# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_p
_audit_block_doi                 10.5517/ccdc.csd.cc2jzjgj
_database_code_depnum_ccdc_archive 'CCDC 2353038'
loop_
_audit_author_name
_audit_author_address
'Bao Li'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2024-05-04 deposited with the CCDC.	2024-06-20 downloaded from the CCDC.
;
_audit_creation_date             2024-03-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H20 Cd N4 O8'
_chemical_formula_sum            'C40 H20 Cd N4 O8'
_chemical_formula_weight         797.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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                   20.0697(7)
_cell_length_b                   18.6744(6)
_cell_length_c                   13.6622(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.4630(10)
_cell_angle_gamma                90
_cell_volume                     4979.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      21.86
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.481
_exptl_absorpt_correction_T_max  0.7258
_exptl_absorpt_correction_T_min  0.5637
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1506 before and 0.1138 after correction.
The Ratio of minimum to maximum transmission is 0.7767.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.063
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   0.726
_exptl_transmission_factor_min   0.564
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0414
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            19707
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        23.271
_diffrn_reflns_theta_max         23.271
_diffrn_reflns_theta_min         1.509
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3323
_reflns_number_total             3463
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3463
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0616
_refine_ls_restrained_S_all      1.126
_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)+(0.1238P)²+25.6196P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.1971
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C16(H16), C6(H6), C5(H5), C4(H4), C3(H3), C9(H9), C10(H10),
 C18(H18), C17(H17)
;
_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 0.15098(3) 0.750000 0.0311(3) Uani 1 2 d S T P . .
O4 O 0.8903(2) 0.5892(2) 0.6889(3) 0.0480(10) Uani 1 1 d . . . . .
O1 O 0.5679(2) 0.2263(2) 0.6898(3) 0.0514(11) Uani 1 1 d . . . . .
N1 N 0.7781(3) 0.3527(2) 0.2458(4) 0.0395(12) Uani 1 1 d . . . . .
N2 N 0.6822(3) 0.2911(3) 0.2301(4) 0.0467(12) Uani 1 1 d . . . . .
O3 O 0.9773(3) 0.5625(4) 0.6275(4) 0.089(2) Uani 1 1 d . . . . .
C8 C 0.7549(3) 0.3670(3) 0.3318(4) 0.0389(13) Uani 1 1 d . . . . .
C7 C 0.7942(3) 0.4145(3) 0.4099(4) 0.0415(13) Uani 1 1 d . . . . .
C13 C 0.6957(3) 0.3266(4) 0.3225(4) 0.0420(13) Uani 1 1 d . . . . .
C12 C 0.7323(3) 0.3071(3) 0.1873(4) 0.0420(14) Uani 1 1 d . . . . .
C15 C 0.6836(3) 0.3060(3) 0.4972(4) 0.0405(13) Uani 1 1 d . . . . .
H15 H 0.730226 0.314576 0.520766 0.049 Uiso 1 1 calc R U . . .
O2 O 0.4746(3) 0.2327(5) 0.5747(5) 0.115(3) Uani 1 1 d . . . . .
C19 C 0.5756(3) 0.2723(4) 0.5315(5) 0.0518(16) Uani 1 1 d . . . . .
C11 C 0.7415(3) 0.2786(4) 0.0904(4) 0.0472(15) Uani 1 1 d . . . . .
C16 C 0.6449(3) 0.2859(3) 0.5645(5) 0.0450(14) Uani 1 1 d . . . . .
H16 H 0.665805 0.281467 0.632520 0.054 Uiso 1 1 calc R U . . .
C6 C 0.7623(3) 0.4589(3) 0.4648(5) 0.0491(15) Uani 1 1 d . . . . .
H6 H 0.714858 0.458568 0.454713 0.059 Uiso 1 1 calc R U . . .
C5 C 0.8022(3) 0.5046(4) 0.5364(5) 0.0497(16) Uani 1 1 d . . . . .
H5 H 0.780613 0.535290 0.572746 0.060 Uiso 1 1 calc R U . . .
C4 C 0.8652(3) 0.4155(4) 0.4264(5) 0.0537(17) Uani 1 1 d . . . . .
H4 H 0.886975 0.385405 0.389407 0.064 Uiso 1 1 calc R U . . .
C2 C 0.8726(4) 0.5053(4) 0.5543(5) 0.0533(17) Uani 1 1 d . . . . .
C14 C 0.6540(3) 0.3137(3) 0.3949(5) 0.0443(14) Uani 1 1 d . . . . .
C1 C 0.9166(3) 0.5551(4) 0.6285(5) 0.0528(17) Uani 1 1 d . . . . .
C3 C 0.9036(4) 0.4611(4) 0.4978(5) 0.0603(19) Uani 1 1 d . . . . .
H3 H 0.951008 0.461848 0.507547 0.072 Uiso 1 1 calc R U . . .
C9 C 0.8055(3) 0.2774(5) 0.0707(6) 0.067(2) Uani 1 1 d . . . . .
H9 H 0.843189 0.295340 0.117311 0.081 Uiso 1 1 calc R U . . .
C20 C 0.5362(3) 0.2416(4) 0.6029(6) 0.0582(18) Uani 1 1 d . . . . .
C10 C 0.6867(3) 0.2519(5) 0.0221(5) 0.064(2) Uani 1 1 d . . . . .
H10 H 0.643581 0.252790 0.036275 0.077 Uiso 1 1 calc R U . . .
C18 C 0.5456(3) 0.2825(5) 0.4302(5) 0.064(2) Uani 1 1 d . . . . .
H18 H 0.498692 0.275130 0.407139 0.077 Uiso 1 1 calc R U . . .
C17 C 0.5834(3) 0.3033(5) 0.3632(5) 0.062(2) Uani 1 1 d . . . . .
H17 H 0.561713 0.310507 0.295944 0.074 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 O4 2.454(4) 3_445 ?
Cd1 O4 2.454(4) 4_646 ?
Cd1 O1 2.244(4) 2_656 ?
Cd1 O1 2.244(4) . ?
Cd1 O3 2.321(5) 4_646 ?
Cd1 O3 2.321(5) 3_445 ?
Cd1 C1 2.733(6) 4_646 ?
Cd1 C1 2.733(6) 3_445 ?
O4 C1 1.252(7) . ?
O1 C20 1.242(9) . ?
N1 C8 1.386(8) . ?
N1 C12 1.366(8) . ?
N2 C13 1.395(8) . ?
N2 C12 1.309(8) . ?
O3 C1 1.229(8) . ?
C8 C7 1.468(8) . ?
C8 C13 1.387(9) . ?
C7 C6 1.372(9) . ?
C7 C4 1.390(9) . ?
C13 C14 1.457(8) . ?
C12 C11 1.479(8) . ?
C15 H15 0.9300 . ?
C15 C16 1.387(8) . ?
C15 C14 1.393(8) . ?
O2 C20 1.217(9) . ?
C19 C16 1.382(9) . ?
C19 C20 1.505(9) . ?
C19 C18 1.388(10) . ?
C11 C9 1.373(9) . ?
C11 C10 1.361(9) . ?
C16 H16 0.9300 . ?
C6 H6 0.9300 . ?
C6 C5 1.401(9) . ?
C5 H5 0.9300 . ?
C5 C2 1.376(10) . ?
C4 H4 0.9300 . ?
C4 C3 1.387(9) . ?
C2 C1 1.502(9) . ?
C2 C3 1.374(10) . ?
C14 C17 1.395(9) . ?
C3 H3 0.9300 . ?
C9 H9 0.9300 . ?
C9 C10 1.422(9) 7_655 ?
C10 H10 0.9300 . ?
C18 H18 0.9300 . ?
C18 C17 1.375(9) . ?
C17 H17 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Cd1 O4 123.9(2) 3_445 4_646 ?
O4 Cd1 C1 105.83(18) 3_445 4_646 ?
O4 Cd1 C1 27.26(16) 4_646 4_646 ?
O4 Cd1 C1 27.26(16) 3_445 3_445 ?
O4 Cd1 C1 105.83(18) 4_646 3_445 ?
O1 Cd1 O4 81.15(15) . 4_646 ?
O1 Cd1 O4 81.15(15) 2_656 3_445 ?
O1 Cd1 O4 138.04(16) . 3_445 ?
O1 Cd1 O4 138.04(16) 2_656 4_646 ?
O1 Cd1 O1 102.3(2) . 2_656 ?
O1 Cd1 O3 132.61(19) 2_656 3_445 ?
O1 Cd1 O3 102.50(18) 2_656 4_646 ?
O1 Cd1 O3 102.50(18) . 3_445 ?
O1 Cd1 O3 132.61(19) . 4_646 ?
O1 Cd1 C1 121.76(18) 2_656 4_646 ?
O1 Cd1 C1 107.16(18) . 4_646 ?
O1 Cd1 C1 107.16(18) 2_656 3_445 ?
O1 Cd1 C1 121.76(18) . 3_445 ?
O3 Cd1 O4 53.82(15) 4_646 4_646 ?
O3 Cd1 O4 53.82(15) 3_445 3_445 ?
O3 Cd1 O4 85.4(2) 4_646 3_445 ?
O3 Cd1 O4 85.4(2) 3_445 4_646 ?
O3 Cd1 O3 89.1(4) 3_445 4_646 ?
O3 Cd1 C1 87.8(2) 4_646 3_445 ?
O3 Cd1 C1 26.58(18) 3_445 3_445 ?
O3 Cd1 C1 87.8(2) 3_445 4_646 ?
O3 Cd1 C1 26.58(18) 4_646 4_646 ?
C1 Cd1 C1 98.2(3) 3_445 4_646 ?
C1 O4 Cd1 88.8(4) . 3 ?
C20 O1 Cd1 105.9(4) . . ?
C12 N1 C8 107.6(5) . . ?
C12 N2 C13 106.7(5) . . ?
C1 O3 Cd1 95.8(4) . 3 ?
N1 C8 C7 120.2(5) . . ?
N1 C8 C13 105.5(5) . . ?
C13 C8 C7 134.3(5) . . ?
C6 C7 C8 121.5(6) . . ?
C6 C7 C4 119.6(6) . . ?
C4 C7 C8 118.9(5) . . ?
N2 C13 C14 120.9(5) . . ?
C8 C13 N2 108.9(5) . . ?
C8 C13 C14 130.0(6) . . ?
N1 C12 C11 122.7(5) . . ?
N2 C12 N1 111.3(5) . . ?
N2 C12 C11 125.9(5) . . ?
C16 C15 H15 119.3 . . ?
C16 C15 C14 121.3(5) . . ?
C14 C15 H15 119.3 . . ?
C16 C19 C20 120.0(6) . . ?
C16 C19 C18 118.1(6) . . ?
C18 C19 C20 121.8(6) . . ?
C9 C11 C12 120.0(6) . . ?
C10 C11 C12 119.8(5) . . ?
C10 C11 C9 120.2(6) . . ?
C15 C16 H16 119.7 . . ?
C19 C16 C15 120.7(6) . . ?
C19 C16 H16 119.7 . . ?
C7 C6 H6 120.5 . . ?
C7 C6 C5 119.1(6) . . ?
C5 C6 H6 120.5 . . ?
C6 C5 H5 119.1 . . ?
C2 C5 C6 121.8(6) . . ?
C2 C5 H5 119.1 . . ?
C7 C4 H4 119.9 . . ?
C3 C4 C7 120.2(6) . . ?
C3 C4 H4 119.9 . . ?
C5 C2 C1 122.9(6) . . ?
C3 C2 C5 118.3(6) . . ?
C3 C2 C1 118.7(6) . . ?
C15 C14 C13 121.3(5) . . ?
C15 C14 C17 117.5(6) . . ?
C17 C14 C13 121.0(6) . . ?
O4 C1 Cd1 63.9(3) . 3 ?
O4 C1 C2 119.2(6) . . ?
O3 C1 Cd1 57.7(3) . 3 ?
O3 C1 O4 121.5(6) . . ?
O3 C1 C2 119.3(6) . . ?
C2 C1 Cd1 175.1(5) . 3 ?
C4 C3 H3 119.5 . . ?
C2 C3 C4 121.0(6) . . ?
C2 C3 H3 119.5 . . ?
C11 C9 H9 120.6 . . ?
C11 C9 C10 118.9(6) . 7_655 ?
C10 C9 H9 120.6 7_655 . ?
O1 C20 C19 118.5(6) . . ?
O2 C20 O1 121.8(7) . . ?
O2 C20 C19 119.7(7) . . ?
C11 C10 C9 120.9(6) . 7_655 ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 7_655 . ?
C19 C18 H18 119.2 . . ?
C17 C18 C19 121.6(6) . . ?
C17 C18 H18 119.2 . . ?
C14 C17 H17 119.6 . . ?
C18 C17 C14 120.7(6) . . ?
C18 C17 H17 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 O4 C1 O3 3.1(8) 3 . . . ?
Cd1 O4 C1 C2 -175.7(6) 3 . . . ?
Cd1 O1 C20 O2 19.0(10) . . . . ?
Cd1 O1 C20 C19 -161.5(5) . . . . ?
Cd1 O3 C1 O4 -3.3(9) 3 . . . ?
Cd1 O3 C1 C2 175.5(6) 3 . . . ?
N1 C8 C7 C6 145.6(6) . . . . ?
N1 C8 C7 C4 -32.8(9) . . . . ?
N1 C8 C13 N2 -2.5(7) . . . . ?
N1 C8 C13 C14 172.0(6) . . . . ?
N1 C12 C11 C9 21.5(10) . . . . ?
N1 C12 C11 C10 -160.3(7) . . . . ?
N2 C13 C14 C15 137.4(7) . . . . ?
N2 C13 C14 C17 -37.8(10) . . . . ?
N2 C12 C11 C9 -156.0(7) . . . . ?
N2 C12 C11 C10 22.1(11) . . . . ?
C8 N1 C12 N2 -0.5(7) . . . . ?
C8 N1 C12 C11 -178.3(6) . . . . ?
C8 C7 C6 C5 -178.1(6) . . . . ?
C8 C7 C4 C3 178.3(6) . . . . ?
C8 C13 C14 C15 -36.5(11) . . . . ?
C8 C13 C14 C17 148.3(8) . . . . ?
C7 C8 C13 N2 -179.8(7) . . . . ?
C7 C8 C13 C14 -5.3(13) . . . . ?
C7 C6 C5 C2 -1.2(10) . . . . ?
C7 C4 C3 C2 0.9(12) . . . . ?
C13 N2 C12 N1 -1.1(7) . . . . ?
C13 N2 C12 C11 176.6(6) . . . . ?
C13 C8 C7 C6 -37.4(11) . . . . ?
C13 C8 C7 C4 144.1(8) . . . . ?
C13 C14 C17 C18 172.0(8) . . . . ?
C12 N1 C8 C7 179.6(5) . . . . ?
C12 N1 C8 C13 1.8(7) . . . . ?
C12 N2 C13 C8 2.3(7) . . . . ?
C12 N2 C13 C14 -172.8(6) . . . . ?
C12 C11 C9 C10 178.5(7) . . . 7_655 ?
C12 C11 C10 C9 -178.5(7) . . . 7_655 ?
C15 C14 C17 C18 -3.4(12) . . . . ?
C19 C18 C17 C14 1.1(14) . . . . ?
C16 C15 C14 C13 -172.7(6) . . . . ?
C16 C15 C14 C17 2.6(10) . . . . ?
C16 C19 C20 O1 -2.9(11) . . . . ?
C16 C19 C20 O2 176.7(8) . . . . ?
C16 C19 C18 C17 2.1(12) . . . . ?
C6 C7 C4 C3 -0.1(11) . . . . ?
C6 C5 C2 C1 178.3(6) . . . . ?
C6 C5 C2 C3 1.9(11) . . . . ?
C5 C2 C1 O4 12.3(11) . . . . ?
C5 C2 C1 O3 -166.6(8) . . . . ?
C5 C2 C3 C4 -1.7(12) . . . . ?
C4 C7 C6 C5 0.3(10) . . . . ?
C14 C15 C16 C19 0.5(10) . . . . ?
C1 C2 C3 C4 -178.3(7) . . . . ?
C3 C2 C1 O4 -171.3(7) . . . . ?
C3 C2 C1 O3 9.8(12) . . . . ?
C9 C11 C10 C9 -0.3(15) . . . 7_655 ?
C20 C19 C16 C15 172.3(6) . . . . ?
C20 C19 C18 C17 -172.9(8) . . . . ?
C10 C11 C9 C10 0.3(14) . . . 7_655 ?
C18 C19 C16 C15 -2.8(10) . . . . ?
C18 C19 C20 O1 172.0(7) . . . . ?
C18 C19 C20 O2 -8.4(13) . . . . ?

_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 -0.619 0.000 -0.286 1141.4 257.2 ?
2 -0.937 0.500 -0.361 1141.4 257.2 ?

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