# Electronic Supplementary Material (ESI) for Green 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. 
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data_230318lu_lgpz144707_0m
_database_code_depnum_ccdc_archive 'CCDC 2257318'
loop_
_audit_author_name
_audit_author_address
'Mei guangjian'
;JiangSu normal universtiy
China
;
_audit_update_record             
;
2023-04-19 deposited with the CCDC.	2023-06-19 downloaded from the CCDC.
;
_audit_creation_date             2023-03-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H25 N O8'
_chemical_formula_sum            'C26 H25 N O8'
_chemical_formula_weight         479.47
_chemical_absolute_configuration ad
_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 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.6044(5)
_cell_length_b                   9.6671(6)
_cell_length_c                   31.908(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2345.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    193.00
_cell_measurement_theta_max      58.66
_cell_measurement_theta_min      4.16
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    0.538
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.6728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1375 before and 0.0655 after correction.
The Ratio of minimum to maximum transmission is 0.8949.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            39600
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.453
_diffrn_reflns_theta_min         4.157
_diffrn_ambient_temperature      193.00
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON II'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE Metaljet PHOTON II'
_diffrn_measurement_method       'ω and φ shutterless scans'
_diffrn_measurement_specimen_support 'nylon loop'
_diffrn_radiation_monochromator  'Helios Multi-layer Optic'
_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   MetalJet
_diffrn_source_current           2.86
_diffrn_source_power             0.19937059999999998
_diffrn_source_type              'Liquid Metal source'
_diffrn_source_voltage           69.71
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                4529
_reflns_number_total             5280
_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       'APEX4 V2022.10-1 (Bruker, 2022)'
_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 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1642 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.18(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         5280
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0521
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0354P)²+1.1374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1154
_refine_ls_wR_factor_ref         0.1214
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O8-C25 \\sim O8-C25A
 with sigma of 0.02
 C18A-C17 \\sim C18-C17
 with sigma of 0.02
 O1A-C1A \\sim O1-C1
 with sigma of 0.02
 C26A-C25A \\sim C26-C25
 with sigma of 0.02
 O1-C2 \\sim O1A-C2
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C25 \\sim C26A \\sim C26 \\sim C25A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O1A \\sim O1 \\sim C1 \\sim C1A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Others
 Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=Sof(O1A)=1-FVAR(1)
 Sof(O1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=FVAR(1)
 Sof(C26A)=Sof(H26A)=Sof(H26B)=Sof(H26C)=Sof(C25A)=Sof(H25C)=Sof(H25D)=1-FVAR(2)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(C26)=Sof(H26D)=Sof(H26E)=Sof(H26F)=FVAR(2)
 Sof(C20A)=Sof(H20A)=Sof(C21A)=Sof(H21A)=Sof(C22A)=Sof(H22A)=Sof(C23A)=
 Sof(H23A)=Sof(C18A)=Sof(C19A)=Sof(H19A)=1-FVAR(3)
 Sof(C18)=Sof(C23)=Sof(H23)=Sof(C22)=Sof(H22)=Sof(C21)=Sof(H21)=Sof(C20)=
 Sof(H20)=Sof(C19)=Sof(H19)=FVAR(3)
5.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C25A(H25C,H25D)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C16(H16), C4(H4), C3(H3), C7(H7), C6(H6), C20A(H20A), C21A(H21A),
 C22A(H22A), C23A(H23A), C19A(H19A), C23(H23), C22(H22), C21(H21), C20(H20),
 C19(H19)
5.c Fitted hexagon refined as free rotating group:
 C20A(C21A,C22A,C23A,C18A,C19A), C18(C23,C22,C21,C20,C19)
5.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C12(H12A,H12B,H12C), C1(H1A,H1B,H1C), C26A(H26A,H26B,
 H26C), C1A(H1AA,H1AB,H1AC), C26(H26D,H26E,H26F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O3 O 0.5288(3) 0.7987(2) 0.28091(8) 0.0492(6) Uani 1 1 d . . . . .
O6 O 0.4230(4) 0.7237(3) 0.39954(8) 0.0575(7) Uani 1 1 d . . . . .
O5 O 0.1650(3) 0.6792(2) 0.36548(9) 0.0549(7) Uani 1 1 d . . . . .
O7 O 0.3983(4) 0.2842(2) 0.31592(8) 0.0581(7) Uani 1 1 d . . . . .
O2 O 0.1237(3) 0.7096(2) 0.27127(9) 0.0576(7) Uani 1 1 d . . . . .
O8 O 0.2861(4) 0.3677(2) 0.37563(9) 0.0574(7) Uani 1 1 d D . . . .
O4 O -0.0193(3) 0.5248(3) 0.33765(11) 0.0681(9) Uani 1 1 d . . . . .
N1 N 0.2572(4) 0.5027(3) 0.27354(9) 0.0433(7) Uani 1 1 d . . . . .
H1 H 0.291385 0.427431 0.260343 0.052 Uiso 1 1 calc R U . . .
C14 C 0.5352(4) 0.6785(3) 0.29142(9) 0.0346(6) Uani 1 1 d . . . . .
C16 C 0.5734(4) 0.5688(3) 0.36012(9) 0.0337(6) Uani 1 1 d . . . . .
H16 H 0.659132 0.501218 0.353035 0.040 Uiso 1 1 calc R U . . .
C24 C 0.3299(4) 0.3747(3) 0.33554(11) 0.0428(7) Uani 1 1 d . . . . .
C13 C 0.4369(4) 0.6252(3) 0.33059(9) 0.0328(6) Uani 1 1 d . . . . .
O1 O 0.122(3) 0.579(2) 0.0794(4) 0.077(3) Uani 0.488(9) 1 d D U P A 1
C8 C 0.1738(4) 0.6056(3) 0.25247(12) 0.0461(8) Uani 1 1 d . . . . .
C5 C 0.1525(4) 0.5878(3) 0.20671(12) 0.0467(8) Uani 1 1 d . . . . .
C9 C 0.2888(4) 0.5184(3) 0.31778(11) 0.0390(7) Uani 1 1 d . . . . .
C17 C 0.5565(5) 0.6272(3) 0.39749(10) 0.0422(7) Uani 1 1 d D . . . .
C4 C 0.1517(4) 0.4593(3) 0.18701(12) 0.0454(8) Uani 1 1 d . . . . .
H4 H 0.153938 0.377477 0.203497 0.055 Uiso 1 1 calc R U . . .
C15 C 0.6482(5) 0.5765(4) 0.26866(10) 0.0450(7) Uani 1 1 d . . . . .
H15A H 0.637273 0.591381 0.238394 0.067 Uiso 1 1 calc R U . . .
H15B H 0.610240 0.482396 0.275592 0.067 Uiso 1 1 calc R U . . .
H15C H 0.771085 0.589034 0.277097 0.067 Uiso 1 1 calc R U . . .
C11 C 0.3401(4) 0.7318(3) 0.35944(12) 0.0445(8) Uani 1 1 d . . . . .
C3 C 0.1476(5) 0.4491(4) 0.14412(13) 0.0516(9) Uani 1 1 d . . . . .
H3 H 0.147468 0.361322 0.130757 0.062 Uiso 1 1 calc R U . . .
C10 C 0.1260(4) 0.5734(3) 0.33993(13) 0.0500(9) Uani 1 1 d . . . . .
C2 C 0.1437(6) 0.5703(4) 0.12071(13) 0.0611(11) Uani 1 1 d D . . . .
C12 C 0.3226(5) 0.8828(3) 0.34822(15) 0.0621(11) Uani 1 1 d . . . . .
H12A H 0.251189 0.929796 0.369445 0.093 Uiso 1 1 calc R U . . .
H12B H 0.265814 0.891461 0.320778 0.093 Uiso 1 1 calc R U . . .
H12C H 0.439606 0.925228 0.347147 0.093 Uiso 1 1 calc R U . . .
C7 C 0.1342(6) 0.6985(4) 0.13969(15) 0.0714(13) Uani 1 1 d . . . . .
H7 H 0.124726 0.780124 0.123279 0.086 Uiso 1 1 calc R U . . .
C6 C 0.1386(5) 0.7061(4) 0.18265(14) 0.0611(11) Uani 1 1 d . . . . .
H6 H 0.131994 0.793770 0.195987 0.073 Uiso 1 1 calc R U . . .
C25 C 0.318(7) 0.231(2) 0.3938(12) 0.085(5) Uani 0.366(16) 1 d D U P B 1
H25A H 0.211673 0.194741 0.408071 0.102 Uiso 0.366(16) 1 calc R U P B 1
H25B H 0.356246 0.163656 0.372227 0.102 Uiso 0.366(16) 1 calc R U P B 1
C1 C 0.1913(15) 0.4594(11) 0.0612(3) 0.067(3) Uani 0.488(9) 1 d D U P A 1
H1A H 0.201408 0.472626 0.030828 0.101 Uiso 0.488(9) 1 calc R U P A 1
H1B H 0.113166 0.381088 0.066940 0.101 Uiso 0.488(9) 1 calc R U P A 1
H1C H 0.307868 0.440655 0.072994 0.101 Uiso 0.488(9) 1 calc R U P A 1
C20A C 0.6117(16) 0.6187(9) 0.51224(14) 0.090(4) Uani 0.522(14) 1 d G . P C 2
H20A H 0.550501 0.640055 0.537378 0.108 Uiso 0.522(14) 1 calc R U P C 2
C21A C 0.7807(17) 0.5643(9) 0.51404(16) 0.071(4) Uani 0.522(14) 1 d G . P C 2
H21A H 0.835060 0.548481 0.540420 0.085 Uiso 0.522(14) 1 calc R U P C 2
C22A C 0.8702(14) 0.5331(7) 0.4773(2) 0.066(3) Uani 0.522(14) 1 d G . P C 2
H22A H 0.985748 0.495896 0.478496 0.080 Uiso 0.522(14) 1 calc R U P C 2
C23A C 0.7907(11) 0.5562(8) 0.43867(17) 0.046(2) Uani 0.522(14) 1 d G . P C 2
H23A H 0.851877 0.534884 0.413529 0.055 Uiso 0.522(14) 1 calc R U P C 2
C18A C 0.6217(11) 0.6106(9) 0.43686(13) 0.042(2) Uani 0.522(14) 1 d DG . P C 2
C19A C 0.5322(12) 0.6419(9) 0.47364(18) 0.073(3) Uani 0.522(14) 1 d G . P C 2
H19A H 0.416628 0.679043 0.472409 0.088 Uiso 0.522(14) 1 calc R U P C 2
C26A C 0.323(3) 0.2702(10) 0.4451(3) 0.127(5) Uani 0.634(16) 1 d D U P B 2
H26A H 0.206717 0.308922 0.450660 0.190 Uiso 0.634(16) 1 calc R U P B 2
H26B H 0.413826 0.335940 0.454151 0.190 Uiso 0.634(16) 1 calc R U P B 2
H26C H 0.337225 0.183184 0.460502 0.190 Uiso 0.634(16) 1 calc R U P B 2
C1A C 0.156(2) 0.6593(12) 0.0461(3) 0.103(4) Uani 0.512(9) 1 d D U P A 2
H1AA H 0.162662 0.621983 0.017630 0.154 Uiso 0.512(9) 1 calc R U P A 2
H1AB H 0.252712 0.724176 0.050741 0.154 Uiso 0.512(9) 1 calc R U P A 2
H1AC H 0.043344 0.707738 0.049753 0.154 Uiso 0.512(9) 1 calc R U P A 2
C26 C 0.459(3) 0.2600(18) 0.4238(8) 0.110(6) Uani 0.366(16) 1 d D U P B 1
H26D H 0.569679 0.273567 0.408644 0.165 Uiso 0.366(16) 1 calc R U P B 1
H26E H 0.471033 0.182107 0.443213 0.165 Uiso 0.366(16) 1 calc R U P B 1
H26F H 0.430303 0.344073 0.439561 0.165 Uiso 0.366(16) 1 calc R U P B 1
C18 C 0.6888(9) 0.6035(9) 0.43540(14) 0.031(2) Uani 0.478(14) 1 d DG . P C 1
C23 C 0.8611(10) 0.5587(9) 0.43000(17) 0.042(2) Uani 0.478(14) 1 d G . P C 1
H23 H 0.903814 0.538534 0.402706 0.050 Uiso 0.478(14) 1 calc R U P C 1
C22 C 0.9707(11) 0.5435(7) 0.4646(2) 0.052(3) Uani 0.478(14) 1 d G . P C 1
H22 H 1.088421 0.512895 0.460863 0.062 Uiso 0.478(14) 1 calc R U P C 1
C21 C 0.9082(14) 0.5730(8) 0.50449(19) 0.061(3) Uani 0.478(14) 1 d G . P C 1
H21 H 0.983107 0.562629 0.528102 0.073 Uiso 0.478(14) 1 calc R U P C 1
C20 C 0.7359(15) 0.6178(10) 0.50989(14) 0.089(6) Uani 0.478(14) 1 d G . P C 1
H20 H 0.693185 0.638003 0.537186 0.106 Uiso 0.478(14) 1 calc R U P C 1
C19 C 0.6263(11) 0.6330(10) 0.47534(17) 0.073(3) Uani 0.478(14) 1 d G . P C 1
H19 H 0.508575 0.663643 0.479030 0.087 Uiso 0.478(14) 1 calc R U P C 1
C25A C 0.343(4) 0.2434(13) 0.3992(6) 0.084(3) Uani 0.634(16) 1 d D U P B 2
H25C H 0.466923 0.221845 0.392528 0.101 Uiso 0.634(16) 1 calc R U P B 2
H25D H 0.269690 0.163050 0.390974 0.101 Uiso 0.634(16) 1 calc R U P B 2
O1A O 0.167(2) 0.547(2) 0.0761(4) 0.089(4) Uani 0.512(9) 1 d D U P 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
O3 C14 1.211(4) . ?
O6 C17 1.380(4) . ?
O6 C11 1.429(5) . ?
O5 C11 1.438(4) . ?
O5 C10 1.341(4) . ?
O7 C24 1.195(4) . ?
O2 C8 1.231(4) . ?
O8 C24 1.324(4) . ?
O8 C25 1.466(18) . ?
O8 C25A 1.481(11) . ?
O4 C10 1.203(4) . ?
N1 H1 0.8800 . ?
N1 C8 1.357(4) . ?
N1 C9 1.440(4) . ?
C14 C13 1.544(4) . ?
C14 C15 1.496(4) . ?
C16 H16 0.9500 . ?
C16 C13 1.504(4) . ?
C16 C17 1.326(4) . ?
C24 C9 1.533(4) . ?
C13 C9 1.582(4) . ?
C13 C11 1.565(4) . ?
O1 C2 1.331(13) . ?
O1 C1 1.395(17) . ?
C8 C5 1.479(5) . ?
C5 C4 1.392(5) . ?
C5 C6 1.381(5) . ?
C9 C10 1.522(4) . ?
C17 C18A 1.360(5) . ?
C17 C18 1.590(6) . ?
C4 H4 0.9500 . ?
C4 C3 1.372(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C11 C12 1.509(5) . ?
C3 H3 0.9500 . ?
C3 C2 1.389(5) . ?
C2 C7 1.381(6) . ?
C2 O1A 1.452(13) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.373(6) . ?
C6 H6 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.46(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C20A H20A 0.9500 . ?
C20A C21A 1.3900 . ?
C20A C19A 1.3900 . ?
C21A H21A 0.9500 . ?
C21A C22A 1.3900 . ?
C22A H22A 0.9500 . ?
C22A C23A 1.3900 . ?
C23A H23A 0.9500 . ?
C23A C18A 1.3900 . ?
C18A C19A 1.3900 . ?
C19A H19A 0.9500 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C26A C25A 1.49(2) . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A O1A 1.449(18) . ?
C26 H26D 0.9800 . ?
C26 H26E 0.9800 . ?
C26 H26F 0.9800 . ?
C18 C23 1.3900 . ?
C18 C19 1.3900 . ?
C23 H23 0.9500 . ?
C23 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C19 1.3900 . ?
C19 H19 0.9500 . ?
C25A H25C 0.9900 . ?
C25A H25D 0.9900 . ?

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
C17 O6 C11 108.6(2) . . ?
C10 O5 C11 113.1(2) . . ?
C24 O8 C25 113(2) . . ?
C24 O8 C25A 117.3(11) . . ?
C8 N1 H1 120.5 . . ?
C8 N1 C9 119.1(3) . . ?
C9 N1 H1 120.5 . . ?
O3 C14 C13 121.7(3) . . ?
O3 C14 C15 121.4(3) . . ?
C15 C14 C13 116.8(3) . . ?
C13 C16 H16 125.0 . . ?
C17 C16 H16 125.0 . . ?
C17 C16 C13 110.0(3) . . ?
O7 C24 O8 125.4(3) . . ?
O7 C24 C9 124.0(3) . . ?
O8 C24 C9 110.6(3) . . ?
C14 C13 C9 110.7(2) . . ?
C14 C13 C11 119.0(2) . . ?
C16 C13 C14 107.1(2) . . ?
C16 C13 C9 114.6(2) . . ?
C16 C13 C11 101.2(2) . . ?
C11 C13 C9 104.3(2) . . ?
C2 O1 C1 108.4(11) . . ?
O2 C8 N1 120.1(3) . . ?
O2 C8 C5 122.8(3) . . ?
N1 C8 C5 117.1(3) . . ?
C4 C5 C8 123.3(3) . . ?
C6 C5 C8 117.5(3) . . ?
C6 C5 C4 119.2(4) . . ?
N1 C9 C24 107.5(3) . . ?
N1 C9 C13 116.2(3) . . ?
N1 C9 C10 110.9(3) . . ?
C24 C9 C13 110.5(3) . . ?
C10 C9 C24 108.1(3) . . ?
C10 C9 C13 103.4(2) . . ?
O6 C17 C18 121.8(4) . . ?
C16 C17 O6 113.7(3) . . ?
C16 C17 C18A 138.2(5) . . ?
C16 C17 C18 124.1(4) . . ?
C18A C17 O6 107.7(4) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4 119.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O6 C11 O5 105.6(3) . . ?
O6 C11 C13 106.5(3) . . ?
O6 C11 C12 107.7(3) . . ?
O5 C11 C13 106.4(2) . . ?
O5 C11 C12 107.0(3) . . ?
C12 C11 C13 122.6(3) . . ?
C4 C3 H3 120.8 . . ?
C4 C3 C2 118.4(3) . . ?
C2 C3 H3 120.8 . . ?
O5 C10 C9 111.6(3) . . ?
O4 C10 O5 122.5(3) . . ?
O4 C10 C9 125.7(3) . . ?
O1 C2 C3 126.0(9) . . ?
O1 C2 C7 111.8(8) . . ?
C3 C2 O1A 113.2(8) . . ?
C7 C2 C3 121.4(4) . . ?
C7 C2 O1A 125.1(9) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C7 H7 120.5 . . ?
C6 C7 C2 119.0(4) . . ?
C6 C7 H7 120.5 . . ?
C5 C6 H6 119.6 . . ?
C7 C6 C5 120.8(4) . . ?
C7 C6 H6 119.6 . . ?
O8 C25 H25A 111.4 . . ?
O8 C25 H25B 111.4 . . ?
H25A C25 H25B 109.3 . . ?
C26 C25 O8 101.8(18) . . ?
C26 C25 H25A 111.4 . . ?
C26 C25 H25B 111.4 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C21A C20A H20A 120.0 . . ?
C21A C20A C19A 120.0 . . ?
C19A C20A H20A 120.0 . . ?
C20A C21A H21A 120.0 . . ?
C20A C21A C22A 120.0 . . ?
C22A C21A H21A 120.0 . . ?
C21A C22A H22A 120.0 . . ?
C23A C22A C21A 120.0 . . ?
C23A C22A H22A 120.0 . . ?
C22A C23A H23A 120.0 . . ?
C22A C23A C18A 120.0 . . ?
C18A C23A H23A 120.0 . . ?
C17 C18A C23A 114.8(4) . . ?
C17 C18A C19A 125.2(4) . . ?
C19A C18A C23A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C18A C19A C20A 120.0 . . ?
C18A C19A H19A 120.0 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O1A C1A H1AA 109.5 . . ?
O1A C1A H1AB 109.5 . . ?
O1A C1A H1AC 109.5 . . ?
C25 C26 H26D 109.5 . . ?
C25 C26 H26E 109.5 . . ?
C25 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
C23 C18 C17 123.2(4) . . ?
C23 C18 C19 120.0 . . ?
C19 C18 C17 116.8(4) . . ?
C18 C23 H23 120.0 . . ?
C18 C23 C22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C21 H21 120.0 . . ?
C22 C21 C20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C19 C20 H20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
O8 C25A C26A 109.1(14) . . ?
O8 C25A H25C 109.9 . . ?
O8 C25A H25D 109.9 . . ?
C26A C25A H25C 109.9 . . ?
C26A C25A H25D 109.9 . . ?
H25C C25A H25D 108.3 . . ?
C1A O1A C2 121.6(13) . . ?

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
O3 C14 C13 C16 -119.0(3) . . . . ?
O3 C14 C13 C9 115.4(3) . . . . ?
O3 C14 C13 C11 -5.3(4) . . . . ?
O6 C17 C18A C23A -158.8(4) . . . . ?
O6 C17 C18A C19A 22.0(6) . . . . ?
O6 C17 C18 C23 -150.8(4) . . . . ?
O6 C17 C18 C19 27.6(6) . . . . ?
O7 C24 C9 N1 29.8(4) . . . . ?
O7 C24 C9 C13 -98.0(4) . . . . ?
O7 C24 C9 C10 149.6(3) . . . . ?
O2 C8 C5 C4 -157.7(3) . . . . ?
O2 C8 C5 C6 24.5(5) . . . . ?
O8 C24 C9 N1 -152.8(3) . . . . ?
O8 C24 C9 C13 79.4(3) . . . . ?
O8 C24 C9 C10 -33.1(4) . . . . ?
N1 C8 C5 C4 24.3(5) . . . . ?
N1 C8 C5 C6 -153.6(3) . . . . ?
N1 C9 C10 O5 -132.1(3) . . . . ?
N1 C9 C10 O4 52.5(5) . . . . ?
C14 C13 C9 N1 -7.2(4) . . . . ?
C14 C13 C9 C24 115.6(3) . . . . ?
C14 C13 C9 C10 -128.9(3) . . . . ?
C14 C13 C11 O6 -117.9(3) . . . . ?
C14 C13 C11 O5 129.8(3) . . . . ?
C14 C13 C11 C12 6.5(5) . . . . ?
C16 C13 C9 N1 -128.4(3) . . . . ?
C16 C13 C9 C24 -5.6(4) . . . . ?
C16 C13 C9 C10 109.9(3) . . . . ?
C16 C13 C11 O6 -1.0(3) . . . . ?
C16 C13 C11 O5 -113.3(3) . . . . ?
C16 C13 C11 C12 123.4(4) . . . . ?
C16 C17 C18A C23A 29.5(8) . . . . ?
C16 C17 C18A C19A -149.6(6) . . . . ?
C16 C17 C18 C23 22.0(7) . . . . ?
C16 C17 C18 C19 -159.6(4) . . . . ?
C24 O8 C25 C26 113(3) . . . . ?
C24 O8 C25A C26A 165.4(15) . . . . ?
C24 C9 C10 O5 110.3(3) . . . . ?
C24 C9 C10 O4 -65.1(5) . . . . ?
C13 C16 C17 O6 -0.8(4) . . . . ?
C13 C16 C17 C18A 170.5(6) . . . . ?
C13 C16 C17 C18 -174.1(4) . . . . ?
C13 C9 C10 O5 -6.9(4) . . . . ?
C13 C9 C10 O4 177.7(4) . . . . ?
O1 C2 C7 C6 174.5(10) . . . . ?
C8 N1 C9 C24 162.8(3) . . . . ?
C8 N1 C9 C13 -72.8(4) . . . . ?
C8 N1 C9 C10 44.8(4) . . . . ?
C8 C5 C4 C3 -174.0(3) . . . . ?
C8 C5 C6 C7 174.2(4) . . . . ?
C5 C4 C3 C2 -0.2(6) . . . . ?
C9 N1 C8 O2 -1.2(5) . . . . ?
C9 N1 C8 C5 176.9(3) . . . . ?
C9 C13 C11 O6 118.3(3) . . . . ?
C9 C13 C11 O5 6.0(4) . . . . ?
C9 C13 C11 C12 -117.3(4) . . . . ?
C17 O6 C11 O5 113.4(3) . . . . ?
C17 O6 C11 C13 0.6(3) . . . . ?
C17 O6 C11 C12 -132.5(3) . . . . ?
C17 C16 C13 C14 126.3(3) . . . . ?
C17 C16 C13 C9 -110.5(3) . . . . ?
C17 C16 C13 C11 1.1(3) . . . . ?
C17 C18A C19A C20A 179.1(8) . . . . ?
C17 C18 C23 C22 178.4(7) . . . . ?
C17 C18 C19 C20 -178.5(7) . . . . ?
C4 C5 C6 C7 -3.7(6) . . . . ?
C4 C3 C2 O1 -173.0(11) . . . . ?
C4 C3 C2 C7 -3.6(6) . . . . ?
C4 C3 C2 O1A 170.9(9) . . . . ?
C15 C14 C13 C16 57.1(3) . . . . ?
C15 C14 C13 C9 -68.5(3) . . . . ?
C15 C14 C13 C11 170.8(3) . . . . ?
C11 O6 C17 C16 0.1(4) . . . . ?
C11 O6 C17 C18A -173.8(4) . . . . ?
C11 O6 C17 C18 173.6(4) . . . . ?
C11 O5 C10 O4 -172.8(4) . . . . ?
C11 O5 C10 C9 11.7(4) . . . . ?
C11 C13 C9 N1 121.8(3) . . . . ?
C11 C13 C9 C24 -115.3(3) . . . . ?
C11 C13 C9 C10 0.2(3) . . . . ?
C3 C2 C7 C6 3.7(7) . . . . ?
C3 C2 O1A C1A 175.8(13) . . . . ?
C10 O5 C11 O6 -124.0(3) . . . . ?
C10 O5 C11 C13 -11.1(4) . . . . ?
C10 O5 C11 C12 121.5(3) . . . . ?
C2 C7 C6 C5 0.1(7) . . . . ?
C7 C2 O1A C1A -10(2) . . . . ?
C6 C5 C4 C3 3.8(5) . . . . ?
C25 O8 C24 O7 -4(2) . . . . ?
C25 O8 C24 C9 178.2(19) . . . . ?
C1 O1 C2 C3 -30(2) . . . . ?
C1 O1 C2 C7 160.0(12) . . . . ?
C20A C21A C22A C23A 0.0 . . . . ?
C21A C20A C19A C18A 0.0 . . . . ?
C21A C22A C23A C18A 0.0 . . . . ?
C22A C23A C18A C17 -179.2(7) . . . . ?
C22A C23A C18A C19A 0.0 . . . . ?
C23A C18A C19A C20A 0.0 . . . . ?
C19A C20A C21A C22A 0.0 . . . . ?
C18 C23 C22 C21 0.0 . . . . ?
C23 C18 C19 C20 0.0 . . . . ?
C23 C22 C21 C20 0.0 . . . . ?
C22 C21 C20 C19 0.0 . . . . ?
C21 C20 C19 C18 0.0 . . . . ?
C19 C18 C23 C22 0.0 . . . . ?
C25A O8 C24 O7 6.7(13) . . . . ?
C25A O8 C24 C9 -170.7(12) . . . . ?
O1A C2 C7 C6 -170.1(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_site                            XU
