# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_2PtzO-5C
_database_code_depnum_ccdc_archive 'CCDC 2088010'
loop_
_audit_author_name
_audit_author_address
'Zhen jiang Liu'
;Tianjin University
China
;
_audit_update_record             
;
2021-06-04 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2021-03-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H26 N2 O4 S2'
_chemical_formula_sum            'C29 H26 N2 O4 S2'
_chemical_formula_weight         530.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C29 H26 S2 N2'
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           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   16.30200(10)
_cell_length_b                   11.87010(10)
_cell_length_c                   26.10810(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5052.08(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    46775
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.3760
_cell_measurement_theta_min      4.1180
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.237
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_av_unetI/netI     0.0066
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            84902
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.324
_diffrn_reflns_theta_min         4.339
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1975
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  19.00   1.00    2.98    --   34.00  98.00 -74.46   25
  2  ω      0.00  25.00   1.00    2.98    --   38.00  91.00  35.02   25
  3  ω    -92.00  -2.00   1.00    2.98    --  -41.12 125.00  30.00   90
  4  ω   -115.00 -17.00   1.00    2.98    --  -41.12 -37.00  30.00   98
  5  ω   -113.00 -15.00   1.00    2.98    --  -41.12 -57.00 -90.00   98
  6  ω   -113.00 -13.00   1.00    2.98    --  -41.12 -57.00 150.00  100
  7  ω     23.00  93.00   1.00    2.98    --   41.12-125.00 -60.00   70
  8  ω     11.00  36.00   1.00    2.98    --   46.00  84.00 137.00   25
  9  ω     11.00  36.00   1.00    2.98    --   46.00  84.00 -78.62   25
 10  ω     17.00  44.00   1.00    2.98    --   50.00  81.00 -21.72   27
 11  ω     16.00  41.00   1.00    2.98    --   50.00  81.00-120.79   25
 12  ω     17.00  42.00   1.00    2.98    --   50.00  80.00 139.59   25
 13  ω     16.00  41.00   1.00    2.98    --   50.00  81.00  52.90   25
 14  ω     33.00  67.00   1.00    2.98    --   66.00  77.00  14.94   34
 15  ω     35.00  61.00   1.00    2.98    --   66.00  76.00 150.20   26
 16  ω     33.00  58.00   1.00    2.98    --   66.00  77.00  -9.07   25
 17  ω     34.00  60.00   1.00    2.98    --   66.00  76.00  48.67   26
 18  ω     98.00 128.00   1.00    2.98    --   66.00  76.00  48.67   30
 19  ω    101.00 142.00   1.00    2.98    --   66.00  77.00  -9.07   41
 20  ω     34.00  59.00   1.00    2.98    --   66.00  77.00 173.49   25
 21  ω     33.00  61.00   1.00    2.98    --   66.00  77.00 -61.63   28
 22  ω    104.00 142.00   1.00    2.98    --   66.00  76.00 150.20   38
 23  ω     91.00 142.00   1.00    2.98    --   66.00  77.00 -61.63   51
 24  ω     34.00  68.00   1.00    2.98    --   66.00  76.00-155.10   34
 25  ω     37.00  63.00   1.00    2.98    --   70.00  77.00  67.93   26
 26  ω     37.00 129.00   1.00    2.98    --   70.00  77.00 108.37   92
 27  ω     37.00  72.00   1.00    2.98    --   70.00  77.00 -95.02   35
 28  ω     37.00  85.00   1.00    2.98    --   70.00  77.00-128.34   48
 29  ω     73.00 164.00   1.00   11.91    --  105.32  77.00 -60.00   91
 30  ω     84.00 109.00   1.00   11.91    --  105.32 -94.00   0.00   25
 31  ω     32.00 117.00   1.00   11.91    --  105.32-125.00 -90.00   85
 32  ω     77.00 107.00   1.00   11.91    --  105.32  61.00 150.00   30
 33  ω     30.00 137.00   1.00   11.91    --  105.32 -77.00 -90.00  107
 34  ω     73.00 177.00   1.00   11.91    --  105.32  77.00 -30.00  104
 35  ω     77.00 116.00   1.00   11.91    --  105.32  61.00  60.00   39
 36  ω     76.00 102.00   1.00   11.91    --  105.32  61.00 -60.00   26
 37  ω    108.00 175.00   1.00   11.91    --  105.32  77.00 -90.00   67
 38  ω     73.00  99.00   1.00   11.91    --  105.32  77.00 -90.00   26
 39  ω     73.00 168.00   1.00   11.91    --  105.32  77.00-180.00   95
 40  ω    110.00 177.00   1.00   11.91    --  105.32  77.00 120.00   67
 41  ω     73.00  98.00   1.00   11.91    --  105.32  77.00 120.00   25
 42  ω     76.00 170.00   1.00   11.91    --  105.32  61.00  30.00   94
 43  ω     73.00 167.00   1.00   11.91    --  105.32  77.00 150.00   94
 44  ω     73.00 153.00   1.00   11.91    --  105.32  77.00-150.00   80
 45  ω     90.00 117.00   1.00   11.91    --  105.32-125.00 150.00   27
 46  ω     76.00 102.00   1.00   11.91    --  105.32  61.00   0.00   26
 47  ω     73.00  99.00   1.00   11.91    --  105.32  77.00  30.00   26
 48  ω     73.00 122.00   1.00   11.91    --  105.32  77.00   0.00   49
 49  ω     37.00 138.00   1.00   11.91    --  105.32 -77.00  60.00  101
 50  ω     73.00 172.00   1.00   11.91    --  105.32  77.00  90.00   99
 51  ω     73.00 176.00   1.00   11.91    --  105.32  77.00-120.00  103
 52  ω     73.00 161.00   1.00   11.91    --  105.32  77.00  60.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0323358000
_diffrn_orient_matrix_UB_12      0.1174587000
_diffrn_orient_matrix_UB_13      -0.0149167000
_diffrn_orient_matrix_UB_21      0.0309111000
_diffrn_orient_matrix_UB_22      -0.0476470000
_diffrn_orient_matrix_UB_23      -0.0513811000
_diffrn_orient_matrix_UB_31      -0.0832251000
_diffrn_orient_matrix_UB_32      0.0279526000
_diffrn_orient_matrix_UB_33      -0.0248935000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4811
_reflns_number_total             5079
_reflns_odcompleteness_completeness 99.92
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.290
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         5066
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0451
_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)+(0.0641P)²+1.7644P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1239
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S -0.03739(2) 0.60662(4) 0.73217(2) 0.05300(15) Uani 1 1 d . . . . .
S002 S 0.65020(4) 0.30127(5) 0.49167(2) 0.07538(19) Uani 1 1 d . . . . .
N003 N 0.49255(9) 0.29925(12) 0.55213(5) 0.0491(3) Uani 1 1 d . . . . .
O004 O -0.05342(10) 0.51333(15) 0.76577(6) 0.0758(4) Uani 1 1 d . . . . .
N005 N 0.11443(9) 0.49849(12) 0.69303(6) 0.0524(3) Uani 1 1 d . . . . .
O006 O -0.09428(8) 0.69866(15) 0.73369(7) 0.0758(5) Uani 1 1 d . . . . .
O007 O 0.66398(12) 0.18166(14) 0.49359(8) 0.0924(6) Uani 1 1 d . . . . .
C008 C 0.12659(10) 0.58681(15) 0.72713(6) 0.0464(4) Uani 1 1 d . . . . .
C009 C 0.06099(10) 0.65495(15) 0.74310(7) 0.0467(4) Uani 1 1 d . . . . .
C00A C 0.04834(11) 0.49956(14) 0.65851(7) 0.0520(4) Uani 1 1 d . . . . .
C00B C -0.02497(10) 0.55658(15) 0.67004(7) 0.0514(4) Uani 1 1 d . . . . .
C00C C 0.56187(11) 0.33645(15) 0.57821(7) 0.0509(4) Uani 1 1 d . . . . .
C00D C 0.41860(12) 0.27130(16) 0.58197(8) 0.0546(4) Uani 1 1 d . . . . .
C00E C 0.48480(13) 0.31209(15) 0.49907(7) 0.0550(4) Uani 1 1 d . . . . .
C00F C 0.20447(11) 0.61628(18) 0.74685(7) 0.0573(5) Uani 1 1 d . . . . .
C00G C 0.29901(12) 0.34428(16) 0.63368(8) 0.0558(4) Uani 1 1 d . . . . .
C00H C 0.18011(13) 0.41441(17) 0.68561(9) 0.0609(5) Uani 1 1 d . . . . .
C00I C 0.07187(12) 0.75141(18) 0.77202(8) 0.0580(5) Uani 1 1 d . . . . .
O00J O 0.71032(13) 0.36689(19) 0.46478(9) 0.1162(8) Uani 1 1 d . . . . .
C00K C 0.63757(12) 0.35123(17) 0.55365(9) 0.0623(5) Uani 1 1 d . . . . .
C00L C 0.36655(13) 0.37356(17) 0.59617(9) 0.0604(5) Uani 1 1 d . . . . .
C00M C -0.08715(13) 0.57031(18) 0.63430(9) 0.0648(5) Uani 1 1 d . . . . .
C00N C 0.55875(15) 0.36287(19) 0.63059(8) 0.0650(5) Uani 1 1 d . . . . .
C00O C 0.14900(13) 0.7794(2) 0.78906(9) 0.0687(5) Uani 1 1 d . . . . .
C00P C 0.55371(15) 0.32527(16) 0.46751(8) 0.0654(5) Uani 1 1 d . . . . .
C00Q C 0.21371(12) 0.7100(2) 0.77735(8) 0.0647(5) Uani 1 1 d . . . . .
C00R C 0.24761(14) 0.44666(18) 0.64757(10) 0.0655(5) Uani 1 1 d . . . . .
C00S C 0.05305(16) 0.44832(18) 0.61070(9) 0.0684(5) Uani 1 1 d . . . . .
C00T C -0.07892(17) 0.5225(2) 0.58665(10) 0.0786(7) Uani 1 1 d . . . . .
C00U C -0.00952(19) 0.4598(2) 0.57595(10) 0.0805(7) Uani 1 1 d . . . . .
C00V C 0.40780(18) 0.3136(2) 0.47513(10) 0.0749(6) Uani 1 1 d . . . . .
C00W C 0.6266(2) 0.4057(2) 0.65515(11) 0.0864(8) Uani 1 1 d . . . . .
C00X C 0.70495(16) 0.3961(2) 0.57914(15) 0.0895(8) Uani 1 1 d . . . . .
C00Y C 0.5448(3) 0.3467(2) 0.41490(10) 0.0944(10) Uani 1 1 d . . . . .
C00Z C 0.6990(2) 0.4244(3) 0.62982(16) 0.1026(11) Uani 1 1 d . . . . .
C010 C 0.4694(4) 0.3515(3) 0.39312(12) 0.1178(15) Uani 1 1 d . . . . .
C011 C 0.4019(3) 0.3325(3) 0.42305(13) 0.1045(12) Uani 1 1 d . . . . .
H00E H 0.1520(12) 0.3519(18) 0.6711(7) 0.048(5) Uiso 1 1 d . . . . .
H00F H 0.2470(16) 0.5714(19) 0.7371(8) 0.064(6) Uiso 1 1 d . . . . .
H00Q H 0.2690(14) 0.7291(19) 0.7903(8) 0.067(6) Uiso 1 1 d . . . . .
H00G H 0.2051(17) 0.398(2) 0.7202(10) 0.083(8) Uiso 1 1 d . . . . .
H00C H 0.2636(16) 0.284(2) 0.6199(10) 0.082(7) Uiso 1 1 d . . . . .
H00A H 0.3877(14) 0.216(2) 0.5628(9) 0.070(6) Uiso 1 1 d . . . . .
H00M H -0.1343(15) 0.614(2) 0.6439(9) 0.074(7) Uiso 1 1 d . . . . .
H00B H 0.4384(12) 0.2297(18) 0.6139(8) 0.057(5) Uiso 1 1 d . . . . .
H00D H 0.3234(14) 0.312(2) 0.6657(9) 0.074(7) Uiso 1 1 d . . . . .
H00K H 0.2242(15) 0.471(2) 0.6175(10) 0.077(7) Uiso 1 1 d . . . . .
H00H H 0.3443(15) 0.405(2) 0.5669(10) 0.071(7) Uiso 1 1 d . . . . .
H00I H 0.0236(16) 0.796(2) 0.7811(9) 0.078(7) Uiso 1 1 d . . . . .
H00J H 0.4008(15) 0.435(2) 0.6103(9) 0.079(7) Uiso 1 1 d . . . . .
H00O H 0.1574(16) 0.848(3) 0.8111(11) 0.093(8) Uiso 1 1 d . . . . .
H00L H 0.2817(16) 0.513(2) 0.6601(10) 0.091(8) Uiso 1 1 d . . . . .
H00S H 0.1008(17) 0.409(2) 0.5995(10) 0.083(8) Uiso 1 1 d . . . . .
H00X H 0.752(2) 0.406(3) 0.5610(12) 0.114(11) Uiso 1 1 d . . . . .
H00Z H 0.748(2) 0.460(3) 0.6473(13) 0.133(12) Uiso 1 1 d . . . . .
H00U H 0.0006(18) 0.429(2) 0.5436(11) 0.095(8) Uiso 1 1 d . . . . .
H00T H -0.1183(18) 0.533(2) 0.5631(11) 0.090(8) Uiso 1 1 d . . . . .
H00N H 0.5086(15) 0.354(2) 0.6477(9) 0.074(7) Uiso 1 1 d . . . . .
H00W H 0.6196(19) 0.420(3) 0.6922(13) 0.109(10) Uiso 1 1 d . . . . .
H011 H 0.350(2) 0.334(3) 0.4100(13) 0.113(11) Uiso 1 1 d . . . . .
H00V H 0.3627(19) 0.306(3) 0.4944(11) 0.094(10) Uiso 1 1 d . . . . .
H00Y H 0.5914(17) 0.355(3) 0.3952(11) 0.091(9) Uiso 1 1 d . . . . .
H010 H 0.4602(19) 0.369(3) 0.3563(14) 0.114(10) 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
S001 O004 1.4367(16) . ?
S001 O006 1.4337(15) . ?
S001 C009 1.7270(17) . ?
S001 C00B 1.7393(19) . ?
S002 O007 1.4384(17) . ?
S002 O00J 1.4353(18) . ?
S002 C00K 1.736(2) . ?
S002 C00P 1.718(3) . ?
N003 C00C 1.391(2) . ?
N003 C00D 1.473(2) . ?
N003 C00E 1.399(2) . ?
N005 C008 1.390(2) . ?
N005 C00A 1.405(2) . ?
N005 C00H 1.477(2) . ?
C008 C009 1.404(2) . ?
C008 C00F 1.414(3) . ?
C009 C00I 1.383(3) . ?
C00A C00B 1.406(2) . ?
C00A C00S 1.391(3) . ?
C00B C00M 1.387(3) . ?
C00C C00K 1.402(3) . ?
C00C C00N 1.404(3) . ?
C00D C00L 1.527(2) . ?
C00D H00A 0.97(2) . ?
C00D H00B 1.02(2) . ?
C00E C00P 1.402(3) . ?
C00E C00V 1.402(3) . ?
C00F C00Q 1.376(3) . ?
C00F H00F 0.91(2) . ?
C00G C00L 1.514(3) . ?
C00G C00R 1.520(3) . ?
C00G H00C 0.98(3) . ?
C00G H00D 1.00(2) . ?
C00H C00R 1.531(3) . ?
C00H H00E 0.95(2) . ?
C00H H00G 1.01(3) . ?
C00I C00O 1.375(3) . ?
C00I H00I 0.98(3) . ?
C00K C00X 1.390(3) . ?
C00L H00H 0.92(3) . ?
C00L H00J 0.99(3) . ?
C00M C00T 1.374(4) . ?
C00M H00M 0.96(2) . ?
C00N C00W 1.376(4) . ?
C00N H00N 0.94(2) . ?
C00O C00Q 1.374(3) . ?
C00O H00O 1.00(3) . ?
C00P C00Y 1.404(3) . ?
C00Q H00Q 0.99(2) . ?
C00R H00K 0.92(3) . ?
C00R H00L 1.01(3) . ?
C00S C00U 1.372(4) . ?
C00S H00S 0.95(3) . ?
C00T C00U 1.383(4) . ?
C00T H00T 0.90(3) . ?
C00U H00U 0.93(3) . ?
C00V C011 1.382(4) . ?
C00V H00V 0.90(3) . ?
C00W C00Z 1.371(5) . ?
C00W H00W 0.99(3) . ?
C00X C00Z 1.369(5) . ?
C00X H00X 0.91(4) . ?
C00Y C010 1.356(5) . ?
C00Y H00Y 0.92(3) . ?
C00Z H00Z 1.01(4) . ?
C010 C011 1.368(6) . ?
C010 H010 0.99(4) . ?
C011 H011 0.91(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O004 S001 C009 108.91(9) . . ?
O004 S001 C00B 109.11(9) . . ?
O006 S001 O004 116.92(10) . . ?
O006 S001 C009 110.06(9) . . ?
O006 S001 C00B 111.19(9) . . ?
C009 S001 C00B 99.18(8) . . ?
O007 S002 C00K 108.86(11) . . ?
O007 S002 C00P 108.62(12) . . ?
O00J S002 O007 116.49(12) . . ?
O00J S002 C00K 110.59(13) . . ?
O00J S002 C00P 110.83(13) . . ?
C00P S002 C00K 100.19(9) . . ?
C00C N003 C00D 118.51(15) . . ?
C00C N003 C00E 121.55(16) . . ?
C00E N003 C00D 118.30(16) . . ?
C008 N005 C00A 120.91(14) . . ?
C008 N005 C00H 119.38(17) . . ?
C00A N005 C00H 118.56(17) . . ?
N005 C008 C009 121.08(15) . . ?
N005 C008 C00F 123.24(16) . . ?
C009 C008 C00F 115.67(17) . . ?
C008 C009 S001 117.83(14) . . ?
C00I C009 S001 118.97(13) . . ?
C00I C009 C008 122.77(16) . . ?
N005 C00A C00B 121.25(16) . . ?
C00S C00A N005 121.98(18) . . ?
C00S C00A C00B 116.72(19) . . ?
C00A C00B S001 117.58(14) . . ?
C00M C00B S001 120.14(16) . . ?
C00M C00B C00A 122.25(19) . . ?
N003 C00C C00K 122.07(17) . . ?
N003 C00C C00N 121.20(18) . . ?
C00K C00C C00N 116.72(19) . . ?
N003 C00D C00L 113.84(16) . . ?
N003 C00D H00A 107.9(14) . . ?
N003 C00D H00B 106.3(12) . . ?
C00L C00D H00A 112.0(14) . . ?
C00L C00D H00B 111.3(12) . . ?
H00A C00D H00B 105.0(18) . . ?
N003 C00E C00P 121.44(19) . . ?
N003 C00E C00V 121.6(2) . . ?
C00P C00E C00V 117.0(2) . . ?
C008 C00F H00F 115.9(15) . . ?
C00Q C00F C008 120.60(17) . . ?
C00Q C00F H00F 123.5(15) . . ?
C00L C00G C00R 111.83(16) . . ?
C00L C00G H00C 110.9(15) . . ?
C00L C00G H00D 109.7(14) . . ?
C00R C00G H00C 110.0(15) . . ?
C00R C00G H00D 108.8(14) . . ?
H00C C00G H00D 105(2) . . ?
N005 C00H C00R 115.93(15) . . ?
N005 C00H H00E 103.3(12) . . ?
N005 C00H H00G 107.6(15) . . ?
C00R C00H H00E 106.5(12) . . ?
C00R C00H H00G 109.7(15) . . ?
H00E C00H H00G 113.9(19) . . ?
C009 C00I H00I 118.6(15) . . ?
C00O C00I C009 119.64(18) . . ?
C00O C00I H00I 121.7(15) . . ?
C00C C00K S002 119.22(15) . . ?
C00X C00K S002 118.9(2) . . ?
C00X C00K C00C 121.6(2) . . ?
C00D C00L H00H 109.6(15) . . ?
C00D C00L H00J 111.3(15) . . ?
C00G C00L C00D 112.25(16) . . ?
C00G C00L H00H 109.9(15) . . ?
C00G C00L H00J 109.7(14) . . ?
H00H C00L H00J 104(2) . . ?
C00B C00M H00M 118.2(15) . . ?
C00T C00M C00B 119.3(2) . . ?
C00T C00M H00M 122.5(14) . . ?
C00C C00N H00N 118.0(15) . . ?
C00W C00N C00C 120.5(3) . . ?
C00W C00N H00N 121.5(15) . . ?
C00I C00O H00O 120.5(16) . . ?
C00Q C00O C00I 119.0(2) . . ?
C00Q C00O H00O 120.5(16) . . ?
C00E C00P S002 119.95(16) . . ?
C00E C00P C00Y 120.8(3) . . ?
C00Y C00P S002 118.9(2) . . ?
C00F C00Q H00Q 118.9(13) . . ?
C00O C00Q C00F 122.00(19) . . ?
C00O C00Q H00Q 119.1(13) . . ?
C00G C00R C00H 110.56(16) . . ?
C00G C00R H00K 106.3(16) . . ?
C00G C00R H00L 113.1(15) . . ?
C00H C00R H00K 109.6(15) . . ?
C00H C00R H00L 112.1(15) . . ?
H00K C00R H00L 105(2) . . ?
C00A C00S H00S 122.2(16) . . ?
C00U C00S C00A 120.6(2) . . ?
C00U C00S H00S 117.0(16) . . ?
C00M C00T C00U 119.0(2) . . ?
C00M C00T H00T 119.4(19) . . ?
C00U C00T H00T 121.6(18) . . ?
C00S C00U C00T 121.9(2) . . ?
C00S C00U H00U 115.4(19) . . ?
C00T C00U H00U 122.4(18) . . ?
C00E C00V H00V 118.9(19) . . ?
C011 C00V C00E 120.2(3) . . ?
C011 C00V H00V 120.8(19) . . ?
C00N C00W H00W 115.3(19) . . ?
C00Z C00W C00N 121.8(3) . . ?
C00Z C00W H00W 122.8(19) . . ?
C00K C00X H00X 118(2) . . ?
C00Z C00X C00K 120.1(3) . . ?
C00Z C00X H00X 122(2) . . ?
C00P C00Y H00Y 118.6(19) . . ?
C010 C00Y C00P 120.8(3) . . ?
C010 C00Y H00Y 120.6(18) . . ?
C00W C00Z H00Z 122(2) . . ?
C00X C00Z C00W 119.2(3) . . ?
C00X C00Z H00Z 119(2) . . ?
C00Y C010 C011 118.8(3) . . ?
C00Y C010 H010 123.5(19) . . ?
C011 C010 H010 117.7(19) . . ?
C00V C011 H011 116(2) . . ?
C010 C011 C00V 122.2(3) . . ?
C010 C011 H011 122(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
S001 C009 C00I C00O 168.00(17) . . . . ?
S001 C00B C00M C00T -174.90(17) . . . . ?
S002 C00K C00X C00Z -172.7(2) . . . . ?
S002 C00P C00Y C010 171.4(2) . . . . ?
N003 C00C C00K S002 -10.4(3) . . . . ?
N003 C00C C00K C00X 175.3(2) . . . . ?
N003 C00C C00N C00W -176.27(19) . . . . ?
N003 C00D C00L C00G -170.86(18) . . . . ?
N003 C00E C00P S002 11.5(2) . . . . ?
N003 C00E C00P C00Y -175.08(18) . . . . ?
N003 C00E C00V C011 176.5(2) . . . . ?
O004 S001 C009 C008 70.79(16) . . . . ?
O004 S001 C009 C00I -101.93(17) . . . . ?
O004 S001 C00B C00A -73.55(15) . . . . ?
O004 S001 C00B C00M 104.45(17) . . . . ?
N005 C008 C009 S001 15.5(2) . . . . ?
N005 C008 C009 C00I -172.09(17) . . . . ?
N005 C008 C00F C00Q 174.89(17) . . . . ?
N005 C00A C00B S001 -10.0(2) . . . . ?
N005 C00A C00B C00M 172.09(17) . . . . ?
N005 C00A C00S C00U -173.82(19) . . . . ?
N005 C00H C00R C00G -166.3(2) . . . . ?
O006 S001 C009 C008 -159.83(14) . . . . ?
O006 S001 C009 C00I 27.45(18) . . . . ?
O006 S001 C00B C00A 156.05(14) . . . . ?
O006 S001 C00B C00M -25.95(19) . . . . ?
O007 S002 C00K C00C -78.84(19) . . . . ?
O007 S002 C00K C00X 95.7(2) . . . . ?
O007 S002 C00P C00E 78.41(18) . . . . ?
O007 S002 C00P C00Y -95.15(19) . . . . ?
C008 N005 C00A C00B -28.3(2) . . . . ?
C008 N005 C00A C00S 149.20(17) . . . . ?
C008 N005 C00H C00R -83.4(3) . . . . ?
C008 C009 C00I C00O -4.3(3) . . . . ?
C008 C00F C00Q C00O -1.3(3) . . . . ?
C009 S001 C00B C00A 40.25(15) . . . . ?
C009 S001 C00B C00M -141.76(16) . . . . ?
C009 C008 C00F C00Q -3.4(3) . . . . ?
C009 C00I C00O C00Q -0.7(3) . . . . ?
C00A N005 C008 C009 25.4(2) . . . . ?
C00A N005 C008 C00F -152.85(16) . . . . ?
C00A N005 C00H C00R 84.5(3) . . . . ?
C00A C00B C00M C00T 3.0(3) . . . . ?
C00A C00S C00U C00T 0.4(4) . . . . ?
C00B S001 C009 C008 -43.16(15) . . . . ?
C00B S001 C009 C00I 144.12(16) . . . . ?
C00B C00A C00S C00U 3.8(3) . . . . ?
C00B C00M C00T C00U 1.4(3) . . . . ?
C00C N003 C00D C00L 81.9(2) . . . . ?
C00C N003 C00E C00P 22.5(2) . . . . ?
C00C N003 C00E C00V -156.78(18) . . . . ?
C00C C00K C00X C00Z 1.7(4) . . . . ?
C00C C00N C00W C00Z 0.3(4) . . . . ?
C00D N003 C00C C00K 171.83(17) . . . . ?
C00D N003 C00C C00N -9.2(2) . . . . ?
C00D N003 C00E C00P -172.27(16) . . . . ?
C00D N003 C00E C00V 8.4(3) . . . . ?
C00E N003 C00C C00K -23.0(3) . . . . ?
C00E N003 C00C C00N 155.94(18) . . . . ?
C00E N003 C00D C00L -83.7(2) . . . . ?
C00E C00P C00Y C010 -2.1(4) . . . . ?
C00E C00V C011 C010 -0.7(4) . . . . ?
C00F C008 C009 S001 -166.16(13) . . . . ?
C00F C008 C009 C00I 6.3(3) . . . . ?
C00H N005 C008 C009 -167.05(15) . . . . ?
C00H N005 C008 C00F 14.7(2) . . . . ?
C00H N005 C00A C00B 164.01(16) . . . . ?
C00H N005 C00A C00S -18.5(2) . . . . ?
C00I C00O C00Q C00F 3.5(4) . . . . ?
O00J S002 C00K C00C 151.97(18) . . . . ?
O00J S002 C00K C00X -33.5(2) . . . . ?
O00J S002 C00P C00E -152.41(17) . . . . ?
O00J S002 C00P C00Y 34.0(2) . . . . ?
C00K S002 C00P C00E -35.62(18) . . . . ?
C00K S002 C00P C00Y 150.82(18) . . . . ?
C00K C00C C00N C00W 2.7(3) . . . . ?
C00K C00X C00Z C00W 1.4(4) . . . . ?
C00L C00G C00R C00H -179.8(2) . . . . ?
C00M C00T C00U C00S -3.1(4) . . . . ?
C00N C00C C00K S002 170.67(15) . . . . ?
C00N C00C C00K C00X -3.7(3) . . . . ?
C00N C00W C00Z C00X -2.4(4) . . . . ?
C00P S002 C00K C00C 35.01(18) . . . . ?
C00P S002 C00K C00X -150.5(2) . . . . ?
C00P C00E C00V C011 -2.9(3) . . . . ?
C00P C00Y C010 C011 -1.5(4) . . . . ?
C00R C00G C00L C00D 180.0(2) . . . . ?
C00S C00A C00B S001 172.39(14) . . . . ?
C00S C00A C00B C00M -5.6(3) . . . . ?
C00V C00E C00P S002 -169.19(16) . . . . ?
C00V C00E C00P C00Y 4.2(3) . . . . ?
C00Y C010 C011 C00V 3.0(5) . . . . ?

_olex2_date_sample_data_collection 2020-08-28
_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 1.189
_oxdiff_exptl_absorpt_empirical_full_min 0.784
####################################################################### 
# 
# 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_2PtzO-6C
_database_code_depnum_ccdc_archive 'CCDC 2088094'
loop_
_audit_author_name
_audit_author_address
'Zhen jiang Liu'
;Tianjin University
China
;
_audit_update_record             
;
2021-06-04 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2021-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C15 H14 N O2 S)'
_chemical_formula_sum            'C30 H28 N2 O4 S2'
_chemical_formula_weight         544.66
_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 21/c '
_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                   11.6438(2)
_cell_length_b                   15.2057(2)
_cell_length_c                   14.6760(3)
_cell_angle_alpha                90
_cell_angle_beta                 90.012(2)
_cell_angle_gamma                90
_cell_volume                     2598.42(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4963
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.5840
_cell_measurement_theta_min      4.7740
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.189
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.952
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8746
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         3.796
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1975
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -89.00  -4.00   1.00    4.48    --  -41.12 125.00-180.00   85
  2  ω    -24.00  65.00   1.00    4.48    --   41.12 -37.00  90.00   89
  3  ω     65.00  95.00   1.00    4.48    --   41.12-125.00-150.00   30
  4  ω     34.00 109.00   1.00   17.93    --  105.32 -61.00  90.00   75
  5  ω    142.00 178.00   1.00   17.93    --  105.32  77.00   0.00   36
  6  ω     94.00 169.00   1.00   17.93    --  105.32 125.00-142.00   75
  7  ω     82.00 114.00   1.00   17.93    --  105.32  77.00   0.00   32
  8  ω    106.00 176.00   1.00   17.93    --  105.32  45.00 120.00   70
  9  ω     34.00 134.00   1.00   17.93    --  105.32 -61.00-120.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1319741000
_diffrn_orient_matrix_UB_12      -0.0049859000
_diffrn_orient_matrix_UB_13      0.0067388000
_diffrn_orient_matrix_UB_21      0.0048320000
_diffrn_orient_matrix_UB_22      0.0475668000
_diffrn_orient_matrix_UB_23      0.0928084000
_diffrn_orient_matrix_UB_31      -0.0096814000
_diffrn_orient_matrix_UB_32      0.0891531000
_diffrn_orient_matrix_UB_33      -0.0487185000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3786
_reflns_number_total             4598
_reflns_odcompleteness_completeness 95.21
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.238
_refine_diff_density_min         -0.335
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4389
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0363
_refine_ls_restrained_S_all      1.088
_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)+(0.0502P)²+0.4206P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.0997
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00C(H00H,H00I), C00D(H00A,H00B), C00I(H00K,H00M), C00K(H00O,H00Q), C00M(H00C,
 H00D), C00Q(H00E,H00F)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00J), C00G(H00G), C00L(H00L), C00N(H00N), C00P(H00P), C00S(H00S),
 C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C012(H012)
;
_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 0.96260(4) 0.40928(3) 0.70225(3) 0.04550(14) Uani 1 1 d . . . . .
S002 S 0.57517(4) 0.20972(3) 0.47457(4) 0.06032(17) Uani 1 1 d . . . . .
N003 N 1.17821(11) 0.45366(8) 0.60051(10) 0.0384(3) Uani 1 1 d . . . . .
N004 N 0.33843(11) 0.12768(9) 0.46316(10) 0.0406(3) Uani 1 1 d . . . . .
O005 O 1.01710(15) 0.34581(9) 0.76076(9) 0.0654(4) Uani 1 1 d . . . . .
C006 C 1.09957(13) 0.40004(9) 0.55470(11) 0.0342(3) Uani 1 1 d . . . . .
O007 O 0.84221(14) 0.42369(13) 0.71514(13) 0.0836(5) Uani 1 1 d . . . . .
O008 O 0.55672(18) 0.28326(10) 0.41492(14) 0.0891(6) Uani 1 1 d . . . . .
C009 C 1.14372(14) 0.51413(10) 0.66656(11) 0.0380(4) Uani 1 1 d . . . . .
C00A C 0.99127(13) 0.38078(10) 0.59044(11) 0.0367(4) Uani 1 1 d . . . . .
C00B C 0.42493(13) 0.08696(10) 0.41273(11) 0.0369(4) Uani 1 1 d . . . . .
C00C C 0.03077(13) 0.04023(11) 0.48140(12) 0.0395(4) Uani 1 1 d . . . . .
H00H H 0.007331 0.091475 0.516083 0.047 Uiso 1 1 calc R . . . .
H00I H 0.007600 0.049352 0.418614 0.047 Uiso 1 1 calc R . . . .
C00D C 1.29934(14) 0.45141(11) 0.57231(14) 0.0448(4) Uani 1 1 d . . . . .
H00A H 1.317473 0.392061 0.552812 0.054 Uiso 1 1 calc R . . . .
H00B H 1.346529 0.464175 0.625162 0.054 Uiso 1 1 calc R . . . .
C00E C 0.40091(15) 0.01540(11) 0.35492(13) 0.0447(4) Uani 1 1 d . . . . .
H00J H 0.326425 -0.006464 0.351735 0.054 Uiso 1 1 calc R . . . .
C00F C 0.53932(14) 0.11490(11) 0.41544(13) 0.0428(4) Uani 1 1 d . . . . .
C00G C 0.91206(15) 0.32884(11) 0.54389(13) 0.0467(4) Uani 1 1 d . . . . .
H00G H 0.839895 0.318519 0.568841 0.056 Uiso 1 1 calc R . . . .
O00H O 0.68714(14) 0.20098(14) 0.51488(17) 0.1029(7) Uani 1 1 d . . . . .
C00I C 0.16108(13) 0.03206(11) 0.48544(13) 0.0434(4) Uani 1 1 d . . . . .
H00K H 0.184874 -0.021778 0.455425 0.052 Uiso 1 1 calc R . . . .
H00M H 0.185773 0.029241 0.548496 0.052 Uiso 1 1 calc R . . . .
C00J C 1.03860(16) 0.50701(10) 0.71138(12) 0.0421(4) Uani 1 1 d . . . . .
C00K C 0.21738(13) 0.11097(11) 0.43866(13) 0.0434(4) Uani 1 1 d . . . . .
H00O H 0.212958 0.102305 0.373275 0.052 Uiso 1 1 calc R . . . .
H00Q H 0.172997 0.163121 0.453129 0.052 Uiso 1 1 calc R . . . .
C00L C 1.12603(16) 0.36283(11) 0.46960(13) 0.0461(4) Uani 1 1 d . . . . .
H00L H 1.197205 0.373647 0.443145 0.055 Uiso 1 1 calc R . . . .
C00M C 1.45427(15) 0.49595(13) 0.46296(13) 0.0500(4) Uani 1 1 d . . . . .
H00C H 1.472336 0.536718 0.414189 0.060 Uiso 1 1 calc R . . . .
H00D H 1.456946 0.436968 0.437864 0.060 Uiso 1 1 calc R . . . .
C00N C 0.94064(18) 0.29299(11) 0.46130(14) 0.0538(5) Uani 1 1 d . . . . .
H00N H 0.888768 0.257435 0.430237 0.065 Uiso 1 1 calc R . . . .
C00O C 0.36098(16) 0.17726(11) 0.54111(13) 0.0448(4) Uani 1 1 d . . . . .
C00P C 1.04735(19) 0.31036(12) 0.42493(13) 0.0531(5) Uani 1 1 d . . . . .
H00P H 1.066851 0.286124 0.368850 0.064 Uiso 1 1 calc R . . . .
C00Q C 1.33302(14) 0.51433(12) 0.49647(14) 0.0498(4) Uani 1 1 d . . . . .
H00E H 1.328467 0.574323 0.518657 0.060 Uiso 1 1 calc R . . . .
H00F H 1.279547 0.508296 0.446174 0.060 Uiso 1 1 calc R . . . .
C00R C 0.47097(17) 0.21144(11) 0.55879(14) 0.0514(5) Uani 1 1 d . . . . .
C00S C 0.48552(17) -0.02257(13) 0.30326(14) 0.0528(5) Uani 1 1 d . . . . .
H00S H 0.467085 -0.069676 0.265585 0.063 Uiso 1 1 calc R . . . .
C00T C 0.62441(15) 0.07587(13) 0.36260(15) 0.0547(5) Uani 1 1 d . . . . .
H00T H 0.699584 0.096285 0.365866 0.066 Uiso 1 1 calc R . . . .
C00U C 1.21251(18) 0.58733(12) 0.68975(14) 0.0541(5) Uani 1 1 d . . . . .
H00U H 1.283953 0.594833 0.662514 0.065 Uiso 1 1 calc R . . . .
C00V C 0.9998(2) 0.57056(13) 0.77244(14) 0.0602(5) Uani 1 1 d . . . . .
H00V H 0.927812 0.564882 0.799194 0.072 Uiso 1 1 calc R . . . .
C00W C 0.59764(17) 0.00744(14) 0.30577(16) 0.0592(5) Uani 1 1 d . . . . .
H00W H 0.653801 -0.018392 0.269533 0.071 Uiso 1 1 calc R . . . .
C00X C 0.2753(2) 0.19450(13) 0.60583(15) 0.0600(5) Uani 1 1 d . . . . .
H00X H 0.200527 0.175671 0.595035 0.072 Uiso 1 1 calc R . . . .
C00Y C 1.1735(3) 0.64788(12) 0.75303(16) 0.0711(7) Uani 1 1 d . . . . .
H00Y H 1.220670 0.694747 0.769041 0.085 Uiso 1 1 calc R . . . .
C00Z C 1.0671(3) 0.64076(13) 0.79292(15) 0.0739(7) Uani 1 1 d . . . . .
H00Z H 1.041465 0.683514 0.833422 0.089 Uiso 1 1 calc R . . . .
C010 C 0.4956(2) 0.25473(14) 0.64025(18) 0.0721(7) Uani 1 1 d . . . . .
H010 H 0.569675 0.274916 0.651440 0.087 Uiso 1 1 calc R . . . .
C011 C 0.3004(3) 0.23902(15) 0.68534(17) 0.0780(7) Uani 1 1 d . . . . .
H011 H 0.242305 0.250067 0.727273 0.094 Uiso 1 1 calc R . . . .
C012 C 0.4117(3) 0.26759(17) 0.70353(19) 0.0862(9) Uani 1 1 d . . . . .
H012 H 0.428566 0.295229 0.758452 0.103 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S001 O005 1.4392(14) . ?
S001 O007 1.4315(17) . ?
S001 C00A 1.7297(18) . ?
S001 C00J 1.7347(17) . ?
S002 O008 1.4362(19) . ?
S002 C00F 1.7337(18) . ?
S002 O00H 1.4378(17) . ?
S002 C00R 1.732(2) . ?
N003 C006 1.3983(19) . ?
N003 C009 1.395(2) . ?
N003 C00D 1.470(2) . ?
N004 C00B 1.395(2) . ?
N004 C00K 1.477(2) . ?
N004 C00O 1.395(2) . ?
C006 C00A 1.397(2) . ?
C006 C00L 1.405(2) . ?
C009 C00J 1.394(3) . ?
C009 C00U 1.413(2) . ?
C00A C00G 1.393(2) . ?
C00B C00E 1.408(2) . ?
C00B C00F 1.399(2) . ?
C00C C00C 1.519(3) 3_556 ?
C00C C00I 1.524(2) . ?
C00D C00Q 1.519(3) . ?
C00E C00S 1.371(3) . ?
C00F C00T 1.391(3) . ?
C00G C00N 1.370(3) . ?
C00I C00K 1.530(2) . ?
C00J C00V 1.393(3) . ?
C00L C00P 1.380(3) . ?
C00M C00M 1.527(4) 3_866 ?
C00M C00Q 1.521(3) . ?
C00N C00P 1.378(3) . ?
C00O C00R 1.406(3) . ?
C00O C00X 1.402(3) . ?
C00R C010 1.395(3) . ?
C00S C00W 1.383(3) . ?
C00T C00W 1.369(3) . ?
C00U C00Y 1.385(3) . ?
C00V C00Z 1.358(3) . ?
C00X C011 1.380(3) . ?
C00Y C00Z 1.375(4) . ?
C010 C012 1.362(4) . ?
C011 C012 1.392(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O005 S001 C00A 108.23(8) . . ?
O005 S001 C00J 107.67(8) . . ?
O007 S001 O005 117.09(11) . . ?
O007 S001 C00A 110.67(10) . . ?
O007 S001 C00J 110.99(10) . . ?
C00A S001 C00J 100.92(8) . . ?
O008 S002 C00F 107.85(10) . . ?
O008 S002 O00H 117.28(13) . . ?
O008 S002 C00R 108.56(11) . . ?
O00H S002 C00F 110.32(10) . . ?
O00H S002 C00R 110.06(12) . . ?
C00R S002 C00F 101.60(9) . . ?
C006 N003 C00D 118.64(14) . . ?
C009 N003 C006 121.99(13) . . ?
C009 N003 C00D 119.16(13) . . ?
C00B N004 C00K 118.93(14) . . ?
C00B N004 C00O 122.63(14) . . ?
C00O N004 C00K 118.17(15) . . ?
N003 C006 C00L 121.23(15) . . ?
C00A C006 N003 122.20(15) . . ?
C00A C006 C00L 116.58(15) . . ?
N003 C009 C00U 121.55(17) . . ?
C00J C009 N003 121.98(14) . . ?
C00J C009 C00U 116.45(17) . . ?
C006 C00A S001 118.56(12) . . ?
C00G C00A S001 118.64(14) . . ?
C00G C00A C006 122.16(16) . . ?
N004 C00B C00E 121.29(14) . . ?
N004 C00B C00F 122.53(15) . . ?
C00F C00B C00E 116.17(16) . . ?
C00C C00C C00I 112.96(17) 3_556 . ?
N003 C00D C00Q 116.06(14) . . ?
C00S C00E C00B 121.07(16) . . ?
C00B C00F S002 119.74(14) . . ?
C00T C00F S002 117.54(13) . . ?
C00T C00F C00B 122.20(17) . . ?
C00N C00G C00A 119.89(18) . . ?
C00C C00I C00K 110.20(14) . . ?
C009 C00J S001 118.56(13) . . ?
C009 C00J C00V 122.30(18) . . ?
C00V C00J S001 118.59(16) . . ?
N004 C00K C00I 115.77(14) . . ?
C00P C00L C006 120.61(18) . . ?
C00Q C00M C00M 113.7(2) . 3_866 ?
C00G C00N C00P 119.05(16) . . ?
N004 C00O C00R 121.49(18) . . ?
N004 C00O C00X 121.51(17) . . ?
C00X C00O C00R 117.00(18) . . ?
C00N C00P C00L 121.68(18) . . ?
C00D C00Q C00M 111.16(14) . . ?
C00O C00R S002 120.05(15) . . ?
C010 C00R S002 118.35(17) . . ?
C010 C00R C00O 121.3(2) . . ?
C00E C00S C00W 121.65(19) . . ?
C00W C00T C00F 120.11(17) . . ?
C00Y C00U C009 120.0(2) . . ?
C00Z C00V C00J 120.1(2) . . ?
C00T C00W C00S 118.78(19) . . ?
C011 C00X C00O 120.9(2) . . ?
C00Z C00Y C00U 122.0(2) . . ?
C00V C00Z C00Y 119.2(2) . . ?
C012 C010 C00R 120.3(2) . . ?
C00X C011 C012 120.8(3) . . ?
C010 C012 C011 119.5(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 1.621
_oxdiff_exptl_absorpt_empirical_full_min 0.620
####################################################################### 
# 
# 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_2PtzO-4C
_database_code_depnum_ccdc_archive 'CCDC 2088093'
loop_
_audit_author_name
_audit_author_address
'Zhen jiang Liu'
;Tianjin University
China
;
_audit_update_record             
;
2021-06-04 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2021-03-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H24 N2 O4 S2, C H2 Cl2'
_chemical_formula_sum            'C29 H26 Cl2 N2 O4 S2'
_chemical_formula_weight         601.54
_chemical_absolute_configuration ?
_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'
Cl Cl 0.3639 0.7018 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   9.6965(3)
_cell_length_b                   13.3896(4)
_cell_length_c                   21.1235(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.429(3)
_cell_angle_gamma                90
_cell_volume                     2688.12(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5129
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      72.3790
_cell_measurement_theta_min      5.7000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.959
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.962
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6477
_diffrn_reflns_point_group_measured_fraction_full 0.618
_diffrn_reflns_point_group_measured_fraction_max 0.618
_diffrn_reflns_theta_full        67.069
_diffrn_reflns_theta_max         67.069
_diffrn_reflns_theta_min         4.271
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1975
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.962
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -61.00  30.00   1.00    1.66    --  -41.12  57.00 -30.00   91
  2  ω   -116.00 -20.00   1.00    1.66    --  -41.12 -37.00-180.00   96
  3  ω    -45.00 -18.00   1.00    1.66    --  -41.12 -57.00  90.00   27
  4  ω   -101.00 -55.00   1.00    1.66    --  -41.12 -57.00  90.00   46
  5  ω    -64.00  28.00   1.00    1.66    --  -41.12  37.00 120.00   92
  6  ω     37.00  64.00   1.00    1.66    --   41.12 -99.00 -30.00   27
  7  ω    135.00 177.00   1.00    6.64    --  105.32  61.00-150.00   42
  8  ω    128.00 176.00   1.00    6.64    --  105.32 125.00-180.00   48
  9  ω     70.00 109.00   1.00    6.64    --  105.32-125.00 150.00   39
 10  ω     81.00 159.00   1.00    6.64    --  105.32  45.00 -90.00   78
 11  ω     89.00 115.00   1.00    6.64    --  105.32-125.00-150.00   26
 12  ω     76.00 112.00   1.00    6.64    --  105.32  61.00-150.00   36
 13  ω    103.00 146.00   1.00    6.64    --  105.32 125.00 120.00   43
 14  ω     45.00 117.00   1.00    6.64    --  105.32-125.00   0.00   72
 15  ω    142.00 178.00   1.00    6.64    --  105.32  61.00  30.00   36
 16  ω     36.00  63.00   1.00    6.64    --  105.32-125.00-150.00   27
 17  ω     77.00 109.00   1.00    6.64    --  105.32  61.00  30.00   32
 18  ω     78.00 105.00   1.00    6.64    --  105.32  30.00 -90.00   27
 19  ω     34.00 129.00   1.00    6.64    --  105.32 -45.00  60.00   95
 20  ω    146.00 176.00   1.00    6.64    --  105.32 125.00 -60.00   30
 21  ω     79.00 178.00   1.00    6.64    --  105.32  45.00-180.00   99
 22  ω     83.00 112.00   1.00    6.64    --  105.32 -45.00-180.00   29
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1428166000
_diffrn_orient_matrix_UB_12      -0.0307964000
_diffrn_orient_matrix_UB_13      0.0411708000
_diffrn_orient_matrix_UB_21      0.0106995000
_diffrn_orient_matrix_UB_22      -0.0844229000
_diffrn_orient_matrix_UB_23      -0.0480303000
_diffrn_orient_matrix_UB_31      0.0756258000
_diffrn_orient_matrix_UB_32      0.0713548000
_diffrn_orient_matrix_UB_33      -0.0391593000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.284
_reflns_Friedel_fraction_full    0.274
_reflns_Friedel_fraction_max     0.274
_reflns_number_gt                2813
_reflns_number_total             4783
_reflns_odcompleteness_completeness 97.73
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Flack x determined using 579 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.069(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         2958
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0586
_refine_ls_restrained_S_all      1.027
_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)+(0.1118P)²+4.2710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1662
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C1AA(H1AA,H1AB)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C14(H14), C20(H20), C21(H21), C24(H24), C25(H25), C26(H26), C27(H27),
 C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C34(H34),
 C0AA(H0AA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.10597(14) -0.43096(11) -0.37099(7) 0.0445(4) Uani 1 1 d . . . . .
S2 S 0.91525(16) -0.77713(12) -0.56606(8) 0.0510(4) Uani 1 1 d . . . . .
C1 C -0.0653(9) -0.4613(7) -0.5760(3) 0.061(2) Uani 1 1 d . . . . .
H1 H -0.056731 -0.459687 -0.619087 0.073 Uiso 1 1 calc R . . . .
N2 N 0.1640(5) -0.4912(4) -0.4150(2) 0.0420(11) Uani 1 1 d . . . . .
N3 N 0.6521(5) -0.7115(4) -0.5194(2) 0.0420(11) Uani 1 1 d . . . . .
C4 C 0.9035(7) -0.7500(5) -0.4876(3) 0.0420(13) Uani 1 1 d . . . . .
C5 C 0.0468(6) -0.4754(4) -0.4624(3) 0.0366(12) Uani 1 1 d . . . . .
C6 C -0.0878(6) -0.4574(5) -0.4495(3) 0.0398(13) Uani 1 1 d . . . . .
C7 C 0.1545(7) -0.5166(5) -0.3515(3) 0.0427(13) Uani 1 1 d . . . . .
O8 O -0.2385(6) -0.4641(5) -0.3595(3) 0.0713(16) Uani 1 1 d . . . . .
C9 C 0.7719(7) -0.7306(4) -0.4712(3) 0.0382(13) Uani 1 1 d . . . . .
C11 C 0.5146(7) -0.7046(5) -0.4988(3) 0.0444(14) Uani 1 1 d . . . . .
H11A H 0.513468 -0.753114 -0.464809 0.053 Uiso 1 1 calc R . . . .
H11B H 0.440799 -0.722820 -0.535068 0.053 Uiso 1 1 calc R . . . .
O12 O 1.0497(7) -0.7456(7) -0.5779(3) 0.091(2) Uani 1 1 d . . . . .
C13 C 0.0307(7) -0.5005(5) -0.3271(3) 0.0475(15) Uani 1 1 d . . . . .
C14 C 0.7677(8) -0.7314(5) -0.4058(3) 0.0499(16) Uani 1 1 d . . . . .
H14 H 0.682163 -0.722400 -0.392973 0.060 Uiso 1 1 calc R . . . .
O15 O -0.0741(7) -0.3262(4) -0.3591(2) 0.0651(14) Uani 1 1 d . . . . .
C16 C 0.6602(7) -0.6842(5) -0.5819(3) 0.0439(14) Uani 1 1 d . . . . .
C17 C 0.3385(6) -0.6021(4) -0.4557(3) 0.0407(13) Uani 1 1 d . . . . .
H17A H 0.338361 -0.650190 -0.421327 0.049 Uiso 1 1 calc R . . . .
H17B H 0.267113 -0.621994 -0.492462 0.049 Uiso 1 1 calc R . . . .
C18 C 0.3035(6) -0.4980(5) -0.4328(3) 0.0453(14) Uani 1 1 d . . . . .
H18A H 0.374901 -0.479353 -0.395722 0.054 Uiso 1 1 calc R . . . .
H18B H 0.307377 -0.450274 -0.466924 0.054 Uiso 1 1 calc R . . . .
C19 C 0.4809(7) -0.6018(5) -0.4744(4) 0.0466(14) Uani 1 1 d . . . . .
H19A H 0.552524 -0.583462 -0.437322 0.056 Uiso 1 1 calc R . . . .
H19B H 0.481733 -0.552473 -0.507989 0.056 Uiso 1 1 calc R . . . .
C20 C -0.2078(7) -0.4450(5) -0.4976(3) 0.0505(16) Uani 1 1 d . . . . .
H20 H -0.295127 -0.435214 -0.486716 0.061 Uiso 1 1 calc R . . . .
C21 C 0.1339(10) -0.5771(9) -0.2248(4) 0.078(3) Uani 1 1 d . . . . .
H21 H 0.128071 -0.599205 -0.183717 0.093 Uiso 1 1 calc R . . . .
O22 O 0.8754(8) -0.8810(4) -0.5786(3) 0.0763(19) Uani 1 1 d . . . . .
C23 C 0.7809(8) -0.7026(5) -0.6075(3) 0.0463(14) Uani 1 1 d . . . . .
C24 C 0.0542(8) -0.4776(6) -0.5287(3) 0.0530(16) Uani 1 1 d . . . . .
H24 H 0.139918 -0.490035 -0.540600 0.064 Uiso 1 1 calc R . . . .
C25 C 0.2686(8) -0.5609(6) -0.3094(4) 0.0566(18) Uani 1 1 d . . . . .
H25 H 0.352801 -0.572180 -0.323044 0.068 Uiso 1 1 calc R . . . .
C26 C 0.6816(12) -0.6231(7) -0.7074(3) 0.071(2) Uani 1 1 d . . . . .
H26 H 0.687637 -0.603915 -0.749106 0.086 Uiso 1 1 calc R . . . .
C27 C 1.0250(8) -0.7622(5) -0.4398(4) 0.0531(17) Uani 1 1 d . . . . .
H27 H 1.111437 -0.771402 -0.451721 0.064 Uiso 1 1 calc R . . . .
C28 C 1.0179(9) -0.7609(6) -0.3763(4) 0.063(2) Uani 1 1 d . . . . .
H28 H 1.098103 -0.770183 -0.344495 0.076 Uiso 1 1 calc R . . . .
C29 C 0.5484(9) -0.6364(7) -0.6230(4) 0.065(2) Uani 1 1 d . . . . .
H29 H 0.464281 -0.625572 -0.609266 0.079 Uiso 1 1 calc R . . . .
C30 C -0.1954(9) -0.4475(7) -0.5613(4) 0.062(2) Uani 1 1 d . . . . .
H30 H -0.274462 -0.439848 -0.593954 0.075 Uiso 1 1 calc R . . . .
C31 C 0.2552(10) -0.5876(7) -0.2479(4) 0.071(2) Uani 1 1 d . . . . .
H31 H 0.333443 -0.614282 -0.220485 0.085 Uiso 1 1 calc R . . . .
C32 C 0.0186(9) -0.5319(6) -0.2652(4) 0.0602(18) Uani 1 1 d . . . . .
H32 H -0.065382 -0.522849 -0.251021 0.072 Uiso 1 1 calc R . . . .
C33 C 0.7920(10) -0.6696(6) -0.6688(4) 0.0581(18) Uani 1 1 d . . . . .
H33 H 0.875274 -0.679498 -0.683427 0.070 Uiso 1 1 calc R . . . .
C34 C 0.8878(10) -0.7452(7) -0.3601(3) 0.063(2) Uani 1 1 d . . . . .
H34 H 0.881817 -0.744061 -0.316677 0.075 Uiso 1 1 calc R . . . .
C0AA C 0.5624(11) -0.6049(8) -0.6845(4) 0.079(3) Uani 1 1 d . . . . .
H0AA H 0.488608 -0.570772 -0.710394 0.095 Uiso 1 1 calc R . . . .
Cl1 Cl 0.6460(4) -0.6221(4) -0.2657(3) 0.1478(18) Uani 1 1 d . . . . .
C1AA C 0.615(2) -0.715(3) -0.2299(11) 0.200(12) Uani 1 1 d . . . . .
H1AA H 0.534348 -0.745671 -0.257326 0.240 Uiso 1 1 calc R . . . .
H1AB H 0.582321 -0.690576 -0.192113 0.240 Uiso 1 1 calc R . . . .
Cl2 Cl 0.7250(11) -0.8067(9) -0.2039(4) 0.288(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C6 1.738(6) . ?
S1 O8 1.426(6) . ?
S1 C13 1.730(7) . ?
S1 O15 1.448(6) . ?
S2 C4 1.722(6) . ?
S2 O12 1.439(7) . ?
S2 O22 1.453(6) . ?
S2 C23 1.734(7) . ?
C1 C24 1.390(12) . ?
C1 C30 1.371(12) . ?
N2 C5 1.375(8) . ?
N2 C7 1.403(8) . ?
N2 C18 1.477(7) . ?
N3 C9 1.408(8) . ?
N3 C11 1.485(8) . ?
N3 C16 1.388(8) . ?
C4 C9 1.411(9) . ?
C4 C27 1.401(10) . ?
C5 C6 1.406(8) . ?
C5 C24 1.416(8) . ?
C6 C20 1.395(9) . ?
C7 C13 1.414(9) . ?
C7 C25 1.406(9) . ?
C9 C14 1.390(9) . ?
C11 C19 1.528(9) . ?
C13 C32 1.400(10) . ?
C14 C34 1.371(11) . ?
C16 C23 1.405(9) . ?
C16 C29 1.401(10) . ?
C17 C18 1.534(9) . ?
C17 C19 1.511(7) . ?
C20 C30 1.374(11) . ?
C21 C31 1.367(13) . ?
C21 C32 1.403(12) . ?
C23 C33 1.391(10) . ?
C25 C31 1.378(11) . ?
C26 C33 1.362(13) . ?
C26 C0AA 1.360(13) . ?
C27 C28 1.357(11) . ?
C28 C34 1.387(12) . ?
C29 C0AA 1.398(12) . ?
Cl1 C1AA 1.51(3) . ?
C1AA Cl2 1.65(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 S1 C6 111.4(3) . . ?
O8 S1 C13 111.2(3) . . ?
O8 S1 O15 116.1(4) . . ?
C13 S1 C6 100.9(3) . . ?
O15 S1 C6 107.7(3) . . ?
O15 S1 C13 108.3(3) . . ?
C4 S2 C23 100.2(3) . . ?
O12 S2 C4 109.9(4) . . ?
O12 S2 O22 117.8(5) . . ?
O12 S2 C23 111.0(4) . . ?
O22 S2 C4 108.1(3) . . ?
O22 S2 C23 108.2(4) . . ?
C30 C1 C24 122.1(6) . . ?
C5 N2 C7 122.2(5) . . ?
C5 N2 C18 119.3(5) . . ?
C7 N2 C18 117.7(5) . . ?
C9 N3 C11 117.4(5) . . ?
C16 N3 C9 122.8(5) . . ?
C16 N3 C11 119.0(5) . . ?
C9 C4 S2 120.7(5) . . ?
C27 C4 S2 117.6(5) . . ?
C27 C4 C9 121.1(6) . . ?
N2 C5 C6 123.3(5) . . ?
N2 C5 C24 121.4(6) . . ?
C6 C5 C24 115.3(5) . . ?
C5 C6 S1 119.6(4) . . ?
C20 C6 S1 116.3(5) . . ?
C20 C6 C5 123.4(6) . . ?
N2 C7 C13 122.1(5) . . ?
N2 C7 C25 120.9(6) . . ?
C25 C7 C13 116.9(6) . . ?
N3 C9 C4 120.8(5) . . ?
C14 C9 N3 122.5(6) . . ?
C14 C9 C4 116.7(6) . . ?
N3 C11 C19 114.8(5) . . ?
C7 C13 S1 120.2(5) . . ?
C32 C13 S1 117.7(5) . . ?
C32 C13 C7 121.9(6) . . ?
C34 C14 C9 120.9(7) . . ?
N3 C16 C23 121.9(6) . . ?
N3 C16 C29 121.8(6) . . ?
C29 C16 C23 116.3(6) . . ?
C19 C17 C18 110.5(5) . . ?
N2 C18 C17 114.1(5) . . ?
C17 C19 C11 110.7(5) . . ?
C30 C20 C6 119.3(7) . . ?
C31 C21 C32 117.8(7) . . ?
C16 C23 S2 120.4(5) . . ?
C33 C23 S2 117.6(6) . . ?
C33 C23 C16 121.7(7) . . ?
C1 C24 C5 120.6(6) . . ?
C31 C25 C7 119.8(7) . . ?
C0AA C26 C33 119.4(7) . . ?
C28 C27 C4 120.8(7) . . ?
C27 C28 C34 118.2(7) . . ?
C0AA C29 C16 120.5(8) . . ?
C1 C30 C20 119.2(7) . . ?
C21 C31 C25 123.9(7) . . ?
C13 C32 C21 119.6(7) . . ?
C26 C33 C23 120.4(8) . . ?
C14 C34 C28 122.2(7) . . ?
C26 C0AA C29 121.5(8) . . ?
Cl1 C1AA Cl2 126.7(15) . . ?

_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 2.772
_oxdiff_exptl_absorpt_empirical_full_min 0.734
####################################################################### 
# 
# 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_2PtzO-3C
_database_code_depnum_ccdc_archive 'CCDC 2088011'
loop_
_audit_author_name
_audit_author_address
'Zhen jiang Liu'
;Tianjin University
China
;
_audit_update_record             
;
2021-06-04 deposited with the CCDC.	2024-02-19 downloaded from the CCDC.
;
_audit_creation_date             2021-03-04
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H22 N2 O4 S2'
_chemical_formula_sum            'C27 H22 N2 O4 S2'
_chemical_formula_weight         502.59
_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      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.2922(2)
_cell_length_b                   7.95270(10)
_cell_length_c                   14.21270(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2293.61(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20245
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      73.0720
_cell_measurement_theta_min      5.9320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.432
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0075
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33829
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.075
_diffrn_reflns_theta_max         67.075
_diffrn_reflns_theta_min         4.358
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1975
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00  26.00   1.00    5.03    --   38.00  91.00 152.47   26
  2  ω   -112.00 -13.00   1.00    5.03    --  -41.12 -57.00  90.00   99
  3  ω   -110.00 -13.00   1.00    5.03    --  -41.12 -57.00 -30.00   97
  4  ω    -68.00  32.00   1.00    5.03    --  -41.12  57.00 120.00  100
  5  ω     24.00  51.00   1.00    5.03    --   41.12  37.00-180.00   27
  6  ω    -31.00  68.00   1.00    5.03    --   41.12 -57.00 -60.00   99
  7  ω     23.00  97.00   1.00    5.03    --   41.12-125.00-150.00   74
  8  ω     80.00 115.00   1.00    5.03    --   41.12  37.00-180.00   35
  9  ω      5.00  30.00   1.00    5.03    --   42.00  90.00-117.89   25
 10  ω     11.00  36.00   1.00    5.03    --   46.00  84.00  20.16   25
 11  ω     17.00  44.00   1.00    5.03    --   50.00  81.00 169.55   27
 12  ω     17.00  42.00   1.00    5.03    --   50.00  79.00 105.78   25
 13  ω     17.00  42.00   1.00    5.03    --   50.00  80.00 -48.50   25
 14  ω     30.00  86.00   1.00    5.03    --   62.00  77.00-113.44   56
 15  ω     31.00  57.00   1.00    5.03    --   62.00  77.00  87.03   26
 16  ω     30.00  57.00   1.00    5.03    --   62.00  76.00 -64.17   27
 17  ω     29.00  61.00   1.00    5.03    --   62.00  77.00  49.76   32
 18  ω     35.00  63.00   1.00    5.03    --   66.00  75.00 153.89   28
 19  ω     35.00  61.00   1.00    5.03    --   66.00  77.00 -33.07   26
 20  ω     37.00  72.00   1.00    5.03    --   70.00  77.00   2.13   35
 21  ω     37.00  77.00   1.00    5.03    --   70.00  77.00-167.45   40
 22  ω     79.00 110.00   1.00    5.03    --   70.00  77.00-167.45   31
 23  ω     37.00  75.00   1.00    5.03    --   70.00  77.00 120.23   38
 24  ω     91.00 146.00   1.00    5.03    --   70.00  77.00   2.13   55
 25  ω     77.00 109.00   1.00   20.13    --  105.32  61.00  30.00   32
 26  ω     73.00 145.00   1.00   20.13    --  105.32  77.00 -60.00   72
 27  ω     77.00 142.00   1.00   20.13    --  105.32  77.00-180.00   65
 28  ω     73.00 168.00   1.00   20.13    --  105.32  77.00  90.00   95
 29  ω     34.00 117.00   1.00   20.13    --  105.32-125.00 -60.00   83
 30  ω     73.00  98.00   1.00   20.13    --  105.32  77.00-150.00   25
 31  ω     73.00 177.00   1.00   20.13    --  105.32  77.00 -90.00  104
 32  ω     77.00 113.00   1.00   20.13    --  105.32  61.00  90.00   36
 33  ω     76.00 103.00   1.00   20.13    --  105.32  61.00 -60.00   27
 34  ω     77.00 153.00   1.00   20.13    --  105.32  61.00  60.00   76
 35  ω     24.00  95.00   1.00   20.13    --  105.32 -94.00 -60.00   71
 36  ω     73.00  99.00   1.00   20.13    --  105.32  77.00  30.00   26
 37  ω     29.00  96.00   1.00   20.13    --  105.32 -94.00 120.00   67
 38  ω     73.00 100.00   1.00   20.13    --  105.32  77.00  60.00   27
 39  ω     73.00 177.00   1.00   20.13    --  105.32  77.00 150.00  104
 40  ω     73.00 174.00   1.00   20.13    --  105.32  77.00 120.00  101
 41  ω     44.00 101.00   1.00   20.13    --  105.32 -94.00   0.00   57
 42  ω     78.00 104.00   1.00   20.13    --  105.32  61.00-120.00   26
 43  ω     73.00 147.00   1.00   20.13    --  105.32  77.00-120.00   74
 44  ω     26.00 101.00   1.00   20.13    --  105.32 -94.00  60.00   75
 45  ω     73.00 174.00   1.00   20.13    --  105.32  77.00 -30.00  101
 46  ω    120.00 175.00   1.00   20.13    --  105.32  77.00   0.00   55
 47  ω     73.00  99.00   1.00   20.13    --  105.32  77.00   0.00   26
 48  ω     31.00 102.00   1.00   20.13    --  105.32 -94.00-180.00   71
 49  ω    111.00 173.00   1.00   20.13    --  105.32  77.00-150.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0510721000
_diffrn_orient_matrix_UB_12      0.1319721000
_diffrn_orient_matrix_UB_13      0.0312503000
_diffrn_orient_matrix_UB_21      -0.0558964000
_diffrn_orient_matrix_UB_22      0.1268182000
_diffrn_orient_matrix_UB_23      0.0186326000
_diffrn_orient_matrix_UB_31      -0.0054708000
_diffrn_orient_matrix_UB_32      -0.0635959000
_diffrn_orient_matrix_UB_33      0.1020868000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1956
_reflns_number_total             2051
_reflns_odcompleteness_completeness 99.92
_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 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.259
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2051
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0497
_refine_ls_restrained_S_all      1.047
_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)+(0.0577P)²+1.5221P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1261
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S001 S 0.62652(4) 0.28485(9) 0.41678(5) 0.0744(3) Uani 1 1 d . . . . .
N002 N 0.56121(8) 0.1756(2) 0.59681(11) 0.0456(4) Uani 1 1 d . . . . .
O003 O 0.63888(11) 0.1174(3) 0.38241(16) 0.0949(7) Uani 1 1 d . . . . .
C004 C 0.51911(10) 0.2263(2) 0.52460(14) 0.0437(5) Uani 1 1 d . . . . .
C005 C 0.500000 0.1931(4) 0.750000 0.0510(7) Uani 1 2 d S T P . .
O006 O 0.64672(14) 0.4218(3) 0.35798(17) 0.1189(10) Uani 1 1 d . . . . .
C007 C 0.45067(12) 0.2094(3) 0.53164(18) 0.0556(6) Uani 1 1 d . . . . .
C008 C 0.54326(13) 0.3006(3) 0.44246(15) 0.0544(6) Uani 1 1 d . . . . .
C009 C 0.53272(13) 0.0823(3) 0.67600(15) 0.0518(5) Uani 1 1 d . . . . .
C00A C 0.62544(10) 0.2383(3) 0.60532(18) 0.0548(6) Uani 1 1 d . . . . .
C00B C 0.65943(12) 0.3049(3) 0.5281(2) 0.0664(7) Uani 1 1 d . . . . .
C00C C 0.41023(15) 0.2737(4) 0.4618(2) 0.0750(8) Uani 1 1 d . . . . .
C00D C 0.5017(2) 0.3675(3) 0.37488(19) 0.0757(8) Uani 1 1 d . . . . .
C00E C 0.4352(2) 0.3546(4) 0.3843(2) 0.0868(11) Uani 1 1 d . . . . .
C00F C 0.65771(14) 0.2402(4) 0.6930(2) 0.0789(9) Uani 1 1 d . . . . .
C00G C 0.72190(16) 0.3777(4) 0.5390(4) 0.0970(13) Uani 1 1 d . . . . .
C00H C 0.71960(19) 0.3111(6) 0.7008(4) 0.1105(16) Uani 1 1 d . . . . .
C00I C 0.75091(18) 0.3804(6) 0.6247(5) 0.1226(18) Uani 1 1 d . . . . .
H00A H 0.5009(11) 0.001(3) 0.6492(17) 0.057(6) Uiso 1 1 d . . . . .
H00B H 0.5680(11) 0.015(3) 0.7033(17) 0.058(6) Uiso 1 1 d . . . . .
H005 H 0.5308(11) 0.268(3) 0.7778(16) 0.050(6) Uiso 1 1 d . . . . .
H007 H 0.4326(12) 0.154(3) 0.5854(18) 0.059(7) Uiso 1 1 d . . . . .
H00C H 0.3647(17) 0.262(4) 0.471(3) 0.094(11) Uiso 1 1 d . . . . .
H00D H 0.5204(14) 0.420(4) 0.317(2) 0.093(10) Uiso 1 1 d . . . . .
H00E H 0.4065(17) 0.400(4) 0.340(2) 0.104(11) Uiso 1 1 d . . . . .
H00H H 0.740(2) 0.319(6) 0.763(3) 0.133(15) Uiso 1 1 d . . . . .
H00I H 0.793(2) 0.432(5) 0.636(3) 0.136(14) Uiso 1 1 d . . . . .
H00G H 0.7355(18) 0.418(5) 0.482(3) 0.109(14) Uiso 1 1 d . . . . .
H00F H 0.6353(17) 0.193(4) 0.752(3) 0.100(12) 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
S001 O003 1.441(2) . ?
S001 O006 1.433(2) . ?
S001 C008 1.733(3) . ?
S001 C00B 1.725(3) . ?
N002 C004 1.395(3) . ?
N002 C009 1.467(3) . ?
N002 C00A 1.401(3) . ?
C004 C007 1.399(3) . ?
C004 C008 1.397(3) . ?
C005 C009 1.524(3) . ?
C005 C009 1.524(3) 3_656 ?
C005 H005 0.95(2) . ?
C005 H005 0.95(2) 3_656 ?
C007 C00C 1.386(4) . ?
C007 H007 0.95(3) . ?
C008 C00D 1.384(4) . ?
C009 H00A 0.99(3) . ?
C009 H00B 0.97(2) . ?
C00A C00B 1.400(4) . ?
C00A C00F 1.407(4) . ?
C00B C00G 1.402(4) . ?
C00C C00E 1.373(5) . ?
C00C H00C 0.94(3) . ?
C00D C00E 1.360(5) . ?
C00D H00D 0.99(3) . ?
C00E H00E 0.93(4) . ?
C00F C00H 1.381(5) . ?
C00F H00F 1.03(4) . ?
C00G C00I 1.353(7) . ?
C00G H00G 0.91(4) . ?
C00H C00I 1.369(7) . ?
C00H H00H 0.98(4) . ?
C00I H00I 0.96(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O003 S001 C008 107.94(12) . . ?
O003 S001 C00B 109.21(14) . . ?
O006 S001 O003 117.08(14) . . ?
O006 S001 C008 110.29(15) . . ?
O006 S001 C00B 110.73(14) . . ?
C00B S001 C008 100.23(11) . . ?
C004 N002 C009 118.00(18) . . ?
C004 N002 C00A 122.04(18) . . ?
C00A N002 C009 118.71(19) . . ?
N002 C004 C007 121.83(19) . . ?
N002 C004 C008 121.5(2) . . ?
C008 C004 C007 116.7(2) . . ?
C009 C005 C009 109.4(2) . 3_656 ?
C009 C005 H005 111.2(14) . 3_656 ?
C009 C005 H005 111.3(14) 3_656 3_656 ?
C009 C005 H005 111.2(14) 3_656 . ?
C009 C005 H005 111.3(14) . . ?
H005 C005 H005 102(3) . 3_656 ?
C004 C007 H007 118.8(15) . . ?
C00C C007 C004 120.1(3) . . ?
C00C C007 H007 121.1(15) . . ?
C004 C008 S001 119.17(18) . . ?
C00D C008 S001 118.4(2) . . ?
C00D C008 C004 121.9(3) . . ?
N002 C009 C005 114.12(18) . . ?
N002 C009 H00A 107.0(14) . . ?
N002 C009 H00B 107.1(14) . . ?
C005 C009 H00A 111.0(14) . . ?
C005 C009 H00B 111.2(14) . . ?
H00A C009 H00B 106(2) . . ?
N002 C00A C00F 120.9(3) . . ?
C00B C00A N002 121.7(2) . . ?
C00B C00A C00F 117.4(3) . . ?
C00A C00B S001 119.55(19) . . ?
C00A C00B C00G 121.0(3) . . ?
C00G C00B S001 119.3(3) . . ?
C007 C00C H00C 116(2) . . ?
C00E C00C C007 122.0(3) . . ?
C00E C00C H00C 122(2) . . ?
C008 C00D H00D 120.0(18) . . ?
C00E C00D C008 120.5(3) . . ?
C00E C00D H00D 119.5(17) . . ?
C00C C00E H00E 120(2) . . ?
C00D C00E C00C 118.7(3) . . ?
C00D C00E H00E 122(2) . . ?
C00A C00F H00F 121(2) . . ?
C00H C00F C00A 119.9(4) . . ?
C00H C00F H00F 119(2) . . ?
C00B C00G H00G 109(2) . . ?
C00I C00G C00B 119.9(4) . . ?
C00I C00G H00G 131(2) . . ?
C00F C00H H00H 119(3) . . ?
C00I C00H C00F 121.5(4) . . ?
C00I C00H H00H 119(3) . . ?
C00G C00I C00H 120.2(3) . . ?
C00G C00I H00I 123(3) . . ?
C00H C00I H00I 117(3) . . ?

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 C008 C00D C00E 167.9(2) . . . . ?
S001 C00B C00G C00I -174.0(3) . . . . ?
N002 C004 C007 C00C 174.7(2) . . . . ?
N002 C004 C008 S001 15.5(3) . . . . ?
N002 C004 C008 C00D -173.0(2) . . . . ?
N002 C00A C00B S001 -8.8(3) . . . . ?
N002 C00A C00B C00G 175.5(2) . . . . ?
N002 C00A C00F C00H -176.4(3) . . . . ?
O003 S001 C008 C004 76.3(2) . . . . ?
O003 S001 C008 C00D -95.5(2) . . . . ?
O003 S001 C00B C00A -78.7(2) . . . . ?
O003 S001 C00B C00G 97.0(2) . . . . ?
C004 N002 C009 C005 -81.6(2) . . . . ?
C004 N002 C00A C00B -23.2(3) . . . . ?
C004 N002 C00A C00F 155.3(2) . . . . ?
C004 C007 C00C C00E 0.2(4) . . . . ?
C004 C008 C00D C00E -3.6(4) . . . . ?
O006 S001 C008 C004 -154.65(18) . . . . ?
O006 S001 C008 C00D 33.6(2) . . . . ?
O006 S001 C00B C00A 150.9(2) . . . . ?
O006 S001 C00B C00G -33.3(3) . . . . ?
C007 C004 C008 S001 -166.02(16) . . . . ?
C007 C004 C008 C00D 5.5(3) . . . . ?
C007 C00C C00E C00D 1.9(4) . . . . ?
C008 S001 C00B C00A 34.5(2) . . . . ?
C008 S001 C00B C00G -149.7(2) . . . . ?
C008 C004 C007 C00C -3.7(3) . . . . ?
C008 C00D C00E C00C -0.2(4) . . . . ?
C009 N002 C004 C007 8.1(3) . . . . ?
C009 N002 C004 C008 -173.48(18) . . . . ?
C009 N002 C00A C00B 169.8(2) . . . . ?
C009 N002 C00A C00F -11.8(3) . . . . ?
C009 C005 C009 N002 175.2(2) 3_656 . . . ?
C00A N002 C004 C007 -158.96(19) . . . . ?
C00A N002 C004 C008 19.4(3) . . . . ?
C00A N002 C009 C005 86.0(2) . . . . ?
C00A C00B C00G C00I 1.7(4) . . . . ?
C00A C00F C00H C00I -0.1(5) . . . . ?
C00B S001 C008 C004 -37.89(19) . . . . ?
C00B S001 C008 C00D 150.33(19) . . . . ?
C00B C00A C00F C00H 2.1(4) . . . . ?
C00B C00G C00I C00H 0.4(5) . . . . ?
C00F C00A C00B S001 172.7(2) . . . . ?
C00F C00A C00B C00G -2.9(4) . . . . ?
C00F C00H C00I C00G -1.2(6) . . . . ?

_olex2_date_sample_data_collection 2020-08-29
_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 1.403
_oxdiff_exptl_absorpt_empirical_full_min 0.818
