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

data_MOF
_database_code_depnum_ccdc_archive 'CCDC 2256894'
loop_
_audit_author_name
_audit_author_address
'Subhadip Neogi'
;CSIR CSMCRI
India
;
_audit_update_record             
;
2023-04-17 deposited with the CCDC.	2023-05-03 downloaded from the CCDC.
;
_audit_creation_date             2023-04-11
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C53 H38 Cd3 N6 O15'
_chemical_formula_sum            'C53 H38 Cd3 N6 O15'
_chemical_formula_weight         1336.16
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.00347 0.00161 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cd -0.80532 1.22853 19.22140 17.64440 4.46100 1.60290 0.59460 6.90890 24.70080
87.48250 5.06939983368
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.01158 0.00611 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.00653 0.00323 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_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_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   14.7456(3)
_cell_length_b                   14.8727(3)
_cell_length_c                   19.8711(5)
_cell_angle_alpha                95.8630(10)
_cell_angle_beta                 103.1660(10)
_cell_angle_gamma                112.2630(10)
_cell_volume                     3840.17(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    15766
_cell_measurement_temperature    180.15
_cell_measurement_theta_max      26.41
_cell_measurement_theta_min      2.15
_exptl_absorpt_coefficient_mu    0.874
_exptl_crystal_description       block
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.1555
_exptl_crystal_F_000             1319.8076
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.034
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0389
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            144882
_diffrn_reflns_theta_full        26.4119
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         2.36
_diffrn_ambient_temperature      180.15
_diffrn_measured_fraction_theta_full 0.9735
_diffrn_measured_fraction_theta_max 0.9735
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              17
_reflns_limit_h_min              -18
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              24
_reflns_limit_l_min              0
_reflns_number_gt                12201
_reflns_number_total             15381
_reflns_threshold_expression     I>=2u(I)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_refine_diff_density_max         0.8892
_refine_diff_density_min         -1.1323
_refine_diff_density_rms         0.1321
_refine_ls_d_res_high            0.7989
_refine_ls_d_res_low             8.6360
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.0280
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    74
_refine_ls_number_parameters     697
_refine_ls_number_reflns         15381
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0470
_refine_ls_restrained_S_all      1.0280
_refine_ls_shift/su_max          0.0002
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0792P)²+4.5688P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1437
_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 O(H,H) groups
2.a Rotating group:
 O01A(H01a,H01b), O1(H1a,H1b)
2.b Aromatic/amide H refined with riding coordinates:
 N00O(H00O), C00S(H00S), C00T(H00T), N00Y(H00Y), C011(H011), C015(H015),
 C017(H017), C01B(H01c), C01C(H01d), C01D(H01e), C01E(H01f), C01F(H01g),
 C01G(H01h), C01I(H01I), C01J(H01J), C01L(H01L), C01M(H01M), C01N(H01N),
 C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S), C01T(H01T),
 C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y), C020(H020), C021(H021),
 C024(H024), C026(H026), C028(H028), C029(H029)
;
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_refinement_flags_posn
Cd01 Cd 0.79892(2) 0.95301(2) 0.752544(17) 0.03171(10) Uani 1.000000 .
Cd02 Cd -0.03167(2) 0.19302(2) 0.881265(17) 0.03171(10) Uani 1.000000 .
Cd03 Cd 0.56650(2) 0.79182(3) 0.594881(18) 0.04151(11) Uani 1.000000 .
O004 O 0.6114(2) 0.8984(2) 0.70408(16) 0.0368(7) Uani 1.000000 .
O005 O 0.8341(2) 0.1279(2) 0.76979(17) 0.0380(7) Uani 1.000000 .
O006 O -0.0622(2) 1.0064(2) 0.84759(17) 0.0407(7) Uani 1.000000 .
O007 O 0.6842(2) 0.8903(3) 0.81145(19) 0.0482(8) Uani 1.000000 .
O008 O 0.8322(3) 0.0490(2) 0.66944(18) 0.0451(8) Uani 1.000000 .
O009 O 0.8274(3) 0.8351(2) 0.7006(2) 0.0499(9) Uani 1.000000 .
O00A O 0.0574(3) 0.3266(2) 0.8460(2) 0.0511(9) Uani 1.000000 .
O00B O 1.3934(3) 0.7682(3) 0.56980(19) 0.0470(8) Uani 1.000000 .
O00C O 1.4420(3) 0.6673(3) 0.6260(2) 0.0502(8) Uani 1.000000 .
O00D O 0.0791(3) 1.1324(2) 0.8526(2) 0.0502(9) Uani 1.000000 .
O00E O 0.6791(3) 0.7261(3) 0.6262(2) 0.0560(10) Uani 1.000000 .
O00F O -0.0264(3) 0.3716(3) 0.9108(2) 0.0512(9) Uani 1.000000 .
N00G N 0.9684(3) 0.4945(3) 0.6165(2) 0.0354(8) Uani 1.000000 .
N00H N 0.2379(3) 0.7895(3) 0.8434(2) 0.0374(8) Uani 1.000000 .
N00I N 0.0724(3) 0.2331(3) -0.0009(2) 0.0395(9) Uani 1.000000 .
O00J O 0.2505(3) 0.4973(3) 0.2361(2) 0.0620(11) Uani 1.000000 .
C00L C 0.8438(3) 0.1280(3) 0.7083(2) 0.0358(10) Uani 1.000000 .
C00N C 0.6063(3) 0.8820(3) 0.7643(2) 0.0332(9) Uani 1.000000 .
N00O N 0.2891(3) 0.3685(3) 0.1963(2) 0.0521(11) Uani 1.000000 .
H00O H 0.3300(3) 0.3392(3) 0.2098(2) 0.0625(13) Uiso 1.000000 R
C00P C 0.8684(3) 0.2215(3) 0.6809(2) 0.0333(9) Uani 1.000000 .
C00Q C 0.1860(3) 0.8495(3) 0.8421(2) 0.0337(9) Uani 1.000000 .
C00R C 0.3285(3) 0.8140(3) 0.8218(2) 0.0326(9) Uani 1.000000 .
C00S C 0.0839(3) 0.8141(3) 0.8418(3) 0.0375(10) Uani 1.000000 .
H00S H 0.0470(3) 0.7453(3) 0.8395(3) 0.0450(12) Uiso 1.000000 R
C00T C 0.0355(3) 0.8760(3) 0.8445(2) 0.0367(10) Uani 1.000000 .
H00T H -0.0332(3) 0.8498(3) 0.8467(2) 0.0440(11) Uiso 1.000000 R
N00U N 0.5179(3) 0.6999(4) 0.4809(2) 0.0573(12) Uani 1.000000 .
C00V C 0.9313(3) 0.4017(3) 0.6370(2) 0.0364(10) Uani 1.000000 .
C00W C 0.7720(3) 0.7545(3) 0.6581(2) 0.0361(9) Uani 1.000000 .
C00X C 0.8216(3) 0.6849(3) 0.6452(2) 0.0345(9) Uani 1.000000 .
N00Y N 0.3977(4) 0.4851(4) 0.2949(2) 0.0623(13) Uani 1.000000 .
H00Y H 0.4343(4) 0.4509(4) 0.2910(2) 0.0747(16) Uiso 1.000000 R
C00Z C 0.9180(3) 0.5596(3) 0.6258(2) 0.0339(9) Uani 1.000000 .
C010 C 0.5085(3) 0.8567(3) 0.7839(2) 0.0319(9) Uani 1.000000 .
C011 C 0.8893(3) 0.3915(3) 0.6927(2) 0.0357(9) Uani 1.000000 .
H011 H 0.8814(3) 0.4460(3) 0.7159(2) 0.0429(11) Uiso 1.000000 R
C012 C 0.0934(3) 0.4972(3) 0.8709(3) 0.0380(10) Uani 1.000000 .
C013 C 0.0297(3) 1.0420(3) 0.8473(2) 0.0362(10) Uani 1.000000 .
C014 C 1.0661(3) 0.5354(3) 0.6069(2) 0.0348(9) Uani 1.000000 .
C015 C 0.9069(4) 0.2305(3) 0.6239(2) 0.0371(10) Uani 1.000000 .
H015 H 0.9117(4) 0.1750(3) 0.5994(2) 0.0445(12) Uiso 1.000000 R
C016 C 0.0832(3) 0.9748(3) 0.8443(2) 0.0354(9) Uani 1.000000 .
C017 C 0.0686(4) 0.3049(4) 0.0434(3) 0.0450(11) Uani 1.000000 .
H017 H 0.0143(4) 0.3244(4) 0.0278(3) 0.0540(13) Uiso 1.000000 R
C018 C 1.2654(3) 0.6361(4) 0.5973(2) 0.0395(10) Uani 1.000000 .
C019 C 0.1929(3) 0.6902(3) 0.8555(2) 0.0324(9) Uani 1.000000 .
O01A O 0.6501(5) 0.9306(4) 0.5607(3) 0.0884(15) Uani 1.000000 .
H01a H 0.609(2) 0.959(3) 0.548(4) 0.133(2) Uiso 1.000000 GR
H01b H 0.665(6) 0.9159(5) 0.523(3) 0.133(2) Uiso 1.000000 GR
C01B C 0.8589(3) 0.3027(3) 0.7149(2) 0.0366(10) Uani 1.000000 .
H01c H 0.8311(3) 0.2967(3) 0.7537(2) 0.0440(11) Uiso 1.000000 R
C01C C 0.1373(4) 0.5157(3) 0.8161(3) 0.0406(10) Uani 1.000000 .
H01d H 0.1336(4) 0.4619(3) 0.7838(3) 0.0487(12) Uiso 1.000000 R
C01D C 1.1423(4) 0.5039(3) 0.6330(2) 0.0385(10) Uani 1.000000 .
H01e H 1.1268(4) 0.4476(3) 0.6543(2) 0.0462(12) Uiso 1.000000 R
C01E C 0.1444(4) 0.2026(4) 0.0241(3) 0.0498(13) Uani 1.000000 .
H01f H 0.1473(4) 0.1496(4) -0.0050(3) 0.0598(15) Uiso 1.000000 R
C01F C 0.1026(4) 0.5757(3) 0.9193(3) 0.0389(10) Uani 1.000000 .
H01g H 0.0735(4) 0.5635(3) 0.9573(3) 0.0467(12) Uiso 1.000000 R
C01G C 0.1351(4) 0.3527(4) 0.1088(3) 0.0441(11) Uani 1.000000 .
H01h H 0.1276(4) 0.4039(4) 0.1366(3) 0.0530(13) Uiso 1.000000 R
C01H C 0.0369(4) 0.3922(3) 0.8763(3) 0.0433(11) Uani 1.000000 .
C01I C 0.4257(4) 0.8648(4) 0.7406(3) 0.0401(10) Uani 1.000000 .
H01I H 0.4302(4) 0.8853(4) 0.6973(3) 0.0481(12) Uiso 1.000000 R
C01J C 1.1879(4) 0.6636(4) 0.5678(3) 0.0464(11) Uani 1.000000 .
H01J H 1.2029(4) 0.7178(4) 0.5445(3) 0.0556(14) Uiso 1.000000 R
C01K C 1.3727(4) 0.6941(4) 0.5967(3) 0.0438(11) Uani 1.000000 .
C01L C 0.1546(4) 0.6733(3) 0.9126(3) 0.0385(10) Uani 1.000000 .
H01L H 0.1635(4) 0.7276(3) 0.9470(3) 0.0462(12) Uiso 1.000000 R
C01M C 0.3361(4) 0.8434(4) 0.7594(3) 0.0418(11) Uani 1.000000 .
H01M H 0.2797(4) 0.8492(4) 0.7289(3) 0.0502(13) Uiso 1.000000 R
C01N C 0.9247(4) 0.7135(4) 0.6801(3) 0.0442(11) Uani 1.000000 .
H01N H 0.9630(4) 0.7773(4) 0.7103(3) 0.0530(14) Uiso 1.000000 R
C01O C 0.9390(4) 0.3209(3) 0.6016(2) 0.0392(10) Uani 1.000000 .
H01O H 0.9661(4) 0.3268(3) 0.5624(2) 0.0470(12) Uiso 1.000000 R
C01P C 0.1864(4) 0.6121(3) 0.8084(3) 0.0408(10) Uani 1.000000 .
H01P H 0.2156(4) 0.6243(3) 0.7705(3) 0.0490(12) Uiso 1.000000 R
C01Q C 0.4131(4) 0.8062(4) 0.8662(3) 0.0434(11) Uani 1.000000 .
H01Q H 0.4092(4) 0.7861(4) 0.9097(3) 0.0520(13) Uiso 1.000000 R
C01R C 1.2398(4) 0.5530(4) 0.6284(3) 0.0423(11) Uani 1.000000 .
H01R H 1.2907(4) 0.5303(4) 0.6465(3) 0.0508(13) Uiso 1.000000 R
C01S C 1.0905(4) 0.6150(4) 0.5714(3) 0.0420(11) Uani 1.000000 .
H01S H 1.0387(4) 0.6349(4) 0.5498(3) 0.0504(13) Uiso 1.000000 R
C01T C 0.5013(3) 0.8276(4) 0.8467(3) 0.0449(11) Uani 1.000000 .
H01T H 0.5581(3) 0.8222(4) 0.8770(3) 0.0539(14) Uiso 1.000000 R
C01U C 0.2142(4) 0.3245(4) 0.1335(3) 0.0449(11) Uani 1.000000 .
C01V C 0.1855(4) 1.0122(3) 0.8431(3) 0.0432(11) Uani 1.000000 .
H01V H 0.2202(4) 1.0804(3) 0.8426(3) 0.0518(13) Uiso 1.000000 R
C01W C 0.7691(4) 0.5923(3) 0.6010(3) 0.0463(12) Uani 1.000000 .
H01W H 0.6986(4) 0.5708(3) 0.5768(3) 0.0555(14) Uiso 1.000000 R
C01X C 0.9713(4) 0.6520(3) 0.6717(3) 0.0429(11) Uani 1.000000 .
H01X H 1.0410(4) 0.6722(3) 0.6973(3) 0.0515(13) Uiso 1.000000 R
C01Y C 0.8173(4) 0.5301(3) 0.5909(3) 0.0429(11) Uani 1.000000 .
H01Y H 0.7800(4) 0.4669(3) 0.5598(3) 0.0515(13) Uiso 1.000000 R
C020 C 0.2360(4) 0.9521(3) 0.8426(3) 0.0430(11) Uani 1.000000 .
H020 H 0.3056(4) 0.9792(3) 0.8426(3) 0.0516(13) Uiso 1.000000 R
C021 C 0.2159(4) 0.2434(4) 0.0903(3) 0.0533(13) Uani 1.000000 .
H021 H 0.2649(4) 0.2175(4) 0.1063(3) 0.0639(16) Uiso 1.000000 R
C022 C 0.3071(4) 0.4571(4) 0.2419(3) 0.0525(13) Uani 1.000000 .
C024 C 0.3929(4) 0.6271(4) 0.3674(3) 0.0548(13) Uani 1.000000 .
H024 H 0.3352(4) 0.6258(4) 0.3336(3) 0.0658(16) Uiso 1.000000 R
C025 C 0.4359(4) 0.5618(5) 0.3535(3) 0.0559(14) Uani 1.000000 .
C026 C 0.4352(4) 0.6940(4) 0.4313(3) 0.0524(13) Uani 1.000000 .
H026 H 0.4047(4) 0.7380(4) 0.4408(3) 0.0629(15) Uiso 1.000000 R
C028 C 0.5611(5) 0.6412(6) 0.4651(3) 0.079(2) Uani 1.000000 .
H028 H 0.6214(5) 0.6470(6) 0.4986(3) 0.095(3) Uiso 1.000000 R
C029 C 0.5247(5) 0.5723(6) 0.4036(3) 0.081(2) Uani 1.000000 .
H029 H 0.5594(5) 0.5320(6) 0.3949(3) 0.097(3) Uiso 1.000000 R
O1 O -0.1622(5) 0.1431(6) 0.9163(4) 0.133(3) Uani 1.000000 .
H1a H -0.172(4) 0.111(8) 0.950(5) 0.200(4) Uiso 1.000000 GR
H1b H -0.219(4) 0.150(8) 0.900(4) 0.200(4) Uiso 1.000000 GR


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
Cd01 O004 2.481(3) . ?
Cd01 O005 2.423(3) 1_565 ?
Cd01 O006 2.257(3) 1_655 ?
Cd01 O007 2.243(3) . ?
Cd01 O008 2.308(3) 1_565 ?
Cd01 O009 2.168(3) . ?
Cd01 C00N 2.705(4) . ?
Cd02 O005 2.424(3) 1_455 ?
Cd02 O00A 2.211(3) . ?
Cd02 O00D 2.289(3) 1_545 ?
Cd02 N00I 2.362(4) 1_556 ?
Cd02 O1 2.092(5) . ?
Cd03 O004 2.347(3) . ?
Cd03 O00B 2.364(3) 1_455 ?
Cd03 O00C 2.314(4) 1_455 ?
Cd03 O00E 2.233(3) . ?
Cd03 N00U 2.323(4) . ?
Cd03 O01A 2.232(5) . ?
Cd03 C01K 2.682(5) 1_455 ?
O004 C00N 1.258(5) . ?
O005 C00L 1.262(6) . ?
O006 C013 1.256(5) . ?
O007 C00N 1.262(5) . ?
O008 C00L 1.268(5) . ?
O009 C00W 1.247(5) . ?
O00A C01H 1.260(6) . ?
O00B C01K 1.238(6) . ?
O00C C01K 1.276(6) . ?
O00D C013 1.242(6) . ?
O00E C00W 1.251(5) . ?
O00F C01H 1.247(6) . ?
N00G C00V 1.419(6) . ?
N00G C00Z 1.447(5) . ?
N00G C014 1.403(6) . ?
N00H C00Q 1.376(5) . ?
N00H C00R 1.424(5) . ?
N00H C019 1.442(5) . ?
N00I C017 1.339(6) . ?
N00I C01E 1.322(6) . ?
O00J C022 1.190(6) . ?
C00L C00P 1.492(6) . ?
C00N C010 1.499(6) . ?
N00O H00O 0.8800 . ?
N00O C01U 1.365(6) . ?
N00O C022 1.418(7) . ?
C00P C015 1.374(6) . ?
C00P C01B 1.393(6) . ?
C00Q C00S 1.393(6) . ?
C00Q C020 1.418(6) . ?
C00R C01M 1.371(7) . ?
C00R C01Q 1.406(6) . ?
C00S H00S 0.9500 . ?
C00S C00T 1.366(6) . ?
C00T H00T 0.9500 . ?
C00T C016 1.368(6) . ?
N00U C026 1.349(7) . ?
N00U C028 1.313(7) . ?
C00V C011 1.382(6) . ?
C00V C01O 1.384(6) . ?
C00W C00X 1.510(6) . ?
C00X C01N 1.393(6) . ?
C00X C01W 1.379(6) . ?
N00Y H00Y 0.8800 . ?
N00Y C022 1.384(7) . ?
N00Y C025 1.385(7) . ?
C00Z C01X 1.392(6) . ?
C00Z C01Y 1.362(6) . ?
C010 C01I 1.378(6) . ?
C010 C01T 1.376(7) . ?
C011 H011 0.9500 . ?
C011 C01B 1.379(6) . ?
C012 C01C 1.387(7) . ?
C012 C01F 1.379(7) . ?
C012 C01H 1.495(6) . ?
C013 C016 1.494(6) . ?
C014 C01D 1.391(6) . ?
C014 C01S 1.411(7) . ?
C015 H015 0.9500 . ?
C015 C01O 1.400(6) . ?
C016 C01V 1.404(6) . ?
C017 H017 0.9500 . ?
C017 C01G 1.362(7) . ?
C018 C01J 1.383(7) . ?
C018 C01K 1.491(7) . ?
C018 C01R 1.400(7) . ?
C019 C01L 1.385(6) . ?
C019 C01P 1.373(6) . ?
O01A H01a 0.8700 . ?
O01A H01b 0.8700 . ?
C01B H01c 0.9500 . ?
C01C H01d 0.9500 . ?
C01C C01P 1.383(6) . ?
C01D H01e 0.9500 . ?
C01D C01R 1.374(7) . ?
C01E H01f 0.9500 . ?
C01E C021 1.389(7) . ?
C01F H01g 0.9500 . ?
C01F C01L 1.399(6) . ?
C01G H01h 0.9500 . ?
C01G C01U 1.390(7) . ?
C01I H01I 0.9500 . ?
C01I C01M 1.384(6) . ?
C01J H01J 0.9500 . ?
C01J C01S 1.363(7) . ?
C01L H01L 0.9500 . ?
C01M H01M 0.9500 . ?
C01N H01N 0.9500 . ?
C01N C01X 1.354(6) . ?
C01O H01O 0.9500 . ?
C01P H01P 0.9500 . ?
C01Q H01Q 0.9500 . ?
C01Q C01T 1.372(6) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01T H01T 0.9500 . ?
C01U C021 1.419(7) . ?
C01V H01V 0.9500 . ?
C01V C020 1.364(6) . ?
C01W H01W 0.9500 . ?
C01W C01Y 1.387(7) . ?
C01X H01X 0.9500 . ?
C01Y H01Y 0.9500 . ?
C020 H020 0.9500 . ?
C021 H021 0.9500 . ?
C024 H024 0.9500 . ?
C024 C025 1.383(8) . ?
C024 C026 1.379(8) . ?
C025 C029 1.395(8) . ?
C026 H026 0.9500 . ?
C028 H028 0.9500 . ?
C028 C029 1.364(8) . ?
C029 H029 0.9500 . ?
O1 H1a 0.8700 . ?
O1 H1b 0.8700 . ?

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
O005 Cd01 O004 93.60(10) 1_565 . ?
O006 Cd01 O004 148.84(11) 1_655 . ?
O006 Cd01 O005 82.79(11) 1_655 1_565 ?
O007 Cd01 O004 55.14(11) . . ?
O007 Cd01 O005 104.24(12) . 1_565 ?
O007 Cd01 O006 95.61(12) . 1_655 ?
O008 Cd01 O004 92.08(12) 1_565 . ?
O008 Cd01 O005 55.27(11) 1_565 1_565 ?
O008 Cd01 O006 110.44(12) 1_565 1_655 ?
O008 Cd01 O007 142.40(12) 1_565 . ?
O009 Cd01 O004 103.61(11) . . ?
O009 Cd01 O005 145.74(13) . 1_565 ?
O009 Cd01 O006 96.15(12) . 1_655 ?
O009 Cd01 O007 109.93(14) . . ?
O009 Cd01 O008 94.19(13) . 1_565 ?
C00N Cd01 O004 27.65(12) . . ?
C00N Cd01 O005 98.46(12) . 1_565 ?
C00N Cd01 O006 122.10(13) . 1_655 ?
C00N Cd01 O007 27.57(13) . . ?
C00N Cd01 O008 117.27(13) . 1_565 ?
C00N Cd01 O009 110.57(13) . . ?
O00A Cd02 O005 92.92(12) . 1_455 ?
O00D Cd02 O005 99.00(12) 1_545 1_455 ?
O00D Cd02 O00A 84.84(13) 1_545 . ?
N00I Cd02 O005 167.80(12) 1_556 1_455 ?
N00I Cd02 O00A 98.59(14) 1_556 . ?
N00I Cd02 O00D 86.12(14) 1_556 1_545 ?
O1 Cd02 O005 79.0(2) . 1_455 ?
O1 Cd02 O00A 137.0(3) . . ?
O1 Cd02 O00D 138.0(3) . 1_545 ?
O1 Cd02 N00I 89.8(2) . 1_556 ?
O00B Cd03 O004 92.20(11) 1_455 . ?
O00C Cd03 O004 91.24(12) 1_455 . ?
O00C Cd03 O00B 55.86(12) 1_455 1_455 ?
O00E Cd03 O004 97.12(12) . . ?
O00E Cd03 O00B 146.58(14) . 1_455 ?
O00E Cd03 O00C 91.79(14) . 1_455 ?
N00U Cd03 O004 173.50(15) . . ?
N00U Cd03 O00B 85.06(14) . 1_455 ?
N00U Cd03 O00C 92.08(16) . 1_455 ?
N00U Cd03 O00E 88.36(15) . . ?
O01A Cd03 O004 84.51(16) . . ?
O01A Cd03 O00B 107.05(19) . 1_455 ?
O01A Cd03 O00C 162.32(19) . 1_455 ?
O01A Cd03 O00E 105.8(2) . . ?
O01A Cd03 N00U 90.66(19) . . ?
C01K Cd03 O004 92.86(12) 1_455 . ?
C01K Cd03 O00B 27.49(13) 1_455 1_455 ?
C01K Cd03 O00C 28.40(14) 1_455 1_455 ?
C01K Cd03 O00E 119.62(15) 1_455 . ?
C01K Cd03 N00U 87.42(16) 1_455 . ?
C01K Cd03 O01A 134.5(2) 1_455 . ?
Cd03 O004 Cd01 104.89(11) . . ?
C00N O004 Cd01 86.1(2) . . ?
C00N O004 Cd03 132.2(3) . . ?
Cd02 O005 Cd01 101.03(11) 1_655 1_545 ?
C00L O005 Cd01 89.5(3) . 1_545 ?
C00L O005 Cd02 127.8(3) . 1_655 ?
C013 O006 Cd01 126.4(3) . 1_455 ?
C00N O007 Cd01 97.0(3) . . ?
C00L O008 Cd01 94.6(3) . 1_545 ?
C00W O009 Cd01 134.3(3) . . ?
C01H O00A Cd02 102.1(3) . . ?
C01K O00B Cd03 90.7(3) . 1_655 ?
C01K O00C Cd03 92.0(3) . 1_655 ?
C013 O00D Cd02 100.6(3) . 1_565 ?
C00W O00E Cd03 138.6(3) . . ?
C00Z N00G C00V 118.1(4) . . ?
C014 N00G C00V 121.4(3) . . ?
C014 N00G C00Z 118.2(3) . . ?
C00R N00H C00Q 122.7(3) . . ?
C019 N00H C00Q 120.5(3) . . ?
C019 N00H C00R 116.0(3) . . ?
C017 N00I Cd02 116.6(3) . 1_554 ?
C01E N00I Cd02 127.1(3) . 1_554 ?
C01E N00I C017 115.6(4) . . ?
O008 C00L O005 120.6(4) . . ?
C00P C00L O005 119.8(4) . . ?
C00P C00L O008 119.6(4) . . ?
O004 C00N Cd01 66.2(2) . . ?
O007 C00N Cd01 55.4(2) . . ?
O007 C00N O004 121.3(4) . . ?
C010 C00N Cd01 169.1(3) . . ?
C010 C00N O004 121.2(4) . . ?
C010 C00N O007 117.4(4) . . ?
C01U N00O H00O 117.0(3) . . ?
C022 N00O H00O 117.0(3) . . ?
C022 N00O C01U 126.0(4) . . ?
C015 C00P C00L 120.0(4) . . ?
C01B C00P C00L 120.8(4) . . ?
C01B C00P C015 119.0(4) . . ?
C00S C00Q N00H 122.5(4) . . ?
C020 C00Q N00H 120.8(4) . . ?
C020 C00Q C00S 116.8(4) . . ?
C01M C00R N00H 122.8(4) . . ?
C01Q C00R N00H 118.4(4) . . ?
C01Q C00R C01M 118.9(4) . . ?
H00S C00S C00Q 119.2(2) . . ?
C00T C00S C00Q 121.5(4) . . ?
C00T C00S H00S 119.2(3) . . ?
H00T C00T C00S 119.1(3) . . ?
C016 C00T C00S 121.8(4) . . ?
C016 C00T H00T 119.1(2) . . ?
C026 N00U Cd03 121.2(3) . . ?
C028 N00U Cd03 121.0(4) . . ?
C028 N00U C026 117.1(5) . . ?
C011 C00V N00G 120.7(4) . . ?
C01O C00V N00G 119.7(4) . . ?
C01O C00V C011 119.6(4) . . ?
O00E C00W O009 125.9(4) . . ?
C00X C00W O009 116.6(4) . . ?
C00X C00W O00E 117.5(4) . . ?
C01N C00X C00W 119.3(4) . . ?
C01W C00X C00W 123.0(4) . . ?
C01W C00X C01N 117.6(4) . . ?
C022 N00Y H00Y 117.0(3) . . ?
C025 N00Y H00Y 117.0(3) . . ?
C025 N00Y C022 126.0(5) . . ?
C01X C00Z N00G 120.4(4) . . ?
C01Y C00Z N00G 120.3(4) . . ?
C01Y C00Z C01X 119.3(4) . . ?
C01I C010 C00N 120.9(4) . . ?
C01T C010 C00N 120.1(4) . . ?
C01T C010 C01I 119.0(4) . . ?
H011 C011 C00V 119.8(2) . . ?
C01B C011 C00V 120.3(4) . . ?
C01B C011 H011 119.8(3) . . ?
C01F C012 C01C 119.6(4) . . ?
C01H C012 C01C 119.3(4) . . ?
C01H C012 C01F 121.1(4) . . ?
O00D C013 O006 121.9(4) . . ?
C016 C013 O006 119.2(4) . . ?
C016 C013 O00D 118.8(4) . . ?
C01D C014 N00G 123.1(4) . . ?
C01S C014 N00G 119.0(4) . . ?
C01S C014 C01D 117.8(4) . . ?
H015 C015 C00P 119.7(2) . . ?
C01O C015 C00P 120.6(4) . . ?
C01O C015 H015 119.7(3) . . ?
C013 C016 C00T 121.5(4) . . ?
C01V C016 C00T 117.9(4) . . ?
C01V C016 C013 120.6(4) . . ?
H017 C017 N00I 116.9(3) . . ?
C01G C017 N00I 126.3(5) . . ?
C01G C017 H017 116.9(3) . . ?
C01K C018 C01J 120.9(5) . . ?
C01R C018 C01J 117.7(4) . . ?
C01R C018 C01K 121.3(4) . . ?
C01L C019 N00H 120.7(4) . . ?
C01P C019 N00H 119.0(4) . . ?
C01P C019 C01L 120.3(4) . . ?
H01a O01A Cd03 109.1 . . ?
H01b O01A Cd03 109.9 . . ?
H01b O01A H01a 104.5 . . ?
C011 C01B C00P 120.7(4) . . ?
H01c C01B C00P 119.7(3) . . ?
H01c C01B C011 119.7(3) . . ?
H01d C01C C012 119.8(3) . . ?
C01P C01C C012 120.3(4) . . ?
C01P C01C H01d 119.8(3) . . ?
H01e C01D C014 119.6(3) . . ?
C01R C01D C014 120.8(4) . . ?
C01R C01D H01e 119.6(3) . . ?
H01f C01E N00I 118.0(3) . . ?
C021 C01E N00I 124.0(5) . . ?
C021 C01E H01f 118.0(3) . . ?
H01g C01F C012 120.0(3) . . ?
C01L C01F C012 120.1(4) . . ?
C01L C01F H01g 120.0(3) . . ?
H01h C01G C017 121.0(3) . . ?
C01U C01G C017 118.1(5) . . ?
C01U C01G H01h 121.0(3) . . ?
O00F C01H O00A 121.9(4) . . ?
C012 C01H O00A 117.6(5) . . ?
C012 C01H O00F 120.5(4) . . ?
H01I C01I C010 119.6(3) . . ?
C01M C01I C010 120.9(4) . . ?
C01M C01I H01I 119.6(3) . . ?
H01J C01J C018 119.1(3) . . ?
C01S C01J C018 121.9(5) . . ?
C01S C01J H01J 119.1(3) . . ?
O00B C01K Cd03 61.8(3) . 1_655 ?
O00C C01K Cd03 59.6(3) . 1_655 ?
O00C C01K O00B 121.3(5) . . ?
C018 C01K Cd03 177.8(3) . 1_655 ?
C018 C01K O00B 120.0(4) . . ?
C018 C01K O00C 118.7(5) . . ?
C01F C01L C019 119.5(4) . . ?
H01L C01L C019 120.3(2) . . ?
H01L C01L C01F 120.3(3) . . ?
C01I C01M C00R 120.3(4) . . ?
H01M C01M C00R 119.8(2) . . ?
H01M C01M C01I 119.8(3) . . ?
H01N C01N C00X 119.4(3) . . ?
C01X C01N C00X 121.2(4) . . ?
C01X C01N H01N 119.4(3) . . ?
C015 C01O C00V 119.8(4) . . ?
H01O C01O C00V 120.1(3) . . ?
H01O C01O C015 120.1(3) . . ?
C01C C01P C019 120.1(4) . . ?
H01P C01P C019 120.0(3) . . ?
H01P C01P C01C 120.0(3) . . ?
H01Q C01Q C00R 120.0(3) . . ?
C01T C01Q C00R 120.1(4) . . ?
C01T C01Q H01Q 120.0(3) . . ?
C01D C01R C018 121.1(4) . . ?
H01R C01R C018 119.5(3) . . ?
H01R C01R C01D 119.5(3) . . ?
C01J C01S C014 120.5(4) . . ?
H01S C01S C014 119.8(2) . . ?
H01S C01S C01J 119.8(3) . . ?
C01Q C01T C010 120.9(4) . . ?
H01T C01T C010 119.5(2) . . ?
H01T C01T C01Q 119.5(3) . . ?
C01G C01U N00O 124.7(5) . . ?
C021 C01U N00O 118.2(5) . . ?
C021 C01U C01G 117.1(4) . . ?
H01V C01V C016 119.5(2) . . ?
C020 C01V C016 121.0(4) . . ?
C020 C01V H01V 119.5(3) . . ?
H01W C01W C00X 119.3(3) . . ?
C01Y C01W C00X 121.3(4) . . ?
C01Y C01W H01W 119.3(3) . . ?
C01N C01X C00Z 120.6(4) . . ?
H01X C01X C00Z 119.7(2) . . ?
H01X C01X C01N 119.7(3) . . ?
C01W C01Y C00Z 120.0(4) . . ?
H01Y C01Y C00Z 120.0(3) . . ?
H01Y C01Y C01W 120.0(3) . . ?
C01V C020 C00Q 120.9(4) . . ?
H020 C020 C00Q 119.5(2) . . ?
H020 C020 C01V 119.5(3) . . ?
C01U C021 C01E 118.6(5) . . ?
H021 C021 C01E 120.7(3) . . ?
H021 C021 C01U 120.7(3) . . ?
N00O C022 O00J 124.6(5) . . ?
N00Y C022 O00J 126.7(5) . . ?
N00Y C022 N00O 108.7(4) . . ?
C025 C024 H024 120.5(3) . . ?
C026 C024 H024 120.5(3) . . ?
C026 C024 C025 118.9(5) . . ?
C024 C025 N00Y 125.9(5) . . ?
C029 C025 N00Y 116.7(5) . . ?
C029 C025 C024 117.4(5) . . ?
C024 C026 N00U 123.0(5) . . ?
H026 C026 N00U 118.5(3) . . ?
H026 C026 C024 118.5(3) . . ?
H028 C028 N00U 118.0(3) . . ?
C029 C028 N00U 124.0(5) . . ?
C029 C028 H028 118.0(4) . . ?
C028 C029 C025 119.3(6) . . ?
H029 C029 C025 120.4(3) . . ?
H029 C029 C028 120.4(4) . . ?
H1a O1 Cd02 127.7 . . ?
H1b O1 Cd02 127.8 . . ?
H1b O1 H1a 104.5 . . ?

_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 -0.809 -0.830 -0.815 1666.8 0.0 ?


_olex2_submission_special_instructions 'No special instructions were received'
