# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_Shat70
_database_code_depnum_ccdc_archive 'CCDC 2068504'
loop_
_audit_author_name
_audit_author_address
'Elizaveta Melnikova'
;INEOS
Russia
;
_audit_update_record             
;
2021-03-13 deposited with the CCDC.	2021-10-26 downloaded from the CCDC.
;
_audit_creation_date             2021-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H32 N4 O5, 0.25(H2 O)'
_chemical_formula_sum            'C30 H32.50 N4 O5.25'
_chemical_formula_weight         533.10
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.7391(8)
_cell_length_b                   25.2387(19)
_cell_length_c                   11.2459(9)
_cell_angle_alpha                90
_cell_angle_beta                 93.420(2)
_cell_angle_gamma                90
_cell_volume                     2759.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2488
_cell_measurement_temperature    120
_cell_measurement_theta_max      22.64
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.089
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0693 before and 0.0612 after correction.
The Ratio of minimum to maximum transmission is 0.8862.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.283
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1130
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0967
_diffrn_reflns_av_unetI/netI     0.0940
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31316
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.495
_diffrn_reflns_theta_min         1.985
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4584
_reflns_number_total             8343
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         8343
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.1344
_refine_ls_R_factor_gt           0.0647
_refine_ls_restrained_S_all      1.013
_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)+(0.0536P)²+0.7361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1319
_refine_ls_wR_factor_ref         0.1593
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All O(H) groups, All O(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O4) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(C10) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C11) \\sim Ueq,
Uanis(C14) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
Uanis(O4') = Uanis(O4)
Uanis(C8') = Uanis(C8)
Uanis(C16') = Uanis(C16)
Uanis(C9') = Uanis(C9)
Uanis(O3') = Uanis(O3)
Uanis(C15) = Uanis(C15')
Uanis(C10') = Uanis(C10)
Uanis(C14) = Uanis(C14')
Uanis(C11') = Uanis(C11)
Uanis(C13) = Uanis(C13')
Uanis(C12) = Uanis(C12')
3. Others
 Sof(C12')=Sof(H12')=Sof(C13')=Sof(H13')=Sof(C10')=Sof(C15')=Sof(C14')=
 Sof(H14')=Sof(C11')=Sof(H11')=Sof(C16')=Sof(C8')=Sof(O4')=Sof(O3')=Sof(C9')=
 Sof(H9')=1-FVAR(1)
 Sof(O4)=Sof(C15)=Sof(C9)=Sof(H9)=Sof(C8)=Sof(C10)=Sof(C16)=Sof(C11)=Sof(H11)=
 Sof(C14)=Sof(H14)=Sof(C12)=Sof(H12)=Sof(C13)=Sof(H13)=Sof(O3)=FVAR(1)
 Fixed Sof: O1W(0.25) H1WA(0.25) H1WB(0.25)
4.a Riding coordinates:
 O5(H5), O1W(H1WA,H1WB)
4.b Aromatic/amide H refined with riding coordinates:
 C22(H22), C18(H18), C9(H9), C11(H11), C14(H14), C12(H12), C13(H13),
 C12'(H12'), C13'(H13'), C14'(H14'), C11'(H11'), C9'(H9')
4.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C25(H25A,H25B,H25C), C7(H7A,H7B,
 H7C), C28(H28A,H28B,H28C), C26(H26A,H26B,H26C), C6(H6A,H6B,H6C), C24(H24A,H24B,
 H24C)
;
_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
O5 O 0.25732(15) 0.20715(5) 0.28475(13) 0.0259(3) Uani 1 1 d . . . . .
H5 H 0.2162 0.1886 0.2313 0.031 Uiso 1 1 d R . . . .
O2 O 0.12666(17) 0.37518(5) 0.63879(14) 0.0331(4) Uani 1 1 d . . . . .
O1 O 0.06446(17) 0.54827(6) 0.74714(14) 0.0311(4) Uani 1 1 d . . . . .
N3 N 0.15903(18) 0.53408(6) 0.56988(16) 0.0239(4) Uani 1 1 d . . . . .
N1 N 0.23423(18) 0.42046(6) 0.40529(15) 0.0226(4) Uani 1 1 d . . . . .
N2 N 0.25014(19) 0.50879(6) 0.38102(16) 0.0260(4) Uani 1 1 d . . . . .
O4 O 0.5529(3) 0.44874(11) 0.29451(19) 0.0413(7) Uani 0.899(2) 1 d . U P A 1
N4 N 0.09506(19) 0.46230(6) 0.69033(15) 0.0242(4) Uani 1 1 d . . . . .
C21 C 0.3589(2) 0.28165(7) 0.37895(17) 0.0197(4) Uani 1 1 d . . . . .
C20 C 0.2474(2) 0.26021(7) 0.30910(17) 0.0201(4) Uani 1 1 d . . . . .
C17 C 0.2378(2) 0.36482(7) 0.37447(17) 0.0204(4) Uani 1 1 d . . . . .
C22 C 0.3503(2) 0.33498(7) 0.41135(18) 0.0213(4) Uani 1 1 d . . . . .
H22 H 0.4230 0.3507 0.4593 0.026 Uiso 1 1 calc R . . . .
C2 C 0.1992(2) 0.49742(7) 0.48795(18) 0.0213(4) Uani 1 1 d . . . . .
C19 C 0.1326(2) 0.29081(7) 0.26818(18) 0.0209(4) Uani 1 1 d . . . . .
C18 C 0.1310(2) 0.34386(7) 0.30371(18) 0.0226(4) Uani 1 1 d . . . . .
H18 H 0.0554 0.3657 0.2787 0.027 Uiso 1 1 calc R . . . .
C3 C 0.1044(2) 0.51712(8) 0.6730(2) 0.0241(5) Uani 1 1 d . . . . .
C4 C 0.1372(2) 0.42221(8) 0.61239(18) 0.0234(4) Uani 1 1 d . . . . .
C5 C 0.1872(2) 0.44400(7) 0.50739(18) 0.0216(4) Uani 1 1 d . . . . .
C27 C 0.4857(2) 0.24852(7) 0.42119(19) 0.0224(4) Uani 1 1 d . . . . .
C1 C 0.2699(2) 0.46070(7) 0.33374(19) 0.0246(5) Uani 1 1 d . . . . .
C29 C 0.4424(2) 0.20635(8) 0.51142(19) 0.0272(5) Uani 1 1 d . . . . .
H29A H 0.4048 0.2240 0.5800 0.041 Uiso 1 1 calc GR . . . .
H29B H 0.5228 0.1852 0.5383 0.041 Uiso 1 1 calc GR . . . .
H29C H 0.3723 0.1831 0.4731 0.041 Uiso 1 1 calc GR . . . .
C23 C 0.0131(2) 0.26868(8) 0.1863(2) 0.0263(5) Uani 1 1 d . . . . .
C30 C 0.5530(2) 0.22249(8) 0.3160(2) 0.0286(5) Uani 1 1 d . . . . .
H30A H 0.4879 0.1978 0.2759 0.043 Uiso 1 1 calc GR . . . .
H30B H 0.6355 0.2032 0.3453 0.043 Uiso 1 1 calc GR . . . .
H30C H 0.5785 0.2499 0.2596 0.043 Uiso 1 1 calc GR . . . .
C15 C 0.5145(4) 0.43573(10) 0.0857(3) 0.0247(7) Uani 0.899(2) 1 d . U P A 1
C25 C 0.0666(2) 0.24999(8) 0.06735(19) 0.0286(5) Uani 1 1 d . . . . .
H25A H 0.1009 0.2805 0.0241 0.043 Uiso 1 1 calc GR . . . .
H25B H -0.0084 0.2331 0.0193 0.043 Uiso 1 1 calc GR . . . .
H25C H 0.1414 0.2245 0.0829 0.043 Uiso 1 1 calc GR . . . .
C9 C 0.2371(3) 0.44599(12) 0.1179(3) 0.0287(7) Uani 0.899(2) 1 d . U P A 1
H9 H 0.1413 0.4489 0.1283 0.034 Uiso 0.899(2) 1 calc R . P A 1
C8 C 0.3230(3) 0.45066(10) 0.2154(2) 0.0231(6) Uani 0.899(2) 1 d . U P A 1
C10 C 0.4150(3) 0.43295(9) -0.0085(3) 0.0252(6) Uani 0.899(2) 1 d . U P A 1
C7 C 0.0294(3) 0.44498(9) 0.7981(2) 0.0320(5) Uani 1 1 d . . . . .
H7A H 0.0593 0.4679 0.8650 0.048 Uiso 1 1 calc GR . . . .
H7B H 0.0560 0.4083 0.8166 0.048 Uiso 1 1 calc GR . . . .
H7C H -0.0708 0.4472 0.7846 0.048 Uiso 1 1 calc GR . . . .
C28 C 0.5969(2) 0.28364(8) 0.4846(2) 0.0309(5) Uani 1 1 d . . . . .
H28A H 0.6235 0.3117 0.4304 0.046 Uiso 1 1 calc GR . . . .
H28B H 0.6775 0.2620 0.5081 0.046 Uiso 1 1 calc GR . . . .
H28C H 0.5603 0.2995 0.5556 0.046 Uiso 1 1 calc GR . . . .
C16 C 0.4718(3) 0.44549(9) 0.2072(3) 0.0270(6) Uani 0.899(2) 1 d . U P A 1
C26 C -0.0626(2) 0.22349(9) 0.2479(2) 0.0339(5) Uani 1 1 d . . . . .
H26A H 0.0037 0.1961 0.2743 0.051 Uiso 1 1 calc GR . . . .
H26B H -0.1322 0.2081 0.1916 0.051 Uiso 1 1 calc GR . . . .
H26C H -0.1073 0.2376 0.3170 0.051 Uiso 1 1 calc GR . . . .
C6 C 0.1801(2) 0.59093(8) 0.5518(2) 0.0308(5) Uani 1 1 d . . . . .
H6A H 0.2311 0.5964 0.4802 0.046 Uiso 1 1 calc GR . . . .
H6B H 0.2326 0.6057 0.6210 0.046 Uiso 1 1 calc GR . . . .
H6C H 0.0907 0.6087 0.5419 0.046 Uiso 1 1 calc GR . . . .
C11 C 0.4513(4) 0.42503(10) -0.1259(3) 0.0337(7) Uani 0.899(2) 1 d . U P A 1
H11 H 0.3829 0.4235 -0.1897 0.040 Uiso 0.899(2) 1 calc R . P A 1
C24 C -0.0949(3) 0.31177(10) 0.1548(2) 0.0429(7) Uani 1 1 d . . . . .
H24A H -0.1338 0.3246 0.2278 0.064 Uiso 1 1 calc GR . . . .
H24B H -0.1684 0.2968 0.1017 0.064 Uiso 1 1 calc GR . . . .
H24C H -0.0513 0.3413 0.1148 0.064 Uiso 1 1 calc GR . . . .
C14 C 0.6521(4) 0.42904(10) 0.0622(3) 0.0328(6) Uani 0.899(2) 1 d . U P A 1
H14 H 0.7213 0.4302 0.1255 0.039 Uiso 0.899(2) 1 calc R . P A 1
C12 C 0.5893(5) 0.41944(12) -0.1468(3) 0.0362(10) Uani 0.899(2) 1 d . U P A 1
H12 H 0.6165 0.4147 -0.2258 0.043 Uiso 0.899(2) 1 calc R . P A 1
C13 C 0.6876(4) 0.42080(12) -0.0527(4) 0.0383(8) Uani 0.899(2) 1 d . U P A 1
H13 H 0.7816 0.4159 -0.0679 0.046 Uiso 0.899(2) 1 calc R . P A 1
O1W O 0.5067(7) 0.5632(3) 0.4469(6) 0.0372(16) Uani 0.25 1 d . . P . .
H1WA H 0.4842 0.5580 0.5204 0.045 Uiso 0.25 1 d R . P . .
H1WB H 0.4434 0.5444 0.4039 0.045 Uiso 0.25 1 d R . P . .
C12' C 0.643(5) 0.4203(15) -0.119(5) 0.0362(10) Uani 0.101(2) 1 d . . P A 2
H12' H 0.7115 0.4117 -0.1720 0.043 Uiso 0.101(2) 1 calc R . P A 2
C13' C 0.500(5) 0.4213(13) -0.159(4) 0.0383(8) Uani 0.101(2) 1 d . . P A 2
H13' H 0.4764 0.4171 -0.2421 0.046 Uiso 0.101(2) 1 calc R . P A 2
C10' C 0.570(5) 0.4393(11) 0.071(3) 0.0252(6) Uani 0.101(2) 1 d . . P A 2
C15' C 0.450(4) 0.4369(10) 0.037(3) 0.0247(7) Uani 0.101(2) 1 d . . P A 2
C14' C 0.398(3) 0.4280(10) -0.086(4) 0.0328(6) Uani 0.101(2) 1 d . . P A 2
H14' H 0.3028 0.4271 -0.1103 0.039 Uiso 0.101(2) 1 calc R . P A 2
C11' C 0.677(4) 0.4318(11) -0.004(4) 0.0337(7) Uani 0.101(2) 1 d . . P A 2
H11' H 0.7701 0.4347 0.0251 0.040 Uiso 0.101(2) 1 calc R . P A 2
C16' C 0.319(3) 0.4454(8) 0.125(2) 0.0270(6) Uani 0.101(2) 1 d . . P A 2
C8' C 0.373(3) 0.4551(10) 0.243(3) 0.0231(6) Uani 0.101(2) 1 d . . P A 2
O3 O 0.27616(19) 0.43754(7) 0.00708(15) 0.0320(4) Uani 0.899(2) 1 d . . P A 1
O4' O 0.193(3) 0.4451(12) 0.096(2) 0.0413(7) Uani 0.101(2) 1 d . . P A 2
O3' O 0.6131(17) 0.4486(6) 0.1911(14) 0.0320(4) Uani 0.101(2) 1 d . . P A 2
C9' C 0.517(4) 0.4554(14) 0.262(4) 0.0287(7) Uani 0.101(2) 1 d . . P A 2
H9' H 0.5480 0.4618 0.3427 0.034 Uiso 0.101(2) 1 calc R . 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
O5 C20 1.371(2) . ?
O2 C4 1.229(2) . ?
O1 C3 1.226(2) . ?
N3 C2 1.379(2) . ?
N3 C3 1.373(3) . ?
N3 C6 1.466(3) . ?
N1 C17 1.447(2) . ?
N1 C5 1.394(3) . ?
N1 C1 1.354(3) . ?
N2 C2 1.359(3) . ?
N2 C1 1.344(2) . ?
O4 C16 1.226(3) . ?
N4 C3 1.401(3) . ?
N4 C4 1.415(3) . ?
N4 C7 1.470(3) . ?
C21 C20 1.410(3) . ?
C21 C22 1.398(3) . ?
C21 C27 1.543(3) . ?
C20 C19 1.413(3) . ?
C17 C22 1.373(3) . ?
C17 C18 1.377(3) . ?
C2 C5 1.372(3) . ?
C19 C18 1.398(3) . ?
C19 C23 1.544(3) . ?
C4 C5 1.415(3) . ?
C27 C29 1.546(3) . ?
C27 C30 1.533(3) . ?
C27 C28 1.541(3) . ?
C1 C8 1.478(3) . ?
C1 C8' 1.48(3) . ?
C23 C25 1.539(3) . ?
C23 C26 1.544(3) . ?
C23 C24 1.540(3) . ?
C15 C10 1.394(4) . ?
C15 C16 1.473(4) . ?
C15 C14 1.392(4) . ?
C9 C8 1.344(4) . ?
C9 O3 1.342(4) . ?
C8 C16 1.463(4) . ?
C10 C11 1.401(4) . ?
C10 O3 1.379(3) . ?
C11 C12 1.385(5) . ?
C14 C13 1.373(4) . ?
C12 C13 1.385(5) . ?
C12' C13' 1.44(6) . ?
C12' C11' 1.35(5) . ?
C13' C14' 1.34(4) . ?
C10' C15' 1.22(5) . ?
C10' C11' 1.39(5) . ?
C10' O3' 1.41(4) . ?
C15' C14' 1.45(4) . ?
C15' C16' 1.68(4) . ?
C16' C8' 1.42(3) . ?
C16' O4' 1.25(3) . ?
C8' C9' 1.40(5) . ?
O3' C9' 1.28(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
C2 N3 C6 121.10(18) . . ?
C3 N3 C2 119.68(16) . . ?
C3 N3 C6 119.15(17) . . ?
C5 N1 C17 128.63(16) . . ?
C1 N1 C17 125.09(17) . . ?
C1 N1 C5 106.17(15) . . ?
C1 N2 C2 103.19(16) . . ?
C3 N4 C4 126.61(18) . . ?
C3 N4 C7 116.32(17) . . ?
C4 N4 C7 117.02(17) . . ?
C20 C21 C27 122.65(16) . . ?
C22 C21 C20 117.29(18) . . ?
C22 C21 C27 120.05(18) . . ?
O5 C20 C21 115.12(17) . . ?
O5 C20 C19 122.19(18) . . ?
C21 C20 C19 122.68(17) . . ?
C22 C17 N1 119.32(18) . . ?
C22 C17 C18 121.70(17) . . ?
C18 C17 N1 118.89(17) . . ?
C17 C22 C21 120.53(19) . . ?
N2 C2 N3 125.67(17) . . ?
N2 C2 C5 112.81(17) . . ?
C5 C2 N3 121.50(19) . . ?
C20 C19 C23 123.35(17) . . ?
C18 C19 C20 116.90(18) . . ?
C18 C19 C23 119.74(18) . . ?
C17 C18 C19 120.84(18) . . ?
O1 C3 N3 121.96(19) . . ?
O1 C3 N4 120.8(2) . . ?
N3 C3 N4 117.19(17) . . ?
O2 C4 N4 120.63(19) . . ?
O2 C4 C5 127.91(19) . . ?
C5 C4 N4 111.46(17) . . ?
N1 C5 C4 131.91(17) . . ?
C2 C5 N1 104.60(17) . . ?
C2 C5 C4 123.49(18) . . ?
C21 C27 C29 109.31(17) . . ?
C30 C27 C21 111.45(17) . . ?
C30 C27 C29 110.91(16) . . ?
C30 C27 C28 106.42(18) . . ?
C28 C27 C21 110.98(16) . . ?
C28 C27 C29 107.68(17) . . ?
N1 C1 C8 121.50(18) . . ?
N1 C1 C8' 123.2(10) . . ?
N2 C1 N1 113.22(18) . . ?
N2 C1 C8 125.28(19) . . ?
N2 C1 C8' 118.5(10) . . ?
C19 C23 C26 111.26(18) . . ?
C25 C23 C19 110.31(18) . . ?
C25 C23 C26 111.04(17) . . ?
C25 C23 C24 106.16(19) . . ?
C24 C23 C19 111.23(17) . . ?
C24 C23 C26 106.7(2) . . ?
C10 C15 C16 119.4(3) . . ?
C14 C15 C10 118.9(3) . . ?
C14 C15 C16 121.7(3) . . ?
O3 C9 C8 125.1(3) . . ?
C9 C8 C1 121.0(3) . . ?
C9 C8 C16 120.7(3) . . ?
C16 C8 C1 118.2(2) . . ?
C15 C10 C11 121.4(3) . . ?
O3 C10 C15 122.8(3) . . ?
O3 C10 C11 115.9(4) . . ?
O4 C16 C15 123.4(3) . . ?
O4 C16 C8 122.5(3) . . ?
C8 C16 C15 114.2(3) . . ?
C12 C11 C10 118.4(3) . . ?
C13 C14 C15 119.7(3) . . ?
C11 C12 C13 120.1(3) . . ?
C14 C13 C12 121.5(3) . . ?
C11' C12' C13' 119(4) . . ?
C14' C13' C12' 123(4) . . ?
C15' C10' C11' 123(3) . . ?
C15' C10' O3' 123(4) . . ?
C11' C10' O3' 114(4) . . ?
C10' C15' C14' 126(3) . . ?
C10' C15' C16' 124(4) . . ?
C14' C15' C16' 110(3) . . ?
C13' C14' C15' 112(4) . . ?
C12' C11' C10' 118(4) . . ?
C8' C16' C15' 109(3) . . ?
O4' C16' C15' 128(3) . . ?
O4' C16' C8' 124(3) . . ?
C16' C8' C1 115(2) . . ?
C9' C8' C1 127(3) . . ?
C9' C8' C16' 117(3) . . ?
C9 O3 C10 117.8(2) . . ?
C9' O3' C10' 116(3) . . ?
O3' C9' C8' 132(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
