# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_dttcpe12_a
_database_code_depnum_ccdc_archive 'CCDC 1916908'
_audit_update_record             
;
2019-05-18 deposited with the CCDC.	2020-05-06 downloaded from the CCDC.
;
_audit_creation_date             2019-05-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
loop_
_audit_author_email
kkaya@itu.edu.tr
_chemical_name_systematic        ?
_chemical_formula_moiety         'C74 H52 O2 S3, 3(O)'
_chemical_formula_sum            'C74 H52 O5 S3'
_chemical_formula_weight         1117.43
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 0.00347 0.00161 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 0.12424 0.12443 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 0.01158 0.00611 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'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   12.366(19)
_cell_length_b                   14.86(3)
_cell_length_c                   17.64(3)
_cell_angle_alpha                111.33(5)
_cell_angle_beta                 93.80(5)
_cell_angle_gamma                96.37(5)
_cell_volume                     2981(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24
_cell_measurement_temperature    132(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_T_max  0.995
_exptl_absorpt_correction_T_min  0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.2447
_exptl_crystal_description       rod
_exptl_crystal_F_000             1169.2443
_exptl_crystal_preparation       'Slow evaporation'
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_diffrn_reflns_av_R_equivalents  0.1352
_diffrn_reflns_av_unetI/netI     0.0984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            114302
_diffrn_reflns_theta_full        24.9994
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.07
_diffrn_ambient_temperature      131.82
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_special_details          SADABS
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              14
_reflns_limit_h_min              -14
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6452
_reflns_number_total             10477
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.8244
_refine_diff_density_min         -1.3543
_refine_diff_density_rms         0.1608
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             9.8524
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    100
_refine_ls_number_parameters     727
_refine_ls_number_reflns         10477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.0745
_refine_ls_restrained_S_all      1.0091
_refine_ls_shift/su_max          0.0006
_refine_ls_shift/su_mean         0.0001
_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          0.2209
_refine_ls_wR_factor_ref         0.2820
_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. Uiso/Uaniso restraints and constraints
: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
: with sigma of 0.1 and sigma for terminal atoms of 0.2
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C14(H14), C17(H17), C18(H18), C19(H19),
 C20(H20), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C31(H31), C32(H32),
  C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40),
 C41(H41), C43(H43), C44(H44), C45(H45), C46(H46), C50(H50), C51(H51), C52(H52),
  C53(H53), C57(H57), C58(H58), C59(H59), C60(H60), C61(H61), C64(H64),
 C65(H65), C66(H66), C67(H67), C68(H68), C70(H70), C71(H71), C72(H72), C73(H73),
  C74(H74)
3.b Idealised Me refined as rotating group:
 C15(H15a,H15b,H15c), C48(H48a,H48b,H48c)
;
_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 0.51299(9) 0.19895(8) 0.46736(7) 0.0205(3) Uani 1.000000 .
S2 S 0.23392(9) 0.33222(8) 0.52901(7) 0.0221(3) Uani 1.000000 .
S3 S 0.55399(9) 0.48317(8) 0.60065(7) 0.0214(3) Uani 1.000000 .
O1 O -0.0088(3) 0.7270(3) 0.6973(3) 0.0461(11) Uani 1.000000 .
O2 O -0.1265(3) -0.0693(3) 0.3509(2) 0.0371(9) Uani 1.000000 .
C1 C 0.4460(4) 0.3898(3) 0.5564(3) 0.0202(11) Uani 1.000000 .
C2 C 0.4318(4) 0.2867(3) 0.5089(3) 0.0197(10) Uani 1.000000 .
C3 C 0.3216(4) 0.2468(3) 0.4905(3) 0.0196(10) Uani 1.000000 .
C4 C 0.3472(4) 0.4240(3) 0.5730(3) 0.0200(11) Uani 1.000000 .
C5 C 0.3559(4) 0.5264(3) 0.6204(3) 0.0208(11) Uani 1.000000 .
C6 C 0.4639(4) 0.5672(3) 0.6423(3) 0.0197(11) Uani 1.000000 .
C7 C 0.3985(4) 0.1077(3) 0.4279(3) 0.0187(10) Uani 1.000000 .
C8 C 0.3013(4) 0.1431(3) 0.4453(3) 0.0181(10) Uani 1.000000 .
C9 C 0.1893(4) 0.0863(3) 0.4224(3) 0.0199(10) Uani 1.000000 .
C10 C 0.1642(4) -0.0010(3) 0.4354(3) 0.0219(11) Uani 1.000000 .
H10 H 0.2197(4) -0.0238(3) 0.4606(3) 0.0263(13) Uiso 1.000000 R
C11 C 0.1059(4) 0.1191(3) 0.3870(3) 0.0244(11) Uani 1.000000 .
H11 H 0.1205(4) 0.1789(3) 0.3788(3) 0.0293(14) Uiso 1.000000 R
C12 C 0.0605(4) -0.0545(3) 0.4125(3) 0.0237(11) Uani 1.000000 .
H12 H 0.0455(4) -0.1136(3) 0.4217(3) 0.0285(13) Uiso 1.000000 R
C13 C -0.0218(4) -0.0219(3) 0.3758(3) 0.0248(11) Uani 1.000000 .
C14 C 0.0020(4) 0.0658(4) 0.3636(3) 0.0291(12) Uani 1.000000 .
H14 H -0.0537(4) 0.0889(4) 0.3390(3) 0.0349(14) Uiso 1.000000 R
C15 C -0.1504(4) -0.1637(4) 0.3576(3) 0.0349(13) Uani 1.000000 .
H15a H -0.1031(19) -0.2080(8) 0.3251(17) 0.052(2) Uiso 1.000000 GR
H15b H -0.137(3) -0.1561(5) 0.4151(4) 0.052(2) Uiso 1.000000 GR
H15c H -0.2273(8) -0.1907(11) 0.3371(19) 0.052(2) Uiso 1.000000 GR
C16 C 0.4154(4) 0.0062(3) 0.3805(3) 0.0174(10) Uani 1.000000 .
C17 C 0.3389(4) -0.0527(3) 0.3135(3) 0.0213(11) Uani 1.000000 .
H17 H 0.2792(4) -0.0264(3) 0.2970(3) 0.0255(13) Uiso 1.000000 R
C18 C 0.5062(4) -0.0329(3) 0.3993(3) 0.0190(10) Uani 1.000000 .
H18 H 0.5613(4) 0.0071(3) 0.4421(3) 0.0229(12) Uiso 1.000000 R
C19 C 0.3506(4) -0.1491(3) 0.2716(3) 0.0204(11) Uani 1.000000 .
H19 H 0.2979(4) -0.1882(3) 0.2267(3) 0.0245(13) Uiso 1.000000 R
C20 C 0.5169(4) -0.1305(3) 0.3559(3) 0.0194(10) Uani 1.000000 .
H20 H 0.5794(4) -0.1559(3) 0.3695(3) 0.0233(12) Uiso 1.000000 R
C21 C 0.4377(4) -0.1907(3) 0.2932(3) 0.0200(10) Uani 1.000000 .
C22 C 0.4441(4) -0.2964(3) 0.2488(3) 0.0221(11) Uani 1.000000 .
C23 C 0.3562(4) -0.3670(3) 0.2323(3) 0.0242(11) Uani 1.000000 .
C24 C 0.2555(4) -0.3500(3) 0.2759(3) 0.0282(12) Uani 1.000000 .
C25 C 0.2657(4) -0.3042(4) 0.3610(3) 0.0327(13) Uani 1.000000 .
H25 H 0.3364(4) -0.2796(4) 0.3908(3) 0.0393(15) Uiso 1.000000 R
C26 C 0.1741(5) -0.2941(4) 0.4025(4) 0.0416(15) Uani 1.000000 .
H26 H 0.1828(5) -0.2631(4) 0.4605(4) 0.0499(18) Uiso 1.000000 R
C27 C 0.0707(5) -0.3280(4) 0.3615(5) 0.0512(18) Uani 1.000000 .
H27 H 0.0083(5) -0.3198(4) 0.3906(5) 0.061(2) Uiso 1.000000 R
C28 C 0.0586(5) -0.3748(4) 0.2760(5) 0.0506(17) Uani 1.000000 .
H28 H -0.0124(5) -0.3987(4) 0.2466(5) 0.061(2) Uiso 1.000000 R
C29 C 0.1513(4) -0.3861(4) 0.2345(4) 0.0394(14) Uani 1.000000 .
H29 H 0.1429(4) -0.4192(4) 0.1766(4) 0.0473(17) Uiso 1.000000 R
C30 C 0.3553(4) -0.4679(3) 0.1712(3) 0.0297(12) Uani 1.000000 .
C31 C 0.3881(5) -0.4815(4) 0.0951(3) 0.0349(13) Uani 1.000000 .
H31 H 0.4083(5) -0.4266(4) 0.0809(3) 0.0419(16) Uiso 1.000000 R
C32 C 0.3231(4) -0.5498(3) 0.1905(3) 0.0340(13) Uani 1.000000 .
H32 H 0.2968(4) -0.5415(3) 0.2417(3) 0.0408(16) Uiso 1.000000 R
C33 C 0.3918(5) -0.5749(4) 0.0393(4) 0.0486(16) Uani 1.000000 .
H33 H 0.4140(5) -0.5839(4) -0.0132(4) 0.058(2) Uiso 1.000000 R
C34 C 0.3294(5) -0.6419(4) 0.1358(4) 0.0484(17) Uani 1.000000 .
H34 H 0.3106(5) -0.6969(4) 0.1502(4) 0.058(2) Uiso 1.000000 R
C35 C 0.3631(5) -0.6549(4) 0.0598(4) 0.0519(18) Uani 1.000000 .
H35 H 0.3665(5) -0.7187(4) 0.0218(4) 0.062(2) Uiso 1.000000 R
C36 C 0.5537(4) -0.3202(3) 0.2217(3) 0.0215(11) Uani 1.000000 .
C37 C 0.5969(4) -0.3992(3) 0.2323(3) 0.0309(13) Uani 1.000000 .
H37 H 0.5580(4) -0.4359(3) 0.2588(3) 0.0370(15) Uiso 1.000000 R
C38 C 0.6153(4) -0.2642(3) 0.1866(3) 0.0254(11) Uani 1.000000 .
H38 H 0.5885(4) -0.2094(3) 0.1807(3) 0.0304(14) Uiso 1.000000 R
C39 C 0.6952(5) -0.4236(4) 0.2046(3) 0.0362(14) Uani 1.000000 .
H39 H 0.7226(5) -0.4783(4) 0.2104(3) 0.0434(16) Uiso 1.000000 R
C40 C 0.7154(4) -0.2881(4) 0.1601(3) 0.0303(12) Uani 1.000000 .
H40 H 0.7570(4) -0.2495(4) 0.1365(3) 0.0363(15) Uiso 1.000000 R
C41 C 0.7545(4) -0.3689(4) 0.1684(3) 0.0371(14) Uani 1.000000 .
H41 H 0.8220(4) -0.3864(4) 0.1491(3) 0.0446(17) Uiso 1.000000 R
C42 C 0.2595(4) 0.5780(3) 0.6400(3) 0.0194(10) Uani 1.000000 .
C43 C 0.1664(4) 0.5347(3) 0.6615(3) 0.0259(12) Uani 1.000000 .
H43 H 0.1658(4) 0.4715(3) 0.6634(3) 0.0310(14) Uiso 1.000000 R
C44 C 0.0746(4) 0.5813(3) 0.6803(3) 0.0275(12) Uani 1.000000 .
H44 H 0.0122(4) 0.5505(3) 0.6947(3) 0.0330(14) Uiso 1.000000 R
C45 C 0.2561(4) 0.6708(3) 0.6367(3) 0.0278(12) Uani 1.000000 .
H45 H 0.3171(4) 0.7017(3) 0.6209(3) 0.0333(14) Uiso 1.000000 R
C46 C 0.1672(4) 0.7168(4) 0.6557(3) 0.0331(13) Uani 1.000000 .
H46 H 0.1673(4) 0.7799(4) 0.6540(3) 0.0397(16) Uiso 1.000000 R
C47 C 0.0757(4) 0.6729(4) 0.6777(3) 0.0320(13) Uani 1.000000 .
C48 C -0.1032(5) 0.6821(4) 0.7199(4) 0.0518(17) Uani 1.000000 .
H48a H -0.138(2) 0.6245(18) 0.6729(8) 0.078(3) Uiso 1.000000 GR
H48b H -0.0810(7) 0.663(3) 0.7653(17) 0.078(3) Uiso 1.000000 GR
H48c H -0.1554(16) 0.7287(11) 0.737(2) 0.078(3) Uiso 1.000000 GR
C49 C 0.5116(4) 0.6680(3) 0.6975(3) 0.0185(10) Uani 1.000000 .
C50 C 0.6067(4) 0.7161(3) 0.6826(3) 0.0200(10) Uani 1.000000 .
H50 H 0.6411(4) 0.6843(3) 0.6354(3) 0.0240(13) Uiso 1.000000 R
C51 C 0.4641(4) 0.7163(3) 0.7682(3) 0.0222(11) Uani 1.000000 .
H51 H 0.4005(4) 0.6844(3) 0.7805(3) 0.0267(13) Uiso 1.000000 R
C52 C 0.5084(4) 0.8101(3) 0.8208(3) 0.0230(11) Uani 1.000000 .
H52 H 0.4744(4) 0.8415(3) 0.8683(3) 0.0276(13) Uiso 1.000000 R
C53 C 0.6520(4) 0.8098(3) 0.7358(3) 0.0184(10) Uani 1.000000 .
H53 H 0.7175(4) 0.8402(3) 0.7247(3) 0.0221(12) Uiso 1.000000 R
C54 C 0.6035(4) 0.8598(3) 0.8050(3) 0.0224(11) Uani 1.000000 .
C55 C 0.6564(4) 0.9597(3) 0.8624(3) 0.0198(10) Uani 1.000000 .
C56 C 0.7784(4) 0.9681(3) 0.8762(3) 0.0209(11) Uani 1.000000 .
C57 C 0.8268(4) 0.8997(3) 0.8988(3) 0.0279(12) Uani 1.000000 .
H57 H 0.7814(4) 0.8512(3) 0.9101(3) 0.0335(14) Uiso 1.000000 R
C58 C 0.8473(4) 1.0392(3) 0.8611(3) 0.0276(12) Uani 1.000000 .
H58 H 0.8170(4) 1.0879(3) 0.8471(3) 0.0331(14) Uiso 1.000000 R
C59 C 0.9381(4) 0.9005(4) 0.9053(3) 0.0367(14) Uani 1.000000 .
H59 H 0.9691(4) 0.8540(4) 0.9221(3) 0.0441(17) Uiso 1.000000 R
C60 C 1.0055(4) 0.9698(4) 0.8872(3) 0.0395(14) Uani 1.000000 .
H60 H 1.0824(4) 0.9691(4) 0.8891(3) 0.0474(17) Uiso 1.000000 R
C61 C 0.9597(4) 1.0393(4) 0.8665(3) 0.0366(13) Uani 1.000000 .
H61 H 1.0057(4) 1.0879(4) 0.8557(3) 0.0439(16) Uiso 1.000000 R
C62 C 0.6003(4) 1.0353(3) 0.8958(3) 0.0205(11) Uani 1.000000 .
C63 C 0.4833(4) 1.0332(3) 0.8683(3) 0.0211(11) Uani 1.000000 .
C64 C 0.4426(4) 0.9941(3) 0.7860(3) 0.0230(11) Uani 1.000000 .
H64 H 0.4902(4) 0.9658(3) 0.7466(3) 0.0275(13) Uiso 1.000000 R
C65 C 0.4106(4) 1.0752(3) 0.9243(3) 0.0233(11) Uani 1.000000 .
H65 H 0.4359(4) 1.1045(3) 0.9811(3) 0.0280(13) Uiso 1.000000 R
C66 C 0.3351(4) 0.9950(3) 0.7594(3) 0.0262(12) Uani 1.000000 .
H66 H 0.3098(4) 0.9681(3) 0.7026(3) 0.0314(14) Uiso 1.000000 R
C67 C 0.3025(4) 1.0745(3) 0.8981(3) 0.0262(12) Uani 1.000000 .
H67 H 0.2539(4) 1.1012(3) 0.9371(3) 0.0314(14) Uiso 1.000000 R
C68 C 0.2646(4) 1.0355(3) 0.8163(3) 0.0296(12) Uani 1.000000 .
H68 H 0.1906(4) 1.0363(3) 0.7987(3) 0.0356(15) Uiso 1.000000 R
C69 C 0.6550(4) 1.1281(3) 0.9636(3) 0.0233(11) Uani 1.000000 .
C70 C 0.7209(4) 1.1258(3) 1.0298(3) 0.0265(12) Uani 1.000000 .
H70 H 0.7334(4) 1.0645(3) 1.0313(3) 0.0318(14) Uiso 1.000000 R
C71 C 0.6377(4) 1.2211(3) 0.9640(3) 0.0319(13) Uani 1.000000 .
H71 H 0.5920(4) 1.2257(3) 0.9205(3) 0.0383(15) Uiso 1.000000 R
C72 C 0.6867(5) 1.3044(4) 1.0270(4) 0.0424(15) Uani 1.000000 .
H72 H 0.6754(5) 1.3661(4) 1.0259(4) 0.0508(18) Uiso 1.000000 R
C73 C 0.7688(4) 1.2107(4) 1.0935(3) 0.0331(13) Uani 1.000000 .
H73 H 0.8131(4) 1.2072(4) 1.1382(3) 0.0397(15) Uiso 1.000000 R
C74 C 0.7521(5) 1.3006(4) 1.0920(3) 0.0412(15) Uani 1.000000 .
H74 H 0.7854(5) 1.3591(4) 1.1352(3) 0.0495(18) Uiso 1.000000 R
O1aa O 0.0373(5) 0.7175(4) 0.1220(4) 0.0912(17) Uiso 1.000000 .
O0aa O 0.9108(6) 0.6653(5) 0.9670(4) 0.120(2) Uiso 1.000000 .
O3 O 0.0697(7) 0.5474(6) 0.9905(5) 0.149(3) Uiso 1.000000 .


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 C2 1.714(5) . ?
S1 C7 1.756(5) . ?
S2 C3 1.739(5) . ?
S2 C4 1.757(5) . ?
S3 C1 1.726(5) . ?
S3 C6 1.758(5) . ?
O1 C47 1.375(6) . ?
O1 C48 1.432(7) . ?
O2 C13 1.365(6) . ?
O2 C15 1.449(6) . ?
C1 C2 1.438(6) . ?
C1 C4 1.383(7) . ?
C2 C3 1.392(7) . ?
C3 C8 1.438(6) . ?
C4 C5 1.433(6) . ?
C5 C6 1.372(7) . ?
C5 C42 1.480(7) . ?
C6 C49 1.486(6) . ?
C7 C8 1.373(6) . ?
C7 C16 1.481(6) . ?
C8 C9 1.487(6) . ?
C9 C10 1.402(7) . ?
C9 C11 1.393(7) . ?
C10 H10 0.9500 . ?
C10 C12 1.382(7) . ?
C11 H11 0.9500 . ?
C11 C14 1.384(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.393(7) . ?
C13 C14 1.400(7) . ?
C14 H14 0.9500 . ?
C15 H15a 0.9800 . ?
C15 H15b 0.9800 . ?
C15 H15c 0.9800 . ?
C16 C17 1.405(6) . ?
C16 C18 1.395(6) . ?
C17 H17 0.9500 . ?
C17 C19 1.381(6) . ?
C18 H18 0.9500 . ?
C18 C20 1.398(6) . ?
C19 H19 0.9500 . ?
C19 C21 1.397(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(6) . ?
C21 C22 1.493(6) . ?
C22 C23 1.360(7) . ?
C22 C36 1.503(7) . ?
C23 C24 1.503(7) . ?
C23 C30 1.494(7) . ?
C24 C25 1.395(8) . ?
C24 C29 1.385(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.371(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.402(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.395(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.379(8) . ?
C30 C32 1.404(7) . ?
C31 H31 0.9500 . ?
C31 C33 1.388(7) . ?
C32 H32 0.9500 . ?
C32 C34 1.372(8) . ?
C33 H33 0.9500 . ?
C33 C35 1.380(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.383(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.409(7) . ?
C36 C38 1.398(7) . ?
C37 H37 0.9500 . ?
C37 C39 1.377(7) . ?
C38 H38 0.9500 . ?
C38 C40 1.388(7) . ?
C39 H39 0.9500 . ?
C39 C41 1.384(8) . ?
C40 H40 0.9500 . ?
C40 C41 1.394(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.398(7) . ?
C42 C45 1.407(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.392(7) . ?
C44 H44 0.9500 . ?
C44 C47 1.376(7) . ?
C45 H45 0.9500 . ?
C45 C46 1.356(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.391(7) . ?
C48 H48a 0.9800 . ?
C48 H48b 0.9800 . ?
C48 H48c 0.9800 . ?
C49 C50 1.398(7) . ?
C49 C51 1.399(7) . ?
C50 H50 0.9500 . ?
C50 C53 1.393(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.388(6) . ?
C52 H52 0.9500 . ?
C52 C54 1.418(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.392(7) . ?
C54 C55 1.503(6) . ?
C55 C56 1.495(7) . ?
C55 C62 1.356(6) . ?
C56 C57 1.397(7) . ?
C56 C58 1.397(7) . ?
C57 H57 0.9500 . ?
C57 C59 1.372(7) . ?
C58 H58 0.9500 . ?
C58 C61 1.387(7) . ?
C59 H59 0.9500 . ?
C59 C60 1.394(8) . ?
C60 H60 0.9500 . ?
C60 C61 1.378(8) . ?
C61 H61 0.9500 . ?
C62 C63 1.488(7) . ?
C62 C69 1.508(6) . ?
C63 C64 1.388(7) . ?
C63 C65 1.403(7) . ?
C64 H64 0.9500 . ?
C64 C66 1.383(7) . ?
C65 H65 0.9500 . ?
C65 C67 1.383(7) . ?
C66 H66 0.9500 . ?
C66 C68 1.386(7) . ?
C67 H67 0.9500 . ?
C67 C68 1.371(7) . ?
C68 H68 0.9500 . ?
C69 C70 1.393(7) . ?
C69 C71 1.420(7) . ?
C70 H70 0.9500 . ?
C70 C73 1.386(7) . ?
C71 H71 0.9500 . ?
C71 C72 1.370(7) . ?
C72 H72 0.9500 . ?
C72 C74 1.381(8) . ?
C73 H73 0.9500 . ?
C73 C74 1.384(8) . ?
C74 H74 0.9500 . ?

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 C2 91.7(2) . . ?
C4 S2 C3 90.1(2) . . ?
C6 S3 C1 91.4(2) . . ?
C48 O1 C47 116.2(4) . . ?
C15 O2 C13 117.1(4) . . ?
C2 C1 S3 137.1(4) . . ?
C4 C1 S3 110.6(3) . . ?
C4 C1 C2 112.3(4) . . ?
C1 C2 S1 137.7(4) . . ?
C3 C2 S1 110.7(3) . . ?
C3 C2 C1 111.6(4) . . ?
C2 C3 S2 113.3(3) . . ?
C8 C3 S2 132.0(4) . . ?
C8 C3 C2 114.6(4) . . ?
C1 C4 S2 112.7(3) . . ?
C5 C4 S2 132.3(4) . . ?
C5 C4 C1 115.0(4) . . ?
C6 C5 C4 110.2(4) . . ?
C42 C5 C4 123.1(4) . . ?
C42 C5 C6 126.6(4) . . ?
C5 C6 S3 112.7(3) . . ?
C49 C6 S3 118.2(3) . . ?
C49 C6 C5 129.0(4) . . ?
C8 C7 S1 112.8(3) . . ?
C16 C7 S1 119.1(3) . . ?
C16 C7 C8 128.1(4) . . ?
C7 C8 C3 110.1(4) . . ?
C9 C8 C3 122.8(4) . . ?
C9 C8 C7 127.1(4) . . ?
C10 C9 C8 121.7(4) . . ?
C11 C9 C8 120.2(4) . . ?
C11 C9 C10 118.1(4) . . ?
H10 C10 C9 119.3(3) . . ?
C12 C10 C9 121.4(4) . . ?
C12 C10 H10 119.3(3) . . ?
H11 C11 C9 119.6(3) . . ?
C14 C11 C9 120.8(4) . . ?
C14 C11 H11 119.6(3) . . ?
H12 C12 C10 120.0(3) . . ?
C13 C12 C10 120.0(4) . . ?
C13 C12 H12 120.0(3) . . ?
C12 C13 O2 124.6(4) . . ?
C14 C13 O2 116.5(4) . . ?
C14 C13 C12 119.0(4) . . ?
C13 C14 C11 120.7(5) . . ?
H14 C14 C11 119.7(3) . . ?
H14 C14 C13 119.7(3) . . ?
H15a C15 O2 109.5 . . ?
H15b C15 O2 109.5 . . ?
H15b C15 H15a 109.5 . . ?
H15c C15 O2 109.5 . . ?
H15c C15 H15a 109.5 . . ?
H15c C15 H15b 109.5 . . ?
C17 C16 C7 119.5(4) . . ?
C18 C16 C7 122.1(4) . . ?
C18 C16 C17 118.4(4) . . ?
H17 C17 C16 120.0(3) . . ?
C19 C17 C16 120.0(4) . . ?
C19 C17 H17 120.0(3) . . ?
H18 C18 C16 119.7(3) . . ?
C20 C18 C16 120.7(4) . . ?
C20 C18 H18 119.7(3) . . ?
H19 C19 C17 119.0(3) . . ?
C21 C19 C17 122.0(4) . . ?
C21 C19 H19 119.0(3) . . ?
H20 C20 C18 119.5(3) . . ?
C21 C20 C18 120.9(4) . . ?
C21 C20 H20 119.5(3) . . ?
C20 C21 C19 117.8(4) . . ?
C22 C21 C19 120.1(4) . . ?
C22 C21 C20 122.1(4) . . ?
C23 C22 C21 122.4(4) . . ?
C36 C22 C21 115.7(4) . . ?
C36 C22 C23 121.8(4) . . ?
C24 C23 C22 122.7(4) . . ?
C30 C23 C22 121.7(4) . . ?
C30 C23 C24 115.6(4) . . ?
C25 C24 C23 120.0(4) . . ?
C29 C24 C23 121.6(5) . . ?
C29 C24 C25 118.2(5) . . ?
H25 C25 C24 119.6(3) . . ?
C26 C25 C24 120.7(5) . . ?
C26 C25 H25 119.6(3) . . ?
H26 C26 C25 119.4(3) . . ?
C27 C26 C25 121.2(6) . . ?
C27 C26 H26 119.4(4) . . ?
H27 C27 C26 120.5(4) . . ?
C28 C27 C26 119.0(6) . . ?
C28 C27 H27 120.5(4) . . ?
H28 C28 C27 120.2(4) . . ?
C29 C28 C27 119.6(6) . . ?
C29 C28 H28 120.2(4) . . ?
C28 C29 C24 121.2(6) . . ?
H29 C29 C24 119.4(3) . . ?
H29 C29 C28 119.4(4) . . ?
C31 C30 C23 120.0(4) . . ?
C32 C30 C23 120.8(5) . . ?
C32 C30 C31 119.2(5) . . ?
H31 C31 C30 119.9(3) . . ?
C33 C31 C30 120.3(5) . . ?
C33 C31 H31 119.9(4) . . ?
H32 C32 C30 119.9(3) . . ?
C34 C32 C30 120.2(6) . . ?
C34 C32 H32 119.9(4) . . ?
H33 C33 C31 119.9(4) . . ?
C35 C33 C31 120.1(6) . . ?
C35 C33 H33 119.9(4) . . ?
H34 C34 C32 119.9(4) . . ?
C35 C34 C32 120.2(6) . . ?
C35 C34 H34 119.9(3) . . ?
C34 C35 C33 119.9(5) . . ?
H35 C35 C33 120.0(4) . . ?
H35 C35 C34 120.0(3) . . ?
C37 C36 C22 120.3(4) . . ?
C38 C36 C22 121.1(4) . . ?
C38 C36 C37 118.7(5) . . ?
H37 C37 C36 119.8(3) . . ?
C39 C37 C36 120.4(5) . . ?
C39 C37 H37 119.8(3) . . ?
H38 C38 C36 119.7(3) . . ?
C40 C38 C36 120.6(4) . . ?
C40 C38 H38 119.7(3) . . ?
H39 C39 C37 119.8(3) . . ?
C41 C39 C37 120.3(5) . . ?
C41 C39 H39 119.8(3) . . ?
H40 C40 C38 120.2(3) . . ?
C41 C40 C38 119.7(5) . . ?
C41 C40 H40 120.2(3) . . ?
C40 C41 C39 120.2(5) . . ?
H41 C41 C39 119.9(3) . . ?
H41 C41 C40 119.9(3) . . ?
C43 C42 C5 120.7(4) . . ?
C45 C42 C5 122.2(4) . . ?
C45 C42 C43 117.1(4) . . ?
H43 C43 C42 119.0(3) . . ?
C44 C43 C42 121.9(4) . . ?
C44 C43 H43 119.0(3) . . ?
H44 C44 C43 120.5(3) . . ?
C47 C44 C43 118.9(5) . . ?
C47 C44 H44 120.5(3) . . ?
H45 C45 C42 119.5(3) . . ?
C46 C45 C42 121.0(5) . . ?
C46 C45 H45 119.5(3) . . ?
H46 C46 C45 119.5(3) . . ?
C47 C46 C45 121.0(5) . . ?
C47 C46 H46 119.5(3) . . ?
C44 C47 O1 124.1(5) . . ?
C46 C47 O1 116.0(4) . . ?
C46 C47 C44 119.9(5) . . ?
H48a C48 O1 109.5 . . ?
H48b C48 O1 109.5 . . ?
H48b C48 H48a 109.5 . . ?
H48c C48 O1 109.5 . . ?
H48c C48 H48a 109.5 . . ?
H48c C48 H48b 109.5 . . ?
C50 C49 C6 121.7(4) . . ?
C51 C49 C6 120.3(4) . . ?
C51 C49 C50 118.0(4) . . ?
H50 C50 C49 119.4(3) . . ?
C53 C50 C49 121.1(4) . . ?
C53 C50 H50 119.4(3) . . ?
H51 C51 C49 119.5(3) . . ?
C52 C51 C49 121.0(4) . . ?
C52 C51 H51 119.5(3) . . ?
H52 C52 C51 119.4(3) . . ?
C54 C52 C51 121.2(4) . . ?
C54 C52 H52 119.4(3) . . ?
H53 C53 C50 119.3(3) . . ?
C54 C53 C50 121.5(4) . . ?
C54 C53 H53 119.3(3) . . ?
C53 C54 C52 117.2(4) . . ?
C55 C54 C52 122.6(4) . . ?
C55 C54 C53 120.0(4) . . ?
C56 C55 C54 112.8(4) . . ?
C62 C55 C54 123.7(4) . . ?
C62 C55 C56 123.4(4) . . ?
C57 C56 C55 120.4(4) . . ?
C58 C56 C55 121.7(4) . . ?
C58 C56 C57 117.8(4) . . ?
H57 C57 C56 119.1(3) . . ?
C59 C57 C56 121.9(5) . . ?
C59 C57 H57 119.1(3) . . ?
H58 C58 C56 119.8(3) . . ?
C61 C58 C56 120.4(5) . . ?
C61 C58 H58 119.8(3) . . ?
H59 C59 C57 120.2(3) . . ?
C60 C59 C57 119.7(5) . . ?
C60 C59 H59 120.2(3) . . ?
H60 C60 C59 120.3(3) . . ?
C61 C60 C59 119.4(5) . . ?
C61 C60 H60 120.3(3) . . ?
C60 C61 C58 120.8(5) . . ?
H61 C61 C58 119.6(3) . . ?
H61 C61 C60 119.6(3) . . ?
C63 C62 C55 123.1(4) . . ?
C69 C62 C55 120.9(4) . . ?
C69 C62 C63 116.0(4) . . ?
C64 C63 C62 121.5(4) . . ?
C65 C63 C62 121.4(4) . . ?
C65 C63 C64 117.0(4) . . ?
H64 C64 C63 118.9(3) . . ?
C66 C64 C63 122.2(5) . . ?
C66 C64 H64 118.9(3) . . ?
H65 C65 C63 119.5(3) . . ?
C67 C65 C63 121.0(4) . . ?
C67 C65 H65 119.5(3) . . ?
H66 C66 C64 120.2(3) . . ?
C68 C66 C64 119.6(5) . . ?
C68 C66 H66 120.2(3) . . ?
H67 C67 C65 119.6(3) . . ?
C68 C67 C65 120.7(5) . . ?
C68 C67 H67 119.6(3) . . ?
C67 C68 C66 119.6(5) . . ?
H68 C68 C66 120.2(3) . . ?
H68 C68 C67 120.2(3) . . ?
C70 C69 C62 121.3(4) . . ?
C71 C69 C62 121.3(4) . . ?
C71 C69 C70 117.4(4) . . ?
H70 C70 C69 119.2(3) . . ?
C73 C70 C69 121.6(5) . . ?
C73 C70 H70 119.2(3) . . ?
H71 C71 C69 119.9(3) . . ?
C72 C71 C69 120.2(5) . . ?
C72 C71 H71 119.9(3) . . ?
H72 C72 C71 119.2(3) . . ?
C74 C72 C71 121.5(5) . . ?
C74 C72 H72 119.2(3) . . ?
H73 C73 C70 120.0(3) . . ?
C74 C73 C70 120.0(5) . . ?
C74 C73 H73 120.0(3) . . ?
C73 C74 C72 119.3(5) . . ?
H74 C74 C72 120.4(3) . . ?
H74 C74 C73 120.4(3) . . ?

_olex2_exptl_crystal_mounting_method cryomount
_olex2_submission_original_sample_id DTTCPE
_olex2_submission_special_instructions 'No special instructions were received'
