# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2001

data_global #  *** Added by check_cif

_database_code_CSD	440/260


_journal_coden_Cambridge      440

_publ_requested_journal       'New Journal of Chemistry'

loop_
_publ_author_name
'Chaudhuri, N. R.'
'Hibbs, W.'
'Maji, T. K.'
'Mostafa, G.'
'Mukherjee, Partha Sarathi'

_publ_contact_author_name     	'Dr N R Chaudhuri'  
_publ_contact_author_address 
;
Dr N R Chaudhuri
Department of Inorganic Chemistry
Indian Association for the Cultivation of Science
Jadavpur
700 032
INDIA
;
_audit_creation_method            SHELXL

_chemical_name_systematic
;
?
;

_chemical_name_common             ?
_chemical_formula_moiety          '2(C18 H44 Cl.5 Cu2 N5.5 O8),2(Cl O4)'

_chemical_formula_structural      ?

_chemical_formula_analytical      ?

_chemical_formula_sum             'C36 H88 Cl3 Cu4 N11 O24'

_chemical_formula_weight          1419.72

_chemical_melting_point           ?

_chemical_compound_source         ?

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'
'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'
'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'


_symmetry_cell_setting            Monoclinic

_symmetry_space_group_name_H-M    P2/a



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

_cell_length_a                    11.798(7)

_cell_length_b                    9.585(7)

_cell_length_c                    14.167(3)

_cell_angle_alpha                 90.00

_cell_angle_beta                  110.95(2)

_cell_angle_gamma                 90.00

_cell_volume                      1496.2(14)

_cell_formula_units_Z             1

_cell_measurement_temperature     293(2)

_cell_measurement_reflns_used     25

_cell_measurement_theta_min       12

_cell_measurement_theta_max       18

_exptl_crystal_description        cubic

_exptl_crystal_colour             blue

_exptl_crystal_size_max           0.20

_exptl_crystal_size_mid           0.20

_exptl_crystal_size_min           0.20

_exptl_crystal_density_meas       'not measured'

_exptl_crystal_density_diffrn     1.576

_exptl_crystal_density_method     ?

_exptl_crystal_F_000              740

_exptl_absorpt_coefficient_mu     1.619

_exptl_absorpt_correction_type   'integration'

_exptl_absorpt_correction_T_min   0.872

_exptl_absorpt_correction_T_max   1.000

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       293(2)

_diffrn_radiation_wavelength      0.71069

_diffrn_radiation_type            MoK\a

_diffrn_radiation_source          'fine-focus sealed tube'

_diffrn_radiation_monochromator   graphite

_diffrn_measurement_device        AFC7S

_diffrn_measurement_method        'scintillation counter'

_diffrn_standards_number          ?

_diffrn_standards_interval_count  ?

_diffrn_standards_interval_time   ?

_diffrn_standards_decay_%         ?

_diffrn_reflns_number             5766

_diffrn_reflns_av_R_equivalents   0.1384

_diffrn_reflns_av_sigmaI/netI     0.0410


_diffrn_reflns_limit_h_min        0


_diffrn_reflns_limit_h_max        17

_diffrn_reflns_limit_k_min        0

_diffrn_reflns_limit_k_max        14

_diffrn_reflns_limit_l_min        -21

_diffrn_reflns_limit_l_max        20

_diffrn_reflns_theta_min          2.12

_diffrn_reflns_theta_max          32.51

_reflns_number_total              5412

_reflns_number_observed           2712


_reflns_observed_criterion        2sigma(I)


_computing_data_collection        ?

_computing_cell_refinement        ?

_computing_data_reduction         ?

_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)'

_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)'

_computing_molecular_graphics     'ORTEX (P.McArdle, 1995)'

_computing_publication_material   'SHELXL-97/2 (Sheldrick,1997)'

_refine_special_details

;
Refinement on F^2^ for ALL reflections except for 2 with very negative F^2^
or flagged by the user for potential systematic errors.  Weighted R-factors
wR and all goodnesses 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 observed
criterion
of F^2^  2sigma(F^2^) is used only for calculating _R_factor_obs 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            fullcycle

_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+7.0000P] 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      SHELXL

_refine_ls_extinction_coef        0.0297(23)

_refine_ls_extinction_expression

'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^'


_refine_ls_number_reflns          5410

_refine_ls_number_parameters      221

_refine_ls_number_restraints      3

_refine_ls_R_factor_all           0.1517

_refine_ls_R_factor_obs           0.0988

_refine_ls_wR_factor_all          0.2598

_refine_ls_wR_factor_obs          0.2261

_refine_ls_goodness_of_fit_all    1.053

_refine_ls_goodness_of_fit_obs    1.313

_refine_ls_restrained_S_all       1.054

_refine_ls_restrained_S_obs       1.312

_refine_ls_shift/esd_max          0.095

_refine_ls_shift/esd_mean         0.004


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_thermal_displace_type

_atom_site_occupancy

_atom_site_calc_flag

_atom_site_refinement_flags

_atom_site_disorder_group

Cu Cu 0.55854(7) 0.94200(9) 0.84411(5) 0.0648(3) Uani 1 d . .

N1 N 0.6657(4) 0.8054(6) 0.8110(3) 0.0591(12) Uani 1 d . .

H1 H 0.7437(4) 0.8320(6) 0.8455(3) 0.071 Uiso 1 calc R .

N2 N 0.5234(5) 1.0239(6) 0.7063(3) 0.0594(12) Uani 1 d . .

H2 H 0.4533(5) 0.9840(6) 0.6648(3) 0.071 Uiso 1 calc R .

C1 C 0.6445(7) 0.8205(8) 0.7021(5) 0.072(2) Uani 1 d . .

H1A H 0.5747(7) 0.7652(8) 0.6627(5) 0.086 Uiso 1 calc R .

H1B H 0.7146(7) 0.7874(8) 0.6883(5) 0.086 Uiso 1 calc R .

C2 C 0.6223(7) 0.9710(8) 0.6735(5) 0.073(2) Uani 1 d . .

H2A H 0.6958(7) 1.0244(8) 0.7058(5) 0.087 Uiso 1 calc R .

H2B H 0.5990(7) 0.9812(8) 0.6009(5) 0.087 Uiso 1 calc R .

C3 C 0.6542(7) 0.6589(8) 0.8389(6) 0.080(2) Uani 1 d . .

H3A H 0.5702(7) 0.6312(8) 0.8055(6) 0.096 Uiso 1 calc R .

H3B H 0.6709(7) 0.6560(8) 0.9111(6) 0.096 Uiso 1 calc R .

C4 C 0.7335(8) 0.5492(9) 0.8150(7) 0.094(3) Uani 1 d . .

H4A H 0.7083(8) 0.4577(9) 0.8294(7) 0.113 Uiso 1 calc R .

H4B H 0.7194(8) 0.5529(9) 0.7433(7) 0.113 Uiso 1 calc R .

C5 C 0.8611(9) 0.5645(11) 0.8701(8) 0.111(3) Uani 1 d . .

H5A H 0.9045(9) 0.4918(11) 0.8507(8) 0.167 Uiso 1 calc R .

H5B H 0.8767(9) 0.5583(11) 0.9412(8) 0.167 Uiso 1 calc R .

H5C H 0.8877(9) 0.6537(11) 0.8550(8) 0.167 Uiso 1 calc R .

C6 C 0.5052(7) 1.1765(8) 0.6965(5) 0.071(2) Uani 1 d . .

H6A H 0.5839(7) 1.2218(8) 0.7222(5) 0.085 Uiso 1 calc R .

H6B H 0.4600(7) 1.2056(8) 0.7383(5) 0.085 Uiso 1 calc R .

C7 C 0.4394(7) 1.2255(9) 0.5904(5) 0.080(2) Uani 1 d . .

H7A H 0.3600(7) 1.1819(9) 0.5644(5) 0.097 Uiso 1 calc R .

H7B H 0.4841(7) 1.1970(9) 0.5480(5) 0.097 Uiso 1 calc R .

C8 C 0.4247(9) 1.3818(10) 0.5857(7) 0.106(3) Uani 1 d . .

H8A H 0.3823(9) 1.4098(10) 0.5170(7) 0.159 Uiso 1 calc R .

H8B H 0.5033(9) 1.4251(10) 0.6103(7) 0.159 Uiso 1 calc R .

H8C H 0.3793(9) 1.4100(10) 0.6267(7) 0.159 Uiso 1 calc R .

O O 0.3788(5) 0.7922(7) 0.7833(4) 0.087(2) Uani 1 d D .

H1W H 0.3296(74) 0.7584(101) 0.7224(41) 0.131 Uiso 1 d D .

H2W H 0.3749(93) 0.7357(88) 0.8332(56) 0.131 Uiso 1 d D .

O1 O 0.4476(4) 1.0708(5) 0.8785(3) 0.0617(11) Uani 1 d . .

O2 O 0.5982(4) 0.8732(5) 0.9849(3) 0.0605(10) Uani 1 d . .

C9 C 0.4568(5) 1.0563(6) 0.9699(4) 0.0537(12) Uani 1 d . .

Cl1 Cl 0.7500 1.2130(7) 1.0000 0.0819(15) Uani 0.50 d SPD 1

O11 O 0.6461(13) 1.3007(20) 0.9821(14) 0.160(7) Uani 0.50 d PD 1

O12 O 0.7295(13) 1.1352(15) 0.9131(7) 0.116(5) Uani 0.50 d PD 1

N3 N 0.7500 1.1283(18) 1.0000 0.070(4) Uani 0.50 d SP 2

N4 N 0.7356(9) 1.1303(14) 0.9118(8) 0.073(3) Uani 0.50 d P 2

Cl2 Cl 0.7500 1.2308(3) 0.5000 0.0663(6) Uani 1 d S .

O21A O 0.7221(12) 1.3075(13) 0.5699(9) 0.105(4) Uani 0.60 d P 3

O22A O 0.8664(10) 1.1868(17) 0.5451(9) 0.120(5) Uani 0.60 d P 3

O21B O 0.7538(12) 1.3199(14) 0.5862(7) 0.105(4) Uani 0.40 d P 4

O22B O 0.8302(13) 1.1119(14) 0.5330(9) 0.125(5) Uani 0.40 d P 4

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

Cu 0.0759(6) 0.0795(6) 0.0431(4) 0.0051(3) 0.0260(3) 0.0159(4)

N1 0.049(2) 0.083(4) 0.043(2) -0.002(2) 0.015(2) 0.002(2)

N2 0.061(3) 0.072(3) 0.044(2) -0.001(2) 0.019(2) -0.004(2)

C1 0.078(4) 0.088(5) 0.054(3) -0.010(3) 0.030(3) -0.002(4)

C2 0.081(4) 0.087(5) 0.061(4) 0.004(3) 0.038(3) 0.003(4)

C3 0.092(5) 0.077(5) 0.079(5) 0.006(4) 0.041(4) 0.018(4)

C4 0.104(6) 0.090(6) 0.094(6) -0.008(5) 0.042(5) 0.020(5)

C5 0.104(7) 0.113(8) 0.118(8) -0.027(6) 0.040(6) 0.012(6)

C6 0.089(5) 0.077(5) 0.046(3) 0.002(3) 0.022(3) 0.000(4)

C7 0.075(4) 0.102(6) 0.060(4) 0.016(4) 0.019(3) 0.008(4)

C8 0.117(7) 0.097(7) 0.097(6) 0.033(5) 0.032(5) 0.017(6)

O 0.080(3) 0.118(5) 0.066(3) -0.007(3) 0.029(3) -0.017(3)

O1 0.068(2) 0.080(3) 0.039(2) 0.010(2) 0.021(2) 0.013(2)

O2 0.070(2) 0.068(3) 0.048(2) 0.003(2) 0.027(2) 0.014(2)

C9 0.055(3) 0.058(3) 0.044(2) 0.001(2) 0.014(2) 0.004(2)

Cl1 0.067(3) 0.113(4) 0.066(3) 0.000 0.024(2) 0.000

O11 0.091(9) 0.183(17) 0.192(17) -0.025(14) 0.032(10) 0.050(10)

O12 0.173(12) 0.141(11) 0.053(5) 0.014(6) 0.062(7) 0.034(10)

N3 0.049(8) 0.075(11) 0.071(10) 0.000 0.002(7) 0.000

N4 0.051(5) 0.105(9) 0.054(6) -0.003(6) 0.008(4) -0.002(6)

Cl2 0.0600(12) 0.085(2) 0.0491(10) 0.000 0.0133(8) 0.000

O21A 0.142(10) 0.099(8) 0.089(7) -0.047(7) 0.060(7) 0.007(7)

O22A 0.074(7) 0.175(14) 0.095(8) 0.031(9) 0.009(6) 0.038(8)

O21B 0.151(11) 0.111(9) 0.040(4) -0.012(5) 0.017(6) -0.027(8)

O22B 0.187(14) 0.115(10) 0.075(7) 0.026(7) 0.050(8) 0.084(10)


_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

Cu O1 1.982(4) . ?

Cu N1 1.989(5) . ?

Cu O2 1.992(4) . ?

Cu N2 2.005(5) . ?

N1 C1 1.479(7) . ?

N1 C3 1.479(9) . ?

N2 C6 1.477(9) . ?

N2 C2 1.490(8) . ?

C1 C2 1.496(10) . ?

C3 C4 1.524(10) . ?

C4 C5 1.435(13) . ?

C6 C7 1.499(9) . ?

C7 C8 1.507(12) . ?

O1 C9 1.268(6) . ?

O2 C9 1.258(7) 3_677 ?

C9 O2 1.258(7) 3_677 ?

C9 C9 1.519(11) 3_677 ?

Cl1 O12 1.384(11) . ?

Cl1 O12 1.384(11) 2_657 ?

Cl1 O11 1.433(13) 2_657 ?

Cl1 O11 1.433(13) . ?

N3 N4 1.199(11) . ?

N3 N4 1.199(11) 2_657 ?

Cl2 O22A 1.358(11) 2_656 ?

Cl2 O22A 1.358(11) . ?

Cl2 O21A 1.365(9) 2_656 ?
Cl2 O21A 1.365(9) . ?

Cl2 O22B 1.447(11) 2_656 ?

Cl2 O22B 1.447(11) . ?

Cl2 O21B 1.478(11) . ?

Cl2 O21B 1.478(11) 2_656 ?

O22B O22B 1.79(3) 2_656 ?



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



O1 Cu N1 177.4(2) . . ?



O1 Cu O2 84.2(2) . . ?



N1 Cu O2 94.4(2) . . ?



O1 Cu N2 94.1(2) . . ?



N1 Cu N2 87.5(2) . . ?



O2 Cu N2 176.1(2) . . ?



C1 N1 C3 112.0(6) . . ?



C1 N1 Cu 107.2(4) . . ?



C3 N1 Cu 115.8(4) . . ?



C6 N2 C2 114.3(5) . . ?



C6 N2 Cu 116.9(4) . . ?



C2 N2 Cu 105.0(4) . . ?



N1 C1 C2 109.0(6) . . ?



N2 C2 C1 108.9(5) . . ?



N1 C3 C4 118.3(6) . . ?



C5 C4 C3 114.7(8) . . ?



N2 C6 C7 114.3(6) . . ?



C6 C7 C8 111.5(7) . . ?



C9 O1 Cu 111.1(4) . . ?



C9 O2 Cu 110.6(4) 3_677 . ?



O2 C9 O1 126.1(5) 3_677 . ?



O2 C9 C9 117.5(6) 3_677 3_677 ?



O1 C9 C9 116.5(6) . 3_677 ?



O12 Cl1 O12 114.8(12) . 2_657 ?



O12 Cl1 O11 109.9(10) . 2_657 ?



O12 Cl1 O11 107.0(9) 2_657 2_657 ?



O12 Cl1 O11 107.0(9) . . ?



O12 Cl1 O11 109.9(10) 2_657 . ?



O11 Cl1 O11 108.1(17) 2_657 . ?



N4 N3 N4 178.2(23) . 2_657 ?



O22A Cl2 O22A 143.9(15) 2_656 . ?



O22A Cl2 O21A 106.9(8) 2_656 2_656 ?



O22A Cl2 O21A 92.5(8) . 2_656 ?



O22A Cl2 O21A 92.5(8) 2_656 . ?



O22A Cl2 O21A 106.9(8) . . ?



O21A Cl2 O21A 114.8(12) 2_656 . ?



O22B Cl2 O22B 76.2(13) 2_656 . ?



O22B Cl2 O21B 123.1(7) 2_656 . ?



O22B Cl2 O21B 111.4(7) . . ?



O22B Cl2 O21B 111.4(7) 2_656 2_656 ?



O22B Cl2 O21B 123.1(7) . 2_656 ?



O21B Cl2 O21B 109.4(10) . 2_656 ?



Cl2 O22B O22B 51.9(7) . 2_656 ?







_refine_diff_density_max    1.227



_refine_diff_density_min   -1.892



_refine_diff_density_rms    0.149



			END