# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s
_database_code_depnum_ccdc_archive 'CCDC 1059946'
_audit_update_record             
;
2015-04-16 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H15 Cu3 I3 N6'
_chemical_formula_weight         886.68

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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                   11.305(2)
_cell_length_b                   13.536(3)
_cell_length_c                   15.408(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 111.03(3)
_cell_angle_gamma                90.00
_cell_volume                     2200.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5045
_cell_measurement_theta_min      3.01
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1644
_exptl_absorpt_coefficient_mu    7.100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.149
_exptl_absorpt_correction_T_max  0.210
_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  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            20899
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.01
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5028
_reflns_number_gt                4570
_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 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)+(0.0359P)²+13.2884P] where P=(Fo²+2Fc²)/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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5028
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_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
C4 C 1.2903(4) 0.9165(3) 0.6325(3) 0.0155(8) Uani 1 1 d . . .
I2 I 0.68006(3) 1.09807(2) -0.00092(2) 0.01914(8) Uani 1 1 d . . .
I1 I 0.70075(3) 0.82070(2) 0.14502(2) 0.02099(8) Uani 1 1 d . . .
I3 I 0.91397(3) 0.84883(2) -0.02402(2) 0.01893(8) Uani 1 1 d . . .
Cu2 Cu 0.83749(6) 0.95709(5) 0.09531(4) 0.02399(14) Uani 1 1 d . . .
Cu3 Cu 0.88262(7) 1.04091(5) -0.05170(4) 0.02832(15) Uani 1 1 d . . .
Cu1 Cu 0.60435(8) 0.90756(6) -0.00864(5) 0.03946(19) Uani 1 1 d . . .
N2 N 0.3840(4) 0.8795(3) -0.2846(3) 0.0172(8) Uani 1 1 d . . .
N3 N 0.9397(4) 1.0127(3) 0.2201(3) 0.0205(8) Uani 1 1 d . . .
N6 N 0.6755(4) 1.0749(3) -0.3333(3) 0.0164(7) Uani 1 1 d . . .
N5 N 0.8059(4) 1.0777(3) -0.1864(3) 0.0192(8) Uani 1 1 d . . .
N4 N 1.0538(4) 1.0194(3) 0.3706(3) 0.0155(7) Uani 1 1 d . . .
N1 N 0.5191(4) 0.8729(3) -0.1398(3) 0.0221(8) Uani 1 1 d . . .
C15 C 0.7361(5) 1.1650(4) -0.3185(3) 0.0207(9) Uani 1 1 d . . .
H15 H 0.7249 1.2153 -0.3619 0.025 Uiso 1 1 calc R . .
C14 C 0.8146(4) 1.1659(3) -0.2291(3) 0.0179(9) Uani 1 1 d . . .
H14 H 0.8672 1.2182 -0.2001 0.021 Uiso 1 1 calc R . .
C3 C 0.4248(5) 0.9227(4) -0.1996(3) 0.0234(10) Uani 1 1 d . . .
H3 H 0.3905 0.9802 -0.1853 0.028 Uiso 1 1 calc R . .
C1 C 0.5413(5) 0.7946(3) -0.1899(3) 0.0209(9) Uani 1 1 d . . .
H1 H 0.6038 0.7469 -0.1658 0.025 Uiso 1 1 calc R . .
C11 C 0.9817(4) 0.9631(4) 0.2982(3) 0.0206(9) Uani 1 1 d . . .
H11 H 0.9641 0.8967 0.3034 0.025 Uiso 1 1 calc R . .
C13 C 0.7206(4) 1.0257(4) -0.2514(3) 0.0192(9) Uani 1 1 d . . .
H13 H 0.6946 0.9627 -0.2422 0.023 Uiso 1 1 calc R . .
C7 C 1.1265(4) 0.9856(4) 0.4618(3) 0.0171(9) Uani 1 1 d . . .
C6 C 1.1345(4) 0.8851(3) 0.4820(3) 0.0180(9) Uani 1 1 d . . .
H6 H 1.0850 0.8407 0.4377 0.022 Uiso 1 1 calc R . .
C18 C 0.5135(4) 1.1018(3) -0.4862(3) 0.0190(9) Uani 1 1 d . . .
H18 H 0.5227 1.1697 -0.4772 0.023 Uiso 1 1 calc R . .
C17 C 0.5733(4) 0.9366(3) -0.4320(3) 0.0191(9) Uani 1 1 d . . .
H17 H 0.6231 0.8939 -0.3861 0.023 Uiso 1 1 calc R . .
C2 C 0.4596(5) 0.7974(3) -0.2781(3) 0.0199(9) Uani 1 1 d . . .
H2 H 0.4548 0.7531 -0.3254 0.024 Uiso 1 1 calc R . .
C16 C 0.5864(4) 1.0366(4) -0.4182(3) 0.0168(9) Uani 1 1 d . . .
C10 C 1.0577(5) 1.1124(4) 0.3346(4) 0.0248(10) Uani 1 1 d . . .
H10 H 1.1004 1.1675 0.3669 0.030 Uiso 1 1 calc R . .
C8 C 1.1958(5) 1.0520(4) 0.5303(3) 0.0221(10) Uani 1 1 d . . .
H8 H 1.1870 1.1196 0.5191 0.027 Uiso 1 1 calc R . .
C12 C 0.9873(5) 1.1073(3) 0.2433(3) 0.0240(10) Uani 1 1 d . . .
H12 H 0.9727 1.1597 0.2018 0.029 Uiso 1 1 calc R . .
C9 C 1.2781(5) 1.0169(4) 0.6155(3) 0.0228(10) Uani 1 1 d . . .
H9 H 1.3250 1.0612 0.6610 0.027 Uiso 1 1 calc R . .
C5 C 1.2153(4) 0.8505(3) 0.5671(3) 0.0192(9) Uani 1 1 d . . .
H5 H 1.2193 0.7833 0.5804 0.023 Uiso 1 1 calc R . .


_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
C4 C9 1.382(7) . ?
C4 C5 1.385(6) . ?
C4 N2 1.426(6) 1_656 ?
I2 Cu2 2.6672(9) . ?
I2 Cu1 2.7062(10) . ?
I2 Cu3 2.7821(10) . ?
I1 Cu1 2.5148(10) . ?
I1 Cu2 2.6897(8) . ?
I3 Cu3 2.6366(9) 3_775 ?
I3 Cu3 2.6380(9) . ?
I3 Cu2 2.7234(8) . ?
Cu2 N3 2.001(4) . ?
Cu3 N5 2.004(4) . ?
Cu3 I3 2.6365(10) 3_775 ?
Cu3 Cu3 2.7883(16) 3_775 ?
Cu1 N1 1.959(4) . ?
N2 C3 1.355(6) . ?
N2 C2 1.383(6) . ?
N2 C4 1.426(6) 1_454 ?
N3 C11 1.310(6) . ?
N3 C12 1.385(6) . ?
N6 C13 1.354(6) . ?
N6 C15 1.377(6) . ?
N6 C16 1.431(6) . ?
N5 C13 1.318(6) . ?
N5 C14 1.383(6) . ?
N4 C11 1.355(6) . ?
N4 C10 1.383(6) . ?
N4 C7 1.426(6) . ?
N1 C3 1.317(6) . ?
N1 C1 1.386(6) . ?
C15 C14 1.346(7) . ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?
C3 H3 0.9300 . ?
C1 C2 1.342(7) . ?
C1 H1 0.9300 . ?
C11 H11 0.9300 . ?
C13 H13 0.9300 . ?
C7 C6 1.391(6) . ?
C7 C8 1.394(6) . ?
C6 C5 1.384(6) . ?
C6 H6 0.9300 . ?
C18 C17 1.391(6) 3_674 ?
C18 C16 1.392(6) . ?
C18 H18 0.9300 . ?
C17 C16 1.370(7) . ?
C17 C18 1.391(6) 3_674 ?
C17 H17 0.9300 . ?
C2 H2 0.9300 . ?
C10 C12 1.347(7) . ?
C10 H10 0.9300 . ?
C8 C9 1.392(7) . ?
C8 H8 0.9300 . ?
C12 H12 0.9300 . ?
C9 H9 0.9300 . ?
C5 H5 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
C9 C4 C5 120.2(4) . . ?
C9 C4 N2 120.5(4) . 1_656 ?
C5 C4 N2 119.2(4) . 1_656 ?
Cu2 I2 Cu1 58.68(3) . . ?
Cu2 I2 Cu3 60.33(2) . . ?
Cu1 I2 Cu3 90.11(3) . . ?
Cu1 I1 Cu2 60.67(3) . . ?
Cu3 I3 Cu3 63.82(3) 3_775 . ?
Cu3 I3 Cu2 80.47(3) 3_775 . ?
Cu3 I3 Cu2 61.44(2) . . ?
N3 Cu2 I2 107.76(12) . . ?
N3 Cu2 I1 100.21(12) . . ?
I2 Cu2 I1 108.20(3) . . ?
N3 Cu2 I3 129.60(12) . . ?
I2 Cu2 I3 108.65(3) . . ?
I1 Cu2 I3 100.20(3) . . ?
N5 Cu3 I3 107.59(12) . 3_775 ?
N5 Cu3 I3 113.31(12) . . ?
I3 Cu3 I3 116.18(3) 3_775 . ?
N5 Cu3 I2 97.35(12) . . ?
I3 Cu3 I2 113.17(3) 3_775 . ?
I3 Cu3 I2 107.76(3) . . ?
N5 Cu3 Cu3 131.30(13) . 3_775 ?
I3 Cu3 Cu3 58.11(3) 3_775 3_775 ?
I3 Cu3 Cu3 58.06(2) . 3_775 ?
I2 Cu3 Cu3 131.34(4) . 3_775 ?
N1 Cu1 I1 138.25(13) . . ?
N1 Cu1 I2 107.73(13) . . ?
I1 Cu1 I2 112.38(3) . . ?
C3 N2 C2 106.8(4) . . ?
C3 N2 C4 126.9(4) . 1_454 ?
C2 N2 C4 126.0(4) . 1_454 ?
C11 N3 C12 104.9(4) . . ?
C11 N3 Cu2 125.8(3) . . ?
C12 N3 Cu2 129.2(3) . . ?
C13 N6 C15 106.5(4) . . ?
C13 N6 C16 125.5(4) . . ?
C15 N6 C16 128.0(4) . . ?
C13 N5 C14 104.9(4) . . ?
C13 N5 Cu3 125.5(3) . . ?
C14 N5 Cu3 129.0(3) . . ?
C11 N4 C10 106.2(4) . . ?
C11 N4 C7 126.5(4) . . ?
C10 N4 C7 126.7(4) . . ?
C3 N1 C1 105.4(4) . . ?
C3 N1 Cu1 125.0(3) . . ?
C1 N1 Cu1 129.6(3) . . ?
C14 C15 N6 106.4(4) . . ?
C14 C15 H15 126.8 . . ?
N6 C15 H15 126.8 . . ?
C15 C14 N5 110.2(4) . . ?
C15 C14 H14 124.9 . . ?
N5 C14 H14 124.9 . . ?
N1 C3 N2 111.4(4) . . ?
N1 C3 H3 124.3 . . ?
N2 C3 H3 124.3 . . ?
C2 C1 N1 110.2(4) . . ?
C2 C1 H1 124.9 . . ?
N1 C1 H1 124.9 . . ?
N3 C11 N4 112.4(4) . . ?
N3 C11 H11 123.8 . . ?
N4 C11 H11 123.8 . . ?
N5 C13 N6 111.9(4) . . ?
N5 C13 H13 124.0 . . ?
N6 C13 H13 124.0 . . ?
C6 C7 C8 119.2(4) . . ?
C6 C7 N4 120.1(4) . . ?
C8 C7 N4 120.5(4) . . ?
C5 C6 C7 120.7(4) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C17 C18 C16 118.7(4) 3_674 . ?
C17 C18 H18 120.7 3_674 . ?
C16 C18 H18 120.7 . . ?
C16 C17 C18 120.8(4) . 3_674 ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 3_674 . ?
C1 C2 N2 106.2(4) . . ?
C1 C2 H2 126.9 . . ?
N2 C2 H2 126.9 . . ?
C17 C16 C18 120.5(4) . . ?
C17 C16 N6 120.0(4) . . ?
C18 C16 N6 119.4(4) . . ?
C12 C10 N4 106.2(4) . . ?
C12 C10 H10 126.9 . . ?
N4 C10 H10 126.9 . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C12 N3 110.3(4) . . ?
C10 C12 H12 124.9 . . ?
N3 C12 H12 124.9 . . ?
C4 C9 C8 120.1(4) . . ?
C4 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C6 C5 C4 119.6(4) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.595
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.195
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_s
_database_code_depnum_ccdc_archive 'CCDC 1059947'
_audit_update_record             
;
2015-04-16 deposited with the CCDC.
2015-05-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H28 Cu4 I4 N8 O0'
_chemical_formula_weight         1238.38

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'
I I -0.4742 1.8119 '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           Triclinic
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   8.9396(12)
_cell_length_b                   14.0865(19)
_cell_length_c                   14.727(2)
_cell_angle_alpha                92.344(2)
_cell_angle_beta                 97.653(2)
_cell_angle_gamma                90.604(2)
_cell_volume                     1836.2(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8017
_cell_measurement_theta_min      1.45
_cell_measurement_theta_max      27.00

_exptl_crystal_description       yellow
_exptl_crystal_colour            block
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.240
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160
_exptl_absorpt_coefficient_mu    5.679
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.1713
_exptl_absorpt_correction_T_max  0.2993
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13885
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.45
_diffrn_reflns_theta_max         27.00
_reflns_number_total             7032
_reflns_number_gt                5678
_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    SHELXP-97
_computing_publication_material  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)+(0.0551P)²+1.5327P] where P=(Fo²+2Fc²)/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     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7032
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0906
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_restrained_S_all      0.910
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001

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 0.39961(8) 0.81401(5) 0.18539(5) 0.05501(18) Uani 1 1 d . . .
Cu2 Cu 0.41667(9) 0.69732(6) 0.32737(5) 0.0622(2) Uani 1 1 d . . .
Cu3 Cu 0.16985(8) 0.69502(5) 0.20490(5) 0.05984(19) Uani 1 1 d . . .
Cu4 Cu 0.24020(9) 0.84748(5) 0.32269(5) 0.05943(19) Uani 1 1 d . . .
I1 I 0.11288(4) 0.86572(3) 0.13688(2) 0.04860(10) Uani 1 1 d . . .
I2 I 0.43188(4) 0.62210(3) 0.15939(2) 0.05194(11) Uani 1 1 d . . .
I3 I 0.53693(4) 0.88137(3) 0.34552(3) 0.06079(12) Uani 1 1 d . . .
I4 I 0.14522(4) 0.68726(3) 0.38838(2) 0.05422(11) Uani 1 1 d . . .
C1 C 0.6710(6) 0.8765(4) 0.0959(4) 0.0555(14) Uani 1 1 d . . .
H1A H 0.7391 0.8711 0.1489 0.067 Uiso 1 1 calc R . .
C2 C 0.4661(6) 0.8755(4) 0.0045(4) 0.0494(12) Uani 1 1 d . . .
H2A H 0.3647 0.8697 -0.0196 0.059 Uiso 1 1 calc R . .
C3 C 0.7079(6) 0.8989(5) 0.0142(4) 0.0633(16) Uani 1 1 d . . .
H3A H 0.8041 0.9123 0.0003 0.076 Uiso 1 1 calc R . .
C4 C 0.5601(8) 0.9094(4) -0.1439(4) 0.0596(15) Uani 1 1 d . . .
H4A H 0.6243 0.9618 -0.1567 0.071 Uiso 1 1 calc R . .
H4B H 0.4565 0.9253 -0.1657 0.071 Uiso 1 1 calc R . .
C5 C 0.6015(6) 0.8212(4) -0.1954(4) 0.0512(13) Uani 1 1 d . . .
C6 C 0.5556(11) 0.7339(5) -0.1769(7) 0.112(4) Uani 1 1 d . . .
H6A H 0.4986 0.7271 -0.1291 0.135 Uiso 1 1 calc R . .
C7 C 0.5909(11) 0.6536(5) -0.2271(6) 0.102(3) Uani 1 1 d . . .
H7A H 0.5572 0.5943 -0.2121 0.122 Uiso 1 1 calc R . .
C8 C 0.6715(7) 0.6597(4) -0.2960(4) 0.0528(13) Uani 1 1 d . . .
C9 C 0.7201(12) 0.7459(5) -0.3125(6) 0.114(4) Uani 1 1 d . . .
H9A H 0.7789 0.7520 -0.3595 0.137 Uiso 1 1 calc R . .
C10 C 0.6874(11) 0.8269(5) -0.2631(5) 0.104(3) Uani 1 1 d . . .
H10A H 0.7252 0.8856 -0.2768 0.125 Uiso 1 1 calc R . .
C11 C 0.7070(8) 0.5733(4) -0.3521(4) 0.0663(17) Uani 1 1 d . . .
H11A H 0.8121 0.5575 -0.3353 0.080 Uiso 1 1 calc R . .
H11B H 0.6457 0.5201 -0.3379 0.080 Uiso 1 1 calc R . .
C12 C 0.7787(8) 0.5804(6) -0.5109(5) 0.090(2) Uani 1 1 d . . .
H12A H 0.8783 0.5613 -0.4988 0.108 Uiso 1 1 calc R . .
C13 C 0.7076(9) 0.6062(6) -0.5917(5) 0.091(2) Uani 1 1 d . . .
H13A H 0.7509 0.6077 -0.6457 0.109 Uiso 1 1 calc R . .
C14 C 0.5520(7) 0.6170(4) -0.4975(4) 0.0584(14) Uani 1 1 d . . .
H14A H 0.4641 0.6275 -0.4714 0.070 Uiso 1 1 calc R . .
C15 C -0.1375(7) 0.6091(5) 0.1217(5) 0.0718(18) Uani 1 1 d . . .
H15A H -0.1902 0.6653 0.1269 0.086 Uiso 1 1 calc R . .
C16 C 0.0406(6) 0.5094(4) 0.1298(4) 0.0542(13) Uani 1 1 d . . .
H16A H 0.1349 0.4818 0.1410 0.065 Uiso 1 1 calc R . .
C17 C -0.1985(7) 0.5248(5) 0.0892(5) 0.0680(17) Uani 1 1 d . . .
H17A H -0.2994 0.5124 0.0671 0.082 Uiso 1 1 calc R . .
C18 C -0.0981(9) 0.3589(4) 0.0724(4) 0.0682(17) Uani 1 1 d . . .
H18A H -0.0077 0.3385 0.0478 0.082 Uiso 1 1 calc R . .
H18B H -0.1833 0.3465 0.0251 0.082 Uiso 1 1 calc R . .
C19 C -0.1179(7) 0.3013(4) 0.1536(4) 0.0527(13) Uani 1 1 d . . .
C20 C -0.1482(9) 0.3396(4) 0.2373(4) 0.076(2) Uani 1 1 d . . .
H20A H -0.1557 0.4051 0.2457 0.091 Uiso 1 1 calc R . .
C21 C -0.1674(9) 0.2806(4) 0.3094(4) 0.0729(19) Uani 1 1 d . . .
H21A H -0.1906 0.3074 0.3645 0.087 Uiso 1 1 calc R . .
C22 C -0.1527(7) 0.1840(4) 0.2999(4) 0.0553(14) Uani 1 1 d . . .
C23 C -0.1247(8) 0.1463(4) 0.2158(4) 0.0692(18) Uani 1 1 d . . .
H23A H -0.1182 0.0808 0.2071 0.083 Uiso 1 1 calc R . .
C24 C -0.1063(8) 0.2038(4) 0.1450(4) 0.0654(16) Uani 1 1 d . . .
H24A H -0.0853 0.1764 0.0897 0.079 Uiso 1 1 calc R . .
C25 C -0.1655(7) 0.1200(4) 0.3779(4) 0.0611(15) Uani 1 1 d . . .
H25A H -0.1827 0.1580 0.4319 0.073 Uiso 1 1 calc R . .
H25B H -0.2511 0.0769 0.3618 0.073 Uiso 1 1 calc R . .
C26 C 0.0013(7) -0.0188(4) 0.3588(4) 0.0544(14) Uani 1 1 d . . .
H26A H -0.0699 -0.0558 0.3207 0.065 Uiso 1 1 calc R . .
C27 C 0.2077(7) 0.0291(4) 0.4374(4) 0.0571(14) Uani 1 1 d . . .
H27A H 0.3081 0.0315 0.4642 0.068 Uiso 1 1 calc R . .
C28 C 0.1030(7) 0.0958(4) 0.4488(3) 0.0559(14) Uani 1 1 d . . .
H28A H 0.1183 0.1519 0.4845 0.067 Uiso 1 1 calc R . .
N8 N 0.1408(5) -0.0423(3) 0.3799(3) 0.0489(11) Uani 1 1 d . . .
N1 N 0.5174(5) 0.8626(3) 0.0899(3) 0.0467(10) Uani 1 1 d . . .
N4 N 0.5632(5) 0.6296(3) -0.5834(3) 0.0538(11) Uani 1 1 d . . .
N6 N -0.0861(5) 0.4619(3) 0.0944(3) 0.0551(12) Uani 1 1 d . . .
N2 N 0.5758(5) 0.8981(3) -0.0447(3) 0.0496(10) Uani 1 1 d . . .
N7 N -0.0285(6) 0.0657(3) 0.3984(3) 0.0557(12) Uani 1 1 d . . .
N3 N 0.6794(6) 0.5875(3) -0.4511(3) 0.0551(12) Uani 1 1 d . . .
N5 N 0.0157(5) 0.5990(3) 0.1464(3) 0.0529(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
Cu1 N1 2.003(4) . ?
Cu1 I3 2.6439(8) . ?
Cu1 Cu4 2.6543(10) . ?
Cu1 I1 2.6842(8) . ?
Cu1 Cu3 2.6897(10) . ?
Cu1 Cu2 2.7016(10) . ?
Cu1 I2 2.7385(9) . ?
Cu2 N4 2.006(4) 1_556 ?
Cu2 Cu4 2.6497(11) . ?
Cu2 Cu3 2.6564(11) . ?
Cu2 I2 2.6719(9) . ?
Cu2 I4 2.7018(9) . ?
Cu2 I3 2.7852(9) . ?
Cu3 N5 2.005(4) . ?
Cu3 I1 2.6705(9) . ?
Cu3 Cu4 2.7190(10) . ?
Cu3 I2 2.7210(9) . ?
Cu3 I4 2.7467(9) . ?
Cu4 N8 2.007(4) 1_565 ?
Cu4 I3 2.6646(9) . ?
Cu4 I4 2.6660(9) . ?
Cu4 I1 2.8430(9) . ?
C1 C3 1.339(8) . ?
C1 N1 1.375(7) . ?
C1 H1A 0.9300 . ?
C2 N1 1.301(7) . ?
C2 N2 1.339(7) . ?
C2 H2A 0.9300 . ?
C3 N2 1.369(7) . ?
C3 H3A 0.9300 . ?
C4 N2 1.464(7) . ?
C4 C5 1.505(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C10 1.341(8) . ?
C5 C6 1.341(8) . ?
C6 C7 1.388(10) . ?
C6 H6A 0.9300 . ?
C7 C8 1.325(9) . ?
C7 H7A 0.9300 . ?
C8 C9 1.328(9) . ?
C8 C11 1.503(8) . ?
C9 C10 1.384(9) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 N3 1.468(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N3 1.333(8) . ?
C12 C13 1.338(9) . ?
C12 H12A 0.9300 . ?
C13 N4 1.356(8) . ?
C13 H13A 0.9300 . ?
C14 N4 1.301(7) . ?
C14 N3 1.328(7) . ?
C14 H14A 0.9300 . ?
C15 C17 1.344(9) . ?
C15 N5 1.380(8) . ?
C15 H15A 0.9300 . ?
C16 N5 1.302(7) . ?
C16 N6 1.342(7) . ?
C16 H16A 0.9300 . ?
C17 N6 1.344(8) . ?
C17 H17A 0.9300 . ?
C18 N6 1.473(7) . ?
C18 C19 1.501(8) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.386(8) . ?
C19 C24 1.380(8) . ?
C20 C21 1.403(8) . ?
C20 H20A 0.9300 . ?
C21 C22 1.372(8) . ?
C21 H21A 0.9300 . ?
C22 C23 1.382(8) . ?
C22 C25 1.504(8) . ?
C23 C24 1.373(8) . ?
C23 H23A 0.9300 . ?
C24 H24A 0.9300 . ?
C25 N7 1.455(8) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 N8 1.294(7) . ?
C26 N7 1.349(7) . ?
C26 H26A 0.9300 . ?
C27 C28 1.354(8) . ?
C27 N8 1.368(7) . ?
C27 H27A 0.9300 . ?
C28 N7 1.358(8) . ?
C28 H28A 0.9300 . ?
N8 Cu4 2.007(4) 1_545 ?
N4 Cu2 2.006(4) 1_554 ?

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
N1 Cu1 I3 106.51(13) . . ?
N1 Cu1 Cu4 149.83(13) . . ?
I3 Cu1 Cu4 60.39(3) . . ?
N1 Cu1 I1 106.25(13) . . ?
I3 Cu1 I1 117.21(3) . . ?
Cu4 Cu1 I1 64.35(3) . . ?
N1 Cu1 Cu3 141.39(13) . . ?
I3 Cu1 Cu3 111.82(3) . . ?
Cu4 Cu1 Cu3 61.16(3) . . ?
I1 Cu1 Cu3 59.59(2) . . ?
N1 Cu1 Cu2 142.69(13) . . ?
I3 Cu1 Cu2 62.79(3) . . ?
Cu4 Cu1 Cu2 59.30(3) . . ?
I1 Cu1 Cu2 110.25(3) . . ?
Cu3 Cu1 Cu2 59.04(3) . . ?
N1 Cu1 I2 100.68(13) . . ?
I3 Cu1 I2 113.04(3) . . ?
Cu4 Cu1 I2 109.46(3) . . ?
I1 Cu1 I2 111.39(3) . . ?
Cu3 Cu1 I2 60.16(2) . . ?
Cu2 Cu1 I2 58.83(2) . . ?
N4 Cu2 Cu4 139.62(14) 1_556 . ?
N4 Cu2 Cu3 150.10(14) 1_556 . ?
Cu4 Cu2 Cu3 61.65(3) . . ?
N4 Cu2 I2 108.24(14) 1_556 . ?
Cu4 Cu2 I2 111.66(3) . . ?
Cu3 Cu2 I2 61.42(3) . . ?
N4 Cu2 I4 106.89(14) 1_556 . ?
Cu4 Cu2 I4 59.75(2) . . ?
Cu3 Cu2 I4 61.67(3) . . ?
I2 Cu2 I4 116.50(3) . . ?
N4 Cu2 Cu1 142.84(14) 1_556 . ?
Cu4 Cu2 Cu1 59.46(3) . . ?
Cu3 Cu2 Cu1 60.26(3) . . ?
I2 Cu2 Cu1 61.27(3) . . ?
I4 Cu2 Cu1 109.44(3) . . ?
N4 Cu2 I3 101.38(14) 1_556 . ?
Cu4 Cu2 I3 58.66(3) . . ?
Cu3 Cu2 I3 108.51(3) . . ?
I2 Cu2 I3 110.70(3) . . ?
I4 Cu2 I3 111.88(3) . . ?
Cu1 Cu2 I3 57.59(2) . . ?
N5 Cu3 Cu2 137.42(14) . . ?
N5 Cu3 I1 110.47(14) . . ?
Cu2 Cu3 I1 112.09(3) . . ?
N5 Cu3 Cu1 147.94(14) . . ?
Cu2 Cu3 Cu1 60.70(3) . . ?
I1 Cu3 Cu1 60.10(2) . . ?
N5 Cu3 Cu4 148.81(14) . . ?
Cu2 Cu3 Cu4 59.05(3) . . ?
I1 Cu3 Cu4 63.67(3) . . ?
Cu1 Cu3 Cu4 58.78(3) . . ?
N5 Cu3 I2 102.39(13) . . ?
Cu2 Cu3 I2 59.57(3) . . ?
I1 Cu3 I2 112.37(3) . . ?
Cu1 Cu3 I2 60.81(3) . . ?
Cu4 Cu3 I2 108.07(3) . . ?
N5 Cu3 I4 103.28(13) . . ?
Cu2 Cu3 I4 59.98(3) . . ?
I1 Cu3 I4 113.87(3) . . ?
Cu1 Cu3 I4 108.46(3) . . ?
Cu4 Cu3 I4 58.38(2) . . ?
I2 Cu3 I4 113.38(3) . . ?
N8 Cu4 Cu2 153.80(13) 1_565 . ?
N8 Cu4 Cu1 138.39(12) 1_565 . ?
Cu2 Cu4 Cu1 61.24(3) . . ?
N8 Cu4 I3 108.16(13) 1_565 . ?
Cu2 Cu4 I3 63.21(3) . . ?
Cu1 Cu4 I3 59.61(2) . . ?
N8 Cu4 I4 108.68(12) 1_565 . ?
Cu2 Cu4 I4 61.10(3) . . ?
Cu1 Cu4 I4 112.02(3) . . ?
I3 Cu4 I4 117.03(3) . . ?
N8 Cu4 Cu3 140.25(14) 1_565 . ?
Cu2 Cu4 Cu3 59.29(3) . . ?
Cu1 Cu4 Cu3 60.06(3) . . ?
I3 Cu4 Cu3 110.26(3) . . ?
I4 Cu4 Cu3 61.33(3) . . ?
N8 Cu4 I1 99.13(13) 1_565 . ?
Cu2 Cu4 I1 107.05(3) . . ?
Cu1 Cu4 I1 58.33(2) . . ?
I3 Cu4 I1 111.29(3) . . ?
I4 Cu4 I1 110.96(3) . . ?
Cu3 Cu4 I1 57.33(2) . . ?
Cu3 I1 Cu1 60.31(2) . . ?
Cu3 I1 Cu4 59.00(2) . . ?
Cu1 I1 Cu4 57.31(2) . . ?
Cu2 I2 Cu3 59.01(2) . . ?
Cu2 I2 Cu1 59.90(2) . . ?
Cu3 I2 Cu1 59.03(2) . . ?
Cu1 I3 Cu4 60.00(2) . . ?
Cu1 I3 Cu2 59.62(2) . . ?
Cu4 I3 Cu2 58.13(2) . . ?
Cu4 I4 Cu2 59.15(2) . . ?
Cu4 I4 Cu3 60.29(2) . . ?
Cu2 I4 Cu3 58.35(2) . . ?
C3 C1 N1 109.9(5) . . ?
C3 C1 H1A 125.0 . . ?
N1 C1 H1A 125.0 . . ?
N1 C2 N2 112.3(5) . . ?
N1 C2 H2A 123.8 . . ?
N2 C2 H2A 123.8 . . ?
C1 C3 N2 106.3(5) . . ?
C1 C3 H3A 126.8 . . ?
N2 C3 H3A 126.8 . . ?
N2 C4 C5 112.5(5) . . ?
N2 C4 H4A 109.1 . . ?
C5 C4 H4A 109.1 . . ?
N2 C4 H4B 109.1 . . ?
C5 C4 H4B 109.1 . . ?
H4A C4 H4B 107.8 . . ?
C10 C5 C6 116.8(6) . . ?
C10 C5 C4 120.6(5) . . ?
C6 C5 C4 122.7(5) . . ?
C5 C6 C7 121.8(7) . . ?
C5 C6 H6A 119.1 . . ?
C7 C6 H6A 119.1 . . ?
C8 C7 C6 121.4(6) . . ?
C8 C7 H7A 119.3 . . ?
C6 C7 H7A 119.3 . . ?
C7 C8 C9 116.6(6) . . ?
C7 C8 C11 121.7(6) . . ?
C9 C8 C11 121.7(6) . . ?
C8 C9 C10 123.1(7) . . ?
C8 C9 H9A 118.4 . . ?
C10 C9 H9A 118.4 . . ?
C5 C10 C9 120.2(6) . . ?
C5 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
N3 C11 C8 112.6(5) . . ?
N3 C11 H11A 109.1 . . ?
C8 C11 H11A 109.1 . . ?
N3 C11 H11B 109.1 . . ?
C8 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
N3 C12 C13 106.9(6) . . ?
N3 C12 H12A 126.5 . . ?
C13 C12 H12A 126.5 . . ?
N4 C13 C12 110.0(6) . . ?
N4 C13 H13A 125.0 . . ?
C12 C13 H13A 125.0 . . ?
N4 C14 N3 112.8(5) . . ?
N4 C14 H14A 123.6 . . ?
N3 C14 H14A 123.6 . . ?
C17 C15 N5 109.1(6) . . ?
C17 C15 H15A 125.5 . . ?
N5 C15 H15A 125.5 . . ?
N5 C16 N6 111.9(5) . . ?
N5 C16 H16A 124.0 . . ?
N6 C16 H16A 124.0 . . ?
N6 C17 C15 107.1(5) . . ?
N6 C17 H17A 126.4 . . ?
C15 C17 H17A 126.4 . . ?
N6 C18 C19 113.3(5) . . ?
N6 C18 H18A 108.9 . . ?
C19 C18 H18A 108.9 . . ?
N6 C18 H18B 108.9 . . ?
C19 C18 H18B 108.9 . . ?
H18A C18 H18B 107.7 . . ?
C20 C19 C24 117.4(5) . . ?
C20 C19 C18 124.2(5) . . ?
C24 C19 C18 118.4(5) . . ?
C19 C20 C21 120.6(6) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C22 C21 C20 121.0(6) . . ?
C22 C21 H21A 119.5 . . ?
C20 C21 H21A 119.5 . . ?
C21 C22 C23 117.9(5) . . ?
C21 C22 C25 121.8(5) . . ?
C23 C22 C25 120.3(5) . . ?
C22 C23 C24 121.2(6) . . ?
C22 C23 H23A 119.4 . . ?
C24 C23 H23A 119.4 . . ?
C23 C24 C19 121.9(6) . . ?
C23 C24 H24A 119.1 . . ?
C19 C24 H24A 119.1 . . ?
N7 C25 C22 110.6(5) . . ?
N7 C25 H25A 109.5 . . ?
C22 C25 H25A 109.5 . . ?
N7 C25 H25B 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
N8 C26 N7 112.0(5) . . ?
N8 C26 H26A 124.0 . . ?
N7 C26 H26A 124.0 . . ?
C28 C27 N8 108.4(5) . . ?
C28 C27 H27A 125.8 . . ?
N8 C27 H27A 125.8 . . ?
C27 C28 N7 107.4(5) . . ?
C27 C28 H28A 126.3 . . ?
N7 C28 H28A 126.3 . . ?
C26 N8 C27 106.4(5) . . ?
C26 N8 Cu4 125.1(4) . 1_545 ?
C27 N8 Cu4 127.9(4) . 1_545 ?
C2 N1 C1 105.0(4) . . ?
C2 N1 Cu1 126.4(4) . . ?
C1 N1 Cu1 128.0(4) . . ?
C14 N4 C13 104.0(5) . . ?
C14 N4 Cu2 126.6(4) . 1_554 ?
C13 N4 Cu2 127.9(4) . 1_554 ?
C17 N6 C16 106.8(5) . . ?
C17 N6 C18 127.5(5) . . ?
C16 N6 C18 125.5(6) . . ?
C2 N2 C3 106.4(5) . . ?
C2 N2 C4 126.7(5) . . ?
C3 N2 C4 126.6(5) . . ?
C26 N7 C28 105.8(5) . . ?
C26 N7 C25 126.2(5) . . ?
C28 N7 C25 127.1(5) . . ?
C14 N3 C12 106.2(5) . . ?
C14 N3 C11 126.2(5) . . ?
C12 N3 C11 127.4(5) . . ?
C16 N5 C15 105.0(5) . . ?
C16 N5 Cu3 125.5(4) . . ?
C15 N5 Cu3 129.3(4) . . ?

_diffrn_measured_fraction_theta_max 0.877
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.103
