# 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 2019

####################################################################### 
# 
# 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_CP1
_database_code_depnum_ccdc_archive 'CCDC 1905640'
loop_
_audit_author_name
_audit_author_address
'Tuhina Mondal'
;IACS
India
;
_audit_update_record             
;
2019-03-26 deposited with the CCDC.	2019-11-22 downloaded from the CCDC.
;
_audit_creation_date             2019-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H9 Cd N2 O8'
_chemical_formula_sum            'C18 H9 Cd N2 O8'
_chemical_formula_weight         493.67
_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                   21.989(2)
_cell_length_b                   11.1499(9)
_cell_length_c                   19.1729(17)
_cell_angle_alpha                90
_cell_angle_beta                 114.252(5)
_cell_angle_gamma                90
_cell_volume                     4285.9(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5268
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.309
_cell_measurement_theta_min      2.330
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.062
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6784
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0723 before and 0.0550 after correction. The Ratio of minimum to maximum transmission is 0.9097. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.351
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.135
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24332
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         2.032
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3929
_reflns_number_total             4384
_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 V8.18C (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.18C (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.753
_refine_diff_density_min         -1.840
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         4384
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0801
_refine_ls_restrained_S_all      0.972
_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)+(0.0741P)²+231.2995P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2015
_refine_ls_wR_factor_ref         0.2057
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C15) = Uanis(C16)
Uanis(N2) = Uanis(N1)
4. Others
 Fixed Sof: C2(0.5) C3(0.5) C4(0.5) C5(0.5) C6(0.5) C7(0.5) C8(0.5) C9(0.5)
 C10(0.5) C11(0.5) C1A(0.5) C1B(0.5) C1C(0.5) C1D(0.5) C1E(0.5) C0AA(0.5)
5.a Free rotating group:
 C2(C3,C4,C5,C6,C7), C8(C9,C10,C11,C1A,C1B)
5.b Ternary CH refined with riding coordinates:
 C19(H19)
5.c Aromatic/amide H refined with riding coordinates:
 N2(H2), C13(H13), C14(H14), C15(H15), C17(H17)
5.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C)
;
_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 0.23292(3) 0.29841(5) 0.33652(3) 0.0207(2) Uani 1 1 d . . . . .
O1 O 0.1371(3) 0.3138(5) 0.2267(3) 0.0287(14) Uani 1 1 d . . . . .
O2 O 0.2017(3) 0.4692(6) 0.2405(3) 0.0295(14) Uani 1 1 d . . . . .
O4 O 0.2729(3) 0.1458(5) 0.4361(3) 0.0307(15) Uani 1 1 d . . . . .
O3 O 0.1865(3) 0.1027(5) 0.3324(3) 0.0273(13) Uani 1 1 d . . . . .
O8 O 0.2887(4) 0.2057(6) 0.2718(4) 0.0369(16) Uani 1 1 d . . . . .
O7 O 0.1744(3) 0.3702(5) 0.4045(3) 0.0254(13) Uani 1 1 d . . . . .
O5 O 0.4329(3) 0.2729(6) 0.6179(3) 0.0276(14) Uani 1 1 d . . . . .
N1 N 0.3250(5) 0.4179(7) 0.4027(4) 0.0398(16) Uani 1 1 d . . . . .
N2 N 0.4566(5) 0.4664(7) 0.5998(4) 0.0398(16) Uani 1 1 d . . . . .
H2 H 0.480818 0.526825 0.622758 0.048 Uiso 1 1 calc R . . . .
C12 C 0.1500(5) 0.4113(7) 0.2029(5) 0.0268(19) Uani 1 1 d . . . . .
C13 C 0.3399(4) 0.5116(8) 0.3684(5) 0.027(2) Uani 1 1 d . . . . .
H13 H 0.315861 0.521676 0.315972 0.033 Uiso 1 1 calc R . . . .
C14 C 0.3887(5) 0.5925(9) 0.4070(6) 0.037(2) Uani 1 1 d . . . . .
H14 H 0.397060 0.657286 0.381640 0.044 Uiso 1 1 calc R . . . .
C15 C 0.4248(6) 0.5765(10) 0.4832(5) 0.044(2) Uani 1 1 d . . . . .
H15 H 0.456965 0.632867 0.510571 0.053 Uiso 1 1 calc R . . . .
C16 C 0.4148(6) 0.4791(10) 0.5203(5) 0.044(2) Uani 1 1 d . . . . .
C17 C 0.3629(5) 0.4015(8) 0.4784(5) 0.031(2) Uani 1 1 d . . . . .
H17 H 0.353978 0.336491 0.503124 0.038 Uiso 1 1 calc R . . . .
C1 C 0.2276(5) 0.0743(8) 0.3972(5) 0.030(2) Uani 1 1 d . . . . .
C20 C 0.2932(11) 0.2521(14) 0.2089(10) 0.088(6) Uani 1 1 d . . . . .
H20A H 0.254360 0.230354 0.164217 0.131 Uiso 1 1 calc GR . . . .
H20B H 0.332303 0.221052 0.204630 0.131 Uiso 1 1 calc GR . . . .
H20C H 0.296290 0.337923 0.213122 0.131 Uiso 1 1 calc GR . . . .
C18 C 0.4612(7) 0.3662(10) 0.6419(5) 0.048(3) Uani 1 1 d . U . . .
O6 O 0.5611(3) 0.4800(6) 0.7411(4) 0.0339(15) Uani 1 1 d . . . . .
C19 C 0.5192(5) 0.3761(10) 0.7271(7) 0.047(3) Uani 1 1 d . U . . .
H19 H 0.546900 0.303805 0.738434 0.056 Uiso 1 1 calc R . . . .
C2 C 0.1764(5) -0.1127(13) 0.4101(8) 0.051(6) Uiso 0.5 1 d . . P A -1
C3 C 0.1758(4) -0.2273(12) 0.4390(8) 0.051(6) Uiso 0.5 1 d G . P A -1
C4 C 0.2351(5) -0.2791(9) 0.4900(8) 0.028(4) Uiso 0.5 1 d G . P A -1
C5 C 0.2950(4) -0.2164(9) 0.5122(7) 0.026(4) Uiso 0.5 1 d G . P A -1
C6 C 0.2956(5) -0.1018(9) 0.4833(6) 0.010(3) Uiso 0.5 1 d G . P A -1
C7 C 0.2363(6) -0.0499(9) 0.4323(8) 0.038(6) Uiso 0.5 1 d G . P A -1
C8 C -0.0172(5) 0.4394(10) 0.0263(6) 0.030(4) Uiso 0.5 1 d . . P B -1
C9 C 0.0302(6) 0.3996(10) 0.0966(6) 0.028(4) Uiso 0.5 1 d G . P B -1
C10 C 0.0928(6) 0.4539(11) 0.1287(5) 0.019(4) Uiso 0.5 1 d G . P B -1
C11 C 0.1080(4) 0.5478(11) 0.0906(7) 0.035(4) Uiso 0.5 1 d G . P B -1
C1A C 0.0606(5) 0.5875(9) 0.0203(6) 0.028(4) Uiso 0.5 1 d G . P B -1
C1B C -0.0020(5) 0.5333(10) -0.0118(5) 0.020(3) Uiso 0.5 1 d G . P B -1
C1C C 0.0503(9) 0.4193(15) 0.0863(9) 0.019(3) Uiso 0.5 1 d . . P . .
C1D C 0.2654(10) -0.0969(17) 0.4824(11) 0.029(4) Uiso 0.5 1 d . . P . .
C1E C 0.1105(10) 0.4650(15) 0.1275(9) 0.016(4) Uiso 0.5 1 d . . P B .
C0AA C 0.2148(10) -0.0451(14) 0.4238(10) 0.016(3) Uiso 0.5 1 d . . P A .


_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 2.293(6) . ?
Cd1 O2 2.539(6) . ?
Cd1 O4 2.435(6) . ?
Cd1 O3 2.396(6) . ?
Cd1 O8 2.317(7) . ?
Cd1 O7 2.318(6) . ?
Cd1 N1 2.319(8) . ?
O1 C12 1.256(10) . ?
O2 C12 1.247(11) . ?
O4 C1 1.254(11) . ?
O3 C1 1.239(11) . ?
O8 C20 1.353(16) . ?
O5 C18 1.202(13) . ?
N1 C13 1.345(12) . ?
N1 C17 1.357(11) . ?
N2 H2 0.8600 . ?
N2 C16 1.427(11) . ?
N2 C18 1.358(13) . ?
C12 C10 1.536(12) . ?
C12 C1E 1.474(18) . ?
C13 H13 0.9300 . ?
C13 C14 1.364(13) . ?
C14 H14 0.9300 . ?
C14 C15 1.358(13) . ?
C15 H15 0.9300 . ?
C15 C16 1.365(15) . ?
C16 C17 1.393(14) . ?
C17 H17 0.9300 . ?
C1 C7 1.518(12) . ?
C1 C0AA 1.494(17) . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18 C19 1.611(15) . ?
O6 C19 1.434(12) . ?
C19 C19 1.45(2) 2_656 ?
C19 H19 0.9800 . ?
C2 C3 1.3946 . ?
C2 C7 1.3942 . ?
C2 C1D 1.89(2) . ?
C2 C0AA 1.08(2) . ?
C3 C4 1.3943 . ?
C4 C5 1.3945 . ?
C5 C6 1.3946 . ?
C5 C1D 1.49(2) . ?
C6 C7 1.3942 . ?
C6 C1D 0.658(19) . ?
C6 C0AA 1.79(2) . ?
C7 C1D 1.05(2) . ?
C8 C9 1.3945 . ?
C8 C1B 1.3941 . ?
C8 C1C 1.475(19) . ?
C9 C10 1.3951 . ?
C9 C1C 0.596(18) . ?
C9 C1E 1.77(2) . ?
C10 C11 1.3943 . ?
C10 C1C 1.03(2) . ?
C11 C1A 1.3946 . ?
C11 C1C 1.894(18) . ?
C11 C1E 1.15(2) . ?
C1A C1B 1.3946 . ?
C1C C1E 1.33(2) . ?
C1D C0AA 1.34(3) . ?

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 O2 53.5(2) . . ?
O1 Cd1 O4 132.2(2) . . ?
O1 Cd1 O3 79.6(2) . . ?
O1 Cd1 O8 91.7(2) . . ?
O1 Cd1 O7 88.7(2) . . ?
O1 Cd1 N1 136.6(2) . . ?
O4 Cd1 O2 174.3(2) . . ?
O3 Cd1 O2 132.42(19) . . ?
O3 Cd1 O4 53.2(2) . . ?
O8 Cd1 O2 89.5(2) . . ?
O8 Cd1 O4 90.5(2) . . ?
O8 Cd1 O3 83.6(2) . . ?
O8 Cd1 O7 173.7(2) . . ?
O8 Cd1 N1 90.8(3) . . ?
O7 Cd1 O2 95.8(2) . . ?
O7 Cd1 O4 84.6(2) . . ?
O7 Cd1 O3 90.3(2) . . ?
O7 Cd1 N1 93.2(3) . . ?
N1 Cd1 O2 83.2(2) . . ?
N1 Cd1 O4 91.1(2) . . ?
N1 Cd1 O3 143.7(2) . . ?
C12 O1 Cd1 98.0(5) . . ?
C12 O2 Cd1 86.7(5) . . ?
C1 O4 Cd1 92.0(5) . . ?
C1 O3 Cd1 94.3(5) . . ?
C20 O8 Cd1 123.8(8) . . ?
C13 N1 Cd1 120.8(6) . . ?
C13 N1 C17 117.6(8) . . ?
C17 N1 Cd1 121.5(7) . . ?
C16 N2 H2 117.5 . . ?
C18 N2 H2 117.5 . . ?
C18 N2 C16 125.1(9) . . ?
O1 C12 C10 112.5(8) . . ?
O1 C12 C1E 125.4(11) . . ?
O2 C12 O1 121.7(8) . . ?
O2 C12 C10 125.5(8) . . ?
O2 C12 C1E 112.7(10) . . ?
C1E C12 C10 15.8(8) . . ?
N1 C13 H13 118.6 . . ?
N1 C13 C14 122.9(8) . . ?
C14 C13 H13 118.6 . . ?
C13 C14 H14 120.7 . . ?
C15 C14 C13 118.6(9) . . ?
C15 C14 H14 120.7 . . ?
C14 C15 H15 119.4 . . ?
C14 C15 C16 121.1(9) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 N2 117.7(9) . . ?
C15 C16 C17 117.6(8) . . ?
C17 C16 N2 124.7(9) . . ?
N1 C17 C16 122.0(9) . . ?
N1 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
O4 C1 C7 113.1(9) . . ?
O4 C1 C0AA 125.4(10) . . ?
O3 C1 O4 120.5(8) . . ?
O3 C1 C7 125.7(9) . . ?
O3 C1 C0AA 114.0(11) . . ?
C0AA C1 C7 16.6(8) . . ?
O8 C20 H20A 109.5 . . ?
O8 C20 H20B 109.5 . . ?
O8 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O5 C18 N2 125.7(9) . . ?
O5 C18 C19 121.1(9) . . ?
N2 C18 C19 112.4(9) . . ?
C18 C19 H19 109.2 . . ?
O6 C19 C18 115.2(9) . . ?
O6 C19 C19 112.1(8) . 2_656 ?
O6 C19 H19 109.2 . . ?
C19 C19 C18 101.5(11) 2_656 . ?
C19 C19 H19 109.2 2_656 . ?
C3 C2 C1D 88.3(7) . . ?
C7 C2 C3 120.0 . . ?
C7 C2 C1D 33.3(7) . . ?
C0AA C2 C3 132.6(11) . . ?
C0AA C2 C7 14.1(11) . . ?
C0AA C2 C1D 44.3(11) . . ?
C4 C3 C2 120.0 . . ?
C3 C4 C5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 C1D 97.0(8) . . ?
C6 C5 C1D 26.1(8) . . ?
C5 C6 C0AA 114.1(7) . . ?
C7 C6 C5 120.0 . . ?
C7 C6 C0AA 6.9(7) . . ?
C1D C6 C5 85.0(19) . . ?
C1D C6 C7 46.0(19) . . ?
C1D C6 C0AA 39.4(19) . . ?
C2 C7 C1 113.1(9) . . ?
C2 C7 C6 120.0 . . ?
C6 C7 C1 126.9(9) . . ?
C1D C7 C1 141.2(16) . . ?
C1D C7 C2 100.0(11) . . ?
C1D C7 C6 26.8(11) . . ?
C9 C8 C1C 23.8(7) . . ?
C1B C8 C9 120.0 . . ?
C1B C8 C1C 98.1(7) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 C1E 116.0(7) . . ?
C10 C9 C1E 6.5(8) . . ?
C1C C9 C8 85.7(19) . . ?
C1C C9 C10 41.7(19) . . ?
C1C C9 C1E 35.4(19) . . ?
C9 C10 C12 124.0(8) . . ?
C11 C10 C12 115.9(8) . . ?
C11 C10 C9 120.0 . . ?
C1C C10 C12 138.4(14) . . ?
C1C C10 C9 22.6(10) . . ?
C1C C10 C11 101.7(10) . . ?
C10 C11 C1A 120.0 . . ?
C10 C11 C1C 32.2(6) . . ?
C1A C11 C1C 88.6(6) . . ?
C1E C11 C10 15.5(11) . . ?
C1E C11 C1A 132.6(11) . . ?
C1E C11 C1C 44.1(11) . . ?
C1B C1A C11 120.0 . . ?
C8 C1B C1A 120.0 . . ?
C8 C1C C11 111.2(11) . . ?
C9 C1C C8 70.5(18) . . ?
C9 C1C C10 116(3) . . ?
C9 C1C C11 147(3) . . ?
C9 C1C C1E 130(3) . . ?
C10 C1C C8 148.9(18) . . ?
C10 C1C C11 46.1(7) . . ?
C10 C1C C1E 14.1(11) . . ?
C1E C1C C8 147.2(15) . . ?
C1E C1C C11 36.8(9) . . ?
C5 C1D C2 110.9(12) . . ?
C6 C1D C2 138(2) . . ?
C6 C1D C5 68.9(18) . . ?
C6 C1D C7 107(2) . . ?
C6 C1D C0AA 123(3) . . ?
C7 C1D C2 46.7(8) . . ?
C7 C1D C5 144(2) . . ?
C7 C1D C0AA 15.5(11) . . ?
C0AA C1D C2 34.2(10) . . ?
C0AA C1D C5 141.9(17) . . ?
C12 C1E C9 105.3(12) . . ?
C11 C1E C12 142.2(18) . . ?
C11 C1E C9 109.6(14) . . ?
C11 C1E C1C 99.1(15) . . ?
C1C C1E C12 117.8(15) . . ?
C1C C1E C9 15.0(8) . . ?
C1 C0AA C6 104.8(12) . . ?
C2 C0AA C1 141.0(18) . . ?
C2 C0AA C6 112.4(14) . . ?
C2 C0AA C1D 101.5(16) . . ?
C1D C0AA C1 117.4(16) . . ?
C1D C0AA C6 18.1(9) . . ?

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 C12 O2 -3.2(10) . . . . ?
Cd1 O1 C12 C10 -177.5(7) . . . . ?
Cd1 O1 C12 C1E 171.9(11) . . . . ?
Cd1 O2 C12 O1 2.8(9) . . . . ?
Cd1 O2 C12 C10 176.4(10) . . . . ?
Cd1 O2 C12 C1E -172.8(10) . . . . ?
Cd1 O4 C1 O3 0.9(10) . . . . ?
Cd1 O4 C1 C7 172.1(8) . . . . ?
Cd1 O4 C1 C0AA -175.0(12) . . . . ?
Cd1 O3 C1 O4 -0.9(10) . . . . ?
Cd1 O3 C1 C7 -170.9(10) . . . . ?
Cd1 O3 C1 C0AA 175.4(10) . . . . ?
Cd1 N1 C13 C14 172.2(8) . . . . ?
Cd1 N1 C17 C16 -174.3(9) . . . . ?
O1 C12 C10 C9 8.0(13) . . . . ?
O1 C12 C10 C11 -167.8(7) . . . . ?
O1 C12 C10 C1C -15(3) . . . . ?
O1 C12 C1E C9 21.7(17) . . . . ?
O1 C12 C1E C11 179(2) . . . . ?
O1 C12 C1E C1C 13(2) . . . . ?
O2 C12 C10 C9 -166.1(9) . . . . ?
O2 C12 C10 C11 18.1(14) . . . . ?
O2 C12 C10 C1C 170(2) . . . . ?
O2 C12 C1E C9 -162.9(10) . . . . ?
O2 C12 C1E C11 -6(3) . . . . ?
O2 C12 C1E C1C -171.9(13) . . . . ?
O4 C1 C7 C2 154.8(8) . . . . ?
O4 C1 C7 C6 -23.5(15) . . . . ?
O4 C1 C7 C1D 9(3) . . . . ?
O4 C1 C0AA C2 162(3) . . . . ?
O4 C1 C0AA C6 -35.7(16) . . . . ?
O4 C1 C0AA C1D -22(2) . . . . ?
O3 C1 C7 C2 -34.6(14) . . . . ?
O3 C1 C7 C6 147.1(10) . . . . ?
O3 C1 C7 C1D 179(2) . . . . ?
O3 C1 C0AA C2 -14(3) . . . . ?
O3 C1 C0AA C6 148.2(10) . . . . ?
O3 C1 C0AA C1D 162.1(14) . . . . ?
O5 C18 C19 O6 163.1(11) . . . . ?
O5 C18 C19 C19 -75.5(12) . . . 2_656 ?
N1 C13 C14 C15 1.4(17) . . . . ?
N2 C16 C17 N1 -179.6(11) . . . . ?
N2 C18 C19 O6 -7.5(15) . . . . ?
N2 C18 C19 C19 113.8(10) . . . 2_656 ?
C12 C10 C11 C1A 176.0(11) . . . . ?
C12 C10 C11 C1C 161.6(18) . . . . ?
C12 C10 C11 C1E 28(4) . . . . ?
C12 C10 C1C C8 154(2) . . . . ?
C12 C10 C1C C9 59(4) . . . . ?
C12 C10 C1C C11 -155(2) . . . . ?
C12 C10 C1C C1E -112(6) . . . . ?
C13 N1 C17 C16 1.1(16) . . . . ?
C13 C14 C15 C16 2.7(19) . . . . ?
C14 C15 C16 N2 177.5(11) . . . . ?
C14 C15 C16 C17 -5(2) . . . . ?
C15 C16 C17 N1 2.7(18) . . . . ?
C16 N2 C18 O5 3(2) . . . . ?
C16 N2 C18 C19 173.3(11) . . . . ?
C17 N1 C13 C14 -3.2(16) . . . . ?
C1 C7 C1D C2 149(2) . . . . ?
C1 C7 C1D C5 -148(2) . . . . ?
C1 C7 C1D C6 -70(4) . . . . ?
C1 C7 C1D C0AA 118(6) . . . . ?
C18 N2 C16 C15 -168.2(13) . . . . ?
C18 N2 C16 C17 14(2) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C7 C1D C5 63(3) . . . . ?
C2 C7 C1D C6 141(2) . . . . ?
C2 C7 C1D C0AA -31(4) . . . . ?
C2 C1D C0AA C1 -178(3) . . . . ?
C2 C1D C0AA C6 -129(3) . . . . ?
C3 C2 C7 C1 -178.5(12) . . . . ?
C3 C2 C7 C6 0.0 . . . . ?
C3 C2 C7 C1D -19.1(12) . . . . ?
C3 C2 C1D C5 18.2(11) . . . . ?
C3 C2 C1D C6 99(4) . . . . ?
C3 C2 C1D C7 163.5(10) . . . . ?
C3 C2 C1D C0AA 178(2) . . . . ?
C3 C2 C0AA C1 173.4(15) . . . . ?
C3 C2 C0AA C6 12(3) . . . . ?
C3 C2 C0AA C1D -3(3) . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C3 C4 C5 C1D 13.2(8) . . . . ?
C4 C5 C6 C7 0.0 . . . . ?
C4 C5 C6 C1D 31.2(19) . . . . ?
C4 C5 C6 C0AA 4.0(10) . . . . ?
C4 C5 C1D C2 -18.3(11) . . . . ?
C4 C5 C1D C6 -153.2(16) . . . . ?
C4 C5 C1D C7 -63(3) . . . . ?
C4 C5 C1D C0AA -37(3) . . . . ?
C5 C6 C7 C1 178.2(14) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C5 C6 C7 C1D 46(3) . . . . ?
C5 C6 C1D C2 -98(3) . . . . ?
C5 C6 C1D C7 -142(2) . . . . ?
C5 C6 C1D C0AA -139(2) . . . . ?
C5 C6 C0AA C1 -177.7(8) . . . . ?
C5 C6 C0AA C2 -10(2) . . . . ?
C5 C6 C0AA C1D 46(3) . . . . ?
C5 C1D C0AA C1 -146(2) . . . . ?
C5 C1D C0AA C2 32(4) . . . . ?
C5 C1D C0AA C6 -97(4) . . . . ?
C6 C5 C1D C2 135(3) . . . . ?
C6 C5 C1D C7 91(3) . . . . ?
C6 C5 C1D C0AA 116(4) . . . . ?
C6 C7 C1D C2 -141(2) . . . . ?
C6 C7 C1D C5 -78(3) . . . . ?
C6 C7 C1D C0AA -172(4) . . . . ?
C6 C1D C0AA C1 -49(3) . . . . ?
C6 C1D C0AA C2 129(3) . . . . ?
C7 C1 C0AA C2 -152(6) . . . . ?
C7 C1 C0AA C6 10(3) . . . . ?
C7 C1 C0AA C1D 24(3) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C7 C2 C1D C5 -145(2) . . . . ?
C7 C2 C1D C6 -64(3) . . . . ?
C7 C2 C1D C0AA 14(2) . . . . ?
C7 C2 C0AA C1 143(7) . . . . ?
C7 C2 C0AA C6 -18(4) . . . . ?
C7 C2 C0AA C1D -33(5) . . . . ?
C7 C6 C1D C2 43(2) . . . . ?
C7 C6 C1D C5 142(2) . . . . ?
C7 C6 C1D C0AA 2.6(12) . . . . ?
C7 C6 C0AA C1 -28(7) . . . . ?
C7 C6 C0AA C2 140(9) . . . . ?
C7 C6 C0AA C1D -164(8) . . . . ?
C7 C1D C0AA C1 -39(4) . . . . ?
C7 C1D C0AA C2 138(6) . . . . ?
C7 C1D C0AA C6 9(4) . . . . ?
C8 C9 C10 C12 -175.6(12) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C10 C1C -39(3) . . . . ?
C8 C9 C1C C10 147(2) . . . . ?
C8 C9 C1C C11 99(4) . . . . ?
C8 C9 C1C C1E 150(3) . . . . ?
C8 C9 C1E C12 178.5(8) . . . . ?
C8 C9 C1E C11 13(2) . . . . ?
C8 C9 C1E C1C -34(3) . . . . ?
C8 C1C C1E C12 155(2) . . . . ?
C8 C1C C1E C9 119(5) . . . . ?
C8 C1C C1E C11 -17(4) . . . . ?
C9 C8 C1B C1A 0.0 . . . . ?
C9 C8 C1C C10 -108(4) . . . . ?
C9 C8 C1C C11 -145(3) . . . . ?
C9 C8 C1C C1E -134(4) . . . . ?
C9 C10 C11 C1A 0.0 . . . . ?
C9 C10 C11 C1C -14.3(11) . . . . ?
C9 C10 C11 C1E -148(5) . . . . ?
C9 C10 C1C C8 95(4) . . . . ?
C9 C10 C1C C11 146(2) . . . . ?
C9 C10 C1C C1E -171(4) . . . . ?
C9 C1C C1E C12 36(4) . . . . ?
C9 C1C C1E C11 -136(3) . . . . ?
C10 C12 C1E C9 -17(3) . . . . ?
C10 C12 C1E C11 140(6) . . . . ?
C10 C12 C1E C1C -26(3) . . . . ?
C10 C9 C1C C8 -147(2) . . . . ?
C10 C9 C1C C11 -48(3) . . . . ?
C10 C9 C1C C1E 3.0(13) . . . . ?
C10 C9 C1E C12 50(6) . . . . ?
C10 C9 C1E C11 -115(8) . . . . ?
C10 C9 C1E C1C -162(7) . . . . ?
C10 C11 C1A C1B 0.0 . . . . ?
C10 C11 C1C C8 154(2) . . . . ?
C10 C11 C1C C9 68(4) . . . . ?
C10 C11 C1C C1E -16.2(19) . . . . ?
C10 C11 C1E C12 -134(6) . . . . ?
C10 C11 C1E C9 23(3) . . . . ?
C10 C11 C1E C1C 34(4) . . . . ?
C10 C1C C1E C12 47(4) . . . . ?
C10 C1C C1E C9 11(5) . . . . ?
C10 C1C C1E C11 -125(5) . . . . ?
C11 C10 C1C C8 -52(3) . . . . ?
C11 C10 C1C C9 -146(2) . . . . ?
C11 C10 C1C C1E 43(4) . . . . ?
C11 C1A C1B C8 0.0 . . . . ?
C11 C1C C1E C12 171(2) . . . . ?
C11 C1C C1E C9 136(3) . . . . ?
C1A C11 C1C C8 -13.4(11) . . . . ?
C1A C11 C1C C9 -100(4) . . . . ?
C1A C11 C1C C10 -167.6(10) . . . . ?
C1A C11 C1C C1E 176.2(17) . . . . ?
C1A C11 C1E C12 -172.6(17) . . . . ?
C1A C11 C1E C9 -16(2) . . . . ?
C1A C11 C1E C1C -5(2) . . . . ?
C1B C8 C9 C10 -0.1 . . . . ?
C1B C8 C9 C1C -25(2) . . . . ?
C1B C8 C9 C1E -5.9(9) . . . . ?
C1B C8 C1C C9 158.4(17) . . . . ?
C1B C8 C1C C10 51(3) . . . . ?
C1B C8 C1C C11 13.5(11) . . . . ?
C1B C8 C1C C1E 24(3) . . . . ?
C1C C8 C9 C10 25(2) . . . . ?
C1C C8 C9 C1E 18.9(19) . . . . ?
C1C C8 C1B C1A -9.8(8) . . . . ?
C1C C9 C10 C12 -137(3) . . . . ?
C1C C9 C10 C11 39(3) . . . . ?
C1C C9 C1E C12 -148(3) . . . . ?
C1C C9 C1E C11 47(4) . . . . ?
C1C C10 C11 C1A 14.3(11) . . . . ?
C1C C10 C11 C1E -133(5) . . . . ?
C1C C11 C1A C1B 7.6(6) . . . . ?
C1C C11 C1E C12 -167(4) . . . . ?
C1C C11 C1E C9 -11.1(9) . . . . ?
C1D C2 C3 C4 -10.4(6) . . . . ?
C1D C2 C7 C1 -159.3(19) . . . . ?
C1D C2 C7 C6 19.1(12) . . . . ?
C1D C2 C0AA C1 177(4) . . . . ?
C1D C2 C0AA C6 15.1(10) . . . . ?
C1D C5 C6 C7 -31.1(19) . . . . ?
C1D C5 C6 C0AA -27.2(19) . . . . ?
C1D C6 C7 C1 132(3) . . . . ?
C1D C6 C7 C2 -46(3) . . . . ?
C1D C6 C0AA C1 137(3) . . . . ?
C1D C6 C0AA C2 -55(3) . . . . ?
C1E C12 C10 C9 155(4) . . . . ?
C1E C12 C10 C11 -21(3) . . . . ?
C1E C12 C10 C1C 131(5) . . . . ?
C1E C9 C10 C12 -121(7) . . . . ?
C1E C9 C10 C11 54(6) . . . . ?
C1E C9 C10 C1C 15(6) . . . . ?
C1E C9 C1C C8 -150(3) . . . . ?
C1E C9 C1C C10 -3.0(13) . . . . ?
C1E C9 C1C C11 -51(3) . . . . ?
C1E C11 C1A C1B 11.2(17) . . . . ?
C1E C11 C1C C8 170(2) . . . . ?
C1E C11 C1C C9 84(5) . . . . ?
C1E C11 C1C C10 16.2(19) . . . . ?
C0AA C1 C7 C2 14(3) . . . . ?
C0AA C1 C7 C6 -164(4) . . . . ?
C0AA C1 C7 C1D -132(5) . . . . ?
C0AA C2 C3 C4 -8.2(19) . . . . ?
C0AA C2 C7 C1 -24(5) . . . . ?
C0AA C2 C7 C6 155(6) . . . . ?
C0AA C2 C7 C1D 136(6) . . . . ?
C0AA C2 C1D C5 -159(2) . . . . ?
C0AA C2 C1D C6 -78(4) . . . . ?
C0AA C2 C1D C7 -14(2) . . . . ?
C0AA C6 C7 C1 146(8) . . . . ?
C0AA C6 C7 C2 -32(7) . . . . ?
C0AA C6 C7 C1D 14(7) . . . . ?
C0AA C6 C1D C2 41(2) . . . . ?
C0AA C6 C1D C5 139(2) . . . . ?
C0AA C6 C1D C7 -2.6(12) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.162 0.250 184 45 ' '
2 0.500 -0.162 0.750 184 45 ' '
3 0.000 0.338 0.750 184 45 ' '
4 0.000 0.662 0.250 184 45 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
#
_vrf_PLAT220_CP1                 
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range        8.8 Ratio
RESPONSE: Due to symmetry generated disorders in certain part of
the benzene ring of the linker we were unable to refine that part
anisotropically. The alert due to large number of isotropic carbon
in the structure.
;
#
_vrf_PLAT430_CP1                 
;
PROBLEM: Short Inter D...A Contact  O2       ..O8       .       2.66 Ang.  
                                          1/2-x,1/2+y,1/2-z  =      4_555 Check
RESPONSE: Due to the three dimensional packing of the molecule
in the crystal structure, some part of the molecule remains in the close 
vicinity of other part.
;
# end Validation Reply Form
