# Electronic Supplementary Material (ESI) for Analyst.
# This journal is © The Royal Society of Chemistry 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. 
# 
#######################################################################

data_exp_6446
_database_code_depnum_ccdc_archive 'CCDC 1578487'
_audit_update_record             
;
2017-10-06 deposited with the CCDC.	2019-08-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C54 H25 Cd4 N9 O25'
_chemical_formula_weight         1649.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd 0.1185 4.6533 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   20.1853(7)
_cell_length_b                   12.0295(6)
_cell_length_c                   28.4889(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6917.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6695
_cell_measurement_theta_min      3.1080
_cell_measurement_theta_max      71.1880

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3216
_exptl_absorpt_coefficient_mu    10.410
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4897
_exptl_absorpt_correction_T_max  0.5294
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38515
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_av_sigmaI/netI    0.1025
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         67.25
_reflns_number_total             11273
_reflns_number_gt                8691
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0815P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.419(11)
_refine_ls_number_reflns         11273
_refine_ls_number_parameters     829
_refine_ls_number_restraints     2323
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0629
_refine_ls_wR_factor_ref         0.1621
_refine_ls_wR_factor_gt          0.1473
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_restrained_S_all      0.905
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.18323(3) 0.57372(6) -0.03610(2) 0.02860(17) Uani 1 1 d U . .
Cd2 Cd -0.17561(4) 0.09547(6) -0.10291(3) 0.02978(17) Uani 1 1 d U . .
Cd3 Cd 0.56099(4) -0.22963(7) 0.33240(3) 0.03294(18) Uani 1 1 d U . .
Cd4 Cd 0.09679(4) 0.78099(7) 0.02980(3) 0.03439(19) Uani 1 1 d U . .
C1 C 0.2874(6) 0.4636(10) 0.0035(4) 0.039(2) Uani 1 1 d U . .
C2 C 0.3392(6) 0.4121(11) 0.0320(5) 0.046(2) Uani 1 1 d U . .
C3 C 0.4068(6) 0.4202(11) 0.0199(4) 0.046(2) Uani 1 1 d U . .
H3 H 0.4180 0.4589 -0.0072 0.055 Uiso 1 1 calc R . .
C4 C 0.4576(6) 0.3734(12) 0.0463(4) 0.047(3) Uani 1 1 d U . .
C5 C 0.5274(8) 0.3891(14) 0.0355(6) 0.068(3) Uani 1 1 d U . .
C6 C 0.4424(7) 0.3207(13) 0.0877(5) 0.055(3) Uani 1 1 d U . .
H6 H 0.4756 0.2931 0.1071 0.066 Uiso 1 1 calc R . .
C7 C 0.3733(6) 0.3094(11) 0.1004(4) 0.046(2) Uani 1 1 d U . .
C8 C 0.3244(7) 0.3533(12) 0.0733(4) 0.048(2) Uani 1 1 d U . .
H8 H 0.2804 0.3443 0.0822 0.058 Uiso 1 1 calc R . .
C9 C 0.3537(7) 0.2487(12) 0.1437(5) 0.050(2) Uani 1 1 d U . .
C10 C 0.3548(6) 0.1702(12) 0.2092(4) 0.047(2) Uani 1 1 d U . .
C11 C 0.3747(6) 0.1240(11) 0.2557(4) 0.043(2) Uani 1 1 d U . .
C12 C 0.4414(6) 0.1056(10) 0.2650(4) 0.043(2) Uani 1 1 d U . .
H12 H 0.4735 0.1289 0.2437 0.052 Uiso 1 1 calc R . .
C13 C 0.4599(6) 0.0528(10) 0.3060(4) 0.041(2) Uani 1 1 d U . .
C14 C 0.5328(6) 0.0211(11) 0.3133(5) 0.049(3) Uani 1 1 d U . .
C15 C 0.4140(5) 0.0158(10) 0.3383(4) 0.038(2) Uani 1 1 d U . .
H15 H 0.4270 -0.0195 0.3658 0.046 Uiso 1 1 calc R . .
C16 C 0.3475(5) 0.0333(10) 0.3281(4) 0.038(2) Uani 1 1 d U . .
C17 C 0.2920(6) -0.0061(10) 0.3602(4) 0.039(2) Uani 1 1 d U . .
C18 C 0.3285(6) 0.0860(10) 0.2866(4) 0.039(2) Uani 1 1 d U . .
H18 H 0.2837 0.0953 0.2799 0.047 Uiso 1 1 calc R . .
C19 C -0.1286(6) 0.2830(10) -0.0576(4) 0.038(2) Uani 1 1 d U . .
C20 C -0.1060(6) 0.3679(10) -0.0224(4) 0.040(2) Uani 1 1 d U . .
C21 C -0.1487(6) 0.4066(10) 0.0138(4) 0.037(2) Uani 1 1 d U . .
H21 H -0.1922 0.3818 0.0155 0.044 Uiso 1 1 calc R . .
C22 C -0.1250(6) 0.4809(10) 0.0461(4) 0.036(2) Uani 1 1 d U . .
C23 C -0.0605(5) 0.5215(11) 0.0437(4) 0.038(2) Uani 1 1 d U . .
H23 H -0.0451 0.5724 0.0657 0.046 Uiso 1 1 calc R . .
C24 C -0.0197(6) 0.4840(10) 0.0076(4) 0.037(2) Uani 1 1 d U . .
C25 C 0.0531(6) 0.5292(11) 0.0049(4) 0.043(2) Uani 1 1 d U . .
C26 C -0.0432(6) 0.4100(10) -0.0253(4) 0.039(2) Uani 1 1 d U . .
H26 H -0.0159 0.3882 -0.0499 0.046 Uiso 1 1 calc R . .
C27 C -0.1669(6) 0.5224(10) 0.0855(4) 0.037(2) Uani 1 1 d U . .
C28 C -0.1935(6) 0.5902(10) 0.1508(4) 0.035(2) Uani 1 1 d U . .
C29 C -0.1926(5) 0.6416(10) 0.1986(4) 0.035(2) Uani 1 1 d U . .
C30 C -0.2500(6) 0.6683(10) 0.2225(4) 0.037(2) Uani 1 1 d U . .
H30 H -0.2908 0.6566 0.2082 0.044 Uiso 1 1 calc R . .
C31 C -0.2476(5) 0.7129(10) 0.2680(4) 0.036(2) Uani 1 1 d U . .
C32 C -0.3092(6) 0.7411(10) 0.2952(4) 0.035(2) Uani 1 1 d U . .
C33 C -0.1862(6) 0.7281(10) 0.2889(4) 0.038(2) Uani 1 1 d U . .
H33 H -0.1840 0.7539 0.3197 0.046 Uiso 1 1 calc R . .
C34 C -0.1275(6) 0.7054(11) 0.2647(4) 0.041(2) Uani 1 1 d U . .
C35 C -0.0619(6) 0.7258(11) 0.2891(5) 0.042(2) Uani 1 1 d U . .
C36 C -0.1326(6) 0.6618(11) 0.2202(4) 0.041(2) Uani 1 1 d U . .
H36 H -0.0938 0.6453 0.2039 0.049 Uiso 1 1 calc R . .
C37 C 0.1321(6) 0.7569(10) -0.0839(4) 0.033(2) Uani 1 1 d U . .
C38 C 0.1038(5) 0.8433(9) -0.1191(4) 0.031(2) Uani 1 1 d U . .
C39 C 0.1365(6) 0.8658(10) -0.1608(4) 0.040(2) Uani 1 1 d U . .
H39 H 0.1775 0.8335 -0.1669 0.048 Uiso 1 1 calc R . .
C40 C 0.1079(5) 0.9365(10) -0.1929(4) 0.037(2) Uani 1 1 d U . .
C41 C 0.0431(6) 0.9825(10) -0.1847(4) 0.039(2) Uani 1 1 d U . .
H41 H 0.0222 1.0254 -0.2075 0.047 Uiso 1 1 calc R . .
C42 C 0.0125(5) 0.9616(10) -0.1422(4) 0.035(2) Uani 1 1 d U . .
C43 C -0.0545(5) 1.0113(9) -0.1336(4) 0.029(2) Uani 1 1 d U . .
C44 C 0.0432(5) 0.8903(10) -0.1094(4) 0.037(2) Uani 1 1 d U . .
H44 H 0.0223 0.8751 -0.0810 0.044 Uiso 1 1 calc R . .
C45 C 0.1401(5) 0.9686(10) -0.2368(4) 0.035(2) Uani 1 1 d U . .
C46 C 0.1628(6) 1.0350(11) -0.3038(4) 0.041(2) Uani 1 1 d U . .
C47 C 0.1597(6) 1.0889(11) -0.3494(4) 0.038(2) Uani 1 1 d U . .
C48 C 0.2178(6) 1.1248(10) -0.3710(4) 0.039(2) Uani 1 1 d U . .
H48 H 0.2581 1.1182 -0.3554 0.046 Uiso 1 1 calc R . .
C49 C 0.2155(5) 1.1704(10) -0.4158(4) 0.034(2) Uani 1 1 d U . .
C50 C 0.2794(6) 1.2070(10) -0.4382(4) 0.037(2) Uani 1 1 d U . .
C51 C 0.1556(5) 1.1872(10) -0.4377(4) 0.037(2) Uani 1 1 d U . .
H51 H 0.1541 1.2205 -0.4671 0.044 Uiso 1 1 calc R . .
C52 C 0.0975(5) 1.1545(10) -0.4158(4) 0.037(2) Uani 1 1 d U . .
C53 C 0.0320(6) 1.1736(11) -0.4402(4) 0.041(2) Uani 1 1 d U . .
C54 C 0.0998(6) 1.1060(11) -0.3710(4) 0.043(2) Uani 1 1 d U . .
H54 H 0.0608 1.0855 -0.3560 0.051 Uiso 1 1 calc R . .
N1 N 0.3971(6) 0.2172(9) 0.1784(4) 0.049(2) Uani 1 1 d U . .
N2 N 0.2931(7) 0.2184(11) 0.1536(4) 0.061(3) Uani 1 1 d U . .
N3 N 0.2933(6) 0.1667(11) 0.1954(4) 0.060(2) Uani 1 1 d U . .
H3A H 0.2601 0.1377 0.2099 0.072 Uiso 1 1 calc R . .
N4 N -0.1417(4) 0.5652(9) 0.1260(3) 0.0379(19) Uani 1 1 d U . .
N5 N -0.2336(5) 0.5234(9) 0.0857(4) 0.047(2) Uani 1 1 d U . .
H5 H -0.2601 0.5012 0.0640 0.056 Uiso 1 1 calc R . .
N6 N -0.2493(5) 0.5682(9) 0.1285(3) 0.043(2) Uani 1 1 d U . .
N7 N 0.1133(4) 1.0145(8) -0.2744(3) 0.0348(18) Uani 1 1 d U . .
N8 N 0.2210(5) 1.0110(10) -0.2841(4) 0.053(2) Uani 1 1 d U . .
N9 N 0.2050(5) 0.9649(10) -0.2413(4) 0.054(2) Uani 1 1 d U . .
H9 H 0.2325 0.9385 -0.2211 0.065 Uiso 1 1 calc R . .
O1 O 0.3010(4) 0.5130(7) -0.0343(3) 0.0425(17) Uani 1 1 d U . .
O2 O 0.2293(4) 0.4595(7) 0.0193(3) 0.0483(19) Uani 1 1 d U . .
O3 O 0.2327(4) 0.0036(8) 0.3453(3) 0.048(2) Uani 1 1 d U . .
O4 O 0.3080(4) -0.0544(7) 0.3979(3) 0.0402(17) Uani 1 1 d U . .
O5 O 0.5503(4) -0.0473(8) 0.3451(3) 0.053(2) Uani 1 1 d U . .
O6 O 0.5742(5) 0.0698(11) 0.2877(5) 0.094(4) Uani 1 1 d U . .
H6A H 0.6178 0.0434 0.2954 0.141 Uiso 1 1 d R . .
O7 O 0.5728(7) 0.3674(14) 0.0645(6) 0.125(5) Uani 1 1 d U . .
O8 O 0.5412(6) 0.4258(12) -0.0051(5) 0.100(4) Uani 1 1 d U . .
H8A H 0.5885 0.4324 -0.0077 0.150 Uiso 1 1 d R . .
O9 O 0.3278(4) 1.2308(7) -0.4119(3) 0.0438(19) Uani 1 1 d U . .
O10 O 0.2833(4) 1.2149(6) -0.4813(2) 0.0365(18) Uani 1 1 d U . .
O11 O 0.0298(4) 1.2050(8) -0.4823(3) 0.050(2) Uani 1 1 d U . .
O12 O -0.0194(4) 1.1599(8) -0.4177(3) 0.054(2) Uani 1 1 d U . .
O13 O -0.0762(4) 1.0797(6) -0.1608(3) 0.0410(18) Uani 1 1 d U . .
O14 O -0.0878(4) 0.9738(7) -0.0993(3) 0.0461(19) Uani 1 1 d U . .
O15 O 0.0982(4) 0.7385(7) -0.0487(3) 0.0457(18) Uani 1 1 d U . .
O16 O 0.1846(4) 0.7093(7) -0.0923(3) 0.0373(17) Uani 1 1 d U . .
O17 O 0.0719(4) 0.5920(7) 0.0361(3) 0.0422(18) Uani 1 1 d U . .
O18 O 0.0841(4) 0.4974(8) -0.0303(4) 0.056(2) Uani 1 1 d U . .
O19 O -0.0843(4) 0.2518(7) -0.0874(3) 0.0463(19) Uani 1 1 d U . .
H19 H -0.1035 0.1978 -0.1082 0.069 Uiso 1 1 d R . .
O20 O -0.1833(4) 0.2413(7) -0.0531(3) 0.0440(19) Uani 1 1 d U . .
O21 O -0.3638(4) 0.7466(8) 0.2717(3) 0.048(2) Uani 1 1 d U . .
H21A H -0.3993 0.7651 0.2927 0.072 Uiso 1 1 d R . .
O22 O -0.3062(4) 0.7505(7) 0.3386(3) 0.047(2) Uani 1 1 d U . .
O23 O -0.0587(4) 0.7511(7) 0.3312(4) 0.055(2) Uani 1 1 d U . .
O24 O -0.0096(4) 0.7066(8) 0.2661(3) 0.054(2) Uani 1 1 d U . .
O25 O 0.1529(5) 0.9449(8) 0.0165(4) 0.070(3) Uani 1 1 d 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 O18 2.207(9) . ?
Cd1 O16 2.286(8) . ?
Cd1 O2 2.290(8) . ?
Cd1 O10 2.404(7) 3_545 ?
Cd1 O4 2.437(8) 3_554 ?
Cd1 O1 2.487(8) . ?
Cd1 O15 2.646(8) . ?
Cd2 O3 2.219(8) 2_554 ?
Cd2 O20 2.261(9) . ?
Cd2 O14 2.301(8) 1_545 ?
Cd2 O1 2.397(8) 4_455 ?
Cd2 O22 2.528(9) 3_444 ?
Cd2 O13 2.604(8) 1_545 ?
Cd2 H19 1.9128 . ?
Cd3 O5 2.233(9) . ?
Cd3 O21 2.319(8) 1_645 ?
Cd3 O13 2.322(8) 3_535 ?
Cd3 O19 2.343(8) 3_545 ?
Cd3 O24 2.381(9) 4 ?
Cd3 O23 2.429(9) 4 ?
Cd4 O12 2.277(8) 2_575 ?
Cd4 O15 2.295(9) . ?
Cd4 O25 2.305(10) . ?
Cd4 O9 2.333(9) 3_545 ?
Cd4 O17 2.335(8) . ?
Cd4 O10 2.567(8) 3_545 ?
Cd4 O11 2.583(8) 2_575 ?
C1 O2 1.257(14) . ?
C1 O1 1.261(14) . ?
C1 C2 1.461(16) . ?
C2 C8 1.402(18) . ?
C2 C3 1.412(17) . ?
C3 C4 1.391(16) . ?
C3 H3 0.9300 . ?
C4 C6 1.375(18) . ?
C4 C5 1.45(2) . ?
C5 O7 1.262(19) . ?
C5 O8 1.27(2) . ?
C6 C7 1.446(18) . ?
C6 H6 0.9300 . ?
C7 C8 1.361(17) . ?
C7 C9 1.486(17) . ?
C8 H8 0.9300 . ?
C9 N2 1.307(18) . ?
C9 N1 1.375(16) . ?
C10 N3 1.303(17) . ?
C10 N1 1.349(16) . ?
C10 C11 1.490(16) . ?
C11 C18 1.362(17) . ?
C11 C12 1.390(17) . ?
C12 C13 1.382(17) . ?
C12 H12 0.9300 . ?
C13 C15 1.379(16) . ?
C13 C14 1.534(18) . ?
C14 O6 1.255(16) . ?
C14 O5 1.274(15) . ?
C15 C16 1.388(15) . ?
C15 H15 0.9300 . ?
C16 C18 1.396(16) . ?
C16 C17 1.522(15) . ?
C17 O4 1.264(14) . ?
C17 O3 1.276(14) . ?
C18 H18 0.9300 . ?
C19 O20 1.219(15) . ?
C19 O19 1.289(14) . ?
C19 C20 1.504(16) . ?
C20 C26 1.366(16) . ?
C20 C21 1.421(16) . ?
C21 C22 1.370(16) . ?
C21 H21 0.9300 . ?
C22 C23 1.391(15) . ?
C22 C27 1.491(15) . ?
C23 C24 1.393(16) . ?
C23 H23 0.9300 . ?
C24 C26 1.378(16) . ?
C24 C25 1.569(16) . ?
C25 O17 1.226(15) . ?
C25 O18 1.244(15) . ?
C26 H26 0.9300 . ?
C27 N5 1.347(15) . ?
C27 N4 1.360(14) . ?
C28 N4 1.298(14) . ?
C28 N6 1.321(15) . ?
C28 C29 1.495(16) . ?
C29 C36 1.380(16) . ?
C29 C30 1.382(15) . ?
C30 C31 1.404(16) . ?
C30 H30 0.9300 . ?
C31 C33 1.389(16) . ?
C31 C32 1.504(15) . ?
C32 O22 1.243(15) . ?
C32 O21 1.290(14) . ?
C33 C34 1.397(16) . ?
C33 H33 0.9300 . ?
C34 C36 1.377(17) . ?
C34 C35 1.514(17) . ?
C35 O23 1.239(16) . ?
C35 O24 1.264(15) . ?
C36 H36 0.9300 . ?
C37 O16 1.227(13) . ?
C37 O15 1.234(13) . ?
C37 C38 1.553(14) . ?
C38 C44 1.377(15) . ?
C38 C39 1.385(15) . ?
C39 C40 1.376(15) . ?
C39 H39 0.9300 . ?
C40 C41 1.441(15) . ?
C40 C45 1.461(15) . ?
C41 C42 1.382(15) . ?
C41 H41 0.9300 . ?
C42 C44 1.410(15) . ?
C42 C43 1.499(14) . ?
C43 O13 1.211(13) . ?
C43 O14 1.269(13) . ?
C44 H44 0.9300 . ?
C45 N9 1.317(14) . ?
C45 N7 1.322(14) . ?
C46 N7 1.327(14) . ?
C46 N8 1.333(15) . ?
C46 C47 1.454(16) . ?
C47 C54 1.371(16) . ?
C47 C48 1.392(16) . ?
C48 C49 1.391(15) . ?
C48 H48 0.9300 . ?
C49 C51 1.374(15) . ?
C49 C50 1.505(15) . ?
C50 O10 1.233(14) . ?
C50 O9 1.264(14) . ?
C51 C52 1.386(16) . ?
C51 H51 0.9300 . ?
C52 C54 1.404(16) . ?
C52 C53 1.511(15) . ?
C53 O12 1.231(14) . ?
C53 O11 1.256(14) . ?
C54 H54 0.9300 . ?
N2 N3 1.345(15) . ?
N3 H3A 0.8600 . ?
N5 N6 1.371(13) . ?
N5 H5 0.8600 . ?
N8 N9 1.376(14) . ?
N9 H9 0.8600 . ?
O1 Cd2 2.397(8) 4 ?
O3 Cd2 2.219(8) 2 ?
O4 Cd1 2.437(8) 3_545 ?
O6 H6A 0.9601 . ?
O8 H8A 0.9599 . ?
O9 Cd4 2.333(9) 3_554 ?
O10 Cd1 2.404(7) 3_554 ?
O10 Cd4 2.567(8) 3_554 ?
O11 Cd4 2.583(8) 2_574 ?
O12 Cd4 2.277(8) 2_574 ?
O13 Cd3 2.322(8) 3_564 ?
O13 Cd2 2.604(8) 1_565 ?
O14 Cd2 2.301(8) 1_565 ?
O19 Cd3 2.343(8) 3_554 ?
O19 H19 0.9601 . ?
O21 Cd3 2.319(8) 1_465 ?
O21 H21A 0.9599 . ?
O22 Cd2 2.528(9) 3_455 ?
O23 Cd3 2.429(9) 4_455 ?
O24 Cd3 2.381(9) 4_455 ?

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
O18 Cd1 O16 111.1(3) . . ?
O18 Cd1 O2 93.9(3) . . ?
O16 Cd1 O2 155.0(3) . . ?
O18 Cd1 O10 120.0(3) . 3_545 ?
O16 Cd1 O10 87.0(3) . 3_545 ?
O2 Cd1 O10 82.1(3) . 3_545 ?
O18 Cd1 O4 82.0(3) . 3_554 ?
O16 Cd1 O4 84.8(3) . 3_554 ?
O2 Cd1 O4 97.0(3) . 3_554 ?
O10 Cd1 O4 158.0(3) 3_545 3_554 ?
O18 Cd1 O1 137.9(3) . . ?
O16 Cd1 O1 102.3(3) . . ?
O2 Cd1 O1 54.6(3) . . ?
O10 Cd1 O1 85.7(3) 3_545 . ?
O4 Cd1 O1 76.1(3) 3_554 . ?
O18 Cd1 O15 74.6(3) . . ?
O16 Cd1 O15 51.5(3) . . ?
O2 Cd1 O15 143.8(3) . . ?
O10 Cd1 O15 75.0(3) 3_545 . ?
O4 Cd1 O15 114.6(3) 3_554 . ?
O1 Cd1 O15 147.4(3) . . ?
O3 Cd2 O20 142.9(3) 2_554 . ?
O3 Cd2 O14 95.0(3) 2_554 1_545 ?
O20 Cd2 O14 121.2(3) . 1_545 ?
O3 Cd2 O1 98.5(3) 2_554 4_455 ?
O20 Cd2 O1 84.1(3) . 4_455 ?
O14 Cd2 O1 76.7(3) 1_545 4_455 ?
O3 Cd2 O22 83.3(3) 2_554 3_444 ?
O20 Cd2 O22 80.3(3) . 3_444 ?
O14 Cd2 O22 127.6(3) 1_545 3_444 ?
O1 Cd2 O22 155.5(3) 4_455 3_444 ?
O3 Cd2 O13 86.6(3) 2_554 1_545 ?
O20 Cd2 O13 120.4(3) . 1_545 ?
O14 Cd2 O13 52.3(3) 1_545 1_545 ?
O1 Cd2 O13 128.9(3) 4_455 1_545 ?
O22 Cd2 O13 75.5(3) 3_444 1_545 ?
O3 Cd2 H19 133.5 2_554 . ?
O20 Cd2 H19 66.6 . . ?
O14 Cd2 H19 80.0 1_545 . ?
O1 Cd2 H19 124.4 4_455 . ?
O22 Cd2 H19 65.4 3_444 . ?
O13 Cd2 H19 53.8 1_545 . ?
O5 Cd3 O21 107.8(3) . 1_645 ?
O5 Cd3 O13 165.7(3) . 3_535 ?
O21 Cd3 O13 81.6(3) 1_645 3_535 ?
O5 Cd3 O19 87.4(3) . 3_545 ?
O21 Cd3 O19 125.7(3) 1_645 3_545 ?
O13 Cd3 O19 78.3(3) 3_535 3_545 ?
O5 Cd3 O24 87.5(3) . 4 ?
O21 Cd3 O24 79.3(3) 1_645 4 ?
O13 Cd3 O24 105.1(3) 3_535 4 ?
O19 Cd3 O24 154.7(3) 3_545 4 ?
O5 Cd3 O23 90.6(3) . 4 ?
O21 Cd3 O23 128.9(3) 1_645 4 ?
O13 Cd3 O23 91.6(3) 3_535 4 ?
O19 Cd3 O23 101.8(3) 3_545 4 ?
O24 Cd3 O23 53.6(3) 4 4 ?
O12 Cd4 O15 136.0(3) 2_575 . ?
O12 Cd4 O25 100.2(4) 2_575 . ?
O15 Cd4 O25 91.4(4) . . ?
O12 Cd4 O9 93.5(3) 2_575 3_545 ?
O15 Cd4 O9 128.9(3) . 3_545 ?
O25 Cd4 O9 91.0(3) . 3_545 ?
O12 Cd4 O17 96.1(3) 2_575 . ?
O15 Cd4 O17 82.0(3) . . ?
O25 Cd4 O17 162.0(3) . . ?
O9 Cd4 O17 80.4(3) 3_545 . ?
O12 Cd4 O10 145.5(3) 2_575 3_545 ?
O15 Cd4 O10 78.4(3) . 3_545 ?
O25 Cd4 O10 77.4(3) . 3_545 ?
O9 Cd4 O10 52.5(3) 3_545 3_545 ?
O17 Cd4 O10 84.9(3) . 3_545 ?
O12 Cd4 O11 52.3(3) 2_575 2_575 ?
O15 Cd4 O11 84.1(3) . 2_575 ?
O25 Cd4 O11 114.1(3) . 2_575 ?
O9 Cd4 O11 139.2(3) 3_545 2_575 ?
O17 Cd4 O11 82.0(3) . 2_575 ?
O10 Cd4 O11 159.4(3) 3_545 2_575 ?
O2 C1 O1 121.7(10) . . ?
O2 C1 C2 116.9(11) . . ?
O1 C1 C2 121.3(11) . . ?
C8 C2 C3 116.5(12) . . ?
C8 C2 C1 121.8(12) . . ?
C3 C2 C1 121.7(12) . . ?
C4 C3 C2 123.6(12) . . ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 . . ?
C6 C4 C3 119.0(12) . . ?
C6 C4 C5 117.3(12) . . ?
C3 C4 C5 123.2(13) . . ?
O7 C5 O8 120.5(17) . . ?
O7 C5 C4 122.7(17) . . ?
O8 C5 C4 116.8(14) . . ?
C4 C6 C7 118.3(12) . . ?
C4 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C8 C7 C6 121.3(12) . . ?
C8 C7 C9 117.9(12) . . ?
C6 C7 C9 120.7(11) . . ?
C7 C8 C2 121.2(13) . . ?
C7 C8 H8 119.4 . . ?
C2 C8 H8 119.4 . . ?
N2 C9 N1 111.4(12) . . ?
N2 C9 C7 124.4(12) . . ?
N1 C9 C7 124.2(13) . . ?
N3 C10 N1 114.8(12) . . ?
N3 C10 C11 120.9(12) . . ?
N1 C10 C11 124.3(12) . . ?
C18 C11 C12 119.2(11) . . ?
C18 C11 C10 120.9(11) . . ?
C12 C11 C10 119.4(11) . . ?
C13 C12 C11 119.8(12) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C15 C13 C12 122.0(12) . . ?
C15 C13 C14 118.3(12) . . ?
C12 C13 C14 119.2(11) . . ?
O6 C14 O5 122.1(13) . . ?
O6 C14 C13 116.4(12) . . ?
O5 C14 C13 121.5(12) . . ?
C13 C15 C16 117.5(12) . . ?
C13 C15 H15 121.2 . . ?
C16 C15 H15 121.2 . . ?
C15 C16 C18 120.8(11) . . ?
C15 C16 C17 122.6(11) . . ?
C18 C16 C17 116.6(10) . . ?
O4 C17 O3 124.3(11) . . ?
O4 C17 C16 117.9(11) . . ?
O3 C17 C16 117.5(10) . . ?
C11 C18 C16 120.7(11) . . ?
C11 C18 H18 119.6 . . ?
C16 C18 H18 119.6 . . ?
O20 C19 O19 125.3(12) . . ?
O20 C19 C20 119.0(11) . . ?
O19 C19 C20 115.3(11) . . ?
C26 C20 C21 119.0(11) . . ?
C26 C20 C19 119.5(11) . . ?
C21 C20 C19 121.5(11) . . ?
C22 C21 C20 119.4(11) . . ?
C22 C21 H21 120.3 . . ?
C20 C21 H21 120.3 . . ?
C21 C22 C23 121.4(10) . . ?
C21 C22 C27 121.8(10) . . ?
C23 C22 C27 116.7(10) . . ?
C22 C23 C24 118.5(11) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C26 C24 C23 120.5(11) . . ?
C26 C24 C25 120.9(11) . . ?
C23 C24 C25 118.6(10) . . ?
O17 C25 O18 128.2(12) . . ?
O17 C25 C24 117.9(11) . . ?
O18 C25 C24 113.9(11) . . ?
C20 C26 C24 121.2(11) . . ?
C20 C26 H26 119.4 . . ?
C24 C26 H26 119.4 . . ?
N5 C27 N4 111.5(10) . . ?
N5 C27 C22 124.9(10) . . ?
N4 C27 C22 123.6(11) . . ?
N4 C28 N6 112.2(10) . . ?
N4 C28 C29 125.6(11) . . ?
N6 C28 C29 122.2(10) . . ?
C36 C29 C30 118.4(11) . . ?
C36 C29 C28 119.3(10) . . ?
C30 C29 C28 122.3(10) . . ?
C29 C30 C31 121.1(10) . . ?
C29 C30 H30 119.5 . . ?
C31 C30 H30 119.5 . . ?
C33 C31 C30 118.4(10) . . ?
C33 C31 C32 119.2(11) . . ?
C30 C31 C32 122.3(10) . . ?
O22 C32 O21 123.7(10) . . ?
O22 C32 C31 119.4(11) . . ?
O21 C32 C31 116.7(10) . . ?
C31 C33 C34 121.3(11) . . ?
C31 C33 H33 119.3 . . ?
C34 C33 H33 119.3 . . ?
C36 C34 C33 117.8(11) . . ?
C36 C34 C35 123.3(11) . . ?
C33 C34 C35 118.9(11) . . ?
O23 C35 O24 120.0(11) . . ?
O23 C35 C34 122.0(11) . . ?
O24 C35 C34 117.6(12) . . ?
C34 C36 C29 122.9(11) . . ?
C34 C36 H36 118.6 . . ?
C29 C36 H36 118.6 . . ?
O16 C37 O15 123.5(11) . . ?
O16 C37 C38 120.3(10) . . ?
O15 C37 C38 116.2(10) . . ?
C44 C38 C39 121.0(10) . . ?
C44 C38 C37 118.2(9) . . ?
C39 C38 C37 120.6(10) . . ?
C40 C39 C38 119.4(10) . . ?
C40 C39 H39 120.3 . . ?
C38 C39 H39 120.3 . . ?
C39 C40 C41 120.6(10) . . ?
C39 C40 C45 123.1(10) . . ?
C41 C40 C45 116.2(10) . . ?
C42 C41 C40 118.6(10) . . ?
C42 C41 H41 120.7 . . ?
C40 C41 H41 120.7 . . ?
C41 C42 C44 119.6(10) . . ?
C41 C42 C43 118.2(10) . . ?
C44 C42 C43 122.0(10) . . ?
O13 C43 O14 122.8(10) . . ?
O13 C43 C42 119.6(10) . . ?
O14 C43 C42 117.5(9) . . ?
C38 C44 C42 120.5(10) . . ?
C38 C44 H44 119.8 . . ?
C42 C44 H44 119.8 . . ?
N9 C45 N7 110.0(10) . . ?
N9 C45 C40 121.2(10) . . ?
N7 C45 C40 128.5(10) . . ?
N7 C46 N8 111.0(11) . . ?
N7 C46 C47 127.8(11) . . ?
N8 C46 C47 120.8(11) . . ?
C54 C47 C48 119.8(11) . . ?
C54 C47 C46 120.4(11) . . ?
C48 C47 C46 119.7(11) . . ?
C49 C48 C47 120.0(11) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C51 C49 C48 120.2(11) . . ?
C51 C49 C50 121.2(10) . . ?
C48 C49 C50 118.5(10) . . ?
O10 C50 O9 121.6(10) . . ?
O10 C50 C49 120.0(11) . . ?
O9 C50 C49 118.5(10) . . ?
C49 C51 C52 120.0(11) . . ?
C49 C51 H51 120.0 . . ?
C52 C51 H51 120.0 . . ?
C51 C52 C54 119.9(10) . . ?
C51 C52 C53 119.4(10) . . ?
C54 C52 C53 120.7(10) . . ?
O12 C53 O11 120.4(11) . . ?
O12 C53 C52 118.5(11) . . ?
O11 C53 C52 121.1(10) . . ?
C47 C54 C52 120.0(11) . . ?
C47 C54 H54 120.0 . . ?
C52 C54 H54 120.0 . . ?
C10 N1 C9 100.4(11) . . ?
C9 N2 N3 108.5(12) . . ?
C10 N3 N2 104.8(12) . . ?
C10 N3 H3A 127.6 . . ?
N2 N3 H3A 127.6 . . ?
C28 N4 C27 104.4(10) . . ?
C27 N5 N6 103.8(9) . . ?
C27 N5 H5 128.1 . . ?
N6 N5 H5 128.1 . . ?
C28 N6 N5 108.0(9) . . ?
C45 N7 C46 106.2(9) . . ?
C46 N8 N9 104.7(10) . . ?
C45 N9 N8 107.8(10) . . ?
C45 N9 H9 126.1 . . ?
N8 N9 H9 126.1 . . ?
C1 O1 Cd2 118.9(8) . 4 ?
C1 O1 Cd1 87.1(7) . . ?
Cd2 O1 Cd1 109.4(3) 4 . ?
C1 O2 Cd1 96.3(7) . . ?
C17 O3 Cd2 102.5(7) . 2 ?
C17 O4 Cd1 112.6(7) . 3_545 ?
C14 O5 Cd3 123.1(9) . . ?
C14 O6 H6A 108.8 . . ?
C5 O8 H8A 108.4 . . ?
C50 O9 Cd4 98.1(7) . 3_554 ?
C50 O10 Cd1 127.6(8) . 3_554 ?
C50 O10 Cd4 87.8(7) . 3_554 ?
Cd1 O10 Cd4 91.9(2) 3_554 3_554 ?
C53 O11 Cd4 85.9(7) . 2_574 ?
C53 O12 Cd4 101.2(8) . 2_574 ?
C43 O13 Cd3 132.6(7) . 3_564 ?
C43 O13 Cd2 85.6(7) . 1_565 ?
Cd3 O13 Cd2 94.8(3) 3_564 1_565 ?
C43 O14 Cd2 98.5(7) . 1_565 ?
C37 O15 Cd4 139.4(8) . . ?
C37 O15 Cd1 83.4(7) . . ?
Cd4 O15 Cd1 92.4(3) . . ?
C37 O16 Cd1 100.7(7) . . ?
C25 O17 Cd4 127.7(9) . . ?
C25 O18 Cd1 112.9(9) . . ?
C19 O19 Cd3 139.0(8) . 3_554 ?
C19 O19 H19 109.0 . . ?
Cd3 O19 H19 62.9 3_554 . ?
C19 O20 Cd2 101.0(8) . . ?
C32 O21 Cd3 100.3(7) . 1_465 ?
C32 O21 H21A 109.0 . . ?
Cd3 O21 H21A 10.8 1_465 . ?
C32 O22 Cd2 125.5(8) . 3_455 ?
C35 O23 Cd3 92.3(8) . 4_455 ?
C35 O24 Cd3 94.0(8) . 4_455 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        67.25
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.104
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.133
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 0.750 0.313 0.073 1057 349 ' '
2 0.250 0.198 0.180 1058 349 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
