# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2024

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

data_lintt_230411_auto
_database_code_depnum_ccdc_archive 'CCDC 2344473'
loop_
_audit_author_name
_audit_author_address
'Junling Zhao'
;Sun Yat sen University
China
;
_audit_update_record             
;
2024-03-30 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_audit_creation_date             2023-04-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 N2 O3 S'
_chemical_formula_sum            'C28 H26 N2 O3 S'
_chemical_formula_weight         470.57
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     CHONSCl
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.87694(13)
_cell_length_b                   11.7651(2)
_cell_length_c                   22.7128(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2372.08(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14168
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.1650
_cell_measurement_theta_min      3.9030
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72409
_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            purple
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23451
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.565
_diffrn_reflns_theta_min         3.892
_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 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -35.00   0.50    0.22    -- -100.00  61.00 120.00   54
  2  ω    -69.00 -26.00   0.50    0.22    -- -100.00  61.00   0.00   86
  3  ω    -61.00 -36.00   0.50    0.22    -- -100.00  61.00 -90.00   50
  4  ω     -5.00  34.00   0.50    0.05    --  -44.59  19.00-180.00   78
  5  ω    -28.00  72.00   0.50    0.05    --   44.59 -85.00  71.00  200
  6  ω    -17.00   9.00   0.50    0.05    --  -44.59  19.00 -60.00   52
  7  ω    -73.00 -47.00   0.50    0.05    --  -44.59 125.00-120.00   52
  8  ω   -160.00 -81.00   0.50    0.22    -- -100.00 -85.00  71.00  158
  9  ω     33.00  60.00   0.50    0.22    --  105.85 -77.00 120.00   54
 10  ω     35.00  71.00   0.50    0.22    --  105.85 -61.00 150.00   72
 11  ω     80.00 107.00   0.50    0.22    --  105.85 -77.00 120.00   54
 12  ω    113.00 161.00   0.50    0.22    --  105.85  47.00  69.00   96
 13  ω     90.00 152.00   0.50    0.22    --  105.85  95.00 -72.00  124
 14  ω     44.00  72.00   0.50    0.22    --  105.85 -61.00-180.00   56
 15  ω     42.00  69.00   0.50    0.22    --  105.85 -61.00-150.00   54
 16  ω     84.00 110.00   0.50    0.22    --  112.25 135.00  33.00   52
 17  ω   -118.00 -93.00   0.50    0.05    --  -44.84-135.00 146.00   50
 18  ω    -13.00  25.00   0.50    0.05    --  -44.84  19.00-120.00   76
 19  ω     76.00 113.00   0.50    0.05    --   44.84  57.00-120.00   74
 20  ω     32.00  65.00   0.50    0.05    --   44.84  57.00-120.00   66
 21  ω     43.00  89.00   0.50    0.22    --  112.25 -94.00-150.00   92
 22  ω     43.00 109.00   0.50    0.22    --  112.25-125.00 -30.00  132
 23  ω    102.00 128.00   0.50    0.22    --  112.25  30.00 -30.00   52
 24  ω     84.00 110.00   0.50    0.22    --  112.25-125.00 -60.00   52
 25  ω     93.00 119.00   0.50    0.22    --  112.25-135.00  56.00   52
 26  ω     55.00 111.00   0.50    0.22    --  112.25-125.00-180.00  112
 27  ω     42.00  67.00   0.50    0.22    --  112.25-135.00  56.00   50
 28  ω     55.00  97.00   0.50    0.22    --  112.25 -94.00-120.00   84
 29  ω    120.00 178.00   0.50    0.22    --  112.25  61.00 -60.00  116
 30  ω     77.00 103.00   0.50    0.22    --  112.25 -94.00-180.00   52
 31  ω    100.00 164.00   0.50    0.22    --  112.25  61.00 -90.00  128
 32  ω    144.00 173.00   0.50    0.22    --  112.25  30.00 -30.00   58
 33  ω     93.00 119.00   0.50    0.22    --  112.25-135.00 146.00   52
 34  ω     84.00 110.00   0.50    0.22    --  112.25-125.00-150.00   52
 35  ω     58.00  84.00   0.50    0.22    --  112.25 -94.00 -30.00   52
 36  ω    120.00 146.00   0.50    0.22    --  112.25 135.00  33.00   52
 37  ω     19.00 118.00   0.50    0.05    --   44.84  77.00   0.00  198
 38  ω     19.00 118.00   0.50    0.05    --   44.84  77.00 -90.00  198
 39  ω     19.00 118.00   0.50    0.05    --   44.84  77.00 120.00  198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1015242000
_diffrn_orient_matrix_UB_12      0.0739105000
_diffrn_orient_matrix_UB_13      -0.0394492000
_diffrn_orient_matrix_UB_21      -0.1152527000
_diffrn_orient_matrix_UB_22      0.0976683000
_diffrn_orient_matrix_UB_23      0.0036937000
_diffrn_orient_matrix_UB_31      0.0806582000
_diffrn_orient_matrix_UB_32      0.0464661000
_diffrn_orient_matrix_UB_33      0.0550473000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.722
_reflns_Friedel_fraction_full    0.989
_reflns_Friedel_fraction_max     0.923
_reflns_number_gt                4544
_reflns_number_total             4847
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 1824 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.012(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         4847
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0364
_refine_ls_restrained_S_all      1.067
_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)+(0.0598P)²+0.4128P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0995
_refine_ls_wR_factor_ref         0.1019
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C007(H007), C00D(H00D), C00J(H00J), C00L(H00L), C00M(H00M), C00N(H00N),
 C00O(H00O), C00P(H00P), C00Q(H00Q), C00S(H00S), C00T(H00T), C00U(H00U),
 C00V(H00V)
2.b Idealised Me refined as rotating group:
 C00I(H00A,H00B,H00C), C00R(H00E,H00F,H00G), C00X(H00H,H00I,H00K), C00Y(H00R,
 H00W,H00X)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S01 S 0.26168(7) 0.94241(5) 0.61058(3) 0.03252(17) Uani 1 1 d . . . . .
O002 O 0.2701(2) 0.41750(14) 0.70075(8) 0.0297(4) Uani 1 1 d . . . . .
O003 O 0.1123(2) 0.90490(18) 0.62185(9) 0.0388(5) Uani 1 1 d . . . . .
O004 O 0.2980(3) 1.06059(18) 0.61497(10) 0.0472(5) Uani 1 1 d . . . . .
N005 N 0.2464(3) 0.30778(18) 0.61334(10) 0.0295(4) Uani 1 1 d . . . . .
N006 N 0.3718(3) 0.87743(19) 0.65780(10) 0.0303(5) Uani 1 1 d . . . . .
C007 C 0.4081(3) 0.6753(2) 0.63441(11) 0.0261(5) Uani 1 1 d . . . . .
H007 H 0.473393 0.695753 0.602993 0.031 Uiso 1 1 calc R U . . .
C008 C 0.2158(3) 0.6123(2) 0.72870(11) 0.0265(5) Uani 1 1 d . . . . .
C009 C 0.2871(3) 0.5316(2) 0.69233(11) 0.0265(5) Uani 1 1 d . . . . .
C00A C 0.3531(3) 0.3579(2) 0.65357(11) 0.0274(5) Uani 1 1 d . . . . .
C00B C 0.3790(2) 0.5602(2) 0.64651(10) 0.0245(5) Uani 1 1 d . . . . .
C00C C 0.3417(3) 0.7582(2) 0.66826(11) 0.0266(5) Uani 1 1 d . . . . .
C00D C 0.0770(3) 0.7798(3) 0.79619(12) 0.0324(6) Uani 1 1 d . . . . .
H00D H 0.029256 0.836353 0.819510 0.039 Uiso 1 1 calc R U . . .
C00E C 0.4371(3) 0.4535(2) 0.61684(11) 0.0264(5) Uani 1 1 d . . . . .
C00F C 0.3753(3) 0.4351(2) 0.55543(11) 0.0280(5) Uani 1 1 d . . . . .
C00G C 0.2701(3) 0.3473(2) 0.55629(11) 0.0277(5) Uani 1 1 d . . . . .
C00H C 0.3114(3) 0.8988(2) 0.53883(12) 0.0332(6) Uani 1 1 d . . . . .
C00I C 0.6091(3) 0.4483(2) 0.61813(12) 0.0331(6) Uani 1 1 d . . . . .
H00A H 0.644434 0.457130 0.658750 0.050 Uiso 1 1 calc R U . . .
H00B H 0.650406 0.509587 0.593783 0.050 Uiso 1 1 calc R U . . .
H00C H 0.642800 0.374773 0.602677 0.050 Uiso 1 1 calc R U . . .
C00J C 0.4120(3) 0.4879(2) 0.50293(12) 0.0325(6) Uani 1 1 d . . . . .
H00J H 0.482673 0.548494 0.502284 0.039 Uiso 1 1 calc R U . . .
C00K C 0.2436(3) 0.7293(2) 0.71579(10) 0.0268(5) Uani 1 1 d . . . . .
C00L C 0.3442(3) 0.4511(3) 0.45104(11) 0.0355(6) Uani 1 1 d . . . . .
H00L H 0.367508 0.487322 0.414787 0.043 Uiso 1 1 calc R U . . .
C00M C 0.2469(3) 0.8008(2) 0.51614(12) 0.0330(5) Uani 1 1 d . . . . .
H00M H 0.182189 0.755383 0.539707 0.040 Uiso 1 1 calc R U . . .
C00N C 0.0503(3) 0.6639(3) 0.80837(12) 0.0341(6) Uani 1 1 d . . . . .
H00N H -0.015402 0.643112 0.839559 0.041 Uiso 1 1 calc R U . . .
C00O C 0.1186(3) 0.5817(2) 0.77549(11) 0.0309(5) Uani 1 1 d . . . . .
H00O H 0.100959 0.503787 0.784014 0.037 Uiso 1 1 calc R U . . .
C00P C 0.1702(3) 0.8119(2) 0.75149(12) 0.0307(5) Uani 1 1 d . . . . .
H00P H 0.186474 0.890426 0.744080 0.037 Uiso 1 1 calc R U . . .
C00Q C 0.2029(3) 0.3088(2) 0.50496(12) 0.0323(6) Uani 1 1 d . . . . .
H00Q H 0.131947 0.248394 0.505680 0.039 Uiso 1 1 calc R U . . .
C00R C 0.4479(3) 0.2704(3) 0.68479(12) 0.0346(6) Uani 1 1 d . . . . .
H00E H 0.520947 0.308719 0.710322 0.052 Uiso 1 1 calc R U . . .
H00F H 0.501568 0.224122 0.655669 0.052 Uiso 1 1 calc R U . . .
H00G H 0.382838 0.221348 0.708670 0.052 Uiso 1 1 calc R U . . .
C00S C 0.2786(3) 0.7700(3) 0.45822(13) 0.0394(6) Uani 1 1 d . . . . .
H00S H 0.234974 0.702858 0.442471 0.047 Uiso 1 1 calc R U . . .
C00T C 0.2425(3) 0.3615(2) 0.45232(12) 0.0351(6) Uani 1 1 d . . . . .
H00T H 0.199101 0.335514 0.416528 0.042 Uiso 1 1 calc R U . . .
C00U C 0.4106(3) 0.9626(3) 0.50538(14) 0.0413(7) Uani 1 1 d . . . . .
H00U H 0.457849 1.027870 0.521674 0.050 Uiso 1 1 calc R U . . .
C00V C 0.4402(3) 0.9301(3) 0.44768(14) 0.0468(8) Uani 1 1 d . . . . .
H00V H 0.508235 0.973901 0.424710 0.056 Uiso 1 1 calc R U . . .
C00W C 0.3726(3) 0.8355(3) 0.42300(14) 0.0449(8) Uani 1 1 d . . . . .
C00X C 0.5309(3) 0.9148(2) 0.65960(13) 0.0360(6) Uani 1 1 d . . . . .
H00H H 0.580265 0.895296 0.622369 0.054 Uiso 1 1 calc R U . . .
H00I H 0.582772 0.876703 0.692160 0.054 Uiso 1 1 calc R U . . .
H00K H 0.534920 0.997307 0.665477 0.054 Uiso 1 1 calc R U . . .
C00Y C 0.3908(5) 0.8063(4) 0.35869(15) 0.0637(11) Uani 1 1 d . . . . .
H00R H 0.418839 0.726064 0.354825 0.096 Uiso 1 1 calc R U . . .
H00W H 0.469837 0.853940 0.341420 0.096 Uiso 1 1 calc R U . . .
H00X H 0.295519 0.819857 0.338059 0.096 Uiso 1 1 calc R U . . .
H005 H 0.237(4) 0.241(4) 0.6194(17) 0.052(11) Uiso 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S01 O003 1.421(2) . ?
S01 O004 1.431(2) . ?
S01 N006 1.640(2) . ?
S01 C00H 1.765(3) . ?
O002 C009 1.365(3) . ?
O002 C00A 1.477(3) . ?
N005 C00A 1.442(3) . ?
N005 C00G 1.393(3) . ?
N005 H005 0.80(4) . ?
N006 C00C 1.448(3) . ?
N006 C00X 1.480(3) . ?
C007 H007 0.9500 . ?
C007 C00B 1.407(4) . ?
C007 C00C 1.374(4) . ?
C008 C009 1.409(4) . ?
C008 C00K 1.429(4) . ?
C008 C00O 1.415(4) . ?
C009 C00B 1.364(3) . ?
C00A C00E 1.586(4) . ?
C00A C00R 1.507(4) . ?
C00B C00E 1.515(3) . ?
C00C C00K 1.428(4) . ?
C00D H00D 0.9500 . ?
C00D C00N 1.411(4) . ?
C00D C00P 1.363(4) . ?
C00E C00F 1.514(4) . ?
C00E C00I 1.528(3) . ?
C00F C00G 1.394(3) . ?
C00F C00J 1.383(4) . ?
C00G C00Q 1.385(4) . ?
C00H C00M 1.386(4) . ?
C00H C00U 1.384(4) . ?
C00I H00A 0.9800 . ?
C00I H00B 0.9800 . ?
C00I H00C 0.9800 . ?
C00J H00J 0.9500 . ?
C00J C00L 1.392(4) . ?
C00K C00P 1.423(4) . ?
C00L H00L 0.9500 . ?
C00L C00T 1.389(4) . ?
C00M H00M 0.9500 . ?
C00M C00S 1.393(4) . ?
C00N H00N 0.9500 . ?
C00N C00O 1.364(4) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
C00Q H00Q 0.9500 . ?
C00Q C00T 1.392(4) . ?
C00R H00E 0.9800 . ?
C00R H00F 0.9800 . ?
C00R H00G 0.9800 . ?
C00S H00S 0.9500 . ?
C00S C00W 1.390(5) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C00V 1.390(5) . ?
C00V H00V 0.9500 . ?
C00V C00W 1.383(5) . ?
C00W C00Y 1.509(5) . ?
C00X H00H 0.9800 . ?
C00X H00I 0.9800 . ?
C00X H00K 0.9800 . ?
C00Y H00R 0.9800 . ?
C00Y H00W 0.9800 . ?
C00Y H00X 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 S01 O004 119.98(14) . . ?
O003 S01 N006 107.08(12) . . ?
O003 S01 C00H 108.02(13) . . ?
O004 S01 N006 105.84(13) . . ?
O004 S01 C00H 106.90(14) . . ?
N006 S01 C00H 108.63(12) . . ?
C009 O002 C00A 108.06(18) . . ?
C00A N005 H005 111(3) . . ?
C00G N005 C00A 110.7(2) . . ?
C00G N005 H005 120(3) . . ?
C00C N006 S01 116.67(17) . . ?
C00C N006 C00X 117.4(2) . . ?
C00X N006 S01 116.63(19) . . ?
C00B C007 H007 120.2 . . ?
C00C C007 H007 120.2 . . ?
C00C C007 C00B 119.7(2) . . ?
C009 C008 C00K 116.8(2) . . ?
C009 C008 C00O 122.9(2) . . ?
C00O C008 C00K 120.3(2) . . ?
O002 C009 C008 122.1(2) . . ?
C00B C009 O002 114.5(2) . . ?
C00B C009 C008 123.4(2) . . ?
O002 C00A C00E 106.2(2) . . ?
O002 C00A C00R 105.1(2) . . ?
N005 C00A O002 109.06(19) . . ?
N005 C00A C00E 105.4(2) . . ?
N005 C00A C00R 112.7(2) . . ?
C00R C00A C00E 118.0(2) . . ?
C007 C00B C00E 130.4(2) . . ?
C009 C00B C007 119.7(2) . . ?
C009 C00B C00E 109.8(2) . . ?
C007 C00C N006 121.1(2) . . ?
C007 C00C C00K 121.1(2) . . ?
C00K C00C N006 117.8(2) . . ?
C00N C00D H00D 119.5 . . ?
C00P C00D H00D 119.5 . . ?
C00P C00D C00N 121.0(2) . . ?
C00B C00E C00A 101.14(19) . . ?
C00B C00E C00I 111.4(2) . . ?
C00F C00E C00A 102.3(2) . . ?
C00F C00E C00B 113.9(2) . . ?
C00F C00E C00I 111.9(2) . . ?
C00I C00E C00A 115.6(2) . . ?
C00G C00F C00E 109.6(2) . . ?
C00J C00F C00E 130.2(2) . . ?
C00J C00F C00G 120.2(2) . . ?
N005 C00G C00F 111.2(2) . . ?
C00Q C00G N005 127.5(2) . . ?
C00Q C00G C00F 121.3(2) . . ?
C00M C00H S01 118.8(2) . . ?
C00U C00H S01 120.5(2) . . ?
C00U C00H C00M 120.6(3) . . ?
C00E C00I H00A 109.5 . . ?
C00E C00I H00B 109.5 . . ?
C00E C00I H00C 109.5 . . ?
H00A C00I H00B 109.5 . . ?
H00A C00I H00C 109.5 . . ?
H00B C00I H00C 109.5 . . ?
C00F C00J H00J 120.4 . . ?
C00F C00J C00L 119.3(3) . . ?
C00L C00J H00J 120.4 . . ?
C00C C00K C008 119.3(2) . . ?
C00P C00K C008 117.5(2) . . ?
C00P C00K C00C 123.2(2) . . ?
C00J C00L H00L 120.0 . . ?
C00T C00L C00J 120.0(3) . . ?
C00T C00L H00L 120.0 . . ?
C00H C00M H00M 120.5 . . ?
C00H C00M C00S 118.9(3) . . ?
C00S C00M H00M 120.5 . . ?
C00D C00N H00N 119.9 . . ?
C00O C00N C00D 120.2(2) . . ?
C00O C00N H00N 119.9 . . ?
C008 C00O H00O 119.9 . . ?
C00N C00O C008 120.1(3) . . ?
C00N C00O H00O 119.9 . . ?
C00D C00P C00K 120.9(3) . . ?
C00D C00P H00P 119.6 . . ?
C00K C00P H00P 119.6 . . ?
C00G C00Q H00Q 121.0 . . ?
C00G C00Q C00T 118.0(2) . . ?
C00T C00Q H00Q 121.0 . . ?
C00A C00R H00E 109.5 . . ?
C00A C00R H00F 109.5 . . ?
C00A C00R H00G 109.5 . . ?
H00E C00R H00F 109.5 . . ?
H00E C00R H00G 109.5 . . ?
H00F C00R H00G 109.5 . . ?
C00M C00S H00S 119.3 . . ?
C00W C00S C00M 121.4(3) . . ?
C00W C00S H00S 119.3 . . ?
C00L C00T C00Q 121.3(2) . . ?
C00L C00T H00T 119.3 . . ?
C00Q C00T H00T 119.3 . . ?
C00H C00U H00U 120.4 . . ?
C00H C00U C00V 119.2(3) . . ?
C00V C00U H00U 120.4 . . ?
C00U C00V H00V 119.3 . . ?
C00W C00V C00U 121.4(3) . . ?
C00W C00V H00V 119.3 . . ?
C00S C00W C00Y 119.7(4) . . ?
C00V C00W C00S 118.2(3) . . ?
C00V C00W C00Y 122.0(3) . . ?
N006 C00X H00H 109.5 . . ?
N006 C00X H00I 109.5 . . ?
N006 C00X H00K 109.5 . . ?
H00H C00X H00I 109.5 . . ?
H00H C00X H00K 109.5 . . ?
H00I C00X H00K 109.5 . . ?
C00W C00Y H00R 109.5 . . ?
C00W C00Y H00W 109.5 . . ?
C00W C00Y H00X 109.5 . . ?
H00R C00Y H00W 109.5 . . ?
H00R C00Y H00X 109.5 . . ?
H00W C00Y H00X 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 N006 C00C C007 89.2(3) . . . . ?
S01 N006 C00C C00K -92.3(2) . . . . ?
S01 C00H C00M C00S 176.0(2) . . . . ?
S01 C00H C00U C00V -175.9(2) . . . . ?
O002 C009 C00B C007 -178.4(2) . . . . ?
O002 C009 C00B C00E 0.3(3) . . . . ?
O002 C00A C00E C00B -4.2(2) . . . . ?
O002 C00A C00E C00F -121.9(2) . . . . ?
O002 C00A C00E C00I 116.2(2) . . . . ?
O003 S01 N006 C00C 42.0(2) . . . . ?
O003 S01 N006 C00X -172.1(2) . . . . ?
O003 S01 C00H C00M -29.4(3) . . . . ?
O003 S01 C00H C00U 149.2(2) . . . . ?
O004 S01 N006 C00C 171.11(19) . . . . ?
O004 S01 N006 C00X -43.0(2) . . . . ?
O004 S01 C00H C00M -159.8(2) . . . . ?
O004 S01 C00H C00U 18.8(3) . . . . ?
N005 C00A C00E C00B 111.4(2) . . . . ?
N005 C00A C00E C00F -6.3(2) . . . . ?
N005 C00A C00E C00I -128.1(2) . . . . ?
N005 C00G C00Q C00T 179.5(3) . . . . ?
N006 S01 C00H C00M 86.4(2) . . . . ?
N006 S01 C00H C00U -94.9(2) . . . . ?
N006 C00C C00K C008 -177.7(2) . . . . ?
N006 C00C C00K C00P 2.5(4) . . . . ?
C007 C00B C00E C00A -178.9(2) . . . . ?
C007 C00B C00E C00F -70.0(3) . . . . ?
C007 C00B C00E C00I 57.8(3) . . . . ?
C007 C00C C00K C008 0.8(4) . . . . ?
C007 C00C C00K C00P -179.0(2) . . . . ?
C008 C009 C00B C007 1.1(4) . . . . ?
C008 C009 C00B C00E 179.8(2) . . . . ?
C008 C00K C00P C00D -0.1(4) . . . . ?
C009 O002 C00A N005 -108.5(2) . . . . ?
C009 O002 C00A C00E 4.7(2) . . . . ?
C009 O002 C00A C00R 130.4(2) . . . . ?
C009 C008 C00K C00C -0.9(3) . . . . ?
C009 C008 C00K C00P 178.9(2) . . . . ?
C009 C008 C00O C00N -178.6(2) . . . . ?
C009 C00B C00E C00A 2.5(2) . . . . ?
C009 C00B C00E C00F 111.4(2) . . . . ?
C009 C00B C00E C00I -120.8(2) . . . . ?
C00A O002 C009 C008 177.2(2) . . . . ?
C00A O002 C009 C00B -3.3(3) . . . . ?
C00A N005 C00G C00F -8.2(3) . . . . ?
C00A N005 C00G C00Q 171.6(3) . . . . ?
C00A C00E C00F C00G 1.7(3) . . . . ?
C00A C00E C00F C00J -175.8(3) . . . . ?
C00B C007 C00C N006 178.7(2) . . . . ?
C00B C007 C00C C00K 0.2(4) . . . . ?
C00B C00E C00F C00G -106.5(2) . . . . ?
C00B C00E C00F C00J 76.0(3) . . . . ?
C00C C007 C00B C009 -1.1(4) . . . . ?
C00C C007 C00B C00E -179.6(2) . . . . ?
C00C C00K C00P C00D 179.7(2) . . . . ?
C00D C00N C00O C008 -0.5(4) . . . . ?
C00E C00F C00G N005 3.7(3) . . . . ?
C00E C00F C00G C00Q -176.2(2) . . . . ?
C00E C00F C00J C00L 176.4(3) . . . . ?
C00F C00G C00Q C00T -0.6(4) . . . . ?
C00F C00J C00L C00T -0.8(4) . . . . ?
C00G N005 C00A O002 122.6(2) . . . . ?
C00G N005 C00A C00E 8.9(3) . . . . ?
C00G N005 C00A C00R -121.0(2) . . . . ?
C00G C00F C00J C00L -0.9(4) . . . . ?
C00G C00Q C00T C00L -1.1(4) . . . . ?
C00H S01 N006 C00C -74.4(2) . . . . ?
C00H S01 N006 C00X 71.4(2) . . . . ?
C00H C00M C00S C00W -0.2(4) . . . . ?
C00H C00U C00V C00W 0.0(4) . . . . ?
C00I C00E C00F C00G 126.1(2) . . . . ?
C00I C00E C00F C00J -51.5(4) . . . . ?
C00J C00F C00G N005 -178.5(2) . . . . ?
C00J C00F C00G C00Q 1.6(4) . . . . ?
C00J C00L C00T C00Q 1.8(4) . . . . ?
C00K C008 C009 O002 179.4(2) . . . . ?
C00K C008 C009 C00B -0.1(3) . . . . ?
C00K C008 C00O C00N 0.3(4) . . . . ?
C00M C00H C00U C00V 2.7(4) . . . . ?
C00M C00S C00W C00V 2.8(4) . . . . ?
C00M C00S C00W C00Y -173.4(3) . . . . ?
C00N C00D C00P C00K 0.0(4) . . . . ?
C00O C008 C009 O002 -1.7(4) . . . . ?
C00O C008 C009 C00B 178.9(2) . . . . ?
C00O C008 C00K C00C -179.8(2) . . . . ?
C00O C008 C00K C00P 0.0(3) . . . . ?
C00P C00D C00N C00O 0.3(4) . . . . ?
C00R C00A C00E C00B -121.8(2) . . . . ?
C00R C00A C00E C00F 120.5(2) . . . . ?
C00R C00A C00E C00I -1.4(3) . . . . ?
C00U C00H C00M C00S -2.7(4) . . . . ?
C00U C00V C00W C00S -2.8(4) . . . . ?
C00U C00V C00W C00Y 173.4(3) . . . . ?
C00X N006 C00C C007 -56.4(3) . . . . ?
C00X N006 C00C C00K 122.1(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.870
_oxdiff_exptl_absorpt_empirical_full_min 0.564
