# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

data_Complex-1
_publ_contact_author_name        'Dr. Manoj Trivedi'
_publ_contact_author_address     
;Department of Chemistry,
University of Delhi,
Delhi-11007
INDIA
;
_publ_contact_author_email       manojtri@gmail.com
_publ_contact_author_phone       +91-9811730475
loop_
    _publ_author_name
    _publ_author_address
    'Trivedi, Manoj'
; Department of Chemistry
University of Delhi,
Delhi-11007
INDIA
;
'Singh, G.'
; Department of Chemistry
University of Delhi
North Campus
Delhi-11007
INDIA
;
'Rath, N.P.'
;Department of Chemistry & Biochemistry and Centre for Nanoscience, 
University of Missouri-St. Louis, One University Boulevard,
St. Louis,MO 63121-4499,USA
; 
 
_audit_creation_method            SHELXL-2013
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C25 H20 Cu4 N9' 
_chemical_formula_sum
 'C25 H20 Cu4 N9' 
_chemical_formula_weight          700.66

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'
 'Cu'  'Cu'   0.3201   1.2651
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       monoclinic
_space_group_IT_number            15
_space_group_name_H-M_alt         'C 2/c'
_space_group_name_Hall            '-C 2yc'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_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                    20.3823(13)
_cell_length_b                    10.5171(4)
_cell_length_c                    15.1002(9)
_cell_angle_alpha                 90
_cell_angle_beta                  120.961(8)
_cell_angle_gamma                 90
_cell_volume                      2775.7(3)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     11865 
_cell_measurement_theta_min       3.1401 
_cell_measurement_theta_max       32.5899 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             blue 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_method     'not measured'             
_exptl_crystal_density_diffrn     1.677          
_exptl_crystal_F_000              1396
_exptl_transmission_factor_min    ?                                             
_exptl_transmission_factor_max    ?                                             
_exptl_crystal_size_max           0.21
_exptl_crystal_size_mid           0.18 
_exptl_crystal_size_min           0.15 
_exptl_absorpt_coefficient_mu     3.055
_shelx_estimated_absorpt_T_min    ? 
_shelx_estimated_absorpt_T_max    ? 
_exptl_absorpt_correction_type    'multi-scan' 
_exptl_absorpt_correction_T_min   0.57620 
_exptl_absorpt_correction_T_max   1.00000 
_exptl_absorpt_process_details    
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;    
 
_exptl_special_details
;
All H atoms were added in their calculated positions 
and were treated using appropriate riding models. 
;
 
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_source                    'fine-focus sealed tube'                       
_diffrn_measurement_device_type   'Xcalibur, Sapphire3' 
_diffrn_measurement_method        'φ and ω scans' 
_diffrn_detector_area_resol_mean  15.9853 
_diffrn_reflns_number             29096
_diffrn_reflns_av_unetI/netI      0.0190
_diffrn_reflns_av_R_equivalents   0.0324
_diffrn_reflns_limit_h_min        -29
_diffrn_reflns_limit_h_max        29
_diffrn_reflns_limit_k_min        -15
_diffrn_reflns_limit_k_max        15
_diffrn_reflns_limit_l_min        -21
_diffrn_reflns_limit_l_max        21
_diffrn_reflns_theta_min          3.146
_diffrn_reflns_theta_max          31.000
_diffrn_reflns_theta_full         25.242
_diffrn_measured_fraction_theta_max   0.997
_diffrn_measured_fraction_theta_full  0.997
_diffrn_reflns_Laue_measured_fraction_max    0.997
_diffrn_reflns_Laue_measured_fraction_full   0.997
_diffrn_reflns_point_group_measured_fraction_max   0.997
_diffrn_reflns_point_group_measured_fraction_full  0.997
_reflns_number_total              4420
_reflns_number_gt                 3784
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_max      .
_reflns_Friedel_fraction_full     .
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        'X-calibur S oxford'
_computing_cell_refinement        'X-calibur S SAINT'
_computing_data_reduction         'X-calibur S SAINT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics     'Oxford SHELXTL'
_computing_publication_material   'Oxford SHELXTL'
 
_refine_special_details
;
 ?
;
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0338P)²+3.7643P] where P=(Fo²+2Fc²)/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          4420
_refine_ls_number_parameters      174
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0419
_refine_ls_R_factor_gt            0.0333
_refine_ls_wR_factor_ref          0.0839
_refine_ls_wR_factor_gt           0.0796
_refine_ls_goodness_of_fit_ref    1.064
_refine_ls_restrained_S_all       1.064
_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_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Cu1 Cu 0.23232(2) 0.14253(3) 0.44658(2) 0.03621(8) Uani 1 1 d . . . . .
Cu2 Cu 0.5000 0.11616(3) 0.7500 0.02651(8) Uani 1 2 d S T P . .
Cu3 Cu 0.5000 -0.37703(3) 0.7500 0.03168(9) Uani 1 2 d S T P . .
N1 N 0.39172(10) 0.13608(17) 0.63911(13) 0.0346(4) Uani 1 1 d . . . . .
N2 N 0.5000 -0.0876(2) 0.7500 0.0393(6) Uani 1 2 d S T P . .
N3 N 0.35760(11) -0.5365(2) 0.60946(16) 0.0467(5) Uani 1 1 d . . . . .
N4 N 0.46768(10) 0.15281(18) 0.85433(13) 0.0360(4) Uani 1 1 d . . . . .
N5 N 0.25345(12) 0.1716(2) 0.32580(16) 0.0449(4) Uani 1 1 d . . . . .
C1 C 0.32997(11) 0.1490(2) 0.57259(16) 0.0340(4) Uani 1 1 d . . . . .
C3 C 0.41140(11) -0.47678(19) 0.65476(17) 0.0360(4) Uani 1 1 d . . . . .
C2 C 0.5000 -0.1955(3) 0.7500 0.0326(5) Uani 1 2 d S T P . .
C4 C 0.42422(18) 0.0715(3) 0.8687(2) 0.0611(7) Uani 1 1 d . . . . .
H4 H 0.4098 -0.0040 0.8313 0.073 Uiso 1 1 calc R U . . .
C5 C 0.3996(2) 0.0940(4) 0.9366(3) 0.0797(10) Uani 1 1 d . . . . .
H5 H 0.3701 0.0340 0.9459 0.096 Uiso 1 1 calc R U . . .
C6 C 0.41894(19) 0.2052(5) 0.9900(2) 0.0796(11) Uani 1 1 d . . . . .
H6 H 0.4020 0.2235 1.0352 0.096 Uiso 1 1 calc R U . . .
C7 C 0.4631(2) 0.2882(4) 0.9761(3) 0.0931(13) Uani 1 1 d . . . . .
H7 H 0.4774 0.3646 1.0123 0.112 Uiso 1 1 calc R U . . .
C8 C 0.48704(18) 0.2599(3) 0.9078(3) 0.0679(9) Uani 1 1 d . . . . .
H8 H 0.5178 0.3179 0.8992 0.081 Uiso 1 1 calc R U . . .
C9 C 0.3086(2) 0.2479(4) 0.3371(3) 0.0824(11) Uani 1 1 d . . . . .
H9 H 0.3334 0.2976 0.3964 0.099 Uiso 1 1 calc R U . . .
C10 C 0.3314(3) 0.2581(5) 0.2670(4) 0.1064(15) Uani 1 1 d . . . . .
H10 H 0.3710 0.3130 0.2792 0.128 Uiso 1 1 calc R U . . .
C11 C 0.2966(3) 0.1889(5) 0.1806(3) 0.0940(14) Uani 1 1 d . . . . .
H11 H 0.3109 0.1955 0.1314 0.113 Uiso 1 1 calc R U . . .
C12 C 0.2415(3) 0.1111(5) 0.1669(3) 0.1033(16) Uani 1 1 d . . . . .
H12 H 0.2166 0.0610 0.1078 0.124 Uiso 1 1 calc R U . . .
C13 C 0.2205(2) 0.1039(4) 0.2412(2) 0.0761(10) Uani 1 1 d . . . . .
H13 H 0.1813 0.0485 0.2301 0.091 Uiso 1 1 calc R U . . .
 
 
_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
Cu1 C1 1.921(2) . ?
Cu1 N3 1.929(2) 7_546 ?
Cu1 N5 2.101(2) . ?
Cu1 C1 2.475(2) 7_556 ?
Cu1 Cu1 2.6525(5) 7_556 ?
Cu2 N1 1.9790(17) 2_656 ?
Cu2 N1 1.9790(17) . ?
Cu2 N4 2.0328(18) . ?
Cu2 N4 2.0328(18) 2_656 ?
Cu2 N2 2.143(3) . ?
Cu3 C2 1.909(3) . ?
Cu3 C3 1.9386(19) . ?
Cu3 C3 1.9386(19) 2_656 ?
N1 C1 1.145(3) . ?
N2 C2 1.134(4) . ?
N3 C3 1.137(3) . ?
N3 Cu1 1.929(2) 7_546 ?
N4 C8 1.322(3) . ?
N4 C4 1.327(3) . ?
N5 C13 1.307(4) . ?
N5 C9 1.319(4) . ?
C1 Cu1 2.475(2) 7_556 ?
C4 C5 1.374(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.358(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.346(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.381(4) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.361(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.335(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.318(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.393(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
 
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
C1 Cu1 N3 136.17(9) . 7_546 ?
C1 Cu1 N5 106.50(9) . . ?
N3 Cu1 N5 106.03(9) 7_546 . ?
C1 Cu1 C1 107.00(7) . 7_556 ?
N3 Cu1 C1 98.41(8) 7_546 7_556 ?
N5 Cu1 C1 95.24(8) . 7_556 ?
C1 Cu1 Cu1 63.16(6) . 7_556 ?
N3 Cu1 Cu1 131.21(7) 7_546 7_556 ?
N5 Cu1 Cu1 106.91(6) . 7_556 ?
C1 Cu1 Cu1 43.83(5) 7_556 7_556 ?
N1 Cu2 N1 167.85(10) 2_656 . ?
N1 Cu2 N4 89.38(7) 2_656 . ?
N1 Cu2 N4 88.32(7) . . ?
N1 Cu2 N4 88.32(7) 2_656 2_656 ?
N1 Cu2 N4 89.38(7) . 2_656 ?
N4 Cu2 N4 158.14(11) . 2_656 ?
N1 Cu2 N2 96.08(5) 2_656 . ?
N1 Cu2 N2 96.08(5) . . ?
N4 Cu2 N2 100.93(5) . . ?
N4 Cu2 N2 100.93(5) 2_656 . ?
C2 Cu3 C3 122.76(6) . . ?
C2 Cu3 C3 122.76(6) . 2_656 ?
C3 Cu3 C3 114.47(12) . 2_656 ?
C1 N1 Cu2 177.50(18) . . ?
C2 N2 Cu2 180.0 . . ?
C3 N3 Cu1 170.9(2) . 7_546 ?
C8 N4 C4 117.6(2) . . ?
C8 N4 Cu2 121.39(18) . . ?
C4 N4 Cu2 120.97(18) . . ?
C13 N5 C9 115.7(3) . . ?
C13 N5 Cu1 122.5(2) . . ?
C9 N5 Cu1 121.2(2) . . ?
N1 C1 Cu1 167.45(19) . . ?
N1 C1 Cu1 118.29(16) . 7_556 ?
Cu1 C1 Cu1 73.00(7) . 7_556 ?
N3 C3 Cu3 170.8(2) . . ?
N2 C2 Cu3 180.0 . . ?
N4 C4 C5 122.8(3) . . ?
N4 C4 H4 118.6 . . ?
C5 C4 H4 118.6 . . ?
C6 C5 C4 119.0(3) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C7 C6 C5 118.7(3) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C6 C7 C8 119.8(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
N4 C8 C7 122.0(3) . . ?
N4 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
N5 C9 C10 123.8(4) . . ?
N5 C9 H9 118.1 . . ?
C10 C9 H9 118.1 . . ?
C11 C10 C9 119.7(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C12 C11 C10 118.3(3) . . ?
C12 C11 H11 120.9 . . ?
C10 C11 H11 120.9 . . ?
C11 C12 C13 119.9(4) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
N5 C13 C12 122.7(4) . . ?
N5 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
 
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
C8 N4 C4 C5 -0.5(5) . . . . ?
Cu2 N4 C4 C5 -178.4(3) . . . . ?
N4 C4 C5 C6 1.4(6) . . . . ?
C4 C5 C6 C7 -1.5(6) . . . . ?
C5 C6 C7 C8 0.6(7) . . . . ?
C4 N4 C8 C7 -0.4(5) . . . . ?
Cu2 N4 C8 C7 177.5(3) . . . . ?
C6 C7 C8 N4 0.3(6) . . . . ?
C13 N5 C9 C10 0.0(6) . . . . ?
Cu1 N5 C9 C10 171.3(3) . . . . ?
N5 C9 C10 C11 0.6(7) . . . . ?
C9 C10 C11 C12 -0.9(7) . . . . ?
C10 C11 C12 C13 0.7(7) . . . . ?
C9 N5 C13 C12 -0.2(6) . . . . ?
Cu1 N5 C13 C12 -171.4(3) . . . . ?
C11 C12 C13 N5 -0.2(7) . . . . ?
 
_refine_diff_density_max    0.553
_refine_diff_density_min   -0.481
_refine_diff_density_rms    0.068

_shelxl_version_number 2013-4



