# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# 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. 
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data_nd_3_68_0m_a
_audit_block_doi                 10.5517/ccdc.csd.cc2kw05n
_database_code_depnum_ccdc_archive 'CCDC 2379441'
loop_
_audit_author_name
_audit_author_address
'Susanta Adhikari'
;University of Calcutta
India
;
_audit_update_record             
;
2024-08-23 deposited with the CCDC.	2025-03-28 downloaded from the CCDC.
;
_audit_creation_date             2024-07-29
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H30 N4 O4'
_chemical_formula_sum            'C33 H30 N4 O4'
_chemical_formula_weight         546.61
_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 0.0181 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'

_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                   7.2081(14)
_cell_length_b                   10.733(2)
_cell_length_c                   18.339(4)
_cell_angle_alpha                95.812(7)
_cell_angle_beta                 91.348(6)
_cell_angle_gamma                93.311(6)
_cell_volume                     1408.5(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9372
_cell_measurement_temperature    300.00
_cell_measurement_theta_max      64.90
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.903
_shelx_estimated_absorpt_T_min   0.862
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.5835
_exptl_absorpt_correction_T_min  0.4954
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1186 before and 0.0626 after correction.
The Ratio of minimum to maximum transmission is 0.8490.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47723
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        65.100
_diffrn_reflns_theta_max         65.100
_diffrn_reflns_theta_min         2.423
_diffrn_ambient_temperature      300.00
_diffrn_detector                 'CPAD area detector'
_diffrn_detector_area_resol_mean 7.407
_diffrn_detector_type            'Bruker Photon III'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    '0.5 mm double-pinhole'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_type              'Incoatec I\ms Diamond'
_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                4387
_reflns_number_total             4801
_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       'Bruker SAINT V8.38A (Bruker AXS)'
_computing_data_collection       'Bruker APEX3 ver.2018.7-2(Bruker AXS)'
_computing_data_reduction        'Bruker SAINT V8.38A (Bruker AXS)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3-alpha (Bourhis et al., 2015)'
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.049
_refine_ls_extinction_coef       0.0052(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         4801
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0491
_refine_ls_restrained_S_all      1.045
_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)+(0.0806P)²+0.2762P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1362
_refine_ls_wR_factor_ref         0.1386
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C32) = Uanis(C32A)
Uanis(C33) = Uanis(C33A)
3. Others
 Sof(C32)=Sof(H32C)=Sof(H32D)=Sof(C33)=Sof(H33D)=Sof(H33E)=Sof(H33F)=1-FVAR(1)
 Sof(C32A)=Sof(H32A)=Sof(H32B)=Sof(C33A)=Sof(H33A)=Sof(H33B)=Sof(H33C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C30(H30A,H30B), C32A(H32A,H32B), C32(H32C,H32D)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C18(H18), C19(H19), C20(H20), C21(H21),
 C24(H24), C25(H25), C27(H27), C28(H28)
4.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33A(H33A,H33B,
 H33C), C33(H33D,H33E,H33F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O1 O 0.63972(15) 0.11141(11) 0.17359(7) 0.0619(3) Uani 1 1 d . . . . .
O2 O 0.81148(16) 0.25338(13) 0.24354(7) 0.0663(3) Uani 1 1 d . . . . .
O3 O 0.6908(2) 0.47325(14) 0.17158(7) 0.0759(4) Uani 1 1 d . . . . .
O4 O 0.91757(17) 0.53393(14) 0.25574(7) 0.0706(4) Uani 1 1 d . . . . .
N1 N 0.36154(17) 0.38078(12) 0.35122(7) 0.0518(3) Uani 1 1 d . . . . .
N2 N 0.48157(16) 0.58616(12) 0.40193(7) 0.0471(3) Uani 1 1 d . . . . .
N3 N 0.23839(17) 0.49121(12) 0.45597(7) 0.0526(3) Uani 1 1 d . . . . .
N4 N 0.3131(3) -0.2186(2) 0.02179(13) 0.1000(7) Uani 1 1 d . . . . .
C1 C 0.3114(3) -0.11505(19) 0.07171(12) 0.0745(6) Uani 1 1 d . . . . .
C2 C 0.1419(3) -0.0690(2) 0.09848(13) 0.0793(6) Uani 1 1 d . . . . .
H2 H 0.029582 -0.110899 0.082340 0.095 Uiso 1 1 calc R U . . .
C3 C 0.1416(3) 0.03567(19) 0.14749(11) 0.0690(5) Uani 1 1 d . . . . .
H3 H 0.028484 0.063723 0.163648 0.083 Uiso 1 1 calc R U . . .
C4 C 0.3056(2) 0.10175(16) 0.17403(9) 0.0567(4) Uani 1 1 d . . . . .
C5 C 0.4715(2) 0.05398(16) 0.14872(10) 0.0571(4) Uani 1 1 d . . . . .
C6 C 0.4777(3) -0.04969(18) 0.09874(11) 0.0680(5) Uani 1 1 d . . . . .
H6 H 0.591495 -0.076713 0.082755 0.082 Uiso 1 1 calc R U . . .
C7 C 0.3177(2) 0.21224(15) 0.22381(9) 0.0544(4) Uani 1 1 d . . . . .
H7 H 0.208621 0.245158 0.241121 0.065 Uiso 1 1 calc R U . . .
C8 C 0.4827(2) 0.27136(15) 0.24694(9) 0.0521(4) Uani 1 1 d . . . . .
C9 C 0.6551(2) 0.21760(16) 0.22350(9) 0.0549(4) Uani 1 1 d . . . . .
C10 C 0.4882(2) 0.38468(15) 0.30085(9) 0.0502(4) Uani 1 1 d . . . . .
C11 C 0.6186(2) 0.48978(15) 0.29769(9) 0.0505(4) Uani 1 1 d . . . . .
C12 C 0.6147(2) 0.59118(15) 0.34989(8) 0.0483(4) Uani 1 1 d . . . . .
C13 C 0.7446(2) 0.49653(16) 0.23457(10) 0.0586(4) Uani 1 1 d . . . . .
C14 C 1.0495(4) 0.5536(3) 0.19951(15) 0.1131(10) Uani 1 1 d . . . . .
H14A H 1.103114 0.475002 0.183376 0.136 Uiso 1 1 calc R U . . .
H14B H 0.986649 0.582726 0.157647 0.136 Uiso 1 1 calc R U . . .
C15 C 1.1939(3) 0.6445(3) 0.22727(16) 0.1053(9) Uani 1 1 d . . . . .
H15A H 1.289858 0.648270 0.191995 0.158 Uiso 1 1 calc R U . . .
H15B H 1.245189 0.620756 0.272274 0.158 Uiso 1 1 calc R U . . .
H15C H 1.143462 0.725272 0.236149 0.158 Uiso 1 1 calc R U . . .
C16 C 0.3555(2) 0.47996(14) 0.40234(9) 0.0479(3) Uani 1 1 d . . . . .
C17 C 0.2843(2) 0.60808(15) 0.49265(8) 0.0496(4) Uani 1 1 d . . . . .
C18 C 0.2011(2) 0.66623(17) 0.55427(9) 0.0565(4) Uani 1 1 d . . . . .
H18 H 0.103257 0.625908 0.576516 0.068 Uiso 1 1 calc R U . . .
C19 C 0.2685(2) 0.78451(18) 0.58071(10) 0.0613(4) Uani 1 1 d . . . . .
H19 H 0.215654 0.824591 0.621801 0.074 Uiso 1 1 calc R U . . .
C20 C 0.4150(2) 0.84674(18) 0.54753(10) 0.0634(4) Uani 1 1 d . . . . .
H20 H 0.455294 0.927622 0.566601 0.076 Uiso 1 1 calc R U . . .
C21 C 0.5006(2) 0.79139(16) 0.48757(10) 0.0580(4) Uani 1 1 d . . . . .
H21 H 0.598649 0.832522 0.465900 0.070 Uiso 1 1 calc R U . . .
C22 C 0.4338(2) 0.67086(15) 0.46078(8) 0.0481(4) Uani 1 1 d . . . . .
C23 C 0.7406(2) 0.70588(15) 0.35288(9) 0.0502(4) Uani 1 1 d . . . . .
C24 C 0.7165(2) 0.79568(17) 0.30516(10) 0.0583(4) Uani 1 1 d . . . . .
H24 H 0.618800 0.785250 0.270653 0.070 Uiso 1 1 calc R U . . .
C25 C 0.8378(3) 0.90134(17) 0.30859(10) 0.0642(5) Uani 1 1 d . . . . .
H25 H 0.819833 0.961544 0.276453 0.077 Uiso 1 1 calc R U . . .
C26 C 0.9849(2) 0.91867(17) 0.35894(10) 0.0621(4) Uani 1 1 d . . . . .
C27 C 1.0056(2) 0.82838(18) 0.40689(11) 0.0647(5) Uani 1 1 d . . . . .
H27 H 1.103086 0.838955 0.441507 0.078 Uiso 1 1 calc R U . . .
C28 C 0.8855(2) 0.72324(17) 0.40467(10) 0.0599(4) Uani 1 1 d . . . . .
H28 H 0.901677 0.664246 0.437730 0.072 Uiso 1 1 calc R U . . .
C29 C 1.1219(3) 1.0310(2) 0.36145(15) 0.0900(7) Uani 1 1 d . . . . .
H29A H 1.238587 1.004772 0.343023 0.135 Uiso 1 1 calc R U . . .
H29B H 1.139712 1.068137 0.411160 0.135 Uiso 1 1 calc R U . . .
H29C H 1.074652 1.091388 0.331756 0.135 Uiso 1 1 calc R U . . .
C30 C 0.4885(3) -0.2667(2) -0.00461(13) 0.0877(7) Uani 1 1 d . . . . .
H30A H 0.574133 -0.197076 -0.013295 0.105 Uiso 1 1 calc R U . . .
H30B H 0.465468 -0.318809 -0.050686 0.105 Uiso 1 1 calc R U . . .
C31 C 0.5737(4) -0.3421(3) 0.05033(16) 0.1050(8) Uani 1 1 d . . . . .
H31A H 0.683102 -0.378051 0.030610 0.157 Uiso 1 1 calc R U . . .
H31B H 0.485956 -0.407908 0.061178 0.157 Uiso 1 1 calc R U . . .
H31C H 0.606809 -0.288651 0.094453 0.157 Uiso 1 1 calc R U . . .
C32A C 0.1622(12) -0.2489(7) -0.0338(4) 0.0780(8) Uani 0.313(4) 1 d . . P A 1
H32A H 0.081958 -0.179862 -0.036211 0.094 Uiso 0.313(4) 1 calc R U P A 1
H32B H 0.210108 -0.271938 -0.082011 0.094 Uiso 0.313(4) 1 calc R U P A 1
C33A C 0.0665(14) -0.3563(11) -0.0043(5) 0.0994(11) Uani 0.313(4) 1 d . . P A 1
H33A H -0.035269 -0.388558 -0.036872 0.149 Uiso 0.313(4) 1 calc R U P A 1
H33B H 0.019973 -0.330017 0.043030 0.149 Uiso 0.313(4) 1 calc R U P A 1
H33C H 0.151943 -0.420648 0.000113 0.149 Uiso 0.313(4) 1 calc R U P A 1
C32 C 0.1388(5) -0.3066(3) 0.0089(2) 0.0780(8) Uani 0.687(4) 1 d . . P A 2
H32C H 0.172470 -0.392382 -0.002943 0.094 Uiso 0.687(4) 1 calc R U P A 2
H32D H 0.065003 -0.303023 0.052546 0.094 Uiso 0.687(4) 1 calc R U P A 2
C33 C 0.0292(6) -0.2633(4) -0.0546(2) 0.0994(11) Uani 0.687(4) 1 d . . P A 2
H33D H 0.104762 -0.265348 -0.097079 0.149 Uiso 0.687(4) 1 calc R U P A 2
H33E H -0.006085 -0.179215 -0.041705 0.149 Uiso 0.687(4) 1 calc R U P A 2
H33F H -0.080330 -0.317988 -0.065196 0.149 Uiso 0.687(4) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C5 1.374(2) . ?
O1 C9 1.385(2) . ?
O2 C9 1.206(2) . ?
O3 C13 1.207(2) . ?
O4 C13 1.324(2) . ?
O4 C14 1.442(2) . ?
N1 C10 1.316(2) . ?
N1 C16 1.349(2) . ?
N2 C12 1.3719(19) . ?
N2 C16 1.4167(19) . ?
N2 C22 1.4017(19) . ?
N3 C16 1.312(2) . ?
N3 C17 1.381(2) . ?
N4 C1 1.367(3) . ?
N4 C30 1.467(3) . ?
N4 C32A 1.472(8) . ?
N4 C32 1.527(4) . ?
C1 C2 1.424(3) . ?
C1 C6 1.406(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.394(2) . ?
C4 C5 1.399(2) . ?
C4 C7 1.419(2) . ?
C5 C6 1.372(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C7 C8 1.353(2) . ?
C8 C9 1.456(2) . ?
C8 C10 1.486(2) . ?
C10 C11 1.433(2) . ?
C11 C12 1.377(2) . ?
C11 C13 1.493(2) . ?
C12 C23 1.482(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C15 1.432(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 C18 1.400(2) . ?
C17 C22 1.408(2) . ?
C18 H18 0.9300 . ?
C18 C19 1.370(3) . ?
C19 H19 0.9300 . ?
C19 C20 1.401(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.373(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.391(2) . ?
C23 C24 1.381(2) . ?
C23 C28 1.387(2) . ?
C24 H24 0.9300 . ?
C24 C25 1.387(2) . ?
C25 H25 0.9300 . ?
C25 C26 1.381(3) . ?
C26 C27 1.385(3) . ?
C26 C29 1.510(3) . ?
C27 H27 0.9300 . ?
C27 C28 1.378(2) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.497(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32A H32A 0.9700 . ?
C32A H32B 0.9700 . ?
C32A C33A 1.466(14) . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
C32 H32C 0.9700 . ?
C32 H32D 0.9700 . ?
C32 C33 1.518(6) . ?
C33 H33D 0.9600 . ?
C33 H33E 0.9600 . ?
C33 H33F 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
C5 O1 C9 122.88(12) . . ?
C13 O4 C14 117.70(17) . . ?
C10 N1 C16 118.34(13) . . ?
C12 N2 C16 121.15(13) . . ?
C12 N2 C22 132.98(13) . . ?
C22 N2 C16 105.87(12) . . ?
C16 N3 C17 104.86(13) . . ?
C1 N4 C30 121.17(19) . . ?
C1 N4 C32A 121.3(3) . . ?
C1 N4 C32 119.6(2) . . ?
C30 N4 C32A 111.0(3) . . ?
C30 N4 C32 117.1(2) . . ?
N4 C1 C2 121.49(19) . . ?
N4 C1 C6 121.21(18) . . ?
C6 C1 C2 117.30(17) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.06(18) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 H3 119.0 . . ?
C2 C3 C4 122.04(17) . . ?
C4 C3 H3 119.0 . . ?
C3 C4 C5 116.43(16) . . ?
C3 C4 C7 125.70(15) . . ?
C5 C4 C7 117.87(16) . . ?
O1 C5 C4 120.25(15) . . ?
C6 C5 O1 116.46(15) . . ?
C6 C5 C4 123.29(17) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 C1 119.86(17) . . ?
C5 C6 H6 120.1 . . ?
C4 C7 H7 118.9 . . ?
C8 C7 C4 122.20(15) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C9 119.68(15) . . ?
C7 C8 C10 120.14(14) . . ?
C9 C8 C10 119.99(14) . . ?
O1 C9 C8 116.96(14) . . ?
O2 C9 O1 115.48(14) . . ?
O2 C9 C8 127.55(16) . . ?
N1 C10 C8 114.19(14) . . ?
N1 C10 C11 122.92(14) . . ?
C11 C10 C8 122.88(14) . . ?
C10 C11 C13 120.92(14) . . ?
C12 C11 C10 119.27(14) . . ?
C12 C11 C13 119.51(14) . . ?
N2 C12 C11 117.23(13) . . ?
N2 C12 C23 117.90(14) . . ?
C11 C12 C23 124.86(14) . . ?
O3 C13 O4 124.77(16) . . ?
O3 C13 C11 122.74(16) . . ?
O4 C13 C11 112.47(14) . . ?
O4 C14 H14A 109.6 . . ?
O4 C14 H14B 109.6 . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 O4 110.1(2) . . ?
C15 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 N2 121.08(13) . . ?
N3 C16 N1 126.05(14) . . ?
N3 C16 N2 112.87(13) . . ?
N3 C17 C18 128.02(15) . . ?
N3 C17 C22 112.19(13) . . ?
C18 C17 C22 119.79(15) . . ?
C17 C18 H18 121.1 . . ?
C19 C18 C17 117.76(16) . . ?
C19 C18 H18 121.1 . . ?
C18 C19 H19 119.1 . . ?
C18 C19 C20 121.77(16) . . ?
C20 C19 H19 119.1 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.69(17) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 121.6 . . ?
C20 C21 C22 116.84(16) . . ?
C22 C21 H21 121.6 . . ?
N2 C22 C17 104.21(13) . . ?
C21 C22 N2 133.65(15) . . ?
C21 C22 C17 122.13(15) . . ?
C24 C23 C12 121.37(14) . . ?
C24 C23 C28 119.38(15) . . ?
C28 C23 C12 119.25(14) . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.15(16) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.5 . . ?
C26 C25 C24 121.10(17) . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C27 117.95(16) . . ?
C25 C26 C29 121.62(19) . . ?
C27 C26 C29 120.42(18) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.75(16) . . ?
C28 C27 H27 119.1 . . ?
C23 C28 H28 120.2 . . ?
C27 C28 C23 119.66(16) . . ?
C27 C28 H28 120.2 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N4 C30 H30A 109.5 . . ?
N4 C30 H30B 109.5 . . ?
N4 C30 C31 110.6(2) . . ?
H30A C30 H30B 108.1 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32A H32A 111.7 . . ?
N4 C32A H32B 111.7 . . ?
H32A C32A H32B 109.5 . . ?
C33A C32A N4 100.3(7) . . ?
C33A C32A H32A 111.7 . . ?
C33A C32A H32B 111.7 . . ?
C32A C33A H33A 109.5 . . ?
C32A C33A H33B 109.5 . . ?
C32A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
N4 C32 H32C 110.3 . . ?
N4 C32 H32D 110.3 . . ?
H32C C32 H32D 108.6 . . ?
C33 C32 N4 107.0(3) . . ?
C33 C32 H32C 110.3 . . ?
C33 C32 H32D 110.3 . . ?
C32 C33 H33D 109.5 . . ?
C32 C33 H33E 109.5 . . ?
C32 C33 H33F 109.5 . . ?
H33D C33 H33E 109.5 . . ?
H33D C33 H33F 109.5 . . ?
H33E C33 H33F 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
O1 C5 C6 C1 178.82(18) . . . . ?
N1 C10 C11 C12 1.0(2) . . . . ?
N1 C10 C11 C13 -172.65(15) . . . . ?
N2 C12 C23 C24 -102.95(18) . . . . ?
N2 C12 C23 C28 77.11(19) . . . . ?
N3 C17 C18 C19 -178.85(16) . . . . ?
N3 C17 C22 N2 -0.62(17) . . . . ?
N3 C17 C22 C21 178.34(14) . . . . ?
N4 C1 C2 C3 -179.0(2) . . . . ?
N4 C1 C6 C5 179.9(2) . . . . ?
C1 N4 C30 C31 79.5(3) . . . . ?
C1 N4 C32A C33A -106.8(6) . . . . ?
C1 N4 C32 C33 92.8(3) . . . . ?
C1 C2 C3 C4 -0.5(4) . . . . ?
C2 C1 C6 C5 -0.1(3) . . . . ?
C2 C3 C4 C5 -1.0(3) . . . . ?
C2 C3 C4 C7 178.8(2) . . . . ?
C3 C4 C5 O1 -178.27(16) . . . . ?
C3 C4 C5 C6 2.0(3) . . . . ?
C3 C4 C7 C8 -179.82(18) . . . . ?
C4 C5 C6 C1 -1.5(3) . . . . ?
C4 C7 C8 C9 -3.2(3) . . . . ?
C4 C7 C8 C10 -178.16(15) . . . . ?
C5 O1 C9 O2 175.89(15) . . . . ?
C5 O1 C9 C8 -2.8(2) . . . . ?
C5 C4 C7 C8 0.0(3) . . . . ?
C6 C1 C2 C3 1.1(3) . . . . ?
C7 C4 C5 O1 1.9(3) . . . . ?
C7 C4 C5 C6 -177.81(17) . . . . ?
C7 C8 C9 O1 4.6(2) . . . . ?
C7 C8 C9 O2 -173.92(17) . . . . ?
C7 C8 C10 N1 36.8(2) . . . . ?
C7 C8 C10 C11 -142.42(16) . . . . ?
C8 C10 C11 C12 -179.88(14) . . . . ?
C8 C10 C11 C13 6.5(2) . . . . ?
C9 O1 C5 C4 -0.4(3) . . . . ?
C9 O1 C5 C6 179.32(16) . . . . ?
C9 C8 C10 N1 -138.09(16) . . . . ?
C9 C8 C10 C11 42.7(2) . . . . ?
C10 N1 C16 N2 0.2(2) . . . . ?
C10 N1 C16 N3 179.85(15) . . . . ?
C10 C8 C9 O1 179.49(14) . . . . ?
C10 C8 C9 O2 1.0(3) . . . . ?
C10 C11 C12 N2 -1.1(2) . . . . ?
C10 C11 C12 C23 -179.71(14) . . . . ?
C10 C11 C13 O3 46.1(2) . . . . ?
C10 C11 C13 O4 -135.76(16) . . . . ?
C11 C12 C23 C24 75.6(2) . . . . ?
C11 C12 C23 C28 -104.33(19) . . . . ?
C12 N2 C16 N1 -0.5(2) . . . . ?
C12 N2 C16 N3 179.84(13) . . . . ?
C12 N2 C22 C17 180.00(15) . . . . ?
C12 N2 C22 C21 1.2(3) . . . . ?
C12 C11 C13 O3 -127.52(19) . . . . ?
C12 C11 C13 O4 50.7(2) . . . . ?
C12 C23 C24 C25 -179.18(16) . . . . ?
C12 C23 C28 C27 178.68(16) . . . . ?
C13 O4 C14 C15 153.1(2) . . . . ?
C13 C11 C12 N2 172.55(14) . . . . ?
C13 C11 C12 C23 -6.0(2) . . . . ?
C14 O4 C13 O3 2.9(3) . . . . ?
C14 O4 C13 C11 -175.3(2) . . . . ?
C16 N1 C10 C8 -179.71(13) . . . . ?
C16 N1 C10 C11 -0.5(2) . . . . ?
C16 N2 C12 C11 0.9(2) . . . . ?
C16 N2 C12 C23 179.62(13) . . . . ?
C16 N2 C22 C17 0.85(15) . . . . ?
C16 N2 C22 C21 -177.93(17) . . . . ?
C16 N3 C17 C18 179.78(15) . . . . ?
C16 N3 C17 C22 0.09(17) . . . . ?
C17 N3 C16 N1 -179.13(15) . . . . ?
C17 N3 C16 N2 0.50(17) . . . . ?
C17 C18 C19 C20 0.4(3) . . . . ?
C18 C17 C22 N2 179.66(13) . . . . ?
C18 C17 C22 C21 -1.4(2) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
C19 C20 C21 C22 0.6(3) . . . . ?
C20 C21 C22 N2 179.23(16) . . . . ?
C20 C21 C22 C17 0.6(2) . . . . ?
C22 N2 C12 C11 -178.09(14) . . . . ?
C22 N2 C12 C23 0.6(2) . . . . ?
C22 N2 C16 N1 178.76(13) . . . . ?
C22 N2 C16 N3 -0.89(17) . . . . ?
C22 C17 C18 C19 0.8(2) . . . . ?
C23 C24 C25 C26 0.5(3) . . . . ?
C24 C23 C28 C27 -1.3(3) . . . . ?
C24 C25 C26 C27 -1.2(3) . . . . ?
C24 C25 C26 C29 177.77(19) . . . . ?
C25 C26 C27 C28 0.7(3) . . . . ?
C26 C27 C28 C23 0.5(3) . . . . ?
C28 C23 C24 C25 0.8(3) . . . . ?
C29 C26 C27 C28 -178.30(19) . . . . ?
C30 N4 C1 C2 -179.0(2) . . . . ?
C30 N4 C1 C6 1.0(4) . . . . ?
C30 N4 C32A C33A 101.4(6) . . . . ?
C30 N4 C32 C33 -103.6(3) . . . . ?
C32A N4 C1 C2 32.1(5) . . . . ?
C32A N4 C1 C6 -147.9(4) . . . . ?
C32A N4 C30 C31 -128.7(4) . . . . ?
C32 N4 C1 C2 -16.1(4) . . . . ?
C32 N4 C1 C6 163.9(3) . . . . ?
C32 N4 C30 C31 -83.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
