# Supplementary Information (SI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2418342'
loop_
_audit_author_name
_audit_author_address
'Devaraj Manoj'
;Karpagam Academy of Higher Education
India
;
_audit_update_record             
;
2025-01-20 deposited with the CCDC.	2025-01-24 downloaded from the CCDC.
;

_audit_creation_date             2025-01-07T10:27:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         '2(C10 H4 O8), 2(C11 H11 N5), 3(H2 O)'
_chemical_formula_sum            'C42 H36 N10 O19'
_chemical_formula_weight         984.81

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   3.79460(10)
_cell_length_b                   23.1642(4)
_cell_length_c                   22.7365(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.7210(10)
_cell_angle_gamma                90
_cell_volume                     1991.73(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    12572
_cell_measurement_theta_min      1.966
_cell_measurement_theta_max      73.871

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_F_000             1020

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.135
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro 1.171.42.96a (Rigaku Oxford Diffraction, 2023)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.76275
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.822
_shelx_estimated_absorpt_T_max   0.945

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_ambient_temperature      100(2)
_diffrn_ambient_environment      N~2~
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_detector_area_resol_mean 10
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_ub_11      0.0828295
_diffrn_orient_matrix_ub_12      0.0187758
_diffrn_orient_matrix_ub_13      -0.0623906
_diffrn_orient_matrix_ub_21      -0.2153252
_diffrn_orient_matrix_ub_22      0.0556917
_diffrn_orient_matrix_ub_23      0.0063918
_diffrn_orient_matrix_ub_31      0.335821
_diffrn_orient_matrix_ub_32      0.0311036
_diffrn_orient_matrix_ub_33      0.0262458
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0264
_diffrn_reflns_number            22566
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.728
_diffrn_reflns_theta_max         74.585
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 1
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 1
_diffrn_reflns_point_group_measured_fraction_max 0.966
_reflns_Friedel_coverage         0
_reflns_number_total             3953
_reflns_number_gt                3473
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.96a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     dual
_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2019/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0539P)²+0.8586P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3953
_refine_ls_number_parameters     440
_refine_ls_number_restraints     342
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_ref         0.1072
_refine_ls_wR_factor_gt          0.1036
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.26
_refine_diff_density_rms         0.045

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'

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 0.1419(4) 0.69288(6) 0.58403(6) 0.0226(3) Uani 1 1 d . . . . .
C2 C 0.0531(4) 0.70217(7) 0.64123(7) 0.0255(3) Uani 1 1 d . . . . .
H2 H 0.109702 0.674917 0.671785 0.031 Uiso 1 1 calc R U . . .
C3 C -0.1227(4) 0.75331(7) 0.65164(7) 0.0283(3) Uani 1 1 d . . . . .
H3 H -0.187153 0.761706 0.690224 0.034 Uiso 1 1 calc R U . . .
C4 C -0.2050(4) 0.79223(7) 0.60619(7) 0.0282(3) Uani 1 1 d . . . . .
H4 H -0.321918 0.827653 0.612666 0.034 Uiso 1 1 calc R U . . .
C5 C -0.1081(4) 0.77681(6) 0.55081(7) 0.0255(3) Uani 1 1 d . . . . .
C6 C 0.4488(4) 0.59733(6) 0.60526(7) 0.0251(3) Uani 1 1 d D . . . .
H6 H 0.417316 0.593316 0.646079 0.03 Uiso 1 1 calc R U . . .
C7 C 0.6168(4) 0.56024(7) 0.57144(7) 0.0253(3) Uani 1 1 d D . . . .
H7 H 0.724869 0.524905 0.584175 0.03 Uiso 1 1 calc R U . . .
C8 C 0.4325(4) 0.63199(6) 0.51402(6) 0.0226(3) Uani 1 1 d D . . . .
H8 H 0.387308 0.656194 0.48051 0.027 Uiso 1 1 calc R U . . .
N2 N 0.3303(3) 0.64265(5) 0.56861(5) 0.0217(3) Uani 1 1 d D . . . .
N3 N 0.6043(3) 0.58270(5) 0.51491(6) 0.0247(3) Uani 1 1 d D . . . .
H3A H 0.696178 0.566639 0.484592 0.03 Uiso 1 1 calc R U . . .
C9 C -0.3362(8) 0.86728(12) 0.49621(16) 0.0299(6) Uani 0.790(7) 1 d D U P A 1
H9 H -0.385596 0.89051 0.52897 0.036 Uiso 0.790(7) 1 calc R U P A 1
C10 C -0.3866(7) 0.88171(13) 0.43838(18) 0.0320(6) Uani 0.790(7) 1 d D U P A 1
H10 H -0.477758 0.917342 0.42306 0.038 Uiso 0.790(7) 1 calc R U P A 1
C11 C -0.1677(9) 0.79428(14) 0.44193(14) 0.0315(6) Uani 0.790(7) 1 d D U P A 1
H11 H -0.078199 0.757978 0.430655 0.038 Uiso 0.790(7) 1 calc R U P A 1
N4 N -0.1990(16) 0.81217(19) 0.49803(15) 0.0263(6) Uani 0.790(7) 1 d D U P A 1
N5 N -0.2825(7) 0.83572(11) 0.40582(11) 0.0323(5) Uani 0.790(7) 1 d D U P A 1
H5A H -0.291271 0.834258 0.367054 0.039 Uiso 0.790(7) 1 calc R U P A 1
C39 C -0.252(4) 0.7993(5) 0.4512(6) 0.0313(12) Uani 0.210(7) 1 d D U P A 2
H39 H -0.219946 0.762536 0.433977 0.038 Uiso 0.210(7) 1 calc R U P A 2
C30 C -0.366(3) 0.8494(6) 0.4213(5) 0.0334(12) Uani 0.210(7) 1 d D U P A 2
H30 H -0.419402 0.854337 0.380034 0.04 Uiso 0.210(7) 1 calc R U P A 2
C31 C -0.286(3) 0.8697(5) 0.5168(5) 0.0306(13) Uani 0.210(7) 1 d D U P A 2
H31 H -0.279694 0.890566 0.552823 0.037 Uiso 0.210(7) 1 calc R U P A 2
N34 N -0.196(7) 0.8126(8) 0.5100(6) 0.0280(13) Uani 0.210(7) 1 d D U P A 2
N35 N -0.381(2) 0.8895(4) 0.4645(5) 0.0336(12) Uani 0.210(7) 1 d D U P A 2
H35 H -0.448603 0.925359 0.457709 0.04 Uiso 0.210(7) 1 calc R U P A 2
C12 C 0.9687(4) 0.51398(6) 0.24083(6) 0.0235(3) Uani 1 1 d . . . . .
C13 C 0.9198(4) 0.52994(7) 0.29891(6) 0.0240(3) Uani 1 1 d . . . . .
H13 H 0.834725 0.501483 0.324297 0.029 Uiso 1 1 calc R U . . .
C14 C 0.9881(4) 0.58497(6) 0.32191(6) 0.0236(3) Uani 1 1 d . . . . .
C15 C 1.1242(4) 0.62696(6) 0.28508(7) 0.0238(3) Uani 1 1 d . . . . .
C16 C 1.1809(4) 0.61072(7) 0.22771(7) 0.0245(3) Uani 1 1 d . . . . .
H16 H 1.278201 0.638677 0.203121 0.029 Uiso 1 1 calc R U . . .
C17 C 1.1048(4) 0.55626(7) 0.20379(7) 0.0242(3) Uani 1 1 d . . . . .
C18 C 0.8561(4) 0.45192(7) 0.22559(7) 0.0288(3) Uani 1 1 d . . . . .
O1 O 0.8742(4) 0.43346(6) 0.17291(5) 0.0462(4) Uani 1 1 d . . . . .
O2 O 0.7415(4) 0.42159(5) 0.26403(5) 0.0373(3) Uani 1 1 d . . . . .
C19 C 0.890(4) 0.5923(4) 0.3831(5) 0.0291(13) Uani 0.763(8) 1 d . U P B 1
O3 O 0.8364(13) 0.64309(13) 0.40343(14) 0.0488(8) Uani 0.763(8) 1 d . U P B 1
O4 O 0.8837(19) 0.5522(3) 0.4193(3) 0.0314(11) Uani 0.763(8) 1 d . U P B 1
C29 C 0.881(12) 0.5995(15) 0.3883(15) 0.026(2) Uani 0.237(8) 1 d . U P B 2
O23 O 0.896(7) 0.5461(10) 0.4106(11) 0.029(3) Uani 0.237(8) 1 d . U P B 2
O24 O 0.671(3) 0.6398(4) 0.3924(4) 0.0342(17) Uani 0.237(8) 1 d . U P B 2
H24 H 0.593283 0.650555 0.358528 0.051 Uiso 0.237(8) 1 calc R U P B 2
C20 C 1.226(2) 0.6886(3) 0.29751(19) 0.0260(9) Uani 0.763(8) 1 d . U P B 5
O5 O 1.1095(8) 0.71423(8) 0.34398(11) 0.0324(6) Uani 0.763(8) 1 d . U P B 5
H5 H 1.010502 0.68976 0.364355 0.049 Uiso 0.763(8) 1 calc R U P B 5
O6 O 1.4010(13) 0.7160(3) 0.2638(3) 0.0292(8) Uani 0.763(8) 1 d . U P B 5
C40 C 1.224(7) 0.6893(11) 0.3117(7) 0.0243(19) Uani 0.237(8) 1 d . U P B 6
O45 O 1.261(3) 0.6998(4) 0.3641(4) 0.0379(19) Uani 0.237(8) 1 d . U P B 6
O46 O 1.327(4) 0.7200(10) 0.2713(9) 0.031(2) Uani 0.237(8) 1 d . U P B 6
C21 C 1.1830(4) 0.55139(7) 0.13898(7) 0.0296(3) Uani 1 1 d . . . . .
O7 O 1.1048(4) 0.50452(6) 0.11060(6) 0.0511(4) Uani 1 1 d . . . . .
H7A H 1.020846 0.480521 0.133366 0.077 Uiso 1 1 calc R U . . .
O8 O 1.3128(4) 0.59247(5) 0.11535(5) 0.0403(3) Uani 1 1 d . . . . .
N1 N 0.0630(3) 0.72869(5) 0.53898(5) 0.0234(3) Uani 1 1 d . . . . .
O29 O 1.099(16) 0.5105(12) 0.0038(15) 0.069(5) Uani 0.063(6) 1 d . U P C 4
H29O H 0.905069 0.49829 0.007409 0.103 Uiso 0.437(6) 1 d R U P C 4
H29P H 1.206151 0.505492 0.035175 0.103 Uiso 0.437(6) 1 d R U P C 4
O9 O 1.3309(18) 0.50812(17) -0.00599(18) 0.0722(19) Uani 0.437(6) 1 d . U P C 3
H9O H 1.200256 0.525425 0.013557 0.108 Uiso 0.063(6) 1 d R U P C 3
H9P H 1.207186 0.485847 -0.024994 0.108 Uiso 0.063(6) 1 d R U P C 3
O10 O -0.3646(4) 0.82578(5) 0.28745(5) 0.0407(3) Uani 1 1 d . . . . .
H10O H -0.485477 0.797449 0.284693 0.061 Uiso 1 1 d R U . . .
H10P H -0.487593 0.851156 0.273454 0.061 Uiso 1 1 d R U . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 N1 1.3328(19) . ?
C1 C2 1.387(2) . ?
C1 N2 1.4245(19) . ?
C2 C3 1.389(2) . ?
C2 H2 0.95 . ?
C3 C4 1.387(2) . ?
C3 H3 0.95 . ?
C4 C5 1.387(2) . ?
C4 H4 0.95 . ?
C5 N34 1.267(15) . ?
C5 N1 1.329(2) . ?
C5 N4 1.470(4) . ?
C6 C7 1.348(2) . ?
C6 N2 1.3916(19) . ?
C6 H6 0.95 . ?
C7 N3 1.3838(19) . ?
C7 H7 0.95 . ?
C8 N3 1.3143(19) . ?
C8 N2 1.3532(18) . ?
C8 H8 0.95 . ?
N3 H3A 0.88 . ?
C9 C10 1.355(3) . ?
C9 N4 1.378(4) . ?
C9 H9 0.95 . ?
C10 N5 1.374(3) . ?
C10 H10 0.95 . ?
C11 N5 1.314(3) . ?
C11 N4 1.355(4) . ?
C11 H11 0.95 . ?
N5 H5A 0.88 . ?
C39 N34 1.371(13) . ?
C39 C30 1.396(12) . ?
C39 H39 0.95 . ?
C30 N35 1.356(11) . ?
C30 H30 0.95 . ?
C31 N35 1.297(10) . ?
C31 N34 1.378(15) . ?
C31 H31 0.95 . ?
N35 H35 0.88 . ?
C12 C13 1.398(2) . ?
C12 C17 1.417(2) . ?
C12 C18 1.531(2) . ?
C13 C14 1.394(2) . ?
C13 H13 0.95 . ?
C14 C15 1.409(2) . ?
C14 C19 1.480(11) . ?
C14 C29 1.63(3) . ?
C15 C16 1.391(2) . ?
C15 C20 1.501(8) . ?
C15 C40 1.60(2) . ?
C16 C17 1.394(2) . ?
C16 H16 0.95 . ?
C17 C21 1.531(2) . ?
C18 O2 1.2286(19) . ?
C18 O1 1.2788(19) . ?
C19 O4 1.240(14) . ?
C19 O3 1.287(10) . ?
C29 O24 1.24(4) . ?
C29 O23 1.34(5) . ?
O24 H24 0.84 . ?
C20 O6 1.229(9) . ?
C20 O5 1.320(6) . ?
O5 H5 0.84 . ?
C40 O45 1.211(17) . ?
C40 O46 1.25(3) . ?
C21 O8 1.217(2) . ?
C21 O7 1.285(2) . ?
O7 H7A 0.84 . ?
O29 O29 0.90(10) 3_765 ?
O29 H29O 0.8 . ?
O29 H29P 0.8 . ?
O9 O9 1.344(13) 3_865 ?
O9 H9O 0.8001 . ?
O9 H9P 0.8 . ?
O10 H10O 0.8 . ?
O10 H10P 0.8001 . ?

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
N1 C1 C2 124.58(14) . . ?
N1 C1 N2 113.87(13) . . ?
C2 C1 N2 121.54(14) . . ?
C1 C2 C3 116.69(15) . . ?
C1 C2 H2 121.7 . . ?
C3 C2 H2 121.7 . . ?
C4 C3 C2 120.60(14) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 116.65(14) . . ?
C5 C4 H4 121.7 . . ?
C3 C4 H4 121.7 . . ?
N34 C5 N1 120.3(8) . . ?
N34 C5 C4 115.0(8) . . ?
N1 C5 C4 124.76(14) . . ?
N1 C5 N4 112.8(2) . . ?
C4 C5 N4 122.4(2) . . ?
C7 C6 N2 106.49(13) . . ?
C7 C6 H6 126.8 . . ?
N2 C6 H6 126.8 . . ?
C6 C7 N3 107.98(13) . . ?
C6 C7 H7 126 . . ?
N3 C7 H7 126 . . ?
N3 C8 N2 108.88(13) . . ?
N3 C8 H8 125.6 . . ?
N2 C8 H8 125.6 . . ?
C8 N2 C6 107.99(12) . . ?
C8 N2 C1 124.21(12) . . ?
C6 N2 C1 127.78(12) . . ?
C8 N3 C7 108.66(13) . . ?
C8 N3 H3A 125.7 . . ?
C7 N3 H3A 125.7 . . ?
C10 C9 N4 106.3(2) . . ?
C10 C9 H9 126.9 . . ?
N4 C9 H9 126.9 . . ?
C9 C10 N5 107.9(2) . . ?
C9 C10 H10 126 . . ?
N5 C10 H10 126 . . ?
N5 C11 N4 108.3(3) . . ?
N5 C11 H11 125.8 . . ?
N4 C11 H11 125.8 . . ?
C11 N4 C9 108.5(3) . . ?
C11 N4 C5 124.4(3) . . ?
C9 N4 C5 127.1(3) . . ?
C11 N5 C10 109.0(2) . . ?
C11 N5 H5A 125.5 . . ?
C10 N5 H5A 125.5 . . ?
N34 C39 C30 107.9(11) . . ?
N34 C39 H39 126.1 . . ?
C30 C39 H39 126.1 . . ?
N35 C30 C39 104.2(8) . . ?
N35 C30 H30 127.9 . . ?
C39 C30 H30 127.9 . . ?
N35 C31 N34 106.8(9) . . ?
N35 C31 H31 126.6 . . ?
N34 C31 H31 126.6 . . ?
C5 N34 C39 125.3(14) . . ?
C5 N34 C31 126.8(12) . . ?
C39 N34 C31 107.7(11) . . ?
C31 N35 C30 113.4(8) . . ?
C31 N35 H35 123.3 . . ?
C30 N35 H35 123.3 . . ?
C13 C12 C17 117.51(14) . . ?
C13 C12 C18 113.93(13) . . ?
C17 C12 C18 128.55(13) . . ?
C14 C13 C12 124.13(14) . . ?
C14 C13 H13 117.9 . . ?
C12 C13 H13 117.9 . . ?
C13 C14 C15 118.30(14) . . ?
C13 C14 C19 113.8(4) . . ?
C15 C14 C19 127.8(4) . . ?
C13 C14 C29 118.9(13) . . ?
C15 C14 C29 122.7(12) . . ?
C16 C15 C14 117.59(14) . . ?
C16 C15 C20 112.1(2) . . ?
C14 C15 C20 130.3(2) . . ?
C16 C15 C40 123.3(7) . . ?
C14 C15 C40 119.0(7) . . ?
C15 C16 C17 124.57(14) . . ?
C15 C16 H16 117.7 . . ?
C17 C16 H16 117.7 . . ?
C16 C17 C12 117.86(14) . . ?
C16 C17 C21 113.07(13) . . ?
C12 C17 C21 129.07(14) . . ?
O2 C18 O1 121.64(15) . . ?
O2 C18 C12 118.98(14) . . ?
O1 C18 C12 119.36(14) . . ?
O4 C19 O3 115.7(10) . . ?
O4 C19 C14 123.9(9) . . ?
O3 C19 C14 120.1(8) . . ?
O24 C29 O23 133(4) . . ?
O24 C29 C14 116(3) . . ?
O23 C29 C14 99(3) . . ?
C29 O24 H24 109.5 . . ?
O6 C20 O5 120.1(6) . . ?
O6 C20 C15 121.2(5) . . ?
O5 C20 C15 118.7(5) . . ?
C20 O5 H5 109.5 . . ?
O45 C40 O46 126(2) . . ?
O45 C40 C15 123.9(18) . . ?
O46 C40 C15 108.2(14) . . ?
O8 C21 O7 121.60(15) . . ?
O8 C21 C17 119.01(14) . . ?
O7 C21 C17 119.37(14) . . ?
C21 O7 H7A 109.5 . . ?
C5 N1 C1 116.69(13) . . ?
O29 O29 H29O 21 3_765 . ?
O29 O29 H29P 116.5 3_765 . ?
H29O O29 H29P 105.1 . . ?
O9 O9 H9O 130.8 3_865 . ?
O9 O9 H9P 115.9 3_865 . ?
H9O O9 H9P 105.1 . . ?
H10O O10 H10P 105.1 . . ?

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
N1 C1 C2 C3 -1.6(2) . . . . ?
N2 C1 C2 C3 178.40(13) . . . . ?
C1 C2 C3 C4 0.5(2) . . . . ?
C2 C3 C4 C5 1.0(2) . . . . ?
C3 C4 C5 N34 178.1(13) . . . . ?
C3 C4 C5 N1 -1.7(2) . . . . ?
C3 C4 C5 N4 176.0(3) . . . . ?
N2 C6 C7 N3 0.47(17) . . . . ?
N3 C8 N2 C6 0.40(16) . . . . ?
N3 C8 N2 C1 179.06(12) . . . . ?
C7 C6 N2 C8 -0.54(16) . . . . ?
C7 C6 N2 C1 -179.13(13) . . . . ?
N1 C1 N2 C8 1.9(2) . . . . ?
C2 C1 N2 C8 -178.15(14) . . . . ?
N1 C1 N2 C6 -179.73(13) . . . . ?
C2 C1 N2 C6 0.2(2) . . . . ?
N2 C8 N3 C7 -0.11(16) . . . . ?
C6 C7 N3 C8 -0.23(17) . . . . ?
N4 C9 C10 N5 0.3(4) . . . . ?
N5 C11 N4 C9 -0.5(5) . . . . ?
N5 C11 N4 C5 177.9(4) . . . . ?
C10 C9 N4 C11 0.1(5) . . . . ?
C10 C9 N4 C5 -178.3(4) . . . . ?
N1 C5 N4 C11 10.4(6) . . . . ?
C4 C5 N4 C11 -167.5(4) . . . . ?
N1 C5 N4 C9 -171.4(4) . . . . ?
C4 C5 N4 C9 10.6(7) . . . . ?
N4 C11 N5 C10 0.7(4) . . . . ?
C9 C10 N5 C11 -0.6(3) . . . . ?
N34 C39 C30 N35 -1.8(17) . . . . ?
N1 C5 N34 C39 25(3) . . . . ?
C4 C5 N34 C39 -154.4(19) . . . . ?
N1 C5 N34 C31 -161.4(17) . . . . ?
C4 C5 N34 C31 19(3) . . . . ?
C30 C39 N34 C5 176(2) . . . . ?
C30 C39 N34 C31 2(2) . . . . ?
N35 C31 N34 C5 -176(2) . . . . ?
N35 C31 N34 C39 -2(2) . . . . ?
N34 C31 N35 C30 0.4(17) . . . . ?
C39 C30 N35 C31 0.9(14) . . . . ?
C17 C12 C13 C14 1.7(2) . . . . ?
C18 C12 C13 C14 -176.94(14) . . . . ?
C12 C13 C14 C15 -1.8(2) . . . . ?
C12 C13 C14 C19 175.6(6) . . . . ?
C12 C13 C14 C29 173.7(18) . . . . ?
C13 C14 C15 C16 0.2(2) . . . . ?
C19 C14 C15 C16 -176.8(7) . . . . ?
C29 C14 C15 C16 -175.1(19) . . . . ?
C13 C14 C15 C20 -179.1(4) . . . . ?
C13 C14 C15 C40 -176.7(11) . . . . ?
C14 C15 C16 C17 1.5(2) . . . . ?
C20 C15 C16 C17 -179.0(3) . . . . ?
C40 C15 C16 C17 178.3(11) . . . . ?
C15 C16 C17 C12 -1.7(2) . . . . ?
C15 C16 C17 C21 178.04(14) . . . . ?
C13 C12 C17 C16 0.1(2) . . . . ?
C18 C12 C17 C16 178.46(15) . . . . ?
C13 C12 C17 C21 -179.61(15) . . . . ?
C18 C12 C17 C21 -1.2(3) . . . . ?
C13 C12 C18 O2 -1.2(2) . . . . ?
C17 C12 C18 O2 -179.61(16) . . . . ?
C13 C12 C18 O1 176.91(15) . . . . ?
C17 C12 C18 O1 -1.5(3) . . . . ?
C13 C14 C19 O4 27.6(14) . . . . ?
C15 C14 C19 O4 -155.2(9) . . . . ?
C13 C14 C19 O3 -159.0(8) . . . . ?
C15 C14 C19 O3 18.1(14) . . . . ?
C13 C14 C29 O24 -121(2) . . . . ?
C15 C14 C29 O24 54(4) . . . . ?
C13 C14 C29 O23 26(3) . . . . ?
C15 C14 C29 O23 -158.6(18) . . . . ?
C16 C15 C20 O6 -13.0(7) . . . . ?
C14 C15 C20 O6 166.4(4) . . . . ?
C16 C15 C20 O5 163.6(4) . . . . ?
C14 C15 C20 O5 -17.1(7) . . . . ?
C16 C15 C40 O45 -160.7(16) . . . . ?
C14 C15 C40 O45 16(3) . . . . ?
C16 C15 C40 O46 6(2) . . . . ?
C14 C15 C40 O46 -177.8(14) . . . . ?
C16 C17 C21 O8 3.0(2) . . . . ?
C12 C17 C21 O8 -177.32(16) . . . . ?
C16 C17 C21 O7 -175.87(16) . . . . ?
C12 C17 C21 O7 3.8(3) . . . . ?
N34 C5 N1 C1 -179.0(13) . . . . ?
C4 C5 N1 C1 0.7(2) . . . . ?
N4 C5 N1 C1 -177.2(3) . . . . ?
C2 C1 N1 C5 1.0(2) . . . . ?
N2 C1 N1 C5 -178.99(12) . . . . ?


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#                   SQUEEZE DETAILS                                          #
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# END of CIF
