# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_SY_L1A_Lt_Cu
_database_code_depnum_ccdc_archive 'CCDC 2065427'
loop_
_audit_author_name
_audit_author_address
'Pradeep Parameswaran'
;Indian Institute of Technology Mandi
India
;
_audit_update_record             
;
2021-02-27 deposited with the CCDC.	2021-06-02 downloaded from the CCDC.
;
_audit_creation_date             2020-10-17
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_chemical_formula_moiety         'C29 H22 N2 O3 S, H2 O'
_chemical_formula_sum            'C29 H24 N2 O4 S'
_chemical_formula_weight         496.591
_chemical_oxdiff_formula         'C116  H96  N8  O16  S4  '
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z+1/2
3 -x,-y,-z
4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number      14
_cell_length_a                   18.015(3)
_cell_length_b                   4.7644(5)
_cell_length_c                   28.334(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.959(16)
_cell_angle_gamma                90
_cell_volume                     2313.4(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1624
_cell_measurement_temperature    150.0(5)
_cell_measurement_theta_max      66.5440
_cell_measurement_theta_min      3.2560
_exptl_absorpt_coefficient_mu    1.583
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_description       block
_exptl_crystal_F_000             1044.555
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 17 0.0760
3 0 -18 0.0643
0 3 0 0.3834
6 2 -8 0.3706
-11 0 0 0.0049
10 0 -14 0.1512
10 0 3 0.1705
-7 0 18 0.0413
-11 0 13 0.0033
-8 0 -9 0.0131
0 -3 3 0.2984

_exptl_crystal_size_max          0.696
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.127
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9706 0.0020 17.0224 -0.6757 0.7252 0.1345
3.0288 -0.0027 -18.0110 0.8647 -0.4345 -0.1358
-0.0034 3.0045 0.0031 -0.1156 0.0709 -0.9638
6.0078 2.0011 -7.9882 0.4789 0.2375 -0.6952
-10.9936 0.0016 -0.0345 -0.4045 -0.9036 -0.0181
10.0180 -0.0032 -13.9845 0.9545 0.2918 -0.0930
9.9891 -0.0011 3.0348 0.2420 0.9349 0.0399
-7.0265 0.0033 17.9985 -1.0118 0.1059 0.1292
-11.0157 0.0032 12.9802 -0.9494 -0.4118 0.0835
-7.9801 -0.0000 -9.0353 0.0830 -0.9976 -0.0836
-0.0017 -3.0041 3.0003 -0.0101 0.0426 0.9872

_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 0.6077
_diffrn_reflns_Laue_measured_fraction_max 0.6077
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            3759
_diffrn_reflns_point_group_measured_fraction_full 0.6077
_diffrn_reflns_point_group_measured_fraction_max 0.6077
_diffrn_reflns_theta_full        66.9548
_diffrn_reflns_theta_max         66.95
_diffrn_reflns_theta_min         6.93
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(5)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.6077
_diffrn_measured_fraction_theta_max 0.6077
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     94.00 119.00   1.00    2.50    --   25.51 178.00 -90.00   25
  2  ω    -49.00 -18.00   1.00    2.50    --   25.51 -57.00  60.00   31
  3  ω    -14.00  55.00   1.00    2.50    --   25.51 -57.00  60.00   69
  4  ω     62.00  88.00   1.00    2.50    --   25.51 178.00 -90.00   26
  5  ω    111.00 146.00   1.00   20.00    --   66.75 111.00  30.00   35
  6  ω     74.00 138.00   1.00   20.00    --   66.75 178.00-150.00   64
  7  ω      8.00 121.00   1.00   20.00    --   66.75   0.00  60.00  113
  8  ω    111.00 165.00   1.00   90.00    --  108.00  43.00   0.00   54
  9  ω     73.00 129.00   1.00   90.00    --  108.00  65.00  90.00   56
 10  ω     87.00 173.00   1.00   90.00    --  108.00 138.00 -90.00   86
 11  ω     90.00 178.00   1.00   90.00    --  108.00 138.00-180.00   88
 12  ω    120.00 166.00   1.00   90.00    --  108.00 104.00 120.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0369198000
_diffrn_orient_matrix_UB_12      -0.0383943000
_diffrn_orient_matrix_UB_13      -0.0417969000
_diffrn_orient_matrix_UB_21      0.0820747000
_diffrn_orient_matrix_UB_22      0.0236601000
_diffrn_orient_matrix_UB_23      0.0379223000
_diffrn_orient_matrix_UB_31      0.0015795000
_diffrn_orient_matrix_UB_32      -0.3207890000
_diffrn_orient_matrix_UB_33      0.0078523000
_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         0.0
_reflns_limit_h_max              20
_reflns_limit_h_min              -21
_reflns_limit_k_max              5
_reflns_limit_k_min              0
_reflns_limit_l_max              33
_reflns_limit_l_min              0
_reflns_number_gt                1951
_reflns_number_total             2509
_reflns_odcompleteness_completeness 68.63
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(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  'olex2.refine 1.3 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.5792
_refine_diff_density_min         -0.6483
_refine_diff_density_rms         0.1345
_refine_ls_d_res_high            0.8378
_refine_ls_d_res_low             6.3932
_refine_ls_goodness_of_fit_ref   1.1062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    45
_refine_ls_number_parameters     252
_refine_ls_number_reflns         2509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.1046
_refine_ls_restrained_S_all      1.1062
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2472
_refine_ls_wR_factor_ref         0.2622
_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, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O4(H4a,H4b)
2.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C3(H3a), C27(H27), C26(H26), C25(H25), C14(H14), C15(H15), C16(H16),
 C23(H23), C22(H22), C12(H12), C11(H11), C20(H20), C9(H9), C8(H8), C19(H19)
2.c Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c)
2.d Idealised tetrahedral OH refined as rotating group:
 O2(H2), O3(H3), O1(H1)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
S1 S 0.43402(5) 0.4050(2) 0.31998(5) 0.0311(5) Uani 1.000000 .
O2 O 0.8509(2) -0.8500(8) 0.52275(14) 0.0404(9) Uani 1.000000 .
C21 C 0.78564(19) 0.9511(8) 0.30016(15) 0.0162(8) Uiso 1.000000 .
N2 N 0.83282(17) 1.0769(6) 0.34010(12) 0.0164(7) Uiso 1.000000 .
C29 C 0.88681(19) 1.2613(8) 0.33429(15) 0.0166(8) Uiso 1.000000 .
C25 C 0.9505(2) 1.5325(9) 0.28447(17) 0.0233(9) Uiso 1.000000 .
O3 O 0.9269(2) 1.3255(8) 0.42131(14) 0.0377(9) Uani 1.000000 .
C16 C 0.8461(3) -1.0997(9) 0.5931(2) 0.0365(13) Uani 1.000000 .
C26 C 0.9976(2) 1.6564(9) 0.32709(16) 0.0233(9) Uiso 1.000000 .
C10 C 0.6464(3) -0.4595(9) 0.51180(17) 0.0259(10) Uani 1.000000 .
C11 C 0.6020(3) -0.5205(10) 0.54423(19) 0.0313(10) Uani 1.000000 .
N1 N 0.7135(2) -0.5843(7) 0.51567(15) 0.0252(9) Uani 1.000000 .
C17 C 0.8136(3) -0.9082(10) 0.5559(2) 0.0329(11) Uani 1.000000 .
O1 O 0.76939(15) 0.1732(6) 0.41948(12) 0.0233(7) Uani 1.000000 .
C6 C 0.6352(2) 0.0790(8) 0.40846(15) 0.0175(8) Uiso 1.000000 .
C20 C 0.7268(2) 0.7500(8) 0.30608(15) 0.0174(8) Uiso 1.000000 .
C9 C 0.6167(2) -0.2465(9) 0.47259(16) 0.0247(9) Uiso 1.000000 .
C13 C 0.7029(3) -0.8485(9) 0.58728(18) 0.0285(10) Uani 1.000000 .
C27 C 0.9898(2) 1.5923(9) 0.37265(18) 0.0284(10) Uiso 1.000000 .
C24 C 0.89473(19) 1.3323(8) 0.28804(14) 0.0177(8) Uiso 1.000000 .
C22 C 0.7878(2) 1.0129(8) 0.25211(17) 0.0221(9) Uani 1.000000 .
C1 C 0.6928(2) 0.2322(7) 0.39506(16) 0.0181(9) Uani 1.000000 .
C23 C 0.8423(2) 1.2010(8) 0.24600(16) 0.0216(9) Uani 1.000000 .
C12 C 0.6298(3) -0.7157(11) 0.58082(19) 0.0344(11) Uani 1.000000 .
C2 C 0.67247(19) 0.4431(7) 0.35903(15) 0.0142(8) Uiso 1.000000 .
C28 C 0.9369(2) 1.3973(9) 0.37753(17) 0.0234(9) Uiso 1.000000 .
C18 C 0.7410(3) -0.7725(9) 0.55304(18) 0.0272(10) Uani 1.000000 .
C8 C 0.6598(2) -0.1375(8) 0.44671(16) 0.0216(9) Uiso 1.000000 .
C3 C 0.59265(18) 0.4969(7) 0.33521(14) 0.0143(8) Uiso 1.000000 .
C14 C 0.7373(3) -1.0447(10) 0.6254(2) 0.0392(13) Uani 1.000000 .
C5 C 0.5563(2) 0.1435(8) 0.38393(17) 0.0218(9) Uani 1.000000 .
C15 C 0.8079(3) -1.1609(10) 0.62817(18) 0.0356(12) Uani 1.000000 .
C4 C 0.5352(2) 0.3445(8) 0.34752(15) 0.0176(8) Uiso 1.000000 .
C19 C 0.7333(2) 0.6203(8) 0.34949(15) 0.0177(8) Uiso 1.000000 .
C7 C 0.4296(2) 0.6640(9) 0.27396(19) 0.0287(10) Uani 1.000000 .
O4 O 0.9357(3) -0.2120(11) 0.4716(2) 0.0611(13) Uani 1.000000 .
H5 H 0.5175(2) 0.0473(8) 0.39266(17) 0.0262(11) Uiso 1.000000 R
H3a H 0.57820(18) 0.6356(7) 0.31102(14) 0.0172(9) Uiso 1.000000 R
H27 H 1.0213(2) 1.6834(9) 0.40075(18) 0.0341(12) Uiso 1.000000 R
H26 H 1.0352(2) 1.7855(9) 0.32504(16) 0.0279(11) Uiso 1.000000 R
H25 H 0.9555(2) 1.5800(9) 0.25373(17) 0.0280(10) Uiso 1.000000 R
H14 H 0.7120(3) -1.0937(10) 0.6484(2) 0.0471(15) Uiso 1.000000 R
H15 H 0.8311(3) -1.2840(10) 0.65397(18) 0.0427(14) Uiso 1.000000 R
H16 H 0.8930(3) -1.1874(9) 0.5950(2) 0.0439(15) Uiso 1.000000 R
H23 H 0.8446(2) 1.2417(8) 0.21438(16) 0.0259(10) Uiso 1.000000 R
H22 H 0.7529(2) 0.9276(8) 0.22466(17) 0.0265(11) Uiso 1.000000 R
H12 H 0.6006(3) -0.7618(11) 0.60166(19) 0.0413(14) Uiso 1.000000 R
H11 H 0.5550(3) -0.4293(10) 0.54064(19) 0.0376(12) Uiso 1.000000 R
H20 H 0.6836(2) 0.7112(8) 0.27884(15) 0.0209(9) Uiso 1.000000 R
H9 H 0.5654(2) -0.1860(9) 0.46572(16) 0.0296(11) Uiso 1.000000 R
H8 H 0.7105(2) -0.2053(8) 0.45355(16) 0.0259(10) Uiso 1.000000 R
H19 H 0.7796(2) 0.6445(8) 0.37525(15) 0.0212(10) Uiso 1.000000 R
H7a H 0.452(2) 0.591(3) 0.2501(8) 0.0431(15) Uiso 1.000000 GR
H7b H 0.3762(3) 0.713(6) 0.2576(10) 0.0431(15) Uiso 1.000000 GR
H7c H 0.4578(19) 0.828(3) 0.2894(3) 0.0431(15) Uiso 1.000000 GR
H2 H 0.824(2) -0.742(13) 0.5017(17) 0.0607(14) Uiso 1.000000 GR
H3 H 0.929(5) 1.467(2) 0.4382(13) 0.0565(13) Uiso 1.000000 GR
H1 H 0.7940(8) 0.167(13) 0.3995(3) 0.0350(11) Uiso 1.000000 GR
H4a H 0.932(6) -0.072(14) 0.452(3) 0.0916(19) Uiso 1.000000 G
H4b H 0.896(4) -0.20(2) 0.482(3) 0.0916(19) Uiso 1.000000 G


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 C4 1.771(4) . ?
S1 C7 1.779(5) . ?
O2 C17 1.341(6) . ?
O2 H2 0.8200 . ?
C21 N2 1.330(5) . ?
C21 C20 1.476(5) . ?
C21 C22 1.405(6) . ?
N2 C29 1.358(5) . ?
C29 C24 1.403(6) . ?
C29 C28 1.433(6) . ?
C25 C26 1.376(6) . ?
C25 C24 1.412(5) . ?
C25 H25 0.9300 . ?
O3 C28 1.351(6) . ?
O3 H3 0.8200 . ?
C16 C17 1.382(7) . ?
C16 C15 1.402(8) . ?
C16 H16 0.9300 . ?
C26 C27 1.375(7) . ?
C26 H26 0.9300 . ?
C10 C11 1.421(6) . ?
C10 N1 1.321(6) . ?
C10 C9 1.478(6) . ?
C11 C12 1.368(7) . ?
C11 H11 0.9300 . ?
N1 C18 1.359(6) . ?
C17 C18 1.438(7) . ?
O1 C1 1.369(5) . ?
O1 H1 0.8200 . ?
C6 C1 1.412(5) . ?
C6 C8 1.463(6) . ?
C6 C5 1.411(5) . ?
C20 C19 1.349(6) . ?
C20 H20 0.9300 . ?
C9 C8 1.327(6) . ?
C9 H9 0.9300 . ?
C13 C12 1.420(7) . ?
C13 C18 1.398(7) . ?
C13 C14 1.419(7) . ?
C27 C28 1.368(6) . ?
C27 H27 0.9300 . ?
C24 C23 1.418(6) . ?
C22 C23 1.378(6) . ?
C22 H22 0.9300 . ?
C1 C2 1.398(6) . ?
C23 H23 0.9300 . ?
C12 H12 0.9300 . ?
C2 C3 1.411(4) . ?
C2 C19 1.474(5) . ?
C8 H8 0.9300 . ?
C3 C4 1.394(5) . ?
C3 H3a 0.9300 . ?
C14 C15 1.367(8) . ?
C14 H14 0.9300 . ?
C5 C4 1.373(6) . ?
C5 H5 0.9300 . ?
C15 H15 0.9300 . ?
C19 H19 0.9300 . ?
C7 H7a 0.9600 . ?
C7 H7b 0.9600 . ?
C7 H7c 0.9600 . ?
O4 H4a 0.8500 . ?
O4 H4b 0.8500 . ?

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
C7 S1 C4 104.06(18) . . ?
H2 O2 C17 109.5 . . ?
C20 C21 N2 119.3(4) . . ?
C22 C21 N2 121.9(4) . . ?
C22 C21 C20 118.8(4) . . ?
C29 N2 C21 118.8(3) . . ?
C24 C29 N2 123.5(3) . . ?
C28 C29 N2 118.4(4) . . ?
C28 C29 C24 118.1(4) . . ?
C24 C25 C26 119.1(4) . . ?
H25 C25 C26 120.5(3) . . ?
H25 C25 C24 120.5(2) . . ?
H3 O3 C28 109.5 . . ?
C15 C16 C17 119.5(5) . . ?
H16 C16 C17 120.2(3) . . ?
H16 C16 C15 120.2(3) . . ?
C27 C26 C25 121.0(4) . . ?
H26 C26 C25 119.5(3) . . ?
H26 C26 C27 119.5(2) . . ?
N1 C10 C11 122.5(4) . . ?
C9 C10 C11 118.8(4) . . ?
C9 C10 N1 118.8(4) . . ?
C12 C11 C10 118.8(5) . . ?
H11 C11 C10 120.6(3) . . ?
H11 C11 C12 120.6(3) . . ?
C18 N1 C10 117.8(4) . . ?
C16 C17 O2 119.0(5) . . ?
C18 C17 O2 120.8(4) . . ?
C18 C17 C16 120.2(5) . . ?
H1 O1 C1 109.5 . . ?
C8 C6 C1 119.0(4) . . ?
C5 C6 C1 117.9(3) . . ?
C5 C6 C8 123.2(4) . . ?
C19 C20 C21 122.5(3) . . ?
H20 C20 C21 118.7(2) . . ?
H20 C20 C19 118.7(2) . . ?
C8 C9 C10 123.1(4) . . ?
H9 C9 C10 118.4(2) . . ?
H9 C9 C8 118.4(2) . . ?
C18 C13 C12 115.4(4) . . ?
C14 C13 C12 124.2(5) . . ?
C14 C13 C18 120.4(5) . . ?
C28 C27 C26 121.4(4) . . ?
H27 C27 C26 119.3(2) . . ?
H27 C27 C28 119.3(3) . . ?
C25 C24 C29 120.7(4) . . ?
C23 C24 C29 116.4(3) . . ?
C23 C24 C25 122.9(4) . . ?
C23 C22 C21 119.5(4) . . ?
H22 C22 C21 120.3(2) . . ?
H22 C22 C23 120.3(3) . . ?
C6 C1 O1 117.9(3) . . ?
C2 C1 O1 120.9(3) . . ?
C2 C1 C6 121.3(3) . . ?
C22 C23 C24 119.8(4) . . ?
H23 C23 C24 120.1(2) . . ?
H23 C23 C22 120.1(3) . . ?
C13 C12 C11 120.6(4) . . ?
H12 C12 C11 119.7(3) . . ?
H12 C12 C13 119.7(3) . . ?
C3 C2 C1 118.6(3) . . ?
C19 C2 C1 120.2(3) . . ?
C19 C2 C3 121.0(3) . . ?
O3 C28 C29 116.3(4) . . ?
C27 C28 C29 119.7(4) . . ?
C27 C28 O3 124.0(4) . . ?
C17 C18 N1 116.6(4) . . ?
C13 C18 N1 124.9(5) . . ?
C13 C18 C17 118.5(4) . . ?
C9 C8 C6 126.2(4) . . ?
H8 C8 C6 116.9(2) . . ?
H8 C8 C9 116.9(2) . . ?
C4 C3 C2 120.8(3) . . ?
H3a C3 C2 119.6(2) . . ?
H3a C3 C4 119.6(2) . . ?
C15 C14 C13 119.4(5) . . ?
H14 C14 C13 120.3(3) . . ?
H14 C14 C15 120.3(3) . . ?
C4 C5 C6 121.7(3) . . ?
H5 C5 C6 119.2(2) . . ?
H5 C5 C4 119.2(2) . . ?
C14 C15 C16 121.8(5) . . ?
H15 C15 C16 119.1(3) . . ?
H15 C15 C14 119.1(3) . . ?
C3 C4 S1 123.2(3) . . ?
C5 C4 S1 117.0(3) . . ?
C5 C4 C3 119.8(3) . . ?
C2 C19 C20 124.7(3) . . ?
H19 C19 C20 117.6(2) . . ?
H19 C19 C2 117.6(2) . . ?
H7a C7 S1 109.5 . . ?
H7b C7 S1 109.5 . . ?
H7b C7 H7a 109.5 . . ?
H7c C7 S1 109.5 . . ?
H7c C7 H7a 109.5 . . ?
H7c C7 H7b 109.5 . . ?
H4b O4 H4a 104.5 . . ?


_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
;
_oxdiff_exptl_absorpt_empirical_full_max 68.580
_oxdiff_exptl_absorpt_empirical_full_min 0.146
