# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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_lf-167
_audit_block_doi                 10.5517/ccdc.csd.cc2plck7
_database_code_depnum_ccdc_archive 'CCDC 2490309'
loop_
_audit_author_name
_audit_author_address
'xinyu PAN'
;Zhejiang Sci Tech University
China
;
_audit_update_record             
;
2025-09-22 deposited with the CCDC.	2025-12-15 downloaded from the CCDC.
;
_audit_creation_date             2025-09-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H29 N3 O5 S2'
_chemical_formula_sum            'C31 H29 N3 O5 S2'
_chemical_formula_weight         587.69
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   15.9606(11)
_cell_length_b                   10.2207(10)
_cell_length_c                   18.4680(13)
_cell_angle_alpha                90
_cell_angle_beta                 93.322(7)
_cell_angle_gamma                90
_cell_volume                     3007.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4624
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.0780
_cell_measurement_theta_min      3.4650
_cell_oxdiff_angle_alpha         89.837(6)
_cell_oxdiff_angle_beta          93.333(5)
_cell_oxdiff_angle_gamma         89.953(8)
_cell_oxdiff_length_a            15.9567(12)
_cell_oxdiff_length_b            10.2261(12)
_cell_oxdiff_length_c            18.4632(8)
_cell_oxdiff_measurement_reflns_used 4624
_cell_oxdiff_volume              3007.6(4)
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    1.966
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.49a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_av_unetI/netI     0.0876
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.929
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15838
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.929
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.019
_diffrn_reflns_theta_min         2.773
_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 0.971
_diffrn_measured_fraction_theta_max 0.929
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00 -16.00   0.50    0.20    --  -39.95 110.00  41.00  130
  2  ω     32.00  82.00   0.50    0.20    --   39.95-110.00 -53.00  100
  3  ω    -69.00 -43.00   0.50    0.20    --  -94.50 110.00  41.00   52
  4  ω   -127.00 -97.00   0.50    0.20    --  -94.50-110.00 -53.00   60
  5  ω    107.00 132.00   0.50    0.20    --  108.87 110.00  41.00   50
  6  ω     33.00 107.00   0.50    0.20    --  108.87-110.00 -53.00  148
  7  ω    -25.00  45.00   0.50    0.20    --  -39.95  19.00 150.00  140
  8  ω    -44.00  14.00   0.50    0.20    --   39.95 -19.00 -30.00  116
  9  ω    -32.00  19.00   0.50    0.20    --   39.95 -19.00 -90.00  102
 10  ω    -44.00  21.00   0.50    0.20    --   39.95 -19.00-150.00  130
 11  ω    -40.00 -15.00   0.50    0.20    --  -94.50  45.00 -90.00   50
 12  ω    -43.00 -16.00   0.50    0.20    --  -94.50  45.00-150.00   54
 13  ω    -71.00 -20.00   0.50    0.20    --  -94.50 125.00 120.00  102
 14  ω    -43.00 -15.00   0.50    0.20    --  -94.50  45.00   0.00   56
 15  ω    -50.00 -17.00   0.50    0.20    --  -94.50  45.00 150.00   66
 16  ω    -48.00 -22.00   0.50    0.20    --  -94.50  45.00-180.00   52
 17  ω    -43.00 -15.00   0.50    0.20    --  -94.50  45.00-120.00   56
 18  ω    -71.00 -46.00   0.50    0.20    --  -94.50  61.00   0.00   50
 19  ω     35.00 105.00   0.50    0.20    --  108.87 -77.00   0.00  140
 20  ω     99.00 143.00   0.50    0.20    --  108.87  45.00-150.00   88
 21  ω     45.00  71.00   0.50    0.20    --  108.87 -61.00 120.00   52
 22  ω     34.00  60.00   0.50    0.20    --  108.87 -61.00 -60.00   52
 23  ω     73.00 102.00   0.50    0.20    --  108.87 -94.00  30.00   58
 24  ω     29.00 105.00   0.50    0.20    --  108.87 -94.00 -30.00  152
 25  ω     38.00  71.00   0.50    0.20    --  108.87 -61.00   0.00   66
 26  ω     80.00 171.00   0.50    0.20    --  108.87  45.00  90.00  182
 27  ω     41.00 107.00   0.50    0.20    --  108.87-125.00  30.00  132
 28  ω     34.00  71.00   0.50    0.20    --  108.87 -61.00  90.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0073053000
_diffrn_orient_matrix_UB_12      0.1476033000
_diffrn_orient_matrix_UB_13      0.0148977000
_diffrn_orient_matrix_UB_21      -0.0851175000
_diffrn_orient_matrix_UB_22      -0.0229272000
_diffrn_orient_matrix_UB_23      0.0332556000
_diffrn_orient_matrix_UB_31      0.0453264000
_diffrn_orient_matrix_UB_32      -0.0195817000
_diffrn_orient_matrix_UB_33      0.0752195000
_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                2490
_reflns_number_total             5680
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.49a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.094
_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     373
_refine_ls_number_reflns         5680
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1689
_refine_ls_R_factor_gt           0.0890
_refine_ls_restrained_S_all      0.984
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2470
_refine_ls_wR_factor_ref         0.3396
_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
2. Rigid bond restraints
 C00M, C00K
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
3.a Ternary CH refined with riding coordinates:
 C00N(H00N)
3.b Aromatic/amide H refined with riding coordinates:
 N009(H009), C00D(H00D), C00F(H00F), C00H(H00H), C00I(H00I), C00L(H00L),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V),
 C00X(H00X), C00Z(H00Z), C010(H010), C011(H011), C012(H012)
3.c X=CH2 refined with riding coordinates:
 C00M(H00A,H00B)
3.d Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C014(H01D,H01E,H01F), C015(H01G,H01H,H01I)
;
_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 0.30656(8) 0.20288(16) 0.48514(8) 0.0827(5) Uani 1 1 d . . . . .
S002 S 0.07165(9) 0.30922(15) 0.10953(8) 0.0875(6) Uani 1 1 d . . . . .
O003 O 0.1960(2) 0.6318(4) 0.3965(2) 0.0928(12) Uani 1 1 d . . . . .
O004 O 0.2671(2) 0.0800(4) 0.4677(2) 0.0986(12) Uani 1 1 d . . . . .
N005 N 0.2564(3) 0.3169(4) 0.4360(2) 0.0774(12) Uani 1 1 d . . . . .
O006 O 0.0054(2) 0.2665(5) 0.1520(2) 0.1086(14) Uani 1 1 d . . . . .
O007 O 0.0699(3) 0.2826(4) 0.0334(2) 0.1114(14) Uani 1 1 d . . . . .
O008 O 0.3092(3) 0.2500(5) 0.5579(2) 0.1086(14) Uani 1 1 d . . . . .
N009 N 0.1579(3) 0.2388(4) 0.1427(2) 0.0836(13) Uani 1 1 d . . . . .
H009 H 0.1877 0.1932 0.1147 0.100 Uiso 1 1 calc R U . . .
N00A N 0.3201(3) 0.5339(5) 0.4264(3) 0.0888(13) Uani 1 1 d . . . . .
C00B C 0.1841(3) 0.2520(6) 0.2171(3) 0.0753(14) Uani 1 1 d . . . . .
C00C C 0.2350(3) 0.2879(5) 0.3617(3) 0.0685(13) Uani 1 1 d . . . . .
C00D C 0.2615(3) 0.3098(5) 0.2357(3) 0.0774(14) Uani 1 1 d . . . . .
H00D H 0.2955 0.3381 0.1996 0.093 Uiso 1 1 calc R U . . .
C00E C 0.4106(3) 0.1957(6) 0.4591(3) 0.0749(14) Uani 1 1 d . . . . .
C00F C 0.2873(3) 0.3247(5) 0.3072(3) 0.0742(14) Uani 1 1 d . . . . .
H00F H 0.3400 0.3596 0.3195 0.089 Uiso 1 1 calc R U . . .
C00G C 0.2814(3) 0.6252(6) 0.3932(3) 0.0790(15) Uani 1 1 d . . . . .
C00H C 0.1595(3) 0.2268(5) 0.3418(3) 0.0784(15) Uani 1 1 d . . . . .
H00H H 0.1252 0.1987 0.3777 0.094 Uiso 1 1 calc R U . . .
C00I C 0.1345(3) 0.2072(5) 0.2710(3) 0.0808(15) Uani 1 1 d . . . . .
H00I H 0.0844 0.1639 0.2588 0.097 Uiso 1 1 calc R U . . .
C00J C 0.0855(3) 0.4791(6) 0.1225(3) 0.0787(15) Uani 1 1 d . . . . .
C00K C 0.1734(3) 0.5205(6) 0.4370(3) 0.0835(15) Uani 1 1 d . U . . .
C00L C 0.0805(3) 0.5334(8) 0.1909(3) 0.0939(18) Uani 1 1 d . . . . .
H00L H 0.0698 0.4805 0.2303 0.113 Uiso 1 1 calc R U . . .
C00M C 0.0972(4) 0.4951(6) 0.4488(3) 0.1006(19) Uani 1 1 d . U . . .
H00A H 0.0546 0.5502 0.4308 0.121 Uiso 1 1 calc R U . . .
H00B H 0.0842 0.4214 0.4755 0.121 Uiso 1 1 calc R U . . .
C00N C 0.2567(3) 0.4547(6) 0.4593(3) 0.0840(16) Uani 1 1 d . . . . .
H00N H 0.2657 0.4585 0.5122 0.101 Uiso 1 1 calc R U . . .
C00O C 0.3156(3) 0.7290(6) 0.3476(3) 0.0851(16) Uani 1 1 d . . . . .
C00P C 0.1041(4) 0.7482(7) 0.1416(5) 0.104(2) Uani 1 1 d . . . . .
C00Q C 0.2697(4) 0.8347(7) 0.3240(4) 0.0979(19) Uani 1 1 d . . . . .
H00Q H 0.2151 0.8448 0.3381 0.117 Uiso 1 1 calc R U . . .
C00R C 0.0993(3) 0.5578(8) 0.0640(3) 0.0949(18) Uani 1 1 d . . . . .
H00R H 0.1033 0.5215 0.0181 0.114 Uiso 1 1 calc R U . . .
C00S C 0.1073(4) 0.6909(8) 0.0739(4) 0.108(2) Uani 1 1 d . . . . .
H00S H 0.1150 0.7439 0.0339 0.130 Uiso 1 1 calc R U . . .
C00T C 0.4375(4) 0.0888(7) 0.4226(4) 0.0994(19) Uani 1 1 d . . . . .
H00T H 0.4005 0.0208 0.4104 0.119 Uiso 1 1 calc R U . . .
C00U C 0.0915(4) 0.6646(9) 0.2002(4) 0.106(2) Uani 1 1 d . . . . .
H00U H 0.0907 0.6996 0.2467 0.127 Uiso 1 1 calc R U . . .
C00V C 0.3981(4) 0.7196(7) 0.3288(4) 0.114(2) Uani 1 1 d . . . . .
H00V H 0.4320 0.6515 0.3468 0.136 Uiso 1 1 calc R U . . .
C00W C 0.5763(4) 0.1777(9) 0.4209(4) 0.106(2) Uani 1 1 d . . . . .
C00X C 0.5202(4) 0.0823(8) 0.4039(4) 0.114(2) Uani 1 1 d . . . . .
H00X H 0.5377 0.0094 0.3787 0.137 Uiso 1 1 calc R U . . .
C00Y C 0.3829(5) 0.9160(8) 0.2573(4) 0.116(2) Uani 1 1 d . . . . .
C00Z C 0.3034(5) 0.9272(7) 0.2791(4) 0.112(2) Uani 1 1 d . . . . .
H00Z H 0.2709 0.9985 0.2636 0.134 Uiso 1 1 calc R U . . .
C010 C 0.4660(4) 0.2942(7) 0.4773(4) 0.112(2) Uani 1 1 d . . . . .
H010 H 0.4485 0.3675 0.5021 0.134 Uiso 1 1 calc R U . . .
C011 C 0.4298(5) 0.8119(9) 0.2833(5) 0.127(3) Uani 1 1 d . . . . .
H011 H 0.4848 0.8033 0.2697 0.153 Uiso 1 1 calc R U . . .
C012 C 0.5477(4) 0.2838(8) 0.4587(5) 0.127(3) Uani 1 1 d . . . . .
H012 H 0.5852 0.3504 0.4720 0.152 Uiso 1 1 calc R U . . .
C013 C 0.1128(6) 0.8945(7) 0.1528(6) 0.163(4) Uani 1 1 d . . . . .
H01A H 0.1698 0.9148 0.1683 0.245 Uiso 1 1 calc R U . . .
H01B H 0.0761 0.9223 0.1892 0.245 Uiso 1 1 calc R U . . .
H01C H 0.0982 0.9389 0.1081 0.245 Uiso 1 1 calc R U . . .
C014 C 0.6677(4) 0.1679(10) 0.4016(5) 0.156(4) Uani 1 1 d . . . . .
H01D H 0.7016 0.1411 0.4436 0.234 Uiso 1 1 calc R U . . .
H01E H 0.6864 0.2517 0.3855 0.234 Uiso 1 1 calc R U . . .
H01F H 0.6725 0.1047 0.3636 0.234 Uiso 1 1 calc R U . . .
C015 C 0.4194(6) 1.0159(8) 0.2069(5) 0.158(3) Uani 1 1 d . . . . .
H01G H 0.3775 1.0400 0.1698 0.237 Uiso 1 1 calc R U . . .
H01H H 0.4669 0.9786 0.1848 0.237 Uiso 1 1 calc R U . . .
H01I H 0.4368 1.0921 0.2341 0.237 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 O004 1.433(4) . ?
S001 N005 1.656(4) . ?
S001 O008 1.426(4) . ?
S001 C00E 1.757(6) . ?
S002 O006 1.421(4) . ?
S002 O007 1.431(4) . ?
S002 N009 1.641(5) . ?
S002 C00J 1.765(6) . ?
O003 C00G 1.370(6) . ?
O003 C00K 1.419(7) . ?
N005 C00C 1.425(6) . ?
N005 C00N 1.473(7) . ?
N009 H009 0.8600 . ?
N009 C00B 1.419(6) . ?
N00A C00G 1.258(7) . ?
N00A C00N 1.457(7) . ?
C00B C00D 1.394(7) . ?
C00B C00I 1.384(7) . ?
C00C C00F 1.395(7) . ?
C00C C00H 1.389(7) . ?
C00D H00D 0.9300 . ?
C00D C00F 1.369(7) . ?
C00E C00T 1.366(8) . ?
C00E C010 1.368(8) . ?
C00F H00F 0.9300 . ?
C00G C00O 1.478(8) . ?
C00H H00H 0.9300 . ?
C00H C00I 1.360(7) . ?
C00I H00I 0.9300 . ?
C00J C00L 1.387(8) . ?
C00J C00R 1.375(8) . ?
C00K C00M 1.276(7) . ?
C00K C00N 1.525(7) . ?
C00L H00L 0.9300 . ?
C00L C00U 1.361(9) . ?
C00M H00A 0.9300 . ?
C00M H00B 0.9300 . ?
C00N H00N 0.9800 . ?
C00O C00Q 1.363(8) . ?
C00O C00V 1.385(8) . ?
C00P C00S 1.384(9) . ?
C00P C00U 1.403(9) . ?
C00P C013 1.515(10) . ?
C00Q H00Q 0.9300 . ?
C00Q C00Z 1.386(9) . ?
C00R H00R 0.9300 . ?
C00R C00S 1.378(9) . ?
C00S H00S 0.9300 . ?
C00T H00T 0.9300 . ?
C00T C00X 1.386(8) . ?
C00U H00U 0.9300 . ?
C00V H00V 0.9300 . ?
C00V C011 1.380(10) . ?
C00W C00X 1.348(9) . ?
C00W C012 1.381(10) . ?
C00W C014 1.524(9) . ?
C00X H00X 0.9300 . ?
C00Y C00Z 1.358(10) . ?
C00Y C011 1.371(10) . ?
C00Y C015 1.521(10) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C012 1.371(10) . ?
C011 H011 0.9300 . ?
C012 H012 0.9300 . ?
C013 H01A 0.9600 . ?
C013 H01B 0.9600 . ?
C013 H01C 0.9600 . ?
C014 H01D 0.9600 . ?
C014 H01E 0.9600 . ?
C014 H01F 0.9600 . ?
C015 H01G 0.9600 . ?
C015 H01H 0.9600 . ?
C015 H01I 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
O004 S001 N005 107.5(2) . . ?
O004 S001 C00E 108.2(3) . . ?
N005 S001 C00E 108.3(2) . . ?
O008 S001 O004 119.8(3) . . ?
O008 S001 N005 105.4(3) . . ?
O008 S001 C00E 107.2(2) . . ?
O006 S002 O007 120.7(3) . . ?
O006 S002 N009 107.1(3) . . ?
O006 S002 C00J 108.6(3) . . ?
O007 S002 N009 104.6(3) . . ?
O007 S002 C00J 108.4(3) . . ?
N009 S002 C00J 106.6(2) . . ?
C00G O003 C00K 105.5(4) . . ?
C00C N005 S001 117.6(3) . . ?
C00C N005 C00N 118.5(4) . . ?
C00N N005 S001 121.3(3) . . ?
S002 N009 H009 119.5 . . ?
C00B N009 S002 120.9(4) . . ?
C00B N009 H009 119.5 . . ?
C00G N00A C00N 106.4(5) . . ?
C00D C00B N009 119.0(5) . . ?
C00I C00B N009 121.0(5) . . ?
C00I C00B C00D 119.9(5) . . ?
C00F C00C N005 121.3(5) . . ?
C00H C00C N005 120.2(5) . . ?
C00H C00C C00F 118.5(5) . . ?
C00B C00D H00D 120.1 . . ?
C00F C00D C00B 119.8(5) . . ?
C00F C00D H00D 120.1 . . ?
C00T C00E S001 119.8(5) . . ?
C00T C00E C010 119.5(6) . . ?
C010 C00E S001 120.6(5) . . ?
C00C C00F H00F 119.8 . . ?
C00D C00F C00C 120.5(5) . . ?
C00D C00F H00F 119.8 . . ?
O003 C00G C00O 113.1(5) . . ?
N00A C00G O003 118.4(5) . . ?
N00A C00G C00O 128.5(5) . . ?
C00C C00H H00H 119.3 . . ?
C00I C00H C00C 121.5(5) . . ?
C00I C00H H00H 119.3 . . ?
C00B C00I H00I 120.2 . . ?
C00H C00I C00B 119.6(5) . . ?
C00H C00I H00I 120.2 . . ?
C00L C00J S002 120.3(5) . . ?
C00R C00J S002 119.5(5) . . ?
C00R C00J C00L 120.2(6) . . ?
O003 C00K C00N 104.6(5) . . ?
C00M C00K O003 121.8(5) . . ?
C00M C00K C00N 133.5(6) . . ?
C00J C00L H00L 120.1 . . ?
C00U C00L C00J 119.7(7) . . ?
C00U C00L H00L 120.1 . . ?
C00K C00M H00A 120.0 . . ?
C00K C00M H00B 120.0 . . ?
H00A C00M H00B 120.0 . . ?
N005 C00N C00K 110.8(5) . . ?
N005 C00N H00N 109.2 . . ?
N00A C00N N005 113.6(4) . . ?
N00A C00N C00K 104.9(5) . . ?
N00A C00N H00N 109.2 . . ?
C00K C00N H00N 109.2 . . ?
C00Q C00O C00G 122.8(5) . . ?
C00Q C00O C00V 118.4(6) . . ?
C00V C00O C00G 118.8(6) . . ?
C00S C00P C00U 117.0(7) . . ?
C00S C00P C013 122.2(8) . . ?
C00U C00P C013 120.8(8) . . ?
C00O C00Q H00Q 119.6 . . ?
C00O C00Q C00Z 120.8(6) . . ?
C00Z C00Q H00Q 119.6 . . ?
C00J C00R H00R 120.3 . . ?
C00J C00R C00S 119.4(6) . . ?
C00S C00R H00R 120.3 . . ?
C00P C00S H00S 119.0 . . ?
C00R C00S C00P 122.0(7) . . ?
C00R C00S H00S 119.0 . . ?
C00E C00T H00T 120.3 . . ?
C00E C00T C00X 119.4(6) . . ?
C00X C00T H00T 120.3 . . ?
C00L C00U C00P 121.7(7) . . ?
C00L C00U H00U 119.2 . . ?
C00P C00U H00U 119.2 . . ?
C00O C00V H00V 120.2 . . ?
C011 C00V C00O 119.5(7) . . ?
C011 C00V H00V 120.2 . . ?
C00X C00W C012 116.8(6) . . ?
C00X C00W C014 122.0(8) . . ?
C012 C00W C014 121.2(8) . . ?
C00T C00X H00X 118.7 . . ?
C00W C00X C00T 122.5(7) . . ?
C00W C00X H00X 118.7 . . ?
C00Z C00Y C011 117.5(7) . . ?
C00Z C00Y C015 121.5(8) . . ?
C011 C00Y C015 121.0(8) . . ?
C00Q C00Z H00Z 119.3 . . ?
C00Y C00Z C00Q 121.4(7) . . ?
C00Y C00Z H00Z 119.3 . . ?
C00E C010 H010 120.3 . . ?
C00E C010 C012 119.4(6) . . ?
C012 C010 H010 120.3 . . ?
C00V C011 H011 118.9 . . ?
C00Y C011 C00V 122.1(7) . . ?
C00Y C011 H011 118.9 . . ?
C00W C012 H012 118.9 . . ?
C010 C012 C00W 122.3(6) . . ?
C010 C012 H012 118.9 . . ?
C00P C013 H01A 109.5 . . ?
C00P C013 H01B 109.5 . . ?
C00P C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C00W C014 H01D 109.5 . . ?
C00W C014 H01E 109.5 . . ?
C00W C014 H01F 109.5 . . ?
H01D C014 H01E 109.5 . . ?
H01D C014 H01F 109.5 . . ?
H01E C014 H01F 109.5 . . ?
C00Y C015 H01G 109.5 . . ?
C00Y C015 H01H 109.5 . . ?
C00Y C015 H01I 109.5 . . ?
H01G C015 H01H 109.5 . . ?
H01G C015 H01I 109.5 . . ?
H01H C015 H01I 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
S001 N005 C00C C00F -94.2(5) . . . . ?
S001 N005 C00C C00H 88.6(5) . . . . ?
S001 N005 C00N N00A 96.4(5) . . . . ?
S001 N005 C00N C00K -145.9(4) . . . . ?
S001 C00E C00T C00X -178.3(5) . . . . ?
S001 C00E C010 C012 177.5(5) . . . . ?
S002 N009 C00B C00D -119.5(5) . . . . ?
S002 N009 C00B C00I 61.3(7) . . . . ?
S002 C00J C00L C00U 179.8(4) . . . . ?
S002 C00J C00R C00S 177.8(4) . . . . ?
O003 C00G C00O C00Q 12.6(8) . . . . ?
O003 C00G C00O C00V -168.3(5) . . . . ?
O003 C00K C00N N005 -125.0(5) . . . . ?
O003 C00K C00N N00A -2.1(6) . . . . ?
O004 S001 N005 C00C -43.3(4) . . . . ?
O004 S001 N005 C00N 155.5(4) . . . . ?
O004 S001 C00E C00T 5.5(5) . . . . ?
O004 S001 C00E C010 -172.1(5) . . . . ?
N005 S001 C00E C00T -110.8(5) . . . . ?
N005 S001 C00E C010 71.6(5) . . . . ?
N005 C00C C00F C00D -172.4(4) . . . . ?
N005 C00C C00H C00I 174.8(5) . . . . ?
O006 S002 N009 C00B -55.1(5) . . . . ?
O006 S002 C00J C00L 40.4(5) . . . . ?
O006 S002 C00J C00R -138.2(4) . . . . ?
O007 S002 N009 C00B 175.6(4) . . . . ?
O007 S002 C00J C00L 173.2(4) . . . . ?
O007 S002 C00J C00R -5.4(5) . . . . ?
O008 S001 N005 C00C -172.1(4) . . . . ?
O008 S001 N005 C00N 26.6(5) . . . . ?
O008 S001 C00E C00T 135.9(5) . . . . ?
O008 S001 C00E C010 -41.7(6) . . . . ?
N009 S002 C00J C00L -74.7(5) . . . . ?
N009 S002 C00J C00R 106.7(4) . . . . ?
N009 C00B C00D C00F 179.2(5) . . . . ?
N009 C00B C00I C00H -176.9(5) . . . . ?
N00A C00G C00O C00Q -169.1(6) . . . . ?
N00A C00G C00O C00V 10.0(9) . . . . ?
C00B C00D C00F C00C -2.9(8) . . . . ?
C00C N005 C00N N00A -64.7(6) . . . . ?
C00C N005 C00N C00K 53.0(6) . . . . ?
C00C C00H C00I C00B -1.8(8) . . . . ?
C00D C00B C00I C00H 3.9(8) . . . . ?
C00E S001 N005 C00C 73.4(4) . . . . ?
C00E S001 N005 C00N -87.9(4) . . . . ?
C00E C00T C00X C00W 0.5(10) . . . . ?
C00E C010 C012 C00W 1.1(11) . . . . ?
C00F C00C C00H C00I -2.6(8) . . . . ?
C00G O003 C00K C00M -178.3(6) . . . . ?
C00G O003 C00K C00N 2.9(5) . . . . ?
C00G N00A C00N N005 121.6(5) . . . . ?
C00G N00A C00N C00K 0.5(6) . . . . ?
C00G C00O C00Q C00Z -177.7(6) . . . . ?
C00G C00O C00V C011 176.7(7) . . . . ?
C00H C00C C00F C00D 4.9(7) . . . . ?
C00I C00B C00D C00F -1.5(8) . . . . ?
C00J S002 N009 C00B 61.0(5) . . . . ?
C00J C00L C00U C00P 2.9(9) . . . . ?
C00J C00R C00S C00P 1.9(9) . . . . ?
C00K O003 C00G N00A -3.0(7) . . . . ?
C00K O003 C00G C00O 175.4(5) . . . . ?
C00L C00J C00R C00S -0.8(8) . . . . ?
C00M C00K C00N N005 56.3(9) . . . . ?
C00M C00K C00N N00A 179.3(7) . . . . ?
C00N N005 C00C C00F 67.6(6) . . . . ?
C00N N005 C00C C00H -109.7(5) . . . . ?
C00N N00A C00G O003 1.6(7) . . . . ?
C00N N00A C00G C00O -176.6(5) . . . . ?
C00O C00Q C00Z C00Y -0.1(11) . . . . ?
C00O C00V C011 C00Y 2.0(13) . . . . ?
C00Q C00O C00V C011 -4.2(10) . . . . ?
C00R C00J C00L C00U -1.6(8) . . . . ?
C00S C00P C00U C00L -1.9(9) . . . . ?
C00T C00E C010 C012 -0.1(10) . . . . ?
C00U C00P C00S C00R -0.6(9) . . . . ?
C00V C00O C00Q C00Z 3.2(10) . . . . ?
C00X C00W C012 C010 -1.2(11) . . . . ?
C00Z C00Y C011 C00V 1.2(12) . . . . ?
C010 C00E C00T C00X -0.7(9) . . . . ?
C011 C00Y C00Z C00Q -2.1(11) . . . . ?
C012 C00W C00X C00T 0.4(11) . . . . ?
C013 C00P C00S C00R 179.9(6) . . . . ?
C013 C00P C00U C00L 177.6(6) . . . . ?
C014 C00W C00X C00T 178.5(6) . . . . ?
C014 C00W C012 C010 -179.3(6) . . . . ?
C015 C00Y C00Z C00Q 178.7(7) . . . . ?
C015 C00Y C011 C00V -179.7(8) . . . . ?

_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 4.773
_oxdiff_exptl_absorpt_empirical_full_min 0.357
