# 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 
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data_mo_tmz_22222222_0m
_database_code_depnum_ccdc_archive 'CCDC 2220571'
loop_
_audit_author_name
_audit_author_address
Xie-Tang
;nanjing normal university
China
;
_audit_update_record             
;
2023-02-02 deposited with the CCDC.	2023-04-11 downloaded from the CCDC.
;
_audit_creation_date             2022-08-09
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C13.583 H16.285 N4 O4 S, C14.011 H18.033 N4 O4 S0.948'
_chemical_formula_sum            'C27.59 H34.32 N8 O8 S1.95'
_chemical_formula_weight         668.61
_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      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                   7.0896(16)
_cell_length_b                   15.029(3)
_cell_length_c                   17.339(4)
_cell_angle_alpha                70.373(3)
_cell_angle_beta                 79.752(3)
_cell_angle_gamma                78.048(3)
_cell_volume                     1690.6(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4461
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.6733
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0597 before and 0.0421 after correction.
The Ratio of minimum to maximum transmission is 0.9028.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             702
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0679
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14723
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.611
_diffrn_reflns_theta_min         1.457
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4448
_reflns_number_total             7730
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         7730
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0574
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1087P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1595
_refine_ls_wR_factor_ref         0.1853
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C11-C10 \\sim C13A-C12B
 with sigma of 0.02
 C12A-C11 \\sim C13A-C12A
 with sigma of 0.02
 S2-C22 \\sim S2-C28
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C13B, C12B, C11, C10, C9
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 S2, C13A, C28, C12B, C11, C10
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C13A, C12A, C11, C10, C9, C8
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Others
 Sof(H11A)=Sof(H11B)=Sof(C12B)=Sof(H12A)=Sof(H12B)=1-FVAR(1)
 Sof(C12A)=Sof(H12C)=Sof(H12D)=FVAR(1)
 Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=FVAR(2)
 Fixed Sof: C13B(0.33333) H13A(0.33333) H13B(0.33333) H13C(0.33333) C29(0.5)
 H29A(0.5) H29B(0.5) H29C(0.5) C13A(0.25) H13D(0.25) H13E(0.25) H13F(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C24(H24A,H24B), C25(H25A,H25B), C11(H11A,H11B), C26(H26A,
 H26B), C12B(H12A,H12B), C12A(H12C,H12D)
5.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N7(H7A), C3(H3A), C7(H7), C20(H20), C9(H9), C6(H6), C21(H21),
 C17(H17), C15(H15), C1(H1), C23(H23)
5.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C28(H28A,H28B,H28C), C27(H27A,H27B,H27C), C13B(H13A,H13B,
 H13C), C29(H29A,H29B,H29C), C13A(H13D,H13E,H13F)
;
_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 0.43000(9) 0.20757(5) 0.14513(4) 0.0802(2) Uani 1 1 d . . . . .
S3 S -0.3327(2) 0.64682(10) 0.21225(9) 0.0788(7) Uani 0.510(3) 1 d . . . A 2
S2 S -0.3693(2) 0.58128(11) 0.17353(8) 0.0723(7) Uani 0.439(3) 1 d D U . A 1
O3 O -0.4950(2) 0.07906(13) 0.53511(9) 0.0780(5) Uani 1 1 d . . . . .
N3 N -0.0282(2) 0.13129(12) 0.35295(10) 0.0535(4) Uani 1 1 d . . . . .
H3 H -0.0060 0.0839 0.3966 0.064 Uiso 1 1 calc R U . . .
N7 N -0.6238(2) 0.46028(12) 0.43846(9) 0.0545(4) Uani 1 1 d . . . . .
H7A H -0.7450 0.4778 0.4523 0.065 Uiso 1 1 calc R U . . .
N4 N 0.1184(2) 0.15396(12) 0.28903(9) 0.0541(4) Uani 1 1 d . . . . .
N2 N -0.3527(2) 0.08799(14) 0.48289(10) 0.0582(4) Uani 1 1 d . . . . .
O8 O -0.9108(2) 0.41796(14) 0.55537(10) 0.0867(5) Uani 1 1 d . . . . .
O4 O -0.1967(2) 0.03446(14) 0.49395(9) 0.0847(5) Uani 1 1 d . . . . .
N6 N -0.8102(3) 0.34418(15) 0.59362(11) 0.0656(5) Uani 1 1 d . . . . .
O7 O -0.8808(3) 0.28583(14) 0.65335(12) 0.0966(6) Uani 1 1 d . . . . .
N8 N -0.5347(3) 0.50835(13) 0.36362(11) 0.0666(5) Uani 1 1 d . . . . .
C4 C -0.3673(3) 0.16477(14) 0.40659(11) 0.0483(4) Uani 1 1 d . . . . .
C5 C -0.2046(3) 0.18373(14) 0.34622(11) 0.0484(4) Uani 1 1 d . . . . .
N1 N -0.7623(3) 0.35265(16) 0.31254(16) 0.0780(6) Uani 1 1 d . . . . .
O2 O -0.8939(3) 0.33642(16) 0.36785(14) 0.1082(7) Uani 1 1 d . . . . .
C3 C -0.5491(3) 0.22027(15) 0.39514(13) 0.0551(5) Uani 1 1 d . . . . .
H3A H -0.6543 0.2064 0.4352 0.066 Uiso 1 1 calc R U . . .
O6 O -0.2614(3) 0.10867(15) 0.71700(15) 0.1079(7) Uani 1 1 d . . . . .
O1 O -0.7805(3) 0.41466(17) 0.24738(16) 0.1162(8) Uani 1 1 d . . . . .
C18 C -0.6053(3) 0.32715(14) 0.56629(12) 0.0524(5) Uani 1 1 d . . . . .
C19 C -0.5216(3) 0.38545(13) 0.49055(11) 0.0486(4) Uani 1 1 d . . . . .
N5 N -0.1898(4) 0.14621(15) 0.64764(16) 0.0812(6) Uani 1 1 d . . . . .
C7 C 0.2792(3) 0.09725(15) 0.29827(12) 0.0524(5) Uani 1 1 d . . . . .
H7 H 0.2896 0.0459 0.3465 0.063 Uiso 1 1 calc R U . . .
C8 C 0.4467(3) 0.10990(15) 0.23632(11) 0.0538(5) Uani 1 1 d . U . . .
O5 O -0.0275(3) 0.11781(16) 0.61922(15) 0.1169(8) Uani 1 1 d . . . . .
C2 C -0.5719(3) 0.29458(15) 0.32518(14) 0.0584(5) Uani 1 1 d . . . . .
C20 C -0.3213(3) 0.35956(15) 0.47008(14) 0.0589(5) Uani 1 1 d . . . . .
H20 H -0.2601 0.3956 0.4209 0.071 Uiso 1 1 calc R U . . .
C9 C 0.6124(3) 0.05015(16) 0.25188(12) 0.0592(5) Uani 1 1 d . U . . .
H9 H 0.6106 0.0049 0.3040 0.071 Uiso 1 1 calc R U . . .
C16 C -0.3027(3) 0.22924(15) 0.59444(14) 0.0618(5) Uani 1 1 d . . . . .
C6 C -0.2384(3) 0.26326(16) 0.27553(13) 0.0620(5) Uani 1 1 d . . . . .
H6 H -0.1352 0.2795 0.2350 0.074 Uiso 1 1 calc R U . . .
C21 C -0.6453(3) 0.57363(15) 0.31706(13) 0.0606(5) Uani 1 1 d . . . . .
H21 H -0.7750 0.5859 0.3377 0.073 Uiso 1 1 calc R U . . .
C17 C -0.4960(3) 0.25020(15) 0.61750(13) 0.0590(5) Uani 1 1 d . . . . .
H17 H -0.5539 0.2132 0.6671 0.071 Uiso 1 1 calc R U . . .
C15 C -0.2142(3) 0.28286(16) 0.52061(14) 0.0634(5) Uani 1 1 d . . . . .
H15 H -0.0822 0.2668 0.5054 0.076 Uiso 1 1 calc R U . . .
C1 C -0.4164(3) 0.31681(16) 0.26473(14) 0.0658(6) Uani 1 1 d . . . . .
H1 H -0.4344 0.3683 0.2170 0.079 Uiso 1 1 calc R U . . .
C10 C 0.8000(3) 0.04542(19) 0.19782(14) 0.0725(6) Uani 1 1 d D U . . .
H10A H 0.9016 0.0529 0.2249 0.087 Uiso 1 1 calc R U . . .
H10B H 0.7902 0.0980 0.1468 0.087 Uiso 1 1 calc R U . . .
C22 C -0.5846(4) 0.63038(18) 0.23420(16) 0.0809(7) Uani 1 1 d D . . . .
C23 C -0.7180(4) 0.69223(18) 0.18893(16) 0.0819(7) Uani 1 1 d . . . . .
H23 H -0.8428 0.6984 0.2165 0.098 Uiso 1 1 calc R U . . .
C24 C -0.6973(5) 0.7524(2) 0.10164(19) 0.1057(11) Uani 1 1 d . . . . .
H24A H -0.5607 0.7489 0.0803 0.127 Uiso 1 1 calc R U . . .
H24B H -0.7494 0.8185 0.0978 0.127 Uiso 1 1 calc R U . . .
C25 C -0.8035(5) 0.7195(3) 0.04993(17) 0.1196(13) Uani 1 1 d . . . . .
H25A H -0.9369 0.7170 0.0747 0.143 Uiso 1 1 calc R U . . .
H25B H -0.8050 0.7659 -0.0047 0.143 Uiso 1 1 calc R U . . .
C11 C 0.8553(4) -0.0483(2) 0.1782(2) 0.0997(9) Uani 1 1 d D U . . .
H11A H 0.9795 -0.0464 0.1440 0.120 Uiso 0.768(13) 1 calc R U P B 2
H11B H 0.8765 -0.0988 0.2297 0.120 Uiso 0.768(13) 1 calc R U P B 2
C14 C 0.2456(5) 0.1832(3) 0.10074(18) 0.1270(14) Uani 1 1 d . . . . .
H14A H 0.2463 0.2224 0.0441 0.190 Uiso 1 1 calc R U . . .
H14B H 0.1213 0.1973 0.1305 0.190 Uiso 1 1 calc R U . . .
H14C H 0.2699 0.1170 0.1037 0.190 Uiso 1 1 calc R U . . .
C26 C -0.7121(7) 0.6234(3) 0.0423(2) 0.1328(13) Uani 1 1 d . . . . .
H26A H -0.7193 0.5763 0.0967 0.159 Uiso 1 1 calc R U . . .
H26B H -0.5759 0.6246 0.0216 0.159 Uiso 1 1 calc R U . . .
C12B C 0.7261(9) -0.0774(7) 0.1377(5) 0.126(3) Uani 0.768(13) 1 d D U P B 2
H12A H 0.7615 -0.1455 0.1456 0.151 Uiso 0.768(13) 1 calc R U P B 2
H12B H 0.5941 -0.0662 0.1636 0.151 Uiso 0.768(13) 1 calc R U P B 2
C28 C -0.1947(9) 0.5808(8) 0.2368(4) 0.113(3) Uani 0.511(9) 1 d D U P A 1
H28A H -0.0663 0.5629 0.2121 0.169 Uiso 0.511(9) 1 calc R U P A 1
H28B H -0.2177 0.5357 0.2905 0.169 Uiso 0.511(9) 1 calc R U P A 1
H28C H -0.2065 0.6436 0.2416 0.169 Uiso 0.511(9) 1 calc R U P A 1
C27 C -0.8052(9) 0.5928(5) -0.0135(3) 0.200(2) Uani 1 1 d . . . . .
H27A H -0.7725 0.6299 -0.0697 0.300 Uiso 1 1 calc R U . . .
H27B H -0.9435 0.6026 0.0003 0.300 Uiso 1 1 calc R U . . .
H27C H -0.7592 0.5262 -0.0069 0.300 Uiso 1 1 calc R U . . .
C13B C 0.7323(17) -0.0283(10) 0.0531(5) 0.104(4) Uani 0.3333 1 d . U P B 2
H13A H 0.8626 -0.0389 0.0270 0.156 Uiso 0.3333 1 calc R U P B 2
H13B H 0.6914 0.0389 0.0448 0.156 Uiso 0.3333 1 calc R U P B 2
H13C H 0.6473 -0.0514 0.0294 0.156 Uiso 0.3333 1 calc R U P B 2
C29 C -0.2289(12) 0.5315(4) 0.2055(5) 0.104(2) Uani 0.5 1 d . . P A 2
H29A H -0.0955 0.5316 0.1822 0.155 Uiso 0.5 1 calc R U P A 2
H29B H -0.2989 0.5149 0.1711 0.155 Uiso 0.5 1 calc R U P A 2
H29C H -0.2359 0.4856 0.2596 0.155 Uiso 0.5 1 calc R U P A 2
C13A C 0.756(2) -0.1046(14) 0.0695(11) 0.139(7) Uani 0.25 1 d D U P B 1
H13D H 0.6764 -0.0943 0.0270 0.208 Uiso 0.25 1 calc R U P B 1
H13E H 0.7277 -0.1600 0.1147 0.208 Uiso 0.25 1 calc R U P B 1
H13F H 0.8903 -0.1144 0.0480 0.208 Uiso 0.25 1 calc R U P B 1
C12A C 0.7119(19) -0.0139(13) 0.1009(11) 0.077(5) Uani 0.232(13) 1 d D U P B 1
H12C H 0.5759 -0.0010 0.1214 0.092 Uiso 0.232(13) 1 calc R U P B 1
H12D H 0.7477 0.0424 0.0575 0.092 Uiso 0.232(13) 1 calc R U P B 1


_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 C8 1.762(2) . ?
S1 C14 1.783(3) . ?
S3 C22 1.809(3) . ?
S3 C29 1.770(6) . ?
S2 C22 1.861(3) . ?
S2 C28 1.791(7) . ?
O3 N2 1.227(2) . ?
N3 H3 0.8600 . ?
N3 N4 1.381(2) . ?
N3 C5 1.334(2) . ?
N7 H7A 0.8600 . ?
N7 N8 1.368(2) . ?
N7 C19 1.349(2) . ?
N4 C7 1.274(3) . ?
N2 O4 1.229(2) . ?
N2 C4 1.438(3) . ?
O8 N6 1.235(2) . ?
N6 O7 1.216(2) . ?
N6 C18 1.444(3) . ?
N8 C21 1.266(3) . ?
C4 C5 1.419(2) . ?
C4 C3 1.390(3) . ?
C5 C6 1.411(3) . ?
N1 O2 1.212(3) . ?
N1 O1 1.207(3) . ?
N1 C2 1.456(3) . ?
C3 H3A 0.9300 . ?
C3 C2 1.353(3) . ?
O6 N5 1.212(3) . ?
C18 C19 1.417(3) . ?
C18 C17 1.382(3) . ?
C19 C20 1.407(3) . ?
N5 O5 1.219(3) . ?
N5 C16 1.457(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.450(3) . ?
C8 C9 1.331(3) . ?
C2 C1 1.390(3) . ?
C20 H20 0.9300 . ?
C20 C15 1.367(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.489(3) . ?
C16 C17 1.359(3) . ?
C16 C15 1.383(3) . ?
C6 H6 0.9300 . ?
C6 C1 1.356(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.444(3) . ?
C17 H17 0.9300 . ?
C15 H15 0.9300 . ?
C1 H1 0.9300 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.516(4) . ?
C22 C23 1.336(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.479(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.519(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.495(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12B 1.458(6) . ?
C11 C12A 1.703(13) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.495(7) . ?
C12B H12A 0.9700 . ?
C12B H12B 0.9700 . ?
C12B C13B 1.400(13) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C13B H13A 0.9600 . ?
C13B H13B 0.9600 . ?
C13B H13C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C13A C12A 1.585(15) . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?

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
C8 S1 C14 101.85(14) . . ?
C29 S3 C22 98.1(3) . . ?
C28 S2 C22 96.0(3) . . ?
N4 N3 H3 120.3 . . ?
C5 N3 H3 120.3 . . ?
C5 N3 N4 119.31(16) . . ?
N8 N7 H7A 120.0 . . ?
C19 N7 H7A 120.0 . . ?
C19 N7 N8 119.98(17) . . ?
C7 N4 N3 115.39(17) . . ?
O3 N2 O4 122.33(18) . . ?
O3 N2 C4 118.99(18) . . ?
O4 N2 C4 118.66(16) . . ?
O8 N6 C18 119.04(18) . . ?
O7 N6 O8 121.23(19) . . ?
O7 N6 C18 119.7(2) . . ?
C21 N8 N7 115.25(18) . . ?
C5 C4 N2 121.93(17) . . ?
C3 C4 N2 116.53(17) . . ?
C3 C4 C5 121.54(19) . . ?
N3 C5 C4 124.07(18) . . ?
N3 C5 C6 120.06(17) . . ?
C6 C5 C4 115.87(18) . . ?
O2 N1 C2 118.5(2) . . ?
O1 N1 O2 123.4(2) . . ?
O1 N1 C2 118.1(2) . . ?
C4 C3 H3A 120.3 . . ?
C2 C3 C4 119.43(18) . . ?
C2 C3 H3A 120.3 . . ?
C19 C18 N6 121.72(18) . . ?
C17 C18 N6 116.30(18) . . ?
C17 C18 C19 121.97(19) . . ?
N7 C19 C18 123.70(17) . . ?
N7 C19 C20 120.24(18) . . ?
C20 C19 C18 116.04(18) . . ?
O6 N5 O5 123.5(2) . . ?
O6 N5 C16 118.9(2) . . ?
O5 N5 C16 117.6(3) . . ?
N4 C7 H7 118.8 . . ?
N4 C7 C8 122.36(19) . . ?
C8 C7 H7 118.8 . . ?
C7 C8 S1 119.34(15) . . ?
C9 C8 S1 121.65(15) . . ?
C9 C8 C7 118.92(19) . . ?
C3 C2 N1 119.7(2) . . ?
C3 C2 C1 121.18(19) . . ?
C1 C2 N1 119.1(2) . . ?
C19 C20 H20 119.1 . . ?
C15 C20 C19 121.8(2) . . ?
C15 C20 H20 119.1 . . ?
C8 C9 H9 115.4 . . ?
C8 C9 C10 129.2(2) . . ?
C10 C9 H9 115.4 . . ?
C17 C16 N5 118.7(2) . . ?
C17 C16 C15 121.3(2) . . ?
C15 C16 N5 120.0(2) . . ?
C5 C6 H6 118.9 . . ?
C1 C6 C5 122.19(19) . . ?
C1 C6 H6 118.9 . . ?
N8 C21 H21 117.6 . . ?
N8 C21 C22 124.7(2) . . ?
C22 C21 H21 117.6 . . ?
C18 C17 H17 120.4 . . ?
C16 C17 C18 119.1(2) . . ?
C16 C17 H17 120.4 . . ?
C20 C15 C16 119.8(2) . . ?
C20 C15 H15 120.1 . . ?
C16 C15 H15 120.1 . . ?
C2 C1 H1 120.1 . . ?
C6 C1 C2 119.8(2) . . ?
C6 C1 H1 120.1 . . ?
C9 C10 H10A 109.2 . . ?
C9 C10 H10B 109.2 . . ?
C9 C10 C11 112.2(2) . . ?
H10A C10 H10B 107.9 . . ?
C11 C10 H10A 109.2 . . ?
C11 C10 H10B 109.2 . . ?
C21 C22 S3 116.1(2) . . ?
C21 C22 S2 119.58(18) . . ?
C23 C22 S3 120.7(2) . . ?
C23 C22 S2 114.6(2) . . ?
C23 C22 C21 119.1(2) . . ?
C22 C23 H23 115.1 . . ?
C22 C23 C24 129.8(3) . . ?
C24 C23 H23 115.1 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 C25 110.9(3) . . ?
H24A C24 H24B 108.0 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C24 C25 H25A 109.1 . . ?
C24 C25 H25B 109.1 . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 C24 112.7(3) . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C10 C11 H11A 107.2 . . ?
C10 C11 H11B 107.2 . . ?
C10 C11 C12A 94.7(5) . . ?
H11A C11 H11B 106.9 . . ?
C12B C11 C10 120.3(4) . . ?
C12B C11 H11A 107.2 . . ?
C12B C11 H11B 107.2 . . ?
S1 C14 H14A 109.5 . . ?
S1 C14 H14B 109.5 . . ?
S1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
C25 C26 C27 113.6(4) . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C11 C12B H12A 109.0 . . ?
C11 C12B H12B 109.0 . . ?
H12A C12B H12B 107.8 . . ?
C13B C12B C11 113.1(7) . . ?
C13B C12B H12A 109.0 . . ?
C13B C12B H12B 109.0 . . ?
S2 C28 H28A 109.5 . . ?
S2 C28 H28B 109.5 . . ?
S2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C12B C13B H13A 109.5 . . ?
C12B C13B H13B 109.5 . . ?
C12B C13B H13C 109.5 . . ?
H13A C13B H13B 109.5 . . ?
H13A C13B H13C 109.5 . . ?
H13B C13B H13C 109.5 . . ?
S3 C29 H29A 109.5 . . ?
S3 C29 H29B 109.5 . . ?
S3 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C12A C13A H13D 109.5 . . ?
C12A C13A H13E 109.5 . . ?
C12A C13A H13F 109.5 . . ?
C11 C12A H12C 111.3 . . ?
C11 C12A H12D 111.3 . . ?
C13A C12A C11 102.2(11) . . ?
C13A C12A H12C 111.3 . . ?
C13A C12A H12D 111.3 . . ?
H12C C12A H12D 109.2 . . ?

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 C8 C9 C10 -6.5(3) . . . . ?
S3 C22 C23 C24 29.0(5) . . . . ?
S2 C22 C23 C24 -23.5(5) . . . . ?
O3 N2 C4 C5 175.07(17) . . . . ?
O3 N2 C4 C3 -4.4(3) . . . . ?
N3 N4 C7 C8 178.92(17) . . . . ?
N3 C5 C6 C1 177.9(2) . . . . ?
N7 N8 C21 C22 -177.1(2) . . . . ?
N7 C19 C20 C15 -178.54(18) . . . . ?
N4 N3 C5 C4 177.56(16) . . . . ?
N4 N3 C5 C6 -2.0(3) . . . . ?
N4 C7 C8 S1 0.6(3) . . . . ?
N4 C7 C8 C9 177.10(19) . . . . ?
N2 C4 C5 N3 2.5(3) . . . . ?
N2 C4 C5 C6 -177.92(16) . . . . ?
N2 C4 C3 C2 178.97(17) . . . . ?
O8 N6 C18 C19 -9.1(3) . . . . ?
O8 N6 C18 C17 171.77(19) . . . . ?
O4 N2 C4 C5 -3.8(3) . . . . ?
O4 N2 C4 C3 176.73(18) . . . . ?
N6 C18 C19 N7 0.0(3) . . . . ?
N6 C18 C19 C20 -178.28(17) . . . . ?
N6 C18 C17 C16 178.70(18) . . . . ?
O7 N6 C18 C19 170.6(2) . . . . ?
O7 N6 C18 C17 -8.5(3) . . . . ?
N8 N7 C19 C18 -174.94(17) . . . . ?
N8 N7 C19 C20 3.2(3) . . . . ?
N8 C21 C22 S3 -27.6(3) . . . . ?
N8 C21 C22 S2 25.3(4) . . . . ?
N8 C21 C22 C23 175.0(3) . . . . ?
C4 C5 C6 C1 -1.8(3) . . . . ?
C4 C3 C2 N1 179.61(17) . . . . ?
C4 C3 C2 C1 -0.4(3) . . . . ?
C5 N3 N4 C7 -176.18(16) . . . . ?
C5 C4 C3 C2 -0.5(3) . . . . ?
C5 C6 C1 C2 1.0(3) . . . . ?
N1 C2 C1 C6 -179.8(2) . . . . ?
O2 N1 C2 C3 4.6(3) . . . . ?
O2 N1 C2 C1 -175.4(2) . . . . ?
C3 C4 C5 N3 -178.08(17) . . . . ?
C3 C4 C5 C6 1.5(3) . . . . ?
C3 C2 C1 C6 0.2(3) . . . . ?
O6 N5 C16 C17 -13.2(3) . . . . ?
O6 N5 C16 C15 169.2(2) . . . . ?
O1 N1 C2 C3 -175.5(2) . . . . ?
O1 N1 C2 C1 4.5(3) . . . . ?
C18 C19 C20 C15 -0.2(3) . . . . ?
C19 N7 N8 C21 175.81(19) . . . . ?
C19 C18 C17 C16 -0.4(3) . . . . ?
C19 C20 C15 C16 -0.7(3) . . . . ?
N5 C16 C17 C18 -178.13(18) . . . . ?
N5 C16 C15 C20 178.69(19) . . . . ?
C7 C8 C9 C10 177.1(2) . . . . ?
C8 C9 C10 C11 -117.1(3) . . . . ?
O5 N5 C16 C17 166.3(2) . . . . ?
O5 N5 C16 C15 -11.3(3) . . . . ?
C9 C10 C11 C12B 58.4(5) . . . . ?
C9 C10 C11 C12A 81.8(7) . . . . ?
C21 C22 C23 C24 -174.7(3) . . . . ?
C17 C18 C19 N7 179.07(18) . . . . ?
C17 C18 C19 C20 0.8(3) . . . . ?
C17 C16 C15 C20 1.1(3) . . . . ?
C15 C16 C17 C18 -0.6(3) . . . . ?
C10 C11 C12B C13B 76.6(8) . . . . ?
C10 C11 C12A C13A 178.4(11) . . . . ?
C22 C23 C24 C25 112.2(4) . . . . ?
C23 C24 C25 C26 -67.8(4) . . . . ?
C24 C25 C26 C27 -175.7(3) . . . . ?
C14 S1 C8 C7 -62.3(2) . . . . ?
C14 S1 C8 C9 121.4(2) . . . . ?
C28 S2 C22 C21 -66.9(4) . . . . ?
C28 S2 C22 C23 142.1(4) . . . . ?
C29 S3 C22 C21 75.5(4) . . . . ?
C29 S3 C22 C23 -127.5(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
