# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Dan Li'
_publ_contact_author_email       DLI@STU.EDU.CN

_publ_section_title              
;
Unusual topological & chiral CuCN hybrid networks
directed by terpyridine ligands
;
loop_
_publ_author_name
'Dan Li'
'Shi-Hong Lin'
'Ye-Gao Yin'
'Xiao-Ping Zhou'

# Attachment 'complex-1.cif'

data_1201bm
_database_code_depnum_ccdc_archive 'CCDC 722723'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H17 Cu5 N8'
_chemical_formula_weight         771.19

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'

_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                   7.089(2)
_cell_length_b                   12.139(4)
_cell_length_c                   16.790(5)
_cell_angle_alpha                72.450(5)
_cell_angle_beta                 80.504(5)
_cell_angle_gamma                82.270(5)
_cell_volume                     1353.2(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2458
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      50

_exptl_crystal_description       stick-like
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.893
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    3.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3778
_exptl_absorpt_correction_T_max  0.4675
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7039
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0646
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.28
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4690
_reflns_number_gt                3533
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.1003P)²+0.0000P] 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         4690
_refine_ls_number_parameters     360
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1586
_refine_ls_wR_factor_gt          0.1468
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.979
_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
C6 C 0.9162(9) 0.9309(6) 0.3202(4) 0.0453(15) Uani 1 1 d . . .
H6 H 0.9689 0.8796 0.2893 0.054 Uiso 1 1 calc R . .
C7 C 0.8784(10) 1.0442(6) 0.2773(4) 0.0538(18) Uani 1 1 d . . .
H7 H 0.9054 1.0694 0.2189 0.065 Uiso 1 1 calc R . .
C8 C 0.7979(10) 1.1222(6) 0.3230(4) 0.0561(18) Uani 1 1 d . . .
H8 H 0.7724 1.2005 0.2956 0.067 Uiso 1 1 calc R . .
C9 C 0.7572(9) 1.0810(5) 0.4093(4) 0.0454(15) Uani 1 1 d . . .
H9 H 0.7009 1.1309 0.4408 0.054 Uiso 1 1 calc R . .
C10 C 0.8021(7) 0.9619(5) 0.4496(3) 0.0339(12) Uani 1 1 d . . .
C11 C 0.7615(7) 0.9111(5) 0.5424(3) 0.0318(12) Uani 1 1 d . . .
C12 C 0.7103(8) 0.9819(5) 0.5965(3) 0.0353(13) Uani 1 1 d . . .
H12 H 0.7017 1.0621 0.5741 0.042 Uiso 1 1 calc R . .
C13 C 0.6723(8) 0.9333(5) 0.6833(4) 0.0365(13) Uani 1 1 d . . .
C14 C 0.6081(8) 1.0056(5) 0.7411(4) 0.0380(13) Uani 1 1 d . . .
C15 C 0.5063(9) 1.1137(5) 0.7134(4) 0.0445(15) Uani 1 1 d . . .
H15 H 0.4811 1.1406 0.6578 0.053 Uiso 1 1 calc R . .
C16 C 0.4420(9) 1.1819(6) 0.7676(4) 0.0476(15) Uani 1 1 d . . .
H16 H 0.3756 1.2539 0.7473 0.057 Uiso 1 1 calc R . .
C17 C 0.4745(9) 1.1450(6) 0.8505(4) 0.0466(15) Uani 1 1 d . . .
C18 C 0.3984(12) 1.2210(7) 0.9092(5) 0.067(2) Uani 1 1 d . . .
H18A H 0.3089 1.1806 0.9545 0.101 Uiso 1 1 calc R . .
H18B H 0.3353 1.2922 0.8780 0.101 Uiso 1 1 calc R . .
H18C H 0.5036 1.2378 0.9318 0.101 Uiso 1 1 calc R . .
C19 C 0.5799(10) 1.0391(6) 0.8778(4) 0.0531(17) Uani 1 1 d . . .
H19 H 0.6090 1.0144 0.9328 0.064 Uiso 1 1 calc R . .
C20 C 0.6430(9) 0.9690(6) 0.8252(4) 0.0478(15) Uani 1 1 d . . .
H20 H 0.7091 0.8970 0.8460 0.057 Uiso 1 1 calc R . .
C21 C 0.6938(8) 0.8105(5) 0.7125(4) 0.0364(13) Uani 1 1 d . . .
H21 H 0.6708 0.7734 0.7699 0.044 Uiso 1 1 calc R . .
C22 C 0.7495(7) 0.7449(5) 0.6557(3) 0.0305(12) Uani 1 1 d . . .
C23 C 0.7691(7) 0.6162(5) 0.6881(3) 0.0322(12) Uani 1 1 d . . .
C24 C 0.8313(8) 0.5600(5) 0.7653(3) 0.0408(14) Uani 1 1 d . . .
H24 H 0.8692 0.6027 0.7966 0.049 Uiso 1 1 calc R . .
C25 C 0.8372(9) 0.4406(6) 0.7958(4) 0.0474(15) Uani 1 1 d . . .
H25 H 0.8780 0.4024 0.8478 0.057 Uiso 1 1 calc R . .
C26 C 0.7822(9) 0.3794(5) 0.7484(4) 0.0475(16) Uani 1 1 d . . .
H26 H 0.7838 0.2991 0.7681 0.057 Uiso 1 1 calc R . .
C27 C 0.7246(8) 0.4381(5) 0.6713(4) 0.0416(14) Uani 1 1 d . . .
H27 H 0.6900 0.3958 0.6389 0.050 Uiso 1 1 calc R . .
Cu1 Cu 1.0000 0.0000 0.0000 0.0778(5) Uani 1 2 d S . .
Cu2 Cu 0.0000 0.5000 0.0000 0.0739(5) Uani 1 2 d S . .
Cu3 Cu 0.63615(12) 0.32915(7) 0.08344(5) 0.0501(3) Uani 1 1 d . . .
Cu4 Cu 0.73961(12) 0.49464(8) 0.30686(5) 0.0539(3) Uani 1 1 d . . .
Cu5 Cu 0.93200(9) 0.71624(6) 0.47377(4) 0.0363(2) Uani 1 1 d . . .
Cu6 Cu 0.60688(10) 0.63795(7) 0.53410(5) 0.0420(2) Uani 1 1 d . . .
N1 N 0.8793(10) 0.1311(7) 0.0282(5) 0.081(2) Uani 1 1 d . . .
C1 C 0.7948(10) 0.2119(6) 0.0450(5) 0.0546(17) Uani 1 1 d . . .
C2 C 0.2310(10) 0.4226(7) 0.0319(4) 0.0561(12) Uani 1 1 d . . .
N2 N 0.3752(8) 0.3798(5) 0.0512(3) 0.0561(12) Uani 1 1 d . . .
N3 N 0.6808(8) 0.3929(5) 0.1724(4) 0.0535(14) Uani 1 1 d . . .
C3 C 0.7007(8) 0.4313(5) 0.2251(4) 0.0398(14) Uani 1 1 d . . .
N4 N 0.7861(7) 0.5736(4) 0.3788(3) 0.0435(12) Uani 1 1 d . . .
C4 C 0.8143(8) 0.6210(5) 0.4254(3) 0.0348(13) Uani 1 1 d . . .
N5 N 1.2004(7) 0.6931(4) 0.4943(3) 0.0404(12) Uani 1 1 d . . .
C5 C 1.3528(8) 0.6781(5) 0.5076(3) 0.0338(12) Uani 1 1 d . . .
N6 N 0.7162(6) 0.5561(4) 0.6405(3) 0.0324(10) Uani 1 1 d . . .
N7 N 0.7804(6) 0.7939(4) 0.5713(3) 0.0306(10) Uani 1 1 d . . .
N8 N 0.8820(6) 0.8884(4) 0.4046(3) 0.0360(11) Uani 1 1 d . . .


_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
C6 N8 1.346(7) . ?
C6 C7 1.360(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.400(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.376(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.417(8) . ?
C9 H9 0.9300 . ?
C10 N8 1.348(7) . ?
C10 C11 1.488(7) . ?
C11 N7 1.354(7) . ?
C11 C12 1.405(7) . ?
C12 C13 1.392(8) . ?
C12 H12 0.9300 . ?
C13 C21 1.417(8) . ?
C13 C14 1.476(8) . ?
C14 C15 1.395(8) . ?
C14 C20 1.400(8) . ?
C15 C16 1.391(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(9) . ?
C16 H16 0.9300 . ?
C17 C19 1.386(9) . ?
C17 C18 1.533(8) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.387(9) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.396(7) . ?
C21 H21 0.9300 . ?
C22 N7 1.354(7) . ?
C22 C23 1.487(8) . ?
C23 N6 1.355(7) . ?
C23 C24 1.383(7) . ?
C24 C25 1.381(9) . ?
C24 H24 0.9300 . ?
C25 C26 1.370(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.375(9) . ?
C26 H26 0.9300 . ?
C27 N6 1.365(7) . ?
C27 H27 0.9300 . ?
Cu1 N1 1.856(8) . ?
Cu1 N1 1.856(8) 2_755 ?
Cu2 C2 1.851(7) 2_565 ?
Cu2 C2 1.851(7) . ?
Cu3 C1 1.895(7) . ?
Cu3 N3 1.963(6) . ?
Cu3 N2 1.979(6) . ?
Cu4 C3 1.836(6) . ?
Cu4 N4 1.844(5) . ?
Cu5 C4 1.935(6) . ?
Cu5 N5 1.958(5) . ?
Cu5 N8 2.077(5) . ?
Cu5 N7 2.191(4) . ?
Cu5 Cu6 2.5456(11) . ?
Cu6 C5 1.891(6) 1_455 ?
Cu6 N6 1.989(5) . ?
Cu6 C4 2.190(5) . ?
N1 C1 1.163(10) . ?
C2 N2 1.133(9) . ?
N3 C3 1.151(8) . ?
N4 C4 1.156(7) . ?
N5 C5 1.119(7) . ?
C5 Cu6 1.891(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
N8 C6 C7 124.1(6) . . ?
N8 C6 H6 118.0 . . ?
C7 C6 H6 118.0 . . ?
C6 C7 C8 118.5(6) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C9 C8 C7 118.8(6) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C8 C9 C10 119.4(6) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
N8 C10 C9 120.9(5) . . ?
N8 C10 C11 116.7(5) . . ?
C9 C10 C11 122.4(5) . . ?
N7 C11 C12 122.4(5) . . ?
N7 C11 C10 116.2(5) . . ?
C12 C11 C10 121.3(5) . . ?
C13 C12 C11 120.8(5) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C21 116.0(5) . . ?
C12 C13 C14 121.8(5) . . ?
C21 C13 C14 122.1(5) . . ?
C15 C14 C20 117.4(5) . . ?
C15 C14 C13 120.4(5) . . ?
C20 C14 C13 122.2(5) . . ?
C14 C15 C16 121.1(6) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C17 C16 C15 121.5(6) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C19 117.7(6) . . ?
C16 C17 C18 120.3(6) . . ?
C19 C17 C18 122.0(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 C20 121.8(6) . . ?
C17 C19 H19 119.1 . . ?
C20 C19 H19 119.1 . . ?
C19 C20 C14 120.6(6) . . ?
C19 C20 H20 119.7 . . ?
C14 C20 H20 119.7 . . ?
C22 C21 C13 120.5(5) . . ?
C22 C21 H21 119.7 . . ?
C13 C21 H21 119.7 . . ?
N7 C22 C21 122.4(5) . . ?
N7 C22 C23 118.2(5) . . ?
C21 C22 C23 119.3(5) . . ?
N6 C23 C24 121.2(5) . . ?
N6 C23 C22 117.3(5) . . ?
C24 C23 C22 121.4(5) . . ?
C25 C24 C23 120.0(6) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C26 C25 C24 119.1(6) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C27 119.3(6) . . ?
C25 C26 H26 120.4 . . ?
C27 C26 H26 120.4 . . ?
N6 C27 C26 122.4(6) . . ?
N6 C27 H27 118.8 . . ?
C26 C27 H27 118.8 . . ?
N1 Cu1 N1 180.0(7) . 2_755 ?
C2 Cu2 C2 180.0(7) 2_565 . ?
C1 Cu3 N3 126.3(3) . . ?
C1 Cu3 N2 121.3(3) . . ?
N3 Cu3 N2 111.4(2) . . ?
C3 Cu4 N4 173.2(3) . . ?
C4 Cu5 N5 124.8(2) . . ?
C4 Cu5 N8 108.2(2) . . ?
N5 Cu5 N8 106.93(19) . . ?
C4 Cu5 N7 123.6(2) . . ?
N5 Cu5 N7 104.18(19) . . ?
N8 Cu5 N7 78.44(17) . . ?
C4 Cu5 Cu6 56.57(16) . . ?
N5 Cu5 Cu6 141.92(15) . . ?
N8 Cu5 Cu6 107.55(13) . . ?
N7 Cu5 Cu6 67.87(11) . . ?
C5 Cu6 N6 133.2(2) 1_455 . ?
C5 Cu6 C4 112.7(2) 1_455 . ?
N6 Cu6 C4 110.1(2) . . ?
C5 Cu6 Cu5 135.98(17) 1_455 . ?
N6 Cu6 Cu5 87.87(12) . . ?
C4 Cu6 Cu5 47.49(15) . . ?
C1 N1 Cu1 176.4(7) . . ?
N1 C1 Cu3 172.2(8) . . ?
N2 C2 Cu2 176.9(7) . . ?
C2 N2 Cu3 171.3(7) . . ?
C3 N3 Cu3 177.7(6) . . ?
N3 C3 Cu4 178.1(6) . . ?
C4 N4 Cu4 178.5(5) . . ?
N4 C4 Cu5 160.7(5) . . ?
N4 C4 Cu6 123.0(4) . . ?
Cu5 C4 Cu6 75.9(2) . . ?
C5 N5 Cu5 178.5(5) . . ?
N5 C5 Cu6 174.7(5) . 1_655 ?
C23 N6 C27 118.0(5) . . ?
C23 N6 Cu6 120.9(4) . . ?
C27 N6 Cu6 120.9(4) . . ?
C11 N7 C22 117.8(5) . . ?
C11 N7 Cu5 111.4(3) . . ?
C22 N7 Cu5 128.6(4) . . ?
C6 N8 C10 118.2(5) . . ?
C6 N8 Cu5 126.1(4) . . ?
C10 N8 Cu5 115.7(3) . . ?

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
N8 C6 C7 C8 -0.4(10) . . . . ?
C6 C7 C8 C9 -1.1(10) . . . . ?
C7 C8 C9 C10 1.6(10) . . . . ?
C8 C9 C10 N8 -0.7(9) . . . . ?
C8 C9 C10 C11 -179.7(5) . . . . ?
N8 C10 C11 N7 -10.0(7) . . . . ?
C9 C10 C11 N7 169.0(5) . . . . ?
N8 C10 C11 C12 168.7(5) . . . . ?
C9 C10 C11 C12 -12.2(8) . . . . ?
N7 C11 C12 C13 -1.5(8) . . . . ?
C10 C11 C12 C13 179.9(5) . . . . ?
C11 C12 C13 C21 1.7(8) . . . . ?
C11 C12 C13 C14 -176.6(5) . . . . ?
C12 C13 C14 C15 27.7(8) . . . . ?
C21 C13 C14 C15 -150.5(6) . . . . ?
C12 C13 C14 C20 -153.3(6) . . . . ?
C21 C13 C14 C20 28.4(8) . . . . ?
C20 C14 C15 C16 -0.2(9) . . . . ?
C13 C14 C15 C16 178.9(5) . . . . ?
C14 C15 C16 C17 -0.6(10) . . . . ?
C15 C16 C17 C19 2.3(10) . . . . ?
C15 C16 C17 C18 -178.8(6) . . . . ?
C16 C17 C19 C20 -3.2(10) . . . . ?
C18 C17 C19 C20 177.9(6) . . . . ?
C17 C19 C20 C14 2.5(10) . . . . ?
C15 C14 C20 C19 -0.7(9) . . . . ?
C13 C14 C20 C19 -179.7(6) . . . . ?
C12 C13 C21 C22 -0.2(8) . . . . ?
C14 C13 C21 C22 178.1(5) . . . . ?
C13 C21 C22 N7 -1.7(8) . . . . ?
C13 C21 C22 C23 -179.4(5) . . . . ?
N7 C22 C23 N6 -34.1(7) . . . . ?
C21 C22 C23 N6 143.7(5) . . . . ?
N7 C22 C23 C24 148.5(5) . . . . ?
C21 C22 C23 C24 -33.7(7) . . . . ?
N6 C23 C24 C25 -1.1(8) . . . . ?
C22 C23 C24 C25 176.2(5) . . . . ?
C23 C24 C25 C26 0.5(9) . . . . ?
C24 C25 C26 C27 0.7(9) . . . . ?
C25 C26 C27 N6 -1.3(9) . . . . ?
C4 Cu5 Cu6 C5 -78.7(3) . . . 1_455 ?
N5 Cu5 Cu6 C5 175.9(3) . . . 1_455 ?
N8 Cu5 Cu6 C5 21.8(3) . . . 1_455 ?
N7 Cu5 Cu6 C5 91.0(3) . . . 1_455 ?
C4 Cu5 Cu6 N6 120.1(2) . . . . ?
N5 Cu5 Cu6 N6 14.7(3) . . . . ?
N8 Cu5 Cu6 N6 -139.35(19) . . . . ?
N7 Cu5 Cu6 N6 -70.17(18) . . . . ?
N5 Cu5 Cu6 C4 -105.4(3) . . . . ?
N8 Cu5 Cu6 C4 100.6(2) . . . . ?
N7 Cu5 Cu6 C4 169.7(2) . . . . ?
N1 Cu1 N1 C1 -8(12) 2_755 . . . ?
Cu1 N1 C1 Cu3 60(16) . . . . ?
N3 Cu3 C1 N1 91(5) . . . . ?
N2 Cu3 C1 N1 -77(5) . . . . ?
C2 Cu2 C2 N2 169(100) 2_565 . . . ?
Cu2 C2 N2 Cu3 1(15) . . . . ?
C1 Cu3 N2 C2 -141(4) . . . . ?
N3 Cu3 N2 C2 50(4) . . . . ?
C1 Cu3 N3 C3 -155(14) . . . . ?
N2 Cu3 N3 C3 13(14) . . . . ?
Cu3 N3 C3 Cu4 -140(13) . . . . ?
N4 Cu4 C3 N3 42(19) . . . . ?
C3 Cu4 N4 C4 179(100) . . . . ?
Cu4 N4 C4 Cu5 140(19) . . . . ?
Cu4 N4 C4 Cu6 -51(21) . . . . ?
N5 Cu5 C4 N4 -56.1(16) . . . . ?
N8 Cu5 C4 N4 70.9(16) . . . . ?
N7 Cu5 C4 N4 158.9(15) . . . . ?
Cu6 Cu5 C4 N4 170.3(17) . . . . ?
N5 Cu5 C4 Cu6 133.6(2) . . . . ?
N8 Cu5 C4 Cu6 -99.41(17) . . . . ?
N7 Cu5 C4 Cu6 -11.4(3) . . . . ?
C5 Cu6 C4 N4 -43.8(6) 1_455 . . . ?
N6 Cu6 C4 N4 116.7(5) . . . . ?
Cu5 Cu6 C4 N4 -176.2(7) . . . . ?
C5 Cu6 C4 Cu5 132.4(2) 1_455 . . . ?
N6 Cu6 C4 Cu5 -67.1(2) . . . . ?
C4 Cu5 N5 C5 -83(21) . . . . ?
N8 Cu5 N5 C5 149(21) . . . . ?
N7 Cu5 N5 C5 67(21) . . . . ?
Cu6 Cu5 N5 C5 -5(21) . . . . ?
Cu5 N5 C5 Cu6 40(25) . . . 1_655 ?
C24 C23 N6 C27 0.5(7) . . . . ?
C22 C23 N6 C27 -176.9(4) . . . . ?
C24 C23 N6 Cu6 175.0(4) . . . . ?
C22 C23 N6 Cu6 -2.5(6) . . . . ?
C26 C27 N6 C23 0.7(8) . . . . ?
C26 C27 N6 Cu6 -173.7(4) . . . . ?
C5 Cu6 N6 C23 -96.1(5) 1_455 . . . ?
C4 Cu6 N6 C23 108.8(4) . . . . ?
Cu5 Cu6 N6 C23 66.0(4) . . . . ?
C5 Cu6 N6 C27 78.1(5) 1_455 . . . ?
C4 Cu6 N6 C27 -77.0(4) . . . . ?
Cu5 Cu6 N6 C27 -119.7(4) . . . . ?
C12 C11 N7 C22 -0.5(7) . . . . ?
C10 C11 N7 C22 178.3(4) . . . . ?
C12 C11 N7 Cu5 -165.1(4) . . . . ?
C10 C11 N7 Cu5 13.6(5) . . . . ?
C21 C22 N7 C11 2.0(7) . . . . ?
C23 C22 N7 C11 179.7(4) . . . . ?
C21 C22 N7 Cu5 163.6(4) . . . . ?
C23 C22 N7 Cu5 -18.7(7) . . . . ?
C4 Cu5 N7 C11 -114.5(4) . . . . ?
N5 Cu5 N7 C11 94.5(4) . . . . ?
N8 Cu5 N7 C11 -10.3(3) . . . . ?
Cu6 Cu5 N7 C11 -124.8(4) . . . . ?
C4 Cu5 N7 C22 82.9(5) . . . . ?
N5 Cu5 N7 C22 -68.0(5) . . . . ?
N8 Cu5 N7 C22 -172.8(4) . . . . ?
Cu6 Cu5 N7 C22 72.6(4) . . . . ?
C7 C6 N8 C10 1.3(9) . . . . ?
C7 C6 N8 Cu5 178.9(5) . . . . ?
C9 C10 N8 C6 -0.7(8) . . . . ?
C11 C10 N8 C6 178.4(5) . . . . ?
C9 C10 N8 Cu5 -178.6(4) . . . . ?
C11 C10 N8 Cu5 0.5(6) . . . . ?
C4 Cu5 N8 C6 -50.8(5) . . . . ?
N5 Cu5 N8 C6 85.9(5) . . . . ?
N7 Cu5 N8 C6 -172.6(5) . . . . ?
Cu6 Cu5 N8 C6 -110.5(4) . . . . ?
C4 Cu5 N8 C10 126.9(4) . . . . ?
N5 Cu5 N8 C10 -96.4(4) . . . . ?
N7 Cu5 N8 C10 5.1(4) . . . . ?
Cu6 Cu5 N8 C10 67.2(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         1.612
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.204

# Attachment 'complex-2.cif'

data_1101a1
_database_code_depnum_ccdc_archive 'CCDC 722724'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H17 Cu3 N6'
_chemical_formula_weight         592.07

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   10.586(19)
_cell_length_b                   13.259(17)
_cell_length_c                   17.180(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.73(10)
_cell_angle_gamma                90.00
_cell_volume                     2208(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1536
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      22.0

_exptl_crystal_description       block-like
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_absorpt_coefficient_mu    2.891
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5202
_exptl_absorpt_correction_T_max  0.5819
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3827
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0861
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         22.00
_reflns_number_total             2561
_reflns_number_gt                2158
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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 F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² 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/[σ²(Fo²)+(0.1036P)²+2.5460P] 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         2561
_refine_ls_number_parameters     308
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1714
_refine_ls_wR_factor_gt          0.1608
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_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
Cu1 Cu 0.67910(9) 0.64619(7) 0.24747(6) 0.0397(4) Uani 1 1 d . . .
Cu2 Cu 0.94098(10) 0.62282(8) 0.36623(6) 0.0494(4) Uani 1 1 d . . .
Cu3 Cu 1.25220(9) 0.50408(7) 0.24527(6) 0.0414(4) Uani 1 1 d . . .
N1 N 0.7493(5) 0.5150(4) 0.2168(3) 0.0309(14) Uani 1 1 d . . .
N2 N 0.8000(6) 0.5244(4) 0.3842(3) 0.0335(14) Uani 1 1 d . . .
N3 N 0.9375(6) 0.6816(5) 0.4704(4) 0.0414(16) Uani 1 1 d . . .
N4 N 1.1213(6) 0.5636(5) 0.2812(4) 0.0408(15) Uani 1 1 d . . .
N5 N 0.4983(7) 0.6042(5) 0.2368(4) 0.0462(17) Uani 1 1 d . . .
N6 N 0.7730(8) 0.8597(6) 0.2661(5) 0.058(2) Uani 1 1 d . . .
C1 C 0.3806(10) 0.1165(6) 0.5768(6) 0.055(2) Uani 1 1 d . . .
H1A H 0.4423 0.0621 0.6042 0.083 Uiso 1 1 calc R . .
H1B H 0.2991 0.0902 0.5323 0.083 Uiso 1 1 calc R . .
H1C H 0.3557 0.1511 0.6177 0.083 Uiso 1 1 calc R . .
C2 C 0.4499(7) 0.1882(6) 0.5402(4) 0.0370(18) Uani 1 1 d . . .
C3 C 0.4937(7) 0.1584(6) 0.4791(5) 0.0379(18) Uani 1 1 d . . .
H3 H 0.4775 0.0927 0.4584 0.045 Uiso 1 1 calc R . .
C4 C 0.5606(7) 0.2241(6) 0.4483(4) 0.043(2) Uani 1 1 d . . .
H4 H 0.5910 0.2022 0.4074 0.051 Uiso 1 1 calc R . .
C5 C 0.5849(7) 0.3239(5) 0.4767(4) 0.0332(17) Uani 1 1 d . . .
C6 C 0.5392(8) 0.3505(6) 0.5377(5) 0.0426(19) Uani 1 1 d . . .
H6 H 0.5544 0.4160 0.5588 0.051 Uiso 1 1 calc R . .
C7 C 0.4733(8) 0.2858(6) 0.5682(5) 0.042(2) Uani 1 1 d . . .
H7 H 0.4429 0.3075 0.6092 0.051 Uiso 1 1 calc R . .
C8 C 0.6578(7) 0.3918(6) 0.4434(4) 0.0326(17) Uani 1 1 d . . .
C9 C 0.6644(7) 0.3786(5) 0.3660(4) 0.0342(17) Uani 1 1 d . . .
H9 H 0.6186 0.3246 0.3317 0.041 Uiso 1 1 calc R . .
C10 C 0.7365(7) 0.4431(5) 0.3393(4) 0.0308(16) Uani 1 1 d . . .
C11 C 0.7939(7) 0.5387(5) 0.4588(4) 0.0332(17) Uani 1 1 d . . .
C12 C 0.7257(7) 0.4751(6) 0.4896(4) 0.0387(19) Uani 1 1 d . . .
H12 H 0.7244 0.4874 0.5426 0.046 Uiso 1 1 calc R . .
C13 C 0.8659(7) 0.6293(5) 0.5053(4) 0.0339(18) Uani 1 1 d . . .
C14 C 0.8637(8) 0.6610(6) 0.5812(5) 0.0423(19) Uani 1 1 d . . .
H14 H 0.8156 0.6241 0.6064 0.051 Uiso 1 1 calc R . .
C15 C 0.9319(8) 0.7460(6) 0.6189(4) 0.045(2) Uani 1 1 d . . .
H15 H 0.9295 0.7682 0.6696 0.054 Uiso 1 1 calc R . .
C16 C 1.0026(9) 0.7981(7) 0.5833(5) 0.055(2) Uani 1 1 d . . .
H16 H 1.0506 0.8561 0.6089 0.066 Uiso 1 1 calc R . .
C17 C 1.0026(8) 0.7641(7) 0.5088(5) 0.054(2) Uani 1 1 d . . .
H17 H 1.0509 0.8008 0.4835 0.065 Uiso 1 1 calc R . .
C18 C 0.7509(6) 0.4314(6) 0.2583(4) 0.0291(17) Uani 1 1 d . . .
C19 C 0.7721(7) 0.3377(6) 0.2314(4) 0.0376(18) Uani 1 1 d . . .
H19 H 0.7690 0.2796 0.2609 0.045 Uiso 1 1 calc R . .
C20 C 0.7976(8) 0.3334(6) 0.1601(5) 0.045(2) Uani 1 1 d . . .
H20 H 0.8109 0.2715 0.1390 0.054 Uiso 1 1 calc R . .
C21 C 0.8035(8) 0.4197(6) 0.1203(5) 0.046(2) Uani 1 1 d . . .
H21 H 0.8255 0.4178 0.0730 0.055 Uiso 1 1 calc R . .
C22 C 0.7777(7) 0.5086(6) 0.1488(4) 0.0358(18) Uani 1 1 d . . .
H22 H 0.7798 0.5673 0.1198 0.043 Uiso 1 1 calc R . .
C23 C 1.0529(7) 0.5926(5) 0.3123(4) 0.0311(16) Uani 1 1 d . . .
C24 C 0.4009(8) 0.5678(6) 0.2358(4) 0.0388(18) Uani 1 1 d . . .
C25 C 0.7510(8) 0.7778(8) 0.2636(5) 0.048(2) Uani 1 1 d . . .


_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 C25 1.879(10) . ?
Cu1 N5 1.929(8) . ?
Cu1 N1 2.042(6) . ?
Cu1 Cu2 2.719(5) . ?
Cu2 C23 1.819(8) . ?
Cu2 N3 1.967(7) . ?
Cu2 N2 2.097(6) . ?
Cu3 C24 1.851(9) 1_655 ?
Cu3 N4 1.901(7) . ?
Cu3 N6 1.932(8) 2_745 ?
N1 C18 1.313(9) . ?
N1 C22 1.321(9) . ?
N2 C11 1.322(9) . ?
N2 C10 1.339(9) . ?
N3 C17 1.319(10) . ?
N3 C13 1.333(9) . ?
N4 C23 1.125(9) . ?
N5 C24 1.132(9) . ?
N6 C25 1.108(10) . ?
N6 Cu3 1.932(8) 2_755 ?
C1 C2 1.486(10) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.365(10) . ?
C2 C7 1.369(11) . ?
C3 C4 1.357(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(11) . ?
C4 H4 0.9300 . ?
C5 C6 1.365(10) . ?
C5 C8 1.445(10) . ?
C6 C7 1.339(11) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.370(10) . ?
C8 C12 1.381(10) . ?
C9 C10 1.344(10) . ?
C9 H9 0.9300 . ?
C10 C18 1.467(9) . ?
C11 C12 1.350(10) . ?
C11 C13 1.474(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.379(10) . ?
C14 C15 1.355(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.333(12) . ?
C15 H15 0.9300 . ?
C16 C17 1.356(12) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.376(10) . ?
C19 C20 1.357(11) . ?
C19 H19 0.9300 . ?
C20 C21 1.348(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.347(11) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C24 Cu3 1.851(9) 1_455 ?

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
C25 Cu1 N5 127.5(3) . . ?
C25 Cu1 N1 131.4(3) . . ?
N5 Cu1 N1 100.4(3) . . ?
C25 Cu1 Cu2 76.4(3) . . ?
N5 Cu1 Cu2 135.3(2) . . ?
N1 Cu1 Cu2 74.29(17) . . ?
C23 Cu2 N3 143.7(3) . . ?
C23 Cu2 N2 125.9(3) . . ?
N3 Cu2 N2 80.6(2) . . ?
C23 Cu2 Cu1 108.6(3) . . ?
N3 Cu2 Cu1 104.5(2) . . ?
N2 Cu2 Cu1 67.05(19) . . ?
C24 Cu3 N4 126.6(3) 1_655 . ?
C24 Cu3 N6 122.1(3) 1_655 2_745 ?
N4 Cu3 N6 110.8(3) . 2_745 ?
C18 N1 C22 117.9(6) . . ?
C18 N1 Cu1 120.4(4) . . ?
C22 N1 Cu1 121.2(5) . . ?
C11 N2 C10 117.7(6) . . ?
C11 N2 Cu2 111.6(5) . . ?
C10 N2 Cu2 129.7(4) . . ?
C17 N3 C13 119.0(6) . . ?
C17 N3 Cu2 125.9(5) . . ?
C13 N3 Cu2 115.1(5) . . ?
C23 N4 Cu3 171.0(6) . . ?
C24 N5 Cu1 170.6(7) . . ?
C25 N6 Cu3 161.6(8) . 2_755 ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C2 C7 118.4(7) . . ?
C3 C2 C1 121.3(8) . . ?
C7 C2 C1 120.3(7) . . ?
C4 C3 C2 120.4(8) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 121.6(7) . . ?
C3 C4 H4 119.2 . . ?
C5 C4 H4 119.2 . . ?
C6 C5 C4 116.1(7) . . ?
C6 C5 C8 123.6(7) . . ?
C4 C5 C8 120.3(6) . . ?
C7 C6 C5 122.5(8) . . ?
C7 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C7 C2 121.1(7) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
C9 C8 C12 116.2(7) . . ?
C9 C8 C5 123.3(7) . . ?
C12 C8 C5 120.5(6) . . ?
C10 C9 C8 120.5(7) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
N2 C10 C9 122.5(6) . . ?
N2 C10 C18 114.3(6) . . ?
C9 C10 C18 123.2(7) . . ?
N2 C11 C12 122.2(7) . . ?
N2 C11 C13 115.2(6) . . ?
C12 C11 C13 122.6(6) . . ?
C11 C12 C8 120.7(6) . . ?
C11 C12 H12 119.6 . . ?
C8 C12 H12 119.6 . . ?
N3 C13 C14 119.7(7) . . ?
N3 C13 C11 116.4(6) . . ?
C14 C13 C11 123.9(7) . . ?
C15 C14 C13 119.8(7) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C16 C15 C14 120.0(7) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 118.3(8) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
N3 C17 C16 123.2(8) . . ?
N3 C17 H17 118.4 . . ?
C16 C17 H17 118.4 . . ?
N1 C18 C19 123.2(6) . . ?
N1 C18 C10 116.2(6) . . ?
C19 C18 C10 120.5(7) . . ?
C20 C19 C18 117.4(7) . . ?
C20 C19 H19 121.3 . . ?
C18 C19 H19 121.3 . . ?
C21 C20 C19 119.3(7) . . ?
C21 C20 H20 120.4 . . ?
C19 C20 H20 120.4 . . ?
C22 C21 C20 120.0(7) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
N1 C22 C21 122.0(7) . . ?
N1 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
N4 C23 Cu2 172.7(7) . . ?
N5 C24 Cu3 174.2(7) . 1_455 ?
N6 C25 Cu1 169.2(8) . . ?

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
C25 Cu1 Cu2 C23 -92.9(3) . . . . ?
N5 Cu1 Cu2 C23 136.8(4) . . . . ?
N1 Cu1 Cu2 C23 47.9(3) . . . . ?
C25 Cu1 Cu2 N3 72.1(3) . . . . ?
N5 Cu1 Cu2 N3 -58.2(4) . . . . ?
N1 Cu1 Cu2 N3 -147.1(2) . . . . ?
C25 Cu1 Cu2 N2 145.1(3) . . . . ?
N5 Cu1 Cu2 N2 14.9(3) . . . . ?
N1 Cu1 Cu2 N2 -74.1(3) . . . . ?
C25 Cu1 N1 C18 134.4(6) . . . . ?
N5 Cu1 N1 C18 -55.0(5) . . . . ?
Cu2 Cu1 N1 C18 79.4(5) . . . . ?
C25 Cu1 N1 C22 -54.2(7) . . . . ?
N5 Cu1 N1 C22 116.4(6) . . . . ?
Cu2 Cu1 N1 C22 -109.2(5) . . . . ?
C23 Cu2 N2 C11 143.5(5) . . . . ?
N3 Cu2 N2 C11 -9.3(5) . . . . ?
Cu1 Cu2 N2 C11 -119.5(5) . . . . ?
C23 Cu2 N2 C10 -24.7(7) . . . . ?
N3 Cu2 N2 C10 -177.5(6) . . . . ?
Cu1 Cu2 N2 C10 72.3(6) . . . . ?
C23 Cu2 N3 C17 42.8(9) . . . . ?
N2 Cu2 N3 C17 -176.0(7) . . . . ?
Cu1 Cu2 N3 C17 -112.8(7) . . . . ?
C23 Cu2 N3 C13 -134.6(6) . . . . ?
N2 Cu2 N3 C13 6.6(5) . . . . ?
Cu1 Cu2 N3 C13 69.8(5) . . . . ?
C24 Cu3 N4 C23 -103(4) 1_655 . . . ?
N6 Cu3 N4 C23 69(4) 2_745 . . . ?
C25 Cu1 N5 C24 -148(4) . . . . ?
N1 Cu1 N5 C24 41(4) . . . . ?
Cu2 Cu1 N5 C24 -37(4) . . . . ?
C7 C2 C3 C4 1.1(11) . . . . ?
C1 C2 C3 C4 -177.9(7) . . . . ?
C2 C3 C4 C5 -1.0(11) . . . . ?
C3 C4 C5 C6 0.9(11) . . . . ?
C3 C4 C5 C8 179.4(7) . . . . ?
C4 C5 C6 C7 -0.8(11) . . . . ?
C8 C5 C6 C7 -179.2(7) . . . . ?
C5 C6 C7 C2 0.9(12) . . . . ?
C3 C2 C7 C6 -1.0(11) . . . . ?
C1 C2 C7 C6 178.0(7) . . . . ?
C6 C5 C8 C9 -158.1(7) . . . . ?
C4 C5 C8 C9 23.6(11) . . . . ?
C6 C5 C8 C12 22.0(11) . . . . ?
C4 C5 C8 C12 -156.4(7) . . . . ?
C12 C8 C9 C10 1.5(10) . . . . ?
C5 C8 C9 C10 -178.4(7) . . . . ?
C11 N2 C10 C9 2.2(10) . . . . ?
Cu2 N2 C10 C9 169.8(5) . . . . ?
C11 N2 C10 C18 -178.6(6) . . . . ?
Cu2 N2 C10 C18 -11.1(9) . . . . ?
C8 C9 C10 N2 -2.7(11) . . . . ?
C8 C9 C10 C18 178.2(7) . . . . ?
C10 N2 C11 C12 -0.6(10) . . . . ?
Cu2 N2 C11 C12 -170.3(6) . . . . ?
C10 N2 C11 C13 179.9(6) . . . . ?
Cu2 N2 C11 C13 10.1(7) . . . . ?
N2 C11 C12 C8 -0.5(11) . . . . ?
C13 C11 C12 C8 179.0(6) . . . . ?
C9 C8 C12 C11 0.0(11) . . . . ?
C5 C8 C12 C11 180.0(7) . . . . ?
C17 N3 C13 C14 -1.4(11) . . . . ?
Cu2 N3 C13 C14 176.2(5) . . . . ?
C17 N3 C13 C11 179.2(7) . . . . ?
Cu2 N3 C13 C11 -3.2(8) . . . . ?
N2 C11 C13 N3 -5.1(9) . . . . ?
C12 C11 C13 N3 175.3(7) . . . . ?
N2 C11 C13 C14 175.5(7) . . . . ?
C12 C11 C13 C14 -4.1(11) . . . . ?
N3 C13 C14 C15 1.3(11) . . . . ?
C11 C13 C14 C15 -179.3(7) . . . . ?
C13 C14 C15 C16 -1.0(12) . . . . ?
C14 C15 C16 C17 0.7(13) . . . . ?
C13 N3 C17 C16 1.2(13) . . . . ?
Cu2 N3 C17 C16 -176.2(7) . . . . ?
C15 C16 C17 N3 -0.8(14) . . . . ?
C22 N1 C18 C19 -4.2(10) . . . . ?
Cu1 N1 C18 C19 167.5(5) . . . . ?
C22 N1 C18 C10 172.4(6) . . . . ?
Cu1 N1 C18 C10 -15.9(8) . . . . ?
N2 C10 C18 N1 -36.8(8) . . . . ?
C9 C10 C18 N1 142.4(7) . . . . ?
N2 C10 C18 C19 139.9(7) . . . . ?
C9 C10 C18 C19 -40.9(10) . . . . ?
N1 C18 C19 C20 2.6(11) . . . . ?
C10 C18 C19 C20 -173.9(7) . . . . ?
C18 C19 C20 C21 1.2(11) . . . . ?
C19 C20 C21 C22 -3.2(12) . . . . ?
C18 N1 C22 C21 2.0(10) . . . . ?
Cu1 N1 C22 C21 -169.6(6) . . . . ?
C20 C21 C22 N1 1.6(12) . . . . ?
Cu3 N4 C23 Cu2 -50(8) . . . . ?
N3 Cu2 C23 N4 104(5) . . . . ?
N2 Cu2 C23 N4 -26(5) . . . . ?
Cu1 Cu2 C23 N4 -101(5) . . . . ?
Cu1 N5 C24 Cu3 43(10) . . . 1_455 ?
Cu3 N6 C25 Cu1 10(6) 2_755 . . . ?
N5 Cu1 C25 N6 -32(4) . . . . ?
N1 Cu1 C25 N6 137(4) . . . . ?
Cu2 Cu1 C25 N6 -169(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.950
_diffrn_reflns_theta_full        22.00
_diffrn_measured_fraction_theta_full 0.950
_refine_diff_density_max         1.224
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.132


