# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Debashis Ray'
_publ_contact_author_email       DRAY@CHEM.IITKGP.ERNET.IN

_publ_section_title              
;
Binding and Cleavage of DNA by a Heteronuclear
[Na2Cu4] Coordination Cluster with Trapped Water Heptamer from the
Assembly of Two Hydroxo-Bridged [CuII2] Units by Dimeric Sodium Nitrate
Template
;
loop_
_publ_author_name
'Debashis Ray'
'Farukh Arjmand'
'Guillem Aromi'
'Mala Chauhan'
'Debashree Mandal'

# Attachment 'drdm32.cif'

data_1
_database_code_depnum_ccdc_archive 'CCDC 654549'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H30 Cu4 N6 Na2 O23'
_chemical_formula_weight         1094.70

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'
Cu Cu 0.3201 1.2651 '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'
Na Na 0.0362 0.0249 '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'

_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                   28.09(3)
_cell_length_b                   9.13(2)
_cell_length_c                   18.26(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 115.98(5)
_cell_angle_gamma                90.00
_cell_volume                     4210(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    25
_cell_measurement_theta_min      1.61
_cell_measurement_theta_max      24.97

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2200
_exptl_absorpt_coefficient_mu    2.103
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.5181
_exptl_absorpt_correction_T_max  0.6434
_exptl_absorpt_process_details   ?

_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  CAD4
_diffrn_measurement_method       /W-scan
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         25
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  60
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3783
_diffrn_reflns_av_R_equivalents  0.0867
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         24.97
_reflns_number_total             3710
_reflns_number_gt                2617
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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^)+(0.1060P)^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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3710
_refine_ls_number_parameters     276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1029
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1727
_refine_ls_wR_factor_gt          0.1524
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
Na1 Na 0.05889(10) -0.0794(3) 0.05216(16) 0.0402(7) Uani 1 1 d . . .
O6 O 0.1521(2) -0.0741(8) 0.1490(3) 0.0616(17) Uani 1 1 d . . .
O7 O 0.2176(2) -0.1835(7) 0.1400(3) 0.0605(16) Uani 1 1 d . . .
N3 N 0.1700(2) -0.1541(7) 0.1115(4) 0.0425(15) Uani 1 1 d . . .
O5 O 0.1385(2) -0.2009(6) 0.0423(3) 0.0553(14) Uani 1 1 d . . .
O9 O 0.01992(19) 0.1459(5) 0.0685(3) 0.0404(11) Uani 1 1 d . . .
O10 O 0.0220(2) -0.2817(6) -0.1640(3) 0.0471(13) Uani 1 1 d . . .
O11 O 0.0000 0.0844(8) -0.2500 0.0414(16) Uani 1 2 d S . .
O8 O 0.0189(2) -0.2062(6) 0.1241(3) 0.0503(13) Uani 1 1 d . . .
O12 O 0.0208(2) 0.4812(6) -0.0614(4) 0.0577(15) Uani 1 1 d . . .
Cu1 Cu 0.13988(3) 0.22855(9) 0.05543(5) 0.0316(3) Uani 1 1 d . . .
Cu2 Cu 0.13690(3) 0.00650(9) -0.06333(4) 0.0296(2) Uani 1 1 d . . .
O3 O 0.18882(16) 0.1141(5) 0.0295(3) 0.0334(10) Uani 1 1 d . . .
O4 O 0.09012(16) 0.0996(5) -0.0257(3) 0.0319(10) Uani 1 1 d . . .
O1 O 0.08832(17) -0.0753(6) -0.1638(3) 0.0374(11) Uani 1 1 d . . .
N1 N 0.1930(2) -0.0738(6) -0.0849(3) 0.0311(12) Uani 1 1 d . . .
N2 N 0.1971(2) 0.3322(6) 0.1395(3) 0.0356(13) Uani 1 1 d . . .
O2 O 0.09319(18) 0.3550(5) 0.0745(3) 0.0414(12) Uani 1 1 d . . .
C5 C 0.2412(2) 0.1149(7) 0.0625(4) 0.0281(14) Uani 1 1 d . . .
C4 C 0.2687(3) 0.0280(7) 0.0301(4) 0.0284(14) Uani 1 1 d . . .
C7 C 0.3262(3) 0.1967(7) 0.1672(4) 0.0329(15) Uani 1 1 d . . .
H7 H 0.3453 0.2545 0.2126 0.039 Uiso 1 1 calc R . .
C9 C 0.2429(3) -0.0622(7) -0.0424(4) 0.0306(14) Uani 1 1 d . . .
H8 H 0.2646 -0.1157 -0.0591 0.037 Uiso 1 1 calc R . .
C6 C 0.2709(2) 0.2041(7) 0.1321(3) 0.0288(14) Uani 1 1 d . . .
C8 C 0.2467(3) 0.3090(7) 0.1659(4) 0.0333(15) Uani 1 1 d . . .
H9 H 0.2694 0.3636 0.2106 0.040 Uiso 1 1 calc R . .
C3 C 0.3247(3) 0.0281(8) 0.0689(4) 0.0343(15) Uani 1 1 d . . .
H3 H 0.3425 -0.0287 0.0465 0.041 Uiso 1 1 calc R . .
C13 C 0.1209(4) 0.4425(13) 0.1428(7) 0.090(4) Uani 1 1 d . . .
H12A H 0.1131 0.4076 0.1865 0.108 Uiso 1 1 calc R . .
H12B H 0.1071 0.5414 0.1298 0.108 Uiso 1 1 calc R . .
C2 C 0.3541(2) 0.1077(7) 0.1379(4) 0.0323(15) Uani 1 1 d . . .
C10 C 0.1705(3) -0.1648(9) -0.1593(4) 0.0419(17) Uani 1 1 d . . .
H13A H 0.1684 -0.2664 -0.1455 0.050 Uiso 1 1 calc R . .
H13B H 0.1926 -0.1591 -0.1878 0.050 Uiso 1 1 calc R . .
C11 C 0.1157(3) -0.1052(8) -0.2123(4) 0.0395(17) Uani 1 1 d . . .
H14A H 0.1187 -0.0160 -0.2389 0.047 Uiso 1 1 calc R . .
H14B H 0.0959 -0.1762 -0.2541 0.047 Uiso 1 1 calc R . .
C12 C 0.1767(3) 0.4495(10) 0.1726(5) 0.060(2) Uani 1 1 d . . .
H11A H 0.1930 0.4422 0.2316 0.072 Uiso 1 1 calc R . .
H11B H 0.1864 0.5435 0.1583 0.072 Uiso 1 1 calc R . .
C1 C 0.4138(3) 0.1039(9) 0.1803(5) 0.0483(19) Uani 1 1 d . . .
H1A H 0.4262 0.1669 0.2271 0.072 Uiso 1 1 calc R . .
H1B H 0.4276 0.1369 0.1435 0.072 Uiso 1 1 calc R . .
H1C H 0.4255 0.0056 0.1973 0.072 Uiso 1 1 calc R . .

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
Na1 0.0404(15) 0.0437(17) 0.0374(15) 0.0073(13) 0.0178(12) 0.0070(13)
O6 0.056(3) 0.093(5) 0.041(3) -0.004(3) 0.027(3) 0.027(3)
O7 0.046(3) 0.074(4) 0.059(4) 0.002(3) 0.021(3) 0.023(3)
N3 0.051(4) 0.040(4) 0.040(3) 0.017(3) 0.024(3) 0.016(3)
O5 0.059(4) 0.042(3) 0.052(3) -0.004(3) 0.012(3) -0.001(3)
O9 0.050(3) 0.040(3) 0.033(2) -0.002(2) 0.020(2) 0.002(2)
O10 0.064(3) 0.043(3) 0.043(3) 0.002(2) 0.032(3) 0.003(3)
O11 0.046(4) 0.042(4) 0.033(3) 0.000 0.014(3) 0.000
O8 0.066(4) 0.050(3) 0.040(3) 0.008(2) 0.028(3) 0.000(3)
O12 0.074(4) 0.050(4) 0.068(4) 0.009(3) 0.049(3) 0.009(3)
Cu1 0.0378(5) 0.0294(5) 0.0296(4) -0.0048(3) 0.0167(4) 0.0015(4)
Cu2 0.0319(4) 0.0320(5) 0.0236(4) -0.0054(3) 0.0110(3) 0.0012(3)
O3 0.029(2) 0.039(3) 0.030(2) -0.012(2) 0.0111(19) -0.003(2)
O4 0.031(2) 0.031(3) 0.031(2) -0.0058(19) 0.0121(19) 0.001(2)
O1 0.038(3) 0.046(3) 0.025(2) -0.010(2) 0.011(2) 0.000(2)
N1 0.040(3) 0.029(3) 0.026(3) -0.006(2) 0.016(2) -0.003(2)
N2 0.045(4) 0.029(3) 0.035(3) -0.012(2) 0.019(3) -0.001(3)
O2 0.046(3) 0.036(3) 0.050(3) -0.009(2) 0.028(2) 0.004(2)
C5 0.034(4) 0.025(3) 0.025(3) 0.003(3) 0.013(3) 0.000(3)
C4 0.039(4) 0.022(3) 0.028(3) 0.001(3) 0.018(3) -0.001(3)
C7 0.039(4) 0.029(4) 0.023(3) -0.001(3) 0.007(3) -0.008(3)
C9 0.034(4) 0.030(4) 0.031(3) -0.006(3) 0.018(3) 0.002(3)
C6 0.038(4) 0.027(3) 0.023(3) -0.001(3) 0.014(3) 0.001(3)
C8 0.043(4) 0.029(4) 0.023(3) -0.005(3) 0.011(3) -0.004(3)
C3 0.038(4) 0.033(4) 0.036(4) 0.003(3) 0.020(3) -0.001(3)
C13 0.058(6) 0.092(8) 0.109(9) -0.063(7) 0.027(6) 0.000(6)
C2 0.031(3) 0.037(4) 0.029(3) 0.004(3) 0.013(3) -0.002(3)
C10 0.052(4) 0.042(4) 0.032(4) -0.012(3) 0.019(3) 0.004(4)
C11 0.049(4) 0.044(4) 0.027(3) -0.012(3) 0.018(3) -0.003(3)
C12 0.064(6) 0.053(5) 0.065(5) -0.028(4) 0.028(5) 0.009(4)
C1 0.033(4) 0.054(5) 0.056(5) -0.010(4) 0.018(4) -0.003(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
Na1 O8 2.370(6) . ?
Na1 O9 2.409(7) . ?
Na1 O9 2.419(6) 5 ?
Na1 O6 2.434(7) . ?
Na1 O4 2.560(6) . ?
Na1 O5 2.573(7) . ?
Na1 N3 2.902(7) . ?
Na1 Na1 3.340(6) 5 ?
Na1 Cu1 3.600(6) . ?
O6 N3 1.248(8) . ?
O7 N3 1.231(8) . ?
N3 O5 1.258(8) . ?
O9 Na1 2.419(6) 5 ?
Cu1 O2 1.891(5) . ?
Cu1 N2 1.917(6) . ?
Cu1 O4 1.929(5) . ?
Cu1 O3 1.943(5) . ?
Cu1 Cu2 2.943(4) . ?
Cu2 O1 1.895(5) . ?
Cu2 O4 1.926(4) . ?
Cu2 N1 1.928(6) . ?
Cu2 O3 1.950(5) . ?
O3 C5 1.324(7) . ?
O1 C11 1.431(8) . ?
N1 C9 1.276(8) . ?
N1 C10 1.478(8) . ?
N2 C8 1.276(8) . ?
N2 C12 1.465(9) . ?
O2 C13 1.396(10) . ?
C5 C4 1.405(9) . ?
C5 C6 1.430(9) . ?
C4 C3 1.414(9) . ?
C4 C9 1.455(9) . ?
C7 C2 1.389(9) . ?
C7 C6 1.398(9) . ?
C6 C8 1.459(9) . ?
C3 C2 1.374(9) . ?
C13 C12 1.418(12) . ?
C2 C1 1.507(9) . ?
C10 C11 1.515(10) . ?

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
O8 Na1 O9 89.8(2) . . ?
O8 Na1 O9 85.2(2) . 5 ?
O9 Na1 O9 92.48(19) . 5 ?
O8 Na1 O6 103.1(2) . . ?
O9 Na1 O6 107.2(2) . . ?
O9 Na1 O6 158.5(2) 5 . ?
O8 Na1 O4 168.6(2) . . ?
O9 Na1 O4 79.0(2) . . ?
O9 Na1 O4 93.1(2) 5 . ?
O6 Na1 O4 82.5(2) . . ?
O8 Na1 O5 117.8(2) . . ?
O9 Na1 O5 146.4(2) . . ?
O9 Na1 O5 107.7(2) 5 . ?
O6 Na1 O5 50.8(2) . . ?
O4 Na1 O5 73.5(2) . . ?
O8 Na1 N3 111.8(2) . . ?
O9 Na1 N3 128.8(2) . . ?
O9 Na1 N3 133.4(2) 5 . ?
O6 Na1 N3 25.15(18) . . ?
O4 Na1 N3 77.49(18) . . ?
O5 Na1 N3 25.68(17) . . ?
O8 Na1 Na1 86.38(19) . 5 ?
O9 Na1 Na1 46.36(14) . 5 ?
O9 Na1 Na1 46.12(15) 5 5 ?
O6 Na1 Na1 152.5(2) . 5 ?
O4 Na1 Na1 84.31(17) . 5 ?
O5 Na1 Na1 145.24(19) . 5 ?
N3 Na1 Na1 161.78(18) . 5 ?
O8 Na1 Cu1 145.23(17) . . ?
O9 Na1 Cu1 69.47(19) . . ?
O9 Na1 Cu1 122.04(16) 5 . ?
O6 Na1 Cu1 60.13(19) . . ?
O4 Na1 Cu1 31.04(11) . . ?
O5 Na1 Cu1 77.02(19) . . ?
N3 Na1 Cu1 66.99(17) . . ?
Na1 Na1 Cu1 97.54(16) 5 . ?
N3 O6 Na1 98.9(5) . . ?
O7 N3 O6 121.3(7) . . ?
O7 N3 O5 120.4(6) . . ?
O6 N3 O5 118.3(6) . . ?
O7 N3 Na1 177.2(5) . . ?
O6 N3 Na1 56.0(4) . . ?
O5 N3 Na1 62.4(4) . . ?
N3 O5 Na1 91.9(4) . . ?
Na1 O9 Na1 87.52(19) . 5 ?
O2 Cu1 N2 87.5(2) . . ?
O2 Cu1 O4 100.8(2) . . ?
N2 Cu1 O4 171.0(2) . . ?
O2 Cu1 O3 174.4(2) . . ?
N2 Cu1 O3 91.5(2) . . ?
O4 Cu1 O3 80.6(2) . . ?
O2 Cu1 Cu2 139.33(16) . . ?
N2 Cu1 Cu2 132.31(18) . . ?
O4 Cu1 Cu2 40.19(14) . . ?
O3 Cu1 Cu2 40.97(13) . . ?
O2 Cu1 Na1 89.8(2) . . ?
N2 Cu1 Na1 134.50(19) . . ?
O4 Cu1 Na1 43.19(16) . . ?
O3 Cu1 Na1 94.89(19) . . ?
Cu2 Cu1 Na1 68.66(11) . . ?
O1 Cu2 O4 101.8(2) . . ?
O1 Cu2 N1 87.6(2) . . ?
O4 Cu2 N1 170.6(2) . . ?
O1 Cu2 O3 171.0(2) . . ?
O4 Cu2 O3 80.5(2) . . ?
N1 Cu2 O3 90.2(2) . . ?
O1 Cu2 Cu1 139.54(15) . . ?
O4 Cu2 Cu1 40.27(13) . . ?
N1 Cu2 Cu1 130.59(16) . . ?
O3 Cu2 Cu1 40.78(14) . . ?
C5 O3 Cu1 130.6(4) . . ?
C5 O3 Cu2 131.1(4) . . ?
Cu1 O3 Cu2 98.2(2) . . ?
Cu2 O4 Cu1 99.5(2) . . ?
Cu2 O4 Na1 111.7(2) . . ?
Cu1 O4 Na1 105.8(2) . . ?
C11 O1 Cu2 108.7(4) . . ?
C9 N1 C10 121.2(6) . . ?
C9 N1 Cu2 128.5(4) . . ?
C10 N1 Cu2 110.2(4) . . ?
C8 N2 C12 121.6(6) . . ?
C8 N2 Cu1 127.9(5) . . ?
C12 N2 Cu1 110.4(5) . . ?
C13 O2 Cu1 110.7(5) . . ?
O3 C5 C4 120.8(6) . . ?
O3 C5 C6 120.5(5) . . ?
C4 C5 C6 118.7(6) . . ?
C5 C4 C3 118.9(6) . . ?
C5 C4 C9 123.8(6) . . ?
C3 C4 C9 117.2(6) . . ?
C2 C7 C6 123.6(6) . . ?
N1 C9 C4 125.3(6) . . ?
C7 C6 C5 118.6(6) . . ?
C7 C6 C8 117.9(6) . . ?
C5 C6 C8 123.4(6) . . ?
N2 C8 C6 125.6(6) . . ?
C2 C3 C4 123.5(6) . . ?
O2 C13 C12 117.3(8) . . ?
C3 C2 C7 116.6(6) . . ?
C3 C2 C1 123.2(6) . . ?
C7 C2 C1 120.3(6) . . ?
N1 C10 C11 106.8(6) . . ?
O1 C11 C10 110.2(5) . . ?
C13 C12 N2 112.0(7) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.97
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.174