# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2014

 
data_Complex2 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C36 H30 Cd Cl2 N6 O4' 
_chemical_formula_weight          793.96 
 
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' 
 'Cd'  'Cd'  -0.8075   1.2024 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Cl'  'Cl'   0.1484   0.1585 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            'Monoclinic' 
_symmetry_space_group_name_H-M    'C2/c' 
 
loop_ 
 _symmetry_equiv_pos_as_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                    14.6314(6) 
_cell_length_b                    11.9993(4) 
_cell_length_c                    19.7572(8) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  105.630(4) 
_cell_angle_gamma                 90.00 
_cell_volume                      3340.4(2) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     296(2) 
_cell_measurement_reflns_used     3470 
_cell_measurement_theta_min       2.88 
_cell_measurement_theta_max       28.67 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             white 
_exptl_crystal_size_max           0.31 
_exptl_crystal_size_mid           0.24 
_exptl_crystal_size_min           0.18 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.579 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1608 
_exptl_absorpt_coefficient_mu     0.864 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       296(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   ? 
_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             6499 
_diffrn_reflns_av_R_equivalents   0.0331 
_diffrn_reflns_av_sigmaI/netI     0.0456 
_diffrn_reflns_limit_h_min        -17 
_diffrn_reflns_limit_h_max        17 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        10 
_diffrn_reflns_limit_l_min        -23 
_diffrn_reflns_limit_l_max        23 
_diffrn_reflns_theta_min          2.89 
_diffrn_reflns_theta_max          25.25 
_reflns_number_total              3032 
_reflns_number_gt                 2638 
_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)+(0.0374P)²+0.6851P] 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_number_reflns          3032 
_refine_ls_number_parameters      266 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0427 
_refine_ls_R_factor_gt            0.0351 
_refine_ls_wR_factor_ref          0.0835 
_refine_ls_wR_factor_gt           0.0793 
_refine_ls_goodness_of_fit_ref    1.043 
_refine_ls_restrained_S_all       1.043 
_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 
C1 C 0.4283(2) 0.4655(2) 0.37390(16) 0.0318(6) Uani 1 1 d . . . 
C2 C 0.3993(2) 0.3625(3) 0.28203(17) 0.0405(7) Uani 1 1 d . . . 
C3 C 0.3598(2) 0.3120(3) 0.32808(17) 0.0424(8) Uani 1 1 d . . . 
C4 C 0.3476(2) 0.3596(3) 0.45077(19) 0.0403(7) Uani 1 1 d . . . 
C5 C 0.3675(2) 0.2430(2) 0.47993(17) 0.0410(7) Uani 1 1 d . . . 
H5A H 0.3415 0.1907 0.4422 0.049 Uiso 1 1 calc R . . 
H5B H 0.3333 0.2325 0.5152 0.049 Uiso 1 1 calc R . . 
C6 C 0.4706(2) 0.2128(3) 0.51251(16) 0.0394(7) Uani 1 1 d . . . 
H6A H 0.4974 0.2667 0.5491 0.047 Uiso 1 1 calc R . . 
H6B H 0.4728 0.1405 0.5349 0.047 Uiso 1 1 calc R . . 
C7 C 0.5226(2) 0.1143(2) 0.42080(16) 0.0351(7) Uani 1 1 d . . . 
C8 C 0.5913(2) 0.1024(2) 0.37843(15) 0.0315(6) Uani 1 1 d . . . 
C9 C 0.5889(2) 0.0089(3) 0.33780(19) 0.0466(8) Uani 1 1 d . . . 
C10 C 0.6527(3) -0.0027(3) 0.2968(2) 0.0552(10) Uani 1 1 d . . . 
C11 C 0.7181(2) 0.0768(3) 0.29694(19) 0.0488(9) Uani 1 1 d . . . 
C12 C 0.7245(2) 0.1737(3) 0.33870(16) 0.0390(7) Uani 1 1 d . . . 
C13 C 0.7908(2) 0.2586(3) 0.34062(19) 0.0480(9) Uani 1 1 d . . . 
C14 C 0.7926(2) 0.3516(3) 0.3803(2) 0.0509(9) Uani 1 1 d . . . 
C15 C 0.7269(2) 0.3652(3) 0.41997(18) 0.0430(8) Uani 1 1 d . . . 
C16 C 0.66145(19) 0.2833(2) 0.42072(15) 0.0324(6) Uani 1 1 d . . . 
C17 C 0.65903(18) 0.1862(2) 0.37946(14) 0.0309(6) Uani 1 1 d . . . 
C18 C 0.5953(2) 0.2954(2) 0.46479(15) 0.0336(7) Uani 1 1 d . . . 
Cd1 Cd 0.5000 0.58474(2) 0.2500 0.03742(13) Uani 1 2 d S . . 
Cl1 Cl 0.62272(9) 0.68833(10) 0.33189(6) 0.0895(4) Uani 1 1 d . . . 
H1 H 0.4450(19) 0.524(2) 0.4050(14) 0.034(8) Uiso 1 1 d . . . 
H2 H 0.400(2) 0.341(2) 0.2326(18) 0.050(9) Uiso 1 1 d . . . 
H3 H 0.326(2) 0.247(3) 0.3258(16) 0.052(10) Uiso 1 1 d . . . 
H9 H 0.547(2) -0.047(3) 0.3374(16) 0.044(9) Uiso 1 1 d . . . 
H10 H 0.650(3) -0.064(3) 0.271(2) 0.078(13) Uiso 1 1 d . . . 
H11 H 0.758(2) 0.064(3) 0.2704(18) 0.052(10) Uiso 1 1 d . . . 
H13 H 0.833(2) 0.254(2) 0.3178(16) 0.045(9) Uiso 1 1 d . . . 
H14 H 0.835(3) 0.405(3) 0.379(2) 0.072(12) Uiso 1 1 d . . . 
H15 H 0.725(2) 0.430(2) 0.4465(15) 0.037(8) Uiso 1 1 d . . . 
H4A H 0.283(2) 0.371(3) 0.4358(17) 0.049(9) Uiso 1 1 d . . . 
H4B H 0.378(2) 0.412(2) 0.4868(17) 0.043(9) Uiso 1 1 d . . . 
N1 N 0.44225(16) 0.45911(19) 0.31086(12) 0.0323(5) Uani 1 1 d . . . 
N2 N 0.37939(16) 0.37767(19) 0.38693(12) 0.0323(5) Uani 1 1 d . . . 
N3 N 0.53175(16) 0.20867(18) 0.46384(12) 0.0331(5) Uani 1 1 d . . . 
O1 O 0.46128(16) 0.04671(17) 0.42030(13) 0.0513(6) Uani 1 1 d . . . 
O2 O 0.59524(16) 0.37678(17) 0.50140(12) 0.0476(6) Uani 1 1 d . . . 
 
 
_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 
C1 N1 1.318(3) . ? 
C1 N2 1.337(4) . ? 
C2 C3 1.346(4) . ? 
C2 N1 1.368(4) . ? 
C3 N2 1.369(4) . ? 
C4 N2 1.473(4) . ? 
C4 C5 1.512(4) . ? 
C5 C6 1.517(4) . ? 
C6 N3 1.480(3) . ? 
C7 O1 1.208(3) . ? 
C7 N3 1.401(4) . ? 
C7 C8 1.478(4) . ? 
C8 C9 1.375(4) . ? 
C8 C17 1.408(4) . ? 
C9 C10 1.398(5) . ? 
C10 C11 1.351(5) . ? 
C11 C12 1.414(5) . ? 
C12 C13 1.401(4) . ? 
C12 C17 1.415(4) . ? 
C13 C14 1.360(5) . ? 
C14 C15 1.404(5) . ? 
C15 C16 1.375(4) . ? 
C16 C17 1.417(4) . ? 
C16 C18 1.473(4) . ? 
C18 O2 1.215(3) . ? 
C18 N3 1.392(3) . ? 
Cd1 N1 2.232(2) 2_655 ? 
Cd1 N1 2.232(2) . ? 
Cd1 Cl1 2.4128(10) . ? 
Cd1 Cl1 2.4128(10) 2_655 ? 
 
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 
N1 C1 N2 111.3(3) . . ? 
C3 C2 N1 109.4(3) . . ? 
C2 C3 N2 106.6(3) . . ? 
N2 C4 C5 112.9(2) . . ? 
C4 C5 C6 116.7(3) . . ? 
N3 C6 C5 116.0(2) . . ? 
O1 C7 N3 119.8(3) . . ? 
O1 C7 C8 123.2(3) . . ? 
N3 C7 C8 117.0(2) . . ? 
C9 C8 C17 119.9(3) . . ? 
C9 C8 C7 119.7(3) . . ? 
C17 C8 C7 120.4(2) . . ? 
C8 C9 C10 120.2(3) . . ? 
C11 C10 C9 120.8(3) . . ? 
C10 C11 C12 121.2(3) . . ? 
C13 C12 C11 123.4(3) . . ? 
C13 C12 C17 118.5(3) . . ? 
C11 C12 C17 118.1(3) . . ? 
C14 C13 C12 121.3(3) . . ? 
C13 C14 C15 120.4(3) . . ? 
C16 C15 C14 120.5(3) . . ? 
C15 C16 C17 119.4(3) . . ? 
C15 C16 C18 120.4(3) . . ? 
C17 C16 C18 120.2(2) . . ? 
C8 C17 C12 119.8(3) . . ? 
C8 C17 C16 120.3(3) . . ? 
C12 C17 C16 119.9(3) . . ? 
O2 C18 N3 120.1(3) . . ? 
O2 C18 C16 122.5(3) . . ? 
N3 C18 C16 117.4(2) . . ? 
N1 Cd1 N1 95.01(12) 2_655 . ? 
N1 Cd1 Cl1 112.83(7) 2_655 . ? 
N1 Cd1 Cl1 107.94(7) . . ? 
N1 Cd1 Cl1 107.94(7) 2_655 2_655 ? 
N1 Cd1 Cl1 112.83(7) . 2_655 ? 
Cl1 Cd1 Cl1 117.98(7) . 2_655 ? 
C1 N1 C2 105.8(2) . . ? 
C1 N1 Cd1 130.39(19) . . ? 
C2 N1 Cd1 123.11(19) . . ? 
C1 N2 C3 106.9(3) . . ? 
C1 N2 C4 126.1(3) . . ? 
C3 N2 C4 126.9(3) . . ? 
C18 N3 C7 124.5(2) . . ? 
C18 N3 C6 119.0(2) . . ? 
C7 N3 C6 116.5(2) . . ? 
 
_diffrn_measured_fraction_theta_max    0.998 
_diffrn_reflns_theta_full              25.25 
_diffrn_measured_fraction_theta_full   0.998 
_refine_diff_density_max    0.471 
_refine_diff_density_min   -0.444 
_refine_diff_density_rms    0.062 
