1 d . . . . .
H00F H 0.446385 0.841882 0.463049 0.020 Uiso 1 1 calc R U . . .
C00G C 0.59292(13) 0.57400(5) 0.78017(19) 0.0194(3) Uani 1 1 d . . . . .
H00G H 0.646120 0.552652 0.864159 0.023 Uiso 1 1 calc R U . . .
C00H C 0.83634(13) 0.68561(5) 0.57718(18) 0.0174(3) Uani 1 1 d . . . . .
C00I C 0.60809(12) 0.70206(5) 0.59915(18) 0.0163(3) Uani 1 1 d . . . . .
C00J C 0.63460(12) 0.62047(5) 0.75165(19) 0.0178(3) Uani 1 1 d . . . . .
H00J H 0.715761 0.630499 0.817511 0.021 Uiso 1 1 calc R U . . .
C00K C 0.22896(13) 0.79634(5) 0.65308(19) 0.0178(3) Uani 1 1 d . . . . .
H00K H 0.204053 0.766717 0.701124 0.021 Uiso 1 1 calc R U . . .
C00L C 0.34016(12) 0.79730(5) 0.58849(18) 0.0161(3) Uani 1 1 d . . . . .
C00M C 0.19065(12) 0.88054(5) 0.57173(18) 0.0165(3) Uani 1 1 d . . . . .
C00N C 0.15504(13) 0.83774(5) 0.64801(19) 0.0179(3) Uani 1 1 d . . . . .
H00N H 0.081560 0.836987 0.695561 0.022 Uiso 1 1 calc R U . . .
C00O C 0.44058(12) 0.63706(5) 0.53485(18) 0.0169(3) Uani 1 1 d . . . . .
H00O H 0.388120 0.658435 0.450033 0.020 Uiso 1 1 calc R U . . .
C00P C 1.04580(13) 0.62933(5) 0.5559(2) 0.0226(3) Uani 1 1 d . . . . .
H00P H 1.117078 0.610129 0.549336 0.027 Uiso 1 1 calc R U . . .
C00Q C 0.82192(13) 0.64235(5) 0.47323(19) 0.0202(3) Uani 1 1 d . . . . .
H00Q H 0.740464 0.632089 0.409374 0.024 Uiso 1 1 calc R U . . .
C00R C 0.92623(14) 0.61448(5) 0.4634(2) 0.0226(3) Uani 1 1 d . . . . .
H00R H 0.915927 0.585140 0.393107 0.027 Uiso 1 1 calc R U . . .
C00S C 1.06068(13) 0.67235(5) 0.6580(2) 0.0218(3) Uani 1 1 d . . . . .
H00S H 1.142388 0.682617 0.720765 0.026 Uiso 1 1 calc R U . . .
C00T C 0.95667(13) 0.70044(5) 0.6689(2) 0.0202(3) Uani 1 1 d . . . . .
H00T H 0.967510 0.729812 0.738969 0.024 Uiso 1 1 calc R U . . .
C00U C -0.05283(13) 0.91857(5) 0.4654(2) 0.0234(3) Uani 1 1 d . . . . .
H00B H -0.079930 0.891723 0.534334 0.035 Uiso 1 1 calc R U . . .
H00C H -0.056987 0.908010 0.338418 0.035 Uiso 1 1 calc R U . . .
H00D H -0.108178 0.946831 0.464333 0.035 Uiso 1 1 calc R U . . .
C00V C 0.51916(15) 0.47370(5) 0.7954(2) 0.0258(3) Uani 1 1 d . . . . .
H00E H 0.585211 0.471515 0.726416 0.039 Uiso 1 1 calc R U . . .
H00H H 0.475340 0.442243 0.789250 0.039 Uiso 1 1 calc R U . . .
H00I H 0.556957 0.481733 0.924448 0.039 Uiso 1 1 calc R U . . .
C00W C 0.30388(14) 0.49610(5) 0.6244(2) 0.0265(3) Uani 1 1 d . . . . .
H00L H 0.243529 0.521648 0.637082 0.040 Uiso 1 1 calc R U . . .
H00M H 0.283347 0.465811 0.681533 0.040 Uiso 1 1 calc R U . . .
H00U H 0.299695 0.490296 0.493371 0.040 Uiso 1 1 calc R U . . .
C007 C 0.41449(13) 0.75246(5) 0.60423(18) 0.0168(3) Uani 1 1 d . . . . .
H007 H 0.373243 0.723476 0.628894 0.020 Uiso 1 1 calc R U . . .
C008 C 0.72572(13) 0.71548(5) 0.58604(18) 0.0171(3) Uani 1 1 d . . . . .
C009 C 0.29697(12) 0.88191(5) 0.49971(18) 0.0171(3) Uani 1 1 d . . . . .
H009 H 0.317960 0.910996 0.443717 0.021 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
S01 O003 1.4386(10) . ?
S01 O005 1.4411(10) . ?
S01 C00M 1.7716(13) . ?
S01 C00U 1.7602(15) . ?
O002 C00D 1.3941(16) . ?
O002 C00E 1.3857(16) . ?
O004 C00D 1.2029(17) . ?
N006 C00B 1.3746(18) . ?
N006 C00V 1.4548(19) . ?
N006 C00W 1.4533(19) . ?
C00A H00A 0.9500 . ?
C00A C00B 1.4096(19) . ?
C00A C00O 1.3850(19) . ?
C00B C00G 1.414(2) . ?
C00C C00I 1.4690(18) . ?
C00C C00J 1.4025(18) . ?
C00C C00O 1.4012(19) . ?
C00E C00I 1.4635(17) . ?
C00F H00F 0.9500 . ?
C00F C00L 1.4049(18) . ?
C00G H00G 0.9500 . ?
C00G C00J 1.3818(19) . ?
C00H C00Q 1.4022(19) . ?
C00H C00T 1.3953(19) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00K C00L 1.4071(19) . ?
C00K C00N 1.3858(18) . ?
C00M C00N 1.3943(18) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00P C00R 1.390(2) . ?
C00P C00S 1.390(2) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.387(2) . ?
C00R H00R 0.9500 . ?
C00S H00S 0.9500 . ?
C00S C00T 1.390(2) . ?
C00T H00T 0.9500 . ?
C00U H00B 0.9800 . ?
C00U H00C 0.9800 . ?
C00U H00D 0.9800 . ?
C00V H00E 0.9800 . ?
C00V H00H 0.9800 . ?
C00V H00I 0.9800 . ?
C00W H00L 0.9800 . ?
C00W H00M 0.9800 . ?
C00W H00U 0.9800 . ?
C007 C00E 1.3411(19) . ?
C007 C00L 1.4601(17) . ?
C007 H007 0.9500 . ?
C008 C00D 1.4731(18) . ?
C008 C00H 1.4732(18) . ?
C008 C00I 1.3622(19) . ?
C009 C00F 1.3883(18) . ?
C009 C00M 1.3885(19) . ?
C009 H009 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
O003 S01 O005 117.95(6) . . ?
O003 S01 C00M 107.93(6) . . ?
O003 S01 C00U 108.57(7) . . ?
O005 S01 C00M 107.54(6) . . ?
O005 S01 C00U 109.34(7) . . ?
C00U S01 C00M 104.71(6) . . ?
C00E O002 C00D 108.12(10) . . ?
C00B N006 C00V 120.02(12) . . ?
C00B N006 C00W 120.86(12) . . ?
C00W N006 C00V 117.08(12) . . ?
C00B C00A H00A 119.5 . . ?
C00O C00A H00A 119.5 . . ?
C00O C00A C00B 120.90(13) . . ?
N006 C00B C00A 121.40(13) . . ?
N006 C00B C00G 121.25(12) . . ?
C00A C00B C00G 117.35(12) . . ?
C00J C00C C00I 120.17(12) . . ?
C00O C00C C00I 122.52(12) . . ?
C00O C00C C00J 117.31(12) . . ?
O002 C00D C008 107.65(11) . . ?
O004 C00D O002 120.52(12) . . ?
O004 C00D C008 131.81(13) . . ?
O002 C00E C00I 108.95(11) . . ?
C007 C00E O002 121.94(12) . . ?
C007 C00E C00I 129.06(12) . . ?
C00L C00F H00F 119.9 . . ?
C009 C00F H00F 119.9 . . ?
C009 C00F C00L 120.19(12) . . ?
C00B C00G H00G 119.5 . . ?
C00J C00G C00B 121.02(12) . . ?
C00J C00G H00G 119.5 . . ?
C00Q C00H C008 120.21(12) . . ?
C00T C00H C00Q 119.25(12) . . ?
C00T C00H C008 120.53(12) . . ?
C00E C00I C00C 123.73(12) . . ?
C008 C00I C00C 129.07(12) . . ?
C008 C00I C00E 107.13(11) . . ?
C00C C00J H00J 119.2 . . ?
C00G C00J C00C 121.65(13) . . ?
C00G C00J H00J 119.2 . . ?
C00L C00K H00K 119.3 . . ?
C00N C00K H00K 119.3 . . ?
C00N C00K C00L 121.31(12) . . ?
C00F C00L C00K 118.67(12) . . ?
C00F C00L C007 123.58(12) . . ?
C00K C00L C007 117.74(12) . . ?
C00N C00M S01 120.20(10) . . ?
C009 C00M S01 118.61(10) . . ?
C009 C00M C00N 121.17(12) . . ?
C00K C00N C00M 118.69(12) . . ?
C00K C00N H00N 120.7 . . ?
C00M C00N H00N 120.7 . . ?
C00A C00O C00C 121.76(12) . . ?
C00A C00O H00O 119.1 . . ?
C00C C00O H00O 119.1 . . ?
C00R C00P H00P 120.1 . . ?
C00S C00P H00P 120.1 . . ?
C00S C00P C00R 119.77(13) . . ?
C00H C00Q H00Q 119.9 . . ?
C00R C00Q C00H 120.20(13) . . ?
C00R C00Q H00Q 119.9 . . ?
C00P C00R H00R 119.9 . . ?
C00Q C00R C00P 120.25(13) . . ?
C00Q C00R H00R 119.9 . . ?
C00P C00S H00S 119.8 . . ?
C00P C00S C00T 120.35(13) . . ?
C00T C00S H00S 119.8 . . ?
C00H C00T H00T 119.9 . . ?
C00S C00T C00H 120.18(13) . . ?
C00S C00T H00T 119.9 . . ?
S01 C00U H00B 109.5 . . ?
S01 C00U H00C 109.5 . . ?
S01 C00U H00D 109.5 . . ?
H00B C00U H00C 109.5 . . ?
H00B C00U H00D 109.5 . . ?
H00C C00U H00D 109.5 . . ?
N006 C00V H00E 109.5 . . ?
N006 C00V H00H 109.5 . . ?
N006 C00V H00I 109.5 . . ?
H00E C00V H00H 109.5 . . ?
H00E C00V H00I 109.5 . . ?
H00H C00V H00I 109.5 . . ?
N006 C00W H00L 109.5 . . ?
N006 C00W H00M 109.5 . . ?
N006 C00W H00U 109.5 . . ?
H00L C00W H00M 109.5 . . ?
H00L C00W H00U 109.5 . . ?
H00M C00W H00U 109.5 . . ?
C00E C007 C00L 128.41(12) . . ?
C00E C007 H007 115.8 . . ?
C00L C007 H007 115.8 . . ?
C00H C008 C00D 121.10(12) . . ?
C00I C008 C00D 108.08(12) . . ?
C00I C008 C00H 130.71(12) . . ?
C00F C009 C00M 119.88(12) . . ?
C00F C009 H009 120.1 . . ?
C00M C009 H009 120.1 . . ?

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
S01 C00M C00N C00K -177.29(10) . . . . ?
O002 C00E C00I C00C 178.54(12) . . . . ?
O002 C00E C00I C008 1.17(15) . . . . ?
O003 S01 C00M C00N 61.45(12) . . . . ?
O003 S01 C00M C009 -116.70(11) . . . . ?
O005 S01 C00M C00N -170.31(11) . . . . ?
O005 S01 C00M C009 11.54(13) . . . . ?
N006 C00B C00G C00J -179.45(13) . . . . ?
C00A C00B C00G C00J 0.0(2) . . . . ?
C00B C00A C00O C00C -0.7(2) . . . . ?
C00B C00G C00J C00C -0.6(2) . . . . ?
C00D O002 C00E C00I -2.44(14) . . . . ?
C00D O002 C00E C007 175.23(13) . . . . ?
C00D C008 C00H C00Q -136.01(14) . . . . ?
C00D C008 C00H C00T 42.75(19) . . . . ?
C00D C008 C00I C00C -176.67(13) . . . . ?
C00D C008 C00I C00E 0.52(15) . . . . ?
C00E O002 C00D O004 -178.41(12) . . . . ?
C00E O002 C00D C008 2.72(14) . . . . ?
C00E C007 C00L C00F 16.1(2) . . . . ?
C00E C007 C00L C00K -165.16(14) . . . . ?
C00F C009 C00M S01 175.56(10) . . . . ?
C00F C009 C00M C00N -2.6(2) . . . . ?
C00H C00Q C00R C00P -0.2(2) . . . . ?
C00H C008 C00D O002 174.64(11) . . . . ?
C00H C008 C00D O004 -4.1(2) . . . . ?
C00H C008 C00I C00C 7.1(2) . . . . ?
C00H C008 C00I C00E -175.70(13) . . . . ?
C00I C00C C00J C00G -179.18(12) . . . . ?
C00I C00C C00O C00A 179.83(12) . . . . ?
C00I C008 C00D O002 -2.02(15) . . . . ?
C00I C008 C00D O004 179.30(15) . . . . ?
C00I C008 C00H C00Q 39.8(2) . . . . ?
C00I C008 C00H C00T -141.45(15) . . . . ?
C00J C00C C00I C00E -136.60(14) . . . . ?
C00J C00C C00I C008 40.2(2) . . . . ?
C00J C00C C00O C00A 0.11(19) . . . . ?
C00L C00K C00N C00M 2.0(2) . . . . ?
C00L C007 C00E O002 4.6(2) . . . . ?
C00L C007 C00E C00I -178.29(13) . . . . ?
C00M C009 C00F C00L 1.5(2) . . . . ?
C00N C00K C00L C00F -3.0(2) . . . . ?
C00N C00K C00L C007 178.12(12) . . . . ?
C00O C00A C00B N006 -179.91(13) . . . . ?
C00O C00A C00B C00G 0.69(19) . . . . ?
C00O C00C C00I C00E 43.69(19) . . . . ?
C00O C00C C00I C008 -139.54(15) . . . . ?
C00O C00C C00J C00G 0.6(2) . . . . ?
C00P C00S C00T C00H 0.0(2) . . . . ?
C00Q C00H C00T C00S -0.5(2) . . . . ?
C00R C00P C00S C00T 0.3(2) . . . . ?
C00S C00P C00R C00Q -0.2(2) . . . . ?
C00T C00H C00Q C00R 0.6(2) . . . . ?
C00U S01 C00M C00N -54.08(13) . . . . ?
C00U S01 C00M C009 127.77(11) . . . . ?
C00V N006 C00B C00A 161.15(13) . . . . ?
C00V N006 C00B C00G -19.5(2) . . . . ?
C00W N006 C00B C00A -2.1(2) . . . . ?
C00W N006 C00B C00G 177.27(14) . . . . ?
C007 C00E C00I C00C 1.1(2) . . . . ?
C007 C00E C00I C008 -176.29(14) . . . . ?
C008 C00H C00Q C00R 179.34(13) . . . . ?
C008 C00H C00T C00S -179.22(13) . . . . ?
C009 C00F C00L C00K 1.3(2) . . . . ?
C009 C00F C00L C007 -179.99(12) . . . . ?
C009 C00M C00N C00K 0.8(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 1.538
_oxdiff_exptl_absorpt_empirical_full_min 0.621
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Acetone'
_exptl_crystal_preparation       Luminescent
