# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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. 
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data_190510dyf_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2039294'
loop_
_audit_author_name
_audit_author_address
IDT-H
; The Cambridge Crystallographic Data Centre
China
;
_audit_update_record             
;
2020-10-19 deposited with the CCDC.	2021-01-10 downloaded from the CCDC.
;
_audit_creation_date             2019-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C29 H32 O2 S)'
_chemical_formula_sum            'C58 H64 O4 S2'
_chemical_formula_weight         889.21
_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 0.0148 0.0070 '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'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2924 0.4247 '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                   11.528(7)
_cell_length_b                   13.982(9)
_cell_length_c                   16.137(10)
_cell_angle_alpha                94.882(16)
_cell_angle_beta                 99.758(15)
_cell_angle_gamma                103.958(13)
_cell_volume                     2466(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1524
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      49.29
_cell_measurement_theta_min      7.49
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.958
_exptl_absorpt_coefficient_mu    0.864
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1253 before and 0.0675 after correction. The Ratio of minimum to maximum transmission is 0.4353. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.003
_exptl_crystal_size_min          0.002
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1503
_diffrn_reflns_av_unetI/netI     0.2313
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19310
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.729
_diffrn_reflns_theta_min         3.505
_diffrn_ambient_temperature      169.96
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2718
_reflns_number_total             8857
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     581
_refine_ls_number_reflns         8857
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.3081
_refine_ls_R_factor_gt           0.1366
_refine_ls_restrained_S_all      0.989
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2801
_refine_ls_wR_factor_ref         0.3687
_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. Restrained distances
 C58-C57 = C57-C56 = C56-C55 = C55-C54 = C52-C51 = C51-C50
 1.53 with sigma of 0.01
3. Rigid bond restraints
 C28, C29, C51, C52
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
C56 \\sim C57 \\sim C58 \\sim C55: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
 C28(H28A,H28B), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B),
  C51(H51A,H51B), C53(H53A,H53B), C54(H54A,H54B), C55(H55A,H55B), C56(H56A,
 H56B), C57(H57A,H57B)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C16(H16), C32(H32), C33(H33),
 C34(H34), C35(H35), C40(H40), C44(H44)
5.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C29(H29A,H29B,H29C), C52(H52A,H52B,H52C), C58(H58A,H58B,
 H58C)
;
_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 0.3665(2) 0.3862(2) 0.23816(15) 0.0828(9) Uani 1 1 d . . . . .
O1 O 0.2445(7) 0.3310(6) 0.0644(4) 0.096(2) Uani 1 1 d . . . . .
O2 O 0.5303(7) 0.1379(6) 0.1101(4) 0.087(2) Uani 1 1 d . . . . .
C1 C 0.3048(10) 0.2693(9) 0.0561(6) 0.083(3) Uani 1 1 d . . . . .
C2 C 0.2856(10) 0.1971(9) -0.0229(6) 0.078(3) Uani 1 1 d . . . . .
C3 C 0.2025(11) 0.1830(9) -0.0978(7) 0.098(4) Uani 1 1 d . . . . .
H3 H 0.146554 0.222734 -0.107621 0.117 Uiso 1 1 calc R . . . .
C4 C 0.2055(15) 0.1062(12) -0.1592(7) 0.126(5) Uani 1 1 d . . . . .
H4 H 0.148267 0.091964 -0.211270 0.151 Uiso 1 1 calc R . . . .
C5 C 0.2910(14) 0.0506(12) -0.1450(8) 0.116(5) Uani 1 1 d . . . . .
H5 H 0.292662 0.001217 -0.188670 0.140 Uiso 1 1 calc R . . . .
C6 C 0.3711(12) 0.0652(9) -0.0709(7) 0.100(4) Uani 1 1 d . . . . .
H6 H 0.426833 0.025219 -0.061358 0.121 Uiso 1 1 calc R . . . .
C7 C 0.3703(10) 0.1402(9) -0.0086(6) 0.081(3) Uani 1 1 d . . . . .
C8 C 0.4443(11) 0.1705(8) 0.0768(6) 0.078(3) Uani 1 1 d . . . . .
C9 C 0.4011(9) 0.2516(7) 0.1184(6) 0.069(3) Uani 1 1 d . . . . .
C10 C 0.4372(9) 0.2968(7) 0.1994(6) 0.066(3) Uani 1 1 d . . . . .
C11 C 0.5304(9) 0.2846(7) 0.2640(6) 0.072(3) Uani 1 1 d . . . . .
H11 H 0.579596 0.240333 0.255730 0.086 Uiso 1 1 calc R . . . .
C12 C 0.5431(9) 0.3441(8) 0.3413(6) 0.073(3) Uani 1 1 d . . . . .
C13 C 0.4576(8) 0.4016(8) 0.3364(5) 0.073(3) Uani 1 1 d . . . . .
C14 C 0.4694(9) 0.4554(8) 0.4154(6) 0.071(3) Uani 1 1 d . . . . .
C15 C 0.5646(9) 0.4339(8) 0.4736(6) 0.076(3) Uani 1 1 d . . . . .
C16 C 0.5978(9) 0.4761(8) 0.5575(6) 0.076(3) Uani 1 1 d . . . . .
H16 H 0.661337 0.461037 0.595630 0.092 Uiso 1 1 calc R . . . .
C17 C 0.6263(9) 0.3629(7) 0.4338(5) 0.070(3) Uani 1 1 d . . . . .
C18 C 0.7552(8) 0.4000(7) 0.4324(6) 0.071(3) Uani 1 1 d . . . . .
H18A H 0.784192 0.344689 0.408160 0.085 Uiso 1 1 calc R . . . .
H18B H 0.800485 0.420475 0.491633 0.085 Uiso 1 1 calc R . . . .
C19 C 0.7870(9) 0.4864(8) 0.3829(6) 0.075(3) Uani 1 1 d . . . . .
H19A H 0.745595 0.537028 0.400055 0.090 Uiso 1 1 calc R . . . .
H19B H 0.754042 0.462621 0.321917 0.090 Uiso 1 1 calc R . . . .
C20 C 0.9256(8) 0.5373(8) 0.3942(5) 0.075(3) Uani 1 1 d . . . . .
H20A H 0.954795 0.575417 0.451651 0.090 Uiso 1 1 calc R . . . .
H20B H 0.970011 0.485242 0.390233 0.090 Uiso 1 1 calc R . . . .
C21 C 0.9559(10) 0.6063(8) 0.3298(6) 0.082(3) Uani 1 1 d . . . . .
H21A H 0.904397 0.653684 0.329668 0.098 Uiso 1 1 calc R . . . .
H21B H 0.933735 0.566607 0.272954 0.098 Uiso 1 1 calc R . . . .
C22 C 1.0883(10) 0.6654(9) 0.3435(7) 0.097(4) Uani 1 1 d . . . . .
H22A H 1.107965 0.713375 0.395889 0.117 Uiso 1 1 calc R . . . .
H22B H 1.141512 0.619555 0.351447 0.117 Uiso 1 1 calc R . . . .
C23 C 1.1144(12) 0.7213(11) 0.2695(7) 0.133(5) Uani 1 1 d . . . . .
H23A H 1.094056 0.674101 0.217428 0.199 Uiso 1 1 calc GR . . . .
H23B H 1.201029 0.756580 0.279876 0.199 Uiso 1 1 calc GR . . . .
H23C H 1.065012 0.769224 0.263338 0.199 Uiso 1 1 calc GR . . . .
C24 C 0.5953(9) 0.2628(8) 0.4716(6) 0.085(3) Uani 1 1 d . . . . .
H24A H 0.621779 0.212818 0.437484 0.102 Uiso 1 1 calc R . . . .
H24B H 0.644306 0.272877 0.529827 0.102 Uiso 1 1 calc R . . . .
C25 C 0.4606(11) 0.2192(9) 0.4758(8) 0.108(4) Uani 1 1 d . . . . .
H25A H 0.434075 0.271139 0.507595 0.129 Uiso 1 1 calc R . . . .
H25B H 0.412936 0.207785 0.417126 0.129 Uiso 1 1 calc R . . . .
C26 C 0.4245(14) 0.1265(10) 0.5137(8) 0.119(5) Uani 1 1 d . . . . .
H26A H 0.426462 0.069646 0.473457 0.143 Uiso 1 1 calc R . . . .
H26B H 0.339521 0.117097 0.521999 0.143 Uiso 1 1 calc R . . . .
C27 C 0.5058(16) 0.1260(11) 0.5980(10) 0.150(6) Uani 1 1 d . . . . .
H27A H 0.519959 0.190411 0.633777 0.180 Uiso 1 1 calc R . . . .
H27B H 0.585736 0.118530 0.587983 0.180 Uiso 1 1 calc R . . . .
C28 C 0.4497(17) 0.0415(13) 0.6456(10) 0.163(7) Uani 1 1 d . U . . .
H28A H 0.375034 0.053533 0.662104 0.195 Uiso 1 1 calc R . . . .
H28B H 0.426050 -0.022146 0.607327 0.195 Uiso 1 1 calc R . . . .
C29 C 0.5382(16) 0.0336(13) 0.7245(10) 0.173(7) Uani 1 1 d . U . . .
H29A H 0.612564 0.022340 0.708414 0.260 Uiso 1 1 calc GR . . . .
H29B H 0.500283 -0.022115 0.752309 0.260 Uiso 1 1 calc GR . . . .
H29C H 0.558826 0.095411 0.763700 0.260 Uiso 1 1 calc GR . . . .
S2 S 0.9296(2) 0.6079(2) 0.76264(15) 0.0798(9) Uani 1 1 d . . . . .
O3 O 0.8347(7) 0.6620(6) 0.6044(4) 0.094(2) Uani 1 1 d . . . . .
O4 O 1.2436(8) 0.8544(6) 0.6801(4) 0.086(2) Uani 1 1 d . . . . .
C30 C 0.9323(12) 0.7210(9) 0.6035(6) 0.079(3) Uani 1 1 d . . . . .
C31 C 0.9580(11) 0.7869(8) 0.5395(6) 0.079(3) Uani 1 1 d . . . . .
C32 C 0.8794(11) 0.7964(9) 0.4657(7) 0.096(4) Uani 1 1 d . . . . .
H32 H 0.796712 0.758721 0.450987 0.115 Uiso 1 1 calc R . . . .
C33 C 0.9326(15) 0.8669(10) 0.4140(8) 0.109(4) Uani 1 1 d . . . . .
H33 H 0.882686 0.876334 0.363762 0.131 Uiso 1 1 calc R . . . .
C34 C 1.0526(15) 0.9213(11) 0.4341(8) 0.112(4) Uani 1 1 d . . . . .
H34 H 1.083477 0.966741 0.397588 0.135 Uiso 1 1 calc R . . . .
C35 C 1.1309(11) 0.9101(9) 0.5091(7) 0.096(4) Uani 1 1 d . . . . .
H35 H 1.214355 0.946061 0.523448 0.116 Uiso 1 1 calc R . . . .
C36 C 1.0777(11) 0.8429(9) 0.5606(6) 0.083(3) Uani 1 1 d . . . . .
C37 C 1.1379(11) 0.8182(9) 0.6431(6) 0.079(3) Uani 1 1 d . . . . .
C38 C 1.0418(10) 0.7423(8) 0.6697(6) 0.070(3) Uani 1 1 d . . . . .
C39 C 1.0549(9) 0.7009(7) 0.7419(6) 0.065(3) Uani 1 1 d . . . . .
C40 C 1.1580(10) 0.7122(8) 0.8072(6) 0.079(3) Uani 1 1 d . . . . .
H40 H 1.235867 0.754541 0.806746 0.095 Uiso 1 1 calc R . . . .
C41 C 1.1345(9) 0.6551(8) 0.8721(6) 0.073(3) Uani 1 1 d . . . . .
C42 C 1.0173(9) 0.5968(9) 0.8581(5) 0.078(3) Uani 1 1 d . . . . .
C43 C 0.9935(9) 0.5434(8) 0.9252(6) 0.073(3) Uani 1 1 d . . . . .
C44 C 0.8868(9) 0.4734(8) 0.9376(6) 0.079(3) Uani 1 1 d . . . . .
H44 H 0.813708 0.456624 0.895951 0.095 Uiso 1 1 calc R . . . .
C45 C 0.8935(9) 0.4306(8) 1.0127(6) 0.071(3) Uani 1 1 d . . . . .
C46 C 0.7922(9) 0.3577(10) 1.0401(6) 0.088(4) Uani 1 1 d . . . . .
C47 C 0.7478(10) 0.2573(9) 0.9810(6) 0.090(4) Uani 1 1 d . . . . .
H47A H 0.714288 0.269985 0.923513 0.108 Uiso 1 1 calc R . . . .
H47B H 0.680200 0.214011 1.001731 0.108 Uiso 1 1 calc R . . . .
C48 C 0.8469(11) 0.1992(10) 0.9735(7) 0.106(4) Uani 1 1 d . . . . .
H48A H 0.917957 0.243549 0.957218 0.127 Uiso 1 1 calc R . . . .
H48B H 0.874947 0.179829 1.029561 0.127 Uiso 1 1 calc R . . . .
C49 C 0.8002(12) 0.1094(11) 0.9104(8) 0.121(5) Uani 1 1 d . . . . .
H49A H 0.781966 0.131097 0.853933 0.145 Uiso 1 1 calc R . . . .
H49B H 0.721818 0.071630 0.922551 0.145 Uiso 1 1 calc R . . . .
C50 C 0.8800(13) 0.0380(12) 0.9042(9) 0.147(6) Uani 1 1 d D . . . .
H50A H 0.889164 0.008813 0.957920 0.176 Uiso 1 1 calc R . . . .
H50B H 0.961977 0.076819 0.899185 0.176 Uiso 1 1 calc R . . . .
C51 C 0.8349(15) -0.0469(11) 0.8309(10) 0.172(7) Uani 1 1 d D U . . .
H51A H 0.755157 -0.088764 0.837219 0.206 Uiso 1 1 calc R . . . .
H51B H 0.822150 -0.018654 0.776862 0.206 Uiso 1 1 calc R . . . .
C52 C 0.9225(17) -0.1117(13) 0.8264(15) 0.234(11) Uani 1 1 d D U . . .
H52A H 0.918518 -0.136271 0.766977 0.351 Uiso 1 1 calc GR . . . .
H52B H 0.899976 -0.168134 0.857751 0.351 Uiso 1 1 calc GR . . . .
H52C H 1.005657 -0.072500 0.851505 0.351 Uiso 1 1 calc GR . . . .
C53 C 0.6851(9) 0.4019(8) 1.0506(6) 0.080(3) Uani 1 1 d . . . . .
H53A H 0.650291 0.418139 0.994753 0.096 Uiso 1 1 calc R . . . .
H53B H 0.621070 0.350157 1.067085 0.096 Uiso 1 1 calc R . . . .
C54 C 0.7151(9) 0.4947(9) 1.1153(6) 0.087(3) Uani 1 1 d D . . . .
H54A H 0.783805 0.544853 1.101985 0.105 Uiso 1 1 calc R . . . .
H54B H 0.742210 0.477370 1.172312 0.105 Uiso 1 1 calc R . . . .
C55 C 0.6081(9) 0.5405(9) 1.1174(6) 0.109(4) Uani 1 1 d D U . . .
H55A H 0.534349 0.487755 1.119538 0.131 Uiso 1 1 calc R . . . .
H55B H 0.591660 0.570902 1.064890 0.131 Uiso 1 1 calc R . . . .
C56 C 0.6351(10) 0.6195(9) 1.1943(6) 0.120(4) Uani 1 1 d D U . . .
H56A H 0.718260 0.662792 1.198521 0.143 Uiso 1 1 calc R . . . .
H56B H 0.635254 0.585854 1.245852 0.143 Uiso 1 1 calc R . . . .
C57 C 0.5466(12) 0.6855(11) 1.1940(8) 0.142(4) Uani 1 1 d D U . . .
H57A H 0.589704 0.748854 1.230572 0.171 Uiso 1 1 calc R . . . .
H57B H 0.525863 0.701298 1.135545 0.171 Uiso 1 1 calc R . . . .
C58 C 0.4324(15) 0.6448(14) 1.2223(11) 0.203(6) Uani 1 1 d D U . . .
H58A H 0.371035 0.678361 1.199051 0.304 Uiso 1 1 calc GR . . . .
H58B H 0.446677 0.655605 1.284431 0.304 Uiso 1 1 calc GR . . . .
H58C H 0.403083 0.573412 1.202437 0.304 Uiso 1 1 calc GR . . . .


_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 C10 1.775(9) . ?
S1 C13 1.713(9) . ?
O1 C1 1.243(12) . ?
O2 C8 1.249(11) . ?
C1 C2 1.507(14) . ?
C1 C9 1.450(14) . ?
C2 C3 1.376(14) . ?
C2 C7 1.403(14) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(16) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.349(16) . ?
C6 H6 0.9500 . ?
C6 C7 1.393(14) . ?
C7 C8 1.461(14) . ?
C8 C9 1.497(13) . ?
C9 C10 1.352(12) . ?
C10 C11 1.417(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.405(12) . ?
C12 C13 1.411(12) . ?
C12 C17 1.595(13) . ?
C13 C14 1.392(12) . ?
C14 C15 1.426(12) . ?
C14 C16 1.453(12) 2_666 ?
C15 C16 1.381(12) . ?
C15 C17 1.515(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.456(12) . ?
C17 C24 1.560(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.511(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.556(12) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.505(12) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.520(14) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.515(13) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.541(14) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.479(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.518(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.534(18) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.522(19) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
S2 C39 1.795(10) . ?
S2 C42 1.734(9) . ?
O3 C30 1.228(12) . ?
O4 C37 1.226(12) . ?
C30 C31 1.461(13) . ?
C30 C38 1.459(14) . ?
C31 C32 1.406(14) . ?
C31 C36 1.382(15) . ?
C32 H32 0.9500 . ?
C32 C33 1.437(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.377(17) . ?
C34 H34 0.9500 . ?
C34 C35 1.427(15) . ?
C35 H35 0.9500 . ?
C35 C36 1.406(13) . ?
C36 C37 1.501(14) . ?
C37 C38 1.487(14) . ?
C38 C39 1.345(12) . ?
C39 C40 1.416(13) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(12) . ?
C41 C42 1.369(13) . ?
C41 C46 1.570(13) 2_767 ?
C42 C43 1.395(11) . ?
C43 C44 1.430(13) . ?
C43 C45 1.450(13) 2_767 ?
C44 H44 0.9500 . ?
C44 C45 1.396(12) . ?
C45 C46 1.508(13) . ?
C46 C47 1.551(15) . ?
C46 C53 1.535(13) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.567(13) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.475(16) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.520(17) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.528(9) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.517(9) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.525(14) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C55 1.525(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C56 1.526(9) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.532(8) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.467(9) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 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
C13 S1 C10 91.1(5) . . ?
O1 C1 C2 124.1(11) . . ?
O1 C1 C9 127.6(10) . . ?
C9 C1 C2 108.2(10) . . ?
C3 C2 C1 130.0(11) . . ?
C3 C2 C7 122.4(10) . . ?
C7 C2 C1 107.6(10) . . ?
C2 C3 H3 122.0 . . ?
C2 C3 C4 116.0(12) . . ?
C4 C3 H3 122.0 . . ?
C3 C4 H4 119.3 . . ?
C5 C4 C3 121.4(13) . . ?
C5 C4 H4 119.3 . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.7(13) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 120.8 . . ?
C5 C6 C7 118.4(12) . . ?
C7 C6 H6 120.8 . . ?
C2 C7 C8 110.0(10) . . ?
C6 C7 C2 120.1(11) . . ?
C6 C7 C8 129.8(11) . . ?
O2 C8 C7 127.5(10) . . ?
O2 C8 C9 124.9(10) . . ?
C7 C8 C9 107.6(10) . . ?
C1 C9 C8 106.5(9) . . ?
C10 C9 C1 125.2(9) . . ?
C10 C9 C8 128.2(10) . . ?
C9 C10 S1 120.9(8) . . ?
C9 C10 C11 129.0(8) . . ?
C11 C10 S1 110.2(7) . . ?
C10 C11 H11 123.2 . . ?
C12 C11 C10 113.6(8) . . ?
C12 C11 H11 123.2 . . ?
C11 C12 C13 111.5(9) . . ?
C11 C12 C17 137.3(9) . . ?
C13 C12 C17 111.2(7) . . ?
C12 C13 S1 113.6(7) . . ?
C14 C13 S1 136.9(8) . . ?
C14 C13 C12 109.5(9) . . ?
C13 C14 C15 109.0(8) . . ?
C13 C14 C16 130.2(10) . 2_666 ?
C15 C14 C16 120.8(8) . 2_666 ?
C14 C15 C17 113.4(8) . . ?
C16 C15 C14 122.6(8) . . ?
C16 C15 C17 124.0(9) . . ?
C14 C16 H16 121.7 2_666 . ?
C15 C16 C14 116.6(9) . 2_666 ?
C15 C16 H16 121.7 . . ?
C15 C17 C12 96.8(7) . . ?
C15 C17 C24 108.8(6) . . ?
C18 C17 C12 112.2(6) . . ?
C18 C17 C15 117.4(9) . . ?
C18 C17 C24 113.6(8) . . ?
C24 C17 C12 106.5(8) . . ?
C17 C18 H18A 108.4 . . ?
C17 C18 H18B 108.4 . . ?
C17 C18 C19 115.6(8) . . ?
H18A C18 H18B 107.4 . . ?
C19 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C18 C19 H19A 108.4 . . ?
C18 C19 H19B 108.4 . . ?
C18 C19 C20 115.3(8) . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 H19A 108.4 . . ?
C20 C19 H19B 108.4 . . ?
C19 C20 H20A 108.8 . . ?
C19 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 C19 113.7(8) . . ?
C21 C20 H20A 108.8 . . ?
C21 C20 H20B 108.8 . . ?
C20 C21 H21A 108.4 . . ?
C20 C21 H21B 108.4 . . ?
C20 C21 C22 115.5(9) . . ?
H21A C21 H21B 107.5 . . ?
C22 C21 H21A 108.4 . . ?
C22 C21 H21B 108.4 . . ?
C21 C22 H22A 109.2 . . ?
C21 C22 H22B 109.2 . . ?
H22A C22 H22B 107.9 . . ?
C23 C22 C21 111.9(10) . . ?
C23 C22 H22A 109.2 . . ?
C23 C22 H22B 109.2 . . ?
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 . . ?
C17 C24 H24A 108.1 . . ?
C17 C24 H24B 108.1 . . ?
H24A C24 H24B 107.3 . . ?
C25 C24 C17 116.6(9) . . ?
C25 C24 H24A 108.1 . . ?
C25 C24 H24B 108.1 . . ?
C24 C25 H25A 107.3 . . ?
C24 C25 H25B 107.3 . . ?
H25A C25 H25B 106.9 . . ?
C26 C25 C24 119.9(11) . . ?
C26 C25 H25A 107.3 . . ?
C26 C25 H25B 107.3 . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
C25 C26 C27 113.5(13) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
C26 C27 C28 112.1(14) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.2 . . ?
C28 C27 H27B 109.2 . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C29 C28 C27 111.7(16) . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C42 S2 C39 90.3(5) . . ?
O3 C30 C31 126.6(11) . . ?
O3 C30 C38 125.6(9) . . ?
C38 C30 C31 107.7(10) . . ?
C32 C31 C30 128.7(12) . . ?
C36 C31 C30 109.8(10) . . ?
C36 C31 C32 121.6(10) . . ?
C31 C32 H32 122.2 . . ?
C31 C32 C33 115.5(12) . . ?
C33 C32 H32 122.2 . . ?
C32 C33 H33 118.5 . . ?
C34 C33 C32 122.9(13) . . ?
C34 C33 H33 118.5 . . ?
C33 C34 H34 119.7 . . ?
C33 C34 C35 120.6(12) . . ?
C35 C34 H34 119.7 . . ?
C34 C35 H35 121.9 . . ?
C36 C35 C34 116.2(12) . . ?
C36 C35 H35 121.9 . . ?
C31 C36 C35 123.1(11) . . ?
C31 C36 C37 109.5(10) . . ?
C35 C36 C37 127.4(12) . . ?
O4 C37 C36 126.7(11) . . ?
O4 C37 C38 128.0(10) . . ?
C38 C37 C36 105.3(10) . . ?
C30 C38 C37 107.6(9) . . ?
C39 C38 C30 126.7(9) . . ?
C39 C38 C37 125.6(10) . . ?
C38 C39 S2 119.6(8) . . ?
C38 C39 C40 131.0(9) . . ?
C40 C39 S2 109.3(7) . . ?
C39 C40 H40 123.2 . . ?
C41 C40 C39 113.6(9) . . ?
C41 C40 H40 123.2 . . ?
C40 C41 C46 136.1(10) . 2_767 ?
C42 C41 C40 113.3(9) . . ?
C42 C41 C46 110.6(8) . 2_767 ?
C41 C42 S2 113.5(7) . . ?
C41 C42 C43 112.7(9) . . ?
C43 C42 S2 133.8(9) . . ?
C42 C43 C44 132.1(10) . . ?
C42 C43 C45 105.8(9) . 2_767 ?
C44 C43 C45 122.1(8) . 2_767 ?
C43 C44 H44 121.0 . . ?
C45 C44 C43 117.9(9) . . ?
C45 C44 H44 121.0 . . ?
C43 C45 C46 112.9(8) 2_767 . ?
C44 C45 C43 120.0(9) . 2_767 ?
C44 C45 C46 127.0(10) . . ?
C45 C46 C41 97.9(8) . 2_767 ?
C45 C46 C47 112.7(7) . . ?
C45 C46 C53 112.3(10) . . ?
C47 C46 C41 110.5(9) . 2_767 ?
C53 C46 C41 111.8(7) . 2_767 ?
C53 C46 C47 111.0(9) . . ?
C46 C47 H47A 108.4 . . ?
C46 C47 H47B 108.4 . . ?
C46 C47 C48 115.6(10) . . ?
H47A C47 H47B 107.4 . . ?
C48 C47 H47A 108.4 . . ?
C48 C47 H47B 108.4 . . ?
C47 C48 H48A 109.2 . . ?
C47 C48 H48B 109.2 . . ?
H48A C48 H48B 107.9 . . ?
C49 C48 C47 112.1(11) . . ?
C49 C48 H48A 109.2 . . ?
C49 C48 H48B 109.2 . . ?
C48 C49 H49A 107.7 . . ?
C48 C49 H49B 107.7 . . ?
C48 C49 C50 118.3(12) . . ?
H49A C49 H49B 107.1 . . ?
C50 C49 H49A 107.7 . . ?
C50 C49 H49B 107.7 . . ?
C49 C50 H50A 108.2 . . ?
C49 C50 H50B 108.2 . . ?
C49 C50 C51 116.3(12) . . ?
H50A C50 H50B 107.4 . . ?
C51 C50 H50A 108.2 . . ?
C51 C50 H50B 108.2 . . ?
C50 C51 H51A 109.0 . . ?
C50 C51 H51B 109.0 . . ?
H51A C51 H51B 107.8 . . ?
C52 C51 C50 113.1(15) . . ?
C52 C51 H51A 109.0 . . ?
C52 C51 H51B 109.0 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C46 C53 H53A 108.3 . . ?
C46 C53 H53B 108.3 . . ?
H53A C53 H53B 107.4 . . ?
C54 C53 C46 115.8(9) . . ?
C54 C53 H53A 108.3 . . ?
C54 C53 H53B 108.3 . . ?
C53 C54 H54A 108.9 . . ?
C53 C54 H54B 108.9 . . ?
C53 C54 C55 113.5(9) . . ?
H54A C54 H54B 107.7 . . ?
C55 C54 H54A 108.9 . . ?
C55 C54 H54B 108.9 . . ?
C54 C55 H55A 109.4 . . ?
C54 C55 H55B 109.4 . . ?
C54 C55 C56 111.0(9) . . ?
H55A C55 H55B 108.0 . . ?
C56 C55 H55A 109.4 . . ?
C56 C55 H55B 109.4 . . ?
C55 C56 H56A 108.3 . . ?
C55 C56 H56B 108.3 . . ?
C55 C56 C57 115.8(10) . . ?
H56A C56 H56B 107.4 . . ?
C57 C56 H56A 108.3 . . ?
C57 C56 H56B 108.3 . . ?
C56 C57 H57A 108.1 . . ?
C56 C57 H57B 108.1 . . ?
H57A C57 H57B 107.3 . . ?
C58 C57 C56 116.8(12) . . ?
C58 C57 H57A 108.1 . . ?
C58 C57 H57B 108.1 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
