Supplementary Material (ESI) for Dalton Transactions
This journal is © The Royal Society of Chemistry 2005

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Prof Ren-Gen Xiong'
_publ_contact_author_address     
;
Coordination Chemistry Institute
Nanjing University
Nanjing
210093
CHINA
;

_publ_contact_author_email       XIONGRG@NJU.EDU.CN

_publ_section_title              
;
Strong Enhancement of Second-Harmonic Generation (SHG)
Response Through Multi-chiral Centers and Metal-Coordination
;
loop_
_publ_author_name
'Ren-Gen Xiong'
'Yu-Zhi Tang'
'Xi-Sen Wang'
'Qiong Ye'

data_1
_database_code_depnum_ccdc_archive 'CCDC 218957'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H34 Cd N12 O2'
_chemical_formula_weight         923.27

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   Aba2

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

_cell_length_a                   12.144(2)
_cell_length_b                   40.776(7)
_cell_length_c                   8.3530(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4136.2(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1880
_exptl_absorpt_coefficient_mu    0.585
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.782171
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_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  
;
Siemens SMART CCD area detector diffractometer
;
_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            10836
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0744
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3540
_reflns_number_gt                2619
_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 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^)+(0.0735P)^2^+0.0000P] 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    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   0.04(6)
_refine_ls_number_reflns         3540
_refine_ls_number_parameters     286
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0693
_refine_ls_wR_factor_ref         0.1524
_refine_ls_wR_factor_gt          0.1418
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_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
Cd1 Cd 0.5000 1.0000 0.47167(16) 0.0462(2) Uani 1 2 d S . .
O2 O 0.5000 1.0000 0.179(2) 0.104(7) Uani 1 2 d S . .
O1 O 0.5000 1.0000 0.7416(18) 0.087(6) Uani 1 2 d S . .
C16 C 0.7172(5) 0.89196(17) 0.4674(14) 0.0443(18) Uani 1 1 d . . .
N1 N 0.5949(5) 0.95016(15) 0.4789(14) 0.0525(17) Uani 1 1 d . . .
C11 C 0.6123(6) 0.8943(2) 0.3999(11) 0.051(2) Uani 1 1 d . . .
H11A H 0.5806 0.8762 0.3498 0.061 Uiso 1 1 calc R . .
C8 C 0.7832(5) 0.86069(17) 0.4551(14) 0.045(2) Uani 1 1 d . . .
H8A H 0.8036 0.8539 0.5636 0.054 Uiso 1 1 calc R . .
C6 C 0.7961(7) 0.81432(19) 0.2983(12) 0.048(2) Uani 1 1 d . . .
N12 N 0.7222(5) 0.83364(16) 0.3794(9) 0.0461(18) Uani 1 1 d . . .
H12A H 0.6523 0.8305 0.3850 0.055 Uiso 1 1 calc R . .
C13 C 0.7569(7) 0.91958(19) 0.5428(11) 0.045(2) Uani 1 1 d . . .
H13A H 0.8267 0.9193 0.5885 0.054 Uiso 1 1 calc R . .
C21 C 0.7753(6) 0.7835(2) 0.2266(13) 0.051(2) Uani 1 1 d . . .
H21A H 0.7069 0.7736 0.2393 0.061 Uiso 1 1 calc R . .
C20 C 0.8896(6) 0.86332(19) 0.3545(9) 0.0343(19) Uani 1 1 d . . .
H20A H 0.8787 0.8800 0.2717 0.041 Uiso 1 1 calc R . .
C25 C 0.8528(9) 0.7686(2) 0.1413(13) 0.063(3) Uani 1 1 d . . .
H25A H 0.8402 0.7476 0.1025 0.075 Uiso 1 1 calc R . .
C24 C 0.5563(6) 0.9237(2) 0.4083(11) 0.056(3) Uani 1 1 d . . .
H24A H 0.4870 0.9249 0.3611 0.067 Uiso 1 1 calc R . .
C33 C 0.8949(7) 0.82969(19) 0.2739(10) 0.043(2) Uani 1 1 d . . .
C28 C 0.9556(9) 0.7844(2) 0.1082(12) 0.058(3) Uani 1 1 d . . .
C2 C 1.0367(10) 0.7696(3) 0.0110(13) 0.076(4) Uani 1 1 d . . .
H2B H 1.0237 0.7489 -0.0321 0.091 Uiso 1 1 calc R . .
C9 C 1.1327(8) 0.7850(2) -0.0204(18) 0.077(3) Uani 1 1 d . . .
H9A H 1.1846 0.7751 -0.0864 0.093 Uiso 1 1 calc R . .
C27 C 1.1542(8) 0.8155(3) 0.0455(13) 0.069(3) Uani 1 1 d . . .
H27A H 1.2204 0.8259 0.0222 0.083 Uiso 1 1 calc R . .
C32 C 1.0801(7) 0.8306(2) 0.1439(11) 0.051(2) Uani 1 1 d . . .
H32A H 1.0969 0.8508 0.1895 0.061 Uiso 1 1 calc R . .
C30 C 0.6942(7) 0.9475(2) 0.5509(12) 0.053(2) Uani 1 1 d . . .
H30A H 0.7211 0.9654 0.6081 0.064 Uiso 1 1 calc R . .
C31 C 0.9767(6) 0.8153(2) 0.1768(11) 0.044(2) Uani 1 1 d . . .
C18 C 0.9891(6) 0.87260(19) 0.4530(17) 0.040(2) Uani 1 1 d . . .
C23 C 1.0288(6) 0.8526(2) 0.5722(13) 0.049(2) Uani 1 1 d . . .
H23A H 0.9950 0.8324 0.5886 0.059 Uiso 1 1 calc R . .
C22 C 1.0465(6) 0.9016(2) 0.4264(8) 0.037(2) Uani 1 1 d . . .
H22A H 1.0222 0.9157 0.3463 0.045 Uiso 1 1 calc R . .
C12 C 1.1149(8) 0.8610(3) 0.6668(11) 0.059(3) Uani 1 1 d . . .
H12B H 1.1352 0.8477 0.7523 0.071 Uiso 1 1 calc R . .
C14 C 1.1385(6) 0.9102(2) 0.5149(9) 0.040(2) Uani 1 1 d . . .
C10 C 1.1721(7) 0.8895(3) 0.6353(12) 0.059(3) Uani 1 1 d . . .
H10A H 1.2338 0.8947 0.6960 0.071 Uiso 1 1 calc R . .
C17 C 1.2026(5) 0.93987(18) 0.4772(16) 0.0474(19) Uani 1 1 d . . .
N5 N 1.3112(5) 0.94265(18) 0.5046(9) 0.050(2) Uani 1 1 d . . .
N4 N 1.1607(5) 0.96679(18) 0.4097(10) 0.062(2) Uani 1 1 d . . .
N2 N 1.3347(5) 0.97251(16) 0.4503(14) 0.059(2) Uani 1 1 d . . .
N3 N 1.2482(6) 0.98707(18) 0.3877(12) 0.069(3) 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
Cd1 0.0284(3) 0.0532(4) 0.0569(5) 0.000 0.000 0.0023(4)
O2 0.087(14) 0.156(18) 0.069(10) 0.000 0.000 -0.045(8)
O1 0.078(12) 0.127(14) 0.057(9) 0.000 0.000 -0.055(7)
C16 0.030(3) 0.056(4) 0.047(5) 0.024(6) 0.014(5) 0.004(3)
N1 0.033(3) 0.059(4) 0.066(5) -0.007(6) -0.002(5) 0.003(3)
C11 0.037(4) 0.057(5) 0.058(6) -0.017(4) 0.005(4) -0.007(4)
C8 0.032(4) 0.054(4) 0.049(6) 0.010(6) -0.003(5) -0.003(3)
C6 0.049(5) 0.033(4) 0.062(6) 0.003(4) -0.009(5) -0.003(4)
N12 0.024(3) 0.046(4) 0.068(5) 0.006(4) -0.002(3) -0.008(3)
C13 0.030(4) 0.041(5) 0.063(6) 0.010(4) -0.011(4) -0.003(4)
C21 0.041(6) 0.041(4) 0.071(6) 0.016(5) -0.010(5) -0.012(4)
C20 0.037(4) 0.039(5) 0.027(5) 0.005(4) 0.005(3) 0.003(3)
C25 0.083(7) 0.033(5) 0.073(8) 0.002(5) -0.016(6) 0.007(5)
C24 0.015(4) 0.084(7) 0.068(7) -0.002(5) 0.004(4) 0.011(4)
C33 0.051(5) 0.039(5) 0.040(6) 0.012(4) -0.009(4) 0.001(4)
C28 0.067(6) 0.051(6) 0.055(7) -0.007(5) -0.011(5) 0.010(5)
C2 0.094(8) 0.056(5) 0.078(11) -0.016(5) -0.034(6) 0.019(5)
C9 0.071(6) 0.079(6) 0.083(8) -0.027(9) -0.040(9) 0.031(5)
C27 0.050(6) 0.088(8) 0.069(7) -0.018(6) -0.007(5) 0.022(5)
C32 0.044(5) 0.056(5) 0.053(6) -0.005(5) -0.009(4) 0.008(4)
C30 0.046(5) 0.061(6) 0.053(6) -0.012(5) -0.019(4) -0.020(5)
C31 0.029(4) 0.050(5) 0.054(5) 0.003(4) -0.012(4) 0.019(3)
C18 0.024(3) 0.053(4) 0.044(7) -0.001(5) -0.016(5) 0.008(3)
C23 0.021(4) 0.063(6) 0.064(6) -0.001(5) -0.001(4) 0.006(3)
C22 0.029(3) 0.062(5) 0.022(5) -0.011(3) -0.004(3) 0.014(4)
C12 0.052(6) 0.093(8) 0.032(6) 0.001(5) 0.012(5) 0.016(5)
C14 0.028(4) 0.055(5) 0.036(7) -0.012(4) 0.001(3) 0.011(3)
C10 0.026(4) 0.091(7) 0.059(7) -0.017(6) -0.012(4) 0.013(5)
C17 0.030(3) 0.058(5) 0.053(5) -0.019(7) -0.002(6) 0.003(3)
N5 0.033(4) 0.067(5) 0.051(7) -0.014(4) -0.004(3) 0.005(3)
N4 0.029(3) 0.060(5) 0.097(7) -0.002(4) -0.014(4) -0.007(3)
N2 0.028(3) 0.058(4) 0.090(7) -0.002(6) 0.008(5) -0.003(3)
N3 0.049(4) 0.048(4) 0.110(7) -0.008(4) -0.029(5) -0.010(4)

_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 N2 2.306(6) 1_455 ?
Cd1 N2 2.306(6) 2_775 ?
Cd1 O1 2.255(15) . ?
Cd1 N1 2.337(6) . ?
Cd1 N1 2.337(6) 2_675 ?
Cd1 O2 2.448(18) . ?
C16 C13 1.378(12) . ?
C16 C11 1.396(11) . ?
C16 C8 1.509(9) . ?
N1 C24 1.316(11) . ?
N1 C30 1.352(11) . ?
C11 C24 1.382(11) . ?
C8 N12 1.471(10) . ?
C8 C20 1.545(11) . ?
C6 C33 1.369(11) . ?
C6 N12 1.373(11) . ?
C6 C21 1.414(12) . ?
C13 C30 1.373(12) . ?
C21 C25 1.327(14) . ?
C20 C18 1.510(11) . ?
C20 C33 1.529(11) . ?
C25 C28 1.431(14) . ?
C33 C31 1.411(11) . ?
C28 C31 1.407(12) . ?
C28 C2 1.413(15) . ?
C2 C9 1.350(15) . ?
C9 C27 1.386(14) . ?
C27 C32 1.366(13) . ?
C32 C31 1.429(12) . ?
C18 C23 1.374(15) . ?
C18 C22 1.388(11) . ?
C23 C12 1.355(13) . ?
C22 C14 1.385(10) . ?
C12 C10 1.379(13) . ?
C14 C10 1.375(12) . ?
C14 C17 1.473(11) . ?
C17 N5 1.344(9) . ?
C17 N4 1.335(11) . ?
N5 N2 1.330(9) . ?
N4 N3 1.359(10) . ?
N2 N3 1.315(10) . ?
N2 Cd1 2.306(6) 1_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
N2 Cd1 N2 171.1(6) 1_455 2_775 ?
N2 Cd1 O1 94.4(3) 1_455 . ?
N2 Cd1 O1 94.4(3) 2_775 . ?
N2 Cd1 N1 90.5(2) 1_455 . ?
N2 Cd1 N1 89.7(2) 2_775 . ?
O1 Cd1 N1 88.5(3) . . ?
N2 Cd1 N1 89.7(2) 1_455 2_675 ?
N2 Cd1 N1 90.5(2) 2_775 2_675 ?
O1 Cd1 N1 88.5(3) . 2_675 ?
N1 Cd1 N1 177.0(6) . 2_675 ?
N2 Cd1 O2 85.6(3) 1_455 . ?
N2 Cd1 O2 85.6(3) 2_775 . ?
O1 Cd1 O2 180.00(2) . . ?
N1 Cd1 O2 91.5(3) . . ?
N1 Cd1 O2 91.5(3) 2_675 . ?
C13 C16 C11 116.7(7) . . ?
C13 C16 C8 122.4(7) . . ?
C11 C16 C8 120.9(8) . . ?
C24 N1 C30 116.9(7) . . ?
C24 N1 Cd1 121.7(6) . . ?
C30 N1 Cd1 121.3(6) . . ?
C24 C11 C16 119.2(8) . . ?
C16 C8 N12 113.3(6) . . ?
C16 C8 C20 115.0(6) . . ?
N12 C8 C20 103.9(7) . . ?
C33 C6 N12 112.6(7) . . ?
C33 C6 C21 120.0(9) . . ?
N12 C6 C21 127.0(8) . . ?
C6 N12 C8 108.2(6) . . ?
C16 C13 C30 120.5(7) . . ?
C25 C21 C6 120.4(8) . . ?
C18 C20 C33 115.6(6) . . ?
C18 C20 C8 113.0(8) . . ?
C33 C20 C8 102.3(6) . . ?
C21 C25 C28 121.1(8) . . ?
N1 C24 C11 124.0(8) . . ?
C6 C33 C31 120.9(8) . . ?
C6 C33 C20 107.9(7) . . ?
C31 C33 C20 131.0(7) . . ?
C31 C28 C25 118.9(9) . . ?
C31 C28 C2 119.3(10) . . ?
C25 C28 C2 121.8(9) . . ?
C9 C2 C28 121.0(10) . . ?
C2 C9 C27 120.2(11) . . ?
C32 C27 C9 121.3(11) . . ?
C27 C32 C31 119.8(9) . . ?
N1 C30 C13 122.6(8) . . ?
C28 C31 C32 118.3(8) . . ?
C28 C31 C33 118.5(8) . . ?
C32 C31 C33 123.2(8) . . ?
C23 C18 C22 116.4(8) . . ?
C23 C18 C20 121.7(7) . . ?
C22 C18 C20 121.8(9) . . ?
C12 C23 C18 122.9(9) . . ?
C14 C22 C18 122.4(8) . . ?
C23 C12 C10 119.4(10) . . ?
C22 C14 C10 118.3(8) . . ?
C22 C14 C17 121.4(8) . . ?
C10 C14 C17 120.3(8) . . ?
C12 C10 C14 120.5(8) . . ?
N5 C17 N4 112.1(7) . . ?
N5 C17 C14 123.5(8) . . ?
N4 C17 C14 124.4(6) . . ?
C17 N5 N2 103.3(7) . . ?
C17 N4 N3 105.0(6) . . ?
N3 N2 N5 112.2(6) . . ?
N3 N2 Cd1 120.4(5) . 1_655 ?
N5 N2 Cd1 127.2(6) . 1_655 ?
N2 N3 N4 107.2(7) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.862
_refine_diff_density_min         -0.469
_refine_diff_density_rms         0.088
#=============================================END