# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2483977'
loop_
_audit_author_name
_audit_author_address
'Dr. Shobhana Krishnaswamy'
;IIT Madras
India
;
_audit_update_record             
;
2025-08-31 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H29 N3 O4 Sn'
_chemical_formula_weight         662.29

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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
Sn Sn 0.0259 5.4591 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5962(2)
_cell_length_b                   19.0791(3)
_cell_length_c                   13.6158(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.5350(10)
_cell_angle_gamma                90
_cell_volume                     3011.35(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    9964
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      68.29

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_F_000             1344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.113
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    7.095
_shelx_estimated_absorpt_T_min   0.223
_shelx_estimated_absorpt_T_max   0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5378
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   'SADABS-2016/2 - Bruker AXS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture Diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            65108
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.989
_diffrn_reflns_theta_max         68.351
_diffrn_reflns_theta_full        67.679
_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             5522
_reflns_number_gt                4971
_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       'APEX3(Bruker, 2016)'
_computing_cell_refinement       'APEX3/SAINT (Bruker, 2016)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2016)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP3 (Farrugia, 2012)'
_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)+(0.0236P)²+4.5633P] 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         5522
_refine_ls_number_parameters     385
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0307
_refine_ls_wR_factor_ref         0.0748
_refine_ls_wR_factor_gt          0.0710
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.002
_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
Sn1 Sn 0.67824(2) 0.12162(2) 0.74990(2) 0.03514(7) Uani 1 1 d . . . . .
C1 C 0.6103(3) 0.03585(16) 0.8308(2) 0.0394(7) Uani 1 1 d . . . . .
C2 C 0.6655(3) 0.00733(19) 0.9120(3) 0.0497(8) Uani 1 1 d . . . . .
H2 H 0.734749 0.026733 0.934870 0.060 Uiso 1 1 calc R U . . .
C3 C 0.6198(3) -0.0500(2) 0.9606(3) 0.0573(9) Uani 1 1 d . . . . .
H3 H 0.658538 -0.068609 1.015289 0.069 Uiso 1 1 calc R U . . .
C4 C 0.5176(3) -0.0792(2) 0.9280(3) 0.0592(9) Uani 1 1 d . . . . .
H4 H 0.487125 -0.117599 0.960423 0.071 Uiso 1 1 calc R U . . .
C5 C 0.4606(3) -0.05151(19) 0.8472(3) 0.0581(9) Uani 1 1 d . . . . .
H5 H 0.390922 -0.070826 0.825118 0.070 Uiso 1 1 calc R U . . .
C6 C 0.5072(3) 0.00542(18) 0.7985(3) 0.0478(8) Uani 1 1 d . . . . .
H6 H 0.468707 0.023491 0.743254 0.057 Uiso 1 1 calc R U . . .
C7 C 0.7344(3) 0.22202(16) 0.7995(2) 0.0398(7) Uani 1 1 d . . . . .
C8 C 0.7216(5) 0.2448(2) 0.8929(3) 0.0829(15) Uani 1 1 d . . . . .
H8 H 0.685617 0.215955 0.937881 0.099 Uiso 1 1 calc R U . . .
C9 C 0.7614(5) 0.3105(3) 0.9229(4) 0.0927(16) Uani 1 1 d . . . . .
H9 H 0.752021 0.324638 0.987519 0.111 Uiso 1 1 calc R U . . .
C10 C 0.8130(4) 0.3537(2) 0.8597(4) 0.0720(12) Uani 1 1 d . . . . .
H10 H 0.841914 0.396915 0.880273 0.086 Uiso 1 1 calc R U . . .
C11 C 0.8217(5) 0.3326(3) 0.7658(4) 0.0954(17) Uani 1 1 d . . . . .
H11 H 0.854303 0.362706 0.720560 0.115 Uiso 1 1 calc R U . . .
C12 C 0.7831(4) 0.2669(2) 0.7347(3) 0.0736(12) Uani 1 1 d . . . . .
H12 H 0.790582 0.253636 0.669480 0.088 Uiso 1 1 calc R U . . .
C13 C 0.7184(3) 0.09288(16) 0.6027(2) 0.0416(7) Uani 1 1 d . . . . .
C14 C 0.6333(4) 0.0705(3) 0.5380(3) 0.0812(15) Uani 1 1 d . . . . .
H14 H 0.557635 0.067981 0.558581 0.097 Uiso 1 1 calc R U . . .
C15 C 0.6577(6) 0.0519(4) 0.4435(4) 0.120(3) Uani 1 1 d . . . . .
H15 H 0.598651 0.036779 0.401050 0.144 Uiso 1 1 calc R U . . .
C16 C 0.7689(6) 0.0554(3) 0.4111(4) 0.104(2) Uani 1 1 d . . . . .
H16 H 0.785613 0.042222 0.347257 0.125 Uiso 1 1 calc R U . . .
C17 C 0.8530(5) 0.0781(4) 0.4728(4) 0.0994(18) Uani 1 1 d . . . . .
H17 H 0.928154 0.081826 0.451247 0.119 Uiso 1 1 calc R U . . .
C18 C 0.8281(3) 0.0961(3) 0.5684(3) 0.0725(12) Uani 1 1 d . . . . .
H18 H 0.887756 0.110799 0.610578 0.087 Uiso 1 1 calc R U . . .
C19 C 0.4362(2) 0.17631(15) 0.7612(2) 0.0392(7) Uani 1 1 d . . . . .
C20 C 0.3177(2) 0.18903(16) 0.7181(2) 0.0386(7) Uani 1 1 d . . . . .
C21 C 0.2388(3) 0.13453(18) 0.7120(3) 0.0533(9) Uani 1 1 d . . . . .
H21 H 0.260334 0.089907 0.732969 0.064 Uiso 1 1 calc R U . . .
C22 C 0.1288(3) 0.1461(2) 0.6749(3) 0.0640(11) Uani 1 1 d . . . . .
H22 H 0.076423 0.109209 0.670607 0.077 Uiso 1 1 calc R U . . .
C23 C 0.0960(3) 0.2121(2) 0.6442(3) 0.0655(11) Uani 1 1 d . . . . .
H23 H 0.021508 0.219785 0.619581 0.079 Uiso 1 1 calc R U . . .
C24 C 0.1730(3) 0.26666(18) 0.6498(3) 0.0535(9) Uani 1 1 d . . . . .
H24 H 0.150568 0.311153 0.628987 0.064 Uiso 1 1 calc R U . . .
C25 C 0.2846(2) 0.25554(15) 0.6866(2) 0.0384(7) Uani 1 1 d . . . . .
C26 C 0.4256(3) 0.41942(15) 0.6661(2) 0.0381(6) Uani 1 1 d . . . . .
C27 C 0.3995(3) 0.48036(16) 0.6174(2) 0.0413(7) Uani 1 1 d . . . . .
H27 H 0.331941 0.482589 0.579109 0.050 Uiso 1 1 calc R U . . .
C28 C 0.4705(2) 0.53916(15) 0.6232(2) 0.0368(6) Uani 1 1 d . . . . .
C29 C 0.5728(2) 0.53719(15) 0.6838(2) 0.0372(6) Uani 1 1 d . . . . .
C30 C 0.5980(3) 0.47342(17) 0.7328(3) 0.0491(8) Uani 1 1 d . . . . .
H30 H 0.664654 0.470327 0.772080 0.059 Uiso 1 1 calc R U . . .
C31 C 0.5279(3) 0.41643(17) 0.7242(3) 0.0457(8) Uani 1 1 d . . . . .
H31 H 0.547703 0.375174 0.756866 0.055 Uiso 1 1 calc R U . . .
C32 C 0.4377(3) 0.59975(17) 0.5680(2) 0.0452(7) Uani 1 1 d . . . . .
H32 H 0.373492 0.595674 0.525988 0.054 Uiso 1 1 calc R U . . .
C33 C 0.4455(3) 0.7220(2) 0.5179(3) 0.0626(10) Uani 1 1 d . . . . .
H33A H 0.433897 0.710639 0.448878 0.075 Uiso 1 1 calc R U . . .
H33B H 0.502634 0.759019 0.522993 0.075 Uiso 1 1 calc R U . . .
C34 C 0.3337(4) 0.7476(2) 0.5586(3) 0.0639(10) Uani 1 1 d . . . . .
H34A H 0.341127 0.752341 0.629412 0.077 Uiso 1 1 calc R U . . .
H34B H 0.314040 0.792989 0.530930 0.077 Uiso 1 1 calc R U . . .
N1 N 0.3709(2) 0.30875(13) 0.6965(2) 0.0412(6) Uani 1 1 d . . . . .
N2 N 0.3435(2) 0.36482(13) 0.6556(2) 0.0430(6) Uani 1 1 d . . . . .
N3 N 0.4887(2) 0.65940(15) 0.5711(2) 0.0485(7) Uani 1 1 d . . . . .
H3N H 0.551(3) 0.661(2) 0.610(3) 0.058 Uiso 1 1 d . U . . .
O1 O 0.50921(17) 0.15631(12) 0.69846(16) 0.0450(5) Uani 1 1 d . . . . .
O2 O 0.4542(2) 0.18210(14) 0.84975(18) 0.0549(6) Uani 1 1 d . . . . .
O3 O 0.63658(17) 0.59285(11) 0.69256(18) 0.0456(5) Uani 1 1 d . . . . .
O4 O 0.2471(3) 0.69851(17) 0.5340(2) 0.0719(8) Uani 1 1 d D . . . .
H4A H 0.187(3) 0.705(3) 0.568(4) 0.108 Uiso 1 1 d D 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
Sn1 C7 2.127(3) . ?
Sn1 C1 2.135(3) . ?
Sn1 C13 2.141(3) . ?
Sn1 O1 2.167(2) . ?
Sn1 O3 2.332(2) 2_646 ?
C1 C2 1.375(4) . ?
C1 C6 1.390(4) . ?
C2 C3 1.391(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.374(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.390(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.356(5) . ?
C7 C12 1.362(5) . ?
C8 C9 1.393(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.344(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.347(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(6) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.369(5) . ?
C13 C14 1.373(5) . ?
C14 C15 1.371(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.376(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.342(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O2 1.224(4) . ?
C19 O1 1.277(4) . ?
C19 C20 1.499(4) . ?
C20 C21 1.386(4) . ?
C20 C25 1.390(4) . ?
C21 C22 1.378(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.378(5) . ?
C22 H22 0.9300 . ?
C23 C24 1.371(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.392(4) . ?
C24 H24 0.9300 . ?
C25 N1 1.429(4) . ?
C26 C27 1.368(4) . ?
C26 C31 1.409(4) . ?
C26 N2 1.416(4) . ?
C27 C28 1.393(4) . ?
C27 H27 0.9300 . ?
C28 C32 1.425(4) . ?
C28 C29 1.427(4) . ?
C29 O3 1.298(4) . ?
C29 C30 1.414(4) . ?
C30 C31 1.361(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 N3 1.283(4) . ?
C32 H32 0.9300 . ?
C33 N3 1.478(4) . ?
C33 C34 1.504(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 O4 1.407(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
N1 N2 1.243(3) . ?
N3 H3N 0.88(4) . ?
O4 H4A 0.86(2) . ?

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
C7 Sn1 C1 129.82(12) . . ?
C7 Sn1 C13 117.08(12) . . ?
C1 Sn1 C13 112.30(12) . . ?
C7 Sn1 O1 95.39(10) . . ?
C1 Sn1 O1 93.31(10) . . ?
C13 Sn1 O1 89.60(11) . . ?
C7 Sn1 O3 80.45(9) . 2_646 ?
C1 Sn1 O3 89.74(10) . 2_646 ?
C13 Sn1 O3 91.89(10) . 2_646 ?
O1 Sn1 O3 175.82(8) . 2_646 ?
C2 C1 C6 117.9(3) . . ?
C2 C1 Sn1 123.2(2) . . ?
C6 C1 Sn1 118.9(2) . . ?
C1 C2 C3 121.2(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 119.8(3) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 121.2(3) . . ?
C5 C6 H6 119.4 . . ?
C1 C6 H6 119.4 . . ?
C8 C7 C12 117.6(4) . . ?
C8 C7 Sn1 123.1(3) . . ?
C12 C7 Sn1 119.3(3) . . ?
C7 C8 C9 121.3(4) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 121.0(4) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 118.0(4) . . ?
C9 C10 H10 121.0 . . ?
C11 C10 H10 121.0 . . ?
C10 C11 C12 121.7(4) . . ?
C10 C11 H11 119.1 . . ?
C12 C11 H11 119.1 . . ?
C7 C12 C11 120.3(4) . . ?
C7 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C18 C13 C14 116.9(3) . . ?
C18 C13 Sn1 122.4(3) . . ?
C14 C13 Sn1 120.7(3) . . ?
C15 C14 C13 121.4(5) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
C14 C15 C16 120.5(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 119.1(5) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 120.2(5) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 121.9(4) . . ?
C13 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
O2 C19 O1 126.0(3) . . ?
O2 C19 C20 120.1(3) . . ?
O1 C19 C20 113.9(3) . . ?
C21 C20 C25 119.3(3) . . ?
C21 C20 C19 119.9(3) . . ?
C25 C20 C19 120.7(3) . . ?
C22 C21 C20 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 120.2(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C20 C25 C24 119.8(3) . . ?
C20 C25 N1 115.6(3) . . ?
C24 C25 N1 124.6(3) . . ?
C27 C26 C31 118.6(3) . . ?
C27 C26 N2 115.9(3) . . ?
C31 C26 N2 125.5(3) . . ?
C26 C27 C28 122.3(3) . . ?
C26 C27 H27 118.9 . . ?
C28 C27 H27 118.9 . . ?
C27 C28 C32 118.3(3) . . ?
C27 C28 C29 119.5(3) . . ?
C32 C28 C29 122.2(3) . . ?
O3 C29 C30 123.4(3) . . ?
O3 C29 C28 119.6(3) . . ?
C30 C29 C28 117.0(3) . . ?
C31 C30 C29 122.1(3) . . ?
C31 C30 H30 118.9 . . ?
C29 C30 H30 118.9 . . ?
C30 C31 C26 120.5(3) . . ?
C30 C31 H31 119.7 . . ?
C26 C31 H31 119.7 . . ?
N3 C32 C28 125.9(3) . . ?
N3 C32 H32 117.1 . . ?
C28 C32 H32 117.1 . . ?
N3 C33 C34 111.4(3) . . ?
N3 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
N3 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
O4 C34 C33 108.3(3) . . ?
O4 C34 H34A 110.0 . . ?
C33 C34 H34A 110.0 . . ?
O4 C34 H34B 110.0 . . ?
C33 C34 H34B 110.0 . . ?
H34A C34 H34B 108.4 . . ?
N2 N1 C25 113.5(2) . . ?
N1 N2 C26 115.1(2) . . ?
C32 N3 C33 123.4(3) . . ?
C32 N3 H3N 115(3) . . ?
C33 N3 H3N 121(3) . . ?
C19 O1 Sn1 119.04(19) . . ?
C29 O3 Sn1 137.80(19) . 2_656 ?
C34 O4 H4A 111(4) . . ?

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
C6 C1 C2 C3 -0.2(5) . . . . ?
Sn1 C1 C2 C3 -177.9(3) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C2 C3 C4 C5 -0.1(6) . . . . ?
C3 C4 C5 C6 0.6(6) . . . . ?
C4 C5 C6 C1 -0.9(6) . . . . ?
C2 C1 C6 C5 0.7(5) . . . . ?
Sn1 C1 C6 C5 178.5(3) . . . . ?
C12 C7 C8 C9 -2.7(7) . . . . ?
Sn1 C7 C8 C9 178.9(4) . . . . ?
C7 C8 C9 C10 0.5(9) . . . . ?
C8 C9 C10 C11 2.2(9) . . . . ?
C9 C10 C11 C12 -2.6(9) . . . . ?
C8 C7 C12 C11 2.3(7) . . . . ?
Sn1 C7 C12 C11 -179.3(4) . . . . ?
C10 C11 C12 C7 0.4(9) . . . . ?
C18 C13 C14 C15 0.4(8) . . . . ?
Sn1 C13 C14 C15 -179.9(5) . . . . ?
C13 C14 C15 C16 -0.2(10) . . . . ?
C14 C15 C16 C17 -0.8(11) . . . . ?
C15 C16 C17 C18 1.6(10) . . . . ?
C14 C13 C18 C17 0.3(7) . . . . ?
Sn1 C13 C18 C17 -179.3(4) . . . . ?
C16 C17 C18 C13 -1.4(9) . . . . ?
O2 C19 C20 C21 -87.9(4) . . . . ?
O1 C19 C20 C21 88.7(4) . . . . ?
O2 C19 C20 C25 90.4(4) . . . . ?
O1 C19 C20 C25 -93.0(4) . . . . ?
C25 C20 C21 C22 0.0(6) . . . . ?
C19 C20 C21 C22 178.3(4) . . . . ?
C20 C21 C22 C23 -0.4(7) . . . . ?
C21 C22 C23 C24 0.4(7) . . . . ?
C22 C23 C24 C25 0.0(7) . . . . ?
C21 C20 C25 C24 0.4(5) . . . . ?
C19 C20 C25 C24 -177.9(3) . . . . ?
C21 C20 C25 N1 179.4(3) . . . . ?
C19 C20 C25 N1 1.1(4) . . . . ?
C23 C24 C25 C20 -0.4(6) . . . . ?
C23 C24 C25 N1 -179.3(4) . . . . ?
C31 C26 C27 C28 0.1(5) . . . . ?
N2 C26 C27 C28 178.2(3) . . . . ?
C26 C27 C28 C32 178.5(3) . . . . ?
C26 C27 C28 C29 -1.7(5) . . . . ?
C27 C28 C29 O3 -177.1(3) . . . . ?
C32 C28 C29 O3 2.6(5) . . . . ?
C27 C28 C29 C30 2.0(4) . . . . ?
C32 C28 C29 C30 -178.2(3) . . . . ?
O3 C29 C30 C31 178.3(3) . . . . ?
C28 C29 C30 C31 -0.9(5) . . . . ?
C29 C30 C31 C26 -0.7(6) . . . . ?
C27 C26 C31 C30 1.1(5) . . . . ?
N2 C26 C31 C30 -176.7(3) . . . . ?
C27 C28 C32 N3 174.5(3) . . . . ?
C29 C28 C32 N3 -5.3(5) . . . . ?
N3 C33 C34 O4 -69.9(4) . . . . ?
C20 C25 N1 N2 170.9(3) . . . . ?
C24 C25 N1 N2 -10.1(5) . . . . ?
C25 N1 N2 C26 178.4(3) . . . . ?
C27 C26 N2 N1 176.8(3) . . . . ?
C31 C26 N2 N1 -5.3(5) . . . . ?
C28 C32 N3 C33 -175.1(3) . . . . ?
C34 C33 N3 C32 67.1(5) . . . . ?
O2 C19 O1 Sn1 4.7(4) . . . . ?
C20 C19 O1 Sn1 -171.61(19) . . . . ?
C30 C29 O3 Sn1 15.2(5) . . . 2_656 ?
C28 C29 O3 Sn1 -165.7(2) . . . 2_656 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C32 H32 O4 0.93 2.45 2.932(4) 112.0 . yes
N3 H3N O3 0.88(4) 1.98(4) 2.671(4) 134(3) . yes
O4 H4A O2 0.86(2) 2.05(3) 2.872(4) 159(5) 2_556 yes

_refine_diff_density_max         1.014
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.061

####################################################################### 
# 
# 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_L12H-OP
_database_code_depnum_ccdc_archive 'CCDC 2483978'
loop_
_audit_author_name
_audit_author_address
Sudhadevi
;SAIF, IIT Madras, CHENNAI
India
;
_audit_update_record             
;
2025-08-31 deposited with the CCDC.	2026-03-09 downloaded from the CCDC.
;
_audit_creation_date             2024-09-17
_audit_creation_method           
;
Olex2 1.5-dev
(compiled 2024.09.12 svn.r2332d2e9 for OlexSys, GUI svn.r6697)
;
_chemical_formula_moiety         'C16 H15 N3 O4'
_chemical_formula_sum            'C16 H15 N3 O4'
_chemical_formula_weight         313.315
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
C 0.00313 0.00162 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
N 0.00612 0.00332 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.01085 0.00610 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           ' P 2ac 2ab'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x+1/2,-y+1/2,-z
3 -x,y+1/2,-z+1/2
4 -x+1/2,-y,z+1/2

_symmetry_Int_Tables_number      19
_cell_length_a                   4.3533(3)
_cell_length_b                   12.7658(9)
_cell_length_c                   26.8421(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1491.71(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5265
_cell_measurement_temperature    298.00
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      3.04
_exptl_absorpt_coefficient_mu    0.102
_exptl_absorpt_correction_T_max  0.9705
_exptl_absorpt_correction_T_min  0.7495
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0950 before and 0.0758 after correction.
The Ratio of minimum to maximum transmission is 0.7723.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       needle
_exptl_crystal_F_000             656.484
_exptl_crystal_size_max          0.587
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.035
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0480
_diffrn_reflns_Laue_measured_fraction_full 0.9956
_diffrn_reflns_Laue_measured_fraction_max 0.9956
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            21625
_diffrn_reflns_point_group_measured_fraction_full 0.9973
_diffrn_reflns_point_group_measured_fraction_max 0.9973
_diffrn_reflns_theta_full        24.9993
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.28
_diffrn_ambient_temperature      298.00
_diffrn_measured_fraction_theta_full 0.9956
_diffrn_measured_fraction_theta_max 0.9956
_diffrn_measurement_device_type  
'Bruker D8 VENTURE diffractometer equipped with PHOTON II detector'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         1.000
_reflns_limit_h_max              5
_reflns_limit_h_min              -5
_reflns_limit_k_max              15
_reflns_limit_k_min              -14
_reflns_limit_l_max              31
_reflns_limit_l_min              -31
_reflns_number_gt                2308
_reflns_number_total             2614
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-dev (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5-dev (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5-dev (Bourhis et al., 2015)'
_refine_diff_density_max         0.2684
_refine_diff_density_min         -0.2965
_refine_diff_density_rms         0.0674
_refine_ls_abs_structure_details 
'Hooft, R.W.W., Straver, L.H., Spek, A.L. (2010). J. Appl. Cryst., 43, 665-668.'
_refine_ls_abs_structure_Flack   0.0(9)
_refine_ls_d_res_high            0.8409
_refine_ls_d_res_low             6.2097
_refine_ls_goodness_of_fit_ref   1.0860
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    27
_refine_ls_number_parameters     213
_refine_ls_number_reflns         2614
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0711
_refine_ls_restrained_S_all      1.0860
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0446P)²+1.7308P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1509
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H29 of O37, All C(H,H) groups
 At 1.5 times of:
  H37 of O37, H4 of O4
2.a Secondary CH2 refined with riding coordinates:
 C30(H30a,H30b), C34(H34a,H34b)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C9(H9), C10(H10), C13(H13), C18(H18), C19(H19), C22(H22), C25(H25)
2.c Idealised tetrahedral OH refined as rotating group:
 O4(H4), O37(H37)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
_atom_site_disorder_group
C2 C 0.8458(11) 0.0967(4) 0.14377(16) 0.0510(11) Uani 1.000000 . -1
C3 C 0.7083(10) 0.1989(3) 0.12652(14) 0.0429(10) Uani 1.000000 . -1
O4 O 0.7493(9) 0.0579(2) 0.18665(12) 0.0665(10) Uani 1.000000 . -1
H4 H 0.629(11) 0.099(2) 0.1996(11) 0.0997(14) Uiso 1.000000 GR -1
O5 O 1.0391(9) 0.0507(3) 0.12050(13) 0.0750(11) Uani 1.000000 . -1
C6 C 0.7952(12) 0.2331(4) 0.07931(16) 0.0587(13) Uani 1.000000 . -1
H6 H 0.9274(12) 0.1919(4) 0.06037(16) 0.0704(16) Uiso 1.000000 R -1
C7 C 0.5053(10) 0.2609(3) 0.15428(13) 0.0386(9) Uani 1.000000 . -1
C9 C 0.6901(13) 0.3261(4) 0.06010(16) 0.0635(14) Uani 1.000000 . -1
H9 H 0.7478(13) 0.3473(4) 0.02830(16) 0.0763(17) Uiso 1.000000 R -1
C10 C 0.4044(11) 0.3560(3) 0.13509(15) 0.0499(11) Uani 1.000000 . -1
H10 H 0.2736(11) 0.3981(3) 0.15376(15) 0.0599(14) Uiso 1.000000 R -1
N11 N 0.4104(8) 0.2201(2) 0.20143(11) 0.0376(8) Uani 1.000000 . -1
C13 C 0.4974(12) 0.3877(4) 0.08866(16) 0.0568(12) Uani 1.000000 . -1
H13 H 0.4298(12) 0.4517(4) 0.07621(16) 0.0681(15) Uiso 1.000000 R -1
N15 N 0.2221(8) 0.2759(2) 0.22518(11) 0.0373(8) Uani 1.000000 . -1
C17 C 0.1272(9) 0.2341(3) 0.27135(13) 0.0372(9) Uani 1.000000 . -1
C18 C -0.0670(9) 0.2962(3) 0.29852(14) 0.0366(9) Uani 1.000000 . -1
H18 H -0.1310(9) 0.3600(3) 0.28547(14) 0.0439(11) Uiso 1.000000 R -1
C19 C 0.2189(10) 0.1358(3) 0.29103(14) 0.0446(10) Uani 1.000000 . -1
H19 H 0.3459(10) 0.0925(3) 0.27223(14) 0.0535(12) Uiso 1.000000 R -1
C21 C -0.1717(9) 0.2648(3) 0.34607(13) 0.0321(8) Uani 1.000000 . -1
C22 C 0.1258(10) 0.1039(3) 0.33634(15) 0.0468(11) Uani 1.000000 . -1
H22 H 0.1904(10) 0.0391(3) 0.34816(15) 0.0562(13) Uiso 1.000000 R -1
C24 C -0.0688(9) 0.1666(3) 0.36665(14) 0.0382(9) Uani 1.000000 . -1
C25 C -0.3773(8) 0.3305(3) 0.37310(14) 0.0350(9) Uani 1.000000 . -1
H25 H -0.4443(8) 0.3924(3) 0.35842(14) 0.0419(10) Uiso 1.000000 R -1
O27 O -0.1531(7) 0.1376(2) 0.41003(10) 0.0535(8) Uani 1.000000 . -1
N29 N -0.4745(7) 0.3072(3) 0.41730(11) 0.0384(8) Uani 1.000000 . -1
C30 C -0.6770(10) 0.3731(3) 0.44714(15) 0.0476(11) Uani 1.000000 . -1
H30a H -0.8235(10) 0.4075(3) 0.42536(15) 0.0572(13) Uiso 1.000000 R -1
H30b H -0.7914(10) 0.3294(3) 0.47013(15) 0.0572(13) Uiso 1.000000 R -1
C34 C -0.5055(10) 0.4540(4) 0.47583(14) 0.0479(11) Uani 1.000000 . -1
H34a H -0.3973(10) 0.4992(4) 0.45268(14) 0.0574(13) Uiso 1.000000 R -1
H34b H -0.6510(10) 0.4969(4) 0.49407(14) 0.0574(13) Uiso 1.000000 R -1
O37 O -0.2929(7) 0.4111(3) 0.50957(10) 0.0668(10) Uani 1.000000 . -1
H37 H -0.3852(7) 0.382(4) 0.5323(12) 0.1002(15) Uiso 1.000000 GR -1
H29 H -0.381(13) 0.243(4) 0.4274(18) 0.0802(12) Uiso 1.000000 R -1


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
C2 C3 1.508(6) . ?
C2 O4 1.322(5) . ?
C2 O5 1.201(5) . ?
C3 C6 1.392(6) . ?
C3 C7 1.401(6) . ?
O4 H4 0.8200 . ?
C6 H6 0.9300 . ?
C6 C9 1.373(7) . ?
C7 C10 1.390(6) . ?
C7 N11 1.429(5) . ?
C9 H9 0.9300 . ?
C9 C13 1.382(7) . ?
C10 H10 0.9300 . ?
C10 C13 1.372(6) . ?
N11 N15 1.259(4) . ?
C13 H13 0.9300 . ?
N15 C17 1.411(5) . ?
C17 C18 1.369(5) . ?
C17 C19 1.419(5) . ?
C18 H18 0.9300 . ?
C18 C21 1.413(5) . ?
C19 H19 0.9300 . ?
C19 C22 1.345(5) . ?
C21 C24 1.441(5) . ?
C21 C25 1.425(5) . ?
C22 H22 0.9300 . ?
C22 C24 1.422(6) . ?
C24 O27 1.276(4) . ?
C25 H25 0.9300 . ?
C25 N29 1.294(5) . ?
N29 C30 1.458(5) . ?
N29 H29 0.96(5) . ?
C30 H30a 0.9700 . ?
C30 H30b 0.9700 . ?
C30 C34 1.489(6) . ?
C34 H34a 0.9700 . ?
C34 H34b 0.9700 . ?
C34 O37 1.406(5) . ?
O37 H37 0.8200 . ?

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
O4 C2 C3 117.7(4) . . ?
O5 C2 C3 122.7(4) . . ?
O5 C2 O4 119.5(5) . . ?
C6 C3 C2 116.3(4) . . ?
C7 C3 C2 125.1(4) . . ?
C7 C3 C6 118.6(4) . . ?
H4 O4 C2 109.5 . . ?
H6 C6 C3 119.3(3) . . ?
C9 C6 C3 121.5(5) . . ?
C9 C6 H6 119.3(3) . . ?
C10 C7 C3 119.7(4) . . ?
N11 C7 C3 116.6(4) . . ?
N11 C7 C10 123.7(4) . . ?
H9 C9 C6 120.4(3) . . ?
C13 C9 C6 119.1(4) . . ?
C13 C9 H9 120.4(3) . . ?
H10 C10 C7 119.9(2) . . ?
C13 C10 C7 120.1(5) . . ?
C13 C10 H10 119.9(3) . . ?
N15 N11 C7 115.5(3) . . ?
C10 C13 C9 121.0(5) . . ?
H13 C13 C9 119.5(3) . . ?
H13 C13 C10 119.5(3) . . ?
C17 N15 N11 114.9(3) . . ?
C18 C17 N15 115.5(3) . . ?
C19 C17 N15 125.4(3) . . ?
C19 C17 C18 119.2(3) . . ?
H18 C18 C17 119.5(2) . . ?
C21 C18 C17 121.1(4) . . ?
C21 C18 H18 119.5(2) . . ?
H19 C19 C17 119.4(2) . . ?
C22 C19 C17 121.3(4) . . ?
C22 C19 H19 119.4(3) . . ?
C24 C21 C18 119.5(3) . . ?
C25 C21 C18 119.7(3) . . ?
C25 C21 C24 120.8(3) . . ?
H22 C22 C19 119.1(3) . . ?
C24 C22 C19 121.8(4) . . ?
C24 C22 H22 119.1(2) . . ?
C22 C24 C21 117.1(3) . . ?
O27 C24 C21 120.9(4) . . ?
O27 C24 C22 122.0(4) . . ?
H25 C25 C21 118.8(2) . . ?
N29 C25 C21 122.5(3) . . ?
N29 C25 H25 118.8(2) . . ?
C30 N29 C25 124.7(3) . . ?
H29 N29 C25 109(3) . . ?
H29 N29 C30 127(3) . . ?
H30a C30 N29 109.1(2) . . ?
H30b C30 N29 109.1(2) . . ?
H30b C30 H30a 107.9 . . ?
C34 C30 N29 112.4(3) . . ?
C34 C30 H30a 109.1(2) . . ?
C34 C30 H30b 109.1(2) . . ?
H34a C34 C30 108.9(2) . . ?
H34b C34 C30 108.9(2) . . ?
H34b C34 H34a 107.8 . . ?
O37 C34 C30 113.2(4) . . ?
O37 C34 H34a 108.9(2) . . ?
O37 C34 H34b 108.9(2) . . ?
H37 O37 C34 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
C2 C3 C6 C9 -178.5(4) . . . . ?
C2 C3 C7 C10 177.2(4) . . . . ?
C2 C3 C7 N11 -3.6(4) . . . . ?
C3 C6 C9 C13 1.0(5) . . . . ?
C3 C7 C10 C13 1.6(4) . . . . ?
C3 C7 N11 N15 -178.3(3) . . . . ?
C6 C9 C13 C10 -1.7(6) . . . . ?
C7 C10 C13 C9 0.4(5) . . . . ?
C7 N11 N15 C17 179.2(3) . . . . ?
N11 N15 C17 C18 177.2(3) . . . . ?
N11 N15 C17 C19 -2.1(4) . . . . ?
N15 C17 C18 C21 -178.1(3) . . . . ?
N15 C17 C19 C22 177.5(4) . . . . ?
C17 C18 C21 C24 1.0(4) . . . . ?
C17 C18 C21 C25 -179.0(3) . . . . ?
C17 C19 C22 C24 0.1(5) . . . . ?
C18 C21 C24 C22 -2.6(4) . . . . ?
C18 C21 C24 O27 178.1(3) . . . . ?
C18 C21 C25 N29 -178.1(3) . . . . ?
C19 C22 C24 C21 2.1(5) . . . . ?
C19 C22 C24 O27 -178.7(4) . . . . ?
C21 C25 N29 C30 178.0(3) . . . . ?
C25 N29 C30 C34 -85.1(4) . . . . ?
N29 C30 C34 O37 -60.5(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
