# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_mxt-1-2
_database_code_depnum_ccdc_archive 'CCDC 2090357'
loop_
_audit_author_name
_audit_author_address
'Xiangtai Meng'
;Nanjing Forestry University
China
;
_audit_update_record             
;
2021-06-16 deposited with the CCDC.	2022-05-13 downloaded from the CCDC.
;
_audit_creation_date             2020-08-23
_audit_creation_method           
;
Olex2 1.3-alpha
(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 H21 N3 O2 S'
_chemical_formula_sum            'C27 H21 N3 O2 S'
_chemical_formula_weight         451.53
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8859(10)
_cell_length_b                   9.9067(9)
_cell_length_c                   23.766(2)
_cell_angle_alpha                89.459(7)
_cell_angle_beta                 81.983(8)
_cell_angle_gamma                73.840(8)
_cell_volume                     2212.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4044
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.3040
_cell_measurement_theta_min      2.4700
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78412
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0812
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            15379
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.141
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_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    -16.00  85.00   1.00    4.50    --   11.90  57.00   0.00  101
  2  ω    -16.00  79.00   1.00    4.50    --   11.90  77.00 120.00   95
  3  ω     28.00  53.00   1.00    4.50    --   11.90 -99.00-150.00   25
  4  ω    -56.00  37.00   1.00    4.50    --   11.90 -57.00-150.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0159782000
_diffrn_orient_matrix_UB_12      0.0619009000
_diffrn_orient_matrix_UB_13      0.0173206000
_diffrn_orient_matrix_UB_21      -0.0278193000
_diffrn_orient_matrix_UB_22      0.0408116000
_diffrn_orient_matrix_UB_23      -0.0226131000
_diffrn_orient_matrix_UB_31      -0.0683124000
_diffrn_orient_matrix_UB_32      -0.0080472000
_diffrn_orient_matrix_UB_33      0.0099036000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6068
_reflns_number_total             7780
_reflns_odcompleteness_completeness 99.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.439
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         7780
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1101
_refine_ls_R_factor_gt           0.0888
_refine_ls_restrained_S_all      1.068
_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)+(0.0401P)²+9.8749P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1899
_refine_ls_wR_factor_ref         0.2028
_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:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C25(H25), C26(H26), C29(H29), C30(H30), C31(H31), C32(H32), C37(H37),
 C38(H38), C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45), C46(H46),
  C47(H47), C49(H49), C50(H50), C52(H52), C53(H53)
2.b Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C), C54(H54A,H54B,H54C)
;
_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
S1 S 0.34496(13) 0.52415(13) 0.30630(5) 0.0252(3) Uani 1 1 d . . . . .
O1 O 0.4306(4) 0.3840(4) 0.30983(15) 0.0330(9) Uani 1 1 d . . . . .
O2 O 0.3847(4) 0.6099(4) 0.26187(14) 0.0314(8) Uani 1 1 d . . . . .
N1 N 0.2530(4) 0.6522(4) 0.51716(17) 0.0259(9) Uani 1 1 d . . . . .
N2 N 0.2941(5) 0.4333(4) 0.42566(18) 0.0297(10) Uani 1 1 d . . . . .
N3 N 0.3450(4) 0.6094(4) 0.36741(17) 0.0252(9) Uani 1 1 d . . . . .
C1 C 0.2981(5) 0.7960(5) 0.4317(2) 0.0225(10) Uani 1 1 d . . . . .
C2 C 0.2912(5) 0.9340(5) 0.4495(2) 0.0265(11) Uani 1 1 d . . . . .
H2 H 0.266715 0.962584 0.488508 0.032 Uiso 1 1 calc R U . . .
C3 C 0.3212(6) 1.0267(6) 0.4085(2) 0.0337(13) Uani 1 1 d . . . . .
H3 H 0.319523 1.119058 0.419614 0.040 Uiso 1 1 calc R U . . .
C4 C 0.3534(6) 0.9853(6) 0.3517(2) 0.0328(12) Uani 1 1 d . . . . .
H4 H 0.369997 1.051673 0.324390 0.039 Uiso 1 1 calc R U . . .
C5 C 0.3623(5) 0.8501(5) 0.3331(2) 0.0279(11) Uani 1 1 d . . . . .
H5 H 0.386876 0.822437 0.293970 0.033 Uiso 1 1 calc R U . . .
C6 C 0.3337(5) 0.7567(5) 0.3744(2) 0.0223(10) Uani 1 1 d . . . . .
C7 C 0.3070(5) 0.5568(5) 0.4211(2) 0.0239(11) Uani 1 1 d . . . . .
C8 C 0.2805(5) 0.6761(5) 0.4648(2) 0.0207(10) Uani 1 1 d . . . . .
C9 C 0.2612(5) 0.3707(5) 0.4780(2) 0.0216(10) Uani 1 1 d . . . . .
C10 C 0.1284(5) 0.3490(5) 0.4918(2) 0.0305(12) Uani 1 1 d . . . . .
H10 H 0.056680 0.383598 0.468328 0.037 Uiso 1 1 calc R U . . .
C11 C 0.1012(6) 0.2766(6) 0.5398(2) 0.0347(13) Uani 1 1 d . . . . .
H11 H 0.009106 0.264338 0.550031 0.042 Uiso 1 1 calc R U . . .
C12 C 0.2050(6) 0.2218(5) 0.5734(2) 0.0319(12) Uani 1 1 d . . . . .
H12 H 0.184813 0.172099 0.606410 0.038 Uiso 1 1 calc R U . . .
C13 C 0.3380(5) 0.2397(6) 0.5586(2) 0.0321(12) Uani 1 1 d . . . . .
H13 H 0.411179 0.199968 0.580826 0.039 Uiso 1 1 calc R U . . .
C14 C 0.3657(6) 0.3153(6) 0.5114(2) 0.0352(13) Uani 1 1 d . . . . .
H14 H 0.457382 0.329113 0.501778 0.042 Uiso 1 1 calc R U . . .
C15 C 0.2174(5) 0.7583(5) 0.5607(2) 0.0243(11) Uani 1 1 d . . . . .
C16 C 0.3129(5) 0.7539(5) 0.5995(2) 0.0269(11) Uani 1 1 d . . . . .
H16 H 0.404263 0.687588 0.593914 0.032 Uiso 1 1 calc R U . . .
C17 C 0.2735(6) 0.8466(6) 0.6459(2) 0.0299(12) Uani 1 1 d . . . . .
H17 H 0.339482 0.845146 0.671604 0.036 Uiso 1 1 calc R U . . .
C18 C 0.1399(6) 0.9411(5) 0.6556(2) 0.0293(12) Uani 1 1 d . . . . .
H18 H 0.113026 1.002607 0.688165 0.035 Uiso 1 1 calc R U . . .
C19 C 0.0456(6) 0.9454(5) 0.6172(2) 0.0299(12) Uani 1 1 d . . . . .
H19 H -0.046718 1.009874 0.623701 0.036 Uiso 1 1 calc R U . . .
C20 C 0.0849(5) 0.8562(5) 0.5694(2) 0.0272(11) Uani 1 1 d . . . . .
H20 H 0.020788 0.862350 0.542563 0.033 Uiso 1 1 calc R U . . .
C21 C 0.1669(5) 0.5283(5) 0.3064(2) 0.0236(11) Uani 1 1 d . . . . .
C22 C 0.1192(6) 0.4147(5) 0.3266(2) 0.0276(11) Uani 1 1 d . . . . .
H22 H 0.183238 0.333376 0.339140 0.033 Uiso 1 1 calc R U . . .
C23 C -0.0230(5) 0.4224(5) 0.3281(2) 0.0281(12) Uani 1 1 d . . . . .
H23 H -0.056253 0.345450 0.341993 0.034 Uiso 1 1 calc R U . . .
C24 C -0.1174(5) 0.5387(5) 0.3100(2) 0.0260(11) Uani 1 1 d . . . . .
C25 C -0.0673(5) 0.6498(5) 0.2885(2) 0.0302(12) Uani 1 1 d . . . . .
H25 H -0.130990 0.729675 0.274897 0.036 Uiso 1 1 calc R U . . .
C26 C 0.0747(6) 0.6451(5) 0.2869(2) 0.0290(12) Uani 1 1 d . . . . .
H26 H 0.108211 0.721414 0.272447 0.035 Uiso 1 1 calc R U . . .
C27 C -0.2740(6) 0.5477(6) 0.3149(2) 0.0384(14) Uani 1 1 d . . . . .
H27A H -0.285324 0.464384 0.296333 0.058 Uiso 1 1 calc R U . . .
H27B H -0.323360 0.632319 0.296309 0.058 Uiso 1 1 calc R U . . .
H27C H -0.314578 0.552293 0.355072 0.058 Uiso 1 1 calc R U . . .
S2 S 0.20758(13) 0.05997(13) 0.19069(5) 0.0243(3) Uani 1 1 d . . . . .
O3 O 0.2943(4) -0.0820(4) 0.18817(15) 0.0329(9) Uani 1 1 d . . . . .
O4 O 0.2173(4) 0.1546(4) 0.23406(14) 0.0320(8) Uani 1 1 d . . . . .
N4 N 0.2496(4) 0.1328(4) 0.12862(16) 0.0241(9) Uani 1 1 d . . . . .
N5 N 0.2329(4) -0.0525(4) 0.07243(17) 0.0265(9) Uani 1 1 d . . . . .
N6 N 0.2612(4) 0.1476(4) -0.02092(17) 0.0255(9) Uani 1 1 d . . . . .
C28 C 0.2493(5) 0.2761(5) 0.1206(2) 0.0219(10) Uani 1 1 d . . . . .
C29 C 0.2583(5) 0.3755(5) 0.1604(2) 0.0275(11) Uani 1 1 d . . . . .
H29 H 0.258151 0.355047 0.199534 0.033 Uiso 1 1 calc R U . . .
C30 C 0.2675(5) 0.5055(5) 0.1403(2) 0.0312(12) Uani 1 1 d . . . . .
H30 H 0.272344 0.574983 0.166600 0.037 Uiso 1 1 calc R U . . .
C31 C 0.2700(6) 0.5373(5) 0.0836(2) 0.0309(12) Uani 1 1 d . . . . .
H31 H 0.277118 0.627155 0.071566 0.037 Uiso 1 1 calc R U . . .
C32 C 0.2620(5) 0.4382(5) 0.0437(2) 0.0275(11) Uani 1 1 d . . . . .
H32 H 0.263463 0.459408 0.004624 0.033 Uiso 1 1 calc R U . . .
C33 C 0.2518(5) 0.3057(5) 0.0629(2) 0.0222(10) Uani 1 1 d . . . . .
C34 C 0.2536(5) 0.1792(5) 0.0308(2) 0.0204(10) Uani 1 1 d . . . . .
C35 C 0.2474(5) 0.0697(5) 0.0753(2) 0.0224(10) Uani 1 1 d . . . . .
C36 C 0.2576(5) 0.2459(5) -0.0654(2) 0.0233(11) Uani 1 1 d . . . . .
C37 C 0.1307(5) 0.3419(5) -0.0730(2) 0.0285(11) Uani 1 1 d . . . . .
H37 H 0.047973 0.351272 -0.045989 0.034 Uiso 1 1 calc R U . . .
C38 C 0.1253(6) 0.4255(5) -0.1211(2) 0.0322(12) Uani 1 1 d . . . . .
H38 H 0.038318 0.491028 -0.127046 0.039 Uiso 1 1 calc R U . . .
C39 C 0.2457(6) 0.4126(5) -0.1597(2) 0.0341(13) Uani 1 1 d . . . . .
H39 H 0.241425 0.468409 -0.192488 0.041 Uiso 1 1 calc R U . . .
C40 C 0.3731(6) 0.3188(6) -0.1510(2) 0.0326(12) Uani 1 1 d . . . . .
H40 H 0.456712 0.312968 -0.177147 0.039 Uiso 1 1 calc R U . . .
C41 C 0.3795(5) 0.2329(5) -0.1042(2) 0.0278(11) Uani 1 1 d . . . . .
H41 H 0.466276 0.166110 -0.098913 0.033 Uiso 1 1 calc R U . . .
C42 C 0.2397(5) -0.1247(5) 0.0202(2) 0.0235(11) Uani 1 1 d . . . . .
C43 C 0.1197(5) -0.1535(5) 0.0065(2) 0.0282(12) Uani 1 1 d . . . . .
H43 H 0.030810 -0.116920 0.029814 0.034 Uiso 1 1 calc R U . . .
C44 C 0.1286(6) -0.2365(5) -0.0417(2) 0.0311(12) Uani 1 1 d . . . . .
H44 H 0.045281 -0.254170 -0.051828 0.037 Uiso 1 1 calc R U . . .
C45 C 0.2584(6) -0.2927(5) -0.0748(2) 0.0303(12) Uani 1 1 d . . . . .
H45 H 0.264650 -0.349754 -0.107476 0.036 Uiso 1 1 calc R U . . .
C46 C 0.3782(5) -0.2664(5) -0.0604(2) 0.0306(12) Uani 1 1 d . . . . .
H46 H 0.467698 -0.307033 -0.082748 0.037 Uiso 1 1 calc R U . . .
C47 C 0.3702(5) -0.1806(6) -0.0132(2) 0.0298(12) Uani 1 1 d . . . . .
H47 H 0.453184 -0.160620 -0.004006 0.036 Uiso 1 1 calc R U . . .
C48 C 0.0295(5) 0.0664(5) 0.19186(19) 0.0225(10) Uani 1 1 d . . . . .
C49 C -0.0069(6) -0.0562(5) 0.1763(2) 0.0273(11) Uani 1 1 d . . . . .
H49 H 0.065018 -0.140477 0.164227 0.033 Uiso 1 1 calc R U . . .
C50 C -0.1481(5) -0.0497(6) 0.1791(2) 0.0299(12) Uani 1 1 d . . . . .
H50 H -0.173422 -0.131077 0.169065 0.036 Uiso 1 1 calc R U . . .
C51 C -0.2545(5) 0.0724(5) 0.1960(2) 0.0274(11) Uani 1 1 d . . . . .
C52 C -0.2165(5) 0.1920(5) 0.2107(2) 0.0282(11) Uani 1 1 d . . . . .
H52 H -0.288640 0.276605 0.222122 0.034 Uiso 1 1 calc R U . . .
C53 C -0.0752(5) 0.1881(5) 0.2087(2) 0.0269(11) Uani 1 1 d . . . . .
H53 H -0.050488 0.269680 0.218942 0.032 Uiso 1 1 calc R U . . .
C54 C -0.4095(6) 0.0794(6) 0.1988(3) 0.0405(14) Uani 1 1 d . . . . .
H54A H -0.467543 0.160767 0.222648 0.061 Uiso 1 1 calc R U . . .
H54B H -0.426026 -0.006774 0.215146 0.061 Uiso 1 1 calc R U . . .
H54C H -0.435806 0.088858 0.160392 0.061 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.419(4) . ?
S1 O2 1.429(4) . ?
S1 N3 1.687(4) . ?
S1 C21 1.749(5) . ?
N1 C8 1.271(6) . ?
N1 C15 1.418(6) . ?
N2 C7 1.266(6) . ?
N2 C9 1.423(6) . ?
N3 C6 1.442(6) . ?
N3 C7 1.416(6) . ?
C1 C2 1.414(7) . ?
C1 C6 1.390(7) . ?
C1 C8 1.456(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.382(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.397(7) . ?
C7 C8 1.523(7) . ?
C9 C10 1.383(7) . ?
C9 C14 1.379(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.377(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.375(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.373(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(7) . ?
C15 C20 1.386(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.380(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(7) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(7) . ?
C21 C26 1.380(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(7) . ?
C24 C25 1.393(7) . ?
C24 C27 1.513(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(7) . ?
C26 H26 0.9500 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
S2 O3 1.426(4) . ?
S2 O4 1.431(4) . ?
S2 N4 1.686(4) . ?
S2 C48 1.741(5) . ?
N4 C28 1.430(6) . ?
N4 C35 1.423(6) . ?
N5 C35 1.262(6) . ?
N5 C42 1.423(6) . ?
N6 C34 1.258(6) . ?
N6 C36 1.428(6) . ?
C28 C29 1.402(7) . ?
C28 C33 1.396(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(7) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.396(7) . ?
C32 H32 0.9500 . ?
C32 C33 1.411(7) . ?
C33 C34 1.468(7) . ?
C34 C35 1.516(6) . ?
C36 C37 1.381(7) . ?
C36 C41 1.387(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.404(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.373(8) . ?
C39 H39 0.9500 . ?
C39 C40 1.381(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.376(7) . ?
C42 C47 1.388(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.394(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.370(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.392(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.424(7) . ?
C48 C53 1.373(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.371(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.384(7) . ?
C51 C52 1.399(7) . ?
C51 C54 1.506(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.381(7) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 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
O1 S1 O2 119.3(2) . . ?
O1 S1 N3 107.0(2) . . ?
O1 S1 C21 110.7(2) . . ?
O2 S1 N3 105.4(2) . . ?
O2 S1 C21 108.9(2) . . ?
N3 S1 C21 104.3(2) . . ?
C8 N1 C15 123.2(4) . . ?
C7 N2 C9 124.7(4) . . ?
C6 N3 S1 126.5(3) . . ?
C7 N3 S1 121.6(3) . . ?
C7 N3 C6 108.7(4) . . ?
C2 C1 C8 130.5(5) . . ?
C6 C1 C2 119.7(4) . . ?
C6 C1 C8 109.7(4) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(5) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 118.8 . . ?
C3 C4 C5 122.4(5) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 H5 121.5 . . ?
C4 C5 C6 117.1(5) . . ?
C6 C5 H5 121.5 . . ?
C1 C6 N3 109.5(4) . . ?
C1 C6 C5 121.9(5) . . ?
C5 C6 N3 128.4(5) . . ?
N2 C7 N3 121.1(4) . . ?
N2 C7 C8 131.8(4) . . ?
N3 C7 C8 107.0(4) . . ?
N1 C8 C1 136.1(5) . . ?
N1 C8 C7 119.0(4) . . ?
C1 C8 C7 104.9(4) . . ?
C10 C9 N2 119.4(4) . . ?
C14 C9 N2 120.4(4) . . ?
C14 C9 C10 119.6(5) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 C9 119.3(5) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 119.4 . . ?
C12 C11 C10 121.2(5) . . ?
C12 C11 H11 119.4 . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.3(5) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C9 C14 C13 120.4(5) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C16 C15 N1 118.8(4) . . ?
C20 C15 N1 121.6(4) . . ?
C20 C15 C16 119.3(5) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 C15 119.7(5) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.0(5) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.4 . . ?
C17 C18 C19 119.3(5) . . ?
C19 C18 H18 120.4 . . ?
C18 C19 H19 119.8 . . ?
C18 C19 C20 120.5(5) . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 120.2(5) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 S1 119.9(4) . . ?
C26 C21 S1 119.5(4) . . ?
C26 C21 C22 120.7(5) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.8(5) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 119.2 . . ?
C24 C23 C22 121.6(5) . . ?
C24 C23 H23 119.2 . . ?
C23 C24 C25 118.9(4) . . ?
C23 C24 C27 120.6(5) . . ?
C25 C24 C27 120.5(5) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 C24 120.7(5) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 119.4(5) . . ?
C21 C26 H26 120.3 . . ?
C25 C26 H26 120.3 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O3 S2 O4 119.5(2) . . ?
O3 S2 N4 107.4(2) . . ?
O3 S2 C48 110.7(2) . . ?
O4 S2 N4 105.4(2) . . ?
O4 S2 C48 108.5(2) . . ?
N4 S2 C48 104.0(2) . . ?
C28 N4 S2 126.6(3) . . ?
C35 N4 S2 121.8(3) . . ?
C35 N4 C28 109.1(4) . . ?
C35 N5 C42 123.3(4) . . ?
C34 N6 C36 123.9(4) . . ?
C29 C28 N4 128.9(4) . . ?
C33 C28 N4 109.6(4) . . ?
C33 C28 C29 121.3(4) . . ?
C28 C29 H29 121.4 . . ?
C30 C29 C28 117.3(5) . . ?
C30 C29 H29 121.4 . . ?
C29 C30 H30 118.7 . . ?
C31 C30 C29 122.6(5) . . ?
C31 C30 H30 118.7 . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.3(5) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 120.8 . . ?
C31 C32 C33 118.4(5) . . ?
C33 C32 H32 120.8 . . ?
C28 C33 C32 120.2(4) . . ?
C28 C33 C34 109.4(4) . . ?
C32 C33 C34 130.3(4) . . ?
N6 C34 C33 135.2(4) . . ?
N6 C34 C35 120.0(4) . . ?
C33 C34 C35 104.8(4) . . ?
N4 C35 C34 107.0(4) . . ?
N5 C35 N4 120.8(4) . . ?
N5 C35 C34 132.0(4) . . ?
C37 C36 N6 120.0(4) . . ?
C37 C36 C41 120.8(5) . . ?
C41 C36 N6 118.8(4) . . ?
C36 C37 H37 120.4 . . ?
C36 C37 C38 119.2(5) . . ?
C38 C37 H37 120.4 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.1(5) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C40 120.3(5) . . ?
C40 C39 H39 119.9 . . ?
C39 C40 H40 119.8 . . ?
C39 C40 C41 120.3(5) . . ?
C41 C40 H40 119.8 . . ?
C36 C41 C40 119.2(5) . . ?
C36 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C43 C42 N5 119.6(5) . . ?
C43 C42 C47 120.0(5) . . ?
C47 C42 N5 119.8(4) . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0(5) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 119.9(5) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 119.9(5) . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.7(5) . . ?
C47 C46 H46 119.7 . . ?
C42 C47 C46 119.4(5) . . ?
C42 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C49 C48 S2 119.6(4) . . ?
C53 C48 S2 120.1(4) . . ?
C53 C48 C49 120.3(5) . . ?
C48 C49 H49 120.7 . . ?
C50 C49 C48 118.5(5) . . ?
C50 C49 H49 120.7 . . ?
C49 C50 H50 119.1 . . ?
C49 C50 C51 121.7(5) . . ?
C51 C50 H50 119.1 . . ?
C50 C51 C52 118.9(5) . . ?
C50 C51 C54 121.6(5) . . ?
C52 C51 C54 119.5(5) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.6(5) . . ?
C53 C52 H52 119.7 . . ?
C48 C53 C52 120.0(5) . . ?
C48 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 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
S1 N3 C6 C1 163.6(3) . . . . ?
S1 N3 C6 C5 -20.9(7) . . . . ?
S1 N3 C7 N2 11.7(6) . . . . ?
S1 N3 C7 C8 -165.2(3) . . . . ?
S1 C21 C22 C23 177.8(4) . . . . ?
S1 C21 C26 C25 -178.2(4) . . . . ?
O1 S1 N3 C6 148.9(4) . . . . ?
O1 S1 N3 C7 -53.6(4) . . . . ?
O1 S1 C21 C22 19.4(5) . . . . ?
O1 S1 C21 C26 -161.1(4) . . . . ?
O2 S1 N3 C6 21.0(4) . . . . ?
O2 S1 N3 C7 178.5(4) . . . . ?
O2 S1 C21 C22 152.5(4) . . . . ?
O2 S1 C21 C26 -28.0(5) . . . . ?
N1 C15 C16 C17 -172.7(4) . . . . ?
N1 C15 C20 C19 170.5(4) . . . . ?
N2 C7 C8 N1 7.8(8) . . . . ?
N2 C7 C8 C1 -173.3(5) . . . . ?
N2 C9 C10 C11 174.0(5) . . . . ?
N2 C9 C14 C13 -172.2(5) . . . . ?
N3 S1 C21 C22 -95.3(4) . . . . ?
N3 S1 C21 C26 84.2(4) . . . . ?
N3 C7 C8 N1 -175.7(4) . . . . ?
N3 C7 C8 C1 3.1(5) . . . . ?
C1 C2 C3 C4 1.6(7) . . . . ?
C2 C1 C6 N3 175.4(4) . . . . ?
C2 C1 C6 C5 -0.4(7) . . . . ?
C2 C1 C8 N1 1.1(9) . . . . ?
C2 C1 C8 C7 -177.5(5) . . . . ?
C2 C3 C4 C5 -2.3(8) . . . . ?
C3 C4 C5 C6 1.6(8) . . . . ?
C4 C5 C6 N3 -175.2(4) . . . . ?
C4 C5 C6 C1 -0.2(7) . . . . ?
C6 N3 C7 N2 172.7(4) . . . . ?
C6 N3 C7 C8 -4.2(5) . . . . ?
C6 C1 C2 C3 -0.3(7) . . . . ?
C6 C1 C8 N1 177.7(5) . . . . ?
C6 C1 C8 C7 -0.9(5) . . . . ?
C7 N2 C9 C10 108.7(6) . . . . ?
C7 N2 C9 C14 -79.9(7) . . . . ?
C7 N3 C6 C1 3.7(5) . . . . ?
C7 N3 C6 C5 179.2(5) . . . . ?
C8 N1 C15 C16 -112.5(5) . . . . ?
C8 N1 C15 C20 74.6(6) . . . . ?
C8 C1 C2 C3 176.1(5) . . . . ?
C8 C1 C6 N3 -1.6(5) . . . . ?
C8 C1 C6 C5 -177.5(4) . . . . ?
C9 N2 C7 N3 177.7(4) . . . . ?
C9 N2 C7 C8 -6.3(8) . . . . ?
C9 C10 C11 C12 -2.1(8) . . . . ?
C10 C9 C14 C13 -0.7(8) . . . . ?
C10 C11 C12 C13 0.0(8) . . . . ?
C11 C12 C13 C14 1.8(8) . . . . ?
C12 C13 C14 C9 -1.4(9) . . . . ?
C14 C9 C10 C11 2.4(8) . . . . ?
C15 N1 C8 C1 6.0(8) . . . . ?
C15 N1 C8 C7 -175.6(4) . . . . ?
C15 C16 C17 C18 1.7(7) . . . . ?
C16 C15 C20 C19 -2.4(7) . . . . ?
C16 C17 C18 C19 -1.7(8) . . . . ?
C17 C18 C19 C20 -0.3(7) . . . . ?
C18 C19 C20 C15 2.4(7) . . . . ?
C20 C15 C16 C17 0.3(7) . . . . ?
C21 S1 N3 C6 -93.7(4) . . . . ?
C21 S1 N3 C7 63.7(4) . . . . ?
C21 C22 C23 C24 0.3(8) . . . . ?
C22 C21 C26 C25 1.3(8) . . . . ?
C22 C23 C24 C25 1.4(8) . . . . ?
C22 C23 C24 C27 -176.9(5) . . . . ?
C23 C24 C25 C26 -1.8(8) . . . . ?
C24 C25 C26 C21 0.4(8) . . . . ?
C26 C21 C22 C23 -1.7(7) . . . . ?
C27 C24 C25 C26 176.5(5) . . . . ?
S2 N4 C28 C29 21.6(7) . . . . ?
S2 N4 C28 C33 -164.0(3) . . . . ?
S2 N4 C35 N5 -9.8(6) . . . . ?
S2 N4 C35 C34 166.0(3) . . . . ?
S2 C48 C49 C50 178.2(4) . . . . ?
S2 C48 C53 C52 -178.7(4) . . . . ?
O3 S2 N4 C28 -146.6(4) . . . . ?
O3 S2 N4 C35 53.4(4) . . . . ?
O3 S2 C48 C49 -15.6(4) . . . . ?
O3 S2 C48 C53 163.3(4) . . . . ?
O4 S2 N4 C28 -18.2(4) . . . . ?
O4 S2 N4 C35 -178.1(4) . . . . ?
O4 S2 C48 C49 -148.5(4) . . . . ?
O4 S2 C48 C53 30.3(4) . . . . ?
N4 S2 C48 C49 99.6(4) . . . . ?
N4 S2 C48 C53 -81.6(4) . . . . ?
N4 C28 C29 C30 174.8(5) . . . . ?
N4 C28 C33 C32 -175.6(4) . . . . ?
N4 C28 C33 C34 0.1(5) . . . . ?
N5 C42 C43 C44 -173.5(4) . . . . ?
N5 C42 C47 C46 171.7(4) . . . . ?
N6 C34 C35 N4 176.0(4) . . . . ?
N6 C34 C35 N5 -8.9(8) . . . . ?
N6 C36 C37 C38 -171.9(4) . . . . ?
N6 C36 C41 C40 173.5(4) . . . . ?
C28 N4 C35 N5 -172.9(4) . . . . ?
C28 N4 C35 C34 3.0(5) . . . . ?
C28 C29 C30 C31 -0.9(8) . . . . ?
C28 C33 C34 N6 -176.8(5) . . . . ?
C28 C33 C34 C35 1.7(5) . . . . ?
C29 C28 C33 C32 -0.7(7) . . . . ?
C29 C28 C33 C34 175.0(4) . . . . ?
C29 C30 C31 C32 0.5(8) . . . . ?
C30 C31 C32 C33 -0.1(8) . . . . ?
C31 C32 C33 C28 0.2(7) . . . . ?
C31 C32 C33 C34 -174.4(5) . . . . ?
C32 C33 C34 N6 -1.8(9) . . . . ?
C32 C33 C34 C35 176.7(5) . . . . ?
C33 C28 C29 C30 1.0(7) . . . . ?
C33 C34 C35 N4 -2.8(5) . . . . ?
C33 C34 C35 N5 172.3(5) . . . . ?
C34 N6 C36 C37 -75.0(6) . . . . ?
C34 N6 C36 C41 112.0(6) . . . . ?
C35 N4 C28 C29 -176.4(5) . . . . ?
C35 N4 C28 C33 -2.0(5) . . . . ?
C35 N5 C42 C43 -113.3(5) . . . . ?
C35 N5 C42 C47 74.6(6) . . . . ?
C36 N6 C34 C33 -6.1(9) . . . . ?
C36 N6 C34 C35 175.5(4) . . . . ?
C36 C37 C38 C39 -0.8(8) . . . . ?
C37 C36 C41 C40 0.5(7) . . . . ?
C37 C38 C39 C40 -0.9(8) . . . . ?
C38 C39 C40 C41 2.3(8) . . . . ?
C39 C40 C41 C36 -2.2(8) . . . . ?
C41 C36 C37 C38 0.9(7) . . . . ?
C42 N5 C35 N4 -175.5(4) . . . . ?
C42 N5 C35 C34 9.8(8) . . . . ?
C42 C43 C44 C45 1.8(7) . . . . ?
C43 C42 C47 C46 -0.3(7) . . . . ?
C43 C44 C45 C46 -0.4(8) . . . . ?
C44 C45 C46 C47 -1.4(8) . . . . ?
C45 C46 C47 C42 1.7(8) . . . . ?
C47 C42 C43 C44 -1.4(7) . . . . ?
C48 S2 N4 C28 95.9(4) . . . . ?
C48 S2 N4 C35 -64.1(4) . . . . ?
C48 C49 C50 C51 0.5(7) . . . . ?
C49 C48 C53 C52 0.2(7) . . . . ?
C49 C50 C51 C52 0.0(8) . . . . ?
C49 C50 C51 C54 179.7(5) . . . . ?
C50 C51 C52 C53 -0.5(7) . . . . ?
C51 C52 C53 C48 0.4(7) . . . . ?
C53 C48 C49 C50 -0.6(7) . . . . ?
C54 C51 C52 C53 179.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.325
_oxdiff_exptl_absorpt_empirical_full_min 0.581
####################################################################### 
# 
# 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_5-2
_database_code_depnum_ccdc_archive 'CCDC 2123173'
loop_
_audit_author_name
_audit_author_address
Mengxiangtai
;Nanjing Forestry University
China
;
_audit_update_record             
;
2021-11-19 deposited with the CCDC.	2022-05-13 downloaded from the CCDC.
;
_audit_creation_date             2021-07-22
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.09.11 svn.r3730fd0d for OlexSys, GUI svn.r6159)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H26 N2 O4 S'
_chemical_formula_sum            'C25 H26 N2 O4 S'
_chemical_formula_weight         450.54
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5563(10)
_cell_length_b                   11.6457(13)
_cell_length_c                   12.4602(16)
_cell_angle_alpha                75.907(11)
_cell_angle_beta                 77.454(11)
_cell_angle_gamma                74.029(10)
_cell_volume                     1142.6(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3821
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      28.8570
_cell_measurement_theta_min      2.4970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.176
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.15259
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0274
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6853
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.262
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -81.00  10.00   1.00    2.00    --  -11.43 -57.00 -60.00   91
  2  ω    -40.00  59.00   1.00    2.00    --  -11.43  57.00  90.00   99
  3  ω    -14.00  80.00   1.00    2.00    --   12.05  77.00-150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0030950000
_diffrn_orient_matrix_UB_12      0.0272020000
_diffrn_orient_matrix_UB_13      0.0457601000
_diffrn_orient_matrix_UB_21      -0.0346797000
_diffrn_orient_matrix_UB_22      0.0578034000
_diffrn_orient_matrix_UB_23      -0.0309025000
_diffrn_orient_matrix_UB_31      -0.0800801000
_diffrn_orient_matrix_UB_32      -0.0095887000
_diffrn_orient_matrix_UB_33      0.0220495000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3341
_reflns_number_total             4004
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     301
_refine_ls_number_reflns         4004
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0426
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0495P)²+0.3157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1018
_refine_ls_wR_factor_ref         0.1089
_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. Restrained distances
 C14-C15
 1.4 with sigma of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C20(H20), C21(H21)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_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
S1 S -0.20012(6) 0.24497(4) 0.10677(4) 0.02060(15) Uani 1 1 d . . . . .
O1 O -0.31819(17) 0.35523(13) 0.06973(11) 0.0272(3) Uani 1 1 d . . . . .
O2 O -0.20148(17) 0.13423(13) 0.07670(11) 0.0280(4) Uani 1 1 d . . . . .
O3 O 0.09165(19) 0.45539(13) 0.09728(13) 0.0335(4) Uani 1 1 d . . . . .
O4 O 0.3049(2) 0.35138(14) 0.31212(12) 0.0394(4) Uani 1 1 d . . . . .
N1 N -0.0207(2) 0.27797(16) 0.05553(13) 0.0207(4) Uani 1 1 d . . . . .
H1 H -0.032(3) 0.351(2) 0.0491(18) 0.029(6) Uiso 1 1 d . . . . .
N2 N 0.3348(2) 0.51582(15) 0.17058(14) 0.0208(4) Uani 1 1 d . . . . .
H2 H 0.316(2) 0.5453(18) 0.1041(18) 0.019(5) Uiso 1 1 d . . . . .
C1 C -0.2116(2) 0.21764(17) 0.25344(16) 0.0199(4) Uani 1 1 d . . . . .
C2 C -0.2062(3) 0.3100(2) 0.30361(18) 0.0324(5) Uani 1 1 d . . . . .
H2A H -0.204253 0.387449 0.261237 0.039 Uiso 1 1 calc R U . . .
C3 C -0.2038(3) 0.2855(2) 0.41714(18) 0.0352(6) Uani 1 1 d . . . . .
H3 H -0.198832 0.347299 0.450695 0.042 Uiso 1 1 calc R U . . .
C4 C -0.2086(3) 0.17167(19) 0.48279(17) 0.0279(5) Uani 1 1 d . . . . .
C5 C -0.2166(3) 0.0820(2) 0.43049(19) 0.0397(6) Uani 1 1 d . . . . .
H5 H -0.221066 0.004963 0.472984 0.048 Uiso 1 1 calc R U . . .
C6 C -0.2180(3) 0.10389(19) 0.31699(18) 0.0340(5) Uani 1 1 d . . . . .
H6 H -0.223241 0.042206 0.283445 0.041 Uiso 1 1 calc R U . . .
C7 C -0.2036(3) 0.1448(2) 0.60691(18) 0.0412(6) Uani 1 1 d . . . . .
H7A H -0.133074 0.188770 0.621414 0.062 Uiso 1 1 calc R U . . .
H7B H -0.161815 0.059029 0.631516 0.062 Uiso 1 1 calc R U . . .
H7C H -0.312748 0.169523 0.646755 0.062 Uiso 1 1 calc R U . . .
C8 C 0.1256(2) 0.20023(18) 0.09125(15) 0.0199(4) Uani 1 1 d . . . . .
C9 C 0.2298(2) 0.24509(18) 0.13652(15) 0.0206(4) Uani 1 1 d . . . . .
C10 C 0.3765(2) 0.16579(19) 0.16613(18) 0.0284(5) Uani 1 1 d . . . . .
H10 H 0.446069 0.194067 0.196011 0.034 Uiso 1 1 calc R U . . .
C11 C 0.4202(3) 0.0462(2) 0.15183(18) 0.0327(5) Uani 1 1 d . . . . .
H11 H 0.518824 -0.004925 0.170863 0.039 Uiso 1 1 calc R U . . .
C12 C 0.3156(3) 0.0033(2) 0.10890(17) 0.0300(5) Uani 1 1 d . . . . .
H12 H 0.343696 -0.077306 0.100221 0.036 Uiso 1 1 calc R U . . .
C13 C 0.1702(3) 0.07895(18) 0.07895(16) 0.0249(5) Uani 1 1 d . . . . .
H13 H 0.101277 0.048862 0.050267 0.030 Uiso 1 1 calc R U . . .
C14 C 0.1936(2) 0.37497(19) 0.14511(16) 0.0229(5) Uani 1 1 d D . . . .
C15 C 0.2863(2) 0.41157(18) 0.21909(17) 0.0233(5) Uani 1 1 d D . . . .
C16 C 0.4362(2) 0.56729(17) 0.21202(16) 0.0196(4) Uani 1 1 d . . . . .
C17 C 0.4460(3) 0.54834(19) 0.32456(17) 0.0278(5) Uani 1 1 d . . . . .
H17 H 0.380572 0.502680 0.377568 0.033 Uiso 1 1 calc R U . . .
C18 C 0.5530(3) 0.59718(19) 0.35830(17) 0.0275(5) Uani 1 1 d . . . . .
H18 H 0.557380 0.583705 0.434399 0.033 Uiso 1 1 calc R U . . .
C19 C 0.6545(2) 0.66574(17) 0.28287(16) 0.0204(4) Uani 1 1 d . . . . .
C20 C 0.6377(3) 0.68740(19) 0.17109(16) 0.0266(5) Uani 1 1 d . . . . .
H20 H 0.700378 0.735265 0.118157 0.032 Uiso 1 1 calc R U . . .
C21 C 0.5301(3) 0.63973(19) 0.13593(16) 0.0271(5) Uani 1 1 d . . . . .
H21 H 0.521088 0.656691 0.060336 0.033 Uiso 1 1 calc R U . . .
C22 C 0.7779(3) 0.71203(18) 0.32417(17) 0.0241(5) Uani 1 1 d . . . . .
C23 C 0.8983(3) 0.6029(2) 0.3823(2) 0.0400(6) Uani 1 1 d . . . . .
H23A H 0.838662 0.559802 0.446555 0.060 Uiso 1 1 calc R U . . .
H23B H 0.978326 0.631309 0.405651 0.060 Uiso 1 1 calc R U . . .
H23C H 0.953187 0.549339 0.330916 0.060 Uiso 1 1 calc R U . . .
C24 C 0.6860(3) 0.7936(2) 0.40884(18) 0.0335(5) Uani 1 1 d . . . . .
H24A H 0.613567 0.863951 0.372563 0.050 Uiso 1 1 calc R U . . .
H24B H 0.764050 0.818958 0.437318 0.050 Uiso 1 1 calc R U . . .
H24C H 0.622818 0.748965 0.469666 0.050 Uiso 1 1 calc R U . . .
C25 C 0.8772(3) 0.7848(2) 0.22735(18) 0.0325(5) Uani 1 1 d . . . . .
H25A H 0.938509 0.733522 0.175235 0.049 Uiso 1 1 calc R U . . .
H25B H 0.951830 0.813176 0.256279 0.049 Uiso 1 1 calc R U . . .
H25C H 0.803409 0.853201 0.189872 0.049 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O1 1.4431(15) . ?
S1 O2 1.4314(13) . ?
S1 N1 1.6405(16) . ?
S1 C1 1.7627(19) . ?
O3 C14 1.224(2) . ?
O4 C15 1.218(2) . ?
N1 H1 0.81(2) . ?
N1 C8 1.416(3) . ?
N2 H2 0.85(2) . ?
N2 C15 1.350(2) . ?
N2 C16 1.418(2) . ?
C1 C2 1.385(3) . ?
C1 C6 1.377(3) . ?
C2 H2A 0.9300 . ?
C2 C3 1.377(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.384(3) . ?
C4 C5 1.382(3) . ?
C4 C7 1.509(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(3) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.416(3) . ?
C8 C13 1.395(3) . ?
C9 C10 1.401(3) . ?
C9 C14 1.484(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.384(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.386(3) . ?
C12 H12 0.9300 . ?
C12 C13 1.379(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.535(2) . ?
C16 C17 1.383(3) . ?
C16 C21 1.382(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.381(3) . ?
C18 H18 0.9300 . ?
C18 C19 1.392(3) . ?
C19 C20 1.386(3) . ?
C19 C22 1.535(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.387(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.535(3) . ?
C22 C24 1.533(3) . ?
C22 C25 1.532(3) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 S1 N1 104.27(9) . . ?
O1 S1 C1 110.31(9) . . ?
O2 S1 O1 119.14(8) . . ?
O2 S1 N1 109.36(9) . . ?
O2 S1 C1 107.98(9) . . ?
N1 S1 C1 104.85(8) . . ?
S1 N1 H1 108.3(16) . . ?
C8 N1 S1 120.99(13) . . ?
C8 N1 H1 117.7(16) . . ?
C15 N2 H2 115.1(12) . . ?
C15 N2 C16 126.22(18) . . ?
C16 N2 H2 117.8(12) . . ?
C2 C1 S1 119.38(15) . . ?
C6 C1 S1 120.33(15) . . ?
C6 C1 C2 120.21(19) . . ?
C1 C2 H2A 120.5 . . ?
C3 C2 C1 119.03(19) . . ?
C3 C2 H2A 120.5 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.90(19) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C7 121.70(19) . . ?
C5 C4 C3 117.65(19) . . ?
C5 C4 C7 120.64(19) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.6(2) . . ?
C6 C5 H5 119.2 . . ?
C1 C6 C5 119.62(19) . . ?
C1 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C9 C8 N1 120.70(17) . . ?
C13 C8 N1 119.83(17) . . ?
C13 C8 C9 119.45(19) . . ?
C8 C9 C14 121.71(18) . . ?
C10 C9 C8 118.44(18) . . ?
C10 C9 C14 119.68(17) . . ?
C9 C10 H10 119.3 . . ?
C11 C10 C9 121.37(19) . . ?
C11 C10 H10 119.3 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(2) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 119.7 . . ?
C13 C12 C11 120.7(2) . . ?
C13 C12 H12 119.7 . . ?
C8 C13 H13 119.7 . . ?
C12 C13 C8 120.64(18) . . ?
C12 C13 H13 119.7 . . ?
O3 C14 C9 123.62(17) . . ?
O3 C14 C15 117.55(17) . . ?
C9 C14 C15 118.82(18) . . ?
O4 C15 N2 126.73(17) . . ?
O4 C15 C14 120.75(16) . . ?
N2 C15 C14 112.47(17) . . ?
C17 C16 N2 123.31(17) . . ?
C21 C16 N2 118.22(17) . . ?
C21 C16 C17 118.47(17) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.05(18) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 118.7 . . ?
C17 C18 C19 122.57(18) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 C22 120.47(17) . . ?
C20 C19 C18 116.24(17) . . ?
C20 C19 C22 123.29(17) . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.85(18) . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C20 120.70(18) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C19 C22 C23 109.22(15) . . ?
C24 C22 C19 109.76(17) . . ?
C24 C22 C23 108.74(18) . . ?
C25 C22 C19 111.74(16) . . ?
C25 C22 C23 108.49(18) . . ?
C25 C22 C24 108.83(16) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
S1 N1 C8 C9 -123.71(17) . . . . ?
S1 N1 C8 C13 58.1(2) . . . . ?
S1 C1 C2 C3 -175.57(17) . . . . ?
S1 C1 C6 C5 175.97(18) . . . . ?
O1 S1 N1 C8 168.01(14) . . . . ?
O1 S1 C1 C2 -50.58(18) . . . . ?
O1 S1 C1 C6 132.48(17) . . . . ?
O2 S1 N1 C8 -63.53(16) . . . . ?
O2 S1 C1 C2 177.66(16) . . . . ?
O2 S1 C1 C6 0.7(2) . . . . ?
O3 C14 C15 O4 134.7(2) . . . . ?
O3 C14 C15 N2 -43.0(3) . . . . ?
N1 S1 C1 C2 61.14(19) . . . . ?
N1 S1 C1 C6 -115.80(18) . . . . ?
N1 C8 C9 C10 -177.31(17) . . . . ?
N1 C8 C9 C14 -2.0(3) . . . . ?
N1 C8 C13 C12 177.29(17) . . . . ?
N2 C16 C17 C18 177.2(2) . . . . ?
N2 C16 C21 C20 -176.73(19) . . . . ?
C1 S1 N1 C8 52.03(17) . . . . ?
C1 C2 C3 C4 -0.8(4) . . . . ?
C2 C1 C6 C5 -0.9(3) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C2 C3 C4 C7 179.1(2) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C6 C1 C2 C3 1.4(3) . . . . ?
C7 C4 C5 C6 -178.7(2) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C8 C9 C14 O3 -13.4(3) . . . . ?
C8 C9 C14 C15 165.71(17) . . . . ?
C9 C8 C13 C12 -0.9(3) . . . . ?
C9 C10 C11 C12 -1.0(3) . . . . ?
C9 C14 C15 O4 -44.5(3) . . . . ?
C9 C14 C15 N2 137.84(18) . . . . ?
C10 C9 C14 O3 161.90(19) . . . . ?
C10 C9 C14 C15 -19.0(3) . . . . ?
C10 C11 C12 C13 0.9(3) . . . . ?
C11 C12 C13 C8 0.0(3) . . . . ?
C13 C8 C9 C10 0.9(3) . . . . ?
C13 C8 C9 C14 176.25(17) . . . . ?
C14 C9 C10 C11 -175.40(19) . . . . ?
C15 N2 C16 C17 -27.0(3) . . . . ?
C15 N2 C16 C21 152.8(2) . . . . ?
C16 N2 C15 O4 9.0(3) . . . . ?
C16 N2 C15 C14 -173.46(17) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
C17 C16 C21 C20 3.1(3) . . . . ?
C17 C18 C19 C20 2.7(3) . . . . ?
C17 C18 C19 C22 -176.6(2) . . . . ?
C18 C19 C20 C21 -2.3(3) . . . . ?
C18 C19 C22 C23 59.7(3) . . . . ?
C18 C19 C22 C24 -59.4(3) . . . . ?
C18 C19 C22 C25 179.75(19) . . . . ?
C19 C20 C21 C16 -0.6(3) . . . . ?
C20 C19 C22 C23 -119.6(2) . . . . ?
C20 C19 C22 C24 121.3(2) . . . . ?
C20 C19 C22 C25 0.4(3) . . . . ?
C21 C16 C17 C18 -2.6(3) . . . . ?
C22 C19 C20 C21 177.1(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 3.795
_oxdiff_exptl_absorpt_empirical_full_min 0.547
