Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2002

data_12042m 
_database_code_CSD                  177798

_journal_coden_Cambridge      186

loop_
_publ_author_name
'Liangnian Ji'
'Cai-Hong Chen'
'Hong Deng'
'Jie Liu'
'Tongbu Lu'
'Hao Zhang'

_publ_contact_author_name     	'Liangnian Ji'  
_publ_contact_author_address 
;
State Key Lab. of Optoelectronic Materials & Tech.
Zhongshan University
School of Chemistry & Chemical Engi
Guangzhou
510275
CHINA
;

_publ_contact_author_phone '86 20 84110115'
_publ_contact_author_fax    '86 20 84036737'
_publ_contact_author_email  'cesjln@zsu.edu.cn'
_publ_requested_joiurnal    ' ? '
_publ_requested_coeditor_name ?
_publ_contact_letter
;
Dear Sir or Madam:
Please consider this CIF as supplmentary data for a manuscript
submitted to J. Chem. Soc.,Dalton Trans.

Liang-nian Ji
;



_publ_requested_journal       'Dalton Transactions'


_publ_section_title
;
Interaction of macrocyclic copper(II) complexes with calf thymus
DNA: effects of the side chains of the ligands on the DNA-binding 
behaviors
;


#===========================================================================
#============================================  




_audit_creation_method            SHELXL-97 
_chemical_formula_sum             'C24 H34 Cl2 Cu N6 O8' 
_chemical_formula_weight          669.01 

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' 
'Cl'  'Cl'   0.1484   0.1585 
'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' 

_symmetry_cell_setting            Triclinic
_symmetry_space_group_name_H-M    P-1 

loop_ 
_symmetry_equiv_pos_as_xyz 
'x, y, z' 
'-x, -y, -z' 

_cell_length_a                    8.274(2) 
_cell_length_b                    8.412(2) 
_cell_length_c                    11.616(2) 
_cell_angle_alpha                 85.51(3) 
_cell_angle_beta                  76.37(3) 
_cell_angle_gamma                 68.25(3) 
_cell_volume                      729.7(3) 
_cell_formula_units_Z             1 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 

_exptl_crystal_description        block
_exptl_crystal_colour             red 
_exptl_crystal_size_max           0.38 
_exptl_crystal_size_mid           0.17 
_exptl_crystal_size_min           0.12 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.522 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              347 
_exptl_absorpt_coefficient_mu     0.988 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.7052 
_exptl_absorpt_correction_T_max   0.8906 

_exptl_special_details 
; 
?
;
_diffrn_ambient_temperature       293(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   'Bruker P4' 
_diffrn_measurement_method        \w scans 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             1794 
_diffrn_reflns_av_R_equivalents   0.0261 
_diffrn_reflns_av_sigmaI/netI     0.0480 
_diffrn_reflns_limit_h_min        -7 
_diffrn_reflns_limit_h_max        8 
_diffrn_reflns_limit_k_min        -8 
_diffrn_reflns_limit_k_max        8 
_diffrn_reflns_limit_l_min        -10 
_diffrn_reflns_limit_l_max        12 
_diffrn_reflns_theta_min          14.71 
_diffrn_reflns_theta_max          21.96 
_reflns_number_total              1234 
_reflns_number_gt                 1062 
_reflns_threshold_expression      >2sigma(I) 

_computing_data_collection        'Bruker XSCANS' 
_computing_cell_refinement        'Bruker XSCANS' 
_computing_data_reduction         'Bruker SHELXTL '
_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 w=1/[\s^2^(Fo^2^)+(0.0728P)^2^+1.0144P] 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      SHELXL 
_refine_ls_extinction_coef        0.12(10) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          1234 
_refine_ls_number_parameters      188 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0673 
_refine_ls_R_factor_gt            0.0576 
_refine_ls_wR_factor_ref          0.1460 
_refine_ls_wR_factor_gt           0.1397 
_refine_ls_goodness_of_fit_ref    1.060 
_refine_ls_restrained_S_all       1.060 
_refine_ls_shift/su_max           0.006 
_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_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
C1 C -0.0370(11) -0.1734(11) 0.2311(7) 0.0650(19) Uani 1 d . . . 
C2 C 0.2442(9) -0.2938(8) 0.0792(7) 0.0576(18) Uani 1 d . . . 
H2A H 0.2758 -0.4116 0.1053 0.069 Uiso 1 calc R . . 
H2B H 0.2946 -0.2358 0.1218 0.069 Uiso 1 calc R . . 
C3 C 0.3160(9) -0.2883(9) -0.0499(8) 0.0619(19) Uani 1 d . . . 
H3A H 0.4454 -0.3360 -0.0673 0.074 Uiso 1 calc R . . 
H3B H 0.2747 -0.3556 -0.0919 0.074 Uiso 1 calc R . . 
C4 C 0.2827(9) -0.0865(11) -0.2184(7) 0.0648(19) Uani 1 d . . . 
H4A H 0.4092 -0.1390 -0.2533 0.078 Uiso 1 calc R . . 
H4B H 0.2214 -0.1463 -0.2493 0.078 Uiso 1 calc R . . 
C5 C 0.3382(18) 0.1733(16) -0.2795(18) 0.115(5) Uani 1 d . . . 
H5A H 0.2831 0.2570 -0.3345 0.138 Uiso 1 calc R . . 
H5B H 0.3054 0.2373 -0.2063 0.138 Uiso 1 calc R . . 
C6 C 0.485(4) 0.163(9) -0.312(10) 0.41(8) Uani 1 d . . . 
H6A H 0.5404 0.0480 -0.3450 0.486 Uiso 1 calc R . . 
H6B H 0.5211 0.1536 -0.2373 0.486 Uiso 1 calc R . . 
C7 C 0.5984(19) 0.245(2) -0.3838(15) 0.115(4) Uani 1 d . . . 
C8 C 0.7440(19) 0.1636(19) -0.4699(16) 0.110(4) Uani 1 d . . . 
H8A H 0.7654 0.0519 -0.4909 0.132 Uiso 1 calc R . . 
C9 C 0.8560(19) 0.238(3) -0.5249(11) 0.111(5) Uani 1 d . . . 
H9A H 0.9540 0.1761 -0.5830 0.133 Uiso 1 calc R . . 
C10 C 0.835(2) 0.387(4) -0.5015(18) 0.121(7) Uani 1 d . . . 
H10A H 0.9155 0.4347 -0.5441 0.146 Uiso 1 calc R . . 
C11 C 0.696(4) 0.4823(19) -0.415(2) 0.139(10) Uani 1 d . . . 
H11A H 0.6863 0.5910 -0.3952 0.166 Uiso 1 calc R . . 
C12 C 0.569(2) 0.4144(16) -0.3559(10) 0.099(3) Uani 1 d . . . 
H12A H 0.4692 0.4787 -0.3003 0.119 Uiso 1 calc R . . 
N1 N 0.2538(6) -0.1082(6) -0.0884(5) 0.0471(14) Uani 1 d . . . 
H1D H 0.3179 -0.0566 -0.0625 0.057 Uiso 1 calc R . . 
N2 N 0.0501(7) -0.2090(6) 0.1033(5) 0.0470(13) Uani 1 d . . . 
H2C H 0.0062 -0.2806 0.0773 0.056 Uiso 1 calc R . . 
N3 N 0.2219(10) 0.0856(10) -0.2529(6) 0.0750(19) Uani 1 d . . . 
O1 O 0.0963(13) 0.1352(12) 0.1478(8) 0.103(2) Uani 1 d . . . 
O2 O 0.241(2) 0.2866(18) 0.2205(11) 0.132(4) Uani 1 d . . . 
O3 O 0.141(5) 0.368(3) 0.043(3) 0.223(15) Uani 1 d . . . 
O4 O 0.368(2) 0.123(4) 0.0561(16) 0.175(8) Uani 1 d . . . 
Cl1 Cl 0.1877(3) 0.2512(3) 0.1288(2) 0.0685(10) Uani 1 d . . . 
Cu1 Cu 0.0000 0.0000 0.0000 0.0382(9) Uani 1 d S . . 

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 
C1 0.060(4) 0.075(4) 0.060(4) 0.011(3) -0.016(3) -0.025(4) 
C2 0.046(3) 0.039(3) 0.089(5) 0.009(3) -0.025(3) -0.013(3) 
C3 0.040(3) 0.040(3) 0.094(5) -0.001(3) -0.006(3) -0.005(3) 
C4 0.049(3) 0.067(4) 0.068(4) -0.012(3) -0.002(3) -0.014(3) 
C5 0.069(7) 0.083(6) 0.190(14) -0.003(7) 0.004(7) -0.044(5) 
C6 0.108(17) 0.35(7) 0.74(18) 0.37(11) -0.11(4) -0.12(3) 
C7 0.094(8) 0.117(10) 0.133(10) 0.024(8) 0.002(7) -0.059(8) 
C8 0.099(9) 0.103(7) 0.142(10) -0.033(7) -0.034(9) -0.042(7) 
C9 0.092(8) 0.160(16) 0.084(7) -0.008(7) -0.012(5) -0.053(9) 
C10 0.103(9) 0.17(2) 0.126(11) 0.054(14) -0.043(10) -0.090(13) 
C11 0.21(2) 0.088(8) 0.19(2) 0.029(10) -0.14(2) -0.087(12) 
C12 0.125(8) 0.087(7) 0.078(6) -0.019(5) -0.015(5) -0.031(6) 
N1 0.034(2) 0.040(3) 0.068(3) -0.002(2) -0.011(2) -0.0147(19) 
N2 0.045(3) 0.039(2) 0.064(3) 0.005(2) -0.020(2) -0.019(2) 
N3 0.065(4) 0.080(4) 0.073(4) 0.020(3) -0.004(3) -0.028(3) 
O1 0.121(6) 0.116(5) 0.114(5) -0.006(4) -0.030(4) -0.088(5) 
O2 0.171(9) 0.160(9) 0.124(7) -0.008(6) -0.066(7) -0.104(8) 
O3 0.38(4) 0.144(11) 0.27(3) 0.087(15) -0.23(3) -0.159(19) 
O4 0.135(9) 0.27(2) 0.159(10) -0.068(13) -0.010(8) -0.115(12) 
Cl1 0.0814(14) 0.0716(14) 0.0824(15) 0.0047(9) -0.0352(10) -0.0521(10) 
Cu1 0.0304(10) 0.0320(10) 0.0524(11) -0.0004(3) -0.0115(4) -0.0098(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 
C1 N3 1.400(13) 2 ? 
C1 N2 1.488(11) . ? 
C2 N2 1.462(10) . ? 
C2 C3 1.481(13) . ? 
C3 N1 1.478(10) . ? 
C4 N3 1.405(13) . ? 
C4 N1 1.479(11) . ? 
C5 C6 1.16(4) . ? 
C5 N3 1.384(17) . ? 
C6 C7 1.44(4) . ? 
C7 C8 1.36(3) . ? 
C7 C12 1.41(2) . ? 
C8 C9 1.32(3) . ? 
C9 C10 1.24(3) . ? 
C10 C11 1.37(3) . ? 
C11 C12 1.39(3) . ? 
N1 Cu1 2.001(5) . ? 
N2 Cu1 2.017(5) . ? 
N3 C1 1.400(13) 2 ? 
O1 Cl1 1.417(8) . ? 
O2 Cl1 1.337(11) . ? 
O3 Cl1 1.360(18) . ? 
O4 Cl1 1.57(2) . ? 
Cu1 N1 2.001(5) 2 ? 
Cu1 N2 2.017(5) 2 ? 

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 
N3 C1 N2 113.9(6) 2 . ? 
N2 C2 C3 108.5(6) . . ? 
N1 C3 C2 108.6(6) . . ? 
N3 C4 N1 113.3(6) . . ? 
C6 C5 N3 146(4) . . ? 
C5 C6 C7 144(3) . . ? 
C8 C7 C12 117.0(12) . . ? 
C8 C7 C6 124(5) . . ? 
C12 C7 C6 118(5) . . ? 
C9 C8 C7 122.4(14) . . ? 
C10 C9 C8 122.1(14) . . ? 
C9 C10 C11 121.7(13) . . ? 
C10 C11 C12 119.2(12) . . ? 
C11 C12 C7 117.4(14) . . ? 
C3 N1 C4 114.3(6) . . ? 
C3 N1 Cu1 106.4(4) . . ? 
C4 N1 Cu1 114.7(4) . . ? 
C2 N2 C1 114.4(6) . . ? 
C2 N2 Cu1 106.2(4) . . ? 
C1 N2 Cu1 114.3(4) . . ? 
C5 N3 C1 120.9(9) . 2 ? 
C5 N3 C4 120.1(9) . . ? 
C1 N3 C4 117.2(7) 2 . ? 
O2 Cl1 O3 121.9(8) . . ? 
O2 Cl1 O1 117.5(7) . . ? 
O3 Cl1 O1 113.7(9) . . ? 
O2 Cl1 O4 101.0(9) . . ? 
O3 Cl1 O4 99(2) . . ? 
O1 Cl1 O4 95.6(9) . . ? 
N1 Cu1 N1 180.0 2 . ? 
N1 Cu1 N2 86.0(2) 2 2 ? 
N1 Cu1 N2 94.0(2) . 2 ? 
N1 Cu1 N2 94.0(2) 2 . ? 
N1 Cu1 N2 86.0(2) . . ? 
N2 Cu1 N2 180.0 2 . ? 

loop_ 
_geom_torsion_atom_site_label_1 
_geom_torsion_atom_site_label_2 
_geom_torsion_atom_site_label_3 
_geom_torsion_atom_site_label_4 
_geom_torsion 
_geom_torsion_site_symmetry_1 
_geom_torsion_site_symmetry_2 
_geom_torsion_site_symmetry_3 
_geom_torsion_site_symmetry_4 
_geom_torsion_publ_flag 
N2 C2 C3 N1 55.3(7) . . . . ? 
N3 C5 C6 C7 142(10) . . . . ? 
C5 C6 C7 C8 -128(16) . . . . ? 
C5 C6 C7 C12 59(20) . . . . ? 
C12 C7 C8 C9 1(2) . . . . ? 
C6 C7 C8 C9 -172(5) . . . . ? 
C7 C8 C9 C10 0(3) . . . . ? 
C8 C9 C10 C11 2(2) . . . . ? 
C9 C10 C11 C12 -4(2) . . . . ? 
C10 C11 C12 C7 4(2) . . . . ? 
C8 C7 C12 C11 -3(2) . . . . ? 
C6 C7 C12 C11 171(4) . . . . ? 
C2 C3 N1 C4 -167.6(6) . . . . ? 
C2 C3 N1 Cu1 -40.0(6) . . . . ? 
N3 C4 N1 C3 179.8(6) . . . . ? 
N3 C4 N1 Cu1 56.5(8) . . . . ? 
C3 C2 N2 C1 -168.2(6) . . . . ? 
C3 C2 N2 Cu1 -41.1(6) . . . . ? 
N3 C1 N2 C2 177.3(6) 2 . . . ? 
N3 C1 N2 Cu1 54.6(8) 2 . . . ? 
C6 C5 N3 C1 -170(10) . . . 2 ? 
C6 C5 N3 C4 26(11) . . . . ? 
N1 C4 N3 C5 93.7(12) . . . . ? 
N1 C4 N3 C1 -71.0(10) . . . 2 ? 
C3 N1 Cu1 N1 -124(100) . . . 2 ? 
C4 N1 Cu1 N1 4(100) . . . 2 ? 
C3 N1 Cu1 N2 -166.4(5) . . . 2 ? 
C4 N1 Cu1 N2 -39.0(5) . . . 2 ? 
C3 N1 Cu1 N2 13.6(5) . . . . ? 
C4 N1 Cu1 N2 141.0(5) . . . . ? 
C2 N2 Cu1 N1 -164.9(4) . . . 2 ? 
C1 N2 Cu1 N1 -37.8(5) . . . 2 ? 
C2 N2 Cu1 N1 15.1(4) . . . . ? 
C1 N2 Cu1 N1 142.2(5) . . . . ? 
C2 N2 Cu1 N2 -35.7(6) . . . 2 ? 
C1 N2 Cu1 N2 91.4(6) . . . 2 ? 

_diffrn_measured_fraction_theta_max    0.690 
_diffrn_reflns_theta_full              21.96 
_diffrn_measured_fraction_theta_full   0.690 
_refine_diff_density_max    0.418 
_refine_diff_density_min   -0.458 
_refine_diff_density_rms    0.044 

#====End



