# Supplementary Information (SI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2025

####################################################################### 
# 
# 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_nu318
_database_code_depnum_ccdc_archive 'CCDC 2388419'
loop_
_audit_author_name
_audit_author_address
'Sergey Belyakov'
;Latvian Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2024-10-02 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2020-02-29

_audit_creation_method           SHELXL
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C14 H16 N2 O6 S'
_chemical_formula_sum            'C14 H16 N2 O6 S '
_chemical_formula_weight         340.35

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   5.32882(9)
_cell_length_b                   7.28248(13)
_cell_length_c                   21.3012(4)
_cell_angle_alpha                91.5829(14)
_cell_angle_beta                 95.3795(14)
_cell_angle_gamma                106.9519(15)
_cell_volume                     785.93(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150.0(2)
_cell_measurement_reflns_used    4019
_cell_measurement_theta_min      0.9
_cell_measurement_theta_max      75.0

_exptl_crystal_description       Plate
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             356
_exptl_absorpt_coefficient_mu    2.140
_shelx_estimated_absorpt_T_min   0.6866
_shelx_estimated_absorpt_T_max   0.9585
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150.0(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12660
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_sigmaI/netI    0.0355
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.0
_diffrn_reflns_theta_max         77.5
_reflns_number_total             4462
_reflns_number_gt                4380
_reflns_threshold_expression     >2sigma(I)

# start Validation Reply Form
_vrf_PLAT201_nu318               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          2 Report
RESPONSE: There is disorder in the crystal structure; the g-factors 
for C60 and C61 atoms are equal 0.6. 
;
_vrf_PLAT915_nu318               
;
PROBLEM: No Flack x Check Done: Low Friedel Pair Coverage         34 %
RESPONSE: The absolute structure has been determined by Flack's x parameter 
as well as using known chiral center. 
;
# end Validation Reply Form

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0797P)²+0.1066P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0045(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.001(13)
_refine_ls_number_reflns         4462
_refine_ls_number_parameters     426
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1097
_refine_ls_wR_factor_gt          0.1093
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.083
_refine_ls_shift/su_mean         0.003

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.9840(5) 0.2966(3) 0.79487(11) 0.0244(4) Uani 1 1 d . . .
C2 C 1.0123(6) 0.1275(4) 0.75996(12) 0.0262(5) Uani 1 1 d . . .
H2A H 0.8497 0.0229 0.7586 0.031 Uiso 1 1 calc R . .
H2B H 1.1524 0.0860 0.7819 0.031 Uiso 1 1 calc R . .
C3 C 1.0759(6) 0.1738(4) 0.69237(12) 0.0296(6) Uani 1 1 d . . .
H3 H 0.9252 0.2018 0.6690 0.035 Uiso 1 1 calc R . .
C4 C 1.3207(6) 0.3504(4) 0.69362(13) 0.0273(5) Uani 1 1 d . . .
H4 H 1.4731 0.3197 0.7151 0.033 Uiso 1 1 calc R . .
C5 C 1.2730(6) 0.5189(4) 0.73035(12) 0.0296(6) Uani 1 1 d . . .
H5A H 1.4263 0.6309 0.7312 0.036 Uiso 1 1 calc R . .
H5B H 1.1229 0.5507 0.7093 0.036 Uiso 1 1 calc R . .
C6 C 1.2206(6) 0.4670(4) 0.79751(12) 0.0277(5) Uani 1 1 d . . .
H6A H 1.3718 0.4382 0.8192 0.033 Uiso 1 1 calc R . .
H6B H 1.1909 0.5743 0.8205 0.033 Uiso 1 1 calc R . .
S7 S 0.84575(10) 0.25133(7) 0.86023(3) 0.02252(15) Uani 1 1 d . . .
O8 O 0.8508(4) 0.4313(3) 0.88970(10) 0.0303(4) Uani 1 1 d . . .
O9 O 0.5997(4) 0.1047(3) 0.84522(10) 0.0290(4) Uani 1 1 d . . .
C10 C 1.1180(10) -0.0028(5) 0.66180(17) 0.0516(10) Uani 1 1 d . . .
H10 H 1.2770 -0.0271 0.6740 0.062 Uiso 1 1 calc R . .
C11 C 0.9587(17) -0.1213(7) 0.6212(2) 0.087(2) Uani 1 1 d . . .
H11A H 0.7971 -0.1032 0.6075 0.104 Uiso 1 1 calc R . .
H11B H 1.0034 -0.2262 0.6051 0.104 Uiso 1 1 calc R . .
C12 C 1.3765(6) 0.4028(4) 0.62704(13) 0.0306(6) Uani 1 1 d . . .
O13 O 1.6012(5) 0.3814(4) 0.61292(11) 0.0452(6) Uani 1 1 d . . .
H13 H 1.609(10) 0.409(7) 0.573(2) 0.054(13) Uiso 1 1 d . . .
O14 O 1.2297(5) 0.4592(4) 0.59142(10) 0.0434(6) Uani 1 1 d . . .
C15 C 1.0497(5) 0.1559(3) 0.91235(11) 0.0220(5) Uani 1 1 d . . .
C16 C 1.0043(5) -0.0399(4) 0.92218(12) 0.0230(5) Uani 1 1 d . . .
C17 C 1.1694(6) -0.1058(4) 0.96365(14) 0.0305(6) Uani 1 1 d . . .
H17 H 1.1352 -0.2365 0.9696 0.037 Uiso 1 1 calc R . .
C18 C 1.3884(6) 0.0280(5) 0.99639(13) 0.0340(6) Uani 1 1 d . . .
H18 H 1.5032 -0.0136 1.0241 0.041 Uiso 1 1 calc R . .
C19 C 1.4358(6) 0.2219(4) 0.98791(13) 0.0318(6) Uani 1 1 d . . .
H19 H 1.5816 0.3101 1.0102 0.038 Uiso 1 1 calc R . .
C20 C 1.2688(5) 0.2854(4) 0.94672(12) 0.0266(5) Uani 1 1 d . . .
H20 H 1.3024 0.4165 0.9417 0.032 Uiso 1 1 calc R . .
N21 N 0.7761(5) -0.1881(3) 0.88966(11) 0.0265(4) Uani 1 1 d . . .
O22 O 0.6026(4) -0.2665(3) 0.92266(12) 0.0372(5) Uani 1 1 d . . .
O23 O 0.7781(5) -0.2282(3) 0.83399(10) 0.0350(5) Uani 1 1 d . . .
N51 N 0.4434(5) 0.7050(3) 0.30172(11) 0.0257(4) Uani 1 1 d . . .
C52 C 0.6484(6) 0.8636(4) 0.33847(13) 0.0314(6) Uani 1 1 d . A .
H52A H 0.5822 0.9733 0.3436 0.038 Uiso 1 1 calc R . .
H52B H 0.8030 0.9029 0.3157 0.038 Uiso 1 1 calc R . .
C53 C 0.7251(7) 0.8000(4) 0.40335(14) 0.0362(7) Uani 1 1 d . . .
H53 H 0.580(9) 0.780(6) 0.428(2) 0.040(10) Uiso 1 1 d . . .
C54 C 0.8128(6) 0.6185(5) 0.39656(13) 0.0319(6) Uani 1 1 d . A .
H54 H 0.9709 0.6475 0.3741 0.038 Uiso 1 1 calc R . .
C55 C 0.5925(7) 0.4629(4) 0.35871(13) 0.0325(6) Uani 1 1 d . . .
H55A H 0.4375 0.4312 0.3815 0.039 Uiso 1 1 calc R A .
H55B H 0.6472 0.3479 0.3538 0.039 Uiso 1 1 calc R . .
C56 C 0.5226(6) 0.5288(4) 0.29353(13) 0.0301(6) Uani 1 1 d . A .
H56A H 0.6740 0.5542 0.2696 0.036 Uiso 1 1 calc R . .
H56B H 0.3791 0.4288 0.2705 0.036 Uiso 1 1 calc R . .
S57 S 0.28654(10) 0.76895(8) 0.24082(3) 0.02540(16) Uani 1 1 d . . .
O58 O 0.0982(4) 0.5986(3) 0.21174(9) 0.0327(4) Uani 1 1 d . . .
O59 O 0.2020(4) 0.9260(3) 0.26251(10) 0.0348(5) Uani 1 1 d . . .
C60 C 0.9780(17) 0.9585(9) 0.4308(3) 0.0452(13) Uiso 0.60 1 d P A 1
H60 H 1.1378 0.9701 0.4147 0.054 Uiso 0.60 1 calc PR A 1
C61 C 0.963(2) 1.0786(15) 0.4781(5) 0.079(2) Uiso 0.60 1 d P A 1
H61A H 0.8031 1.0662 0.4941 0.095 Uiso 0.60 1 calc PR A 1
H61B H 1.1138 1.1744 0.4951 0.095 Uiso 0.60 1 calc PR A 1
C62 C 0.8757(6) 0.5519(4) 0.46122(13) 0.0313(6) Uani 1 1 d . . .
O63 O 1.1260(5) 0.5705(4) 0.47536(11) 0.0403(5) Uani 1 1 d . A .
H63 H 1.147(9) 0.548(6) 0.510(2) 0.037(10) Uiso 1 1 d . . .
O64 O 0.7067(5) 0.4880(4) 0.49586(11) 0.0480(6) Uani 1 1 d . A .
C65 C 0.5217(5) 0.8621(4) 0.18730(12) 0.0257(5) Uani 1 1 d . . .
C66 C 0.5819(5) 0.7533(4) 0.13950(12) 0.0236(5) Uani 1 1 d . . .
C67 C 0.7893(6) 0.8276(4) 0.10389(13) 0.0302(6) Uani 1 1 d . . .
H67 H 0.8285 0.7511 0.0728 0.036 Uiso 1 1 calc R . .
C68 C 0.9379(6) 1.0198(4) 0.11564(14) 0.0325(6) Uani 1 1 d . . .
H68 H 1.0814 1.0715 0.0932 0.039 Uiso 1 1 calc R . .
C69 C 0.8726(6) 1.1333(4) 0.16043(14) 0.0336(6) Uani 1 1 d . . .
H69 H 0.9668 1.2630 0.1664 0.040 Uiso 1 1 calc R . .
C70 C 0.6688(6) 1.0566(4) 0.19657(13) 0.0294(5) Uani 1 1 d . . .
H70 H 0.6289 1.1343 0.2271 0.035 Uiso 1 1 calc R . .
N71 N 0.4155(5) 0.5552(3) 0.12035(11) 0.0289(5) Uani 1 1 d . . .
O72 O 0.2327(5) 0.5384(3) 0.07969(10) 0.0425(5) Uani 1 1 d . . .
O73 O 0.4761(5) 0.4218(3) 0.14444(11) 0.0392(5) Uani 1 1 d . . .
C90 C 0.8905(17) 0.9718(10) 0.4445(4) 0.0291(14) Uiso 0.40 1 d P A 2
H90 H 0.7991 1.0332 0.4688 0.035 Uiso 0.40 1 calc PR A 2
C91 C 1.140(5) 1.043(3) 0.4502(11) 0.109(6) Uiso 0.40 1 d P A 2
H91A H 1.2422 0.9882 0.4271 0.131 Uiso 0.40 1 calc PR A 2
H91B H 1.2208 1.1508 0.4774 0.131 Uiso 0.40 1 calc PR A 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
N1 C2 1.473(3) . ?
N1 C6 1.484(3) . ?
N1 S7 1.633(2) . ?
C2 C3 1.534(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C10 1.509(4) . ?
C3 C4 1.539(4) . ?
C3 H3 0.9800 . ?
C4 C12 1.513(4) . ?
C4 C5 1.533(4) . ?
C4 H4 0.9800 . ?
C5 C6 1.520(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
S7 O8 1.4293(19) . ?
S7 O9 1.431(2) . ?
S7 C15 1.776(3) . ?
C10 C11 1.268(8) . ?
C10 H10 0.9300 . ?
C11 H11A 0.9300 . ?
C11 H11B 0.9300 . ?
C12 O14 1.204(4) . ?
C12 O13 1.313(4) . ?
O13 H13 0.89(5) . ?
C15 C20 1.396(4) . ?
C15 C16 1.400(3) . ?
C16 C17 1.382(4) . ?
C16 N21 1.470(3) . ?
C17 C18 1.395(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.380(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.375(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
N21 O23 1.215(3) . ?
N21 O22 1.230(3) . ?
N51 C56 1.474(3) . ?
N51 C52 1.481(4) . ?
N51 S57 1.629(2) . ?
C52 C53 1.527(4) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C53 C90 1.505(8) . ?
C53 C54 1.532(5) . ?
C53 C60 1.549(8) . ?
C53 H53 0.96(5) . ?
C54 C62 1.513(3) . ?
C54 C55 1.519(4) . ?
C54 H54 0.9800 . ?
C55 C56 1.530(4) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
S57 O59 1.427(2) . ?
S57 O58 1.430(2) . ?
S57 C65 1.774(3) . ?
C60 C61 1.339(13) . ?
C60 H60 0.9300 . ?
C61 H61A 0.9300 . ?
C61 H61B 0.9300 . ?
C62 O64 1.213(4) . ?
C62 O63 1.306(4) . ?
O63 H63 0.76(5) . ?
C65 C66 1.390(4) . ?
C65 C70 1.403(4) . ?
C66 C67 1.386(4) . ?
C66 N71 1.479(3) . ?
C67 C68 1.395(4) . ?
C67 H67 0.9300 . ?
C68 C69 1.379(5) . ?
C68 H68 0.9300 . ?
C69 C70 1.382(4) . ?
C69 H69 0.9300 . ?
C70 H70 0.9300 . ?
N71 O72 1.216(4) . ?
N71 O73 1.221(3) . ?
C90 C91 1.27(3) . ?
C90 H90 0.9300 . ?
C91 H91A 0.9300 . ?
C91 H91B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N1 C6 113.4(2) . . ?
C2 N1 S7 115.10(16) . . ?
C6 N1 S7 116.47(18) . . ?
N1 C2 C3 111.1(2) . . ?
N1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C10 C3 C2 107.4(2) . . ?
C10 C3 C4 112.0(3) . . ?
C2 C3 C4 110.0(2) . . ?
C10 C3 H3 109.1 . . ?
C2 C3 H3 109.1 . . ?
C4 C3 H3 109.1 . . ?
C12 C4 C5 110.5(2) . . ?
C12 C4 C3 110.3(2) . . ?
C5 C4 C3 109.1(2) . . ?
C12 C4 H4 109.0 . . ?
C5 C4 H4 109.0 . . ?
C3 C4 H4 109.0 . . ?
C6 C5 C4 110.4(2) . . ?
C6 C5 H5A 109.6 . . ?
C4 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C4 C5 H5B 109.6 . . ?
H5A C5 H5B 108.1 . . ?
N1 C6 C5 108.5(2) . . ?
N1 C6 H6A 110.0 . . ?
C5 C6 H6A 110.0 . . ?
N1 C6 H6B 110.0 . . ?
C5 C6 H6B 110.0 . . ?
H6A C6 H6B 108.4 . . ?
O8 S7 O9 119.84(13) . . ?
O8 S7 N1 107.49(11) . . ?
O9 S7 N1 107.57(12) . . ?
O8 S7 C15 105.76(12) . . ?
O9 S7 C15 107.63(12) . . ?
N1 S7 C15 108.10(12) . . ?
C11 C10 C3 126.6(5) . . ?
C11 C10 H10 116.7 . . ?
C3 C10 H10 116.7 . . ?
C10 C11 H11A 120.0 . . ?
C10 C11 H11B 120.0 . . ?
H11A C11 H11B 120.0 . . ?
O14 C12 O13 124.2(3) . . ?
O14 C12 C4 123.1(3) . . ?
O13 C12 C4 112.7(3) . . ?
C12 O13 H13 105(3) . . ?
C20 C15 C16 117.6(2) . . ?
C20 C15 S7 117.72(19) . . ?
C16 C15 S7 124.7(2) . . ?
C17 C16 C15 122.1(2) . . ?
C17 C16 N21 115.7(2) . . ?
C15 C16 N21 122.1(2) . . ?
C16 C17 C18 118.5(3) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
C19 C18 C17 120.4(3) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C15 120.9(3) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
O23 N21 O22 125.6(2) . . ?
O23 N21 C16 118.4(2) . . ?
O22 N21 C16 115.9(2) . . ?
C56 N51 C52 113.5(2) . . ?
C56 N51 S57 117.26(18) . . ?
C52 N51 S57 115.32(18) . . ?
N51 C52 C53 110.6(2) . . ?
N51 C52 H52A 109.5 . . ?
C53 C52 H52A 109.5 . . ?
N51 C52 H52B 109.5 . . ?
C53 C52 H52B 109.5 . . ?
H52A C52 H52B 108.1 . . ?
C90 C53 C52 109.8(3) . . ?
C90 C53 C54 121.1(4) . . ?
C52 C53 C54 110.5(2) . . ?
C90 C53 C60 22.7(3) . . ?
C52 C53 C60 105.6(3) . . ?
C54 C53 C60 104.6(4) . . ?
C90 C53 H53 93(3) . . ?
C52 C53 H53 110(3) . . ?
C54 C53 H53 111(3) . . ?
C60 C53 H53 115(3) . . ?
C62 C54 C55 110.4(2) . . ?
C62 C54 C53 109.8(2) . . ?
C55 C54 C53 108.9(2) . . ?
C62 C54 H54 109.3 . . ?
C55 C54 H54 109.3 . . ?
C53 C54 H54 109.3 . . ?
C54 C55 C56 111.2(2) . . ?
C54 C55 H55A 109.4 . . ?
C56 C55 H55A 109.4 . . ?
C54 C55 H55B 109.4 . . ?
C56 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
N51 C56 C55 108.8(2) . . ?
N51 C56 H56A 109.9 . . ?
C55 C56 H56A 109.9 . . ?
N51 C56 H56B 109.9 . . ?
C55 C56 H56B 109.9 . . ?
H56A C56 H56B 108.3 . . ?
O59 S57 O58 120.28(14) . . ?
O59 S57 N51 106.66(12) . . ?
O58 S57 N51 107.29(12) . . ?
O59 S57 C65 106.51(13) . . ?
O58 S57 C65 108.45(12) . . ?
N51 S57 C65 106.99(12) . . ?
C61 C60 C53 119.1(8) . . ?
C61 C60 H60 120.4 . . ?
C53 C60 H60 120.5 . . ?
C60 C61 H61A 120.0 . . ?
C60 C61 H61B 120.0 . . ?
H61A C61 H61B 120.0 . . ?
O64 C62 O63 124.2(3) . . ?
O64 C62 C54 122.2(3) . . ?
O63 C62 C54 113.5(3) . . ?
C62 O63 H63 108(3) . . ?
C66 C65 C70 117.8(3) . . ?
C66 C65 S57 124.6(2) . . ?
C70 C65 S57 117.4(2) . . ?
C67 C66 C65 122.3(2) . . ?
C67 C66 N71 115.8(2) . . ?
C65 C66 N71 121.8(2) . . ?
C66 C67 C68 118.5(3) . . ?
C66 C67 H67 120.7 . . ?
C68 C67 H67 120.7 . . ?
C69 C68 C67 120.1(3) . . ?
C69 C68 H68 119.9 . . ?
C67 C68 H68 119.9 . . ?
C68 C69 C70 120.8(3) . . ?
C68 C69 H69 119.6 . . ?
C70 C69 H69 119.6 . . ?
C69 C70 C65 120.3(3) . . ?
C69 C70 H70 119.9 . . ?
C65 C70 H70 119.9 . . ?
O72 N71 O73 125.1(3) . . ?
O72 N71 C66 116.6(2) . . ?
O73 N71 C66 118.3(2) . . ?
C91 C90 C53 127.8(14) . . ?
C91 C90 H90 116.1 . . ?
C53 C90 H90 116.1 . . ?
C90 C91 H91A 120.0 . . ?
C90 C91 H91B 120.0 . . ?
H91A C91 H91B 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
C6 N1 C2 C3 -57.0(3) . . . . ?
S7 N1 C2 C3 165.4(2) . . . . ?
N1 C2 C3 C10 176.5(3) . . . . ?
N1 C2 C3 C4 54.4(3) . . . . ?
C10 C3 C4 C12 63.5(3) . . . . ?
C2 C3 C4 C12 -177.2(2) . . . . ?
C10 C3 C4 C5 -175.0(2) . . . . ?
C2 C3 C4 C5 -55.7(3) . . . . ?
C12 C4 C5 C6 -179.2(2) . . . . ?
C3 C4 C5 C6 59.4(3) . . . . ?
C2 N1 C6 C5 59.0(3) . . . . ?
S7 N1 C6 C5 -164.0(2) . . . . ?
C4 C5 C6 N1 -59.7(3) . . . . ?
C2 N1 S7 O8 176.14(19) . . . . ?
C6 N1 S7 O8 39.9(2) . . . . ?
C2 N1 S7 O9 -53.6(2) . . . . ?
C6 N1 S7 O9 170.18(19) . . . . ?
C2 N1 S7 C15 62.4(2) . . . . ?
C6 N1 S7 C15 -73.9(2) . . . . ?
C2 C3 C10 C11 104.6(5) . . . . ?
C4 C3 C10 C11 -134.5(5) . . . . ?
C5 C4 C12 O14 -55.2(4) . . . . ?
C3 C4 C12 O14 65.5(4) . . . . ?
C5 C4 C12 O13 124.4(3) . . . . ?
C3 C4 C12 O13 -115.0(3) . . . . ?
O8 S7 C15 C20 -33.8(2) . . . . ?
O9 S7 C15 C20 -163.03(19) . . . . ?
N1 S7 C15 C20 81.1(2) . . . . ?
O8 S7 C15 C16 145.2(2) . . . . ?
O9 S7 C15 C16 16.0(3) . . . . ?
N1 S7 C15 C16 -100.0(2) . . . . ?
C20 C15 C16 C17 -0.7(4) . . . . ?
S7 C15 C16 C17 -179.7(2) . . . . ?
C20 C15 C16 N21 178.5(2) . . . . ?
S7 C15 C16 N21 -0.5(4) . . . . ?
C15 C16 C17 C18 -0.2(4) . . . . ?
N21 C16 C17 C18 -179.5(2) . . . . ?
C16 C17 C18 C19 0.8(4) . . . . ?
C17 C18 C19 C20 -0.5(4) . . . . ?
C18 C19 C20 C15 -0.5(4) . . . . ?
C16 C15 C20 C19 1.0(4) . . . . ?
S7 C15 C20 C19 -179.9(2) . . . . ?
C17 C16 N21 O23 -106.9(3) . . . . ?
C15 C16 N21 O23 73.9(3) . . . . ?
C17 C16 N21 O22 70.3(3) . . . . ?
C15 C16 N21 O22 -108.9(3) . . . . ?
C56 N51 C52 C53 -57.0(3) . . . . ?
S57 N51 C52 C53 163.7(2) . . . . ?
N51 C52 C53 C90 -168.6(5) . . . . ?
N51 C52 C53 C54 55.3(4) . . . . ?
N51 C52 C53 C60 167.9(4) . . . . ?
C90 C53 C54 C62 52.4(5) . . . . ?
C52 C53 C54 C62 -177.3(3) . . . . ?
C60 C53 C54 C62 69.5(4) . . . . ?
C90 C53 C54 C55 173.3(4) . . . . ?
C52 C53 C54 C55 -56.4(3) . . . . ?
C60 C53 C54 C55 -169.6(3) . . . . ?
C62 C54 C55 C56 179.0(3) . . . . ?
C53 C54 C55 C56 58.4(3) . . . . ?
C52 N51 C56 C55 57.6(3) . . . . ?
S57 N51 C56 C55 -163.9(2) . . . . ?
C54 C55 C56 N51 -58.3(3) . . . . ?
C56 N51 S57 O59 172.5(2) . . . . ?
C52 N51 S57 O59 -49.7(2) . . . . ?
C56 N51 S57 O58 42.4(2) . . . . ?
C52 N51 S57 O58 -179.8(2) . . . . ?
C56 N51 S57 C65 -73.8(2) . . . . ?
C52 N51 S57 C65 64.0(2) . . . . ?
C90 C53 C60 C61 3.6(9) . . . . ?
C52 C53 C60 C61 107.8(7) . . . . ?
C54 C53 C60 C61 -135.6(7) . . . . ?
C55 C54 C62 O64 -52.0(4) . . . . ?
C53 C54 C62 O64 68.1(4) . . . . ?
C55 C54 C62 O63 128.2(3) . . . . ?
C53 C54 C62 O63 -111.8(3) . . . . ?
O59 S57 C65 C66 -155.7(2) . . . . ?
O58 S57 C65 C66 -24.9(3) . . . . ?
N51 S57 C65 C66 90.5(2) . . . . ?
O59 S57 C65 C70 28.6(3) . . . . ?
O58 S57 C65 C70 159.3(2) . . . . ?
N51 S57 C65 C70 -85.2(2) . . . . ?
C70 C65 C66 C67 3.8(4) . . . . ?
S57 C65 C66 C67 -171.9(2) . . . . ?
C70 C65 C66 N71 -171.5(2) . . . . ?
S57 C65 C66 N71 12.8(3) . . . . ?
C65 C66 C67 C68 -1.6(4) . . . . ?
N71 C66 C67 C68 173.9(2) . . . . ?
C66 C67 C68 C69 -2.0(4) . . . . ?
C67 C68 C69 C70 3.4(4) . . . . ?
C68 C69 C70 C65 -1.2(4) . . . . ?
C66 C65 C70 C69 -2.3(4) . . . . ?
S57 C65 C70 C69 173.7(2) . . . . ?
C67 C66 N71 O72 -87.1(3) . . . . ?
C65 C66 N71 O72 88.4(3) . . . . ?
C67 C66 N71 O73 90.2(3) . . . . ?
C65 C66 N71 O73 -94.2(3) . . . . ?
C52 C53 C90 C91 -89.5(15) . . . . ?
C54 C53 C90 C91 41.1(15) . . . . ?
C60 C53 C90 C91 -6.4(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_theta_full        77.5
_diffrn_measured_fraction_theta_full 0.99
_refine_diff_density_max         0.601
_refine_diff_density_min         -0.307
_refine_diff_density_rms         0.067

# 
# h,k,l, Fc-squared, Fo-squared, sigma(Fo-squared) and status flag 
# 
_shelx_title                     ' NU318 in P1 #1'
_shelx_refln_list_code           4
_shelx_F_calc_maximum            103.24
_reflns_d_resolution_high        0.7903

_shelx_F_squared_multiplier      1.000


####################################################################### 
# 
# 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_NU868
_database_code_depnum_ccdc_archive 'CCDC 2388652'
loop_
_audit_author_name
_audit_author_address
'Sergey Belyakov'
;Latvian Institute of Organic Synthesis
Latvia
;
_audit_update_record             
;
2024-10-03 deposited with the CCDC.	2025-01-21 downloaded from the CCDC.
;
_audit_creation_date             2022-10-29
_audit_creation_method           
;
Olex2 1.2-ac4
(compiled 2018.05.17 svn.r3504 for Rigaku Oxford Diffraction, GUI svn.r5492)
;
_chemical_formula_moiety         '2(C13 H14 N2 O6 S)'
_chemical_formula_sum            'C26 H28 N4 O12 S2'
_chemical_formula_weight         652.66
_chemical_absolute_configuration ad
_chemical_oxdiff_formula         'C26 H28 N4 O12 S2'
_chemical_oxdiff_usercomment     'from Niklavs'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
S 0.33537 0.55136 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.866900026798
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           ' P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z

_symmetry_Int_Tables_number      1
_cell_length_a                   5.1440(3)
_cell_length_b                   11.1424(3)
_cell_length_c                   14.0974(4)
_cell_angle_alpha                111.856(3)
_cell_angle_beta                 90.041(2)
_cell_angle_gamma                103.384(3)
_cell_volume                     726.18(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    14125
_cell_measurement_temperature    150.0(1)
_cell_measurement_theta_max      76.2340
_cell_measurement_theta_min      3.4020
_exptl_absorpt_coefficient_mu    2.291
_exptl_absorpt_correction_T_max  0.98304
_exptl_absorpt_correction_T_min  0.82469
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.4923
_exptl_crystal_F_000             340
_exptl_crystal_description       Needle
_exptl_crystal_colour            'Colourless '
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22401
_diffrn_reflns_theta_full        70.0
_diffrn_reflns_theta_max         80.27
_diffrn_reflns_theta_min         3.39
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.0(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.8930
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00   9.00   0.50    1.20    --  -47.13  86.00 -66.00  136
  2  ω    -16.00  72.00   0.50    1.20    --   47.13 -86.00 175.00  176
  3  ω   -145.00-120.00   0.50    5.00    --  -91.75 -86.00 175.00   50
  4  ω    -69.00 -44.00   0.50    5.00    --  -91.75  86.00 -66.00   50
  5  ω     52.00  88.00   0.50    5.00    --  113.25 -86.00 175.00   72
  6  ω    132.00 157.00   0.50    5.00    --  113.25  86.00 -66.00   50
  7  ω    -60.00 -33.00   0.50    1.20    --   10.00 162.00 101.98   54
  8  ω    -12.00  13.00   0.50    1.20    --   22.00 100.00 -28.07   50
  9  ω      6.00  31.00   0.50    1.20    --   30.00  81.00 -45.21   50
 10  ω      6.00  31.00   0.50    1.20    --   30.00  80.00 165.70   50
 11  ω    -38.00 -11.00   0.50    1.20    --  -34.00 -77.00  51.73   54
 12  ω     12.00  38.00   0.50    1.20    --   34.00  75.00-117.90   52
 13  ω     17.00  42.00   0.50    1.20    --   38.00  73.00 -33.56   50
 14  ω     17.00  43.00   0.50    1.20    --   38.00  73.00  44.38   52
 15  ω   -121.00 -37.00   0.50    1.20    --  -47.13 -19.00 -60.00  168
 16  ω     93.00 120.00   0.50    1.20    --   47.13  38.00 150.00   54
 17  ω     85.00 115.00   0.50    1.20    --   47.13  65.00 174.85   60
 18  ω     36.00  62.00   0.50    1.20    --   47.13  38.00 150.00   52
 19  ω     34.00  95.00   0.50    1.20    --   47.13-125.00-180.00  122
 20  ω    -20.00  44.00   0.50    1.20    --   47.13 -38.00-120.00  128
 21  ω     34.00  60.00   0.50    1.20    --   47.13  65.00 174.85   52
 22  ω     32.00  58.00   0.50    1.20    --   50.00  66.00-154.10   52
 23  ω     35.00  61.00   0.50    1.20    --   50.00  64.00  87.87   52
 24  ω     73.00 111.00   0.50    1.20    --   50.00  65.00-106.47   76
 25  ω     32.00  58.00   0.50    1.20    --   50.00  65.00-106.47   52
 26  ω     61.00  88.00   0.50    1.20    --   50.00  66.00-154.10   54
 27  ω     41.00  74.00   0.50    1.20    --   54.00  66.00 -23.21   66
 28  ω     36.00  62.00   0.50    1.20    --   54.00  65.00 -53.09   52
 29  ω     39.00  74.00   0.50    1.20    --   58.00  67.00  11.12   70
 30  ω     39.00  65.00   0.50    1.20    --   58.00  67.00 -86.53   52
 31  ω     41.00  91.00   0.50    1.20    --   58.00  67.00 107.81  100
 32  ω    -71.00 -45.00   0.50    1.20    --  -62.00 -62.00 171.07   52
 33  ω     47.00  73.00   0.50    1.20    --   62.00  66.00 137.57   52
 34  ω     44.00  74.00   0.50    1.20    --   62.00  65.00  44.46   60
 35  ω    -75.00 -49.00   0.50    1.20    --  -66.00 -65.00 131.23   52
 36  ω    -97.00 -50.00   0.50    1.20    --  -66.00 -62.00  28.94   94
 37  ω    -75.00 -49.00   0.50    1.20    --  -66.00 -64.00 156.37   52
 38  ω    -78.00 -52.00   0.50    5.00    --  -70.00 -66.00 -44.59   52
 39  ω   -138.00-112.00   0.50    5.00    --  -70.00 -62.00-154.61   52
 40  ω    -81.00 -55.00   0.50    5.00    --  -70.00 -62.00  62.10   52
 41  ω    -81.00 -55.00   0.50    5.00    --  -70.00 -62.00-154.61   52
 42  ω    -79.00 -53.00   0.50    5.00    --  -70.00 -66.00 116.91   52
 43  ω    -80.00 -54.00   0.50    5.00    --  -70.00 -59.00 164.22   52
 44  ω    -79.00 -53.00   0.50    5.00    --  -70.00 -65.00 -79.54   52
 45  ω    -82.00 -56.00   0.50    5.00    --  -74.00 -64.00  54.68   52
 46  ω    -90.00 -55.00   0.50    5.00    --  -74.00 -67.00 -91.87   70
 47  ω    -80.00 -55.00   0.50    5.00    --  -74.00 -67.00-137.17   50
 48  ω    -81.00 -56.00   0.50    5.00    --  -74.00 -66.00  17.65   50
 49  ω    -86.00 -61.00   0.50    5.00    --  -78.00 -63.00-113.64   50
 50  ω    -88.00 -62.00   0.50    5.00    --  -78.00 -62.00 -52.41   52
 51  ω    -91.00 -64.00   0.50    5.00    --  -82.00 -64.00-155.07   54
 52  ω    -91.00 -64.00   0.50    5.00    --  -82.00 -64.00 -21.16   54
 53  ω    -91.00 -65.00   0.50    5.00    --  -82.00 -64.00   3.22   52
 54  ω    -95.00 -68.00   0.50    5.00    --  -86.00 -65.00  98.19   54
 55  ω    -98.00 -69.00   0.50    5.00    --  -86.00 -64.00 -87.52   58
 56  ω   -106.00 -69.00   0.50    5.00    --  -86.00 -63.00-105.81   74
 57  ω   -101.00 -72.00   0.50    5.00    --  -90.00 -65.00  84.29   58
 58  ω   -102.00 -76.00   0.50    5.00    --  -91.75 -60.00  -9.65   52
 59  ω   -105.00 -75.00   0.50    5.00    --  -91.75 -61.00  30.00   60
 60  ω   -105.00 -74.00   0.50    5.00    --  -91.75 -64.00  61.64   62
 61  ω   -101.00 -73.00   0.50    5.00    --  -91.75 -66.00 -20.02   56
 62  ω   -101.00 -75.00   0.50    5.00    --  -91.75 -61.00 120.00   52
 63  ω   -100.00 -74.00   0.50    5.00    --  -91.75 -64.00 160.38   52
 64  ω   -109.00 -73.00   0.50    5.00    --  -91.75 -67.00-135.83   72
 65  ω   -110.00 -75.00   0.50    5.00    --  -91.75 -65.00-167.61   70
 66  ω   -101.00 -74.00   0.50    5.00    --  -91.75 -65.00 146.31   54
 67  ω    -99.00 -74.00   0.50    5.00    --  -91.75 -65.00 173.03   50
 68  ω    -98.00 -73.00   0.50    5.00    --  -91.75 -67.00-174.29   50
 69  ω   -163.00 -74.00   0.50    5.00    --  -91.75 -65.00-114.93  178
 70  ω   -109.00 -73.00   0.50    5.00    --  -91.75 -67.00 -40.37   72
 71  ω   -129.00 -78.00   0.50    5.00    --  -91.75 -61.00 -60.00  102
 72  ω   -108.00 -73.00   0.50    5.00    --  -91.75 -66.00  50.94   70
 73  ω    152.00 178.00   0.50    5.00    --  110.00  64.00  51.42   52
 74  ω     94.00 121.00   0.50    5.00    --  110.00  64.00  51.42   54
 75  ω    141.00 172.00   0.50    5.00    --  113.25  77.00 120.00   62
 76  ω     91.00 125.00   0.50    5.00    --  113.25  77.00 120.00   68
 77  ω     56.00 106.00   0.50    5.00    --  113.25 -94.00 -60.00  100
 78  ω    108.00 134.00   0.50    5.00    --  113.25 -88.00 -15.93   52
 79  ω     43.00  86.00   0.50    5.00    --  113.25 -88.00 -15.93   86
 80  ω    102.00 163.00   0.50    5.00    --  113.25  45.00-180.00  122
 81  ω     91.00 146.00   0.50    5.00    --  113.25  77.00 -30.00  110
 82  ω    137.00 163.00   0.50    5.00    --  113.25  45.00-120.00   52
 83  ω     81.00 106.00   0.50    5.00    --  113.25 -94.00 150.00   50
 84  ω     46.00  76.00   0.50    5.00    --  113.25 -94.00 150.00   60
 85  ω    148.00 173.00   0.50    5.00    --  113.25  77.00  60.00   50
 86  ω     42.00  73.00   0.50    5.00    --  113.25 -77.00-150.00   62
 87  ω     91.00 132.00   0.50    5.00    --  113.25  77.00  60.00   82
 88  ω    152.00 178.00   0.50    5.00    --  113.25  61.00 -60.00   52
 89  ω     99.00 166.00   0.50    5.00    --  113.25  61.00 120.00  134
 90  ω     97.00 140.00   0.50    5.00    --  113.25  61.00 -60.00   86
 91  ω     95.00 134.00   0.50    5.00    --  113.25  77.00 150.00   78
 92  ω     92.00 176.00   0.50    5.00    --  113.25  77.00-180.00  168
 93  ω     91.00 151.00   0.50    5.00    --  113.25  77.00 -90.00  120
 94  ω     42.00  67.00   0.50    5.00    --  113.25 -61.00 -60.00   50
 95  ω    141.00 176.00   0.50    5.00    --  113.25  77.00  90.00   70
 96  ω    122.00 172.00   0.50    5.00    --  113.25  45.00  90.00  100
 97  ω     91.00 129.00   0.50    5.00    --  113.25  77.00  90.00   76
 98  ω     80.00 106.00   0.50    5.00    --  113.25 -94.00  60.00   52
 99  ω     43.00  77.00   0.50    5.00    --  113.25 -94.00  60.00   68
100  ω    144.00 169.00   0.50    5.00    --  113.25  61.00-150.00   50
101  ω     42.00  67.00   0.50    5.00    --  113.25 -61.00  60.00   50
102  ω     44.00 104.00   0.50    5.00    --  113.25 -96.00 132.86  120
103  ω    101.00 140.00   0.50    5.00    --  113.25  61.00-150.00   78
104  ω     92.00 139.00   0.50    5.00    --  113.25  77.00 -60.00   94
105  ω     43.00  68.00   0.50    5.00    --  113.25-125.00  30.00   50
106  ω     43.00  69.00   0.50    5.00    --  113.25 -77.00  90.00   52
107  ω     42.00  67.00   0.50    5.00    --  113.25 -61.00 150.00   50
108  ω     97.00 140.00   0.50    5.00    --  113.25  61.00-180.00   86
109  ω     97.00 171.00   0.50    5.00    --  113.25  61.00  30.00  148
110  ω     98.00 149.00   0.50    5.00    --  113.25  61.00-120.00  102
111  ω    140.00 173.00   0.50    5.00    --  113.25  61.00 150.00   66
112  ω     42.00  67.00   0.50    5.00    --  113.25 -61.00-150.00   50
113  ω    102.00 128.00   0.50    5.00    --  113.25  61.00 150.00   52
114  ω     43.00  68.00   0.50    5.00    --  113.25 -61.00 -90.00   50
115  ω    100.00 175.00   0.50    5.00    --  113.25  61.00 -30.00  150
116  ω     84.00 109.00   0.50    5.00    --  113.25-125.00-120.00   50
117  ω     91.00 157.00   0.50    5.00    --  113.25  77.00-120.00  132
118  ω     43.00  75.00   0.50    5.00    --  113.25-125.00-120.00   64
119  ω     99.00 150.00   0.50    5.00    --  113.25  61.00   0.00  102
120  ω     84.00 111.00   0.50    5.00    --  113.25-125.00 120.00   54
121  ω     55.00 106.00   0.50    5.00    --  113.25 -94.00 -30.00  102
122  ω    128.00 163.00   0.50    5.00    --  113.25  30.00  30.00   70
123  ω     42.00  68.00   0.50    5.00    --  113.25 -77.00  60.00   52
124  ω     69.00 105.00   0.50    5.00    --  113.25 -95.00-147.39   72
125  ω     42.00  67.00   0.50    5.00    --  113.25-125.00 120.00   50
126  ω     97.00 176.00   0.50    5.00    --  113.25  61.00 -90.00  158
127  ω     76.00 106.00   0.50    5.00    --  113.25-125.00 150.00   60
128  ω     43.00  68.00   0.50    5.00    --  113.25-125.00 -90.00   50
129  ω     73.00  98.00   0.50    5.00    --  113.25-125.00 -90.00   50
130  ω     44.00  70.00   0.50    5.00    --  113.25-125.00 -60.00   52
131  ω     78.00 110.00   0.50    5.00    --  113.25-125.00 -60.00   64
132  ω    102.00 130.00   0.50    5.00    --  113.25  49.00  54.43   56
133  ω     45.00 103.00   0.50    5.00    --  113.25-125.00  60.00  116
134  ω    142.00 178.00   0.50    5.00    --  113.25  77.00   0.00   72
135  ω     42.00  68.00   0.50    5.00    --  113.25-125.00 150.00   52
136  ω     73.00 105.00   0.50    5.00    --  113.25 -94.00  30.00   64
137  ω     77.00 102.00   0.50    5.00    --  113.25 -94.00 -90.00   50
138  ω     45.00  71.00   0.50    5.00    --  113.25 -94.00 -90.00   52
139  ω     92.00 135.00   0.50    5.00    --  113.25  77.00-150.00   86
140  ω    113.00 161.00   0.50    5.00    --  113.25 125.00 -90.00   96
141  ω    135.00 172.00   0.50    5.00    --  113.25  49.00  54.43   74
142  ω    152.00 177.00   0.50    5.00    --  113.25  77.00 -30.00   50
143  ω     91.00 117.00   0.50    5.00    --  113.25  77.00   0.00   52
144  ω     42.00  67.00   0.50    5.00    --  113.25 -61.00 -30.00   50
145  ω     91.00 116.00   0.50    5.00    --  113.25 -86.00 175.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku, XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0956855000
_diffrn_orient_matrix_UB_12      0.0652097000
_diffrn_orient_matrix_UB_13      -0.0610481000
_diffrn_orient_matrix_UB_21      -0.0131714000
_diffrn_orient_matrix_UB_22      -0.1382265000
_diffrn_orient_matrix_UB_23      -0.0860056000
_diffrn_orient_matrix_UB_31      -0.1207686000
_diffrn_orient_matrix_UB_32      0.0175556000
_diffrn_orient_matrix_UB_33      -0.0535638000
_diffrn_oxdiff_digest_frames     
;
01a24b4e00d0141ef4abdc0416e89e378600028cbb6
;
_diffrn_oxdiff_digest_hkl        
;
01fe2e45c3e4329bc19df122ac81d20da263e2
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.813
_reflns_limit_h_max              6
_reflns_limit_h_min              -6
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              17
_reflns_limit_l_min              -17
_reflns_number_gt                5519
_reflns_number_total             5708
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'SIR2011 (Burla et al.,  2007)'
_refine_diff_density_max         0.4147
_refine_diff_density_min         -0.3861
_refine_diff_density_rms         0.0591
_refine_ls_abs_structure_details 
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   0.02(3)
_refine_ls_d_res_high            0.7822
_refine_ls_d_res_low             13.0234
_refine_ls_goodness_of_fit_ref   1.0439
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     433
_refine_ls_number_reflns         5708
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0459
_refine_ls_restrained_S_all      1.0439
_refine_ls_shift/su_max          0.0064
_refine_ls_shift/su_mean         0.0008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0520P)²+0.5834P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1177
_refine_ls_wR_factor_ref         0.1188
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H) groups
2. Others
 Fixed Sof: O7(0.6) H7(0.6) O7A(0.4) H7A(0.4) O8(0.6) O8A(0.4) O57(0.6)
 H57(0.6) O57A(0.4) H57A(0.4) O58(0.6) O58A(0.4)
3.a Riding coordinates:
 O7(H7), O7A(H7A), O57(H57), O57A(H57A)
3.b Ternary CH refined with riding coordinates:
 C3(H3), C4(H4), C53(H53), C54(H54)
3.c Secondary CH2 refined with riding coordinates:
 C2(H2a,H2b), C5(H5a,H5b), C52(H52a,H52b), C55(H55a,H55b)
3.d Aromatic/amide H refined with riding coordinates:
 C9(H9), C16(H16), C17(H17), C18(H18), C19(H19), C59(H59), C66(H66), C67(H67),
 C68(H68), C69(H69)
3.e X=CH2 refined with riding coordinates:
 C10(H10a,H10b), C60(H60a,H60b)
;
_atom_sites_solution_primary     direct
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_refinement_flags_posn
N1 N 0.2629(6) 0.2273(3) 0.7093(2) 0.0329(6) Uani 1.000000 .
C2 C 0.4382(7) 0.2220(3) 0.6249(2) 0.0377(7) Uani 1.000000 .
H2a H 0.5066(7) 0.1427(3) 0.6038(2) 0.0452(9) Uiso 1.000000 R
H2b H 0.3417(7) 0.2225(3) 0.5660(2) 0.0452(9) Uiso 1.000000 R
C3 C 0.6661(7) 0.3487(3) 0.6724(3) 0.0345(7) Uani 1.000000 .
H3 H 0.8294(7) 0.3224(3) 0.6830(3) 0.0414(9) Uiso 1.000000 R
C4 C 0.5849(7) 0.4294(3) 0.7794(2) 0.0352(7) Uani 1.000000 .
H4 H 0.4737(7) 0.4864(3) 0.7717(2) 0.0422(8) Uiso 1.000000 R
C5 C 0.4132(7) 0.3192(3) 0.8083(2) 0.0332(6) Uani 1.000000 .
H5a H 0.2937(7) 0.3534(3) 0.8591(2) 0.0398(8) Uiso 1.000000 R
H5b H 0.5235(7) 0.2764(3) 0.8344(2) 0.0398(8) Uiso 1.000000 R
C6 C 0.7194(8) 0.4237(3) 0.6013(3) 0.0365(7) Uani 1.000000 .
O7 O 0.5240(10) 0.4626(5) 0.5779(5) 0.0581(14) Uani 0.600000 .
H7 H 0.5400(10) 0.5086(5) 0.5338(5) 0.0697(17) Uiso 0.600000 R
O7A O 0.798(2) 0.5487(7) 0.6401(6) 0.068(2) Uani 0.400000 .
H7A H 0.846(2) 0.5941(7) 0.5967(6) 0.082(3) Uiso 0.400000 R
O8 O 0.9476(10) 0.4454(6) 0.5707(5) 0.0582(14) Uani 0.600000 .
O8A O 0.713(2) 0.3616(8) 0.5093(6) 0.069(3) Uani 0.400000 .
C9 C 0.8185(8) 0.5132(4) 0.8571(3) 0.0441(8) Uani 1.000000 .
H9 H 0.9415(8) 0.4698(4) 0.8691(3) 0.0529(10) Uiso 1.000000 R
C10 C 0.8661(10) 0.6413(4) 0.9096(3) 0.0586(11) Uani 1.000000 .
H10a H 0.7487(10) 0.6889(4) 0.9003(3) 0.0703(13) Uiso 1.000000 R
H10b H 1.0175(10) 0.6850(4) 0.9565(3) 0.0703(13) Uiso 1.000000 R
S11 S 0.02732(18) 0.09651(9) 0.69694(7) 0.03035(17) Uani 1.000000 .
O12 O -0.0819(5) 0.0419(2) 0.59229(18) 0.0382(5) Uani 1.000000 .
O13 O -0.1425(5) 0.1351(2) 0.77743(18) 0.0380(5) Uani 1.000000 .
C14 C 0.1744(6) -0.0232(3) 0.7137(2) 0.0296(6) Uani 1.000000 .
C15 C 0.1943(6) -0.0428(3) 0.8057(2) 0.0283(6) Uani 1.000000 .
C16 C 0.3081(8) -0.1386(3) 0.8148(3) 0.0396(7) Uani 1.000000 .
H16 H 0.3149(8) -0.1504(3) 0.8766(3) 0.0476(9) Uiso 1.000000 R
C17 C 0.4125(9) -0.2174(4) 0.7300(3) 0.0483(9) Uani 1.000000 .
H17 H 0.4942(9) -0.2813(4) 0.7353(3) 0.0580(11) Uiso 1.000000 R
C18 C 0.3956(9) -0.2014(4) 0.6380(3) 0.0436(9) Uani 1.000000 .
H18 H 0.4653(9) -0.2550(4) 0.5815(3) 0.0523(11) Uiso 1.000000 R
C19 C 0.2755(7) -0.1060(3) 0.6286(2) 0.0335(7) Uani 1.000000 .
H19 H 0.2625(7) -0.0972(3) 0.5658(2) 0.0402(8) Uiso 1.000000 R
N20 N 0.0884(6) 0.0374(3) 0.89893(19) 0.0327(6) Uani 1.000000 .
O21 O -0.1019(5) -0.0218(3) 0.9293(2) 0.0460(6) Uani 1.000000 .
O22 O 0.2034(5) 0.1549(2) 0.94213(18) 0.0422(5) Uani 1.000000 .
N51 N 0.5362(6) 0.7752(3) 0.2887(2) 0.0316(5) Uani 1.000000 .
C52 C 0.7175(7) 0.7807(3) 0.3734(2) 0.0370(7) Uani 1.000000 .
H52a H 0.8657(7) 0.8599(3) 0.3944(2) 0.0444(8) Uiso 1.000000 R
H52b H 0.6206(7) 0.7806(3) 0.4324(2) 0.0444(8) Uiso 1.000000 R
C53 C 0.8185(7) 0.6532(3) 0.3263(3) 0.0330(7) Uani 1.000000 .
H53 H 1.0082(7) 0.6795(3) 0.3158(3) 0.0395(8) Uiso 1.000000 R
C54 C 0.6578(7) 0.5733(3) 0.2195(2) 0.0349(7) Uani 1.000000 .
H54 H 0.4897(7) 0.5159(3) 0.2268(2) 0.0419(8) Uiso 1.000000 R
C55 C 0.5948(7) 0.6836(3) 0.1900(2) 0.0332(6) Uani 1.000000 .
H55a H 0.4410(7) 0.6489(3) 0.1392(2) 0.0398(8) Uiso 1.000000 R
H55b H 0.7476(7) 0.7266(3) 0.1639(2) 0.0398(8) Uiso 1.000000 R
C56 C 0.7968(8) 0.5796(3) 0.3969(3) 0.0366(8) Uani 1.000000 .
O57 O 1.0029(10) 0.5567(6) 0.4266(5) 0.0600(14) Uani 0.600000 .
H57 H 0.9901(10) 0.5134(6) 0.4717(5) 0.0721(17) Uiso 0.600000 R
O57A O 0.750(2) 0.4534(8) 0.3566(6) 0.069(2) Uani 0.400000 .
H57A H 0.755(2) 0.4087(8) 0.4007(6) 0.083(3) Uiso 0.400000 R
O58 O 0.5637(10) 0.5412(5) 0.4215(5) 0.0576(13) Uani 0.600000 .
O58A O 0.851(2) 0.6420(7) 0.4903(6) 0.067(2) Uani 0.400000 .
C59 C 0.8084(8) 0.4895(4) 0.1411(3) 0.0447(8) Uani 1.000000 .
H59 H 0.9744(8) 0.5329(4) 0.1287(3) 0.0536(10) Uiso 1.000000 R
C60 C 0.7263(11) 0.3615(4) 0.0891(3) 0.0594(11) Uani 1.000000 .
H60a H 0.5615(11) 0.3143(4) 0.0991(3) 0.0713(14) Uiso 1.000000 R
H60b H 0.8324(11) 0.3172(4) 0.0419(3) 0.0713(14) Uiso 1.000000 R
S61 S 0.43235(18) 0.90603(9) 0.30136(7) 0.02998(17) Uani 1.000000 .
O62 O 0.3786(5) 0.9610(2) 0.40613(17) 0.0380(5) Uani 1.000000 .
O63 O 0.2249(5) 0.8672(2) 0.22053(18) 0.0372(5) Uani 1.000000 .
C64 C 0.7020(6) 1.0269(3) 0.2843(2) 0.0285(6) Uani 1.000000 .
C65 C 0.7380(6) 1.0452(3) 0.1924(2) 0.0286(6) Uani 1.000000 .
C66 C 0.9485(8) 1.1413(3) 0.1836(3) 0.0393(7) Uani 1.000000 .
H66 H 0.9677(8) 1.1529(3) 0.1217(3) 0.0471(9) Uiso 1.000000 R
C67 C 1.1315(8) 1.2203(4) 0.2684(3) 0.0479(9) Uani 1.000000 .
H67 H 1.2767(8) 1.2844(4) 0.2633(3) 0.0575(11) Uiso 1.000000 R
C68 C 1.0989(8) 1.2042(4) 0.3605(3) 0.0444(9) Uani 1.000000 .
H68 H 1.2224(8) 1.2578(4) 0.4170(3) 0.0533(11) Uiso 1.000000 R
C69 C 0.8841(7) 1.1090(3) 0.3696(2) 0.0354(7) Uani 1.000000 .
H69 H 0.8617(7) 1.0999(3) 0.4322(2) 0.0425(8) Uiso 1.000000 R
N70 N 0.5538(6) 0.9650(3) 0.0991(2) 0.0327(6) Uani 1.000000 .
O71 O 0.4207(6) 1.0240(3) 0.0687(2) 0.0465(6) Uani 1.000000 .
O72 O 0.5497(5) 0.8474(2) 0.05576(18) 0.0426(6) Uani 1.000000 .


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
N1 C2 1.485(4) . ?
N1 C5 1.471(4) . ?
N1 S11 1.617(3) . ?
C2 H2a 0.9700 . ?
C2 H2b 0.9700 . ?
C2 C3 1.531(5) . ?
C3 H3 0.9800 . ?
C3 C4 1.557(4) . ?
C3 C6 1.515(5) . ?
C4 H4 0.9800 . ?
C4 C5 1.525(4) . ?
C4 C9 1.495(5) . ?
C5 H5a 0.9700 . ?
C5 H5b 0.9700 . ?
C6 O7 1.271(6) . ?
C6 O7A 1.254(8) . ?
C6 O8 1.253(6) . ?
C6 O8A 1.218(9) . ?
O7 H7 0.9349 . ?
O7 O7A 1.554(11) . ?
O7 O8A 1.689(10) . ?
O7A H7A 0.9299 . ?
O7A O8 1.565(11) . ?
O8 O8A 1.396(12) . ?
C9 H9 0.9300 . ?
C9 C10 1.302(6) . ?
C10 H10a 0.9300 . ?
C10 H10b 0.9300 . ?
S11 O12 1.426(2) . ?
S11 O13 1.431(2) . ?
S11 C14 1.763(3) . ?
C14 C15 1.400(4) . ?
C14 C19 1.400(4) . ?
C15 C16 1.375(5) . ?
C15 N20 1.475(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(5) . ?
C17 H17 0.9300 . ?
C17 C18 1.379(5) . ?
C18 H18 0.9300 . ?
C18 C19 1.393(5) . ?
C19 H19 0.9300 . ?
N20 O21 1.220(4) . ?
N20 O22 1.218(4) . ?
N51 C52 1.489(4) . ?
N51 C55 1.468(4) . ?
N51 S61 1.615(3) . ?
C52 H52a 0.9700 . ?
C52 H52b 0.9700 . ?
C52 C53 1.539(5) . ?
C53 H53 0.9800 . ?
C53 C54 1.550(5) . ?
C53 C56 1.497(5) . ?
C54 H54 0.9800 . ?
C54 C55 1.534(4) . ?
C54 C59 1.504(5) . ?
C55 H55a 0.9700 . ?
C55 H55b 0.9700 . ?
C56 O57 1.252(7) . ?
C56 O57A 1.268(8) . ?
C56 O58 1.271(6) . ?
C56 O58A 1.235(8) . ?
O57 H57 0.9249 . ?
O57 O57A 1.564(12) . ?
O57 O58A 1.424(11) . ?
O57A H57A 0.9336 . ?
O57A O58 1.576(11) . ?
O58 O58A 1.676(10) . ?
C59 H59 0.9300 . ?
C59 C60 1.301(6) . ?
C60 H60a 0.9300 . ?
C60 H60b 0.9300 . ?
S61 O62 1.428(2) . ?
S61 O63 1.429(2) . ?
S61 C64 1.781(3) . ?
C64 C65 1.391(4) . ?
C64 C69 1.394(4) . ?
C65 C66 1.377(5) . ?
C65 N70 1.468(4) . ?
C66 H66 0.9300 . ?
C66 C67 1.387(5) . ?
C67 H67 0.9300 . ?
C67 C68 1.380(6) . ?
C68 H68 0.9300 . ?
C68 C69 1.386(5) . ?
C69 H69 0.9300 . ?
N70 O71 1.226(4) . ?
N70 O72 1.218(4) . ?

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
C5 N1 C2 109.9(3) . . ?
S11 N1 C2 119.0(2) . . ?
S11 N1 C5 123.1(2) . . ?
H2a C2 N1 111.01(16) . . ?
H2b C2 N1 111.01(18) . . ?
H2b C2 H2a 109.0 . . ?
C3 C2 N1 103.8(3) . . ?
C3 C2 H2a 111.01(19) . . ?
C3 C2 H2b 111.01(18) . . ?
H3 C3 C2 108.24(19) . . ?
C4 C3 C2 106.2(3) . . ?
C4 C3 H3 108.24(19) . . ?
C6 C3 C2 111.1(3) . . ?
C6 C3 H3 108.2(2) . . ?
C6 C3 C4 114.7(3) . . ?
H4 C4 C3 109.42(18) . . ?
C5 C4 C3 102.1(2) . . ?
C5 C4 H4 109.42(18) . . ?
C9 C4 C3 113.8(3) . . ?
C9 C4 H4 109.42(19) . . ?
C9 C4 C5 112.4(3) . . ?
C4 C5 N1 101.8(2) . . ?
H5a C5 N1 111.41(16) . . ?
H5a C5 C4 111.41(16) . . ?
H5b C5 N1 111.41(16) . . ?
H5b C5 C4 111.41(18) . . ?
H5b C5 H5a 109.3 . . ?
O7 C6 C3 116.1(4) . . ?
O7A C6 C3 118.6(5) . . ?
O7A C6 O7 76.0(6) . . ?
O8 C6 C3 119.7(4) . . ?
O8 C6 O7 124.2(5) . . ?
O8 C6 O7A 77.2(6) . . ?
O8A C6 C3 119.5(5) . . ?
O8A C6 O7 85.5(6) . . ?
O8A C6 O7A 121.5(6) . . ?
O8A C6 O8 68.8(6) . . ?
H7 O7 C6 121.3 . . ?
O7A O7 C6 51.5(4) . . ?
O7A O7 H7 92.7(3) . . ?
O8A O7 C6 46.0(4) . . ?
O8A O7 H7 92.3(3) . . ?
O8A O7 O7A 83.2(6) . . ?
O7 O7A C6 52.5(4) . . ?
H7A O7A C6 118.6 . . ?
H7A O7A O7 95.3(3) . . ?
O8 O7A C6 51.3(4) . . ?
O8 O7A O7 91.3(5) . . ?
O8 O7A H7A 85.8(3) . . ?
O7A O8 C6 51.4(4) . . ?
O8A O8 C6 54.4(4) . . ?
O8A O8 O7A 93.4(5) . . ?
O7 O8A C6 48.6(4) . . ?
O8 O8A C6 56.8(5) . . ?
O8 O8A O7 92.1(5) . . ?
H9 C9 C4 116.93(19) . . ?
C10 C9 C4 126.1(4) . . ?
C10 C9 H9 116.9(3) . . ?
H10a C10 C9 120.0 . . ?
H10b C10 C9 120.0 . . ?
H10b C10 H10a 120.0 . . ?
O12 S11 N1 105.68(14) . . ?
O13 S11 N1 107.75(14) . . ?
O13 S11 O12 119.96(15) . . ?
C14 S11 N1 108.59(14) . . ?
C14 S11 O12 106.32(14) . . ?
C14 S11 O13 108.14(14) . . ?
C15 C14 S11 124.7(2) . . ?
C19 C14 S11 117.7(2) . . ?
C19 C14 C15 117.5(3) . . ?
C16 C15 C14 122.7(3) . . ?
N20 C15 C14 121.6(3) . . ?
N20 C15 C16 115.7(3) . . ?
H16 C16 C15 120.65(19) . . ?
C17 C16 C15 118.7(3) . . ?
C17 C16 H16 120.7(2) . . ?
H17 C17 C16 119.9(2) . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9(2) . . ?
H18 C18 C17 119.6(2) . . ?
C19 C18 C17 120.8(3) . . ?
C19 C18 H18 119.58(19) . . ?
C18 C19 C14 120.0(3) . . ?
H19 C19 C14 120.01(18) . . ?
H19 C19 C18 120.01(19) . . ?
O21 N20 C15 116.7(3) . . ?
O22 N20 C15 118.2(3) . . ?
O22 N20 O21 125.1(3) . . ?
C55 N51 C52 109.8(2) . . ?
S61 N51 C52 118.7(2) . . ?
S61 N51 C55 123.4(2) . . ?
H52a C52 N51 110.98(16) . . ?
H52b C52 N51 110.98(16) . . ?
H52b C52 H52a 109.0 . . ?
C53 C52 N51 103.9(3) . . ?
C53 C52 H52a 110.98(19) . . ?
C53 C52 H52b 110.98(17) . . ?
H53 C53 C52 108.14(18) . . ?
C54 C53 C52 106.0(3) . . ?
C54 C53 H53 108.14(18) . . ?
C56 C53 C52 111.1(3) . . ?
C56 C53 H53 108.1(2) . . ?
C56 C53 C54 115.1(3) . . ?
H54 C54 C53 109.33(17) . . ?
C55 C54 C53 102.5(2) . . ?
C55 C54 H54 109.33(17) . . ?
C59 C54 C53 114.0(3) . . ?
C59 C54 H54 109.33(19) . . ?
C59 C54 C55 112.1(3) . . ?
C54 C55 N51 101.8(2) . . ?
H55a C55 N51 111.41(17) . . ?
H55a C55 C54 111.41(17) . . ?
H55b C55 N51 111.41(16) . . ?
H55b C55 C54 111.41(17) . . ?
H55b C55 H55a 109.3 . . ?
O57 C56 C53 119.5(4) . . ?
O57A C56 C53 117.7(5) . . ?
O57A C56 O57 76.7(6) . . ?
O58 C56 C53 116.8(4) . . ?
O58 C56 O57 123.7(5) . . ?
O58 C56 O57A 76.8(5) . . ?
O58A C56 C53 120.0(4) . . ?
O58A C56 O57 69.8(6) . . ?
O58A C56 O57A 121.8(6) . . ?
O58A C56 O58 83.9(6) . . ?
H57 O57 C56 119.4 . . ?
O57A O57 C56 52.1(4) . . ?
O57A O57 H57 92.1(3) . . ?
O58A O57 C56 54.5(4) . . ?
O58A O57 H57 88.8(4) . . ?
O58A O57 O57A 94.0(5) . . ?
O57 O57A C56 51.2(4) . . ?
H57A O57A C56 117.3 . . ?
H57A O57A O57 84.9(3) . . ?
O58 O57A C56 51.7(4) . . ?
O58 O57A O57 90.2(5) . . ?
O58 O57A H57A 94.4(3) . . ?
O57A O58 C56 51.5(4) . . ?
O58A O58 C56 47.1(4) . . ?
O58A O58 O57A 84.5(6) . . ?
O57 O58A C56 55.7(5) . . ?
O58 O58A C56 49.0(4) . . ?
O58 O58A O57 91.4(5) . . ?
H59 C59 C54 117.23(19) . . ?
C60 C59 C54 125.5(4) . . ?
C60 C59 H59 117.2(3) . . ?
H60a C60 C59 120.0 . . ?
H60b C60 C59 120.0 . . ?
H60b C60 H60a 120.0 . . ?
O62 S61 N51 105.90(14) . . ?
O63 S61 N51 107.39(14) . . ?
O63 S61 O62 120.35(14) . . ?
C64 S61 N51 108.62(13) . . ?
C64 S61 O62 106.26(14) . . ?
C64 S61 O63 107.90(14) . . ?
C65 C64 S61 124.1(2) . . ?
C69 C64 S61 117.2(2) . . ?
C69 C64 C65 118.7(3) . . ?
C66 C65 C64 121.8(3) . . ?
N70 C65 C64 122.5(3) . . ?
N70 C65 C66 115.7(3) . . ?
H66 C66 C65 120.56(19) . . ?
C67 C66 C65 118.9(3) . . ?
C67 C66 H66 120.6(2) . . ?
H67 C67 C66 119.9(2) . . ?
C68 C67 C66 120.2(3) . . ?
C68 C67 H67 119.9(2) . . ?
H68 C68 C67 119.6(2) . . ?
C69 C68 C67 120.7(3) . . ?
C69 C68 H68 119.6(2) . . ?
C68 C69 C64 119.6(3) . . ?
H69 C69 C64 120.19(17) . . ?
H69 C69 C68 120.2(2) . . ?
O71 N70 C65 116.6(3) . . ?
O72 N70 C65 118.7(3) . . ?
O72 N70 O71 124.6(3) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.858
_oxdiff_exptl_absorpt_empirical_full_min 0.319
