# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

####################################################################### 
# 
# 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_2022032904_0m
_database_code_depnum_ccdc_archive 'CCDC 2222675'
loop_
_audit_author_name
_audit_author_address
'xinyuan wang'
;ZheJiang Normal University
China
;
_audit_update_record             
;
2022-11-28 deposited with the CCDC.	2023-01-31 downloaded from the CCDC.
;
_audit_creation_date             2022-03-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H28 N2 O5 S2'
_chemical_formula_sum            'C26 H28 N2 O5 S2'
_chemical_formula_weight         512.62
_chemical_absolute_configuration unk
_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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   11.3455(3)
_cell_length_b                   19.4855(4)
_cell_length_c                   12.0067(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.6140(10)
_cell_angle_gamma                90
_cell_volume                     2630.95(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6954
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      27.28
_cell_measurement_theta_min      2.55
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.241
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6781
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0782 before and 0.0584 after correction.
The Ratio of minimum to maximum transmission is 0.9095.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27597
_diffrn_reflns_point_group_measured_fraction_full 0.951
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.546
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_full    0.901
_reflns_Friedel_fraction_max     0.864
_reflns_number_gt                7384
_reflns_number_total             11272
_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         0.154
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.033
_refine_ls_abs_structure_details 
;
 Flack x determined using 2449 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         11272
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0471
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0401P)²+0.1881P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1130
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C13(H13), C34(H34), C35(H35)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C52(H52), N3(H3A), C27(H27), C28(H28), C29(H29),
 C31(H31), C32(H32), C38(H38), C39(H39), C40(H40), C41(H41), C47(H47), C48(H48),
  C49(H49), C50(H50)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,
 H45B,H45C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.06849(10) 0.66995(5) 0.19958(9) 0.0614(3) Uani 1 1 d . . . . .
S2 S 0.30122(11) 0.36144(7) 0.19698(12) 0.0744(4) Uani 1 1 d . . . . .
O1 O 0.3569(4) 0.3324(2) 0.1075(4) 0.1062(13) Uani 1 1 d . . . . .
O2 O 0.3629(3) 0.3664(2) 0.3085(3) 0.1003(13) Uani 1 1 d . . . . .
O3 O 0.1484(3) 0.69442(17) 0.1265(3) 0.0823(10) Uani 1 1 d . . . . .
O4 O -0.0557(3) 0.6718(2) 0.1614(3) 0.0929(11) Uani 1 1 d . . . . .
O5 O 0.4363(3) 0.5121(2) 0.3083(3) 0.0793(9) Uani 1 1 d . . . . .
N1 N 0.2690(3) 0.44170(19) 0.1587(3) 0.0596(8) Uani 1 1 d . . . . .
N2 N 0.1036(3) 0.59018(18) 0.2314(3) 0.0532(8) Uani 1 1 d . . . . .
C1 C -0.1591(7) 0.2123(4) 0.2248(8) 0.151(3) Uani 1 1 d . . . . .
H1A H -0.143063 0.169917 0.264754 0.226 Uiso 1 1 calc R U . . .
H1B H -0.197869 0.202794 0.150347 0.226 Uiso 1 1 calc R U . . .
H1C H -0.209788 0.240411 0.263729 0.226 Uiso 1 1 calc R U . . .
C2 C 0.0175(6) 0.2420(3) 0.1263(5) 0.0882(17) Uani 1 1 d . . . . .
H2A H -0.013629 0.212998 0.068251 0.106 Uiso 1 1 calc R U . . .
C3 C 0.1214(5) 0.2754(2) 0.1183(4) 0.0752(13) Uani 1 1 d . . . . .
H3 H 0.160278 0.269412 0.055538 0.090 Uiso 1 1 calc R U . . .
C4 C -0.0430(5) 0.2497(3) 0.2176(6) 0.0921(17) Uani 1 1 d . . . . .
C5 C 0.0052(6) 0.2925(3) 0.3051(5) 0.0864(16) Uani 1 1 d . . . . .
H5 H -0.033530 0.298062 0.368140 0.104 Uiso 1 1 calc R U . . .
C6 C 0.1785(5) 0.4196(3) -0.0441(4) 0.0756(14) Uani 1 1 d . . . . .
H6 H 0.215510 0.377442 -0.050489 0.091 Uiso 1 1 calc R U . . .
C7 C 0.1017(5) 0.4470(3) -0.1323(4) 0.0861(16) Uani 1 1 d . . . . .
H7 H 0.086320 0.422044 -0.198643 0.103 Uiso 1 1 calc R U . . .
C8 C 0.0482(6) 0.5088(4) -0.1256(4) 0.0889(17) Uani 1 1 d . . . . .
H8 H -0.003045 0.525490 -0.186428 0.107 Uiso 1 1 calc R U . . .
C9 C 0.0704(4) 0.5475(3) -0.0266(4) 0.0713(13) Uani 1 1 d . . . . .
H9 H 0.034366 0.589971 -0.021031 0.086 Uiso 1 1 calc R U . . .
C10 C 0.1466(4) 0.5215(2) 0.0625(3) 0.0548(10) Uani 1 1 d . . . . .
C11 C 0.1978(4) 0.4577(2) 0.0539(3) 0.0577(11) Uani 1 1 d . . . . .
C12 C 0.1887(4) 0.5533(2) 0.1747(3) 0.0497(9) Uani 1 1 d . . . . .
H12 H 0.256416 0.583400 0.167325 0.060 Uiso 1 1 calc R U . . .
C13 C 0.2336(4) 0.4890(2) 0.2451(3) 0.0496(9) Uani 1 1 d . . . . .
H13 H 0.168550 0.468913 0.280411 0.059 Uiso 1 1 calc R U . . .
C14 C 0.3368(4) 0.5072(2) 0.3341(3) 0.0569(10) Uani 1 1 d . . . . .
C15 C 0.3128(4) 0.5219(2) 0.4506(3) 0.0567(10) Uani 1 1 d . . . . .
C16 C 0.2079(4) 0.5070(3) 0.4904(4) 0.0701(12) Uani 1 1 d . . . . .
H16 H 0.146400 0.486586 0.442835 0.084 Uiso 1 1 calc R U . . .
C17 C 0.1922(5) 0.5217(3) 0.5999(4) 0.0896(17) Uani 1 1 d . . . . .
H17 H 0.120637 0.511434 0.626073 0.107 Uiso 1 1 calc R U . . .
C18 C 0.2828(7) 0.5515(4) 0.6693(5) 0.101(2) Uani 1 1 d . . . . .
H18 H 0.273014 0.561171 0.743362 0.121 Uiso 1 1 calc R U . . .
C19 C 0.3866(7) 0.5672(4) 0.6317(5) 0.104(2) Uani 1 1 d . . . . .
H19 H 0.447052 0.587822 0.680172 0.124 Uiso 1 1 calc R U . . .
C20 C 0.4044(5) 0.5531(3) 0.5218(4) 0.0819(15) Uani 1 1 d . . . . .
H20 H 0.475966 0.564106 0.496237 0.098 Uiso 1 1 calc R U . . .
C21 C 0.0934(6) 0.7157(3) 0.3301(4) 0.0828(15) Uani 1 1 d . . . . .
C22 C 0.0482(7) 0.7886(3) 0.3035(6) 0.125(3) Uani 1 1 d . . . . .
H22A H 0.092550 0.808942 0.249254 0.188 Uiso 1 1 calc R U . . .
H22B H 0.058240 0.815571 0.371050 0.188 Uiso 1 1 calc R U . . .
H22C H -0.034529 0.787088 0.273636 0.188 Uiso 1 1 calc R U . . .
C23 C 0.0214(8) 0.6800(4) 0.4133(5) 0.128(3) Uani 1 1 d . . . . .
H23A H -0.061803 0.682196 0.385213 0.192 Uiso 1 1 calc R U . . .
H23B H 0.035494 0.702577 0.484855 0.192 Uiso 1 1 calc R U . . .
H23C H 0.045448 0.632811 0.421747 0.192 Uiso 1 1 calc R U . . .
C24 C 0.2252(7) 0.7139(4) 0.3729(6) 0.137(3) Uani 1 1 d . . . . .
H24A H 0.240672 0.741358 0.439558 0.206 Uiso 1 1 calc R U . . .
H24B H 0.269128 0.731742 0.316259 0.206 Uiso 1 1 calc R U . . .
H24C H 0.249167 0.667394 0.389869 0.206 Uiso 1 1 calc R U . . .
C51 C 0.1684(4) 0.3182(2) 0.2044(4) 0.0627(11) Uani 1 1 d . . . . .
C52 C 0.1104(5) 0.3266(2) 0.2977(4) 0.0746(14) Uani 1 1 d . . . . .
H52 H 0.142525 0.355405 0.355751 0.090 Uiso 1 1 calc R U . . .
S3 S 0.56541(11) 0.64859(6) 0.11873(10) 0.0680(3) Uani 1 1 d . . . . .
S4 S 0.81889(11) 0.44455(6) 0.51573(9) 0.0690(3) Uani 1 1 d . . . . .
O6 O 0.4437(3) 0.6657(2) 0.1277(3) 0.1116(14) Uani 1 1 d . . . . .
O7 O 0.6554(3) 0.69956(17) 0.1388(3) 0.0874(11) Uani 1 1 d . . . . .
O8 O 0.9265(3) 0.49254(17) 0.2620(3) 0.0734(9) Uani 1 1 d . . . . .
O9 O 0.8326(4) 0.39150(18) 0.4367(3) 0.0878(11) Uani 1 1 d . . . . .
O10 O 0.9137(3) 0.4614(2) 0.6024(3) 0.0918(11) Uani 1 1 d . . . . .
N3 N 0.5995(3) 0.58455(19) 0.2037(3) 0.0630(9) Uani 1 1 d . . . . .
H3A H 0.551963 0.550029 0.200401 0.076 Uiso 1 1 calc R U . . .
N4 N 0.7933(3) 0.51410(19) 0.4383(3) 0.0621(9) Uani 1 1 d . . . . .
C25 C 0.4982(6) 0.3906(3) 0.6859(6) 0.0891(16) Uani 1 1 d . . . . .
C26 C 0.3913(7) 0.3703(4) 0.7424(7) 0.134(3) Uani 1 1 d . . . . .
H26A H 0.403657 0.325298 0.774328 0.201 Uiso 1 1 calc R U . . .
H26B H 0.321351 0.370097 0.687738 0.201 Uiso 1 1 calc R U . . .
H26C H 0.381211 0.402645 0.800656 0.201 Uiso 1 1 calc R U . . .
C27 C 0.7112(6) 0.3309(3) -0.0106(5) 0.0921(17) Uani 1 1 d . . . . .
H27 H 0.689247 0.298527 -0.066357 0.111 Uiso 1 1 calc R U . . .
C28 C 0.8223(5) 0.3598(3) -0.0007(4) 0.0874(16) Uani 1 1 d . . . . .
H28 H 0.874956 0.347129 -0.050298 0.105 Uiso 1 1 calc R U . . .
C29 C 0.8562(4) 0.4069(3) 0.0815(4) 0.0693(12) Uani 1 1 d . . . . .
H29 H 0.931445 0.426578 0.087078 0.083 Uiso 1 1 calc R U . . .
C30 C 0.7782(4) 0.4260(2) 0.1574(3) 0.0535(10) Uani 1 1 d . . . . .
C31 C 0.6665(4) 0.3969(2) 0.1446(4) 0.0690(12) Uani 1 1 d . . . . .
H31 H 0.612882 0.409400 0.193260 0.083 Uiso 1 1 calc R U . . .
C32 C 0.6327(5) 0.3493(3) 0.0607(5) 0.0832(15) Uani 1 1 d . . . . .
H32 H 0.557056 0.330030 0.053161 0.100 Uiso 1 1 calc R U . . .
C33 C 0.8225(4) 0.4751(2) 0.2471(3) 0.0552(10) Uani 1 1 d . . . . .
C34 C 0.7371(4) 0.5073(2) 0.3202(3) 0.0511(9) Uani 1 1 d . . . . .
H34 H 0.664368 0.479773 0.316542 0.061 Uiso 1 1 calc R U . . .
C35 C 0.7060(4) 0.5828(2) 0.2844(3) 0.0559(10) Uani 1 1 d . . . . .
H35 H 0.772078 0.602442 0.250065 0.067 Uiso 1 1 calc R U . . .
C36 C 0.7003(4) 0.6174(2) 0.3963(4) 0.0637(12) Uani 1 1 d . . . . .
C37 C 0.7572(4) 0.5773(2) 0.4829(4) 0.0632(11) Uani 1 1 d . . . . .
C38 C 0.7737(5) 0.5998(3) 0.5930(4) 0.0840(16) Uani 1 1 d . . . . .
H38 H 0.814727 0.573475 0.650079 0.101 Uiso 1 1 calc R U . . .
C39 C 0.7270(7) 0.6627(3) 0.6143(5) 0.109(2) Uani 1 1 d . . . . .
H39 H 0.736054 0.679109 0.687727 0.130 Uiso 1 1 calc R U . . .
C40 C 0.6674(7) 0.7020(3) 0.5306(5) 0.118(2) Uani 1 1 d . . . . .
H40 H 0.635100 0.743852 0.548047 0.141 Uiso 1 1 calc R U . . .
C41 C 0.6548(6) 0.6799(3) 0.4202(5) 0.0924(17) Uani 1 1 d . . . . .
H41 H 0.616094 0.707118 0.363042 0.111 Uiso 1 1 calc R U . . .
C42 C 0.5696(5) 0.6141(2) -0.0188(4) 0.0712(13) Uani 1 1 d . . . . .
C43 C 0.6944(6) 0.5907(3) -0.0294(5) 0.0987(18) Uani 1 1 d . . . . .
H43A H 0.748376 0.628430 -0.013244 0.148 Uiso 1 1 calc R U . . .
H43B H 0.697867 0.574724 -0.104497 0.148 Uiso 1 1 calc R U . . .
H43C H 0.716267 0.554144 0.022847 0.148 Uiso 1 1 calc R U . . .
C44 C 0.5315(6) 0.6723(3) -0.1012(4) 0.0992(19) Uani 1 1 d . . . . .
H44A H 0.450109 0.684122 -0.096783 0.149 Uiso 1 1 calc R U . . .
H44B H 0.539458 0.657727 -0.176203 0.149 Uiso 1 1 calc R U . . .
H44C H 0.581075 0.711664 -0.082301 0.149 Uiso 1 1 calc R U . . .
C45 C 0.4819(6) 0.5536(3) -0.0353(5) 0.105(2) Uani 1 1 d . . . . .
H45A H 0.510386 0.516823 0.014358 0.157 Uiso 1 1 calc R U . . .
H45B H 0.475355 0.537951 -0.111665 0.157 Uiso 1 1 calc R U . . .
H45C H 0.405325 0.568246 -0.018805 0.157 Uiso 1 1 calc R U . . .
C46 C 0.6932(4) 0.4260(2) 0.5801(4) 0.0632(12) Uani 1 1 d . . . . .
C47 C 0.6954(5) 0.4377(3) 0.6931(4) 0.0793(14) Uani 1 1 d . . . . .
H47 H 0.761640 0.457658 0.734548 0.095 Uiso 1 1 calc R U . . .
C48 C 0.5937(5) 0.3968(3) 0.5191(4) 0.0773(14) Uani 1 1 d . . . . .
H48 H 0.591571 0.388807 0.442518 0.093 Uiso 1 1 calc R U . . .
C49 C 0.4978(6) 0.3797(3) 0.5730(5) 0.0915(17) Uani 1 1 d . . . . .
H49 H 0.431025 0.360202 0.531723 0.110 Uiso 1 1 calc R U . . .
C50 C 0.5989(6) 0.4197(3) 0.7442(5) 0.0905(17) Uani 1 1 d . . . . .
H50 H 0.601387 0.427317 0.820940 0.109 Uiso 1 1 calc R U . . .
H2 H 0.040(4) 0.567(2) 0.242(3) 0.045(11) Uiso 1 1 d . . . . .


_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 O3 1.425(3) . ?
S1 O4 1.423(3) . ?
S1 N2 1.637(4) . ?
S1 C21 1.792(5) . ?
S2 O1 1.432(4) . ?
S2 O2 1.430(4) . ?
S2 N1 1.657(4) . ?
S2 C51 1.739(5) . ?
O5 C14 1.213(5) . ?
N1 C11 1.436(5) . ?
N1 C13 1.482(5) . ?
N2 C12 1.445(5) . ?
N2 H2 0.87(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C4 1.519(9) . ?
C2 H2A 0.9300 . ?
C2 C3 1.361(7) . ?
C2 C4 1.376(8) . ?
C3 H3 0.9300 . ?
C3 C51 1.380(6) . ?
C4 C5 1.395(8) . ?
C5 H5 0.9300 . ?
C5 C52 1.380(7) . ?
C6 H6 0.9300 . ?
C6 C7 1.386(7) . ?
C6 C11 1.383(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.356(9) . ?
C8 H8 0.9300 . ?
C8 C9 1.402(7) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(6) . ?
C10 C11 1.382(6) . ?
C10 C12 1.502(5) . ?
C12 H12 0.9800 . ?
C12 C13 1.560(5) . ?
C13 H13 0.9800 . ?
C13 C14 1.518(5) . ?
C14 C15 1.488(6) . ?
C15 C16 1.371(6) . ?
C15 C20 1.394(6) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(7) . ?
C17 H17 0.9300 . ?
C17 C18 1.365(8) . ?
C18 H18 0.9300 . ?
C18 C19 1.351(9) . ?
C19 H19 0.9300 . ?
C19 C20 1.389(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.530(8) . ?
C21 C23 1.539(8) . ?
C21 C24 1.515(9) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C51 C52 1.381(7) . ?
C52 H52 0.9300 . ?
S3 O6 1.438(4) . ?
S3 O7 1.422(4) . ?
S3 N3 1.626(4) . ?
S3 C42 1.789(5) . ?
S4 O9 1.425(4) . ?
S4 O10 1.432(3) . ?
S4 N4 1.647(4) . ?
S4 C46 1.748(5) . ?
O8 C33 1.218(5) . ?
N3 H3A 0.8600 . ?
N3 C35 1.446(5) . ?
N4 C34 1.482(5) . ?
N4 C37 1.424(6) . ?
C25 C26 1.519(8) . ?
C25 C49 1.372(8) . ?
C25 C50 1.380(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.371(8) . ?
C27 C32 1.363(8) . ?
C28 H28 0.9300 . ?
C28 C29 1.366(7) . ?
C29 H29 0.9300 . ?
C29 C30 1.402(6) . ?
C30 C31 1.378(6) . ?
C30 C33 1.479(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.385(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.526(6) . ?
C34 H34 0.9800 . ?
C34 C35 1.561(5) . ?
C35 H35 0.9800 . ?
C35 C36 1.512(6) . ?
C36 C37 1.389(6) . ?
C36 C41 1.368(7) . ?
C37 C38 1.382(6) . ?
C38 H38 0.9300 . ?
C38 C39 1.374(8) . ?
C39 H39 0.9300 . ?
C39 C40 1.369(8) . ?
C40 H40 0.9300 . ?
C40 C41 1.383(8) . ?
C41 H41 0.9300 . ?
C42 C43 1.508(8) . ?
C42 C44 1.530(6) . ?
C42 C45 1.538(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.373(6) . ?
C46 C48 1.384(6) . ?
C47 H47 0.9300 . ?
C47 C50 1.369(8) . ?
C48 H48 0.9300 . ?
C48 C49 1.379(7) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?

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
O3 S1 N2 107.9(2) . . ?
O3 S1 C21 109.4(3) . . ?
O4 S1 O3 118.5(2) . . ?
O4 S1 N2 107.4(2) . . ?
O4 S1 C21 107.7(3) . . ?
N2 S1 C21 105.2(2) . . ?
O1 S2 N1 105.5(2) . . ?
O1 S2 C51 108.6(2) . . ?
O2 S2 O1 121.3(3) . . ?
O2 S2 N1 105.0(2) . . ?
O2 S2 C51 107.7(2) . . ?
N1 S2 C51 108.1(2) . . ?
C11 N1 S2 121.7(3) . . ?
C11 N1 C13 107.8(3) . . ?
C13 N1 S2 117.5(3) . . ?
S1 N2 H2 110(3) . . ?
C12 N2 S1 121.3(3) . . ?
C12 N2 H2 116(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C4 C1 H1A 109.5 . . ?
C4 C1 H1B 109.5 . . ?
C4 C1 H1C 109.5 . . ?
C3 C2 H2A 118.9 . . ?
C3 C2 C4 122.1(5) . . ?
C4 C2 H2A 118.9 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C51 119.3(5) . . ?
C51 C3 H3 120.4 . . ?
C2 C4 C1 121.4(7) . . ?
C2 C4 C5 118.6(5) . . ?
C5 C4 C1 120.0(7) . . ?
C4 C5 H5 120.2 . . ?
C52 C5 C4 119.7(5) . . ?
C52 C5 H5 120.2 . . ?
C7 C6 H6 121.5 . . ?
C11 C6 H6 121.5 . . ?
C11 C6 C7 117.1(5) . . ?
C6 C7 H7 118.7 . . ?
C8 C7 C6 122.5(5) . . ?
C8 C7 H7 118.7 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.7(5) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.0(5) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 C12 129.5(4) . . ?
C11 C10 C12 110.6(3) . . ?
C6 C11 N1 129.5(4) . . ?
C10 C11 N1 108.8(3) . . ?
C10 C11 C6 121.7(4) . . ?
N2 C12 C10 118.4(3) . . ?
N2 C12 H12 109.0 . . ?
N2 C12 C13 109.6(3) . . ?
C10 C12 H12 109.0 . . ?
C10 C12 C13 101.3(3) . . ?
C13 C12 H12 109.0 . . ?
N1 C13 C12 102.7(3) . . ?
N1 C13 H13 110.1 . . ?
N1 C13 C14 112.5(3) . . ?
C12 C13 H13 110.1 . . ?
C14 C13 C12 111.1(3) . . ?
C14 C13 H13 110.1 . . ?
O5 C14 C13 119.7(4) . . ?
O5 C14 C15 121.1(4) . . ?
C15 C14 C13 119.1(4) . . ?
C16 C15 C14 124.2(4) . . ?
C16 C15 C20 119.4(4) . . ?
C20 C15 C14 116.5(4) . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(5) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.2(6) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(6) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 119.5 . . ?
C18 C19 C20 121.1(5) . . ?
C20 C19 H19 119.5 . . ?
C15 C20 H20 120.7 . . ?
C19 C20 C15 118.5(6) . . ?
C19 C20 H20 120.7 . . ?
C22 C21 S1 105.7(4) . . ?
C22 C21 C23 111.3(6) . . ?
C23 C21 S1 107.9(4) . . ?
C24 C21 S1 108.6(5) . . ?
C24 C21 C22 112.4(5) . . ?
C24 C21 C23 110.8(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C3 C51 S2 120.4(4) . . ?
C3 C51 C52 120.1(5) . . ?
C52 C51 S2 119.5(4) . . ?
C5 C52 C51 120.3(5) . . ?
C5 C52 H52 119.9 . . ?
C51 C52 H52 119.9 . . ?
O6 S3 N3 106.4(2) . . ?
O6 S3 C42 107.4(3) . . ?
O7 S3 O6 120.0(3) . . ?
O7 S3 N3 108.91(19) . . ?
O7 S3 C42 108.2(2) . . ?
N3 S3 C42 104.9(2) . . ?
O9 S4 O10 120.8(2) . . ?
O9 S4 N4 104.34(18) . . ?
O9 S4 C46 108.2(2) . . ?
O10 S4 N4 106.3(2) . . ?
O10 S4 C46 107.7(2) . . ?
N4 S4 C46 109.0(2) . . ?
S3 N3 H3A 118.4 . . ?
C35 N3 S3 123.2(3) . . ?
C35 N3 H3A 118.4 . . ?
C34 N4 S4 119.2(3) . . ?
C37 N4 S4 122.5(3) . . ?
C37 N4 C34 109.2(3) . . ?
C49 C25 C26 120.1(7) . . ?
C49 C25 C50 117.3(6) . . ?
C50 C25 C26 122.5(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 H27 119.7 . . ?
C32 C27 H27 119.7 . . ?
C32 C27 C28 120.6(5) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.3(5) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.8 . . ?
C28 C29 C30 120.4(5) . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C33 117.5(4) . . ?
C31 C30 C29 118.0(4) . . ?
C31 C30 C33 124.5(4) . . ?
C30 C31 H31 119.4 . . ?
C30 C31 C32 121.2(5) . . ?
C32 C31 H31 119.4 . . ?
C27 C32 C31 119.4(5) . . ?
C27 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
O8 C33 C30 121.1(4) . . ?
O8 C33 C34 118.5(4) . . ?
C30 C33 C34 120.3(4) . . ?
N4 C34 C33 111.2(3) . . ?
N4 C34 H34 110.2 . . ?
N4 C34 C35 103.4(3) . . ?
C33 C34 H34 110.2 . . ?
C33 C34 C35 111.5(3) . . ?
C35 C34 H34 110.2 . . ?
N3 C35 C34 110.2(3) . . ?
N3 C35 H35 109.0 . . ?
N3 C35 C36 117.1(4) . . ?
C34 C35 H35 109.0 . . ?
C36 C35 C34 102.1(3) . . ?
C36 C35 H35 109.0 . . ?
C37 C36 C35 110.1(4) . . ?
C41 C36 C35 130.1(4) . . ?
C41 C36 C37 119.7(4) . . ?
C36 C37 N4 109.5(4) . . ?
C38 C37 N4 128.6(4) . . ?
C38 C37 C36 121.9(4) . . ?
C37 C38 H38 121.5 . . ?
C39 C38 C37 117.1(5) . . ?
C39 C38 H38 121.5 . . ?
C38 C39 H39 119.1 . . ?
C40 C39 C38 121.8(5) . . ?
C40 C39 H39 119.1 . . ?
C39 C40 H40 119.7 . . ?
C39 C40 C41 120.6(6) . . ?
C41 C40 H40 119.7 . . ?
C36 C41 C40 118.9(5) . . ?
C36 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C43 C42 S3 109.3(3) . . ?
C43 C42 C44 110.9(5) . . ?
C43 C42 C45 110.9(5) . . ?
C44 C42 S3 106.1(4) . . ?
C44 C42 C45 111.3(4) . . ?
C45 C42 S3 108.1(4) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 S4 119.6(4) . . ?
C47 C46 C48 119.9(5) . . ?
C48 C46 S4 120.5(4) . . ?
C46 C47 H47 120.3 . . ?
C50 C47 C46 119.3(5) . . ?
C50 C47 H47 120.3 . . ?
C46 C48 H48 120.3 . . ?
C49 C48 C46 119.3(5) . . ?
C49 C48 H48 120.3 . . ?
C25 C49 C48 121.8(6) . . ?
C25 C49 H49 119.1 . . ?
C48 C49 H49 119.1 . . ?
C25 C50 H50 118.8 . . ?
C47 C50 C25 122.4(5) . . ?
C47 C50 H50 118.8 . . ?

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 N2 C12 C10 -82.1(4) . . . . ?
S1 N2 C12 C13 162.4(3) . . . . ?
S2 N1 C11 C6 -24.0(6) . . . . ?
S2 N1 C11 C10 156.5(3) . . . . ?
S2 N1 C13 C12 -170.0(3) . . . . ?
S2 N1 C13 C14 70.5(4) . . . . ?
S2 C51 C52 C5 -179.8(4) . . . . ?
O1 S2 N1 C11 55.9(4) . . . . ?
O1 S2 N1 C13 -167.4(3) . . . . ?
O1 S2 C51 C3 -12.9(5) . . . . ?
O1 S2 C51 C52 166.6(4) . . . . ?
O2 S2 N1 C11 -174.8(3) . . . . ?
O2 S2 N1 C13 -38.2(4) . . . . ?
O2 S2 C51 C3 -146.0(4) . . . . ?
O2 S2 C51 C52 33.5(4) . . . . ?
O3 S1 N2 C12 -9.3(4) . . . . ?
O3 S1 C21 C22 70.3(5) . . . . ?
O3 S1 C21 C23 -170.6(4) . . . . ?
O3 S1 C21 C24 -50.5(5) . . . . ?
O4 S1 N2 C12 119.4(3) . . . . ?
O4 S1 C21 C22 -59.7(5) . . . . ?
O4 S1 C21 C23 59.4(5) . . . . ?
O4 S1 C21 C24 179.5(4) . . . . ?
O5 C14 C15 C16 -169.1(5) . . . . ?
O5 C14 C15 C20 11.0(6) . . . . ?
N1 S2 C51 C3 101.0(4) . . . . ?
N1 S2 C51 C52 -79.5(4) . . . . ?
N1 C13 C14 O5 33.9(6) . . . . ?
N1 C13 C14 C15 -149.1(4) . . . . ?
N2 S1 C21 C22 -174.0(4) . . . . ?
N2 S1 C21 C23 -54.9(5) . . . . ?
N2 S1 C21 C24 65.2(5) . . . . ?
N2 C12 C13 N1 153.9(3) . . . . ?
N2 C12 C13 C14 -85.6(4) . . . . ?
C1 C4 C5 C52 -179.7(5) . . . . ?
C2 C3 C51 S2 179.8(4) . . . . ?
C2 C3 C51 C52 0.3(7) . . . . ?
C2 C4 C5 C52 0.9(8) . . . . ?
C3 C2 C4 C1 179.7(6) . . . . ?
C3 C2 C4 C5 -0.9(8) . . . . ?
C3 C51 C52 C5 -0.3(7) . . . . ?
C4 C2 C3 C51 0.3(8) . . . . ?
C4 C5 C52 C51 -0.3(7) . . . . ?
C6 C7 C8 C9 0.2(9) . . . . ?
C7 C6 C11 N1 178.1(4) . . . . ?
C7 C6 C11 C10 -2.5(7) . . . . ?
C7 C8 C9 C10 -0.1(8) . . . . ?
C8 C9 C10 C11 -1.3(7) . . . . ?
C8 C9 C10 C12 177.3(5) . . . . ?
C9 C10 C11 N1 -177.8(4) . . . . ?
C9 C10 C11 C6 2.6(7) . . . . ?
C9 C10 C12 N2 41.5(6) . . . . ?
C9 C10 C12 C13 161.3(4) . . . . ?
C10 C12 C13 N1 28.0(4) . . . . ?
C10 C12 C13 C14 148.5(3) . . . . ?
C11 N1 C13 C12 -27.8(4) . . . . ?
C11 N1 C13 C14 -147.3(3) . . . . ?
C11 C6 C7 C8 1.0(8) . . . . ?
C11 C10 C12 N2 -139.8(4) . . . . ?
C11 C10 C12 C13 -20.0(4) . . . . ?
C12 C10 C11 N1 3.4(5) . . . . ?
C12 C10 C11 C6 -176.2(4) . . . . ?
C12 C13 C14 O5 -80.6(5) . . . . ?
C12 C13 C14 C15 96.5(4) . . . . ?
C13 N1 C11 C6 -164.3(5) . . . . ?
C13 N1 C11 C10 16.2(5) . . . . ?
C13 C14 C15 C16 14.0(6) . . . . ?
C13 C14 C15 C20 -166.0(4) . . . . ?
C14 C15 C16 C17 179.5(5) . . . . ?
C14 C15 C20 C19 -179.4(5) . . . . ?
C15 C16 C17 C18 -0.1(9) . . . . ?
C16 C15 C20 C19 0.7(8) . . . . ?
C16 C17 C18 C19 0.6(10) . . . . ?
C17 C18 C19 C20 -0.5(10) . . . . ?
C18 C19 C20 C15 -0.2(9) . . . . ?
C20 C15 C16 C17 -0.6(7) . . . . ?
C21 S1 N2 C12 -126.1(3) . . . . ?
C51 S2 N1 C11 -60.1(4) . . . . ?
C51 S2 N1 C13 76.6(3) . . . . ?
S3 N3 C35 C34 -159.2(3) . . . . ?
S3 N3 C35 C36 84.8(5) . . . . ?
S4 N4 C34 C33 -70.8(4) . . . . ?
S4 N4 C34 C35 169.4(3) . . . . ?
S4 N4 C37 C36 -157.6(3) . . . . ?
S4 N4 C37 C38 23.2(7) . . . . ?
S4 C46 C47 C50 -176.5(4) . . . . ?
S4 C46 C48 C49 176.9(4) . . . . ?
O6 S3 N3 C35 -130.9(4) . . . . ?
O6 S3 C42 C43 -176.1(4) . . . . ?
O6 S3 C42 C44 64.2(4) . . . . ?
O6 S3 C42 C45 -55.3(4) . . . . ?
O7 S3 N3 C35 -0.2(4) . . . . ?
O7 S3 C42 C43 53.0(4) . . . . ?
O7 S3 C42 C44 -66.7(4) . . . . ?
O7 S3 C42 C45 173.8(4) . . . . ?
O8 C33 C34 N4 -40.3(5) . . . . ?
O8 C33 C34 C35 74.5(5) . . . . ?
O9 S4 N4 C34 27.3(4) . . . . ?
O9 S4 N4 C37 170.5(4) . . . . ?
O9 S4 C46 C47 140.2(4) . . . . ?
O9 S4 C46 C48 -36.8(4) . . . . ?
O10 S4 N4 C34 156.0(3) . . . . ?
O10 S4 N4 C37 -60.7(4) . . . . ?
O10 S4 C46 C47 8.1(4) . . . . ?
O10 S4 C46 C48 -169.0(4) . . . . ?
N3 S3 C42 C43 -63.2(4) . . . . ?
N3 S3 C42 C44 177.2(4) . . . . ?
N3 S3 C42 C45 57.7(4) . . . . ?
N3 C35 C36 C37 138.1(4) . . . . ?
N3 C35 C36 C41 -45.4(7) . . . . ?
N4 S4 C46 C47 -106.9(4) . . . . ?
N4 S4 C46 C48 76.1(4) . . . . ?
N4 C34 C35 N3 -148.1(3) . . . . ?
N4 C34 C35 C36 -23.0(4) . . . . ?
N4 C37 C38 C39 -178.3(5) . . . . ?
C26 C25 C49 C48 -179.3(6) . . . . ?
C26 C25 C50 C47 179.8(6) . . . . ?
C27 C28 C29 C30 0.6(8) . . . . ?
C28 C27 C32 C31 -0.9(9) . . . . ?
C28 C29 C30 C31 -1.5(7) . . . . ?
C28 C29 C30 C33 177.5(4) . . . . ?
C29 C30 C31 C32 1.2(7) . . . . ?
C29 C30 C33 O8 -7.9(6) . . . . ?
C29 C30 C33 C34 169.7(4) . . . . ?
C30 C31 C32 C27 0.0(8) . . . . ?
C30 C33 C34 N4 142.0(4) . . . . ?
C30 C33 C34 C35 -103.2(4) . . . . ?
C31 C30 C33 O8 171.0(4) . . . . ?
C31 C30 C33 C34 -11.4(6) . . . . ?
C32 C27 C28 C29 0.6(9) . . . . ?
C33 C30 C31 C32 -177.7(4) . . . . ?
C33 C34 C35 N3 92.3(4) . . . . ?
C33 C34 C35 C36 -142.6(3) . . . . ?
C34 N4 C37 C36 -11.2(5) . . . . ?
C34 N4 C37 C38 169.7(5) . . . . ?
C34 C35 C36 C37 17.7(5) . . . . ?
C34 C35 C36 C41 -165.8(5) . . . . ?
C35 C36 C37 N4 -4.9(5) . . . . ?
C35 C36 C37 C38 174.3(5) . . . . ?
C35 C36 C41 C40 -175.8(6) . . . . ?
C36 C37 C38 C39 2.6(8) . . . . ?
C37 N4 C34 C33 141.5(4) . . . . ?
C37 N4 C34 C35 21.7(4) . . . . ?
C37 C36 C41 C40 0.4(9) . . . . ?
C37 C38 C39 C40 -0.6(10) . . . . ?
C38 C39 C40 C41 -1.6(12) . . . . ?
C39 C40 C41 C36 1.6(11) . . . . ?
C41 C36 C37 N4 178.2(5) . . . . ?
C41 C36 C37 C38 -2.6(8) . . . . ?
C42 S3 N3 C35 115.5(4) . . . . ?
C46 S4 N4 C34 -88.1(3) . . . . ?
C46 S4 N4 C37 55.2(4) . . . . ?
C46 C47 C50 C25 -0.7(8) . . . . ?
C46 C48 C49 C25 -0.2(8) . . . . ?
C47 C46 C48 C49 -0.1(7) . . . . ?
C48 C46 C47 C50 0.5(7) . . . . ?
C49 C25 C50 C47 0.4(8) . . . . ?
C50 C25 C49 C48 0.1(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
