# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_Anth23pyzndc
_database_code_depnum_ccdc_archive 'CCDC 2099503'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2025-02-10 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H31 N7 O9'
_chemical_formula_weight         669.65

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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   8.214(2)
_cell_length_b                   11.435(3)
_cell_length_c                   17.873(5)
_cell_angle_alpha                101.983(8)
_cell_angle_beta                 96.261(8)
_cell_angle_gamma                101.317(8)
_cell_volume                     1590.4(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1650
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      18.59

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             700
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    0.104
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   none
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            31573
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_av_R_equivalents  0.1138
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.869
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_full        25.049
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5635
_reflns_number_gt                2905
_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       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.1000P)²+0.5511P] 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         5635
_refine_ls_number_parameters     459
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1497
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_ref         0.2227
_refine_ls_wR_factor_gt          0.1756
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
O9 O 0.5501(4) 0.2775(3) 0.7172(2) 0.0657(9) Uani 1 1 d D . . . .
O3 O 1.1057(4) 0.3703(3) 0.78285(18) 0.0681(10) Uani 1 1 d . . . . .
O4 O 1.2256(4) 0.5575(3) 0.85205(19) 0.0691(10) Uani 1 1 d . . . . .
N2 N 0.3430(4) -0.0285(3) 0.91318(18) 0.0440(8) Uani 1 1 d . . . . .
O1 O 0.7789(4) 0.1626(3) 0.7950(2) 0.0677(9) Uani 1 1 d . . . . .
N5 N 0.9438(4) 0.5706(3) 0.9139(2) 0.0505(9) Uani 1 1 d . . . . .
N3 N 0.2222(4) 0.1655(3) 0.73137(18) 0.0451(8) Uani 1 1 d . . . . .
H3N' H 0.3114 0.2120 0.7195 0.054 Uiso 1 1 calc R U . . .
H3N H 0.1771 0.2145 0.7644 0.054 Uiso 1 1 calc R U . . .
O2 O 1.0076(5) 0.1946(3) 0.8810(2) 0.0776(10) Uani 1 1 d . . . . .
O8 O 0.8264(5) 0.9496(3) 0.7514(2) 0.0844(12) Uani 1 1 d . . . . .
H8O H 0.8085 1.0144 0.7748 0.127 Uiso 1 1 calc R U . . .
N6 N 0.7517(4) 0.5292(3) 0.7124(2) 0.0504(9) Uani 1 1 d . . . . .
O6 O 0.4570(4) 0.6964(3) 0.7389(2) 0.0813(11) Uani 1 1 d . . . . .
N4 N 0.7352(4) 0.3538(3) 0.9250(2) 0.0551(10) Uani 1 1 d . . . . .
O5 O 0.4938(5) 0.5509(3) 0.7984(2) 0.0862(13) Uani 1 1 d . . . . .
N7 N 0.9864(4) 0.7510(3) 0.7374(2) 0.0557(10) Uani 1 1 d . . . . .
O7 O 0.7366(5) 0.8791(3) 0.8508(2) 0.0914(12) Uani 1 1 d . . . . .
C23 C 0.8622(5) 0.3530(3) 0.8847(2) 0.0394(9) Uani 1 1 d . . . . .
C24 C 0.9665(5) 0.4608(3) 0.8796(2) 0.0387(9) Uani 1 1 d . . . . .
N1 N 0.1975(6) -0.2004(4) 0.9192(3) 0.0739(14) Uani 1 1 d . . . . .
C30 C 0.8307(5) 0.7471(4) 0.7546(2) 0.0430(10) Uani 1 1 d . . . . .
C8 C 0.1759(5) 0.0942(4) 0.5863(2) 0.0420(10) Uani 1 1 d . . . . .
C29 C 0.7157(5) 0.6364(3) 0.7426(2) 0.0419(10) Uani 1 1 d . . . . .
C9 C 0.2244(5) 0.1948(4) 0.5538(2) 0.0481(10) Uani 1 1 d . . . . .
C21 C 0.1977(5) -0.0230(4) 0.5508(2) 0.0473(10) Uani 1 1 d . . . . .
C28 C 0.5409(6) 0.6307(4) 0.7601(3) 0.0504(11) Uani 1 1 d . . . . .
C22 C 0.8878(6) 0.2270(4) 0.8501(3) 0.0512(11) Uani 1 1 d . . . . .
C6 C 0.2807(5) 0.0771(4) 0.7714(2) 0.0497(11) Uani 1 1 d . . . . .
H6B H 0.3511 0.0343 0.7408 0.060 Uiso 1 1 calc R U . . .
H6A H 0.1851 0.0169 0.7775 0.060 Uiso 1 1 calc R U . . .
C25 C 1.1108(5) 0.4617(4) 0.8347(2) 0.0480(11) Uani 1 1 d . . . . .
C7 C 0.0964(5) 0.1119(4) 0.6588(2) 0.0482(11) Uani 1 1 d . . . . .
H7B H 0.0194 0.1656 0.6551 0.058 Uiso 1 1 calc R U . . .
H7A H 0.0314 0.0332 0.6624 0.058 Uiso 1 1 calc R U . . .
C5 C 0.3791(5) 0.1449(4) 0.8496(2) 0.0518(11) Uani 1 1 d . . . . .
H5B H 0.4640 0.2126 0.8431 0.062 Uiso 1 1 calc R U . . .
H5A H 0.3038 0.1793 0.8814 0.062 Uiso 1 1 calc R U . . .
C31 C 0.7937(6) 0.8666(4) 0.7913(3) 0.0574(12) Uani 1 1 d . . . . .
C16 C 0.2662(5) -0.0377(4) 0.4806(2) 0.0548(12) Uani 1 1 d . . . . .
C14 C 0.2882(5) 0.1770(4) 0.4827(2) 0.0555(12) Uani 1 1 d . . . . .
C33 C 0.9055(6) 0.5356(4) 0.6951(2) 0.0555(12) Uani 1 1 d . . . . .
H33 H 0.9358 0.4634 0.6732 0.067 Uiso 1 1 calc R U . . .
C32 C 1.0212(6) 0.6439(4) 0.7081(3) 0.0575(12) Uani 1 1 d . . . . .
H32 H 1.1282 0.6426 0.6959 0.069 Uiso 1 1 calc R U . . .
C3 C 0.2419(6) -0.0077(4) 0.9677(3) 0.0597(12) Uani 1 1 d . . . . .
H1 H 0.2365 0.0682 0.9973 0.072 Uiso 1 1 calc R U . . .
C20 C 0.1542(6) -0.1285(4) 0.5810(3) 0.0641(13) Uani 1 1 d . . . . .
H20 H 0.1080 -0.1218 0.6266 0.077 Uiso 1 1 calc R U . . .
C15 C 0.3077(6) 0.0625(5) 0.4482(3) 0.0615(13) Uani 1 1 d . . . . .
H15 H 0.3501 0.0517 0.4017 0.074 Uiso 1 1 calc R U . . .
C4 C 0.4638(6) 0.0661(4) 0.8912(3) 0.0640(13) Uani 1 1 d . . . . .
H4A H 0.5331 0.0270 0.8580 0.077 Uiso 1 1 calc R U . . .
H4B H 0.5368 0.1177 0.9374 0.077 Uiso 1 1 calc R U . . .
C1 C 0.3124(7) -0.1471(5) 0.8845(3) 0.0660(14) Uani 1 1 d . . . . .
H3 H 0.3638 -0.1867 0.8461 0.079 Uiso 1 1 calc R U . . .
C27 C 0.7145(6) 0.4639(4) 0.9586(3) 0.0636(13) Uani 1 1 d . . . . .
H27 H 0.6277 0.4683 0.9877 0.076 Uiso 1 1 calc R U . . .
C26 C 0.8140(6) 0.5701(4) 0.9526(3) 0.0641(13) Uani 1 1 d . . . . .
H26 H 0.7911 0.6445 0.9760 0.077 Uiso 1 1 calc R U . . .
C10 C 0.2134(6) 0.3166(4) 0.5890(3) 0.0646(13) Uani 1 1 d . . . . .
H10 H 0.1752 0.3315 0.6364 0.078 Uiso 1 1 calc R U . . .
C17 C 0.2909(7) -0.1562(6) 0.4459(3) 0.0763(16) Uani 1 1 d . . . . .
H17 H 0.3373 -0.1666 0.4004 0.092 Uiso 1 1 calc R U . . .
C2 C 0.1524(7) -0.1160(5) 0.9708(3) 0.0722(15) Uani 1 1 d . . . . .
H2 H 0.0729 -0.1302 1.0031 0.087 Uiso 1 1 calc R U . . .
C13 C 0.3318(7) 0.2788(6) 0.4483(3) 0.0790(16) Uani 1 1 d . . . . .
H13 H 0.3712 0.2672 0.4011 0.095 Uiso 1 1 calc R U . . .
C18 C 0.2496(8) -0.2511(5) 0.4768(4) 0.0888(19) Uani 1 1 d . . . . .
H18 H 0.2678 -0.3269 0.4531 0.107 Uiso 1 1 calc R U . . .
C19 C 0.1786(8) -0.2385(5) 0.5450(3) 0.0870(18) Uani 1 1 d . . . . .
H19 H 0.1479 -0.3064 0.5657 0.104 Uiso 1 1 calc R U . . .
C11 C 0.2577(8) 0.4109(5) 0.5545(4) 0.0837(17) Uani 1 1 d . . . . .
H11 H 0.2489 0.4894 0.5783 0.100 Uiso 1 1 calc R U . . .
C12 C 0.3167(8) 0.3905(6) 0.4833(4) 0.0921(19) Uani 1 1 d . . . . .
H12 H 0.3457 0.4556 0.4601 0.111 Uiso 1 1 calc R U . . .
H9O' H 0.628(6) 0.247(5) 0.743(3) 0.11(2) Uiso 1 1 d D . . . .
H9O H 0.587(7) 0.357(2) 0.719(3) 0.11(2) Uiso 1 1 d D . . . .
H5O H 0.393(7) 0.553(5) 0.807(3) 0.09(2) Uiso 1 1 d . . . . .
H1N H 0.189(8) -0.274(6) 0.911(4) 0.11(2) Uiso 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
O9 H9O' 0.91(2) . ?
O9 H9O 0.89(2) . ?
O3 C25 1.235(5) . ?
O4 C25 1.255(5) . ?
N2 C1 1.310(5) . ?
N2 C3 1.362(5) . ?
N2 C4 1.466(5) . ?
O1 C22 1.249(5) . ?
N5 C26 1.331(5) . ?
N5 C24 1.336(4) . ?
N3 C6 1.476(5) . ?
N3 C7 1.501(5) . ?
N3 H3N' 0.8900 . ?
N3 H3N 0.8900 . ?
O2 C22 1.232(5) . ?
O8 C31 1.306(5) . ?
O8 H8O 0.8200 . ?
N6 C33 1.325(5) . ?
N6 C29 1.335(5) . ?
O6 C28 1.203(5) . ?
N4 C27 1.329(5) . ?
N4 C23 1.331(5) . ?
O5 C28 1.277(5) . ?
O5 H5O 0.86(6) . ?
N7 C32 1.327(5) . ?
N7 C30 1.342(5) . ?
O7 C31 1.202(5) . ?
C23 C24 1.382(5) . ?
C23 C22 1.510(5) . ?
C24 C25 1.502(5) . ?
N1 C1 1.305(6) . ?
N1 C2 1.328(7) . ?
N1 H1N 0.81(6) . ?
C30 C29 1.384(5) . ?
C30 C31 1.491(6) . ?
C8 C9 1.403(5) . ?
C8 C21 1.412(5) . ?
C8 C7 1.509(5) . ?
C29 C28 1.494(6) . ?
C9 C14 1.418(6) . ?
C9 C10 1.429(6) . ?
C21 C20 1.421(6) . ?
C21 C16 1.422(6) . ?
C6 C5 1.505(6) . ?
C6 H6B 0.9700 . ?
C6 H6A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 H7A 0.9700 . ?
C5 C4 1.503(6) . ?
C5 H5B 0.9700 . ?
C5 H5A 0.9700 . ?
C16 C15 1.389(6) . ?
C16 C17 1.432(7) . ?
C14 C15 1.375(6) . ?
C14 C13 1.429(7) . ?
C33 C32 1.364(6) . ?
C33 H33 0.9300 . ?
C32 H32 0.9300 . ?
C3 C2 1.325(6) . ?
C3 H1 0.9300 . ?
C20 C19 1.352(7) . ?
C20 H20 0.9300 . ?
C15 H15 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C1 H3 0.9300 . ?
C27 C26 1.357(6) . ?
C27 H27 0.9300 . ?
C26 H26 0.9300 . ?
C10 C11 1.359(7) . ?
C10 H10 0.9300 . ?
C17 C18 1.320(8) . ?
C17 H17 0.9300 . ?
C2 H2 0.9300 . ?
C13 C12 1.336(8) . ?
C13 H13 0.9300 . ?
C18 C19 1.400(8) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C11 C12 1.401(8) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?

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
H9O' O9 H9O 112(5) . . ?
C1 N2 C3 107.7(4) . . ?
C1 N2 C4 126.8(4) . . ?
C3 N2 C4 125.6(4) . . ?
C26 N5 C24 116.1(4) . . ?
C6 N3 C7 116.3(3) . . ?
C6 N3 H3N' 108.2 . . ?
C7 N3 H3N' 108.2 . . ?
C6 N3 H3N 108.2 . . ?
C7 N3 H3N 108.2 . . ?
H3N' N3 H3N 107.4 . . ?
C31 O8 H8O 109.5 . . ?
C33 N6 C29 115.6(4) . . ?
C27 N4 C23 115.9(4) . . ?
C28 O5 H5O 109(4) . . ?
C32 N7 C30 116.2(4) . . ?
N4 C23 C24 121.4(3) . . ?
N4 C23 C22 114.8(3) . . ?
C24 C23 C22 123.7(3) . . ?
N5 C24 C23 121.9(4) . . ?
N5 C24 C25 116.0(3) . . ?
C23 C24 C25 122.2(3) . . ?
C1 N1 C2 109.5(4) . . ?
C1 N1 H1N 113(5) . . ?
C2 N1 H1N 136(5) . . ?
N7 C30 C29 120.8(4) . . ?
N7 C30 C31 116.4(4) . . ?
C29 C30 C31 122.6(4) . . ?
C9 C8 C21 120.6(4) . . ?
C9 C8 C7 119.2(4) . . ?
C21 C8 C7 120.2(4) . . ?
N6 C29 C30 122.4(4) . . ?
N6 C29 C28 116.1(4) . . ?
C30 C29 C28 121.5(4) . . ?
C8 C9 C14 119.5(4) . . ?
C8 C9 C10 123.1(4) . . ?
C14 C9 C10 117.4(4) . . ?
C8 C21 C20 123.8(4) . . ?
C8 C21 C16 118.8(4) . . ?
C20 C21 C16 117.4(4) . . ?
O6 C28 O5 125.3(4) . . ?
O6 C28 C29 121.4(4) . . ?
O5 C28 C29 113.3(4) . . ?
O2 C22 O1 126.0(4) . . ?
O2 C22 C23 117.7(4) . . ?
O1 C22 C23 116.2(4) . . ?
N3 C6 C5 109.3(3) . . ?
N3 C6 H6B 109.8 . . ?
C5 C6 H6B 109.8 . . ?
N3 C6 H6A 109.8 . . ?
C5 C6 H6A 109.8 . . ?
H6B C6 H6A 108.3 . . ?
O3 C25 O4 125.3(4) . . ?
O3 C25 C24 118.0(4) . . ?
O4 C25 C24 116.7(4) . . ?
N3 C7 C8 113.2(3) . . ?
N3 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
N3 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
H7B C7 H7A 107.7 . . ?
C4 C5 C6 113.7(4) . . ?
C4 C5 H5B 108.8 . . ?
C6 C5 H5B 108.8 . . ?
C4 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
H5B C5 H5A 107.7 . . ?
O7 C31 O8 126.1(4) . . ?
O7 C31 C30 120.8(4) . . ?
O8 C31 C30 113.0(4) . . ?
C15 C16 C21 119.5(4) . . ?
C15 C16 C17 122.1(5) . . ?
C21 C16 C17 118.4(5) . . ?
C15 C14 C9 119.5(4) . . ?
C15 C14 C13 121.1(5) . . ?
C9 C14 C13 119.3(5) . . ?
N6 C33 C32 122.7(4) . . ?
N6 C33 H33 118.7 . . ?
C32 C33 H33 118.7 . . ?
N7 C32 C33 122.3(4) . . ?
N7 C32 H32 118.9 . . ?
C33 C32 H32 118.9 . . ?
C2 C3 N2 107.2(4) . . ?
C2 C3 H1 126.4 . . ?
N2 C3 H1 126.4 . . ?
C19 C20 C21 121.4(5) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 H20 119.3 . . ?
C14 C15 C16 122.1(4) . . ?
C14 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
N2 C4 C5 112.4(4) . . ?
N2 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
N2 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
N1 C1 N2 108.4(4) . . ?
N1 C1 H3 125.8 . . ?
N2 C1 H3 125.8 . . ?
N4 C27 C26 123.1(4) . . ?
N4 C27 H27 118.4 . . ?
C26 C27 H27 118.4 . . ?
N5 C26 C27 121.6(4) . . ?
N5 C26 H26 119.2 . . ?
C27 C26 H26 119.2 . . ?
C11 C10 C9 121.2(5) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C18 C17 C16 121.7(5) . . ?
C18 C17 H17 119.2 . . ?
C16 C17 H17 119.2 . . ?
C3 C2 N1 107.2(5) . . ?
C3 C2 H2 126.4 . . ?
N1 C2 H2 126.4 . . ?
C12 C13 C14 120.7(5) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C17 C18 C19 120.5(5) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C10 C11 C12 120.3(5) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 121.0(5) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?

_refine_diff_density_max         0.604
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.057

####################################################################### 
# 
# 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_hanthraimmida_23pyzdc_2h2o_ch3oh
_database_code_depnum_ccdc_archive 'CCDC 2453172'
loop_
_audit_author_name
_audit_author_address
'Jubaraj Bikash Baruah'
;Indian Institute of Technology Guwahati
India
;
_audit_update_record             
;
2025-05-22 deposited with the CCDC.	2025-05-28 downloaded from the CCDC.
;
_audit_creation_date             2025-05-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.07.19 svn.r715e62df for OlexSys, GUI svn.r6380)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H23 N3, C6 H2 N2 O4, C H4 O, 2(H2 O)'
_chemical_formula_sum            'C28 H33 N5 O7'
_chemical_formula_weight         551.59
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.504(3)
_cell_length_b                   11.035(3)
_cell_length_c                   12.357(4)
_cell_angle_alpha                72.607(8)
_cell_angle_beta                 81.828(9)
_cell_angle_gamma                87.451(9)
_cell_volume                     1353.0(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.07
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1622 before and 0.0749 after correction.
The Ratio of minimum to maximum transmission is 0.7705.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0519
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            34997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.115
_diffrn_reflns_theta_min         1.959
_diffrn_ambient_temperature      299.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4570
_reflns_number_total             5932
_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 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         5932
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0613
_refine_ls_restrained_S_all      1.053
_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)+(0.0581P)²+0.9582P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1456
_refine_ls_wR_factor_ref         0.1629
_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, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2.a Free rotating group:
 O5(H5C,H5D), O6(H6C,H6D)
2.b Secondary CH2 refined with riding coordinates:
 N3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C4(H4A,H4B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2), C3(H3), C10(H10), C11(H11), C12(H12), C13(H13),
 C15(H15), C17(H17), C18(H18), C19(H19), C20(H20), C26(H26), C27(H27)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
2.e Idealised tetrahedral OH refined as rotating group:
 O7(H7)
;
_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
N3 N 0.59726(15) 0.39884(14) 0.41002(12) 0.0295(3) Uani 1 1 d . . . . .
H3A H 0.515018 0.421670 0.408785 0.035 Uiso 1 1 calc R U . . .
H3B H 0.623130 0.414313 0.470130 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6502(2) 0.61731(18) 0.28344(16) 0.0378(4) Uani 1 1 d . . . . .
H5A H 0.675698 0.642466 0.346014 0.045 Uiso 1 1 calc R U . . .
H5B H 0.558848 0.634117 0.282358 0.045 Uiso 1 1 calc R U . . .
C6 C 0.6748(2) 0.47643(18) 0.30361(16) 0.0361(4) Uani 1 1 d . . . . .
H6A H 0.653843 0.452309 0.238905 0.043 Uiso 1 1 calc R U . . .
H6B H 0.765360 0.459013 0.308939 0.043 Uiso 1 1 calc R U . . .
C7 C 0.60910(19) 0.25947(18) 0.42332(17) 0.0366(4) Uani 1 1 d . . . . .
H7A H 0.694251 0.231422 0.442055 0.044 Uiso 1 1 calc R U . . .
H7B H 0.601228 0.245869 0.350553 0.044 Uiso 1 1 calc R U . . .
C8 C 0.50978(19) 0.17804(17) 0.51467(17) 0.0351(4) Uani 1 1 d . . . . .
C9 C 0.39540(19) 0.14406(18) 0.48358(17) 0.0370(4) Uani 1 1 d . . . . .
O1 O 0.1398(2) 0.7259(2) 0.09189(16) 0.0798(6) Uani 1 1 d . . . . .
O2 O 0.05381(19) 0.5339(2) 0.14495(17) 0.0722(6) Uani 1 1 d . . . . .
O3 O 0.31550(16) 0.51238(18) 0.24448(13) 0.0553(4) Uani 1 1 d . . . . .
O4 O 0.35837(13) 0.49799(14) 0.41845(12) 0.0422(4) Uani 1 1 d . . . . .
O5 O 0.2816(2) 0.7014(2) 0.88395(18) 0.0746(6) Uani 1 1 d G . . . .
H5C H 0.256984 0.713617 0.948471 0.112 Uiso 1 1 d G U . . .
H5D H 0.212391 0.700192 0.856020 0.112 Uiso 1 1 d G U . . .
O6 O 0.9380(3) 0.2972(3) 0.2373(2) 0.0904(7) Uani 1 1 d G . . . .
H6C H 0.968895 0.249470 0.197193 0.136 Uiso 1 1 d G U . . .
H6D H 0.974589 0.369219 0.211256 0.136 Uiso 1 1 d G U . . .
O7 O 0.0253(3) 0.1674(3) 0.0784(3) 0.1200(10) Uani 1 1 d . . . . .
H7 H -0.017998 0.188090 0.025475 0.180 Uiso 1 1 calc R U . . .
N1 N 0.6922(3) 0.59349(19) -0.07151(16) 0.0617(6) Uani 1 1 d . . . . .
H1 H 0.719573 0.560127 -0.125141 0.074 Uiso 1 1 calc R U . . .
N2 N 0.68703(17) 0.66357(15) 0.07299(14) 0.0372(4) Uani 1 1 d . . . . .
N4 N -0.04036(18) 0.6845(2) 0.31592(18) 0.0518(5) Uani 1 1 d . . . . .
N5 N 0.13693(16) 0.60847(16) 0.47047(14) 0.0371(4) Uani 1 1 d . . . . .
C1 C 0.7612(3) 0.6076(2) 0.00519(19) 0.0515(6) Uani 1 1 d . . . . .
H1A H 0.846336 0.582830 0.010871 0.062 Uiso 1 1 calc R U . . .
C2 C 0.5723(3) 0.6393(3) -0.0532(2) 0.0618(7) Uani 1 1 d . . . . .
H2 H 0.505473 0.640397 -0.095402 0.074 Uiso 1 1 calc R U . . .
C3 C 0.5683(2) 0.6828(2) 0.03717(19) 0.0492(5) Uani 1 1 d . . . . .
H3 H 0.497552 0.719461 0.069867 0.059 Uiso 1 1 calc R U . . .
C4 C 0.7238(2) 0.6957(2) 0.17130(17) 0.0430(5) Uani 1 1 d . . . . .
H4A H 0.707168 0.785160 0.162177 0.052 Uiso 1 1 calc R U . . .
H4B H 0.815301 0.681108 0.173423 0.052 Uiso 1 1 calc R U . . .
C10 C 0.3582(2) 0.1931(2) 0.3723(2) 0.0478(5) Uani 1 1 d . . . . .
H10 H 0.410012 0.253278 0.316399 0.057 Uiso 1 1 calc R U . . .
C11 C 0.2492(3) 0.1543(3) 0.3456(2) 0.0580(6) Uani 1 1 d . . . . .
H11 H 0.227449 0.188342 0.272133 0.070 Uiso 1 1 calc R U . . .
C12 C 0.1686(2) 0.0630(3) 0.4277(2) 0.0584(6) Uani 1 1 d . . . . .
H12 H 0.095136 0.035948 0.407651 0.070 Uiso 1 1 calc R U . . .
C13 C 0.1972(2) 0.0148(2) 0.5350(2) 0.0501(6) Uani 1 1 d . . . . .
H13 H 0.142862 -0.045048 0.588549 0.060 Uiso 1 1 calc R U . . .
C14 C 0.30960(19) 0.05391(19) 0.56798(18) 0.0393(5) Uani 1 1 d . . . . .
C15 C 0.3386(2) 0.0056(2) 0.67939(19) 0.0427(5) Uani 1 1 d . . . . .
H15 H 0.282712 -0.052280 0.733361 0.051 Uiso 1 1 calc R U . . .
C16 C 0.4483(2) 0.04143(19) 0.71199(17) 0.0405(5) Uani 1 1 d . . . . .
C17 C 0.4782(3) -0.0088(2) 0.8260(2) 0.0538(6) Uani 1 1 d . . . . .
H17 H 0.423334 -0.067999 0.879745 0.065 Uiso 1 1 calc R U . . .
C18 C 0.5845(3) 0.0280(3) 0.8570(2) 0.0592(7) Uani 1 1 d . . . . .
H18 H 0.601954 -0.005384 0.931952 0.071 Uiso 1 1 calc R U . . .
C19 C 0.6693(3) 0.1168(2) 0.7766(2) 0.0557(6) Uani 1 1 d . . . . .
H19 H 0.741258 0.143428 0.799362 0.067 Uiso 1 1 calc R U . . .
C20 C 0.6468(2) 0.1639(2) 0.6662(2) 0.0460(5) Uani 1 1 d . . . . .
H20 H 0.705434 0.220462 0.613976 0.055 Uiso 1 1 calc R U . . .
C21 C 0.53622(19) 0.12932(17) 0.62806(17) 0.0360(4) Uani 1 1 d . . . . .
C22 C 0.0930(2) 0.6275(2) 0.1646(2) 0.0506(6) Uani 1 1 d . . . . .
C23 C 0.0728(2) 0.63211(19) 0.28757(18) 0.0385(5) Uani 1 1 d . . . . .
C24 C 0.16032(18) 0.59087(18) 0.36638(16) 0.0320(4) Uani 1 1 d . . . . .
C25 C 0.28771(18) 0.52832(18) 0.33948(17) 0.0343(4) Uani 1 1 d . . . . .
C26 C 0.0254(2) 0.6625(2) 0.49652(19) 0.0440(5) Uani 1 1 d . . . . .
H26 H 0.006842 0.676651 0.567623 0.053 Uiso 1 1 calc R U . . .
C27 C -0.0626(2) 0.6977(2) 0.4204(2) 0.0529(6) Uani 1 1 d . . . . .
H27 H -0.140698 0.732139 0.442852 0.063 Uiso 1 1 calc R U . . .
C28 C 0.0226(8) 0.0362(6) 0.1251(5) 0.194(3) Uani 1 1 d . . . . .
H28A H 0.054988 0.013330 0.197442 0.291 Uiso 1 1 calc R U . . .
H28B H 0.075280 -0.002073 0.074077 0.291 Uiso 1 1 calc R U . . .
H28C H -0.064224 0.006649 0.136186 0.291 Uiso 1 1 calc R U . . .


_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
N3 H3A 0.8900 . ?
N3 H3B 0.8900 . ?
N3 C6 1.486(2) . ?
N3 C7 1.498(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.515(3) . ?
C5 C4 1.519(3) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.521(3) . ?
C8 C9 1.410(3) . ?
C8 C21 1.406(3) . ?
C9 C10 1.424(3) . ?
C9 C14 1.443(3) . ?
O1 C22 1.252(3) . ?
O2 C22 1.230(3) . ?
O3 C25 1.231(2) . ?
O4 C25 1.266(2) . ?
O5 H5C 0.8504 . ?
O5 H5D 0.8499 . ?
O6 H6C 0.8502 . ?
O6 H6D 0.8500 . ?
O7 H7 0.8200 . ?
O7 C28 1.389(6) . ?
N1 H1 0.8600 . ?
N1 C1 1.319(3) . ?
N1 C2 1.351(4) . ?
N2 C1 1.331(3) . ?
N2 C3 1.369(3) . ?
N2 C4 1.468(3) . ?
N4 C23 1.346(3) . ?
N4 C27 1.329(3) . ?
N5 C24 1.345(2) . ?
N5 C26 1.333(3) . ?
C1 H1A 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.336(3) . ?
C3 H3 0.9300 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C10 H10 0.9300 . ?
C10 C11 1.356(3) . ?
C11 H11 0.9300 . ?
C11 C12 1.408(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.345(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.426(3) . ?
C14 C15 1.392(3) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(3) . ?
C16 C17 1.426(3) . ?
C16 C21 1.441(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.347(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.409(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.359(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.421(3) . ?
C22 C23 1.520(3) . ?
C23 C24 1.398(3) . ?
C24 C25 1.519(3) . ?
C26 H26 0.9300 . ?
C26 C27 1.374(3) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

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
H3A N3 H3B 107.9 . . ?
C6 N3 H3A 109.2 . . ?
C6 N3 H3B 109.2 . . ?
C6 N3 C7 112.16(14) . . ?
C7 N3 H3A 109.2 . . ?
C7 N3 H3B 109.2 . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
C6 C5 C4 111.66(17) . . ?
C4 C5 H5A 109.3 . . ?
C4 C5 H5B 109.3 . . ?
N3 C6 C5 111.88(15) . . ?
N3 C6 H6A 109.2 . . ?
N3 C6 H6B 109.2 . . ?
C5 C6 H6A 109.2 . . ?
C5 C6 H6B 109.2 . . ?
H6A C6 H6B 107.9 . . ?
N3 C7 H7A 108.7 . . ?
N3 C7 H7B 108.7 . . ?
N3 C7 C8 114.27(15) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C9 C8 C7 119.72(18) . . ?
C21 C8 C7 119.96(18) . . ?
C21 C8 C9 120.16(18) . . ?
C8 C9 C10 123.93(19) . . ?
C8 C9 C14 119.17(18) . . ?
C10 C9 C14 116.9(2) . . ?
H5C O5 H5D 104.4 . . ?
H6C O6 H6D 109.5 . . ?
C28 O7 H7 109.5 . . ?
C1 N1 H1 125.1 . . ?
C1 N1 C2 109.8(2) . . ?
C2 N1 H1 125.1 . . ?
C1 N2 C3 107.9(2) . . ?
C1 N2 C4 126.4(2) . . ?
C3 N2 C4 125.62(19) . . ?
C27 N4 C23 116.88(19) . . ?
C26 N5 C24 117.36(17) . . ?
N1 C1 N2 107.8(2) . . ?
N1 C1 H1A 126.1 . . ?
N2 C1 H1A 126.1 . . ?
N1 C2 H2 126.6 . . ?
C3 C2 N1 106.8(2) . . ?
C3 C2 H2 126.6 . . ?
N2 C3 H3 126.2 . . ?
C2 C3 N2 107.7(2) . . ?
C2 C3 H3 126.2 . . ?
C5 C4 H4A 109.3 . . ?
C5 C4 H4B 109.3 . . ?
N2 C4 C5 111.73(17) . . ?
N2 C4 H4A 109.3 . . ?
N2 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.7(2) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.8(2) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(2) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.1(2) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 C9 119.1(2) . . ?
C15 C14 C9 119.61(19) . . ?
C15 C14 C13 121.2(2) . . ?
C14 C15 H15 119.1 . . ?
C16 C15 C14 121.8(2) . . ?
C16 C15 H15 119.1 . . ?
C15 C16 C17 121.6(2) . . ?
C15 C16 C21 119.22(19) . . ?
C17 C16 C21 119.1(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 121.1(2) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 119.8 . . ?
C17 C18 C19 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.9(2) . . ?
C21 C20 H20 119.1 . . ?
C8 C21 C16 119.99(19) . . ?
C8 C21 C20 123.00(19) . . ?
C20 C21 C16 117.00(19) . . ?
O1 C22 C23 115.2(2) . . ?
O2 C22 O1 126.4(2) . . ?
O2 C22 C23 118.1(2) . . ?
N4 C23 C22 113.20(18) . . ?
N4 C23 C24 120.87(19) . . ?
C24 C23 C22 125.90(18) . . ?
N5 C24 C23 120.97(17) . . ?
N5 C24 C25 116.15(16) . . ?
C23 C24 C25 122.86(17) . . ?
O3 C25 O4 125.14(18) . . ?
O3 C25 C24 118.97(17) . . ?
O4 C25 C24 115.88(16) . . ?
N5 C26 H26 119.4 . . ?
N5 C26 C27 121.30(19) . . ?
C27 C26 H26 119.4 . . ?
N4 C27 C26 122.5(2) . . ?
N4 C27 H27 118.7 . . ?
C26 C27 H27 118.7 . . ?
O7 C28 H28A 109.5 . . ?
O7 C28 H28B 109.5 . . ?
O7 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

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
N3 C7 C8 C9 94.7(2) . . . . ?
N3 C7 C8 C21 -89.9(2) . . . . ?
C6 N3 C7 C8 -166.69(16) . . . . ?
C6 C5 C4 N2 60.2(2) . . . . ?
C7 N3 C6 C5 173.22(16) . . . . ?
C7 C8 C9 C10 -7.5(3) . . . . ?
C7 C8 C9 C14 172.20(16) . . . . ?
C7 C8 C21 C16 -173.45(17) . . . . ?
C7 C8 C21 C20 7.4(3) . . . . ?
C8 C9 C10 C11 177.8(2) . . . . ?
C8 C9 C14 C13 -176.89(18) . . . . ?
C8 C9 C14 C15 2.3(3) . . . . ?
C9 C8 C21 C16 1.9(3) . . . . ?
C9 C8 C21 C20 -177.21(18) . . . . ?
C9 C10 C11 C12 -0.2(4) . . . . ?
C9 C14 C15 C16 -0.2(3) . . . . ?
O1 C22 C23 N4 85.9(3) . . . . ?
O1 C22 C23 C24 -92.5(3) . . . . ?
O2 C22 C23 N4 -88.8(3) . . . . ?
O2 C22 C23 C24 92.8(3) . . . . ?
N1 C2 C3 N2 0.4(3) . . . . ?
N4 C23 C24 N5 -3.5(3) . . . . ?
N4 C23 C24 C25 178.51(19) . . . . ?
N5 C24 C25 O3 -178.42(19) . . . . ?
N5 C24 C25 O4 0.7(3) . . . . ?
N5 C26 C27 N4 -2.5(4) . . . . ?
C1 N1 C2 C3 0.1(3) . . . . ?
C1 N2 C3 C2 -0.7(3) . . . . ?
C1 N2 C4 C5 -112.9(2) . . . . ?
C2 N1 C1 N2 -0.6(3) . . . . ?
C3 N2 C1 N1 0.8(2) . . . . ?
C3 N2 C4 C5 65.0(3) . . . . ?
C4 C5 C6 N3 -176.80(17) . . . . ?
C4 N2 C1 N1 178.98(18) . . . . ?
C4 N2 C3 C2 -178.9(2) . . . . ?
C10 C9 C14 C13 2.8(3) . . . . ?
C10 C9 C14 C15 -177.96(19) . . . . ?
C10 C11 C12 C13 1.4(4) . . . . ?
C11 C12 C13 C14 -0.4(4) . . . . ?
C12 C13 C14 C9 -1.8(3) . . . . ?
C12 C13 C14 C15 179.0(2) . . . . ?
C13 C14 C15 C16 179.03(19) . . . . ?
C14 C9 C10 C11 -1.9(3) . . . . ?
C14 C15 C16 C17 -179.6(2) . . . . ?
C14 C15 C16 C21 -1.1(3) . . . . ?
C15 C16 C17 C18 -179.2(2) . . . . ?
C15 C16 C21 C8 0.3(3) . . . . ?
C15 C16 C21 C20 179.43(19) . . . . ?
C16 C17 C18 C19 -0.5(4) . . . . ?
C17 C16 C21 C8 178.76(19) . . . . ?
C17 C16 C21 C20 -2.1(3) . . . . ?
C17 C18 C19 C20 -1.7(4) . . . . ?
C18 C19 C20 C21 2.0(4) . . . . ?
C19 C20 C21 C8 179.1(2) . . . . ?
C19 C20 C21 C16 -0.1(3) . . . . ?
C21 C8 C9 C10 177.14(19) . . . . ?
C21 C8 C9 C14 -3.2(3) . . . . ?
C21 C16 C17 C18 2.4(3) . . . . ?
C22 C23 C24 N5 174.7(2) . . . . ?
C22 C23 C24 C25 -3.2(3) . . . . ?
C23 N4 C27 C26 1.3(4) . . . . ?
C23 C24 C25 O3 -0.4(3) . . . . ?
C23 C24 C25 O4 178.73(19) . . . . ?
C24 N5 C26 C27 0.6(3) . . . . ?
C26 N5 C24 C23 2.3(3) . . . . ?
C26 N5 C24 C25 -179.61(18) . . . . ?
C27 N4 C23 C22 -176.8(2) . . . . ?
C27 N4 C23 C24 1.6(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
