# Supplementary Information (SI) for Catalysis Science & Technology.
# 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 
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data_27apra_0m
_database_code_depnum_ccdc_archive 'CCDC 2295792'
loop_
_audit_author_name
_audit_author_address
'Indresh Verma'
;PhD student
India
;
_audit_update_record             
;
2023-09-19 deposited with the CCDC.	2024-09-10 downloaded from the CCDC.
;
_audit_creation_date             2022-11-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H26 N2 O2 S'
_chemical_formula_sum            'C28 H26 N2 O2 S'
_chemical_formula_weight         454.57
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   18.3937(9)
_cell_length_b                   9.9807(5)
_cell_length_c                   26.3497(13)
_cell_angle_alpha                90
_cell_angle_beta                 104.753(2)
_cell_angle_gamma                90
_cell_volume                     4677.9(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9909
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.167
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7073
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1363 before and 0.0579 after correction.
The Ratio of minimum to maximum transmission is 0.9485.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1920
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0542
_diffrn_reflns_av_unetI/netI     0.0363
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            74560
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.421
_diffrn_reflns_theta_min         2.191
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9422
_reflns_number_total             11675
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         11675
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.077
_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)+(0.0356P)²+4.5890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1157
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C1(H1), C37(H37), C36(H36)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C38(H38A,H38B)
2.c Aromatic/amide H refined with riding coordinates:
 C46(H46), C23(H23), C9(H9), C27(H27), C6(H6), C5(H5), C47(H47), C30(H30),
 C8(H8), C15(H15), C21(H21), C50(H50), C20(H20), C14(H14), C19(H19), C49(H49),
 C26(H26), C31(H31), C24(H24), C11(H11), C41(H41), C42(H42), C17(H17), C48(H48),
  C33(H33), C18(H18), C7(H7), C44(H44), C12(H12), C34(H34), C40(H40), C54(H54),
 C13(H13), C43(H43), C52(H52), C56(H56), C55(H55), C53(H53)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C35(H35A,H35B,H35C)
;
_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 0.88339(2) 0.15176(4) 0.50351(2) 0.01383(9) Uani 1 1 d . . . . .
S2 S 0.55695(2) 0.34332(4) 0.43089(2) 0.01653(9) Uani 1 1 d . . . . .
O2 O 0.83707(7) 0.21398(13) 0.53303(5) 0.0188(3) Uani 1 1 d . . . . .
O3 O 0.61560(7) 0.27149(13) 0.41588(5) 0.0232(3) Uani 1 1 d . . . . .
O1 O 0.94077(7) 0.05875(12) 0.52816(5) 0.0186(3) Uani 1 1 d . . . . .
O4 O 0.57471(7) 0.43980(13) 0.47259(5) 0.0235(3) Uani 1 1 d . . . . .
N2 N 0.84431(8) 0.06131(14) 0.37198(5) 0.0135(3) Uani 1 1 d . . . . .
N1 N 0.82535(8) 0.06698(14) 0.45615(5) 0.0131(3) Uani 1 1 d . . . . .
N4 N 0.38269(8) 0.44577(14) 0.35216(5) 0.0144(3) Uani 1 1 d . . . . .
N3 N 0.51372(8) 0.42841(14) 0.37817(6) 0.0155(3) Uani 1 1 d . . . . .
C16 C 0.72677(9) 0.18395(17) 0.32368(6) 0.0156(3) Uani 1 1 d . . . . .
C46 C 0.31139(9) 0.52788(18) 0.41175(6) 0.0169(3) Uani 1 1 d . . . . .
H46 H 0.345731 0.600165 0.421441 0.020 Uiso 1 1 calc R U . . .
C23 C 0.89498(10) 0.40804(17) 0.46967(7) 0.0171(3) Uani 1 1 d . . . . .
H23 H 0.856186 0.430658 0.486022 0.021 Uiso 1 1 calc R U . . .
C45 C 0.32110(9) 0.43523(17) 0.37423(6) 0.0156(3) Uani 1 1 d . . . . .
C9 C 0.78735(10) -0.20963(17) 0.45124(7) 0.0178(3) Uani 1 1 d . . . . .
H9 H 0.797772 -0.169678 0.485048 0.021 Uiso 1 1 calc R U . . .
C3 C 0.76394(9) 0.14275(17) 0.42109(6) 0.0154(3) Uani 1 1 d . . . . .
H3A H 0.753971 0.227011 0.437965 0.019 Uiso 1 1 calc R U . . .
H3B H 0.717215 0.088908 0.411853 0.019 Uiso 1 1 calc R U . . .
C27 C 0.98104(9) 0.24405(17) 0.44957(7) 0.0171(3) Uani 1 1 d . . . . .
H27 H 1.001742 0.156311 0.453208 0.021 Uiso 1 1 calc R U . . .
C22 C 0.92438(9) 0.27859(17) 0.47373(6) 0.0147(3) Uani 1 1 d . . . . .
C10 C 0.90033(9) 0.07347(17) 0.34485(6) 0.0141(3) Uani 1 1 d . . . . .
C29 C 0.49378(10) 0.22629(17) 0.44548(7) 0.0168(3) Uani 1 1 d . . . . .
C6 C 0.75826(10) -0.33040(18) 0.35304(7) 0.0204(4) Uani 1 1 d . . . . .
H6 H 0.748973 -0.372053 0.319585 0.025 Uiso 1 1 calc R U . . .
C5 C 0.79950(10) -0.21195(17) 0.36256(7) 0.0176(3) Uani 1 1 d . . . . .
H5 H 0.818200 -0.173172 0.335470 0.021 Uiso 1 1 calc R U . . .
C47 C 0.25197(10) 0.51500(19) 0.43495(7) 0.0203(4) Uani 1 1 d . . . . .
H47 H 0.246652 0.577588 0.460928 0.024 Uiso 1 1 calc R U . . .
C2 C 0.79215(9) 0.17236(16) 0.37200(6) 0.0141(3) Uani 1 1 d . . . . .
H2 H 0.820838 0.258533 0.377236 0.017 Uiso 1 1 calc R U . . .
C30 C 0.49155(10) 0.09713(18) 0.42540(7) 0.0199(4) Uani 1 1 d . . . . .
H30 H 0.526096 0.070768 0.405920 0.024 Uiso 1 1 calc R U . . .
C8 C 0.74586(10) -0.32798(18) 0.44143(7) 0.0206(4) Uani 1 1 d . . . . .
H8 H 0.727859 -0.367976 0.468600 0.025 Uiso 1 1 calc R U . . .
C15 C 0.96157(9) -0.01471(18) 0.35399(7) 0.0169(3) Uani 1 1 d . . . . .
H15 H 0.964739 -0.085909 0.378389 0.020 Uiso 1 1 calc R U . . .
C25 C 0.97842(10) 0.47060(18) 0.41593(7) 0.0191(3) Uani 1 1 d . . . . .
C4 C 0.81359(9) -0.14983(16) 0.41142(6) 0.0138(3) Uani 1 1 d . . . . .
C1 C 0.85636(9) -0.01696(16) 0.42072(6) 0.0134(3) Uani 1 1 d . . . . .
H1 H 0.911230 -0.033112 0.436030 0.016 Uiso 1 1 calc R U . . .
C21 C 0.70188(10) 0.31097(18) 0.30571(7) 0.0182(3) Uani 1 1 d . . . . .
H21 H 0.729221 0.387456 0.321514 0.022 Uiso 1 1 calc R U . . .
C50 C 0.26746(10) 0.33372(19) 0.35849(7) 0.0204(4) Uani 1 1 d . . . . .
H50 H 0.271710 0.272344 0.331843 0.024 Uiso 1 1 calc R U . . .
C20 C 0.63772(10) 0.32786(18) 0.26505(7) 0.0196(4) Uani 1 1 d . . . . .
H20 H 0.620859 0.415338 0.253549 0.024 Uiso 1 1 calc R U . . .
C14 C 1.01776(10) 0.00080(19) 0.32776(7) 0.0210(4) Uani 1 1 d . . . . .
H14 H 1.059409 -0.058779 0.334952 0.025 Uiso 1 1 calc R U . . .
C32 C 0.38766(10) 0.04432(19) 0.46240(7) 0.0214(4) Uani 1 1 d . . . . .
C37 C 0.40261(9) 0.33250(17) 0.32287(6) 0.0152(3) Uani 1 1 d . . . . .
H37 H 0.395945 0.247016 0.340962 0.018 Uiso 1 1 calc R U . . .
C19 C 0.59841(10) 0.21669(19) 0.24134(7) 0.0213(4) Uani 1 1 d . . . . .
H19 H 0.554012 0.227585 0.213836 0.026 Uiso 1 1 calc R U . . .
C39 C 0.46121(9) 0.65276(17) 0.35862(7) 0.0156(3) Uani 1 1 d . . . . .
C49 C 0.20784(10) 0.3229(2) 0.38200(7) 0.0246(4) Uani 1 1 d . . . . .
H49 H 0.171832 0.253490 0.371375 0.030 Uiso 1 1 calc R U . . .
C26 C 1.00656(10) 0.33985(18) 0.42021(7) 0.0186(3) Uani 1 1 d . . . . .
H26 H 1.043879 0.316258 0.402652 0.022 Uiso 1 1 calc R U . . .
C31 C 0.43864(11) 0.00721(19) 0.43397(7) 0.0225(4) Uani 1 1 d . . . . .
H31 H 0.437120 -0.081065 0.420253 0.027 Uiso 1 1 calc R U . . .
C24 C 0.92312(10) 0.50328(18) 0.44144(7) 0.0198(4) Uani 1 1 d . . . . .
H24 H 0.904391 0.592351 0.439461 0.024 Uiso 1 1 calc R U . . .
C11 C 0.89556(10) 0.17405(18) 0.30695(7) 0.0194(4) Uani 1 1 d . . . . .
H11 H 0.853739 0.233246 0.299166 0.023 Uiso 1 1 calc R U . . .
C41 C 0.54422(11) 0.83296(19) 0.34875(8) 0.0228(4) Uani 1 1 d . . . . .
H41 H 0.593111 0.871240 0.356666 0.027 Uiso 1 1 calc R U . . .
C42 C 0.48433(11) 0.89996(19) 0.31574(7) 0.0233(4) Uani 1 1 d . . . . .
H42 H 0.492373 0.982996 0.300399 0.028 Uiso 1 1 calc R U . . .
C17 C 0.68784(10) 0.07263(18) 0.29920(7) 0.0212(4) Uani 1 1 d . . . . .
H17 H 0.704762 -0.014835 0.310681 0.025 Uiso 1 1 calc R U . . .
C48 C 0.20044(10) 0.4123(2) 0.42074(7) 0.0251(4) Uani 1 1 d . . . . .
H48 H 0.160447 0.402980 0.437265 0.030 Uiso 1 1 calc R U . . .
C33 C 0.39142(11) 0.1736(2) 0.48282(7) 0.0236(4) Uani 1 1 d . . . . .
H33 H 0.357216 0.199523 0.502630 0.028 Uiso 1 1 calc R U . . .
C18 C 0.62409(11) 0.08896(19) 0.25789(7) 0.0237(4) Uani 1 1 d . . . . .
H18 H 0.598010 0.012535 0.240930 0.028 Uiso 1 1 calc R U . . .
C51 C 0.35950(9) 0.32392(18) 0.26561(7) 0.0166(3) Uani 1 1 d . . . . .
C7 C 0.73068(10) -0.38771(18) 0.39242(7) 0.0212(4) Uani 1 1 d . . . . .
H7 H 0.701565 -0.467413 0.385775 0.025 Uiso 1 1 calc R U . . .
C38 C 0.48709(9) 0.35601(18) 0.32819(7) 0.0170(3) Uani 1 1 d . . . . .
H38A H 0.513964 0.269758 0.329081 0.020 Uiso 1 1 calc R U . . .
H38B H 0.494817 0.410288 0.298550 0.020 Uiso 1 1 calc R U . . .
C44 C 0.40118(10) 0.72177(17) 0.32679(7) 0.0190(3) Uani 1 1 d . . . . .
H44 H 0.352011 0.684826 0.319645 0.023 Uiso 1 1 calc R U . . .
C12 C 0.95190(11) 0.1873(2) 0.28078(7) 0.0252(4) Uani 1 1 d . . . . .
H12 H 0.948035 0.255840 0.255223 0.030 Uiso 1 1 calc R U . . .
C34 C 0.44403(10) 0.26504(19) 0.47483(7) 0.0209(4) Uani 1 1 d . . . . .
H34 H 0.446194 0.352786 0.489109 0.025 Uiso 1 1 calc R U . . .
C40 C 0.53275(10) 0.71023(18) 0.37016(7) 0.0193(3) Uani 1 1 d . . . . .
H40 H 0.573846 0.664963 0.392830 0.023 Uiso 1 1 calc R U . . .
C54 C 0.29260(11) 0.3017(2) 0.15817(7) 0.0248(4) Uani 1 1 d . . . . .
H54 H 0.270766 0.295107 0.121483 0.030 Uiso 1 1 calc R U . . .
C13 C 1.01362(11) 0.1025(2) 0.29116(8) 0.0257(4) Uani 1 1 d . . . . .
H13 H 1.052336 0.113740 0.273580 0.031 Uiso 1 1 calc R U . . .
C28 C 1.00842(12) 0.5742(2) 0.38489(8) 0.0265(4) Uani 1 1 d . . . . .
H28A H 1.056425 0.608860 0.406112 0.040 Uiso 1 1 calc R U . . .
H28B H 0.972300 0.647986 0.375534 0.040 Uiso 1 1 calc R U . . .
H28C H 1.016028 0.533248 0.352835 0.040 Uiso 1 1 calc R U . . .
C43 C 0.41273(11) 0.84519(18) 0.30525(7) 0.0223(4) Uani 1 1 d . . . . .
H43 H 0.371474 0.891828 0.283348 0.027 Uiso 1 1 calc R U . . .
C52 C 0.31931(10) 0.43009(18) 0.23830(7) 0.0210(4) Uani 1 1 d . . . . .
H52 H 0.314382 0.510918 0.256172 0.025 Uiso 1 1 calc R U . . .
C36 C 0.45076(9) 0.51625(16) 0.38166(6) 0.0145(3) Uani 1 1 d . . . . .
H36 H 0.449459 0.526514 0.419174 0.017 Uiso 1 1 calc R U . . .
C56 C 0.36425(11) 0.20516(19) 0.23892(7) 0.0246(4) Uani 1 1 d . . . . .
H56 H 0.390439 0.130762 0.257474 0.030 Uiso 1 1 calc R U . . .
C55 C 0.33107(11) 0.1942(2) 0.18534(8) 0.0277(4) Uani 1 1 d . . . . .
H55 H 0.334892 0.112800 0.167501 0.033 Uiso 1 1 calc R U . . .
C53 C 0.28598(11) 0.4188(2) 0.18457(7) 0.0257(4) Uani 1 1 d . . . . .
H53 H 0.258596 0.492184 0.166062 0.031 Uiso 1 1 calc R U . . .
C35 C 0.32937(12) -0.0527(2) 0.47140(8) 0.0324(5) Uani 1 1 d . . . . .
H35A H 0.279135 -0.020895 0.453085 0.049 Uiso 1 1 calc R U . . .
H35B H 0.333036 -0.059147 0.509086 0.049 Uiso 1 1 calc R U . . .
H35C H 0.338045 -0.141164 0.457899 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 O2 1.4333(12) . ?
S1 O1 1.4312(12) . ?
S1 N1 1.6536(14) . ?
S1 C22 1.7572(17) . ?
S2 O3 1.4323(13) . ?
S2 O4 1.4347(13) . ?
S2 N3 1.6495(15) . ?
S2 C29 1.7577(18) . ?
N2 C10 1.401(2) . ?
N2 C2 1.466(2) . ?
N2 C1 1.471(2) . ?
N1 C3 1.473(2) . ?
N1 C1 1.473(2) . ?
N4 C45 1.403(2) . ?
N4 C37 1.467(2) . ?
N4 C36 1.473(2) . ?
N3 C38 1.472(2) . ?
N3 C36 1.474(2) . ?
C16 C2 1.517(2) . ?
C16 C21 1.389(2) . ?
C16 C17 1.388(2) . ?
C46 H46 0.9500 . ?
C46 C45 1.398(2) . ?
C46 C47 1.387(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.394(2) . ?
C23 C24 1.386(2) . ?
C45 C50 1.401(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.394(2) . ?
C9 C4 1.396(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.540(2) . ?
C27 H27 0.9500 . ?
C27 C22 1.396(2) . ?
C27 C26 1.385(2) . ?
C10 C15 1.401(2) . ?
C10 C11 1.403(2) . ?
C29 C30 1.390(2) . ?
C29 C34 1.395(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.393(2) . ?
C6 C7 1.389(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.393(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.381(3) . ?
C2 H2 1.0000 . ?
C30 H30 0.9500 . ?
C30 C31 1.384(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.385(3) . ?
C15 H15 0.9500 . ?
C15 C14 1.391(2) . ?
C25 C26 1.398(2) . ?
C25 C24 1.393(3) . ?
C25 C28 1.508(3) . ?
C4 C1 1.529(2) . ?
C1 H1 1.0000 . ?
C21 H21 0.9500 . ?
C21 C20 1.387(2) . ?
C50 H50 0.9500 . ?
C50 C49 1.394(2) . ?
C20 H20 0.9500 . ?
C20 C19 1.384(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.389(3) . ?
C32 C31 1.391(3) . ?
C32 C33 1.393(3) . ?
C32 C35 1.508(3) . ?
C37 H37 1.0000 . ?
C37 C51 1.518(2) . ?
C37 C38 1.542(2) . ?
C19 H19 0.9500 . ?
C19 C18 1.391(3) . ?
C39 C44 1.388(2) . ?
C39 C40 1.396(2) . ?
C39 C36 1.524(2) . ?
C49 H49 0.9500 . ?
C49 C48 1.388(3) . ?
C26 H26 0.9500 . ?
C31 H31 0.9500 . ?
C24 H24 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.390(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(3) . ?
C41 C40 1.387(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(2) . ?
C48 H48 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.385(3) . ?
C18 H18 0.9500 . ?
C51 C52 1.384(2) . ?
C51 C56 1.392(2) . ?
C7 H7 0.9500 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C44 H44 0.9500 . ?
C44 C43 1.395(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(3) . ?
C34 H34 0.9500 . ?
C40 H40 0.9500 . ?
C54 H54 0.9500 . ?
C54 C55 1.381(3) . ?
C54 C53 1.382(3) . ?
C13 H13 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C43 H43 0.9500 . ?
C52 H52 0.9500 . ?
C52 C53 1.397(3) . ?
C36 H36 1.0000 . ?
C56 H56 0.9500 . ?
C56 C55 1.392(3) . ?
C55 H55 0.9500 . ?
C53 H53 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 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
O2 S1 N1 105.82(7) . . ?
O2 S1 C22 108.19(8) . . ?
O1 S1 O2 120.42(8) . . ?
O1 S1 N1 105.68(7) . . ?
O1 S1 C22 108.61(8) . . ?
N1 S1 C22 107.44(7) . . ?
O3 S2 O4 120.45(8) . . ?
O3 S2 N3 105.11(8) . . ?
O3 S2 C29 108.31(8) . . ?
O4 S2 N3 105.45(8) . . ?
O4 S2 C29 108.22(8) . . ?
N3 S2 C29 108.82(8) . . ?
C10 N2 C2 120.07(13) . . ?
C10 N2 C1 121.65(13) . . ?
C2 N2 C1 110.75(12) . . ?
C3 N1 S1 117.07(11) . . ?
C3 N1 C1 104.68(12) . . ?
C1 N1 S1 119.31(11) . . ?
C45 N4 C37 119.76(14) . . ?
C45 N4 C36 118.97(13) . . ?
C37 N4 C36 110.68(13) . . ?
C38 N3 S2 118.67(11) . . ?
C38 N3 C36 105.08(12) . . ?
C36 N3 S2 118.14(11) . . ?
C21 C16 C2 118.53(15) . . ?
C17 C16 C2 122.26(15) . . ?
C17 C16 C21 119.05(16) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C47 C46 C45 120.47(17) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C24 C23 C22 119.10(16) . . ?
C46 C45 N4 120.37(15) . . ?
C46 C45 C50 118.71(16) . . ?
C50 C45 N4 120.91(15) . . ?
C8 C9 H9 120.0 . . ?
C8 C9 C4 120.05(16) . . ?
C4 C9 H9 120.0 . . ?
N1 C3 H3A 110.8 . . ?
N1 C3 H3B 110.8 . . ?
N1 C3 C2 104.87(13) . . ?
H3A C3 H3B 108.8 . . ?
C2 C3 H3A 110.8 . . ?
C2 C3 H3B 110.8 . . ?
C22 C27 H27 120.6 . . ?
C26 C27 H27 120.6 . . ?
C26 C27 C22 118.88(16) . . ?
C23 C22 S1 119.98(13) . . ?
C23 C22 C27 120.93(16) . . ?
C27 C22 S1 118.74(13) . . ?
N2 C10 C15 121.42(15) . . ?
N2 C10 C11 120.29(15) . . ?
C15 C10 C11 118.28(15) . . ?
C30 C29 S2 119.34(13) . . ?
C30 C29 C34 120.54(17) . . ?
C34 C29 S2 120.04(14) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C7 C6 C5 120.06(17) . . ?
C6 C5 H5 119.7 . . ?
C6 C5 C4 120.60(16) . . ?
C4 C5 H5 119.7 . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.83(17) . . ?
C48 C47 H47 119.6 . . ?
N2 C2 C16 115.87(14) . . ?
N2 C2 C3 102.46(12) . . ?
N2 C2 H2 109.1 . . ?
C16 C2 C3 110.79(13) . . ?
C16 C2 H2 109.1 . . ?
C3 C2 H2 109.1 . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.54(17) . . ?
C31 C30 H30 120.2 . . ?
C9 C8 H8 119.7 . . ?
C7 C8 C9 120.57(16) . . ?
C7 C8 H8 119.7 . . ?
C10 C15 H15 119.6 . . ?
C14 C15 C10 120.75(17) . . ?
C14 C15 H15 119.6 . . ?
C26 C25 C28 120.34(17) . . ?
C24 C25 C26 118.71(16) . . ?
C24 C25 C28 120.94(17) . . ?
C9 C4 C1 120.84(15) . . ?
C5 C4 C9 119.08(16) . . ?
C5 C4 C1 120.08(15) . . ?
N2 C1 N1 104.76(12) . . ?
N2 C1 C4 111.32(13) . . ?
N2 C1 H1 110.5 . . ?
N1 C1 C4 109.17(13) . . ?
N1 C1 H1 110.5 . . ?
C4 C1 H1 110.5 . . ?
C16 C21 H21 119.5 . . ?
C20 C21 C16 121.04(17) . . ?
C20 C21 H21 119.5 . . ?
C45 C50 H50 120.0 . . ?
C49 C50 C45 119.92(17) . . ?
C49 C50 H50 120.0 . . ?
C21 C20 H20 120.2 . . ?
C19 C20 C21 119.68(17) . . ?
C19 C20 H20 120.2 . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.68(17) . . ?
C13 C14 H14 119.7 . . ?
C31 C32 C33 118.73(17) . . ?
C31 C32 C35 121.17(18) . . ?
C33 C32 C35 120.10(18) . . ?
N4 C37 H37 109.2 . . ?
N4 C37 C51 115.42(14) . . ?
N4 C37 C38 102.46(13) . . ?
C51 C37 H37 109.2 . . ?
C51 C37 C38 110.99(14) . . ?
C38 C37 H37 109.2 . . ?
C20 C19 H19 120.1 . . ?
C20 C19 C18 119.79(16) . . ?
C18 C19 H19 120.1 . . ?
C44 C39 C40 119.25(16) . . ?
C44 C39 C36 121.53(15) . . ?
C40 C39 C36 119.22(15) . . ?
C50 C49 H49 119.6 . . ?
C48 C49 C50 120.82(18) . . ?
C48 C49 H49 119.6 . . ?
C27 C26 C25 121.22(16) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C30 C31 C32 120.91(17) . . ?
C30 C31 H31 119.5 . . ?
C32 C31 H31 119.5 . . ?
C23 C24 C25 121.11(16) . . ?
C23 C24 H24 119.4 . . ?
C25 C24 H24 119.4 . . ?
C10 C11 H11 119.9 . . ?
C12 C11 C10 120.12(17) . . ?
C12 C11 H11 119.9 . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.08(17) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 C41 119.76(17) . . ?
C43 C42 H42 120.1 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.12(17) . . ?
C18 C17 H17 119.9 . . ?
C47 C48 C49 119.15(17) . . ?
C47 C48 H48 120.4 . . ?
C49 C48 H48 120.4 . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.31(17) . . ?
C34 C33 H33 119.3 . . ?
C19 C18 C17 120.26(17) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C52 C51 C37 123.25(16) . . ?
C52 C51 C56 118.88(16) . . ?
C56 C51 C37 117.79(16) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 C6 119.61(17) . . ?
C8 C7 H7 120.2 . . ?
N3 C38 C37 104.71(13) . . ?
N3 C38 H38A 110.8 . . ?
N3 C38 H38B 110.8 . . ?
C37 C38 H38A 110.8 . . ?
C37 C38 H38B 110.8 . . ?
H38A C38 H38B 108.9 . . ?
C39 C44 H44 119.9 . . ?
C39 C44 C43 120.26(17) . . ?
C43 C44 H44 119.9 . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.39(18) . . ?
C13 C12 H12 119.3 . . ?
C29 C34 H34 120.5 . . ?
C33 C34 C29 118.95(17) . . ?
C33 C34 H34 120.5 . . ?
C39 C40 H40 119.8 . . ?
C41 C40 C39 120.45(17) . . ?
C41 C40 H40 119.8 . . ?
C55 C54 H54 120.1 . . ?
C55 C54 C53 119.72(17) . . ?
C53 C54 H54 120.1 . . ?
C14 C13 H13 120.6 . . ?
C12 C13 C14 118.72(17) . . ?
C12 C13 H13 120.6 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C42 C43 C44 120.14(17) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.25(17) . . ?
C53 C52 H52 119.9 . . ?
N4 C36 N3 104.99(13) . . ?
N4 C36 C39 113.15(13) . . ?
N4 C36 H36 109.8 . . ?
N3 C36 C39 109.03(13) . . ?
N3 C36 H36 109.8 . . ?
C39 C36 H36 109.8 . . ?
C51 C56 H56 119.6 . . ?
C51 C56 C55 120.76(18) . . ?
C55 C56 H56 119.6 . . ?
C54 C55 C56 119.94(18) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C54 C53 C52 120.41(18) . . ?
C54 C53 H53 119.8 . . ?
C52 C53 H53 119.8 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 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 C3 C2 98.55(13) . . . . ?
S1 N1 C1 N2 -102.83(13) . . . . ?
S1 N1 C1 C4 137.86(12) . . . . ?
S2 N3 C38 C37 99.14(14) . . . . ?
S2 N3 C36 N4 -106.31(13) . . . . ?
S2 N3 C36 C39 132.16(12) . . . . ?
S2 C29 C30 C31 -175.88(14) . . . . ?
S2 C29 C34 C33 175.70(14) . . . . ?
O2 S1 N1 C3 56.48(13) . . . . ?
O2 S1 N1 C1 -175.68(12) . . . . ?
O2 S1 C22 C23 -16.65(16) . . . . ?
O2 S1 C22 C27 170.09(13) . . . . ?
O3 S2 N3 C38 52.53(14) . . . . ?
O3 S2 N3 C36 -178.52(12) . . . . ?
O3 S2 C29 C30 -21.15(16) . . . . ?
O3 S2 C29 C34 161.92(14) . . . . ?
O1 S1 N1 C3 -174.75(11) . . . . ?
O1 S1 N1 C1 -46.92(13) . . . . ?
O1 S1 C22 C23 -148.95(13) . . . . ?
O1 S1 C22 C27 37.79(15) . . . . ?
O4 S2 N3 C38 -179.22(12) . . . . ?
O4 S2 N3 C36 -50.26(14) . . . . ?
O4 S2 C29 C30 -153.28(14) . . . . ?
O4 S2 C29 C34 29.78(16) . . . . ?
N2 C10 C15 C14 -178.29(15) . . . . ?
N2 C10 C11 C12 178.88(16) . . . . ?
N1 S1 C22 C23 97.18(14) . . . . ?
N1 S1 C22 C27 -76.09(14) . . . . ?
N1 C3 C2 N2 27.03(16) . . . . ?
N1 C3 C2 C16 151.21(13) . . . . ?
N4 C45 C50 C49 178.22(17) . . . . ?
N4 C37 C51 C52 16.6(2) . . . . ?
N4 C37 C51 C56 -166.81(16) . . . . ?
N4 C37 C38 N3 28.14(16) . . . . ?
N3 S2 C29 C30 92.61(15) . . . . ?
N3 S2 C29 C34 -84.32(15) . . . . ?
C16 C21 C20 C19 -1.1(3) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C46 C45 C50 C49 -3.0(3) . . . . ?
C46 C47 C48 C49 -1.3(3) . . . . ?
C45 N4 C37 C51 84.30(19) . . . . ?
C45 N4 C37 C38 -154.96(14) . . . . ?
C45 N4 C36 N3 133.92(15) . . . . ?
C45 N4 C36 C39 -107.29(17) . . . . ?
C45 C46 C47 C48 -1.3(3) . . . . ?
C45 C50 C49 C48 0.5(3) . . . . ?
C9 C8 C7 C6 1.2(3) . . . . ?
C9 C4 C1 N2 -150.05(15) . . . . ?
C9 C4 C1 N1 -34.9(2) . . . . ?
C3 N1 C1 N2 30.54(16) . . . . ?
C3 N1 C1 C4 -88.77(15) . . . . ?
C22 S1 N1 C3 -58.92(13) . . . . ?
C22 S1 N1 C1 68.91(13) . . . . ?
C22 C23 C24 C25 1.9(3) . . . . ?
C22 C27 C26 C25 2.1(3) . . . . ?
C10 N2 C2 C16 80.79(19) . . . . ?
C10 N2 C2 C3 -158.47(14) . . . . ?
C10 N2 C1 N1 136.21(14) . . . . ?
C10 N2 C1 C4 -105.93(17) . . . . ?
C10 C15 C14 C13 -1.3(3) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
C29 S2 N3 C38 -63.31(14) . . . . ?
C29 S2 N3 C36 65.65(14) . . . . ?
C29 C30 C31 C32 0.0(3) . . . . ?
C6 C5 C4 C9 1.5(3) . . . . ?
C6 C5 C4 C1 -177.64(15) . . . . ?
C5 C6 C7 C8 -1.4(3) . . . . ?
C5 C4 C1 N2 29.1(2) . . . . ?
C5 C4 C1 N1 144.29(15) . . . . ?
C47 C46 C45 N4 -177.78(15) . . . . ?
C47 C46 C45 C50 3.4(3) . . . . ?
C2 N2 C10 C15 164.35(15) . . . . ?
C2 N2 C10 C11 -16.7(2) . . . . ?
C2 N2 C1 N1 -13.44(17) . . . . ?
C2 N2 C1 C4 104.42(15) . . . . ?
C2 C16 C21 C20 -173.41(16) . . . . ?
C2 C16 C17 C18 174.20(17) . . . . ?
C30 C29 C34 C33 -1.2(3) . . . . ?
C8 C9 C4 C5 -1.8(3) . . . . ?
C8 C9 C4 C1 177.42(15) . . . . ?
C15 C10 C11 C12 -2.1(3) . . . . ?
C15 C14 C13 C12 -0.8(3) . . . . ?
C4 C9 C8 C7 0.4(3) . . . . ?
C1 N2 C10 C15 17.4(2) . . . . ?
C1 N2 C10 C11 -163.57(15) . . . . ?
C1 N2 C2 C16 -129.02(15) . . . . ?
C1 N2 C2 C3 -8.28(17) . . . . ?
C1 N1 C3 C2 -36.06(16) . . . . ?
C21 C16 C2 N2 -144.08(16) . . . . ?
C21 C16 C2 C3 99.78(18) . . . . ?
C21 C16 C17 C18 -1.1(3) . . . . ?
C21 C20 C19 C18 -1.0(3) . . . . ?
C50 C49 C48 C47 1.7(3) . . . . ?
C20 C19 C18 C17 1.9(3) . . . . ?
C32 C33 C34 C29 0.3(3) . . . . ?
C37 N4 C45 C46 165.41(15) . . . . ?
C37 N4 C45 C50 -15.8(2) . . . . ?
C37 N4 C36 N3 -10.71(17) . . . . ?
C37 N4 C36 C39 108.08(15) . . . . ?
C37 C51 C52 C53 174.77(17) . . . . ?
C37 C51 C56 C55 -174.87(18) . . . . ?
C39 C44 C43 C42 -0.3(3) . . . . ?
C26 C27 C22 S1 171.60(13) . . . . ?
C26 C27 C22 C23 -1.6(2) . . . . ?
C26 C25 C24 C23 -1.4(3) . . . . ?
C31 C32 C33 C34 0.7(3) . . . . ?
C24 C23 C22 S1 -173.54(13) . . . . ?
C24 C23 C22 C27 -0.4(2) . . . . ?
C24 C25 C26 C27 -0.7(3) . . . . ?
C11 C10 C15 C14 2.7(2) . . . . ?
C11 C12 C13 C14 1.4(3) . . . . ?
C41 C42 C43 C44 -1.5(3) . . . . ?
C42 C41 C40 C39 0.3(3) . . . . ?
C17 C16 C2 N2 40.6(2) . . . . ?
C17 C16 C2 C3 -75.6(2) . . . . ?
C17 C16 C21 C20 2.1(3) . . . . ?
C33 C32 C31 C30 -0.9(3) . . . . ?
C51 C37 C38 N3 151.89(14) . . . . ?
C51 C52 C53 C54 0.2(3) . . . . ?
C51 C56 C55 C54 -0.3(3) . . . . ?
C7 C6 C5 C4 0.0(3) . . . . ?
C38 N3 C36 N4 28.73(16) . . . . ?
C38 N3 C36 C39 -92.80(15) . . . . ?
C38 C37 C51 C52 -99.34(19) . . . . ?
C38 C37 C51 C56 77.2(2) . . . . ?
C44 C39 C40 C41 -2.0(3) . . . . ?
C44 C39 C36 N4 22.1(2) . . . . ?
C44 C39 C36 N3 138.55(16) . . . . ?
C34 C29 C30 C31 1.0(3) . . . . ?
C40 C39 C44 C43 2.0(3) . . . . ?
C40 C39 C36 N4 -158.42(15) . . . . ?
C40 C39 C36 N3 -42.0(2) . . . . ?
C40 C41 C42 C43 1.5(3) . . . . ?
C28 C25 C26 C27 178.43(16) . . . . ?
C28 C25 C24 C23 179.49(16) . . . . ?
C52 C51 C56 C55 1.8(3) . . . . ?
C36 N4 C45 C46 24.0(2) . . . . ?
C36 N4 C45 C50 -157.23(16) . . . . ?
C36 N4 C37 C51 -131.38(15) . . . . ?
C36 N4 C37 C38 -10.64(17) . . . . ?
C36 N3 C38 C37 -35.60(16) . . . . ?
C36 C39 C44 C43 -178.50(16) . . . . ?
C36 C39 C40 C41 178.50(16) . . . . ?
C56 C51 C52 C53 -1.7(3) . . . . ?
C55 C54 C53 C52 1.4(3) . . . . ?
C53 C54 C55 C56 -1.3(3) . . . . ?
C35 C32 C31 C30 179.37(17) . . . . ?
C35 C32 C33 C34 -179.53(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
