# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1031194'
_audit_update_record             
;
2014-10-27 deposited with the CCDC.
2014-12-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            1-D
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H36 Cd3 N10 O18'
_chemical_formula_weight         1378.10
_chemical_absolute_configuration R

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'
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 0.468 -0.025 0.015 12505 1991 ' '
_platon_squeeze_details          ?

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   P4(3)32

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'z, x, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z, x'
'-y, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z, x+1/2'
'y+1/4, x+3/4, -z+3/4'
'-y+1/4, -x+1/4, -z+1/4'
'y+3/4, -x+3/4, z+1/4'
'-y+3/4, x+1/4, z+3/4'
'x+1/4, z+3/4, -y+3/4'
'-x+3/4, z+1/4, y+3/4'
'-x+1/4, -z+1/4, -y+1/4'
'x+3/4, -z+3/4, y+1/4'
'z+1/4, y+3/4, -x+3/4'
'z+3/4, -y+3/4, x+1/4'
'-z+3/4, y+1/4, x+3/4'
'-z+1/4, -y+1/4, -x+1/4'

_cell_length_a                   29.59550(10)
_cell_length_b                   29.59550(10)
_cell_length_c                   29.59550(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     25922.51(15)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5536
_cell_measurement_theta_min      3.6510
_cell_measurement_theta_max      46.9500

_exptl_crystal_description       polyhedron
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8184
_exptl_absorpt_coefficient_mu    6.298
_exptl_absorpt_correction_T_min  0.56489
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            12945
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.34
_diffrn_reflns_theta_max         58.47
_reflns_number_total             4716
_reflns_number_gt                3142
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1000P)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    none
_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   -0.001(14)
_refine_ls_number_reflns         4716
_refine_ls_number_parameters     358
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0557
_refine_ls_wR_factor_ref         0.1663
_refine_ls_wR_factor_gt          0.1518
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_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 0.97813(3) 0.27607(3) 0.99793(3) 0.1143(4) Uani 1 1 d . . .
Cd2 Cd 0.81324(6) 0.43676(6) 0.6250 0.1777(9) Uani 1 2 d S . .
O7 O 0.8127(3) 0.4772(3) 0.6869(3) 0.118(2) Uani 1 1 d . . .
C24 C 0.9828(4) 0.5472(3) 0.5180(3) 0.083(3) Uani 1 1 d . . .
H24A H 0.9809 0.5695 0.5400 0.100 Uiso 1 1 calc R . .
C4 C 0.9153(4) 0.3757(4) 0.9066(5) 0.115(4) Uani 1 1 d . . .
C23 C 0.9518(3) 0.5132(3) 0.5165(3) 0.073(3) Uani 1 1 d . . .
C21 C 0.8986(5) 0.5441(5) 0.5721(5) 0.164(6) Uani 1 1 d . . .
H21A H 0.9067 0.5744 0.5691 0.197 Uiso 1 1 calc R . .
O2 O 0.8280(3) 0.4424(3) 0.9989(3) 0.125(3) Uani 1 1 d . . .
N4 N 0.8604(3) 0.4862(4) 0.5916(3) 0.113(3) Uani 1 1 d . . .
C18 C 1.0552(3) 0.1194(3) 1.0800(3) 0.078(3) Uani 1 1 d . . .
C9 C 0.8598(5) 0.4117(5) 0.8002(5) 0.118(4) Uani 1 1 d . . .
O1 O 0.7974(3) 0.4835(3) 0.9427(3) 0.124(3) Uani 1 1 d . . .
N1 N 0.8858(4) 0.4369(4) 0.7738(4) 0.126(3) Uani 1 1 d . . .
C7 C 0.8448(4) 0.4304(3) 0.8801(3) 0.086(3) Uani 1 1 d . . .
H7A H 0.8227 0.4505 0.8701 0.103 Uiso 1 1 calc R . .
C19 C 1.0501(3) 0.0904(3) 1.1165(3) 0.085(3) Uani 1 1 d . . .
H19A H 1.0275 0.0947 1.1379 0.101 Uiso 1 1 calc R . .
C1 C 0.8233(4) 0.4520(5) 0.9582(4) 0.111(4) Uani 1 1 d . . .
C2 C 0.8515(4) 0.4257(3) 0.9236(4) 0.098(3) Uani 1 1 d . . .
N3 N 1.0261(3) 0.1569(3) 1.0730(3) 0.111(3) Uani 1 1 d . . .
N5 N 0.9176(3) 0.5096(3) 0.5482(3) 0.110(3) Uani 1 1 d . . .
C5 C 0.9053(4) 0.3839(4) 0.8629(5) 0.112(4) Uani 1 1 d . . .
H5A H 0.9251 0.3728 0.8412 0.135 Uiso 1 1 calc R . .
C17 C 1.0198(4) 0.1843(4) 1.0355(4) 0.108(4) Uani 1 1 d . . .
H17A H 1.0351 0.1812 1.0082 0.130 Uiso 1 1 calc R . .
C20 C 0.8663(6) 0.5285(5) 0.6007(6) 0.181(7) Uani 1 1 d . . .
H20A H 0.8512 0.5451 0.6227 0.217 Uiso 1 1 calc R . .
C22 C 0.8892(5) 0.4752(4) 0.5591(4) 0.122(5) Uani 1 1 d . . .
H22A H 0.8899 0.4470 0.5452 0.147 Uiso 1 1 calc R . .
C3 C 0.8878(4) 0.3988(4) 0.9398(5) 0.118(4) Uani 1 1 d . . .
H3A H 0.8937 0.3961 0.9705 0.142 Uiso 1 1 calc R . .
C13 C 0.8739(5) 0.4462(5) 0.7275(5) 0.139(5) Uani 1 1 d . . .
H13A H 0.8710 0.4177 0.7109 0.166 Uiso 1 1 calc R . .
C10 C 0.9253(6) 0.4593(7) 0.7872(5) 0.186(7) Uani 1 1 d . . .
H10A H 0.9487 0.4378 0.7953 0.223 Uiso 1 1 calc R . .
H10B H 0.9196 0.4790 0.8127 0.223 Uiso 1 1 calc R . .
C14 C 0.8303(5) 0.4714(4) 0.7249(4) 0.096(3) Uani 1 1 d . . .
C6 C 0.8697(4) 0.4064(3) 0.8489(4) 0.085(3) Uani 1 1 d . . .
O5 O 0.8266(3) 0.3905(2) 0.7856(2) 0.125(3) Uani 1 1 d . . .
O6 O 0.8155(3) 0.4908(3) 0.7598(3) 0.133(3) Uani 1 1 d . . .
O3W O 0.7733(2) 0.5233(2) 0.3750 0.105(3) Uani 1 2 d S . .
O4 O 0.9538(5) 0.3370(3) 0.9636(4) 0.201(6) Uani 1 1 d . . .
O3 O 0.9838(4) 0.3390(4) 0.8968(6) 0.214(6) Uani 1 1 d . . .
C8 C 0.9553(6) 0.3499(5) 0.9267(6) 0.141(5) Uani 1 1 d . . .
C16 C 0.9976(6) 0.1757(5) 1.1051(5) 0.165(6) Uani 1 1 d . . .
H16A H 0.9955 0.1681 1.1355 0.199 Uiso 1 1 calc R . .
C12 C 0.9142(6) 0.4721(9) 0.7095(6) 0.228(10) Uani 1 1 d . . .
H12A H 0.9324 0.4529 0.6902 0.273 Uiso 1 1 calc R . .
H12B H 0.9042 0.4980 0.6921 0.273 Uiso 1 1 calc R . .
C11 C 0.9388(10) 0.4860(9) 0.7464(9) 0.310(17) Uani 1 1 d . . .
H11A H 0.9335 0.5179 0.7519 0.373 Uiso 1 1 calc R . .
H11B H 0.9708 0.4818 0.7406 0.373 Uiso 1 1 calc R . .
C15 C 0.9750(7) 0.2057(7) 1.0841(6) 0.245(13) Uani 1 1 d . . .
H15A H 0.9499 0.2196 1.0969 0.294 Uiso 1 1 calc R . .
N2 N 0.9887(3) 0.2157(3) 1.0439(4) 0.113(3) Uani 1 1 d . . .
O1W O 0.9034(4) 0.2854(4) 1.0336(5) 0.239(6) Uani 1 1 d . . .
O2W O 0.8749(4) 0.3751(4) 0.6250 0.199(6) Uani 1 2 d S . .


_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 2.192(9) . ?
Cd1 N2 2.269(9) . ?
Cd1 O6 2.343(9) 21_546 ?
Cd1 O2 2.437(9) 8_746 ?
Cd1 O1W 2.467(10) . ?
Cd1 O1 2.487(8) 8_746 ?
Cd1 O7 2.606(8) 21_546 ?
Cd2 O7 2.189(8) . ?
Cd2 O7 2.189(8) 14_666 ?
Cd2 N4 2.249(9) . ?
Cd2 N4 2.249(9) 14_666 ?
Cd2 O2W 2.580(17) . ?
O7 C14 1.250(12) . ?
O7 Cd1 2.606(8) 23_654 ?
C24 C23 1.360(11) . ?
C24 C23 1.361(10) 6_566 ?
C4 C5 1.348(16) . ?
C4 C3 1.446(16) . ?
C4 C8 1.530(18) . ?
C23 C24 1.361(10) 12_664 ?
C23 N5 1.385(12) . ?
C21 C20 1.360(16) . ?
C21 N5 1.364(14) . ?
O2 C1 1.243(13) . ?
O2 Cd1 2.437(9) 11_567 ?
N4 C20 1.293(14) . ?
N4 C22 1.328(13) . ?
C18 C19 1.367(11) 9_645 ?
C18 C19 1.388(11) . ?
C18 N3 1.421(12) . ?
C9 O5 1.244(13) . ?
C9 N1 1.324(15) . ?
C9 C6 1.478(15) . ?
O1 C1 1.292(14) . ?
O1 Cd1 2.487(8) 11_567 ?
N1 C10 1.402(16) . ?
N1 C13 1.443(15) . ?
C7 C2 1.309(13) . ?
C7 C6 1.380(13) . ?
C19 C18 1.367(11) 5_546 ?
C1 C2 1.534(15) . ?
C2 C3 1.421(14) . ?
N3 C16 1.387(13) . ?
N3 C17 1.389(12) . ?
N5 C22 1.358(12) . ?
C5 C6 1.315(13) . ?
C17 N2 1.330(13) . ?
C13 C14 1.492(17) . ?
C13 C12 1.51(2) . ?
C10 C11 1.50(2) . ?
C14 O6 1.262(12) . ?
O6 Cd1 2.343(9) 23_654 ?
O4 C8 1.157(16) . ?
O3 C8 1.264(18) . ?
C16 C15 1.274(17) . ?
C12 C11 1.38(2) . ?
C15 N2 1.290(15) . ?
O1W O1W 1.68(2) 18_645 ?

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 N2 166.4(5) . . ?
O4 Cd1 O6 97.3(4) . 21_546 ?
N2 Cd1 O6 94.3(4) . 21_546 ?
O4 Cd1 O2 84.8(3) . 8_746 ?
N2 Cd1 O2 91.4(3) . 8_746 ?
O6 Cd1 O2 138.5(3) 21_546 8_746 ?
O4 Cd1 O1W 79.1(5) . . ?
N2 Cd1 O1W 87.4(4) . . ?
O6 Cd1 O1W 138.7(4) 21_546 . ?
O2 Cd1 O1W 82.6(4) 8_746 . ?
O4 Cd1 O1 101.7(4) . 8_746 ?
N2 Cd1 O1 86.4(3) . 8_746 ?
O6 Cd1 O1 85.0(3) 21_546 8_746 ?
O2 Cd1 O1 54.3(3) 8_746 8_746 ?
O1W Cd1 O1 136.2(4) . 8_746 ?
O4 Cd1 O7 89.1(4) . 21_546 ?
N2 Cd1 O7 92.3(3) . 21_546 ?
O6 Cd1 O7 52.3(3) 21_546 21_546 ?
O2 Cd1 O7 168.2(3) 8_746 21_546 ?
O1W Cd1 O7 86.4(4) . 21_546 ?
O1 Cd1 O7 137.2(3) 8_746 21_546 ?
O7 Cd2 O7 133.8(5) . 14_666 ?
O7 Cd2 N4 91.0(3) . . ?
O7 Cd2 N4 88.1(3) 14_666 . ?
O7 Cd2 N4 88.1(3) . 14_666 ?
O7 Cd2 N4 91.0(3) 14_666 14_666 ?
N4 Cd2 N4 177.6(6) . 14_666 ?
O7 Cd2 O2W 113.1(2) . . ?
O7 Cd2 O2W 113.1(2) 14_666 . ?
N4 Cd2 O2W 91.2(3) . . ?
N4 Cd2 O2W 91.2(3) 14_666 . ?
C14 O7 Cd2 132.3(9) . . ?
C14 O7 Cd1 86.8(8) . 23_654 ?
Cd2 O7 Cd1 134.5(4) . 23_654 ?
C23 C24 C23 119.3(10) . 6_566 ?
C5 C4 C3 116.3(12) . . ?
C5 C4 C8 129.2(14) . . ?
C3 C4 C8 114.1(14) . . ?
C24 C23 C24 120.7(10) . 12_664 ?
C24 C23 N5 122.0(11) . . ?
C24 C23 N5 117.4(11) 12_664 . ?
C20 C21 N5 110.9(13) . . ?
C1 O2 Cd1 92.0(9) . 11_567 ?
C20 N4 C22 107.6(11) . . ?
C20 N4 Cd2 128.4(10) . . ?
C22 N4 Cd2 124.0(9) . . ?
C19 C18 C19 123.2(10) 9_645 . ?
C19 C18 N3 114.6(10) 9_645 . ?
C19 C18 N3 122.0(10) . . ?
O5 C9 N1 122.6(13) . . ?
O5 C9 C6 116.1(13) . . ?
N1 C9 C6 121.3(12) . . ?
C1 O1 Cd1 88.6(7) . 11_567 ?
C9 N1 C10 125.8(13) . . ?
C9 N1 C13 121.8(11) . . ?
C10 N1 C13 112.3(11) . . ?
C2 C7 C6 121.4(11) . . ?
C18 C19 C18 116.6(10) 5_546 . ?
O2 C1 O1 125.0(12) . . ?
O2 C1 C2 118.1(14) . . ?
O1 C1 C2 116.9(11) . . ?
C7 C2 C3 120.5(12) . . ?
C7 C2 C1 121.3(11) . . ?
C3 C2 C1 118.0(12) . . ?
C16 N3 C17 103.3(10) . . ?
C16 N3 C18 125.7(11) . . ?
C17 N3 C18 130.9(11) . . ?
C22 N5 C21 100.7(10) . . ?
C22 N5 C23 132.1(11) . . ?
C21 N5 C23 126.4(11) . . ?
C6 C5 C4 124.8(13) . . ?
N2 C17 N3 110.5(11) . . ?
N4 C20 C21 107.2(13) . . ?
N4 C22 N5 112.7(11) . . ?
C2 C3 C4 117.4(12) . . ?
N1 C13 C14 110.8(12) . . ?
N1 C13 C12 103.8(12) . . ?
C14 C13 C12 114.2(14) . . ?
N1 C10 C11 104.3(14) . . ?
O7 C14 O6 121.9(14) . . ?
O7 C14 C13 118.4(12) . . ?
O6 C14 C13 119.0(12) . . ?
C5 C6 C7 118.5(10) . . ?
C5 C6 C9 121.4(12) . . ?
C7 C6 C9 119.5(9) . . ?
C14 O6 Cd1 98.8(8) . 23_654 ?
C8 O4 Cd1 134.1(11) . . ?
O4 C8 O3 127.1(15) . . ?
O4 C8 C4 120.1(17) . . ?
O3 C8 C4 111.8(14) . . ?
C15 C16 N3 105.3(12) . . ?
C11 C12 C13 106.9(15) . . ?
C12 C11 C10 109.9(16) . . ?
C16 C15 N2 116.4(13) . . ?
C15 N2 C17 103.4(10) . . ?
C15 N2 Cd1 133.6(11) . . ?
C17 N2 Cd1 122.2(9) . . ?
O1W O1W Cd1 155.0(6) 18_645 . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        58.47
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.062
