# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_mr68
_database_code_depnum_ccdc_archive 'CCDC 1574875'
_audit_update_record             
;
2018-10-09 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;
_audit_creation_date             2018-10-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H30 N4 O3 S3'
_chemical_formula_sum            'C44 H33 N4 O3 S3'
_chemical_formula_weight         761.92
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.3276(11)
_cell_length_b                   13.0193(7)
_cell_length_c                   23.939(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.247(7)
_cell_angle_gamma                90
_cell_volume                     3836.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36440
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      1.65
_shelx_estimated_absorpt_T_max   0.932
_shelx_estimated_absorpt_T_min   0.890
_exptl_absorpt_coefficient_mu    0.240
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       rod
_exptl_crystal_F_000             1588
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0610
_diffrn_reflns_av_unetI/netI     0.0310
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            48920
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.232
_diffrn_reflns_theta_max         25.232
_diffrn_reflns_theta_min         1.655
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5036
_reflns_number_total             6839
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.202
_refine_diff_density_min         -0.288
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       0.0020(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6839
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0377
_refine_ls_restrained_S_all      1.023
_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)+(0.0694P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1090
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
2. Restrained distances
 C15-C16 = C15-C16A = C24-C25 = C24-C25A
 1.38 with sigma of 0.02
 C25-C26 = C26-C27 = C16-C17 = C17-C18
 1.43 with sigma of 0.02
 C25A-C26A = C26A-C27A = C16A-C17A = C17A-C18A
 1.43 with sigma of 0.02
 C15-S2 = C15-S2A = S2-C18 = S2A-C18A
 1.72 with sigma of 0.02
 C24-S3 = C24-S3A = S3-C27 = S3A-C27A
 1.72 with sigma of 0.02
 S2A-C16A = S2A-C17A
 2.56 with sigma of 0.02
 S3A-C26A = S3A-C25A
 2.56 with sigma of 0.02
 C16A-C18A
 2.3 with sigma of 0.02
 C25A-C27A
 2.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(S2) = Uanis(C16A)
Uanis(S2A) = Uanis(C16)
Uanis(C17) = Uanis(C18A)
Uanis(C17A) = Uanis(C18)
Uanis(S3) = Uanis(C25A)
Uanis(S3A) = Uanis(C25)
Uanis(C26) = Uanis(C27A)
Uanis(C26A) = Uanis(C27)
4. Others
 Sof(C16A)=Sof(H16A)=Sof(C17A)=Sof(H17A)=Sof(C18A)=Sof(H18A)=1-FVAR(1)
 Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=Sof(C18)=Sof(H18)=FVAR(1)
 Sof(C25A)=Sof(H25A)=Sof(C26A)=Sof(H26A)=Sof(C27A)=Sof(H27A)=1-FVAR(2)
 Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26)=Sof(C27)=Sof(H27)=FVAR(2)
 Fixed Sof: S2(0.7) S2A(0.3) S3(0.8) S3A(0.2)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C16(H16),
 C17(H17), C18(H18), C16A(H16A), C17A(H17A), C18A(H18A), C20(H20), C21(H21),
 C25(H25), C26(H26), C27(H27), C25A(H25A), C26A(H26A), C27A(H27A), C29(H29),
 C30(H30), C34(H34), C38(H38)
5.b Idealised Me refined as rotating group:
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
C1 C 0.53252(13) 0.36186(12) 0.36104(7) 0.0339(4) Uani 1 1 d . . . . .
C2 C 0.64750(14) 0.36456(13) 0.35306(7) 0.0380(4) Uani 1 1 d . . . . .
H2 H 0.697109 0.312116 0.361243 0.046 Uiso 1 1 calc R . . . .
C3 C 0.66953(13) 0.45705(13) 0.33157(7) 0.0365(4) Uani 1 1 d . . . . .
H3 H 0.737037 0.480795 0.321799 0.044 Uiso 1 1 calc R . . . .
C4 C 0.56779(13) 0.51253(12) 0.32660(7) 0.0323(4) Uani 1 1 d . . . . .
C5 C 0.55951(13) 0.61465(12) 0.30808(7) 0.0336(4) Uani 1 1 d . . . . .
C6 C 0.65794(13) 0.66333(12) 0.28726(7) 0.0365(4) Uani 1 1 d . . . . .
C7 C 0.71931(14) 0.74088(13) 0.31102(8) 0.0435(4) Uani 1 1 d . . . . .
H7 H 0.704482 0.772617 0.344549 0.052 Uiso 1 1 calc R . . . .
C8 C 0.80776(15) 0.76740(15) 0.27894(10) 0.0518(5) Uani 1 1 d . . . . .
H8 H 0.857893 0.818326 0.289207 0.062 Uiso 1 1 calc R . . . .
C9 C 0.81187(15) 0.71112(16) 0.23186(10) 0.0540(5) Uani 1 1 d . . . . .
H9 H 0.864862 0.718789 0.206025 0.065 Uiso 1 1 calc R . . . .
C10 C 0.46635(13) 0.67647(12) 0.30822(7) 0.0324(4) Uani 1 1 d . . . . .
C11 C 0.45497(14) 0.77944(12) 0.28789(7) 0.0371(4) Uani 1 1 d . . . . .
H11 H 0.509127 0.818449 0.272623 0.045 Uiso 1 1 calc R . . . .
C12 C 0.35207(13) 0.81015(12) 0.29472(7) 0.0368(4) Uani 1 1 d . . . . .
H12 H 0.323330 0.874337 0.285392 0.044 Uiso 1 1 calc R . . . .
C13 C 0.29474(13) 0.72720(12) 0.31874(7) 0.0337(4) Uani 1 1 d . . . . .
C14 C 0.18489(13) 0.72512(12) 0.33003(7) 0.0344(4) Uani 1 1 d . . . . .
C15 C 0.12277(14) 0.82137(13) 0.31857(8) 0.0388(4) Uani 1 1 d D . . . .
C16 C 0.0894(8) 0.8939(7) 0.3585(3) 0.0518(8) Uani 0.887(5) 1 d D . P A 1
H16 H 0.101587 0.888139 0.397088 0.062 Uiso 0.887(5) 1 calc R . P A 1
C17 C 0.0317(5) 0.9809(5) 0.32884(17) 0.0630(13) Uani 0.887(5) 1 d D . P A 1
H17 H 0.003290 1.037902 0.346347 0.076 Uiso 0.887(5) 1 calc R . P A 1
C18 C 0.0266(2) 0.9653(3) 0.27403(14) 0.0563(8) Uani 0.887(5) 1 d D . P A 1
H18 H -0.008174 1.010760 0.249005 0.068 Uiso 0.887(5) 1 calc R . P A 1
C16A C 0.106(2) 0.857(2) 0.2708(6) 0.0542(2) Uani 0.113(5) 1 d D . P A 2
H16A H 0.125674 0.823675 0.238697 0.065 Uiso 0.113(5) 1 calc R . P A 2
C17A C 0.053(3) 0.954(3) 0.2692(9) 0.0563(8) Uani 0.113(5) 1 d D . P A 2
H17A H 0.045480 0.996480 0.238156 0.068 Uiso 0.113(5) 1 calc R . P A 2
C18A C 0.015(5) 0.974(4) 0.3228(10) 0.0630(13) Uani 0.113(5) 1 d D . P A 2
H18A H -0.040237 1.020648 0.330034 0.076 Uiso 0.113(5) 1 calc R . P A 2
C19 C 0.12981(13) 0.63978(12) 0.35074(7) 0.0351(4) Uani 1 1 d . . . . .
C20 C 0.01543(14) 0.63847(13) 0.36065(8) 0.0395(4) Uani 1 1 d . . . . .
H20 H -0.033290 0.692467 0.354800 0.047 Uiso 1 1 calc R . . . .
C21 C -0.00732(14) 0.54445(14) 0.37995(7) 0.0398(4) Uani 1 1 d . . . . .
H21 H -0.074741 0.520913 0.389975 0.048 Uiso 1 1 calc R . . . .
C22 C 0.09316(13) 0.48684(12) 0.38213(7) 0.0342(4) Uani 1 1 d . . . . .
C23 C 0.10244(13) 0.38493(13) 0.40098(7) 0.0357(4) Uani 1 1 d . . . . .
C24 C 0.00696(14) 0.33671(13) 0.42528(8) 0.0411(4) Uani 1 1 d D . . . .
C25 C -0.0296(11) 0.3524(12) 0.4770(4) 0.0776(15) Uani 0.892(5) 1 d D . P B 1
H25 H 0.002474 0.399244 0.502176 0.093 Uiso 0.892(5) 1 calc R . P B 1
C26 C -0.1205(5) 0.2919(4) 0.48961(16) 0.0783(13) Uani 0.892(5) 1 d D . P B 1
H26 H -0.154241 0.293690 0.523362 0.094 Uiso 0.892(5) 1 calc R . P B 1
C27 C -0.1507(2) 0.2320(2) 0.44644(16) 0.0612(9) Uani 0.892(5) 1 d D . P B 1
H27 H -0.209204 0.186882 0.446204 0.073 Uiso 0.892(5) 1 calc R . P B 1
C25A C -0.0806(15) 0.2961(18) 0.3938(7) 0.0550(2) Uani 0.108(5) 1 d D . P B 2
H25A H -0.101894 0.312733 0.356992 0.066 Uiso 0.108(5) 1 calc R . P B 2
C26A C -0.132(3) 0.224(2) 0.4285(10) 0.0612(9) Uani 0.108(5) 1 d D . P B 2
H26A H -0.166088 0.163993 0.416590 0.073 Uiso 0.108(5) 1 calc R . P B 2
C27A C -0.121(4) 0.260(4) 0.4840(11) 0.0783(13) Uani 0.108(5) 1 d D . P B 2
H27A H -0.161687 0.236495 0.512929 0.094 Uiso 0.108(5) 1 calc R . P B 2
C28 C 0.19664(14) 0.32486(12) 0.40237(7) 0.0357(4) Uani 1 1 d . . . . .
C29 C 0.20790(14) 0.22238(13) 0.42320(8) 0.0412(4) Uani 1 1 d . . . . .
H29 H 0.152798 0.182818 0.437199 0.049 Uiso 1 1 calc R . . . .
C30 C 0.31202(14) 0.19271(13) 0.41911(7) 0.0403(4) Uani 1 1 d . . . . .
H30 H 0.341269 0.129357 0.429766 0.048 Uiso 1 1 calc R . . . .
C31 C 0.36925(14) 0.27602(12) 0.39549(7) 0.0349(4) Uani 1 1 d . . . . .
C32 C 0.47916(13) 0.27852(12) 0.38466(7) 0.0355(4) Uani 1 1 d . . . . .
C33 C 0.54484(13) 0.18510(12) 0.40054(7) 0.0351(4) Uani 1 1 d . . . . .
C34 C 0.56045(13) 0.15731(12) 0.45652(7) 0.0367(4) Uani 1 1 d . . . . .
H34 H 0.531158 0.197439 0.484061 0.044 Uiso 1 1 calc R . . . .
C35 C 0.61967(13) 0.06978(12) 0.47138(7) 0.0358(4) Uani 1 1 d . . . . .
C36 C 0.66348(14) 0.00947(12) 0.43006(8) 0.0379(4) Uani 1 1 d . . . . .
C37 C 0.64951(15) 0.03892(13) 0.37426(7) 0.0394(4) Uani 1 1 d . . . . .
C38 C 0.58993(14) 0.12661(12) 0.35946(7) 0.0387(4) Uani 1 1 d . . . . .
H38 H 0.580447 0.145855 0.322089 0.046 Uiso 1 1 calc R . . . .
C39 C 0.60588(17) 0.10050(15) 0.56884(8) 0.0513(5) Uani 1 1 d . . . . .
H39A H 0.528416 0.108577 0.564922 0.062 Uiso 1 1 calc GR . . . .
H39B H 0.640009 0.166580 0.566910 0.062 Uiso 1 1 calc GR . . . .
H39C H 0.625578 0.069201 0.604286 0.062 Uiso 1 1 calc GR . . . .
C40 C 0.82906(19) -0.0756(2) 0.44782(12) 0.0767(8) Uani 1 1 d . . . . .
H40A H 0.852511 -0.028580 0.476919 0.092 Uiso 1 1 calc GR . . . .
H40B H 0.853613 -0.051961 0.412714 0.092 Uiso 1 1 calc GR . . . .
H40C H 0.858947 -0.142410 0.456011 0.092 Uiso 1 1 calc GR . . . .
C41 C 0.6911(2) 0.00990(17) 0.28000(8) 0.0626(6) Uani 1 1 d . . . . .
H41A H 0.721924 0.077316 0.277296 0.075 Uiso 1 1 calc GR . . . .
H41B H 0.616313 0.011528 0.266471 0.075 Uiso 1 1 calc GR . . . .
H41C H 0.730431 -0.037253 0.257874 0.075 Uiso 1 1 calc GR . . . .
N1 N 0.48487(11) 0.45333(10) 0.34462(6) 0.0333(3) Uani 1 1 d . . . . .
N2 N 0.36776(11) 0.64824(11) 0.32686(6) 0.0326(3) Uani 1 1 d . . . . .
H2A H 0.3513(17) 0.5902(18) 0.3405(9) 0.062(7) Uiso 1 1 d . . . . .
N3 N 0.17599(11) 0.54595(10) 0.36378(6) 0.0344(3) Uani 1 1 d . . . . .
N4 N 0.29600(11) 0.35385(11) 0.38562(6) 0.0353(3) Uani 1 1 d . . . . .
H4 H 0.3095(17) 0.4109(18) 0.3726(9) 0.059(7) Uiso 1 1 d . . . . .
O1 O 0.64089(10) 0.03699(9) 0.52500(5) 0.0449(3) Uani 1 1 d . . . . .
O2 O 0.71507(11) -0.08147(9) 0.44460(5) 0.0496(3) Uani 1 1 d . . . . .
O3 O 0.69800(12) -0.02256(10) 0.33691(5) 0.0541(4) Uani 1 1 d . . . . .
S1 S 0.70839(4) 0.62411(4) 0.22521(2) 0.05291(16) Uani 1 1 d . . . . .
S2 S 0.08516(7) 0.86171(7) 0.25362(4) 0.0542(2) Uani 0.7 1 d D . P A 1
S2A S 0.0851(6) 0.9004(5) 0.37264(19) 0.0518(8) Uani 0.3 1 d D . P A 2
S3 S -0.07123(5) 0.24747(7) 0.39250(3) 0.0550(2) Uani 0.8 1 d D . P B 1
S3A S -0.0240(13) 0.3545(14) 0.4910(4) 0.0776(15) Uani 0.2 1 d D . P B 2


_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
C1 C2 1.441(2) . ?
C1 C32 1.404(2) . ?
C1 N1 1.375(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.343(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.446(2) . ?
C4 C5 1.403(2) . ?
C4 N1 1.369(2) . ?
C5 C6 1.480(2) . ?
C5 C10 1.403(2) . ?
C6 C7 1.366(2) . ?
C6 S1 1.7200(18) . ?
C7 H7 0.9300 . ?
C7 C8 1.412(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.348(3) . ?
C9 H9 0.9300 . ?
C9 S1 1.707(2) . ?
C10 C11 1.430(2) . ?
C10 N2 1.368(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.349(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.429(2) . ?
C13 C14 1.396(2) . ?
C13 N2 1.373(2) . ?
C14 C15 1.486(2) . ?
C14 C19 1.407(2) . ?
C15 C16 1.421(6) . ?
C15 C16A 1.244(15) . ?
C15 S2 1.681(2) . ?
C15 S2A 1.737(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.496(9) . ?
C17 H17 0.9300 . ?
C17 C18 1.326(4) . ?
C18 H18 0.9300 . ?
C18 S2 1.618(3) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.407(18) . ?
C17A H17A 0.9300 . ?
C17A C18A 1.421(18) . ?
C18A H18A 0.9300 . ?
C18A S2A 1.73(2) . ?
C19 C20 1.443(2) . ?
C19 N3 1.376(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.344(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.446(2) . ?
C22 C23 1.404(2) . ?
C22 N3 1.371(2) . ?
C23 C24 1.482(2) . ?
C23 C28 1.399(2) . ?
C24 C25 1.357(9) . ?
C24 C25A 1.386(14) . ?
C24 S3 1.676(2) . ?
C24 S3A 1.655(10) . ?
C25 H25 0.9300 . ?
C25 C26 1.416(11) . ?
C26 H26 0.9300 . ?
C26 C27 1.331(5) . ?
C27 H27 0.9300 . ?
C27 S3 1.677(3) . ?
C25A H25A 0.9300 . ?
C25A C26A 1.421(18) . ?
C26A H26A 0.9300 . ?
C26A C27A 1.408(18) . ?
C27A H27A 0.9300 . ?
C27A S3A 1.715(19) . ?
C28 C29 1.428(2) . ?
C28 N4 1.364(2) . ?
C29 H29 0.9300 . ?
C29 C30 1.349(2) . ?
C30 H30 0.9300 . ?
C30 C31 1.428(2) . ?
C31 C32 1.394(2) . ?
C31 N4 1.369(2) . ?
C32 C33 1.498(2) . ?
C33 C34 1.391(2) . ?
C33 C38 1.385(2) . ?
C34 H34 0.9300 . ?
C34 C35 1.389(2) . ?
C35 C36 1.395(2) . ?
C35 O1 1.364(2) . ?
C36 C37 1.391(3) . ?
C36 O2 1.379(2) . ?
C37 C38 1.392(2) . ?
C37 O3 1.363(2) . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C39 O1 1.422(2) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C40 O2 1.405(3) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 O3 1.424(2) . ?
N2 H2A 0.85(2) . ?
N4 H4 0.83(2) . ?

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
C32 C1 C2 123.97(15) . . ?
N1 C1 C2 110.38(14) . . ?
N1 C1 C32 125.59(15) . . ?
C1 C2 H2 126.4 . . ?
C3 C2 C1 107.11(15) . . ?
C3 C2 H2 126.4 . . ?
C2 C3 H3 126.7 . . ?
C2 C3 C4 106.62(15) . . ?
C4 C3 H3 126.7 . . ?
C5 C4 C3 123.11(15) . . ?
N1 C4 C3 110.63(14) . . ?
N1 C4 C5 126.20(14) . . ?
C4 C5 C6 117.75(14) . . ?
C10 C5 C4 126.00(15) . . ?
C10 C5 C6 116.24(14) . . ?
C5 C6 S1 120.47(13) . . ?
C7 C6 C5 128.41(17) . . ?
C7 C6 S1 111.11(14) . . ?
C6 C7 H7 123.8 . . ?
C6 C7 C8 112.38(19) . . ?
C8 C7 H7 123.8 . . ?
C7 C8 H8 123.6 . . ?
C9 C8 C7 112.88(18) . . ?
C9 C8 H8 123.6 . . ?
C8 C9 H9 124.0 . . ?
C8 C9 S1 112.05(15) . . ?
S1 C9 H9 124.0 . . ?
C5 C10 C11 126.98(15) . . ?
N2 C10 C5 126.09(15) . . ?
N2 C10 C11 106.91(14) . . ?
C10 C11 H11 125.9 . . ?
C12 C11 C10 108.14(15) . . ?
C12 C11 H11 125.9 . . ?
C11 C12 H12 125.8 . . ?
C11 C12 C13 108.35(14) . . ?
C13 C12 H12 125.8 . . ?
C14 C13 C12 126.85(15) . . ?
N2 C13 C12 106.71(14) . . ?
N2 C13 C14 126.40(15) . . ?
C13 C14 C15 116.31(14) . . ?
C13 C14 C19 125.19(15) . . ?
C19 C14 C15 118.49(14) . . ?
C14 C15 S2 123.11(13) . . ?
C14 C15 S2A 121.3(2) . . ?
C16 C15 C14 127.0(4) . . ?
C16 C15 S2 109.9(4) . . ?
C16A C15 C14 123.2(10) . . ?
C16A C15 S2A 115.0(10) . . ?
C15 C16 H16 125.3 . . ?
C15 C16 C17 109.4(5) . . ?
C17 C16 H16 125.3 . . ?
C16 C17 H17 124.8 . . ?
C18 C17 C16 110.4(4) . . ?
C18 C17 H17 124.8 . . ?
C17 C18 H18 122.2 . . ?
C17 C18 S2 115.5(2) . . ?
S2 C18 H18 122.2 . . ?
C15 C16A H16A 122.8 . . ?
C15 C16A C17A 114.5(13) . . ?
C17A C16A H16A 122.8 . . ?
C16A C17A H17A 125.6 . . ?
C16A C17A C18A 108.8(16) . . ?
C18A C17A H17A 125.6 . . ?
C17A C18A H18A 125.2 . . ?
C17A C18A S2A 109.7(15) . . ?
S2A C18A H18A 125.2 . . ?
C14 C19 C20 124.25(15) . . ?
N3 C19 C14 125.39(15) . . ?
N3 C19 C20 110.35(14) . . ?
C19 C20 H20 126.5 . . ?
C21 C20 C19 106.99(15) . . ?
C21 C20 H20 126.5 . . ?
C20 C21 H21 126.6 . . ?
C20 C21 C22 106.85(15) . . ?
C22 C21 H21 126.6 . . ?
C23 C22 C21 123.75(15) . . ?
N3 C22 C21 110.45(14) . . ?
N3 C22 C23 125.80(15) . . ?
C22 C23 C24 118.33(15) . . ?
C28 C23 C22 126.04(15) . . ?
C28 C23 C24 115.50(14) . . ?
C23 C24 S3 123.94(14) . . ?
C23 C24 S3A 123.0(5) . . ?
C25 C24 C23 127.4(5) . . ?
C25 C24 S3 108.6(5) . . ?
C25A C24 C23 124.0(8) . . ?
C25A C24 S3A 110.8(9) . . ?
C24 C25 H25 122.6 . . ?
C24 C25 C26 114.8(8) . . ?
C26 C25 H25 122.6 . . ?
C25 C26 H26 124.7 . . ?
C27 C26 C25 110.5(4) . . ?
C27 C26 H26 124.7 . . ?
C26 C27 H27 123.9 . . ?
C26 C27 S3 112.2(2) . . ?
S3 C27 H27 123.9 . . ?
C24 C25A H25A 126.6 . . ?
C24 C25A C26A 106.9(14) . . ?
C26A C25A H25A 126.6 . . ?
C25A C26A H26A 125.9 . . ?
C27A C26A C25A 108.2(14) . . ?
C27A C26A H26A 125.9 . . ?
C26A C27A H27A 124.6 . . ?
C26A C27A S3A 110.9(14) . . ?
S3A C27A H27A 124.6 . . ?
C23 C28 C29 126.49(16) . . ?
N4 C28 C23 126.62(15) . . ?
N4 C28 C29 106.86(15) . . ?
C28 C29 H29 125.8 . . ?
C30 C29 C28 108.43(15) . . ?
C30 C29 H29 125.8 . . ?
C29 C30 H30 126.1 . . ?
C29 C30 C31 107.73(15) . . ?
C31 C30 H30 126.1 . . ?
C32 C31 C30 126.76(15) . . ?
N4 C31 C30 107.14(15) . . ?
N4 C31 C32 126.10(15) . . ?
C1 C32 C33 118.08(15) . . ?
C31 C32 C1 125.12(15) . . ?
C31 C32 C33 116.79(14) . . ?
C34 C33 C32 119.93(15) . . ?
C38 C33 C32 119.93(15) . . ?
C38 C33 C34 120.14(15) . . ?
C33 C34 H34 119.9 . . ?
C35 C34 C33 120.15(16) . . ?
C35 C34 H34 119.9 . . ?
C34 C35 C36 119.93(16) . . ?
O1 C35 C34 124.60(16) . . ?
O1 C35 C36 115.46(14) . . ?
C37 C36 C35 119.59(15) . . ?
O2 C36 C35 119.70(15) . . ?
O2 C36 C37 120.61(16) . . ?
C36 C37 C38 120.35(16) . . ?
O3 C37 C36 115.66(14) . . ?
O3 C37 C38 123.99(16) . . ?
C33 C38 C37 119.81(16) . . ?
C33 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O1 C39 H39A 109.5 . . ?
O1 C39 H39B 109.5 . . ?
O1 C39 H39C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O2 C40 H40A 109.5 . . ?
O2 C40 H40B 109.5 . . ?
O2 C40 H40C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O3 C41 H41A 109.5 . . ?
O3 C41 H41B 109.5 . . ?
O3 C41 H41C 109.5 . . ?
C4 N1 C1 105.25(13) . . ?
C10 N2 C13 109.88(14) . . ?
C10 N2 H2A 126.7(15) . . ?
C13 N2 H2A 123.4(15) . . ?
C22 N3 C19 105.36(13) . . ?
C28 N4 C31 109.82(14) . . ?
C28 N4 H4 124.3(15) . . ?
C31 N4 H4 125.9(15) . . ?
C35 O1 C39 117.55(13) . . ?
C36 O2 C40 114.39(15) . . ?
C37 O3 C41 116.65(14) . . ?
C9 S1 C6 91.57(10) . . ?
C18 S2 C15 94.89(13) . . ?
C18A S2A C15 87.8(10) . . ?
C24 S3 C27 93.91(14) . . ?
C24 S3A C27A 90.3(9) . . ?

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
C1 C2 C3 C4 0.47(19) . . . . ?
C1 C32 C33 C34 114.05(18) . . . . ?
C1 C32 C33 C38 -65.9(2) . . . . ?
C2 C1 C32 C31 176.51(17) . . . . ?
C2 C1 C32 C33 -2.4(3) . . . . ?
C2 C1 N1 C4 0.05(18) . . . . ?
C2 C3 C4 C5 176.84(16) . . . . ?
C2 C3 C4 N1 -0.5(2) . . . . ?
C3 C4 C5 C6 6.5(2) . . . . ?
C3 C4 C5 C10 -172.35(16) . . . . ?
C3 C4 N1 C1 0.25(18) . . . . ?
C4 C5 C6 C7 -111.2(2) . . . . ?
C4 C5 C6 S1 69.44(19) . . . . ?
C4 C5 C10 C11 -177.78(17) . . . . ?
C4 C5 C10 N2 0.6(3) . . . . ?
C5 C4 N1 C1 -176.96(16) . . . . ?
C5 C6 C7 C8 179.99(16) . . . . ?
C5 C6 S1 C9 179.94(14) . . . . ?
C5 C10 C11 C12 178.73(16) . . . . ?
C5 C10 N2 C13 -177.89(15) . . . . ?
C6 C5 C10 C11 3.3(3) . . . . ?
C6 C5 C10 N2 -178.29(15) . . . . ?
C6 C7 C8 C9 0.4(2) . . . . ?
C7 C6 S1 C9 0.46(14) . . . . ?
C7 C8 C9 S1 -0.1(2) . . . . ?
C8 C9 S1 C6 -0.22(15) . . . . ?
C10 C5 C6 C7 67.8(2) . . . . ?
C10 C5 C6 S1 -111.59(15) . . . . ?
C10 C11 C12 C13 -0.9(2) . . . . ?
C11 C10 N2 C13 0.75(18) . . . . ?
C11 C12 C13 C14 -176.62(17) . . . . ?
C11 C12 C13 N2 1.33(19) . . . . ?
C12 C13 C14 C15 -3.5(3) . . . . ?
C12 C13 C14 C19 176.10(17) . . . . ?
C12 C13 N2 C10 -1.27(18) . . . . ?
C13 C14 C15 C16 -103.8(5) . . . . ?
C13 C14 C15 C16A 65.5(17) . . . . ?
C13 C14 C15 S2 74.0(2) . . . . ?
C13 C14 C15 S2A -105.6(3) . . . . ?
C13 C14 C19 C20 -178.21(17) . . . . ?
C13 C14 C19 N3 1.0(3) . . . . ?
C14 C13 N2 C10 176.69(16) . . . . ?
C14 C15 C16 C17 178.4(4) . . . . ?
C14 C15 C16A C17A -175(2) . . . . ?
C14 C15 S2 C18 -179.24(19) . . . . ?
C14 C15 S2A C18A -175(2) . . . . ?
C14 C19 C20 C21 179.69(17) . . . . ?
C14 C19 N3 C22 -179.94(16) . . . . ?
C15 C14 C19 C20 1.4(3) . . . . ?
C15 C14 C19 N3 -179.44(16) . . . . ?
C15 C16 C17 C18 0.8(9) . . . . ?
C15 C16A C17A C18A -12(5) . . . . ?
C16 C15 S2 C18 -1.1(5) . . . . ?
C16 C17 C18 S2 -1.7(8) . . . . ?
C17 C18 S2 C15 1.7(4) . . . . ?
C16A C15 S2A C18A 13(3) . . . . ?
C16A C17A C18A S2A 21(6) . . . . ?
C17A C18A S2A C15 -19(4) . . . . ?
C19 C14 C15 C16 76.5(5) . . . . ?
C19 C14 C15 C16A -114.2(17) . . . . ?
C19 C14 C15 S2 -105.66(18) . . . . ?
C19 C14 C15 S2A 74.8(4) . . . . ?
C19 C20 C21 C22 0.0(2) . . . . ?
C20 C19 N3 C22 -0.64(19) . . . . ?
C20 C21 C22 C23 179.13(17) . . . . ?
C20 C21 C22 N3 -0.4(2) . . . . ?
C21 C22 C23 C24 -6.3(3) . . . . ?
C21 C22 C23 C28 177.97(17) . . . . ?
C21 C22 N3 C19 0.66(19) . . . . ?
C22 C23 C24 C25 -76.6(9) . . . . ?
C22 C23 C24 C25A 80.0(12) . . . . ?
C22 C23 C24 S3 106.34(18) . . . . ?
C22 C23 C24 S3A -81.9(9) . . . . ?
C22 C23 C28 C29 177.73(17) . . . . ?
C22 C23 C28 N4 -0.3(3) . . . . ?
C23 C22 N3 C19 -178.91(16) . . . . ?
C23 C24 C25 C26 -177.3(6) . . . . ?
C23 C24 C25A C26A 157.7(16) . . . . ?
C23 C24 S3 C27 177.72(18) . . . . ?
C23 C24 S3A C27A -171(2) . . . . ?
C23 C28 C29 C30 -177.76(17) . . . . ?
C23 C28 N4 C31 177.43(16) . . . . ?
C24 C23 C28 C29 1.9(3) . . . . ?
C24 C23 C28 N4 -176.08(16) . . . . ?
C24 C25 C26 C27 -0.4(14) . . . . ?
C24 C25A C26A C27A 34(4) . . . . ?
C25 C24 S3 C27 0.2(7) . . . . ?
C25 C26 C27 S3 0.6(9) . . . . ?
C26 C27 S3 C24 -0.4(4) . . . . ?
C25A C24 S3A C27A 25(3) . . . . ?
C25A C26A C27A S3A -16(5) . . . . ?
C26A C27A S3A C24 -5(4) . . . . ?
C28 C23 C24 C25 99.6(9) . . . . ?
C28 C23 C24 C25A -103.9(12) . . . . ?
C28 C23 C24 S3 -77.5(2) . . . . ?
C28 C23 C24 S3A 94.3(9) . . . . ?
C28 C29 C30 C31 0.0(2) . . . . ?
C29 C28 N4 C31 -0.88(19) . . . . ?
C29 C30 C31 C32 179.18(17) . . . . ?
C29 C30 C31 N4 -0.5(2) . . . . ?
C30 C31 C32 C1 179.62(17) . . . . ?
C30 C31 C32 C33 -1.4(3) . . . . ?
C30 C31 N4 C28 0.86(19) . . . . ?
C31 C32 C33 C34 -65.0(2) . . . . ?
C31 C32 C33 C38 115.06(18) . . . . ?
C32 C1 C2 C3 -177.73(16) . . . . ?
C32 C1 N1 C4 177.39(16) . . . . ?
C32 C31 N4 C28 -178.82(16) . . . . ?
C32 C33 C34 C35 178.88(15) . . . . ?
C32 C33 C38 C37 -179.00(15) . . . . ?
C33 C34 C35 C36 -0.1(2) . . . . ?
C33 C34 C35 O1 178.94(15) . . . . ?
C34 C33 C38 C37 1.0(2) . . . . ?
C34 C35 C36 C37 1.5(3) . . . . ?
C34 C35 C36 O2 -175.07(15) . . . . ?
C34 C35 O1 C39 -4.3(2) . . . . ?
C35 C36 C37 C38 -1.6(3) . . . . ?
C35 C36 C37 O3 177.91(15) . . . . ?
C35 C36 O2 C40 -101.1(2) . . . . ?
C36 C35 O1 C39 174.81(15) . . . . ?
C36 C37 C38 C33 0.3(3) . . . . ?
C36 C37 O3 C41 -175.85(18) . . . . ?
C37 C36 O2 C40 82.4(2) . . . . ?
C38 C33 C34 C35 -1.2(2) . . . . ?
C38 C37 O3 C41 3.6(3) . . . . ?
N1 C1 C2 C3 -0.3(2) . . . . ?
N1 C1 C32 C31 -0.5(3) . . . . ?
N1 C1 C32 C33 -179.42(15) . . . . ?
N1 C4 C5 C6 -176.61(15) . . . . ?
N1 C4 C5 C10 4.5(3) . . . . ?
N2 C10 C11 C12 0.10(19) . . . . ?
N2 C13 C14 C15 178.96(16) . . . . ?
N2 C13 C14 C19 -1.5(3) . . . . ?
N3 C19 C20 C21 0.4(2) . . . . ?
N3 C22 C23 C24 173.20(16) . . . . ?
N3 C22 C23 C28 -2.5(3) . . . . ?
N4 C28 C29 C30 0.5(2) . . . . ?
N4 C31 C32 C1 -0.8(3) . . . . ?
N4 C31 C32 C33 178.19(16) . . . . ?
O1 C35 C36 C37 -177.65(15) . . . . ?
O1 C35 C36 O2 5.8(2) . . . . ?
O2 C36 C37 C38 174.91(16) . . . . ?
O2 C36 C37 O3 -5.6(2) . . . . ?
O3 C37 C38 C33 -179.12(17) . . . . ?
S1 C6 C7 C8 -0.59(19) . . . . ?
S2 C15 C16 C17 0.3(8) . . . . ?
S2A C15 C16A C17A -3(3) . . . . ?
S3 C24 C25 C26 0.1(13) . . . . ?
S3A C24 C25A C26A -38(2) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.000 239.1 64.0 (C6H14)0.32
2 0.500 0.500 0.500 239.1 64.0 (C6H14)0.32

_olex2_submission_original_sample_id 'Compound 8'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_comp-6
_database_code_depnum_ccdc_archive 'CCDC 1574876'
_audit_update_record             
;
2018-11-04 deposited with the CCDC.
2018-12-12 downloaded from the CCDC.
;
_audit_creation_date             2018-11-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H24 N4 O S2.8, 0.2(S)'
_chemical_formula_sum            'C38 H24 N4 O S3'
_chemical_formula_weight         648.79
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.6311(3)
_cell_length_b                   11.1557(5)
_cell_length_c                   21.0852(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.419(4)
_cell_angle_gamma                90
_cell_volume                     1556.99(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17157
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.48
_cell_measurement_theta_min      1.83
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.921
_exptl_absorpt_coefficient_mu    0.277
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0907
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            14651
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.230
_diffrn_reflns_theta_max         25.230
_diffrn_reflns_theta_min         1.935
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2187
_reflns_number_total             2775
_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       'STOE X-AREA'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_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    'ShelXL (Sheldrick, 2015)'
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         2775
_refine_ls_number_restraints     163
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0835
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0729P)²+1.6599P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1883
_refine_ls_wR_factor_ref         0.2002
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All O(H) groups
2. Shared sites
{S1, C1A}
{C16, S1A}
3. Restrained distances
 C11-S2 = C11-S2A = C14-S2 = C14A-S2A
 1.7 with sigma of 0.02
 C11-C12 = C12-C13 = C13-C14 = C11-C12A = C12A-C13A = C13A-C14A
 1.4 with sigma of 0.02
 C11-C19 = C19-C20 = C20-C21 = C21-C22 = C22-C23
 1.38 with sigma of 0.02
 H7-H1B
 -2 with sigma of 0.01
 C22A-C21A \\sim C20A-C21A
 with sigma of 0.001
 C22A-O1A \\sim O1A-C20A
 with sigma of 0.0001
 C5-C15 \\sim C11A-C5
 with sigma of 0.001
 O1-C21 \\sim O1A-C21A
 with sigma of 0.001
 C23A-C5 \\sim C5-C19A
 with sigma of 0.001
4. Restrained planarity
 C11, C19, C20, C21, C22, C23, O1
 with sigma of 0.02
 S2, C11, C12, C13, C14
 with sigma of 0.02
 S2A, C11, C12A, C13A, C14A
 with sigma of 0.02
 C5, C11A, C23A, C22A, C21A, C20A, C19A, O1A
 with sigma of 0.0001
5. Uiso/Uaniso restraints and constraints
C13A \\sim C14A \\sim S2A: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
C11 \\sim C12 \\sim C13: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S1) = Uanis(C1A)
Uanis(C16) = Uanis(S1A)
6. Rigid body (RIGU) restrains
 C11, O1, C19, C20, C21, C22, C23, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C11, S2A, C14A, C12A, C13A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C11, S2, C12, C13, C14
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C11, C12, C13, C14, S2
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O1A, C11A, C20A, C21A, C22A, C23A, C19A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7. Others
 Fixed Sof: C15(0.9) C16(0.8) H16(0.8) C17(0.9) H17(0.9) C18(0.9) H18(0.9)
 S1(0.8) S2(0.3) C12(0.3) H12(0.3) C13(0.3) H13(0.3) C14(0.3) H14(0.3) S2A(0.3)
 C14A(0.3) H14A(0.3) C12A(0.3) H12A(0.3) C13A(0.3) H13A(0.3) O1(0.4) H1B(0.4)
 C19(0.4) H19(0.4) C20(0.4) H20(0.4) C21(0.4) C22(0.4) H22(0.4) C23(0.4)
 H23(0.4) O1A(0.1) H1AA(0.1) C11A(0.1) C19A(0.1) H19A(0.1) C20A(0.1) H20A(0.1)
 C21A(0.1) C22A(0.1) H22A(0.1) C23A(0.1) H23A(0.1) C1A(0.1) H1A(0.1) S1A(0.1)
 Fixed Uiso: O1A(0.05) C11A(0.05) C19A(0.05) C20A(0.05) C21A(0.05) C22A(0.05)
 C23A(0.05)
8.a Riding coordinates:
 C1A(H1A)
8.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C7(H7), C8(H8), C16(H16), C17(H17), C18(H18), N1(H1),
 C12(H12), C13(H13), C14(H14), C14A(H14A), C12A(H12A), C13A(H13A), C19(H19),
 C20(H20), C22(H22), C23(H23), C19A(H19A), C20A(H20A), C22A(H22A), C23A(H23A)
8.c Fitted hexagon refined as free rotating group:
 C11A(C19A,C20A,C21A,C22A,C23A)
8.d Idealised tetrahedral OH refined as rotating group:
 O1(H1B), O1A(H1AA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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
C1 C 0.8891(6) 0.2666(3) -0.07400(16) 0.0658(9) Uani 1 1 d . . . . .
C2 C 0.7618(6) 0.1654(4) -0.07069(19) 0.0729(10) Uani 1 1 d . . . . .
H2 H 0.762284 0.097402 -0.097827 0.088 Uiso 1 1 calc R . . . .
C3 C 0.6386(6) 0.1817(4) -0.02210(18) 0.0732(10) Uani 1 1 d . . . . .
H3 H 0.539926 0.126640 -0.009026 0.088 Uiso 1 1 calc R . . . .
C4 C 0.6830(5) 0.2951(3) 0.00564(16) 0.0640(9) Uani 1 1 d . . . . .
C5 C 0.59515(2) 0.34762(2) 0.05784(2) 0.0627(9) Uani 1 1 d D . . . .
C6 C 0.6514(5) 0.4591(3) 0.08504(15) 0.0624(9) Uani 1 1 d . . . . .
C7 C 0.5420(6) 0.5153(4) 0.13445(18) 0.0771(11) Uani 1 1 d . . . . .
H7 H 0.423805 0.485321 0.152316 0.092 Uiso 1 1 calc DR . . . .
C8 C 0.6391(6) 0.6180(4) 0.15037(19) 0.0794(11) Uani 1 1 d . . . . .
H8 H 0.603468 0.674307 0.181604 0.095 Uiso 1 1 calc R . . . .
C9 C 0.8093(6) 0.6254(4) 0.11014(16) 0.0657(9) Uani 1 1 d . . . . .
C10 C 0.9505(6) 0.7185(3) 0.11354(16) 0.0643(8) Uani 1 1 d . U . . .
C11 C 0.9308(5) 0.8105(3) 0.16369(15) 0.0685(6) Uani 1 1 d D U . . .
C15 C 0.4335(3) 0.2789(3) 0.08604(15) 0.0664(10) Uani 0.9 1 d D . P A 1
C16 C 0.2358(6) 0.2455(5) 0.05850(19) 0.1086(15) Uani 0.8 1 d . . P A 1
H16 H 0.185421 0.265497 0.016704 0.130 Uiso 0.8 1 calc R . P A 1
C17 C 0.1288(7) 0.1793(6) 0.1025(3) 0.0979(16) Uani 0.9 1 d . . P A 1
H17 H -0.006435 0.153652 0.093417 0.118 Uiso 0.9 1 calc R . P A 1
C18 C 0.2246(8) 0.1562(4) 0.1550(2) 0.0854(14) Uani 0.9 1 d . . P A 1
H18 H 0.172242 0.107894 0.187312 0.103 Uiso 0.9 1 calc R . P A 1
N1 N 0.8346(4) 0.3447(3) -0.02754(13) 0.0621(7) Uani 1 1 d . . . . .
H1 H 0.888742 0.415717 -0.020146 0.075 Uiso 1 1 calc R . . . .
N2 N 0.8122(4) 0.5275(3) 0.07060(13) 0.0612(7) Uani 1 1 d . . . . .
S1 S 0.4545(2) 0.22043(15) 0.16104(7) 0.0972(5) Uani 0.8 1 d . . P A 1
S2 S 1.0917(6) 0.8258(4) 0.23103(17) 0.0637(10) Uani 0.3 1 d D U P B 1
C12 C 0.7883(17) 0.8981(9) 0.1709(5) 0.0687(7) Uani 0.3 1 d D U P B 1
H12 H 0.680859 0.907719 0.139483 0.082 Uiso 0.3 1 calc R . P B 1
C13 C 0.800(2) 0.9750(13) 0.2253(6) 0.0685(8) Uani 0.3 1 d D U P B 1
H13 H 0.709898 1.038180 0.234127 0.082 Uiso 0.3 1 calc R . P B 1
C14 C 0.9635(19) 0.9407(11) 0.2615(7) 0.061(3) Uani 0.3 1 d D U P B 1
H14 H 1.003262 0.977925 0.300852 0.073 Uiso 0.3 1 calc R . P B 1
S2A S 0.7496(6) 0.9389(3) 0.15482(17) 0.0711(7) Uani 0.3 1 d D U P B 2
C14A C 0.8194(19) 0.9902(12) 0.2295(6) 0.0710(7) Uani 0.3 1 d D U P B 2
H14A H 0.761579 1.060015 0.246734 0.085 Uiso 0.3 1 calc R . P B 2
C12A C 1.0198(14) 0.8273(10) 0.2246(5) 0.062(3) Uani 0.3 1 d D U P B 2
H12A H 1.119930 0.772624 0.240827 0.075 Uiso 0.3 1 calc R . P B 2
C13A C 0.963(2) 0.9244(12) 0.2624(8) 0.0709(8) Uani 0.3 1 d D U P B 2
H13A H 1.016389 0.941248 0.304305 0.085 Uiso 0.3 1 calc R . P B 2
O1 O 0.8801(11) 1.0082(4) 0.31712(15) 0.118(2) Uani 0.4 1 d D U P B 3
H1B H 0.808247 1.068046 0.306969 0.142 Uiso 0.4 1 calc DGR . P B 3
C19 C 0.7661(13) 0.8718(6) 0.1635(4) 0.090(2) Uani 0.4 1 d D U P B 3
H19 H 0.664289 0.870423 0.129868 0.108 Uiso 0.4 1 calc R . P B 3
C20 C 0.7548(14) 0.9401(7) 0.2181(4) 0.091(3) Uani 0.4 1 d D U P B 3
H20 H 0.638310 0.988139 0.222599 0.110 Uiso 0.4 1 calc R . P B 3
C21 C 0.9046(11) 0.9412(4) 0.26578(16) 0.067(2) Uani 0.4 1 d D U P B 3
C22 C 1.0756(13) 0.8701(8) 0.2605(4) 0.0628(18) Uani 0.4 1 d D U P B 3
H22 H 1.178597 0.871233 0.293843 0.075 Uiso 0.4 1 calc R . P B 3
C23 C 1.0985(17) 0.8006(9) 0.2101(4) 0.0555(18) Uani 0.4 1 d D U P B 3
H23 H 1.212237 0.750385 0.205253 0.067 Uiso 0.4 1 calc R . P B 3
O1A O -0.01834(4) 0.07428(2) 0.15647(2) 0.050 Uiso 0.1 1 d D U P A 3
H1AA H 0.008167 0.062758 0.195449 0.060 Uiso 0.1 1 calc GR . P A 3
C11A C 0.43359(2) 0.27564(2) 0.08382(2) 0.050 Uiso 0.1 1 d D U P A 3
C19A C 0.45664(2) 0.23143(2) 0.14546(2) 0.050 Uiso 0.1 1 d DG U P A 3
H19A H 0.576772 0.247724 0.170808 0.060 Uiso 0.1 1 calc R . P A 3
C20A C 0.30393(2) 0.16339(2) 0.17001(2) 0.050 Uiso 0.1 1 d DG U P A 3
H20A H 0.319688 0.133183 0.212138 0.060 Uiso 0.1 1 calc R . P A 3
C21A C 0.12816(2) 0.13956(2) 0.13292(2) 0.050 Uiso 0.1 1 d DG U P A 3
C22A C 0.10510(2) 0.18376(2) 0.07128(2) 0.050 Uiso 0.1 1 d DG U P A 3
H22A H -0.015029 0.167468 0.045929 0.060 Uiso 0.1 1 calc R . P A 3
C23A C 0.25781(2) 0.25180(2) 0.04673(2) 0.050 Uiso 0.1 1 d DG U P A 3
H23A H 0.242055 0.282009 0.004598 0.060 Uiso 0.1 1 calc R . P A 3
C1A C 0.4545(2) 0.22043(15) 0.16104(7) 0.0972(5) Uani 0.1 1 d . . P C 2
H1A H 0.553541 0.204918 0.187980 0.117 Uiso 0.1 1 d R . P C 1
S1A S 0.2358(6) 0.2455(5) 0.05850(19) 0.1086(15) Uani 0.1 1 d . . P D 2


_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
C1 C2 1.414(5) . ?
C1 C10 1.400(5) 3_765 ?
C1 N1 1.375(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.360(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.418(5) . ?
C4 C5 1.404(4) . ?
C4 N1 1.375(4) . ?
C5 C6 1.410(4) . ?
C5 C15 1.4713(10) . ?
C5 C11A 1.4706 . ?
C6 C7 1.447(5) . ?
C6 N2 1.361(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.347(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.454(5) . ?
C9 C10 1.397(5) . ?
C9 N2 1.375(5) . ?
C10 C11 1.485(5) . ?
C11 S2 1.733(4) . ?
C11 C12 1.374(12) . ?
C11 S2A 1.872(5) . ?
C11 C12A 1.394(11) . ?
C11 C19 1.288(9) . ?
C11 C23 1.441(11) . ?
C15 C16 1.451(5) . ?
C15 S1 1.709(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.410(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.270(7) . ?
C18 H18 0.9500 . ?
C18 S1 1.683(5) . ?
N1 H1 0.8800 . ?
S1 H1A 0.8599 . ?
S2 C14 1.687(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.431(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.343(15) . ?
C14 H14 0.9500 . ?
S2A C14A 1.713(12) . ?
C14A H14A 0.9500 . ?
C14A C13A 1.359(15) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.411(15) . ?
C13A H13A 0.9500 . ?
O1 H1B 0.8400 . ?
O1 C21 1.3339(11) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.371(10) . ?
C21 C22 1.393(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.332(10) . ?
C23 H23 0.9500 . ?
O1A H1AA 0.8400 . ?
O1A C21A 1.3335 . ?
C11A C19A 1.3900 . ?
C11A C23A 1.3900 . ?
C19A H19A 0.9500 . ?
C19A C20A 1.3900 . ?
C20A H20A 0.9500 . ?
C20A C21A 1.3900 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9500 . ?
C22A C23A 1.3900 . ?
C23A H23A 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
C10 C1 C2 126.9(4) 3_765 . ?
N1 C1 C2 106.7(3) . . ?
N1 C1 C10 126.2(3) . 3_765 ?
C1 C2 H2 125.7 . . ?
C3 C2 C1 108.5(4) . . ?
C3 C2 H2 125.7 . . ?
C2 C3 H3 125.9 . . ?
C2 C3 C4 108.1(4) . . ?
C4 C3 H3 125.9 . . ?
C5 C4 C3 127.6(3) . . ?
N1 C4 C3 106.8(3) . . ?
N1 C4 C5 125.6(3) . . ?
C4 C5 C6 125.1(2) . . ?
C4 C5 C15 116.5(2) . . ?
C4 C5 C11A 114.19(15) . . ?
C6 C5 C15 118.4(2) . . ?
C6 C5 C11A 120.72(14) . . ?
C5 C6 C7 122.9(3) . . ?
N2 C6 C5 126.5(3) . . ?
N2 C6 C7 110.6(3) . . ?
C6 C7 H7 126.4 . . ?
C8 C7 C6 107.2(4) . . ?
C8 C7 H7 126.4 . . ?
C7 C8 H8 126.9 . . ?
C7 C8 C9 106.2(4) . . ?
C9 C8 H8 126.9 . . ?
C10 C9 C8 123.6(4) . . ?
N2 C9 C8 110.3(3) . . ?
N2 C9 C10 126.0(3) . . ?
C1 C10 C11 116.4(3) 3_765 . ?
C9 C10 C1 126.0(3) . 3_765 ?
C9 C10 C11 117.6(3) . . ?
C10 C11 S2 125.1(3) . . ?
C10 C11 S2A 122.7(3) . . ?
C12 C11 C10 131.4(6) . . ?
C12 C11 S2 103.5(6) . . ?
C12A C11 C10 134.3(6) . . ?
C12A C11 S2A 102.9(6) . . ?
C19 C11 C10 118.4(5) . . ?
C19 C11 C23 131.5(6) . . ?
C23 C11 C10 109.5(5) . . ?
C5 C15 S1 123.49(19) . . ?
C16 C15 C5 129.4(3) . . ?
C16 C15 S1 107.09(17) . . ?
C15 C16 H16 124.8 . . ?
C17 C16 C15 110.5(3) . . ?
C17 C16 H16 124.8 . . ?
C16 C17 H17 122.1 . . ?
C18 C17 C16 115.8(4) . . ?
C18 C17 H17 122.1 . . ?
C17 C18 H18 123.7 . . ?
C17 C18 S1 112.5(4) . . ?
S1 C18 H18 123.7 . . ?
C1 N1 H1 125.1 . . ?
C4 N1 C1 109.8(3) . . ?
C4 N1 H1 125.1 . . ?
C6 N2 C9 105.7(3) . . ?
C15 S1 H1A 134.8 . . ?
C18 S1 C15 93.98(19) . . ?
C18 S1 H1A 128.1 . . ?
C14 S2 C11 95.0(6) . . ?
C11 C12 H12 119.7 . . ?
C11 C12 C13 120.7(11) . . ?
C13 C12 H12 119.7 . . ?
C12 C13 H13 126.6 . . ?
C14 C13 C12 106.8(13) . . ?
C14 C13 H13 126.6 . . ?
S2 C14 H14 123.0 . . ?
C13 C14 S2 114.0(12) . . ?
C13 C14 H14 123.0 . . ?
C14A S2A C11 91.6(5) . . ?
S2A C14A H14A 122.2 . . ?
C13A C14A S2A 115.6(12) . . ?
C13A C14A H14A 122.2 . . ?
C11 C12A H12A 119.6 . . ?
C11 C12A C13A 120.8(11) . . ?
C13A C12A H12A 119.6 . . ?
C14A C13A C12A 109.2(14) . . ?
C14A C13A H13A 125.4 . . ?
C12A C13A H13A 125.4 . . ?
C21 O1 H1B 109.5 . . ?
C11 C19 H19 123.9 . . ?
C11 C19 C20 112.2(8) . . ?
C20 C19 H19 123.9 . . ?
C19 C20 H20 118.6 . . ?
C21 C20 C19 122.8(8) . . ?
C21 C20 H20 118.6 . . ?
O1 C21 C20 118.9(7) . . ?
O1 C21 C22 121.5(7) . . ?
C20 C21 C22 119.6(6) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.8(9) . . ?
C23 C22 H22 119.1 . . ?
C11 C23 H23 123.9 . . ?
C22 C23 C11 112.2(9) . . ?
C22 C23 H23 123.9 . . ?
C21A O1A H1AA 109.5 . . ?
C19A C11A C5 120.0 . . ?
C19A C11A C23A 120.0 . . ?
C23A C11A C5 120.0 . . ?
C11A C19A H19A 120.0 . . ?
C11A C19A C20A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C19A C20A C21A 120.0 . . ?
C21A C20A H20A 120.0 . . ?
O1A C21A C20A 120.0 . . ?
O1A C21A C22A 120.0 . . ?
C22A C21A C20A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C11A C23A H23A 120.0 . . ?
C22A C23A C11A 120.0 . . ?
C22A C23A H23A 120.0 . . ?

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
C1 C2 C3 C4 1.1(4) . . . . ?
C1 C10 C11 S2 -71.5(4) 3_765 . . . ?
C1 C10 C11 C12 110.9(5) 3_765 . . . ?
C1 C10 C11 S2A 98.8(4) 3_765 . . . ?
C1 C10 C11 C12A -83.5(6) 3_765 . . . ?
C1 C10 C11 C19 120.3(4) 3_765 . . . ?
C1 C10 C11 C23 -67.9(5) 3_765 . . . ?
C2 C1 N1 C4 1.6(4) . . . . ?
C2 C3 C4 C5 -178.7(3) . . . . ?
C2 C3 C4 N1 -0.1(4) . . . . ?
C3 C4 C5 C6 177.3(3) . . . . ?
C3 C4 C5 C15 -2.1(4) . . . . ?
C3 C4 C5 C11A -2.5(4) . . . . ?
C3 C4 N1 C1 -1.0(4) . . . . ?
C4 C5 C6 C7 173.2(3) . . . . ?
C4 C5 C6 N2 -8.0(4) . . . . ?
C4 C5 C15 C16 -64.6(5) . . . . ?
C4 C5 C15 S1 114.2(3) . . . . ?
C4 C5 C11A C19A 116.52(15) . . . . ?
C4 C5 C11A C23A -63.48(15) . . . . ?
C5 C4 N1 C1 177.6(3) . . . . ?
C5 C6 C7 C8 178.4(3) . . . . ?
C5 C6 N2 C9 -178.3(3) . . . . ?
C5 C15 C16 C17 180.0(4) . . . . ?
C5 C15 S1 C18 -178.0(3) . . . . ?
C5 C11A C19A C20A 180.0 . . . . ?
C5 C11A C23A C22A 180.0 . . . . ?
C6 C5 C15 C16 116.0(4) . . . . ?
C6 C5 C15 S1 -65.2(3) . . . . ?
C6 C5 C11A C19A -63.30(15) . . . . ?
C6 C5 C11A C23A 116.70(15) . . . . ?
C6 C7 C8 C9 0.3(4) . . . . ?
C7 C6 N2 C9 0.7(4) . . . . ?
C7 C8 C9 C10 -178.3(4) . . . . ?
C7 C8 C9 N2 0.1(4) . . . . ?
C8 C9 C10 C1 -176.6(4) . . . 3_765 ?
C8 C9 C10 C11 3.7(5) . . . . ?
C8 C9 N2 C6 -0.5(4) . . . . ?
C9 C10 C11 S2 108.2(4) . . . . ?
C9 C10 C11 C12 -69.4(6) . . . . ?
C9 C10 C11 S2A -81.5(4) . . . . ?
C9 C10 C11 C12A 96.3(6) . . . . ?
C9 C10 C11 C19 -59.9(5) . . . . ?
C9 C10 C11 C23 111.9(5) . . . . ?
C10 C1 C2 C3 174.0(4) 3_765 . . . ?
C10 C1 N1 C4 -174.1(3) 3_765 . . . ?
C10 C9 N2 C6 177.9(3) . . . . ?
C10 C11 S2 C14 -178.1(5) . . . . ?
C10 C11 C12 C13 178.3(6) . . . . ?
C10 C11 S2A C14A 178.4(5) . . . . ?
C10 C11 C12A C13A -177.9(6) . . . . ?
C10 C11 C19 C20 170.4(3) . . . . ?
C10 C11 C23 C22 -171.7(6) . . . . ?
C11 S2 C14 C13 -0.4(6) . . . . ?
C11 C12 C13 C14 -0.6(7) . . . . ?
C11 S2A C14A C13A -0.2(6) . . . . ?
C11 C12A C13A C14A -0.3(7) . . . . ?
C11 C19 C20 C21 0.5(4) . . . . ?
C15 C5 C6 C7 -7.5(4) . . . . ?
C15 C5 C6 N2 171.4(3) . . . . ?
C15 C16 C17 C18 -3.5(7) . . . . ?
C16 C15 S1 C18 1.0(4) . . . . ?
C16 C17 C18 S1 4.3(7) . . . . ?
C17 C18 S1 C15 -3.0(5) . . . . ?
N1 C1 C2 C3 -1.7(4) . . . . ?
N1 C4 C5 C6 -1.0(4) . . . . ?
N1 C4 C5 C15 179.6(3) . . . . ?
N1 C4 C5 C11A 179.2(2) . . . . ?
N2 C6 C7 C8 -0.6(4) . . . . ?
N2 C9 C10 C1 5.2(6) . . . 3_765 ?
N2 C9 C10 C11 -174.5(3) . . . . ?
S1 C15 C16 C17 1.0(5) . . . . ?
S2 C11 C12 C13 0.3(4) . . . . ?
C12 C11 S2 C14 0.0(3) . . . . ?
C12 C13 C14 S2 0.6(8) . . . . ?
S2A C11 C12A C13A 0.1(4) . . . . ?
S2A C14A C13A C12A 0.3(8) . . . . ?
C12A C11 S2A C14A 0.0(3) . . . . ?
O1 C21 C22 C23 178.3(7) . . . . ?
C19 C11 C23 C22 -1.4(9) . . . . ?
C19 C20 C21 O1 -179.1(4) . . . . ?
C19 C20 C21 C22 -0.9(8) . . . . ?
C20 C21 C22 C23 0.1(11) . . . . ?
C21 C22 C23 C11 0.8(11) . . . . ?
C23 C11 C19 C20 0.7(5) . . . . ?
O1A C21A C22A C23A 180.0 . . . . ?
C11A C5 C6 C7 -7.0(4) . . . . ?
C11A C5 C6 N2 171.8(2) . . . . ?
C11A C19A C20A C21A 0.0 . . . . ?
C19A C11A C23A C22A 0.0 . . . . ?
C19A C20A C21A O1A 180.0 . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C22A C23A C11A 0.0 . . . . ?
C23A C11A C19A C20A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
