# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_Cd-BBI
_database_code_depnum_ccdc_archive 'CCDC 1975342'
loop_
_audit_author_name
_audit_author_address
'Swati Jindal'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2020-01-03 deposited with the CCDC.	2020-07-10 downloaded from the CCDC.
;
_audit_creation_date             2020-01-04
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2017/1
loop_
_audit_author_email
swatijin@iitk.ac.in
makav@iitk.ac.in
moorthy@iitk.ac.in
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H24 Cd N4 O8'
_chemical_formula_sum            'C40 H24 Cd N4 O8'
_chemical_formula_weight         801.03
_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      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.0809(10)
_cell_length_b                   18.6869(10)
_cell_length_c                   13.6347(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.484(2)
_cell_angle_gamma                90
_cell_volume                     4975.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9791
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.28
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.910
_shelx_estimated_absorpt_T_min   0.910
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.069
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_unetI/netI     0.0176
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            53002
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.281
_diffrn_reflns_theta_min         3.018
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_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                5775
_reflns_number_total             6159
_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       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.598
_refine_diff_density_min         -2.304
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         6159
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0611
_refine_ls_restrained_S_all      1.039
_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)+(0.0997P)²+26.7925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1744
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O4) = Uanis(C3) = Uanis(O2)
Uanis(O27) = Uanis(C25) = Uanis(O26)
3.a Aromatic/amide H refined with riding coordinates:
 N17(H17), N12(H12), C24(H24), C20(H20), C21(H21), C6(H6), C7(H7), C23(H23),
 C16(H16), C9(H9), C10(H10), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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 0.84893(2) 0.250000 0.02642(13) Uani 1 2 d S T P . .
O26 O 0.11036(16) 0.41048(19) 0.3115(3) 0.0538(5) Uani 1 1 d . . . . .
O2 O 0.43171(18) 0.7734(2) 0.3098(3) 0.0593(6) Uani 1 1 d . . . . .
N17 N 0.22223(16) 0.64761(16) 0.7546(2) 0.0324(6) Uani 1 1 d . . . . .
H17 H 0.185141 0.630044 0.769488 0.039 Uiso 1 1 calc R U . . .
N12 N 0.31753(16) 0.70962(19) 0.7683(2) 0.0389(7) Uani 1 1 d . . . . .
H12 H 0.352593 0.737930 0.792107 0.047 Uiso 1 1 calc R U . . .
O27 O 0.02237(16) 0.43697(19) 0.3731(3) 0.0538(5) Uani 1 1 d . . . . .
C19 C 0.20565(19) 0.5860(2) 0.5909(3) 0.0343(7) Uani 1 1 d . . . . .
C18 C 0.24478(18) 0.6334(2) 0.6687(3) 0.0322(7) Uani 1 1 d . . . . .
C13 C 0.26729(19) 0.6935(2) 0.8122(3) 0.0364(7) Uani 1 1 d . . . . .
C11 C 0.30405(19) 0.6732(2) 0.6778(3) 0.0355(7) Uani 1 1 d . . . . .
C24 C 0.1342(2) 0.5853(2) 0.5733(3) 0.0461(10) Uani 1 1 d . . . . .
H24 H 0.111922 0.616406 0.610497 0.055 Uiso 1 1 calc R U . . .
O4 O 0.52579(18) 0.7659(2) 0.4253(2) 0.0593(6) Uani 1 1 d . . . . .
C20 C 0.2372(2) 0.5406(2) 0.5344(3) 0.0395(8) Uani 1 1 d . . . . .
H20 H 0.285699 0.540838 0.544754 0.047 Uiso 1 1 calc R U . . .
C14 C 0.2581(2) 0.7219(2) 0.9083(3) 0.0395(8) Uani 1 1 d . . . . .
C25 C 0.0842(2) 0.4443(3) 0.3717(4) 0.0538(5) Uani 1 1 d . . . . .
C8 C 0.34582(19) 0.6859(2) 0.6047(3) 0.0363(7) Uani 1 1 d . . . . .
C5 C 0.4237(2) 0.7275(2) 0.4678(3) 0.0422(9) Uani 1 1 d . . . . .
C21 C 0.1983(2) 0.4949(2) 0.4631(3) 0.0423(9) Uani 1 1 d . . . . .
H21 H 0.220367 0.463710 0.425575 0.051 Uiso 1 1 calc R U . . .
C6 C 0.3542(2) 0.7143(2) 0.4345(3) 0.0373(8) Uani 1 1 d . . . . .
H6 H 0.332746 0.719709 0.365036 0.045 Uiso 1 1 calc R U . . .
C7 C 0.31583(19) 0.6933(2) 0.5018(3) 0.0362(7) Uani 1 1 d . . . . .
H7 H 0.268374 0.683657 0.477662 0.043 Uiso 1 1 calc R U . . .
C22 C 0.1271(2) 0.4945(3) 0.4463(3) 0.0475(10) Uani 1 1 d . . . . .
C23 C 0.0957(2) 0.5398(3) 0.5024(4) 0.0560(13) Uani 1 1 d . . . . .
H23 H 0.047248 0.539448 0.491954 0.067 Uiso 1 1 calc R U . . .
C16 C 0.3058(2) 0.7762(3) 1.0697(3) 0.0559(13) Uani 1 1 d . . . . .
H16 H 0.344461 0.794246 1.117303 0.067 Uiso 1 1 calc R U . . .
C3 C 0.4638(3) 0.7568(3) 0.3960(4) 0.0593(6) Uani 1 1 d . . . . .
C9 C 0.4158(2) 0.6979(3) 0.6370(3) 0.0517(11) Uani 1 1 d . . . . .
H9 H 0.437531 0.692548 0.706405 0.062 Uiso 1 1 calc R U . . .
C10 C 0.4545(2) 0.7175(3) 0.5687(4) 0.0580(13) Uani 1 1 d . . . . .
H10 H 0.502533 0.724141 0.591730 0.070 Uiso 1 1 calc R U . . .
C15 C 0.3139(2) 0.7484(3) 0.9792(3) 0.0553(13) Uani 1 1 d . . . . .
H15 H 0.358165 0.747507 0.965365 0.066 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
Cd1 O26 2.464(3) 3 ?
Cd1 O26 2.464(3) 4 ?
Cd1 O2 2.249(3) 2_655 ?
Cd1 O2 2.249(3) . ?
Cd1 O27 2.318(3) 4 ?
Cd1 O27 2.318(3) 3 ?
Cd1 C25 2.735(4) 4 ?
Cd1 C25 2.735(4) 3 ?
O26 C25 1.245(5) . ?
O2 C3 1.241(6) . ?
N17 H17 0.8800 . ?
N17 C18 1.376(4) . ?
N17 C13 1.357(5) . ?
N12 H12 0.8800 . ?
N12 C13 1.322(5) . ?
N12 C11 1.380(5) . ?
O27 C25 1.254(5) . ?
C19 C18 1.462(5) . ?
C19 C24 1.398(5) . ?
C19 C20 1.395(5) . ?
C18 C11 1.385(5) . ?
C13 C14 1.464(5) . ?
C11 C8 1.464(5) . ?
C24 H24 0.9500 . ?
C24 C23 1.381(6) . ?
O4 C3 1.228(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(5) . ?
C14 C16 1.385(5) 7_567 ?
C14 C15 1.390(5) . ?
C25 C22 1.499(6) . ?
C8 C7 1.398(5) . ?
C8 C9 1.390(5) . ?
C5 C6 1.385(5) . ?
C5 C3 1.507(5) . ?
C5 C10 1.383(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.395(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.387(5) . ?
C7 H7 0.9500 . ?
C22 C23 1.386(5) . ?
C23 H23 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.383(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(6) . ?
C10 H10 0.9500 . ?
C15 H15 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
O26 Cd1 O26 124.34(18) 3 4 ?
O26 Cd1 C25 106.39(15) 4 3 ?
O26 Cd1 C25 27.06(11) 3 3 ?
O26 Cd1 C25 27.06(11) 4 4 ?
O26 Cd1 C25 106.39(15) 3 4 ?
O2 Cd1 O26 80.80(13) . 4 ?
O2 Cd1 O26 80.80(13) 2_655 3 ?
O2 Cd1 O26 138.20(13) . 3 ?
O2 Cd1 O26 138.20(13) 2_655 4 ?
O2 Cd1 O2 102.3(2) . 2_655 ?
O2 Cd1 O27 132.54(13) . 4 ?
O2 Cd1 O27 102.38(12) . 3 ?
O2 Cd1 O27 102.38(12) 2_655 4 ?
O2 Cd1 O27 132.54(13) 2_655 3 ?
O2 Cd1 C25 122.13(14) 2_655 4 ?
O2 Cd1 C25 106.60(14) . 4 ?
O2 Cd1 C25 106.60(14) 2_655 3 ?
O2 Cd1 C25 122.13(14) . 3 ?
O27 Cd1 O26 54.20(10) 4 4 ?
O27 Cd1 O26 54.20(10) 3 3 ?
O27 Cd1 O26 85.54(13) 4 3 ?
O27 Cd1 O26 85.54(13) 3 4 ?
O27 Cd1 O27 89.6(2) 3 4 ?
O27 Cd1 C25 27.16(11) 3 3 ?
O27 Cd1 C25 87.98(16) 4 3 ?
O27 Cd1 C25 87.98(16) 3 4 ?
O27 Cd1 C25 27.16(11) 4 4 ?
C25 Cd1 C25 98.7(3) 3 4 ?
C25 O26 Cd1 88.7(3) . 3_445 ?
C3 O2 Cd1 106.0(3) . . ?
C18 N17 H17 126.0 . . ?
C13 N17 H17 126.0 . . ?
C13 N17 C18 107.9(3) . . ?
C13 N12 H12 126.8 . . ?
C13 N12 C11 106.4(3) . . ?
C11 N12 H12 126.8 . . ?
C25 O27 Cd1 95.3(2) . 3_445 ?
C24 C19 C18 119.1(3) . . ?
C20 C19 C18 122.2(3) . . ?
C20 C19 C24 118.7(3) . . ?
N17 C18 C19 120.5(3) . . ?
N17 C18 C11 105.5(3) . . ?
C11 C18 C19 134.1(3) . . ?
N17 C13 C14 122.8(3) . . ?
N12 C13 N17 111.0(3) . . ?
N12 C13 C14 126.2(3) . . ?
N12 C11 C18 109.3(3) . . ?
N12 C11 C8 120.3(3) . . ?
C18 C11 C8 130.0(3) . . ?
C19 C24 H24 119.6 . . ?
C23 C24 C19 120.7(4) . . ?
C23 C24 H24 119.6 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.4(4) . . ?
C21 C20 H20 119.8 . . ?
C16 C14 C13 121.3(3) 7_567 . ?
C16 C14 C15 118.5(3) 7_567 . ?
C15 C14 C13 120.2(3) . . ?
O26 C25 Cd1 64.2(2) . 3_445 ?
O26 C25 O27 121.7(4) . . ?
O26 C25 C22 120.1(4) . . ?
O27 C25 Cd1 57.5(2) . 3_445 ?
O27 C25 C22 118.2(4) . . ?
C22 C25 Cd1 174.5(3) . 3_445 ?
C7 C8 C11 121.2(3) . . ?
C9 C8 C11 120.5(3) . . ?
C9 C8 C7 118.0(3) . . ?
C6 C5 C3 120.1(4) . . ?
C10 C5 C6 119.0(3) . . ?
C10 C5 C3 120.8(4) . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(3) . . ?
C22 C21 H21 119.8 . . ?
C5 C6 H6 119.8 . . ?
C5 C6 C7 120.5(4) . . ?
C7 C6 H6 119.8 . . ?
C8 C7 H7 119.5 . . ?
C6 C7 C8 121.1(3) . . ?
C6 C7 H7 119.5 . . ?
C21 C22 C25 121.3(4) . . ?
C23 C22 C25 119.5(4) . . ?
C23 C22 C21 119.2(4) . . ?
C24 C23 C22 120.6(4) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C14 C16 H16 119.6 7_567 . ?
C15 C16 C14 120.8(4) . 7_567 ?
C15 C16 H16 119.6 . . ?
O2 C3 C5 118.0(4) . . ?
O4 C3 O2 122.4(4) . . ?
O4 C3 C5 119.6(4) . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.7(4) . . ?
C10 C9 H9 119.7 . . ?
C5 C10 C9 120.7(4) . . ?
C5 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.7(4) . . ?
C16 C15 H15 119.6 . . ?

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 O26 C25 O27 -2.8(6) 3_445 . . . ?
Cd1 O26 C25 C22 176.1(5) 3_445 . . . ?
Cd1 O2 C3 O4 -17.5(7) . . . . ?
Cd1 O2 C3 C5 159.9(4) . . . . ?
Cd1 O27 C25 O26 3.0(6) 3_445 . . . ?
Cd1 O27 C25 C22 -176.0(5) 3_445 . . . ?
O26 C25 C22 C21 -12.0(8) . . . . ?
O26 C25 C22 C23 170.3(5) . . . . ?
N17 C18 C11 N12 1.1(4) . . . . ?
N17 C18 C11 C8 -172.0(4) . . . . ?
N17 C13 C14 C16 -22.1(7) . . . 7_567 ?
N17 C13 C14 C15 158.7(5) . . . . ?
N12 C13 C14 C16 155.8(5) . . . 7_567 ?
N12 C13 C14 C15 -23.4(7) . . . . ?
N12 C11 C8 C7 -136.6(4) . . . . ?
N12 C11 C8 C9 37.2(6) . . . . ?
O27 C25 C22 C21 167.0(5) . . . . ?
O27 C25 C22 C23 -10.7(8) . . . . ?
C19 C18 C11 N12 179.1(4) . . . . ?
C19 C18 C11 C8 5.9(8) . . . . ?
C19 C24 C23 C22 -0.8(8) . . . . ?
C19 C20 C21 C22 0.8(7) . . . . ?
C18 N17 C13 N12 0.0(5) . . . . ?
C18 N17 C13 C14 178.2(4) . . . . ?
C18 C19 C24 C23 -178.2(4) . . . . ?
C18 C19 C20 C21 178.2(4) . . . . ?
C18 C11 C8 C7 36.0(7) . . . . ?
C18 C11 C8 C9 -150.3(5) . . . . ?
C13 N17 C18 C19 -179.0(3) . . . . ?
C13 N17 C18 C11 -0.7(4) . . . . ?
C13 N12 C11 C18 -1.1(5) . . . . ?
C13 N12 C11 C8 172.8(4) . . . . ?
C13 C14 C15 C16 179.1(5) . . . . ?
C11 N12 C13 N17 0.7(5) . . . . ?
C11 N12 C13 C14 -177.4(4) . . . . ?
C11 C8 C7 C6 171.7(4) . . . . ?
C11 C8 C9 C10 -173.1(5) . . . . ?
C24 C19 C18 N17 33.7(6) . . . . ?
C24 C19 C18 C11 -144.0(5) . . . . ?
C24 C19 C20 C21 -0.9(6) . . . . ?
C20 C19 C18 N17 -145.3(4) . . . . ?
C20 C19 C18 C11 36.9(7) . . . . ?
C20 C19 C24 C23 0.9(7) . . . . ?
C20 C21 C22 C25 -178.4(5) . . . . ?
C20 C21 C22 C23 -0.7(7) . . . . ?
C14 C16 C15 C14 0.1(10) 7_567 . . . ?
C25 C22 C23 C24 178.4(5) . . . . ?
C8 C9 C10 C5 1.8(9) . . . . ?
C5 C6 C7 C8 1.0(6) . . . . ?
C21 C22 C23 C24 0.7(8) . . . . ?
C6 C5 C3 O2 5.2(8) . . . . ?
C6 C5 C3 O4 -177.3(5) . . . . ?
C6 C5 C10 C9 -3.1(8) . . . . ?
C7 C8 C9 C10 0.9(8) . . . . ?
C16 C14 C15 C16 -0.1(9) 7_567 . . . ?
C3 C5 C6 C7 -174.4(4) . . . . ?
C3 C5 C10 C9 173.0(5) . . . . ?
C9 C8 C7 C6 -2.3(6) . . . . ?
C10 C5 C6 C7 1.7(7) . . . . ?
C10 C5 C3 O2 -170.8(6) . . . . ?
C10 C5 C3 O4 6.7(8) . . . . ?

_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 -0.868 0.000 -0.456 1140.9 216.8 ?
2 -0.747 0.500 -0.354 1140.9 216.8 ?

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