# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# 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_m123
_database_code_depnum_ccdc_archive 'CCDC 2063206'
loop_
_audit_author_name
_audit_author_address
'Deepak Chopra'
;IISER bhopal
India
;
_audit_update_record             
;
2021-02-19 deposited with the CCDC.	2023-09-08 downloaded from the CCDC.
;
_audit_creation_date             2021-02-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6257)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H21 Cd N5 O4'
_chemical_formula_sum            'C28 H21 Cd N5 O4'
_chemical_formula_weight         603.90
_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'
Cd Cd -0.8075 1.2024 '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      orthorhombic
_space_group_IT_number           64
_space_group_name_H-M_alt        'C m c e'
_space_group_name_Hall           '-C 2bc 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   15.0905(10)
_cell_length_b                   18.1837(9)
_cell_length_c                   28.8807(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7924.9(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6166
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      22.29
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.784
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6434
_exptl_absorpt_correction_type   NUMERICAL
_exptl_absorpt_process_details   SADABS-2014/5
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            YELLOW
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2432
_exptl_crystal_size_max          0.442
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.174
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            28915
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.890
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3056
_reflns_number_total             3638
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.323
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.119
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         3638
_refine_ls_number_restraints     210
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0875
_refine_ls_restrained_S_all      1.104
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0548P)²+139.0607P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1996
_refine_ls_wR_factor_ref         0.2046
_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
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.006 and sigma
for terminal atoms of 0.016 within 2A
3. Others
 Fixed Sof: C16A(0.5) H16A(0.5) C15A(0.5) H15A(0.5) C15B(0.5) H15B(0.5)
 C16B(0.5) H16B(0.5) C1A(0.5) H1A(0.5) C2A(0.5) H2A(0.5) C1B(0.5) H1B(0.5)
 C2B(0.5) H2B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B)
4.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C16A(H16A), C15A(H15A), C15B(H15B), C16B(H16B), C20(H20), C21(H21),
 C10(H10), C11(H11), C12(H12), C13(H13), C1A(H1A), C2A(H2A), C1B(H1B), C2B(H2B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Cd1 Cd 0.500000 0.76942(4) 0.55542(2) 0.0460(3) Uani 1 2 d S T P . .
O1 O 0.6027(4) 0.8574(3) 0.53184(18) 0.0533(13) Uani 1 1 d . U . . .
O2 O 0.6621(5) 0.7589(3) 0.5616(2) 0.0687(16) Uani 1 1 d . U . . .
N4 N 0.500000 0.4553(4) 0.7153(3) 0.0473(18) Uani 1 2 d S TU P . .
H4 H 0.500000 0.494512 0.733236 0.057 Uiso 1 2 calc R U P . .
N5 N 0.500000 0.3370(4) 0.6919(2) 0.0444(17) Uani 1 2 d S TU P . .
C6 C 0.500000 0.3848(5) 0.7291(3) 0.0424(18) Uani 1 2 d S TU P . .
C7 C 0.500000 0.4541(5) 0.6669(3) 0.0446(17) Uani 1 2 d S TU P . .
C8 C 0.500000 0.3809(5) 0.6538(3) 0.0453(17) Uani 1 2 d S TU P . .
C14 C 0.500000 0.5228(5) 0.6414(3) 0.0470(18) Uani 1 2 d S TU P . .
C16A C 0.5600(12) 0.6086(8) 0.5891(5) 0.049(2) Uani 0.5 1 d . U P . .
H16A H 0.608963 0.620084 0.569722 0.059 Uiso 0.5 1 calc R U P . .
C15A C 0.5618(12) 0.5410(8) 0.6132(5) 0.049(2) Uani 0.5 1 d . U P . .
H15A H 0.609986 0.508315 0.608401 0.059 Uiso 0.5 1 calc R U P . .
C15B C 0.5788(13) 0.5708(8) 0.6437(5) 0.051(2) Uani 0.5 1 d . U P . .
H15B H 0.629523 0.558139 0.661494 0.062 Uiso 0.5 1 calc R U P . .
C16B C 0.5746(13) 0.6344(8) 0.6186(5) 0.051(2) Uani 0.5 1 d . U P . .
H16B H 0.623557 0.667180 0.619474 0.061 Uiso 0.5 1 calc R U P . .
N2 N 0.500000 0.6532(4) 0.5914(3) 0.0470(18) Uani 1 2 d S TU P . .
C17 C 0.6711(7) 0.8209(4) 0.5440(3) 0.0608(16) Uani 1 1 d . U . . .
C18 C 0.7627(8) 0.8500(5) 0.5354(4) 0.076(2) Uani 1 1 d . U . . .
H18A H 0.793015 0.817156 0.513120 0.091 Uiso 1 1 calc R U . . .
H18B H 0.796383 0.848363 0.564806 0.091 Uiso 1 1 calc R U . . .
C19 C 0.7655(8) 0.9288(5) 0.5165(4) 0.083(2) Uani 1 1 d . U . . .
C20 C 0.7605(9) 0.9398(5) 0.4711(4) 0.092(2) Uani 1 1 d . U . . .
H20 H 0.755516 0.899337 0.450498 0.111 Uiso 1 1 calc R U . . .
C21 C 0.7626(9) 1.0119(6) 0.4542(4) 0.099(3) Uani 1 1 d . U . . .
H21 H 0.761960 1.019869 0.421666 0.119 Uiso 1 1 calc R U . . .
C9 C 0.500000 0.3491(5) 0.6066(3) 0.0527(19) Uani 1 2 d S TU P . .
C10 C 0.500000 0.3884(6) 0.5684(3) 0.058(2) Uani 1 2 d S TU P . .
H10 H 0.500000 0.440524 0.570163 0.069 Uiso 1 2 calc R U P . .
C11 C 0.500000 0.2760(6) 0.6007(4) 0.071(2) Uani 1 2 d S TU P . .
H11 H 0.500000 0.244067 0.626740 0.086 Uiso 1 2 calc R U P . .
C12 C 0.500000 0.3540(6) 0.5254(3) 0.060(2) Uani 1 2 d S TU P . .
H12 H 0.500000 0.384782 0.498813 0.072 Uiso 1 2 calc R U P . .
C13 C 0.500000 0.2470(6) 0.5554(4) 0.075(2) Uani 1 2 d S TU P . .
H13 H 0.500000 0.194947 0.552244 0.089 Uiso 1 2 calc R U P . .
N3 N 0.500000 0.2849(4) 0.5186(3) 0.059(2) Uani 1 2 d S TU P . .
N1 N 0.500000 0.8160(4) 0.6310(3) 0.0408(17) Uani 1 2 d S TU P . .
C3 C 0.500000 0.8610(5) 0.7238(3) 0.0386(19) Uani 1 2 d S TU P . .
C1A C 0.5343(9) 0.8801(7) 0.6439(4) 0.041(2) Uani 0.5 1 d . U P . .
H1A H 0.560310 0.910173 0.620673 0.050 Uiso 0.5 1 calc R U P . .
C2A C 0.5347(10) 0.9057(7) 0.6887(4) 0.041(2) Uani 0.5 1 d . U P . .
H2A H 0.558044 0.952922 0.695700 0.049 Uiso 0.5 1 calc R U P . .
C1B C 0.5368(10) 0.7747(7) 0.6656(4) 0.043(2) Uani 0.5 1 d . U P . .
H1B H 0.564670 0.729551 0.657590 0.052 Uiso 0.5 1 calc R U P . .
C2B C 0.5353(9) 0.7952(7) 0.7111(4) 0.041(2) Uani 0.5 1 d . U P . .
H2B H 0.559147 0.763396 0.734029 0.050 Uiso 0.5 1 calc R U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O1 2.330(5) 12_655 ?
Cd1 O1 2.330(5) . ?
Cd1 O2 2.460(7) 12_655 ?
Cd1 O2 2.460(7) . ?
Cd1 N2 2.356(8) . ?
Cd1 N3 2.354(8) 9_666 ?
Cd1 N1 2.341(7) . ?
O1 C17 1.276(11) . ?
O2 C17 1.246(9) . ?
N4 H4 0.8800 . ?
N4 C6 1.343(12) . ?
N4 C7 1.398(12) . ?
N5 C6 1.380(12) . ?
N5 C8 1.359(11) . ?
C6 C3 1.429(12) 10_557 ?
C7 C8 1.384(13) . ?
C7 C14 1.450(13) . ?
C8 C9 1.482(12) . ?
C14 C15A 1.282(17) 12_655 ?
C14 C15A 1.282(17) . ?
C14 C15B 1.477(18) . ?
C14 C15B 1.477(18) 12_655 ?
C16A H16A 0.9500 . ?
C16A C15A 1.413(19) . ?
C16A N2 1.217(17) . ?
C15A H15A 0.9500 . ?
C15B H15B 0.9500 . ?
C15B C16B 1.366(19) . ?
C16B H16B 0.9500 . ?
C16B N2 1.414(18) . ?
C17 C18 1.502(14) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.533(12) . ?
C19 C20 1.327(15) . ?
C19 C21 1.373(14) 4_576 ?
C20 H20 0.9500 . ?
C20 C21 1.400(14) . ?
C21 H21 0.9500 . ?
C9 C10 1.315(13) . ?
C9 C11 1.340(15) . ?
C10 H10 0.9500 . ?
C10 C12 1.390(13) . ?
C11 H11 0.9500 . ?
C11 C13 1.411(16) . ?
C12 H12 0.9500 . ?
C12 N3 1.272(13) . ?
C13 H13 0.9500 . ?
C13 N3 1.268(14) . ?
N1 C1A 1.328(14) . ?
N1 C1A 1.328(14) 12_655 ?
N1 C1B 1.368(15) 12_655 ?
N1 C1B 1.368(15) . ?
C3 C2A 1.400(15) 12_655 ?
C3 C2A 1.400(15) . ?
C3 C2B 1.360(15) 12_655 ?
C3 C2B 1.360(15) . ?
C1A H1A 0.9500 . ?
C1A C2A 1.374(16) . ?
C2A H2A 0.9500 . ?
C1B H1B 0.9500 . ?
C1B C2B 1.367(17) . ?
C2B H2B 0.9500 . ?

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
O1 Cd1 O1 83.4(3) 12_655 . ?
O1 Cd1 O2 137.44(19) . 12_655 ?
O1 Cd1 O2 137.44(19) 12_655 . ?
O1 Cd1 O2 54.09(19) 12_655 12_655 ?
O1 Cd1 O2 54.09(19) . . ?
O1 Cd1 N2 138.19(15) 12_655 . ?
O1 Cd1 N2 138.19(15) . . ?
O1 Cd1 N3 91.3(2) . 9_666 ?
O1 Cd1 N3 91.3(2) 12_655 9_666 ?
O1 Cd1 N1 91.4(2) . . ?
O1 Cd1 N1 91.37(19) 12_655 . ?
O2 Cd1 O2 167.7(3) 12_655 . ?
N2 Cd1 O2 84.13(13) . 12_655 ?
N2 Cd1 O2 84.13(13) . . ?
N3 Cd1 O2 91.92(15) 9_666 12_655 ?
N3 Cd1 O2 91.92(15) 9_666 . ?
N3 Cd1 N2 91.4(3) 9_666 . ?
N1 Cd1 O2 87.72(15) . . ?
N1 Cd1 O2 87.72(15) . 12_655 ?
N1 Cd1 N2 85.0(3) . . ?
N1 Cd1 N3 176.4(3) . 9_666 ?
C17 O1 Cd1 95.7(5) . . ?
C17 O2 Cd1 90.4(6) . . ?
C6 N4 H4 126.9 . . ?
C6 N4 C7 106.2(8) . . ?
C7 N4 H4 126.9 . . ?
C8 N5 C6 105.0(7) . . ?
N4 C6 N5 111.8(8) . . ?
N4 C6 C3 124.7(8) . 10_557 ?
N5 C6 C3 123.4(8) . 10_557 ?
N4 C7 C14 119.6(9) . . ?
C8 C7 N4 106.8(8) . . ?
C8 C7 C14 133.6(8) . . ?
N5 C8 C7 110.1(8) . . ?
N5 C8 C9 121.0(8) . . ?
C7 C8 C9 128.8(8) . . ?
C7 C14 C15B 119.1(7) . 12_655 ?
C7 C14 C15B 119.1(7) . . ?
C15A C14 C7 123.1(9) . . ?
C15A C14 C7 123.1(9) 12_655 . ?
C15A C14 C15A 93.3(16) 12_655 . ?
C15A C14 C15B 117.4(11) 12_655 . ?
C15A C14 C15B 117.4(11) . 12_655 ?
C15B C14 C15B 107.3(14) . 12_655 ?
C15A C16A H16A 117.8 . . ?
N2 C16A H16A 117.8 . . ?
N2 C16A C15A 124.5(16) . . ?
C14 C15A C16A 121.6(15) . . ?
C14 C15A H15A 119.2 . . ?
C16A C15A H15A 119.2 . . ?
C14 C15B H15B 122.0 . . ?
C16B C15B C14 116.1(15) . . ?
C16B C15B H15B 122.0 . . ?
C15B C16B H16B 118.8 . . ?
C15B C16B N2 122.4(16) . . ?
N2 C16B H16B 118.8 . . ?
C16A N2 Cd1 125.0(8) . . ?
C16A N2 Cd1 125.0(8) 12_655 . ?
C16A N2 C16A 96.1(16) 12_655 . ?
C16A N2 C16B 117.5(11) . 12_655 ?
C16A N2 C16B 117.5(11) 12_655 . ?
C16B N2 Cd1 117.5(7) 12_655 . ?
C16B N2 Cd1 117.5(7) . . ?
C16B N2 C16B 105.5(14) . 12_655 ?
O1 C17 C18 121.0(7) . . ?
O2 C17 O1 119.8(9) . . ?
O2 C17 C18 119.1(9) . . ?
C17 C18 H18A 108.7 . . ?
C17 C18 H18B 108.7 . . ?
C17 C18 C19 114.4(9) . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 H18A 108.7 . . ?
C19 C18 H18B 108.7 . . ?
C20 C19 C18 119.4(10) . . ?
C20 C19 C21 119.2(10) . 4_576 ?
C21 C19 C18 120.9(10) 4_576 . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 119.1(11) . . ?
C21 C20 H20 120.5 . . ?
C19 C21 C20 121.4(11) 4_576 . ?
C19 C21 H21 119.3 4_576 . ?
C20 C21 H21 119.3 . . ?
C10 C9 C8 124.1(9) . . ?
C10 C9 C11 115.6(9) . . ?
C11 C9 C8 120.3(9) . . ?
C9 C10 H10 119.8 . . ?
C9 C10 C12 120.4(10) . . ?
C12 C10 H10 119.8 . . ?
C9 C11 H11 120.4 . . ?
C9 C11 C13 119.3(10) . . ?
C13 C11 H11 120.4 . . ?
C10 C12 H12 117.2 . . ?
N3 C12 C10 125.6(10) . . ?
N3 C12 H12 117.2 . . ?
C11 C13 H13 117.5 . . ?
N3 C13 C11 125.0(11) . . ?
N3 C13 H13 117.5 . . ?
C12 N3 Cd1 123.7(7) . 9_666 ?
C13 N3 Cd1 122.2(7) . 9_666 ?
C13 N3 C12 114.1(9) . . ?
C1A N1 Cd1 125.4(7) . . ?
C1A N1 Cd1 125.4(7) 12_655 . ?
C1A N1 C1B 115.8(9) 12_655 . ?
C1A N1 C1B 96.8(9) 12_655 12_655 ?
C1A N1 C1B 115.8(10) . 12_655 ?
C1A N1 C1B 96.8(9) . . ?
C1B N1 Cd1 118.8(7) . . ?
C1B N1 Cd1 118.8(7) 12_655 . ?
C2A C3 C6 121.0(9) . 10_567 ?
C2A C3 C6 121.0(8) 12_655 10_567 ?
C2B C3 C6 121.5(9) . 10_567 ?
C2B C3 C6 121.5(9) 12_655 10_567 ?
C2B C3 C2A 99.8(9) 12_655 12_655 ?
C2B C3 C2A 117.6(10) . 12_655 ?
C2B C3 C2A 99.8(9) . . ?
C2B C3 C2A 117.6(10) 12_655 . ?
N1 C1A H1A 117.9 . . ?
N1 C1A C2A 102.2(10) . 12_655 ?
N1 C1A C2A 124.2(12) . . ?
C2A C1A H1A 117.9 . . ?
C2A C1A H1A 128.6 12_655 . ?
C3 C2A H2A 120.6 . . ?
C1A C2A C3 118.9(11) . . ?
C1A C2A H2A 120.6 . . ?
N1 C1B H1B 118.5 . . ?
N1 C1B C2B 100.3(10) . 12_655 ?
C2B C1B N1 123.0(12) . . ?
C2B C1B H1B 118.5 . . ?
C2B C1B H1B 130.0 12_655 . ?
C3 C2B C1B 120.4(12) . . ?
C3 C2B H2B 119.8 . . ?
C1B C2B H2B 119.8 . . ?

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
Cd1 O1 C17 O2 0.5(9) . . . . ?
Cd1 O1 C17 C18 177.6(8) . . . . ?
Cd1 O2 C17 O1 -0.4(8) . . . . ?
Cd1 O2 C17 C18 -177.7(8) . . . . ?
Cd1 N1 C1A C2A 147.8(6) . . . 12_655 ?
Cd1 N1 C1A C2A -178.9(10) . . . . ?
Cd1 N1 C1B C2B -176.1(11) . . . . ?
Cd1 N1 C1B C2B -143.5(6) . . . 12_655 ?
O1 C17 C18 C19 6.6(14) . . . . ?
O2 C17 C18 C19 -176.3(9) . . . . ?
N4 C7 C8 N5 0.000(4) . . . . ?
N4 C7 C8 C9 180.000(4) . . . . ?
N4 C7 C14 C15A -119.8(11) . . . 12_655 ?
N4 C7 C14 C15A 119.8(11) . . . . ?
N4 C7 C14 C15B 67.2(9) . . . . ?
N4 C7 C14 C15B -67.2(9) . . . 12_655 ?
N5 C8 C9 C10 180.000(4) . . . . ?
N5 C8 C9 C11 0.000(5) . . . . ?
C6 N4 C7 C8 0.000(3) . . . . ?
C6 N4 C7 C14 180.000(4) . . . . ?
C6 N5 C8 C7 0.000(3) . . . . ?
C6 N5 C8 C9 180.000(3) . . . . ?
C6 C3 C2A C1A 179.1(10) 10_567 . . . ?
C6 C3 C2B C1B -178.1(10) 10_567 . . . ?
C7 N4 C6 N5 0.000(3) . . . . ?
C7 N4 C6 C3 180.000(4) . . . 10_557 ?
C7 C8 C9 C10 0.000(5) . . . . ?
C7 C8 C9 C11 180.000(4) . . . . ?
C7 C14 C15A C16A -179.6(12) . . . . ?
C7 C14 C15B C16B 179.6(12) . . . . ?
C8 N5 C6 N4 0.000(3) . . . . ?
C8 N5 C6 C3 180.000(4) . . . 10_557 ?
C8 C7 C14 C15A 60.2(11) . . . 12_655 ?
C8 C7 C14 C15A -60.2(11) . . . . ?
C8 C7 C14 C15B 112.8(9) . . . 12_655 ?
C8 C7 C14 C15B -112.8(9) . . . . ?
C8 C9 C10 C12 180.000(4) . . . . ?
C8 C9 C11 C13 180.000(4) . . . . ?
C14 C7 C8 N5 180.000(4) . . . . ?
C14 C7 C8 C9 0.000(6) . . . . ?
C14 C15B C16B N2 -1(2) . . . . ?
C15A C14 C15A C16A 47(2) 12_655 . . . ?
C15A C14 C15B C16B 70.6(16) . . . . ?
C15A C14 C15B C16B 6(2) 12_655 . . . ?
C15A C16A N2 Cd1 175.8(11) . . . . ?
C15A C16A N2 C16A -43(2) . . . 12_655 ?
C15A C16A N2 C16B -3(2) . . . 12_655 ?
C15A C16A N2 C16B 80.9(18) . . . . ?
C15B C14 C15A C16A 7(2) 12_655 . . . ?
C15B C14 C15A C16A -80.0(17) . . . . ?
C15B C14 C15B C16B -41(2) 12_655 . . . ?
C15B C16B N2 Cd1 175.2(12) . . . . ?
C15B C16B N2 C16A -4(2) . . . 12_655 ?
C15B C16B N2 C16A -71.8(17) . . . . ?
C15B C16B N2 C16B 42(2) . . . 12_655 ?
N2 C16A C15A C14 -3(2) . . . . ?
C17 C18 C19 C20 -87.2(14) . . . . ?
C17 C18 C19 C21 85.1(15) . . . 4_576 ?
C18 C19 C20 C21 179.7(11) . . . . ?
C19 C20 C21 C19 -3.1(19) . . . 4_576 ?
C21 C19 C20 C21 7.3(18) 4_576 . . . ?
C9 C10 C12 N3 0.000(4) . . . . ?
C9 C11 C13 N3 0.000(5) . . . . ?
C10 C9 C11 C13 0.000(4) . . . . ?
C10 C12 N3 Cd1 180.000(3) . . . 9_666 ?
C10 C12 N3 C13 0.000(4) . . . . ?
C11 C9 C10 C12 0.000(4) . . . . ?
C11 C13 N3 Cd1 180.000(3) . . . 9_666 ?
C11 C13 N3 C12 0.000(4) . . . . ?
N1 C1A C2A C3 3(2) . . . . ?
N1 C1B C2B C3 -3(2) . . . . ?
C1A N1 C1A C2A 73.6(14) 12_655 . . . ?
C1A N1 C1A C2A 40.3(9) 12_655 . . 12_655 ?
C1A N1 C1B C2B 79.5(10) . . . 12_655 ?
C1A N1 C1B C2B 46.9(15) . . . . ?
C1A N1 C1B C2B 3.0(17) 12_655 . . . ?
C1A N1 C1B C2B 35.7(12) 12_655 . . 12_655 ?
C2A C3 C2A C1A -76.9(13) 12_655 . . . ?
C2A C3 C2B C1B 0.4(17) 12_655 . . . ?
C2A C3 C2B C1B -42.3(15) . . . . ?
C2A C1A C2A C3 64.6(11) 12_655 . . . ?
C1B N1 C1A C2A -46.1(15) . . . . ?
C1B N1 C1A C2A -33.2(12) 12_655 . . 12_655 ?
C1B N1 C1A C2A 0.1(18) 12_655 . . . ?
C1B N1 C1A C2A -79.4(10) . . . 12_655 ?
C1B N1 C1B C2B -39.3(9) 12_655 . . 12_655 ?
C1B N1 C1B C2B -71.9(14) 12_655 . . . ?
C2B C3 C2A C1A -2.4(17) 12_655 . . . ?
C2B C3 C2A C1A 43.0(14) . . . . ?
C2B C3 C2B C1B 76.7(13) 12_655 . . . ?
C2B C1B C2B C3 -63.6(11) 12_655 . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.097 -0.576 -0.894 3462.5 721.2 ?
2 0.000 0.000 0.500 0.3 0.0 ?
3 0.000 0.500 0.000 0.3 0.0 ?
4 0.500 0.000 0.000 0.3 0.0 ?
5 0.500 0.500 0.500 0.3 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
