# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ao87
_database_code_depnum_ccdc_archive 'CCDC 2046714'
loop_
_audit_author_name
_audit_author_address
'Jonathan Kitchen'
;Massey University
New Zealand
;
_audit_update_record             
;
2020-11-26 deposited with the CCDC.	2021-07-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_ao87                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Crystals were weakly diffracting and no reflections at 
higher angle were observed.
;
# end Validation Reply Form

_audit_creation_date             2020-11-27
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H41 N5 O3, C2 H6 O S'
_chemical_formula_sum            'C28 H47 N5 O4 S'
_chemical_formula_weight         549.76
_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 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   5.4939(6)
_cell_length_b                   9.5425(11)
_cell_length_c                   29.273(4)
_cell_angle_alpha                82.514(6)
_cell_angle_beta                 87.742(6)
_cell_angle_gamma                84.220(6)
_cell_volume                     1513.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9498
_cell_measurement_temperature    123.0
_cell_measurement_theta_max      50.42
_cell_measurement_theta_min      3.05
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.631
_exptl_absorpt_coefficient_mu    1.269
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.6249
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1320 before and 0.0680 after correction.
The Ratio of minimum to maximum transmission is 0.8332.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.206
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             596
_exptl_crystal_recrystallization_method 'Hot recrystallisation from DMSO'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25890
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        50.503
_diffrn_reflns_theta_max         50.503
_diffrn_reflns_theta_min         3.046
_diffrn_ambient_temperature      123.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker D8 Venture Photon III detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_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                2890
_reflns_number_total             3130
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.248
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         3130
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0496
_refine_ls_restrained_S_all      1.067
_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)+(0.0597P)²+1.8442P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1277
_refine_special_details          
'All non H ANIS. H calc and ride except NH and OH protons which were found from the difference map.'
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
  C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,
 H24B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C100(H10A,H10B,H10C), C101(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
O1 O 0.6733(4) 1.2409(3) 0.01939(9) 0.0393(6) Uani 1 1 d . . . . .
H1 H 0.720(8) 1.205(4) 0.0481(15) 0.071(15) Uiso 1 1 d . . . . .
O2 O 0.3865(4) 1.3777(2) -0.01985(8) 0.0368(6) Uani 1 1 d . . . . .
O3 O 0.2785(4) 1.1617(2) 0.21751(8) 0.0360(6) Uani 1 1 d . . . . .
N1 N 0.4237(4) 1.2620(2) 0.09950(9) 0.0253(7) Uani 1 1 d . . . . .
N2 N 0.6319(5) 1.1205(3) 0.17682(11) 0.0292(7) Uani 1 1 d . . . . .
H2 H 0.693(6) 1.124(3) 0.1518(11) 0.019(10) Uiso 1 1 d . . . . .
N3 N 0.8930(5) 0.7835(3) 0.19289(9) 0.0351(7) Uani 1 1 d . . . . .
N4 N 0.8099(5) 0.6595(3) 0.19039(10) 0.0362(7) Uani 1 1 d . . . . .
N5 N 0.5751(4) 0.6702(3) 0.20501(8) 0.0258(6) Uani 1 1 d . . . . .
C1 C 0.4633(6) 1.3236(4) 0.01722(13) 0.0319(8) Uani 1 1 d . . . . .
C2 C 0.3294(6) 1.3404(3) 0.06193(11) 0.0263(8) Uani 1 1 d . . . . .
C3 C 0.1172(6) 1.4313(3) 0.06310(11) 0.0323(8) Uani 1 1 d . . . . .
H3 H 0.058054 1.486822 0.035755 0.039 Uiso 1 1 calc R U . . .
C4 C -0.0071(6) 1.4397(3) 0.10463(12) 0.0346(9) Uani 1 1 d . . . . .
H4 H -0.152875 1.501581 0.106443 0.042 Uiso 1 1 calc R U . . .
C5 C 0.0842(6) 1.3565(3) 0.14362(12) 0.0306(8) Uani 1 1 d . . . . .
H5 H 0.000900 1.358926 0.172603 0.037 Uiso 1 1 calc R U . . .
C6 C 0.2989(5) 1.2700(3) 0.13956(11) 0.0248(8) Uani 1 1 d . . . . .
C7 C 0.4016(6) 1.1788(3) 0.18121(12) 0.0263(8) Uani 1 1 d . . . . .
C8 C 0.7456(6) 1.0226(3) 0.21388(11) 0.0311(8) Uani 1 1 d . . . . .
H8A H 0.673351 1.046030 0.243798 0.037 Uiso 1 1 calc R U . . .
H8B H 0.922737 1.034081 0.213752 0.037 Uiso 1 1 calc R U . . .
C9 C 0.7118(6) 0.8718(3) 0.20919(10) 0.0260(8) Uani 1 1 d . . . . .
C10 C 0.5091(6) 0.7991(3) 0.21720(10) 0.0274(8) Uani 1 1 d . . . . .
H10 H 0.353787 0.833111 0.228970 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4329(6) 0.5478(3) 0.20719(11) 0.0308(8) Uani 1 1 d . . . . .
H11A H 0.500590 0.486331 0.184068 0.037 Uiso 1 1 calc R U . . .
H11B H 0.261682 0.581469 0.199137 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4346(5) 0.4609(3) 0.25446(11) 0.0299(8) Uani 1 1 d . . . . .
H12A H 0.314895 0.389635 0.255243 0.036 Uiso 1 1 calc R U . . .
H12B H 0.380056 0.524589 0.277768 0.036 Uiso 1 1 calc R U . . .
C13 C 0.6825(6) 0.3846(3) 0.26773(11) 0.0307(8) Uani 1 1 d . . . . .
H13A H 0.743125 0.326379 0.243263 0.037 Uiso 1 1 calc R U . . .
H13B H 0.799391 0.456111 0.269409 0.037 Uiso 1 1 calc R U . . .
C14 C 0.6774(6) 0.2896(3) 0.31334(11) 0.0339(8) Uani 1 1 d . . . . .
H14A H 0.615013 0.347992 0.337656 0.041 Uiso 1 1 calc R U . . .
H14B H 0.560823 0.218054 0.311491 0.041 Uiso 1 1 calc R U . . .
C15 C 0.9218(6) 0.2135(4) 0.32741(11) 0.0341(8) Uani 1 1 d . . . . .
H15A H 1.038697 0.285086 0.329032 0.041 Uiso 1 1 calc R U . . .
H15B H 0.983675 0.154665 0.303180 0.041 Uiso 1 1 calc R U . . .
C16 C 0.9174(6) 0.1193(3) 0.37316(11) 0.0363(9) Uani 1 1 d . . . . .
H16A H 0.852978 0.178061 0.397231 0.044 Uiso 1 1 calc R U . . .
H16B H 0.801781 0.047156 0.371321 0.044 Uiso 1 1 calc R U . . .
C17 C 1.1601(6) 0.0440(4) 0.38801(11) 0.0363(9) Uani 1 1 d . . . . .
H17A H 1.276679 0.115956 0.389316 0.044 Uiso 1 1 calc R U . . .
H17B H 1.223123 -0.016294 0.364256 0.044 Uiso 1 1 calc R U . . .
C18 C 1.1552(6) -0.0475(4) 0.43396(11) 0.0378(9) Uani 1 1 d . . . . .
H18A H 1.093686 0.013422 0.457655 0.045 Uiso 1 1 calc R U . . .
H18B H 1.036213 -0.118104 0.432693 0.045 Uiso 1 1 calc R U . . .
C19 C 1.3941(6) -0.1252(4) 0.44929(11) 0.0372(9) Uani 1 1 d . . . . .
H19A H 1.512524 -0.054393 0.450768 0.045 Uiso 1 1 calc R U . . .
H19B H 1.456202 -0.185292 0.425414 0.045 Uiso 1 1 calc R U . . .
C20 C 1.3905(6) -0.2175(4) 0.49480(12) 0.0385(9) Uani 1 1 d . . . . .
H20A H 1.328553 -0.157309 0.518660 0.046 Uiso 1 1 calc R U . . .
H20B H 1.271813 -0.288121 0.493318 0.046 Uiso 1 1 calc R U . . .
C21 C 1.6288(6) -0.2955(4) 0.51024(11) 0.0393(9) Uani 1 1 d . . . . .
H21A H 1.747234 -0.224800 0.511793 0.047 Uiso 1 1 calc R U . . .
H21B H 1.691006 -0.355324 0.486284 0.047 Uiso 1 1 calc R U . . .
C22 C 1.6264(6) -0.3884(4) 0.55559(12) 0.0381(9) Uani 1 1 d . . . . .
H22A H 1.565309 -0.328569 0.579611 0.046 Uiso 1 1 calc R U . . .
H22B H 1.507473 -0.458888 0.554129 0.046 Uiso 1 1 calc R U . . .
C23 C 1.8640(6) -0.4663(4) 0.57057(12) 0.0407(9) Uani 1 1 d . . . . .
H23A H 1.982629 -0.395544 0.572052 0.049 Uiso 1 1 calc R U . . .
H23B H 1.925224 -0.525595 0.546437 0.049 Uiso 1 1 calc R U . . .
C24 C 1.8639(6) -0.5601(4) 0.61594(12) 0.0394(9) Uani 1 1 d . . . . .
H24A H 1.805294 -0.500656 0.640223 0.047 Uiso 1 1 calc R U . . .
H24B H 1.743976 -0.630186 0.614685 0.047 Uiso 1 1 calc R U . . .
C25 C 2.1022(7) -0.6386(4) 0.63012(13) 0.0500(10) Uani 1 1 d . . . . .
H25A H 2.222028 -0.568490 0.631430 0.060 Uiso 1 1 calc R U . . .
H25B H 2.160918 -0.697907 0.605817 0.060 Uiso 1 1 calc R U . . .
C26 C 2.1019(8) -0.7327(4) 0.67550(13) 0.0547(11) Uani 1 1 d . . . . .
H26A H 1.989185 -0.805476 0.674468 0.082 Uiso 1 1 calc R U . . .
H26B H 2.049011 -0.675413 0.700199 0.082 Uiso 1 1 calc R U . . .
H26C H 2.267395 -0.778544 0.681429 0.082 Uiso 1 1 calc R U . . .
S100 S 0.08585(14) 0.98282(8) 0.06394(3) 0.0316(3) Uani 1 1 d . . . . .
O100 O -0.0805(4) 1.0843(2) 0.08933(7) 0.0351(6) Uani 1 1 d . . . . .
C100 C 0.3018(6) 0.8970(4) 0.10415(13) 0.0413(9) Uani 1 1 d . . . . .
H10A H 0.420198 0.962975 0.109459 0.062 Uiso 1 1 calc R U . . .
H10B H 0.387634 0.814031 0.091999 0.062 Uiso 1 1 calc R U . . .
H10C H 0.217085 0.866298 0.133285 0.062 Uiso 1 1 calc R U . . .
C101 C -0.0821(6) 0.8350(4) 0.06064(12) 0.0414(9) Uani 1 1 d . . . . .
H10D H -0.135482 0.796644 0.091702 0.062 Uiso 1 1 calc R U . . .
H10E H 0.022131 0.761497 0.046743 0.062 Uiso 1 1 calc R U . . .
H10F H -0.225596 0.865267 0.041668 0.062 Uiso 1 1 calc R U . . .


_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
O1 H1 0.90(4) . ?
O1 C1 1.330(4) . ?
O2 C1 1.212(4) . ?
O3 C7 1.238(4) . ?
N1 C2 1.338(4) . ?
N1 C6 1.342(4) . ?
N2 H2 0.79(3) . ?
N2 C7 1.338(4) . ?
N2 C8 1.453(4) . ?
N3 N4 1.323(4) . ?
N3 C9 1.352(4) . ?
N4 N5 1.341(3) . ?
N5 C10 1.337(4) . ?
N5 C11 1.462(4) . ?
C1 C2 1.495(5) . ?
C2 C3 1.383(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.378(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.383(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(4) . ?
C6 C7 1.497(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.494(4) . ?
C9 C10 1.367(4) . ?
C10 H10 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.518(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.518(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.514(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.506(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.514(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.501(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.506(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.496(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.499(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.495(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.497(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.488(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.502(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.488(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.503(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
S100 O100 1.510(2) . ?
S100 C100 1.768(3) . ?
S100 C101 1.776(3) . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 H10D 0.9800 . ?
C101 H10E 0.9800 . ?
C101 H10F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 H1 115(3) . . ?
C2 N1 C6 117.3(3) . . ?
C7 N2 H2 118(2) . . ?
C7 N2 C8 121.1(3) . . ?
C8 N2 H2 119(2) . . ?
N4 N3 C9 109.1(2) . . ?
N3 N4 N5 106.9(2) . . ?
N4 N5 C11 119.9(2) . . ?
C10 N5 N4 110.6(2) . . ?
C10 N5 C11 129.4(3) . . ?
O1 C1 C2 116.6(3) . . ?
O2 C1 O1 119.9(3) . . ?
O2 C1 C2 123.4(3) . . ?
N1 C2 C1 116.5(3) . . ?
N1 C2 C3 123.1(3) . . ?
C3 C2 C1 120.4(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.8(3) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.8(3) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 H5 120.7 . . ?
N1 C6 C5 123.2(3) . . ?
N1 C6 C7 117.0(3) . . ?
C5 C6 C7 119.8(3) . . ?
O3 C7 N2 123.0(3) . . ?
O3 C7 C6 120.8(3) . . ?
N2 C7 C6 116.1(3) . . ?
N2 C8 H8A 109.2 . . ?
N2 C8 H8B 109.2 . . ?
N2 C8 C9 111.9(2) . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 H8A 109.2 . . ?
C9 C8 H8B 109.2 . . ?
N3 C9 C8 121.9(3) . . ?
N3 C9 C10 107.8(3) . . ?
C10 C9 C8 130.3(3) . . ?
N5 C10 C9 105.6(3) . . ?
N5 C10 H10 127.2 . . ?
C9 C10 H10 127.2 . . ?
N5 C11 H11A 109.1 . . ?
N5 C11 H11B 109.1 . . ?
N5 C11 C12 112.6(2) . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
C11 C12 H12A 108.7 . . ?
C11 C12 H12B 108.7 . . ?
C11 C12 C13 114.1(3) . . ?
H12A C12 H12B 107.6 . . ?
C13 C12 H12A 108.7 . . ?
C13 C12 H12B 108.7 . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 C12 113.5(3) . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C13 C14 H14A 108.6 . . ?
C13 C14 H14B 108.6 . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 C13 114.5(3) . . ?
C15 C14 H14A 108.6 . . ?
C15 C14 H14B 108.6 . . ?
C14 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
C14 C15 C16 114.6(3) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C15 C16 H16A 108.5 . . ?
C15 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C17 C16 C15 115.3(3) . . ?
C17 C16 H16A 108.5 . . ?
C17 C16 H16B 108.5 . . ?
C16 C17 H17A 108.5 . . ?
C16 C17 H17B 108.5 . . ?
C16 C17 C18 115.0(3) . . ?
H17A C17 H17B 107.5 . . ?
C18 C17 H17A 108.5 . . ?
C18 C17 H17B 108.5 . . ?
C17 C18 H18A 108.3 . . ?
C17 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C19 C18 C17 116.1(3) . . ?
C19 C18 H18A 108.3 . . ?
C19 C18 H18B 108.3 . . ?
C18 C19 H19A 108.2 . . ?
C18 C19 H19B 108.2 . . ?
C18 C19 C20 116.5(3) . . ?
H19A C19 H19B 107.3 . . ?
C20 C19 H19A 108.2 . . ?
C20 C19 H19B 108.2 . . ?
C19 C20 H20A 108.1 . . ?
C19 C20 H20B 108.1 . . ?
H20A C20 H20B 107.3 . . ?
C21 C20 C19 116.7(3) . . ?
C21 C20 H20A 108.1 . . ?
C21 C20 H20B 108.1 . . ?
C20 C21 H21A 108.1 . . ?
C20 C21 H21B 108.1 . . ?
C20 C21 C22 116.9(3) . . ?
H21A C21 H21B 107.3 . . ?
C22 C21 H21A 108.1 . . ?
C22 C21 H21B 108.1 . . ?
C21 C22 H22A 108.1 . . ?
C21 C22 H22B 108.1 . . ?
H22A C22 H22B 107.3 . . ?
C23 C22 C21 116.6(3) . . ?
C23 C22 H22A 108.1 . . ?
C23 C22 H22B 108.1 . . ?
C22 C23 H23A 108.0 . . ?
C22 C23 H23B 108.0 . . ?
C22 C23 C24 117.1(3) . . ?
H23A C23 H23B 107.3 . . ?
C24 C23 H23A 108.0 . . ?
C24 C23 H23B 108.0 . . ?
C23 C24 H24A 108.2 . . ?
C23 C24 H24B 108.2 . . ?
H24A C24 H24B 107.3 . . ?
C25 C24 C23 116.4(3) . . ?
C25 C24 H24A 108.2 . . ?
C25 C24 H24B 108.2 . . ?
C24 C25 H25A 108.2 . . ?
C24 C25 H25B 108.2 . . ?
C24 C25 C26 116.4(3) . . ?
H25A C25 H25B 107.3 . . ?
C26 C25 H25A 108.2 . . ?
C26 C25 H25B 108.2 . . ?
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 . . ?
O100 S100 C100 106.31(15) . . ?
O100 S100 C101 105.72(14) . . ?
C100 S100 C101 97.28(17) . . ?
S100 C100 H10A 109.5 . . ?
S100 C100 H10B 109.5 . . ?
S100 C100 H10C 109.5 . . ?
H10A C100 H10B 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
S100 C101 H10D 109.5 . . ?
S100 C101 H10E 109.5 . . ?
S100 C101 H10F 109.5 . . ?
H10D C101 H10E 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 O100 0.90(4) 1.86(4) 2.696(4) 153(4) 1_655 yes
N2 H2 O100 0.79(3) 2.22(3) 2.996(4) 165(3) 1_655 yes

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
O1 C1 C2 N1 -5.0(4) . . . . ?
O1 C1 C2 C3 176.1(3) . . . . ?
O2 C1 C2 N1 172.9(3) . . . . ?
O2 C1 C2 C3 -6.0(4) . . . . ?
N1 C2 C3 C4 -1.4(4) . . . . ?
N1 C6 C7 O3 -167.8(3) . . . . ?
N1 C6 C7 N2 13.4(4) . . . . ?
N2 C8 C9 N3 102.2(3) . . . . ?
N2 C8 C9 C10 -74.4(4) . . . . ?
N3 N4 N5 C10 -0.6(3) . . . . ?
N3 N4 N5 C11 -178.7(3) . . . . ?
N3 C9 C10 N5 -0.6(3) . . . . ?
N4 N3 C9 C8 -177.1(3) . . . . ?
N4 N3 C9 C10 0.2(3) . . . . ?
N4 N5 C10 C9 0.8(3) . . . . ?
N4 N5 C11 C12 94.0(3) . . . . ?
N5 C11 C12 C13 -67.5(3) . . . . ?
C1 C2 C3 C4 177.3(3) . . . . ?
C2 N1 C6 C5 -1.4(4) . . . . ?
C2 N1 C6 C7 178.3(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C4 C5 C6 1.1(4) . . . . ?
C4 C5 C6 N1 -0.2(4) . . . . ?
C4 C5 C6 C7 -180.0(3) . . . . ?
C5 C6 C7 O3 12.0(4) . . . . ?
C5 C6 C7 N2 -166.9(3) . . . . ?
C6 N1 C2 C1 -176.5(2) . . . . ?
C6 N1 C2 C3 2.3(4) . . . . ?
C7 N2 C8 C9 91.9(3) . . . . ?
C8 N2 C7 O3 5.2(4) . . . . ?
C8 N2 C7 C6 -175.9(2) . . . . ?
C8 C9 C10 N5 176.4(3) . . . . ?
C9 N3 N4 N5 0.3(3) . . . . ?
C10 N5 C11 C12 -83.6(4) . . . . ?
C11 N5 C10 C9 178.6(3) . . . . ?
C11 C12 C13 C14 -175.6(3) . . . . ?
C12 C13 C14 C15 -179.6(3) . . . . ?
C13 C14 C15 C16 179.6(3) . . . . ?
C14 C15 C16 C17 -179.2(3) . . . . ?
C15 C16 C17 C18 178.9(3) . . . . ?
C16 C17 C18 C19 179.2(3) . . . . ?
C17 C18 C19 C20 -179.5(3) . . . . ?
C18 C19 C20 C21 179.9(3) . . . . ?
C19 C20 C21 C22 -179.8(3) . . . . ?
C20 C21 C22 C23 179.7(3) . . . . ?
C21 C22 C23 C24 -179.8(3) . . . . ?
C22 C23 C24 C25 179.2(3) . . . . ?
C23 C24 C25 C26 -179.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
