# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2026

####################################################################### 
# 
# 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_z6
_database_code_depnum_ccdc_archive 'CCDC 2533236'
loop_
_audit_author_name
_audit_author_address
'Li Li'
;Henan Polytechnic University
China
;
_audit_update_record             
;
2026-04-02 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/4
_shelx_SHELXL_version_number     2016/4
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H5 O8, C24 H18 N2 O2, H2 O'
_chemical_formula_sum            'C34 H25 N2 O11'
_chemical_formula_weight         637.56

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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                   9.9821(6)
_cell_length_b                   9.5637(6)
_cell_length_c                   30.9166(19)
_cell_angle_alpha                90
_cell_angle_beta                 92.524(3)
_cell_angle_gamma                90
_cell_volume                     2948.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    9256
_cell_measurement_theta_max      24.44
_cell_measurement_theta_min      2.38
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_F_000             1324
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.109
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1518 before and 0.1188 after correction.
The Ratio of minimum to maximum transmission is 0.8842.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45221
_diffrn_reflns_av_unetI/netI     0.0546
_diffrn_reflns_av_R_equivalents  0.0986
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.229
_diffrn_reflns_theta_max         25.078
_diffrn_reflns_theta_full        25.078
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5247
_reflns_number_gt                4141
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1052P)²+4.3290P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5247
_refine_ls_number_parameters     483
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0929
_refine_ls_wR_factor_ref         0.2443
_refine_ls_wR_factor_gt          0.2344
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O7 O 0.9655(3) 0.7361(2) 0.65555(8) 0.0429(6) Uani 1 1 d . . . A 2
O8 O 0.9210(3) 0.2929(3) 0.76722(8) 0.0542(7) Uani 1 1 d . . . . .
H8 H 0.962846 0.272872 0.789791 0.081 Uiso 1 1 calc R U . . .
O11 O 0.9597(3) -0.0078(3) 0.63715(9) 0.0549(8) Uani 1 1 d D . . . .
O9B O 1.079(5) 0.172(5) 0.7321(13) 0.065(8) Uani 0.43(7) 1 d . . P B 2
O4B O 0.680(2) 0.429(2) 0.5531(6) 0.040(5) Uani 0.43(7) 1 d . U P B 2
O6B O 0.777(3) 0.709(2) 0.6136(12) 0.055(4) Uani 0.43(7) 1 d . U P A 2
O5 O 0.8757(3) 0.5433(4) 0.54821(11) 0.0731(10) Uani 1 1 d . . . . .
H5 H 0.841157 0.570480 0.525165 0.110 Uiso 1 1 calc R U . . .
O10B O 0.831(4) 0.008(3) 0.6921(13) 0.070(7) Uani 0.43(7) 1 d . . P B 2
C27 C 0.8804(3) 0.5079(3) 0.64539(11) 0.0341(7) Uani 1 1 d . . . . .
C34 C 0.8672(4) 0.6637(4) 0.64042(12) 0.0392(8) Uani 1 1 d . . . A 2
C28 C 0.9241(3) 0.4525(3) 0.68538(11) 0.0367(8) Uani 1 1 d . . . . .
H28 H 0.948306 0.512643 0.708034 0.044 Uiso 1 1 calc R U . . .
N1 N 0.5342(4) 1.0886(4) 0.30757(12) 0.0593(9) Uani 1 1 d . . . . .
C30 C 0.8983(3) 0.2191(3) 0.65799(11) 0.0360(8) Uani 1 1 d . . . . .
C29 C 0.9320(3) 0.3097(3) 0.69177(11) 0.0351(8) Uani 1 1 d . . . . .
C26 C 0.8441(3) 0.4163(3) 0.61149(11) 0.0351(7) Uani 1 1 d . . . . .
C33 C 0.9901(4) 0.2547(4) 0.73414(12) 0.0410(8) Uani 1 1 d . . . . .
C31 C 0.8540(4) 0.2733(3) 0.61830(11) 0.0380(8) Uani 1 1 d . . . . .
H31 H 0.830393 0.212408 0.595764 0.046 Uiso 1 1 calc R U . . .
N2 N 0.7748(4) 0.6567(4) 0.47714(12) 0.0664(11) Uani 1 1 d . . . . .
C25 C 0.7927(4) 0.4658(4) 0.56755(12) 0.0400(8) Uani 1 1 d . . . . .
C32 C 0.9001(4) 0.0644(4) 0.66583(12) 0.0420(9) Uani 1 1 d . . . . .
C17 C 0.6236(4) 0.9079(4) 0.37229(12) 0.0465(9) Uani 1 1 d . . . . .
C18 C 0.4998(4) 0.9720(5) 0.37302(14) 0.0581(11) Uani 1 1 d . . . . .
H18 H 0.444352 0.953870 0.395748 0.070 Uiso 1 1 calc R U . . .
C19 C 0.4575(5) 1.0620(5) 0.34067(15) 0.0637(12) Uani 1 1 d . . . . .
H19 H 0.374160 1.104989 0.341926 0.076 Uiso 1 1 calc R U . . .
C20 C 0.6744(4) 0.8183(4) 0.40830(12) 0.0481(9) Uani 1 1 d . . . . .
C24 C 0.5914(4) 0.7368(5) 0.43240(13) 0.0539(10) Uani 1 1 d . . . . .
H24 H 0.499466 0.735415 0.425976 0.065 Uiso 1 1 calc R U . . .
C11 C 0.4540(5) 1.1163(6) 0.23084(15) 0.0677(13) Uani 1 1 d . . . . .
C23 C 0.6455(5) 0.6576(5) 0.46608(14) 0.0607(12) Uani 1 1 d . . . . .
H23 H 0.588358 0.602133 0.481727 0.073 Uiso 1 1 calc R U . . .
C12 C 0.3289(5) 1.0541(7) 0.22376(18) 0.0824(17) Uani 1 1 d . . . . .
H12 H 0.266013 1.059038 0.245017 0.099 Uiso 1 1 calc R U . . .
C22 C 0.8548(5) 0.7346(7) 0.45423(17) 0.0808(16) Uani 1 1 d . . . . .
H22 H 0.946016 0.734312 0.461784 0.097 Uiso 1 1 calc R U . . .
C21 C 0.8109(5) 0.8159(6) 0.41995(16) 0.0730(14) Uani 1 1 d . . . . .
H21 H 0.871195 0.868752 0.404712 0.088 Uiso 1 1 calc R U . . .
C8 C 0.3881(4) 0.9730(6) 0.15318(15) 0.0673(14) Uani 1 1 d . . . . .
C16 C 0.6990(5) 0.9339(6) 0.33677(15) 0.0710(14) Uani 1 1 d . . . . .
H16 H 0.781352 0.889706 0.334378 0.085 Uiso 1 1 calc R U . . .
C9 C 0.5113(5) 1.0406(6) 0.16019(16) 0.0740(15) Uani 1 1 d . . . . .
H9 H 0.572867 1.038836 0.138485 0.089 Uiso 1 1 calc R U . . .
C15 C 0.6537(5) 1.0242(6) 0.30505(16) 0.0766(15) Uani 1 1 d . . . . .
H15 H 0.705953 1.041349 0.281457 0.092 Uiso 1 1 calc R U . . .
C10 C 0.5440(5) 1.1092(6) 0.19800(17) 0.0773(15) Uani 1 1 d . . . . .
H10 H 0.627564 1.151600 0.201734 0.093 Uiso 1 1 calc R U . . .
C13 C 0.2978(5) 0.9857(7) 0.18581(18) 0.0810(17) Uani 1 1 d . . . . .
H13 H 0.213050 0.946251 0.181724 0.097 Uiso 1 1 calc R U . . .
C4 C 0.4544(5) 0.8311(6) 0.09030(19) 0.0753(15) Uani 1 1 d . . . . .
H4 H 0.543815 0.845958 0.098825 0.090 Uiso 1 1 calc R U . . .
C5 C 0.3549(4) 0.8931(6) 0.11356(15) 0.0708(15) Uani 1 1 d . . . . .
O3 O 0.3530(6) 0.5723(6) -0.0129(3) 0.151(3) Uani 1 1 d . U . . .
C3 C 0.4240(5) 0.7480(6) 0.0548(2) 0.0810(15) Uani 1 1 d . . . . .
H3 H 0.493054 0.706929 0.040089 0.097 Uiso 1 1 calc R U . . .
C14 C 0.4892(6) 1.1895(6) 0.27264(17) 0.0818(16) Uani 1 1 d . . . . .
H14A H 0.411597 1.240727 0.281881 0.098 Uiso 1 1 calc R U . . .
H14B H 0.560260 1.256453 0.268126 0.098 Uiso 1 1 calc R U . . .
O2 O 0.1467(5) 0.6155(10) -0.00899(18) 0.193(4) Uani 1 1 d . . . C 1
C6 C 0.2232(5) 0.8784(9) 0.0983(2) 0.107(2) Uani 1 1 d . . . . .
H6 H 0.154731 0.923118 0.112345 0.129 Uiso 1 1 calc R U . . .
C2 C 0.2934(5) 0.7246(7) 0.04082(18) 0.0835(18) Uani 1 1 d . . . . .
C7 C 0.1935(6) 0.7974(10) 0.0623(2) 0.112(3) Uani 1 1 d . . . . .
H7 H 0.104879 0.790674 0.051946 0.135 Uiso 1 1 calc R U . . .
C1 C 0.2608(7) 0.6335(9) 0.0036(2) 0.097(2) Uani 1 1 d . U . . .
O1 O 0.869(2) 0.572(2) 0.0400(7) 0.166(6) Uani 0.4 1 d DG U P D 1
H1BA H 0.934913 0.621279 0.049351 0.248 Uiso 0.4 1 d G U P D 1
H1BB H 0.802654 0.624640 0.033519 0.248 Uiso 0.4 1 d G U P D 1
H11 H 0.954(7) -0.095(2) 0.641(2) 0.12(2) Uiso 1 1 d D . . . .
O10A O 0.865(4) 0.021(2) 0.7000(10) 0.078(7) Uani 0.57(7) 1 d . . P B 1
O4A O 0.691(2) 0.432(2) 0.5530(6) 0.091(8) Uani 0.57(7) 1 d . . P B 1
O6A O 0.7613(16) 0.7113(16) 0.6289(11) 0.054(4) Uani 0.57(7) 1 d . U P B 1
O9A O 1.098(3) 0.197(4) 0.7400(10) 0.053(4) Uani 0.57(7) 1 d . . P B 1
O4 O 0.7591(9) 0.5858(9) 0.0648(3) 0.119(3) Uani 0.6 1 d G . P . .
H4A H 0.743828 0.652888 0.081911 0.179 Uiso 0.6 1 d DG U P . .
H1A H 0.834430 0.553254 0.073908 0.179 Uiso 0.6 1 d G U P . .


_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
O7b C34 1.273(4) . ?
O8 C33 1.310(4) . ?
O8 H8 0.8200 . ?
O11 C32 1.290(5) . ?
O11 H11 0.84(2) . ?
O9Bb C33 1.19(5) . ?
O4Bb C25 1.25(2) . ?
O6Bb C34 1.27(2) . ?
O5 C25 1.280(5) . ?
O5 H5 0.8200 . ?
O10Bb C32 1.21(3) . ?
C27 C28 1.397(5) . ?
C27 C26 1.401(5) . ?
C27 C34 1.504(5) . ?
C28 C29 1.381(5) . ?
C28 H28 0.9300 . ?
N1 C19 1.329(6) . ?
N1 C15 1.347(6) . ?
N1 C14 1.503(6) . ?
C30 C31 1.386(5) . ?
C30 C29 1.387(5) . ?
C30 C32 1.499(5) . ?
C29 C33 1.504(5) . ?
C26 C31 1.387(5) . ?
C26 C25 1.507(5) . ?
C33 O9A 1.21(3) . ?
C31 H31 0.9300 . ?
N2 C23 1.320(6) . ?
N2 C22 1.321(6) . ?
C25 O4A 1.14(2) . ?
C32 O10A 1.20(2) . ?
C17 C18 1.380(6) . ?
C17 C16 1.381(6) . ?
C17 C20 1.477(6) . ?
C18 C19 1.372(6) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C24 1.380(6) . ?
C20 C21 1.394(6) . ?
C24 C23 1.379(6) . ?
C24 H24 0.9300 . ?
C11 C10 1.387(7) . ?
C11 C12 1.391(8) . ?
C11 C14 1.498(8) . ?
C23 H23 0.9300 . ?
C12 C13 1.367(8) . ?
C12 H12 0.9300 . ?
C22 C21 1.371(7) . ?
C22 H22 0.9300 . ?
C21 H21 0.9300 . ?
C8 C13 1.387(7) . ?
C8 C9 1.398(7) . ?
C8 C5 1.469(8) . ?
C16 C15 1.369(7) . ?
C16 H16 0.9300 . ?
C9 C10 1.368(8) . ?
C9 H9 0.9300 . ?
C15 H15 0.9300 . ?
C10 H10 0.9300 . ?
C13 H13 0.9300 . ?
C4 C3 1.378(8) . ?
C4 C5 1.385(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(7) . ?
O3 C1 1.221(9) . ?
C3 C2 1.373(7) . ?
C3 H3 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
O2a C1 1.199(7) . ?
C6 C7 1.376(10) . ?
C6 H6 0.9300 . ?
C2 C7 1.407(10) . ?
C2 C1 1.468(10) . ?
C7 H7 0.9300 . ?
O1a H1BA 0.8500 . ?
O1a H1BB 0.8500 . ?
O1a H1A 1.1328 . ?
O4 H1BB 1.1393 . ?
O4 H4A 0.8500 . ?
O4 H1A 0.8500 . ?

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
C33 O8 H8 109.5 . . ?
C32 O11 H11 113(5) . . ?
C25 O5 H5 109.5 . . ?
C28 C27 C26 119.0(3) . . ?
C28 C27 C34 119.3(3) . . ?
C26 C27 C34 121.6(3) . . ?
O6Bb C34b O7 124.5(10) . . ?
O6Bb C34b C27 117.4(11) . . ?
O7b C34b C27 116.1(3) . . ?
C29 C28 C27 121.0(3) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C19 N1 C15 119.9(4) . . ?
C19 N1 C14 120.8(4) . . ?
C15 N1 C14 119.3(4) . . ?
C31 C30 C29 119.4(3) . . ?
C31 C30 C32 120.9(3) . . ?
C29 C30 C32 119.6(3) . . ?
C28 C29 C30 120.0(3) . . ?
C28 C29 C33 119.2(3) . . ?
C30 C29 C33 120.6(3) . . ?
C31 C26 C27 119.3(3) . . ?
C31 C26 C25 117.7(3) . . ?
C27 C26 C25 123.0(3) . . ?
O9Bb C33 O8 130.1(19) . . ?
O9Aa C33 O8 120.2(14) . . ?
O9Bb C33 C29 116(2) . . ?
O9Aa C33 C29 126.4(13) . . ?
O8 C33 C29 112.7(3) . . ?
C30 C31 C26 121.4(3) . . ?
C30 C31 H31 119.3 . . ?
C26 C31 H31 119.3 . . ?
C23 N2 C22 117.7(4) . . ?
O4Aa C25 O5 124.5(11) . . ?
O4Bb C25 O5 126.3(9) . . ?
O4Aa C25 C26 121.8(11) . . ?
O4Bb C25 C26 120.1(9) . . ?
O5 C25 C26 113.7(3) . . ?
O10Aa C32 O11 125.6(11) . . ?
O10Bb C32 O11 121.1(16) . . ?
O10Aa C32 C30 118.7(12) . . ?
O10Bb C32 C30 122.7(15) . . ?
O11 C32 C30 114.8(3) . . ?
C18 C17 C16 116.9(4) . . ?
C18 C17 C20 121.5(3) . . ?
C16 C17 C20 121.5(4) . . ?
C19 C18 C17 120.9(4) . . ?
C19 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
N1 C19 C18 120.8(4) . . ?
N1 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C24 C20 C21 117.1(4) . . ?
C24 C20 C17 122.7(4) . . ?
C21 C20 C17 120.2(4) . . ?
C23 C24 C20 119.5(4) . . ?
C23 C24 H24 120.2 . . ?
C20 C24 H24 120.2 . . ?
C10 C11 C12 118.0(5) . . ?
C10 C11 C14 121.3(5) . . ?
C12 C11 C14 120.7(5) . . ?
N2 C23 C24 123.0(4) . . ?
N2 C23 H23 118.5 . . ?
C24 C23 H23 118.5 . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
N2 C22 C21 123.6(4) . . ?
N2 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
C22 C21 C20 119.0(4) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C13 C8 C9 116.2(5) . . ?
C13 C8 C5 121.5(4) . . ?
C9 C8 C5 122.3(4) . . ?
C15 C16 C17 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C10 C9 C8 122.0(5) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
N1 C15 C16 120.8(4) . . ?
N1 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C9 C10 C11 120.7(5) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C13 C8 122.4(5) . . ?
C12 C13 H13 118.8 . . ?
C8 C13 H13 118.8 . . ?
C3 C4 C5 121.5(5) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C6 C5 C4 118.1(6) . . ?
C6 C5 C8 120.9(5) . . ?
C4 C5 C8 121.0(4) . . ?
C2 C3 C4 121.2(6) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C11 C14 N1 111.8(4) . . ?
C11 C14 H14A 109.3 . . ?
N1 C14 H14A 109.3 . . ?
C11 C14 H14B 109.3 . . ?
N1 C14 H14B 109.3 . . ?
H14A C14 H14B 107.9 . . ?
C7 C6 C5 120.0(6) . . ?
C7 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C3 C2 C7 116.9(6) . . ?
C3 C2 C1 121.2(6) . . ?
C7 C2 C1 121.8(5) . . ?
C6 C7 C2 121.9(5) . . ?
C6 C7 H7 119.1 . . ?
C2 C7 H7 119.1 . . ?
O2a C1 O3 121.2(8) . . ?
O2a C1 C2 121.0(8) . . ?
O3 C1 C2 117.8(6) . . ?
H1BAa O1a H1BB 109.5 . . ?
H1BAa O1a H1A 92.0 . . ?
H1BBa O1a H1A 92.5 . . ?
H1BBa O4 H4A 111.6 . . ?
H1BBa O4 H1A 92.1 . . ?
H4A O4 H1A 104.5 . . ?

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
C28 C27 C34b O6Bb -149(2) . . . . ?
C26 C27 C34b O6Bb 28(2) . . . . ?
C28 C27 C34b O7b 46.5(5) . . . . ?
C26 C27 C34b O7b -136.4(3) . . . . ?
C26 C27 C28 C29 0.1(5) . . . . ?
C34b C27 C28 C29 177.2(3) . . . . ?
C27 C28 C29 C30 1.0(5) . . . . ?
C27 C28 C29 C33 175.1(3) . . . . ?
C31 C30 C29 C28 -1.4(5) . . . . ?
C32 C30 C29 C28 -176.8(3) . . . . ?
C31 C30 C29 C33 -175.4(3) . . . . ?
C32 C30 C29 C33 9.3(5) . . . . ?
C28 C27 C26 C31 -0.8(5) . . . . ?
C34b C27 C26 C31 -177.8(3) . . . . ?
C28 C27 C26 C25 178.5(3) . . . . ?
C34b C27 C26 C25 1.5(5) . . . . ?
C28 C29 C33 O9Bb -127(3) . . . . ?
C30 C29 C33 O9Bb 47(3) . . . . ?
C28 C29 C33 O9Aa -109(2) . . . . ?
C30 C29 C33 O9Aa 65(2) . . . . ?
C28 C29 C33 O8 61.7(4) . . . . ?
C30 C29 C33 O8 -124.3(4) . . . . ?
C29 C30 C31 C26 0.7(5) . . . . ?
C32 C30 C31 C26 176.0(3) . . . . ?
C27 C26 C31 C30 0.4(5) . . . . ?
C25 C26 C31 C30 -179.0(3) . . . . ?
C31 C26 C25 O4Aa 56.8(13) . . . . ?
C27 C26 C25 O4Aa -122.5(13) . . . . ?
C31 C26 C25 O4Bb 58.4(9) . . . . ?
C27 C26 C25 O4Bb -120.9(9) . . . . ?
C31 C26 C25 O5 -120.6(4) . . . . ?
C27 C26 C25 O5 60.1(5) . . . . ?
C31 C30 C32 O10Aa -139(2) . . . . ?
C29 C30 C32 O10Aa 37(3) . . . . ?
C31 C30 C32 O10Bb -115(3) . . . . ?
C29 C30 C32 O10Bb 60(3) . . . . ?
C31 C30 C32 O11 51.5(5) . . . . ?
C29 C30 C32 O11 -133.3(4) . . . . ?
C16 C17 C18 C19 -2.8(7) . . . . ?
C20 C17 C18 C19 175.8(4) . . . . ?
C15 N1 C19 C18 1.5(7) . . . . ?
C14 N1 C19 C18 -178.7(5) . . . . ?
C17 C18 C19 N1 0.7(7) . . . . ?
C18 C17 C20 C24 33.1(6) . . . . ?
C16 C17 C20 C24 -148.3(5) . . . . ?
C18 C17 C20 C21 -145.2(5) . . . . ?
C16 C17 C20 C21 33.4(7) . . . . ?
C21 C20 C24 C23 -0.4(7) . . . . ?
C17 C20 C24 C23 -178.8(4) . . . . ?
C22 N2 C23 C24 -0.8(7) . . . . ?
C20 C24 C23 N2 1.0(7) . . . . ?
C10 C11 C12 C13 1.4(8) . . . . ?
C14 C11 C12 C13 -179.1(5) . . . . ?
C23 N2 C22 C21 0.2(9) . . . . ?
N2 C22 C21 C20 0.3(10) . . . . ?
C24 C20 C21 C22 -0.2(8) . . . . ?
C17 C20 C21 C22 178.3(5) . . . . ?
C18 C17 C16 C15 2.8(8) . . . . ?
C20 C17 C16 C15 -175.9(5) . . . . ?
C13 C8 C9 C10 3.3(8) . . . . ?
C5 C8 C9 C10 -176.9(5) . . . . ?
C19 N1 C15 C16 -1.6(8) . . . . ?
C14 N1 C15 C16 178.6(5) . . . . ?
C17 C16 C15 N1 -0.6(9) . . . . ?
C8 C9 C10 C11 -1.2(8) . . . . ?
C12 C11 C10 C9 -1.3(8) . . . . ?
C14 C11 C10 C9 179.2(5) . . . . ?
C11 C12 C13 C8 1.0(9) . . . . ?
C9 C8 C13 C12 -3.3(8) . . . . ?
C5 C8 C13 C12 176.9(5) . . . . ?
C3 C4 C5 C6 -4.9(8) . . . . ?
C3 C4 C5 C8 175.4(5) . . . . ?
C13 C8 C5 C6 27.6(8) . . . . ?
C9 C8 C5 C6 -152.2(6) . . . . ?
C13 C8 C5 C4 -152.7(5) . . . . ?
C9 C8 C5 C4 27.5(7) . . . . ?
C5 C4 C3 C2 0.8(8) . . . . ?
C10 C11 C14 N1 -98.6(6) . . . . ?
C12 C11 C14 N1 81.8(6) . . . . ?
C19 N1 C14 C11 -109.3(5) . . . . ?
C15 N1 C14 C11 70.5(6) . . . . ?
C4 C5 C6 C7 3.5(10) . . . . ?
C8 C5 C6 C7 -176.8(6) . . . . ?
C4 C3 C2 C7 4.5(9) . . . . ?
C4 C3 C2 C1 -178.6(5) . . . . ?
C5 C6 C7 C2 1.9(11) . . . . ?
C3 C2 C7 C6 -5.9(10) . . . . ?
C1 C2 C7 C6 177.2(7) . . . . ?
C3 C2 C1 O2a -178.5(7) . . . . ?
C7 C2 C1 O2a -1.8(11) . . . . ?
C3 C2 C1 O3 4.3(10) . . . . ?
C7 C2 C1 O3 -179.0(7) . . . . ?

_refine_diff_density_max         0.471
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.090

