# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1032259'
_audit_update_record             
;
2015-01-27 deposited with the CCDC.
2015-01-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H42 Cu5 N23, 6(H2O)'
_chemical_formula_sum            'C62 H54 Cu5 N23 O6'
_chemical_formula_weight         1534.98

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           'Tetragonal '
_symmetry_space_group_name_H-M   'P 42/n m c  '
_symmetry_space_group_name_Hall  '-P 4ac 2a '

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

_cell_length_a                   20.777(5)
_cell_length_b                   20.777(5)
_cell_length_c                   13.715(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     5921(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3120
_exptl_absorpt_coefficient_mu    1.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6764
_exptl_absorpt_correction_T_max  0.7325
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_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_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32580
_diffrn_reflns_av_R_equivalents  0.0528
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         24.99
_reflns_number_total             2754
_reflns_number_gt                2125
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       'SMART (Bruker, 1997)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg and Putz, 2008)'
_computing_publication_material  SHELXL-97

_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 > 2σ(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)+(0.0564P)²+86.8095P] 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         2754
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0944
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.1995
_refine_ls_wR_factor_gt          0.1875
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.001
_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
Cu1 Cu -0.2500 -0.2500 0.0385(3) 0.0832(9) Uani 1 4 d S . .
Cu2 Cu -0.2500 -0.02289(8) -0.05345(16) 0.0661(6) Uani 1 2 d S . .
Cu3 Cu 0.17661(4) -0.17661(4) -0.2500 0.0350(4) Uani 1 2 d S . .
C1 C -0.1146(3) -0.0116(4) -0.1088(7) 0.047(2) Uani 1 1 d . . .
H1 H -0.1119 -0.0563 -0.1056 0.057 Uiso 1 1 calc R . .
C2 C -0.1519(4) 0.0828(4) -0.1096(7) 0.053(2) Uani 1 1 d . . .
H2 H -0.1804 0.1173 -0.1076 0.063 Uiso 1 1 calc R . .
C3 C -0.0884(4) 0.0877(4) -0.1202(8) 0.060(3) Uani 1 1 d . . .
H3 H -0.0651 0.1257 -0.1262 0.073 Uiso 1 1 calc R . .
C4 C 0.0023(3) 0.0083(3) -0.1255(5) 0.0288(15) Uani 1 1 d . . .
C5 C 0.0495(3) 0.0547(4) -0.1319(6) 0.0385(18) Uani 1 1 d . . .
H5 H 0.0384 0.0980 -0.1324 0.046 Uiso 1 1 calc R . .
C6 C 0.1135(3) 0.0364(3) -0.1377(6) 0.0383(18) Uani 1 1 d . . .
H6 H 0.1452 0.0680 -0.1411 0.046 Uiso 1 1 calc R . .
C7 C 0.1314(3) -0.0279(3) -0.1385(5) 0.0269(14) Uani 1 1 d . . .
C8 C 0.0830(3) -0.0733(3) -0.1301(5) 0.0328(16) Uani 1 1 d . . .
H8 H 0.0937 -0.1167 -0.1286 0.039 Uiso 1 1 calc R . .
C9 C 0.0195(3) -0.0557(3) -0.1241(5) 0.0336(16) Uani 1 1 d . . .
H9 H -0.0121 -0.0872 -0.1190 0.040 Uiso 1 1 calc R . .
C10 C 0.1991(3) -0.0471(3) -0.1487(5) 0.0261(14) Uani 1 1 d . . .
C11 C -0.1111(7) -0.2308(8) 0.0627(14) 0.059(6) Uani 0.50 1 d P . .
H11 H -0.1125 -0.2091 0.0035 0.070 Uiso 0.50 1 calc PR . .
C12 C -0.1408(8) -0.241(9) 0.2055(13) 0.07(3) Uani 0.50 1 d P . .
H12 H -0.1661 -0.2394 0.2613 0.085 Uiso 0.50 1 calc PR . .
C13 C -0.0786(8) -0.2361(15) 0.2039(13) 0.060(10) Uani 0.50 1 d P . .
H13 H -0.0529 -0.2247 0.2566 0.072 Uiso 0.50 1 calc PR . .
C14 C 0.0074(5) -0.2500 0.0729(9) 0.038(2) Uani 1 2 d S . .
C15 C 0.0176(5) -0.2500 -0.0240(8) 0.038(2) Uani 1 2 d S . .
H15 H -0.0173 -0.2500 -0.0664 0.045 Uiso 1 2 calc SR . .
C16 C 0.0801(5) -0.2500 -0.0615(8) 0.037(2) Uani 1 2 d S . .
H16 H 0.0864 -0.2500 -0.1286 0.045 Uiso 1 2 calc SR . .
C17 C 0.1328(4) -0.2500 0.0003(8) 0.035(2) Uani 1 2 d S . .
C18 C 0.1208(5) -0.2500 0.1019(9) 0.044(3) Uani 1 2 d S . .
H18 H 0.1553 -0.2500 0.1450 0.053 Uiso 1 2 calc SR . .
C19 C 0.0591(5) -0.2500 0.1382(9) 0.043(3) Uani 1 2 d S . .
H19 H 0.0519 -0.2500 0.2051 0.052 Uiso 1 2 calc SR . .
C20 C 0.2000(4) -0.2500 -0.0372(7) 0.031(2) Uani 1 2 d S . .
C21 C -0.2500 -0.1125(6) -0.0397(11) 0.056(3) Uani 1 2 d S . .
N1 N -0.2500 -0.1640(8) -0.0269(11) 0.087(4) Uani 1 2 d S . .
N3 N -0.1682(3) 0.0208(3) -0.1023(5) 0.0445(16) Uani 1 1 d . . .
N4 N -0.0641(3) 0.0274(3) -0.1206(4) 0.0341(14) Uani 1 1 d . . .
N5 N 0.2170(2) -0.1027(2) -0.1894(4) 0.0236(11) Uani 1 1 d . . .
N6 N 0.2166(4) -0.2500 -0.1311(6) 0.0317(18) Uani 1 2 d S . .
N7 N -0.1627(5) -0.2500 0.1177(9) 0.088(5) Uani 1 2 d S . .
N8 N -0.0570(4) -0.2500 0.1123(7) 0.042(2) Uani 1 2 d S . .
N9 N 0.2500 -0.0107(4) -0.1219(6) 0.033(2) Uani 1 2 d S . .
N10 N 0.2500 -0.2500 0.0255(9) 0.040(3) Uani 1 4 d S . .
O1W O 0.2500 0.1187(6) -0.2050(9) 0.091(3) Uani 1 2 d S . .
H1WA H 0.2500 0.1383 -0.1506 0.109 Uiso 1 2 d SR . .
H1WB H 0.2500 0.0785 -0.1936 0.109 Uiso 1 2 d SR . .
O2W O -0.1143(5) -0.1672(5) -0.1358(8) 0.118(3) Uani 1 1 d . . .
H2WA H -0.1203 -0.1956 -0.1903 0.142 Uiso 1 1 d R . .
H2WB H -0.1558 -0.1539 -0.1126 0.142 Uiso 1 1 d R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 1.999(15) 2_445 ?
Cu1 N1 1.999(15) . ?
Cu1 N7 2.115(12) 2_445 ?
Cu1 N7 2.115(12) . ?
Cu2 C21 1.872(13) . ?
Cu2 N3 2.039(6) 11 ?
Cu2 N3 2.039(6) . ?
Cu3 N5 1.938(5) . ?
Cu3 N5 1.938(5) 5_554 ?
Cu3 N6 2.382(6) . ?
Cu3 N6 2.382(6) 5_554 ?
Cu3 Cu3 3.0495(18) 12 ?
Cu3 Cu3 3.0495(19) 11_655 ?
C1 N3 1.305(9) . ?
C1 N4 1.337(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.330(11) . ?
C2 N3 1.337(11) . ?
C2 H2 0.9300 . ?
C3 N4 1.350(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(9) . ?
C4 C9 1.378(10) . ?
C4 N4 1.438(8) . ?
C5 C6 1.386(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.388(9) . ?
C6 H6 0.9300 . ?
C7 C8 1.383(9) . ?
C7 C10 1.470(8) . ?
C8 C9 1.370(9) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 N5 1.335(8) . ?
C10 N9 1.351(8) . ?
C11 N7 1.369(19) . ?
C11 N8 1.373(18) . ?
C11 H11 0.9300 . ?
C12 N7 1.30(3) . ?
C12 C13 1.30(3) . ?
C12 H12 0.9300 . ?
C13 N8 1.36(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.346(15) . ?
C14 C19 1.398(15) . ?
C14 N8 1.443(13) . ?
C15 C16 1.396(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.384(15) . ?
C16 H16 0.9300 . ?
C17 C18 1.416(16) . ?
C17 C20 1.487(13) . ?
C18 C19 1.375(15) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 N6 1.333(13) . ?
C20 N10 1.349(13) . ?
C21 N1 1.084(17) . ?
N5 N5 1.370(9) 11_655 ?
N6 N6 1.388(15) 2_545 ?
N6 Cu3 2.382(6) 12 ?
N7 C12 1.30(3) 12 ?
N7 C11 1.369(19) 12 ?
N8 C13 1.36(2) 12 ?
N8 C11 1.373(18) 12 ?
N9 C10 1.351(8) 11_655 ?
N10 C20 1.349(13) 2_545 ?
O1W H1WA 0.8499 . ?
O1W H1WB 0.8501 . ?
O2W H2WA 0.9601 . ?
O2W H2WB 0.9599 . ?

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 N1 126.7(9) 2_445 . ?
N1 Cu1 N7 103.3(3) 2_445 2_445 ?
N1 Cu1 N7 103.3(3) . 2_445 ?
N1 Cu1 N7 103.3(3) 2_445 . ?
N1 Cu1 N7 103.3(3) . . ?
N7 Cu1 N7 118.2(7) 2_445 . ?
C21 Cu2 N3 118.4(2) . 11 ?
C21 Cu2 N3 118.4(2) . . ?
N3 Cu2 N3 112.8(4) 11 . ?
N5 Cu3 N5 150.6(3) . 5_554 ?
N5 Cu3 N6 93.6(2) . . ?
N5 Cu3 N6 107.0(2) 5_554 . ?
N5 Cu3 N6 107.0(2) . 5_554 ?
N5 Cu3 N6 93.6(2) 5_554 5_554 ?
N6 Cu3 N6 91.3(4) . 5_554 ?
N5 Cu3 Cu3 142.43(15) . 12 ?
N5 Cu3 Cu3 64.32(14) 5_554 12 ?
N6 Cu3 Cu3 50.20(13) . 12 ?
N6 Cu3 Cu3 69.59(17) 5_554 12 ?
N5 Cu3 Cu3 64.32(14) . 11_655 ?
N5 Cu3 Cu3 142.43(15) 5_554 11_655 ?
N6 Cu3 Cu3 69.59(17) . 11_655 ?
N6 Cu3 Cu3 50.20(13) 5_554 11_655 ?
Cu3 Cu3 Cu3 90.0 12 11_655 ?
N3 C1 N4 111.4(7) . . ?
N3 C1 H1 124.3 . . ?
N4 C1 H1 124.3 . . ?
C3 C2 N3 109.5(7) . . ?
C3 C2 H2 125.3 . . ?
N3 C2 H2 125.3 . . ?
C2 C3 N4 107.5(8) . . ?
C2 C3 H3 126.2 . . ?
N4 C3 H3 126.2 . . ?
C5 C4 C9 119.5(6) . . ?
C5 C4 N4 119.5(6) . . ?
C9 C4 N4 121.0(6) . . ?
C4 C5 C6 119.7(7) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C7 121.3(6) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C6 117.5(6) . . ?
C8 C7 C10 121.3(6) . . ?
C6 C7 C10 121.2(6) . . ?
C9 C8 C7 121.6(6) . . ?
C9 C8 H8 119.2 . . ?
C7 C8 H8 119.2 . . ?
C8 C9 C4 120.4(6) . . ?
C8 C9 H9 119.8 . . ?
C4 C9 H9 119.8 . . ?
N5 C10 N9 112.3(5) . . ?
N5 C10 C7 122.8(5) . . ?
N9 C10 C7 124.9(6) . . ?
N7 C11 N8 106.4(14) . . ?
N7 C11 H11 126.8 . . ?
N8 C11 H11 126.8 . . ?
N7 C12 C13 110.2(18) . . ?
N7 C12 H12 124.9 . . ?
C13 C12 H12 124.9 . . ?
C12 C13 N8 109(3) . . ?
C12 C13 H13 125.5 . . ?
N8 C13 H13 125.5 . . ?
C15 C14 C19 120.7(9) . . ?
C15 C14 N8 121.1(10) . . ?
C19 C14 N8 118.2(10) . . ?
C14 C15 C16 120.7(10) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C17 C16 C15 120.7(10) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 117.6(9) . . ?
C16 C17 C20 122.0(10) . . ?
C18 C17 C20 120.4(9) . . ?
C19 C18 C17 121.4(10) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C18 C19 C14 119.0(11) . . ?
C18 C19 H19 120.5 . . ?
C14 C19 H19 120.5 . . ?
N6 C20 N10 114.5(9) . . ?
N6 C20 C17 125.3(9) . . ?
N10 C20 C17 120.2(9) . . ?
N1 C21 Cu2 176.5(16) . . ?
C21 N1 Cu1 162.6(16) . . ?
C1 N3 C2 106.0(6) . . ?
C1 N3 Cu2 120.3(6) . . ?
C2 N3 Cu2 131.7(5) . . ?
C1 N4 C3 105.6(6) . . ?
C1 N4 C4 126.3(6) . . ?
C3 N4 C4 128.0(6) . . ?
C10 N5 N5 106.2(3) . 11_655 ?
C10 N5 Cu3 138.0(4) . . ?
N5 N5 Cu3 115.68(14) 11_655 . ?
C20 N6 N6 105.0(5) . 2_545 ?
C20 N6 Cu3 124.8(4) . 12 ?
N6 N6 Cu3 110.41(17) 2_545 12 ?
C20 N6 Cu3 124.8(4) . . ?
N6 N6 Cu3 110.41(17) 2_545 . ?
Cu3 N6 Cu3 79.6(3) 12 . ?
C12 N7 C12 16(10) . 12 ?
C12 N7 C11 101(3) . . ?
C12 N7 C11 106(3) 12 . ?
C12 N7 C11 106(3) . 12 ?
C12 N7 C11 101(3) 12 12 ?
C11 N7 C11 33.8(15) . 12 ?
C12 N7 Cu1 140.9(19) . . ?
C12 N7 Cu1 140.9(19) 12 . ?
C11 N7 Cu1 112.8(10) . . ?
C11 N7 Cu1 112.8(10) 12 . ?
C13 N8 C13 24(3) . 12 ?
C13 N8 C11 104.4(13) . 12 ?
C13 N8 C11 97.2(12) 12 12 ?
C13 N8 C11 97.2(12) . . ?
C13 N8 C11 104.4(13) 12 . ?
C11 N8 C11 33.7(15) 12 . ?
C13 N8 C14 130.5(11) . . ?
C13 N8 C14 130.5(11) 12 . ?
C11 N8 C14 125.0(11) 12 . ?
C11 N8 C14 125.0(11) . . ?
C10 N9 C10 103.0(7) . 11_655 ?
C20 N10 C20 100.8(12) . 2_545 ?
H1WA O1W H1WB 107.9 . . ?
H2WA O2W H2WB 108.6 . . ?

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
N3 C2 C3 N4 0.7(12) . . . . ?
C9 C4 C5 C6 0.5(12) . . . . ?
N4 C4 C5 C6 -179.3(7) . . . . ?
C4 C5 C6 C7 0.9(13) . . . . ?
C5 C6 C7 C8 -2.0(12) . . . . ?
C5 C6 C7 C10 177.5(7) . . . . ?
C6 C7 C8 C9 1.8(11) . . . . ?
C10 C7 C8 C9 -177.7(7) . . . . ?
C7 C8 C9 C4 -0.5(12) . . . . ?
C5 C4 C9 C8 -0.7(11) . . . . ?
N4 C4 C9 C8 179.1(7) . . . . ?
C8 C7 C10 N5 28.3(10) . . . . ?
C6 C7 C10 N5 -151.2(7) . . . . ?
C8 C7 C10 N9 -154.2(8) . . . . ?
C6 C7 C10 N9 26.3(12) . . . . ?
N7 C12 C13 N8 -8(15) . . . . ?
C19 C14 C15 C16 0.0 . . . . ?
N8 C14 C15 C16 180.0 . . . . ?
C14 C15 C16 C17 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C15 C16 C17 C20 180.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C20 C17 C18 C19 180.0 . . . . ?
C17 C18 C19 C14 0.0 . . . . ?
C15 C14 C19 C18 0.0 . . . . ?
N8 C14 C19 C18 180.0 . . . . ?
C16 C17 C20 N6 0.0 . . . . ?
C18 C17 C20 N6 180.0 . . . . ?
C16 C17 C20 N10 180.0 . . . . ?
C18 C17 C20 N10 0.0 . . . . ?
N3 Cu2 C21 N1 -108.7(3) 11 . . . ?
N3 Cu2 C21 N1 108.7(3) . . . . ?
Cu2 C21 N1 Cu1 0.000(19) . . . . ?
N1 Cu1 N1 C21 180.000(3) 2_445 . . . ?
N7 Cu1 N1 C21 61.9(3) 2_445 . . . ?
N7 Cu1 N1 C21 -61.9(3) . . . . ?
N4 C1 N3 C2 -0.3(11) . . . . ?
N4 C1 N3 Cu2 -166.0(5) . . . . ?
C3 C2 N3 C1 -0.2(11) . . . . ?
C3 C2 N3 Cu2 163.1(7) . . . . ?
C21 Cu2 N3 C1 -10.7(9) . . . . ?
N3 Cu2 N3 C1 -155.3(5) 11 . . . ?
C21 Cu2 N3 C2 -172.1(9) . . . . ?
N3 Cu2 N3 C2 43.3(10) 11 . . . ?
N3 C1 N4 C3 0.7(10) . . . . ?
N3 C1 N4 C4 176.7(7) . . . . ?
C2 C3 N4 C1 -0.8(11) . . . . ?
C2 C3 N4 C4 -176.7(8) . . . . ?
C5 C4 N4 C1 -176.0(8) . . . . ?
C9 C4 N4 C1 4.2(12) . . . . ?
C5 C4 N4 C3 -1.0(12) . . . . ?
C9 C4 N4 C3 179.2(9) . . . . ?
N9 C10 N5 N5 -0.1(7) . . . 11_655 ?
C7 C10 N5 N5 177.8(5) . . . 11_655 ?
N9 C10 N5 Cu3 -176.5(6) . . . . ?
C7 C10 N5 Cu3 1.3(11) . . . . ?
N5 Cu3 N5 C10 16.6(6) 5_554 . . . ?
N6 Cu3 N5 C10 -118.4(7) . . . . ?
N6 Cu3 N5 C10 149.1(7) 5_554 . . . ?
Cu3 Cu3 N5 C10 -132.4(6) 12 . . . ?
Cu3 Cu3 N5 C10 176.3(7) 11_655 . . . ?
N5 Cu3 N5 N5 -159.64(12) 5_554 . . 11_655 ?
N6 Cu3 N5 N5 65.3(2) . . . 11_655 ?
N6 Cu3 N5 N5 -27.1(2) 5_554 . . 11_655 ?
Cu3 Cu3 N5 N5 51.3(3) 12 . . 11_655 ?
Cu3 Cu3 N5 N5 0.0 11_655 . . 11_655 ?
N10 C20 N6 N6 0.0 . . . 2_545 ?
C17 C20 N6 N6 180.0 . . . 2_545 ?
N10 C20 N6 Cu3 128.8(4) . . . 12 ?
C17 C20 N6 Cu3 -51.2(4) . . . 12 ?
N10 C20 N6 Cu3 -128.8(4) . . . . ?
C17 C20 N6 Cu3 51.2(4) . . . . ?
N5 Cu3 N6 C20 65.7(6) . . . . ?
N5 Cu3 N6 C20 -93.0(6) 5_554 . . . ?
N6 Cu3 N6 C20 172.8(7) 5_554 . . . ?
Cu3 Cu3 N6 C20 -125.4(6) 12 . . . ?
Cu3 Cu3 N6 C20 126.6(6) 11_655 . . . ?
N5 Cu3 N6 N6 -60.88(16) . . . 2_545 ?
N5 Cu3 N6 N6 140.40(17) 5_554 . . 2_545 ?
N6 Cu3 N6 N6 46.26(12) 5_554 . . 2_545 ?
Cu3 Cu3 N6 N6 108.06(18) 12 . . 2_545 ?
Cu3 Cu3 N6 N6 0.0 11_655 . . 2_545 ?
N5 Cu3 N6 Cu3 -168.9(2) . . . 12 ?
N5 Cu3 N6 Cu3 32.3(3) 5_554 . . 12 ?
N6 Cu3 N6 Cu3 -61.80(13) 5_554 . . 12 ?
Cu3 Cu3 N6 Cu3 -108.06(18) 11_655 . . 12 ?
C13 C12 N7 C12 92(12) . . . 12 ?
C13 C12 N7 C11 -17(14) . . . . ?
C13 C12 N7 C11 18(15) . . . 12 ?
C13 C12 N7 Cu1 -168(2) . . . . ?
N8 C11 N7 C12 36(8) . . . . ?
N8 C11 N7 C12 20(9) . . . 12 ?
N8 C11 N7 C11 -66.0(11) . . . 12 ?
N8 C11 N7 Cu1 -163.4(7) . . . . ?
N1 Cu1 N7 C12 -126(13) 2_445 . . . ?
N1 Cu1 N7 C12 101(13) . . . . ?
N7 Cu1 N7 C12 -13(13) 2_445 . . . ?
N1 Cu1 N7 C12 -101(13) 2_445 . . 12 ?
N1 Cu1 N7 C12 126(13) . . . 12 ?
N7 Cu1 N7 C12 13(13) 2_445 . . 12 ?
N1 Cu1 N7 C11 85.1(9) 2_445 . . . ?
N1 Cu1 N7 C11 -48.3(9) . . . . ?
N7 Cu1 N7 C11 -161.6(8) 2_445 . . . ?
N1 Cu1 N7 C11 48.3(9) 2_445 . . 12 ?
N1 Cu1 N7 C11 -85.1(9) . . . 12 ?
N7 Cu1 N7 C11 161.6(8) 2_445 . . 12 ?
C12 C13 N8 C13 -80(9) . . . 12 ?
C12 C13 N8 C11 -5(9) . . . 12 ?
C12 C13 N8 C11 29(9) . . . . ?
C12 C13 N8 C14 179(9) . . . . ?
N7 C11 N8 C13 -39.1(17) . . . . ?
N7 C11 N8 C13 -15.4(18) . . . 12 ?
N7 C11 N8 C11 66.0(11) . . . 12 ?
N7 C11 N8 C14 168.3(6) . . . . ?
C15 C14 N8 C13 -163.9(17) . . . . ?
C19 C14 N8 C13 16.1(17) . . . . ?
C15 C14 N8 C13 163.9(17) . . . 12 ?
C19 C14 N8 C13 -16.1(17) . . . 12 ?
C15 C14 N8 C11 20.8(9) . . . 12 ?
C19 C14 N8 C11 -159.2(9) . . . 12 ?
C15 C14 N8 C11 -20.8(9) . . . . ?
C19 C14 N8 C11 159.2(9) . . . . ?
N5 C10 N9 C10 0.1(11) . . . 11_655 ?
C7 C10 N9 C10 -177.7(4) . . . 11_655 ?
N6 C20 N10 C20 0.0 . . . 2_545 ?
C17 C20 N10 C20 180.0 . . . 2_545 ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.945
_refine_diff_density_min         -2.441
_refine_diff_density_rms         0.160
