# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

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

data_pgsk_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2223346'
loop_
_audit_author_name
_audit_author_address
'Avelino Martin Alonso'
;Universidad de Alcala
Spain
;
_audit_update_record             
;
2022-11-30 deposited with the CCDC.	2022-12-30 downloaded from the CCDC.
;
_audit_creation_date             2022-09-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
pilar.gomez@uah.es
avelino.martin@uah.es
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H28 N2 O8'
_chemical_formula_sum            'C31 H28 N2 O8'
_chemical_formula_weight         556.55
_chemical_absolute_configuration unk
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   12.4038(19)
_cell_length_b                   6.0006(9)
_cell_length_c                   18.430(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.886(4)
_cell_angle_gamma                90
_cell_volume                     1319.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2053
_cell_measurement_temperature    200.00
_cell_measurement_theta_max      20.907
_cell_measurement_theta_min      2.459
_shelx_estimated_absorpt_T_max   0.996
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1366 before and 0.0687 after correction.
The Ratio of minimum to maximum transmission is 0.8534.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1446
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            35365
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         3.403
_diffrn_ambient_temperature      200.00
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Venture diffractometer with PhotonIII_C14 charge-integrating and 
photon counting pixel array detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'INCOATEC I\ms 3.0'
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.814
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                3286
_reflns_number_total             4636
_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 V8.40B (Bruker, 2019)'
_computing_data_collection       'Apex3 v2019.11-0 (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.164
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 
;
 Flack x determined using 1154 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.6(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     422
_refine_ls_number_reflns         4636
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0859
_refine_ls_R_factor_gt           0.0452
_refine_ls_restrained_S_all      1.034
_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)+(0.0239P)²+0.3013P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0962
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C39(H39), C40(H40), C41(H41), C42(H42), C43(H43)
;
_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 0.3803(4) 0.8185(7) 0.3582(2) 0.0239(10) Uani 1 1 d . . . . .
C2 C 0.5045(4) 0.7767(9) 0.3962(3) 0.0295(11) Uani 1 1 d . . . . .
H2A H 0.514(3) 0.709(7) 0.447(3) 0.036(13) Uiso 1 1 d . . . . .
H2B H 0.551(3) 0.927(8) 0.402(2) 0.027(12) Uiso 1 1 d . . . . .
C3 C 0.5336(3) 0.6018(8) 0.3428(2) 0.0270(10) Uani 1 1 d . . . . .
H3 H 0.557(3) 0.445(7) 0.372(2) 0.015(10) Uiso 1 1 d . . . . .
C4 C 0.4182(4) 0.5600(8) 0.2861(2) 0.0255(10) Uani 1 1 d . . . . .
H4 H 0.405(3) 0.403(8) 0.261(2) 0.033(12) Uiso 1 1 d . . . . .
C6 C 0.3107(4) 0.9168(8) 0.4061(3) 0.0293(11) Uani 1 1 d . . . . .
H6 H 0.230(4) 0.914(7) 0.378(2) 0.031(12) Uiso 1 1 d . . . . .
C7 C 0.3231(4) 0.7853(9) 0.4779(3) 0.0316(11) Uani 1 1 d . . . . .
H7A H 0.311(3) 0.627(7) 0.466(2) 0.019(11) Uiso 1 1 d . . . . .
H7B H 0.401(3) 0.807(6) 0.513(2) 0.017(10) Uiso 1 1 d . . . . .
C9 C 0.3872(4) 0.7533(7) 0.2308(2) 0.0248(10) Uani 1 1 d . . . . .
H9 H 0.438(3) 0.779(7) 0.202(2) 0.028(12) Uiso 1 1 d . . . . .
C10 C 0.3713(4) 0.9437(7) 0.2820(2) 0.0230(10) Uani 1 1 d . . . . .
H10 H 0.424(3) 1.071(8) 0.288(2) 0.031(12) Uiso 1 1 d . . . . .
C11 C 0.2730(4) 0.7185(8) 0.1766(2) 0.0265(10) Uani 1 1 d . . . . .
C13 C 0.2552(4) 1.0305(7) 0.2459(2) 0.0257(11) Uani 1 1 d . . . . .
C20 C 0.4842(5) -0.1927(9) 0.0581(3) 0.0431(14) Uani 1 1 d . . . . .
H20 H 0.498251 -0.332998 0.038609 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3772(5) -0.1055(9) 0.0378(3) 0.0435(13) Uani 1 1 d . . . . .
H21 H 0.317809 -0.184969 0.004256 0.052 Uiso 1 1 calc R U . . .
C22 C 0.3572(4) 0.0984(9) 0.0665(3) 0.0390(12) Uani 1 1 d . . . . .
H22 H 0.283495 0.158564 0.053095 0.047 Uiso 1 1 calc R U . . .
C23 C 0.4434(4) 0.2148(8) 0.1145(3) 0.0343(12) Uani 1 1 d . . . . .
H23 H 0.428694 0.354944 0.133777 0.041 Uiso 1 1 calc R U . . .
C24 C 0.5509(4) 0.1303(8) 0.1349(2) 0.0322(12) Uani 1 1 d . . . . .
C25 C 0.5716(4) -0.0767(8) 0.1069(3) 0.0378(13) Uani 1 1 d . . . . .
H25 H 0.644949 -0.138106 0.121129 0.045 Uiso 1 1 calc R U . . .
C26 C 0.6483(5) 0.2561(12) 0.1840(3) 0.0508(16) Uani 1 1 d . . . . .
H26A H 0.693(5) 0.354(11) 0.154(3) 0.08(2) Uiso 1 1 d . . . . .
H26B H 0.710(5) 0.156(10) 0.209(3) 0.08(2) Uiso 1 1 d . . . . .
C28 C 0.6665(4) 0.5777(9) 0.2621(2) 0.0334(11) Uani 1 1 d . . . . .
C30 C 0.0874(3) 0.9159(8) 0.1442(2) 0.0280(11) Uani 1 1 d . . . . .
C31 C 0.0549(4) 1.1035(8) 0.1008(3) 0.0355(12) Uani 1 1 d . . . . .
H31 H 0.107608 1.217287 0.099616 0.043 Uiso 1 1 calc R U . . .
C32 C -0.0556(4) 1.1240(9) 0.0590(3) 0.0460(14) Uani 1 1 d . . . . .
H32 H -0.079113 1.251428 0.028123 0.055 Uiso 1 1 calc R U . . .
C33 C -0.1313(4) 0.9606(9) 0.0622(3) 0.0506(16) Uani 1 1 d . . . . .
H33 H -0.207184 0.976126 0.033458 0.061 Uiso 1 1 calc R U . . .
C34 C -0.0991(4) 0.7742(9) 0.1063(3) 0.0503(15) Uani 1 1 d . . . . .
H34 H -0.152465 0.662689 0.108573 0.060 Uiso 1 1 calc R U . . .
C35 C 0.0123(4) 0.7507(9) 0.1476(3) 0.0422(13) Uani 1 1 d . . . . .
H35 H 0.036169 0.622075 0.177729 0.051 Uiso 1 1 calc R U . . .
C36 C 0.2206(4) 0.7411(9) 0.5680(3) 0.0341(12) Uani 1 1 d . . . . .
C37 C 0.1285(4) 0.8218(8) 0.5972(2) 0.0313(11) Uani 1 1 d . . . . .
C39 C 0.0941(4) 0.6914(9) 0.6483(3) 0.0405(13) Uani 1 1 d . . . . .
H39 H 0.131167 0.554221 0.664443 0.049 Uiso 1 1 calc R U . . .
C40 C 0.0074(4) 0.7565(10) 0.6763(3) 0.0468(14) Uani 1 1 d . . . . .
H40 H -0.016160 0.663930 0.710973 0.056 Uiso 1 1 calc R U . . .
C41 C -0.0458(4) 0.9581(10) 0.6538(3) 0.0495(15) Uani 1 1 d . . . . .
H41 H -0.105769 1.004399 0.673132 0.059 Uiso 1 1 calc R U . . .
C42 C -0.0116(4) 1.0919(10) 0.6032(3) 0.0451(13) Uani 1 1 d . . . . .
H42 H -0.047825 1.230580 0.588107 0.054 Uiso 1 1 calc R U . . .
C43 C 0.0753(4) 1.0246(9) 0.5743(3) 0.0393(13) Uani 1 1 d . . . . .
H43 H 0.098343 1.115920 0.539161 0.047 Uiso 1 1 calc R U . . .
N12 N 0.2025(3) 0.8898(6) 0.18739(19) 0.0268(9) Uani 1 1 d . . . . .
N19 N 0.6205(3) 0.6878(7) 0.3102(2) 0.0316(10) Uani 1 1 d . . . . .
H19 H 0.655(4) 0.809(9) 0.333(3) 0.059(18) Uiso 1 1 d . . . . .
O5 O 0.3415(2) 0.5968(5) 0.33238(15) 0.0252(7) Uani 1 1 d . . . . .
O8 O 0.3457(3) 1.1410(5) 0.42544(19) 0.0360(9) Uani 1 1 d . . . . .
H8 H 0.313(5) 1.227(10) 0.388(3) 0.07(2) Uiso 1 1 d . . . . .
O14 O 0.2115(2) 1.1943(5) 0.26488(17) 0.0327(8) Uani 1 1 d . . . . .
O15 O 0.2443(3) 0.5704(5) 0.13073(17) 0.0348(8) Uani 1 1 d . . . . .
O18 O 0.2378(3) 0.8653(5) 0.51160(16) 0.0330(8) Uani 1 1 d . . . . .
O27 O 0.6094(3) 0.3854(6) 0.23847(18) 0.0399(9) Uani 1 1 d . . . . .
O29 O 0.7454(3) 0.6420(6) 0.24099(18) 0.0396(9) Uani 1 1 d . . . . .
O38 O 0.2781(3) 0.5796(7) 0.5923(2) 0.0537(11) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.529(6) . ?
C1 C6 1.514(6) . ?
C1 C10 1.569(6) . ?
C1 O5 1.450(5) . ?
C2 H2A 0.99(4) . ?
C2 H2B 1.06(4) . ?
C2 C3 1.548(6) . ?
C3 H3 1.08(4) . ?
C3 C4 1.545(6) . ?
C3 N19 1.464(6) . ?
C4 H4 1.05(4) . ?
C4 C9 1.522(6) . ?
C4 O5 1.458(5) . ?
C6 H6 0.99(4) . ?
C6 C7 1.511(6) . ?
C6 O8 1.428(6) . ?
C7 H7A 0.98(4) . ?
C7 H7B 1.02(4) . ?
C7 O18 1.447(5) . ?
C9 H9 0.95(4) . ?
C9 C10 1.528(6) . ?
C9 C11 1.507(6) . ?
C10 H10 0.99(5) . ?
C10 C13 1.504(6) . ?
C11 N12 1.399(5) . ?
C11 O15 1.211(5) . ?
C13 N12 1.385(5) . ?
C13 O14 1.219(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(7) . ?
C20 C25 1.391(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(6) . ?
C24 C25 1.395(6) . ?
C24 C26 1.500(7) . ?
C25 H25 0.9500 . ?
C26 H26A 1.06(6) . ?
C26 H26B 0.98(6) . ?
C26 O27 1.452(6) . ?
C28 N19 1.351(6) . ?
C28 O27 1.362(6) . ?
C28 O29 1.211(5) . ?
C30 C31 1.375(6) . ?
C30 C35 1.374(6) . ?
C30 N12 1.440(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.382(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.370(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.376(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.390(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.473(6) . ?
C36 O18 1.342(6) . ?
C36 O38 1.213(6) . ?
C37 C39 1.379(6) . ?
C37 C43 1.394(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.371(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(7) . ?
C42 H42 0.9500 . ?
C42 C43 1.387(7) . ?
C43 H43 0.9500 . ?
N19 H19 0.89(5) . ?
O8 H8 0.87(6) . ?

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 C1 C10 107.8(4) . . ?
C6 C1 C2 117.4(4) . . ?
C6 C1 C10 115.1(3) . . ?
O5 C1 C2 101.7(3) . . ?
O5 C1 C6 111.0(4) . . ?
O5 C1 C10 102.1(3) . . ?
C1 C2 H2A 110(2) . . ?
C1 C2 H2B 111(2) . . ?
C1 C2 C3 101.6(3) . . ?
H2A C2 H2B 110(3) . . ?
C3 C2 H2A 109(3) . . ?
C3 C2 H2B 115(2) . . ?
C2 C3 H3 110(2) . . ?
C4 C3 C2 101.9(3) . . ?
C4 C3 H3 106(2) . . ?
N19 C3 C2 110.4(4) . . ?
N19 C3 H3 113(2) . . ?
N19 C3 C4 115.5(4) . . ?
C3 C4 H4 117(2) . . ?
C9 C4 C3 110.3(4) . . ?
C9 C4 H4 114(2) . . ?
O5 C4 C3 102.2(3) . . ?
O5 C4 H4 110(2) . . ?
O5 C4 C9 101.0(3) . . ?
C1 C6 H6 109(2) . . ?
C7 C6 C1 111.7(4) . . ?
C7 C6 H6 108(2) . . ?
O8 C6 C1 109.3(4) . . ?
O8 C6 H6 110(3) . . ?
O8 C6 C7 108.8(4) . . ?
C6 C7 H7A 110(2) . . ?
C6 C7 H7B 110(2) . . ?
H7A C7 H7B 109(3) . . ?
O18 C7 C6 107.0(4) . . ?
O18 C7 H7A 109(2) . . ?
O18 C7 H7B 111(2) . . ?
C4 C9 H9 115(3) . . ?
C4 C9 C10 102.0(3) . . ?
C10 C9 H9 116(3) . . ?
C11 C9 C4 111.0(4) . . ?
C11 C9 H9 108(3) . . ?
C11 C9 C10 104.9(4) . . ?
C1 C10 H10 112(2) . . ?
C9 C10 C1 101.8(3) . . ?
C9 C10 H10 117(2) . . ?
C13 C10 C1 112.7(4) . . ?
C13 C10 C9 104.8(3) . . ?
C13 C10 H10 108(2) . . ?
N12 C11 C9 108.3(4) . . ?
O15 C11 C9 127.5(4) . . ?
O15 C11 N12 124.2(4) . . ?
N12 C13 C10 108.9(4) . . ?
O14 C13 C10 126.8(4) . . ?
O14 C13 N12 124.2(4) . . ?
C21 C20 H20 119.8 . . ?
C21 C20 C25 120.5(5) . . ?
C25 C20 H20 119.8 . . ?
C20 C21 H21 120.3 . . ?
C20 C21 C22 119.5(5) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.3(5) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(5) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C25 119.2(5) . . ?
C23 C24 C26 122.6(5) . . ?
C25 C24 C26 118.2(5) . . ?
C20 C25 C24 119.7(5) . . ?
C20 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C24 C26 H26A 114(3) . . ?
C24 C26 H26B 112(4) . . ?
H26A C26 H26B 97(4) . . ?
O27 C26 C24 108.7(4) . . ?
O27 C26 H26A 113(3) . . ?
O27 C26 H26B 112(4) . . ?
N19 C28 O27 110.4(4) . . ?
O29 C28 N19 125.4(5) . . ?
O29 C28 O27 124.3(5) . . ?
C31 C30 N12 120.0(4) . . ?
C35 C30 C31 121.5(4) . . ?
C35 C30 N12 118.6(4) . . ?
C30 C31 H31 120.5 . . ?
C30 C31 C32 119.0(5) . . ?
C32 C31 H31 120.5 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 119.9(5) . . ?
C33 C32 H32 120.0 . . ?
C32 C33 H33 119.5 . . ?
C32 C33 C34 121.1(5) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 120.3 . . ?
C33 C34 C35 119.3(5) . . ?
C35 C34 H34 120.3 . . ?
C30 C35 C34 119.1(5) . . ?
C30 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
O18 C36 C37 113.8(4) . . ?
O38 C36 C37 124.3(5) . . ?
O38 C36 O18 121.9(4) . . ?
C39 C37 C36 118.7(4) . . ?
C39 C37 C43 119.5(5) . . ?
C43 C37 C36 121.8(5) . . ?
C37 C39 H39 119.4 . . ?
C40 C39 C37 121.1(5) . . ?
C40 C39 H39 119.4 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.6(5) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.1(5) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.3(5) . . ?
C43 C42 H42 119.9 . . ?
C37 C43 H43 120.3 . . ?
C42 C43 C37 119.4(5) . . ?
C42 C43 H43 120.3 . . ?
C11 N12 C30 124.4(4) . . ?
C13 N12 C11 112.2(3) . . ?
C13 N12 C30 123.4(4) . . ?
C3 N19 H19 114(4) . . ?
C28 N19 C3 126.0(4) . . ?
C28 N19 H19 118(4) . . ?
C1 O5 C4 96.9(3) . . ?
C6 O8 H8 108(4) . . ?
C36 O18 C7 115.9(4) . . ?
C28 O27 C26 115.5(4) . . ?

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 -4.0(4) . . . . ?
C1 C2 C3 N19 119.1(4) . . . . ?
C1 C6 C7 O18 -169.0(4) . . . . ?
C1 C10 C13 N12 -102.1(4) . . . . ?
C1 C10 C13 O14 76.3(6) . . . . ?
C2 C1 C6 C7 -52.2(6) . . . . ?
C2 C1 C6 O8 68.3(5) . . . . ?
C2 C1 C10 C9 78.5(4) . . . . ?
C2 C1 C10 C13 -169.7(4) . . . . ?
C2 C1 O5 C4 -57.9(4) . . . . ?
C2 C3 C4 C9 76.0(4) . . . . ?
C2 C3 C4 O5 -30.8(4) . . . . ?
C2 C3 N19 C28 179.1(4) . . . . ?
C3 C4 C9 C10 -67.0(4) . . . . ?
C3 C4 C9 C11 -178.2(4) . . . . ?
C3 C4 O5 C1 54.8(4) . . . . ?
C4 C3 N19 C28 -66.1(6) . . . . ?
C4 C9 C10 C1 -7.4(4) . . . . ?
C4 C9 C10 C13 -125.0(4) . . . . ?
C4 C9 C11 N12 117.2(4) . . . . ?
C4 C9 C11 O15 -62.9(6) . . . . ?
C6 C1 C2 C3 159.1(4) . . . . ?
C6 C1 C10 C9 -148.4(4) . . . . ?
C6 C1 C10 C13 -36.6(5) . . . . ?
C6 C1 O5 C4 176.6(3) . . . . ?
C6 C7 O18 C36 167.6(4) . . . . ?
C9 C4 O5 C1 -59.0(3) . . . . ?
C9 C10 C13 N12 7.8(5) . . . . ?
C9 C10 C13 O14 -173.7(4) . . . . ?
C9 C11 N12 C13 -3.1(5) . . . . ?
C9 C11 N12 C30 178.1(4) . . . . ?
C10 C1 C2 C3 -69.0(4) . . . . ?
C10 C1 C6 C7 179.3(4) . . . . ?
C10 C1 C6 O8 -60.2(5) . . . . ?
C10 C1 O5 C4 53.4(3) . . . . ?
C10 C9 C11 N12 7.8(5) . . . . ?
C10 C9 C11 O15 -172.3(4) . . . . ?
C10 C13 N12 C11 -3.1(5) . . . . ?
C10 C13 N12 C30 175.6(4) . . . . ?
C11 C9 C10 C1 108.4(4) . . . . ?
C11 C9 C10 C13 -9.2(4) . . . . ?
C20 C21 C22 C23 0.6(7) . . . . ?
C21 C20 C25 C24 -0.6(7) . . . . ?
C21 C22 C23 C24 -0.2(7) . . . . ?
C22 C23 C24 C25 -0.7(7) . . . . ?
C22 C23 C24 C26 177.0(5) . . . . ?
C23 C24 C25 C20 1.0(7) . . . . ?
C23 C24 C26 O27 34.2(8) . . . . ?
C24 C26 O27 C28 -150.5(4) . . . . ?
C25 C20 C21 C22 -0.2(8) . . . . ?
C25 C24 C26 O27 -148.1(5) . . . . ?
C26 C24 C25 C20 -176.7(5) . . . . ?
C30 C31 C32 C33 1.1(8) . . . . ?
C31 C30 C35 C34 -0.1(8) . . . . ?
C31 C30 N12 C11 -117.6(5) . . . . ?
C31 C30 N12 C13 63.7(6) . . . . ?
C31 C32 C33 C34 -0.3(9) . . . . ?
C32 C33 C34 C35 -0.8(9) . . . . ?
C33 C34 C35 C30 0.9(8) . . . . ?
C35 C30 C31 C32 -0.9(7) . . . . ?
C35 C30 N12 C11 62.5(6) . . . . ?
C35 C30 N12 C13 -116.2(5) . . . . ?
C36 C37 C39 C40 -178.8(5) . . . . ?
C36 C37 C43 C42 179.5(5) . . . . ?
C37 C36 O18 C7 -176.5(4) . . . . ?
C37 C39 C40 C41 -0.9(8) . . . . ?
C39 C37 C43 C42 -0.1(7) . . . . ?
C39 C40 C41 C42 0.2(8) . . . . ?
C40 C41 C42 C43 0.5(8) . . . . ?
C41 C42 C43 C37 -0.6(7) . . . . ?
C43 C37 C39 C40 0.9(7) . . . . ?
N12 C30 C31 C32 179.2(4) . . . . ?
N12 C30 C35 C34 179.8(5) . . . . ?
N19 C3 C4 C9 -43.6(5) . . . . ?
N19 C3 C4 O5 -150.4(4) . . . . ?
N19 C28 O27 C26 177.7(4) . . . . ?
O5 C1 C2 C3 37.9(4) . . . . ?
O5 C1 C6 C7 64.0(5) . . . . ?
O5 C1 C6 O8 -175.5(3) . . . . ?
O5 C1 C10 C9 -28.1(4) . . . . ?
O5 C1 C10 C13 83.7(4) . . . . ?
O5 C4 C9 C10 40.6(4) . . . . ?
O5 C4 C9 C11 -70.6(4) . . . . ?
O8 C6 C7 O18 70.2(5) . . . . ?
O14 C13 N12 C11 178.4(4) . . . . ?
O14 C13 N12 C30 -2.8(7) . . . . ?
O15 C11 N12 C13 177.0(4) . . . . ?
O15 C11 N12 C30 -1.8(7) . . . . ?
O18 C36 C37 C39 171.8(4) . . . . ?
O18 C36 C37 C43 -7.8(6) . . . . ?
O27 C28 N19 C3 9.1(6) . . . . ?
O29 C28 N19 C3 -172.7(4) . . . . ?
O29 C28 O27 C26 -0.5(7) . . . . ?
O38 C36 C37 C39 -9.3(7) . . . . ?
O38 C36 C37 C43 171.1(5) . . . . ?
O38 C36 O18 C7 4.6(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
