# Electronic Supplementary Material (ESI) for CrystEngComm
# This journal is © The Royal Society of Chemistry 2012


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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
# 
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material 
#  of the CCDC or of third parties, and may not be copied or further 
#  disseminated in any form, whether machine-readable or not,  
#  except for the purpose of generating routine backup copies 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk 
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#  Bona fide researchers may freely download Mercury and enCIFer
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data_a
_database_code_depnum_ccdc_archive 'CCDC 875013'

_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety ?
_chemical_formula_sum
'C48 H32 Cd Cu2 N4 O8'
_chemical_formula_weight 1032.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C' 'C' 0.0033 0.0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H' 'H' 0.0000 0.0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'N' 'N' 0.0061 0.0033
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'O' 'O' 0.0106 0.0060
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Cu' 'Cu' 0.3201 1.2651
'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'

_symmetry_cell_setting tetragonal
_symmetry_space_group_name_H-M I4(1)/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a 18.5081(5)
_cell_length_b 18.5081(5)
_cell_length_c 13.2016(9)
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_volume 4522.2(4)
_cell_formula_units_Z 4
_cell_measurement_temperature 293(2)
_cell_measurement_reflns_used 827
_cell_measurement_theta_min 3.18
_cell_measurement_theta_max 25.03

_exptl_crystal_description prism
_exptl_crystal_colour yellow
_exptl_crystal_size_max .23
_exptl_crystal_size_mid .16
_exptl_crystal_size_min .10
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.516
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 2072
_exptl_absorpt_coefficient_mu 1.455
_exptl_absorpt_correction_T_min 0.756
_exptl_absorpt_correction_T_max 0.865
_exptl_absorpt_correction_type 'multi-scan'
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details
;
?
;

_diffrn_ambient_temperature 293(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Xcalibur, Eos'
_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 2871
_diffrn_reflns_av_R_equivalents 0.0270
_diffrn_reflns_av_sigmaI/netI 0.0484
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_h_max 19
_diffrn_reflns_limit_k_min -20
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_l_min -9
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_theta_min 2.90
_diffrn_reflns_theta_max 24.65
_reflns_number_total 1915
_reflns_number_gt 1192
_reflns_threshold_expression >2sigma(I)

_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1116P)^2^+8.9567P] where P=(Fo^2^+2Fc^2^)/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_number_reflns 1435
_refine_ls_number_parameters 165
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0662
_refine_ls_R_factor_gt 0.0513
_refine_ls_wR_factor_ref 0.1712
_refine_ls_wR_factor_gt 0.1596
_refine_ls_goodness_of_fit_ref 1.089
_refine_ls_restrained_S_all 1.089
_refine_ls_shift/su_max 0.000
_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
Cu1 Cu 1.4994(3) 0.52138(16) -0.4880(4) 0.0765(13) Uani 0.50 1 d P . .
Cd1 Cd 1.0000 0.2500 0.1250 0.0307(4) Uani 1 4 d S . .
O1A O 1.0523(6) 0.3479(7) 0.0144(8) 0.080(3) Uani 0.70 1 d P A 1
O2A O 1.1087(9) 0.2515(10) 0.0263(14) 0.104(5) Uani 0.70 1 d P A 1
O1B O 1.058(2) 0.294(3) -0.011(2) 0.116(18) Uani 0.30 1 d P A 2
O2B O 1.1359(19) 0.281(2) 0.096(3) 0.124(13) Uani 0.30 1 d P A 2
N1 N 1.4276(4) 0.4673(7) -0.4103(6) 0.083(3) Uani 1 1 d . . .
C2 C 1.1518(4) 0.4003(5) -0.1257(6) 0.062(2) Uani 1 1 d . . .
H2A H 1.1087 0.4255 -0.1173 0.074 Uiso 1 1 calc R . .
C3 C 1.1633(4) 0.3367(5) -0.0725(6) 0.054(2) Uani 1 1 d . A .
C4 C 1.2031(4) 0.4264(5) -0.1905(6) 0.056(2) Uani 1 1 d . . .
H4A H 1.1950 0.4696 -0.2248 0.067 Uiso 1 1 calc R . .
C5 C 1.2673(4) 0.3891(4) -0.2056(6) 0.050(2) Uani 1 1 d . . .
C6 C 1.4159(6) 0.3978(8) -0.3986(9) 0.094(4) Uani 1 1 d . . .
H6A H 1.4437 0.3653 -0.4355 0.113 Uiso 1 1 calc R . .
C9 C 1.3230(4) 0.4163(4) -0.2773(6) 0.051(2) Uani 1 1 d . . .
C10 C 1.3882(5) 0.5128(6) -0.3569(7) 0.071(3) Uani 1 1 d . . .
H10A H 1.3960 0.5621 -0.3641 0.085 Uiso 1 1 calc R . .
C11 C 1.2266(6) 0.3025(5) -0.0847(9) 0.084(3) Uani 1 1 d . . .
H11A H 1.2361 0.2613 -0.0466 0.101 Uiso 1 1 calc R . .
C12 C 1.3354(4) 0.4889(5) -0.2902(6) 0.060(2) Uani 1 1 d . . .
H12A H 1.3081 0.5223 -0.2540 0.072 Uiso 1 1 calc R . .
C13 C 1.2780(5) 0.3269(5) -0.1524(8) 0.078(3) Uani 1 1 d . . .
H13A H 1.3203 0.3006 -0.1618 0.094 Uiso 1 1 calc R . .
C16 C 1.3637(6) 0.3710(5) -0.3333(8) 0.081(3) Uani 1 1 d . . .
H16A H 1.3567 0.3214 -0.3281 0.098 Uiso 1 1 calc R . .
C17 C 1.1083(6) 0.3072(5) -0.0022(7) 0.049(2) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.0435(12) 0.121(4) 0.065(2) 0.029(3) 0.0164(14) -0.014(3)
Cd1 0.0305(5) 0.0305(5) 0.0311(6) 0.000 0.000 0.000
O1A 0.071(8) 0.107(9) 0.061(6) -0.005(6) 0.014(5) -0.044(7)
O2A 0.075(10) 0.124(14) 0.113(12) 0.049(10) 0.033(9) -0.008(8)
O1B 0.12(3) 0.17(4) 0.059(17) -0.03(2) 0.048(19) -0.12(3)
O2B 0.09(3) 0.19(4) 0.09(2) 0.05(2) 0.040(19) 0.04(2)
N1 0.051(5) 0.137(9) 0.060(5) 0.028(6) 0.009(4) -0.010(5)
C2 0.044(5) 0.084(7) 0.057(5) 0.007(5) 0.017(4) 0.000(4)
C3 0.055(5) 0.056(5) 0.051(5) -0.005(4) 0.017(4) -0.013(4)
C4 0.049(5) 0.062(5) 0.057(5) 0.016(4) 0.009(4) -0.005(4)
C5 0.043(5) 0.056(5) 0.052(5) 0.008(4) 0.014(4) -0.012(4)
C6 0.080(8) 0.107(10) 0.095(8) 0.009(7) 0.041(6) 0.013(7)
C9 0.045(5) 0.061(6) 0.048(4) 0.005(4) 0.010(4) -0.009(4)
C10 0.062(6) 0.093(8) 0.058(6) 0.031(5) 0.001(5) -0.027(5)
C11 0.095(8) 0.051(6) 0.106(8) 0.028(6) 0.050(7) 0.010(5)
C12 0.058(6) 0.067(6) 0.056(5) 0.012(5) 0.009(4) -0.014(4)
C13 0.067(6) 0.059(6) 0.109(8) 0.024(6) 0.041(6) 0.007(4)
C16 0.092(8) 0.067(7) 0.086(7) 0.003(6) 0.048(6) 0.003(5)
C17 0.064(7) 0.030(5) 0.052(5) -0.002(4) 0.037(5) -0.017(5)

_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
Cu1 Cu1 0.853(5) 9_864 ?
Cu1 N1 1.916(9) 9_864 ?
Cu1 N1 1.954(9) . ?
Cd1 O1B 2.24(3) 6_654 ?
Cd1 O1B 2.24(3) . ?
Cd1 O1B 2.24(3) 12_756 ?
Cd1 O1B 2.24(3) 15_665 ?
Cd1 O2A 2.398(13) 6_654 ?
Cd1 O2A 2.398(13) 12_756 ?
Cd1 O2A 2.398(13) . ?
Cd1 O2A 2.398(13) 15_665 ?
Cd1 O1A 2.520(10) 6_654 ?
Cd1 O1A 2.520(10) 15_665 ?
Cd1 O1A 2.520(10) . ?
Cd1 O1A 2.520(10) 12_756 ?
O1A C17 1.300(16) . ?
O2A C17 1.099(16) . ?
O1B C17 0.97(3) . ?
O2B C17 1.48(4) . ?
N1 C6 1.314(14) . ?
N1 C10 1.318(14) . ?
N1 Cu1 1.916(9) 9_864 ?
C2 C4 1.366(11) . ?
C2 C3 1.388(13) . ?
C2 H2A 0.9300 . ?
C3 C11 1.342(12) . ?
C3 C17 1.482(12) . ?
C4 C5 1.388(11) . ?
C4 H4A 0.9300 . ?
C5 C13 1.364(11) . ?
C5 C9 1.487(11) . ?
C6 C16 1.386(15) . ?
C6 H6A 0.9300 . ?
C9 C16 1.348(12) . ?
C9 C12 1.374(11) . ?
C10 C12 1.388(12) . ?
C10 H10A 0.9300 . ?
C11 C13 1.381(12) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C16 H16A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu1 Cu1 N1 79.8(7) 9_864 9_864 ?
Cu1 Cu1 N1 74.8(7) 9_864 . ?
N1 Cu1 N1 154.57(19) 9_864 . ?
O1B Cd1 O1B 73.5(14) 6_654 . ?
O1B Cd1 O1B 129.9(9) 6_654 12_756 ?
O1B Cd1 O1B 129.9(9) . 12_756 ?
O1B Cd1 O1B 129.9(9) 6_654 15_665 ?
O1B Cd1 O1B 129.9(9) . 15_665 ?
O1B Cd1 O1B 73.5(14) 12_756 15_665 ?
O1B Cd1 O2A 32.8(14) 6_654 6_654 ?
O1B Cd1 O2A 88.2(13) . 6_654 ?
O1B Cd1 O2A 97.9(10) 12_756 6_654 ?
O1B Cd1 O2A 137.1(18) 15_665 6_654 ?
O1B Cd1 O2A 137.1(18) 6_654 12_756 ?
O1B Cd1 O2A 97.9(10) . 12_756 ?
O1B Cd1 O2A 32.8(14) 12_756 12_756 ?
O1B Cd1 O2A 88.2(13) 15_665 12_756 ?
O2A Cd1 O2A 107.2(5) 6_654 12_756 ?
O1B Cd1 O2A 88.2(13) 6_654 . ?
O1B Cd1 O2A 32.8(14) . . ?
O1B Cd1 O2A 137.1(18) 12_756 . ?
O1B Cd1 O2A 97.9(10) 15_665 . ?
O2A Cd1 O2A 114.2(10) 6_654 . ?
O2A Cd1 O2A 107.2(5) 12_756 . ?
O1B Cd1 O2A 97.9(10) 6_654 15_665 ?
O1B Cd1 O2A 137.1(18) . 15_665 ?
O1B Cd1 O2A 88.2(13) 12_756 15_665 ?
O1B Cd1 O2A 32.8(14) 15_665 15_665 ?
O2A Cd1 O2A 107.2(5) 6_654 15_665 ?
O2A Cd1 O2A 114.2(10) 12_756 15_665 ?
O2A Cd1 O2A 107.2(5) . 15_665 ?
O1B Cd1 O1A 24.9(12) 6_654 6_654 ?
O1B Cd1 O1A 88.8(9) . 6_654 ?
O1B Cd1 O1A 132.0(17) 12_756 6_654 ?
O1B Cd1 O1A 105.0(13) 15_665 6_654 ?
O2A Cd1 O1A 49.8(5) 6_654 6_654 ?
O2A Cd1 O1A 156.1(6) 12_756 6_654 ?
O2A Cd1 O1A 90.9(6) . 6_654 ?
O2A Cd1 O1A 73.5(5) 15_665 6_654 ?
O1B Cd1 O1A 132.0(17) 6_654 15_665 ?
O1B Cd1 O1A 105.0(13) . 15_665 ?
O1B Cd1 O1A 88.8(9) 12_756 15_665 ?
O1B Cd1 O1A 24.9(12) 15_665 15_665 ?
O2A Cd1 O1A 156.1(6) 6_654 15_665 ?
O2A Cd1 O1A 90.9(6) 12_756 15_665 ?
O2A Cd1 O1A 73.5(5) . 15_665 ?
O2A Cd1 O1A 49.8(5) 15_665 15_665 ?
O1A Cd1 O1A 109.6(3) 6_654 15_665 ?
O1B Cd1 O1A 88.8(9) 6_654 . ?
O1B Cd1 O1A 24.9(12) . . ?
O1B Cd1 O1A 105.0(13) 12_756 . ?
O1B Cd1 O1A 132.0(17) 15_665 . ?
O2A Cd1 O1A 90.9(6) 6_654 . ?
O2A Cd1 O1A 73.5(5) 12_756 . ?
O2A Cd1 O1A 49.8(5) . . ?
O2A Cd1 O1A 156.1(6) 15_665 . ?
O1A Cd1 O1A 109.2(5) 6_654 . ?
O1A Cd1 O1A 109.6(3) 15_665 . ?
O1B Cd1 O1A 105.0(13) 6_654 12_756 ?
O1B Cd1 O1A 132.0(17) . 12_756 ?
O1B Cd1 O1A 24.9(12) 12_756 12_756 ?
O1B Cd1 O1A 88.8(9) 15_665 12_756 ?
O2A Cd1 O1A 73.5(5) 6_654 12_756 ?
O2A Cd1 O1A 49.8(5) 12_756 12_756 ?
O2A Cd1 O1A 156.1(6) . 12_756 ?
O2A Cd1 O1A 90.9(6) 15_665 12_756 ?
O1A Cd1 O1A 109.6(3) 6_654 12_756 ?
O1A Cd1 O1A 109.2(5) 15_665 12_756 ?
O1A Cd1 O1A 109.6(3) . 12_756 ?
C17 O1A Cd1 89.3(7) . . ?
C17 O2A Cd1 101.0(10) . . ?
C17 O1B Cd1 117(3) . . ?
C17 O2B Cd1 82.3(18) . . ?
C6 N1 C10 118.1(8) . . ?
C6 N1 Cu1 107.8(8) . 9_864 ?
C10 N1 Cu1 134.0(9) . 9_864 ?
C6 N1 Cu1 132.5(8) . . ?
C10 N1 Cu1 109.3(8) . . ?
Cu1 N1 Cu1 25.43(19) 9_864 . ?
C4 C2 C3 120.7(8) . . ?
C4 C2 H2A 119.7 . . ?
C3 C2 H2A 119.7 . . ?
C11 C3 C2 118.3(7) . . ?
C11 C3 C17 120.1(9) . . ?
C2 C3 C17 121.6(8) . . ?
C2 C4 C5 120.6(8) . . ?
C2 C4 H4A 119.7 . . ?
C5 C4 H4A 119.7 . . ?
C13 C5 C4 118.0(7) . . ?
C13 C5 C9 120.9(7) . . ?
C4 C5 C9 121.1(7) . . ?
N1 C6 C16 122.5(10) . . ?
N1 C6 H6A 118.7 . . ?
C16 C6 H6A 118.7 . . ?
C16 C9 C12 116.6(8) . . ?
C16 C9 C5 121.8(8) . . ?
C12 C9 C5 121.6(7) . . ?
N1 C10 C12 121.8(10) . . ?
N1 C10 H10A 119.1 . . ?
C12 C10 H10A 119.1 . . ?
C3 C11 C13 121.6(9) . . ?
C3 C11 H11A 119.2 . . ?
C13 C11 H11A 119.2 . . ?
C9 C12 C10 120.4(9) . . ?
C9 C12 H12A 119.8 . . ?
C10 C12 H12A 119.8 . . ?
C5 C13 C11 120.7(8) . . ?
C5 C13 H13A 119.7 . . ?
C11 C13 H13A 119.7 . . ?
C9 C16 C6 120.6(10) . . ?
C9 C16 H16A 119.7 . . ?
C6 C16 H16A 119.7 . . ?
O1B C17 O2A 79(3) . . ?
O1B C17 O1A 53(3) . . ?
O2A C17 O1A 119.5(12) . . ?
O1B C17 C3 133(2) . . ?
O2A C17 C3 123.7(12) . . ?
O1A C17 C3 116.1(9) . . ?
O1B C17 O2B 110(3) . . ?
O2A C17 O2B 51.9(19) . . ?
O1A C17 O2B 108.7(14) . . ?
C3 C17 O2B 115.7(16) . . ?

_diffrn_measured_fraction_theta_max 0.949
_diffrn_reflns_theta_full 24.65
_diffrn_measured_fraction_theta_full 0.949
_refine_diff_density_max 1.172
_refine_diff_density_min -0.312
_refine_diff_density_rms 0.118