# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014


data_ic15114

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H32 Cl3 Cu N5 O16'
_chemical_formula_weight         756.39

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

loop_
_symmetry_equiv_pos_as_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                   34.2225(6)
_cell_length_b                   8.2604(2)
_cell_length_c                   21.3491(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.531(2)
_cell_angle_gamma                90.00
_cell_volume                     5933.6(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13754
_cell_measurement_theta_min      2.8074
_cell_measurement_theta_max      29.8021

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3112
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84574
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) 
(compiled May 16 2011,17:55:39) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'Oxford Diffraction Gemini A'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35656
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.81
_diffrn_reflns_theta_max         27.50
_reflns_number_total             6798
_reflns_number_gt                5774
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) 
(compiled May 16 2011,17:55:39) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_cell_refinement       
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) 
(compiled May 16 2011,17:55:39) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_reduction        
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) 
(compiled May 16 2011,17:55:39) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_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)+(0.0798P)²+26.0206P] 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         6798
_refine_ls_number_parameters     425
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1450
_refine_ls_wR_factor_gt          0.1367
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.028
_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 0.156649(10) -0.00517(4) 0.471005(16) 0.01686(11) Uani 1 1 d . . .
O1 O 0.10056(6) -0.0789(3) 0.39058(10) 0.0194(4) Uani 1 1 d . . .
N1 N 0.02467(8) -0.1313(3) 0.31344(11) 0.0211(5) Uani 1 1 d . . .
N2 N 0.11110(7) 0.0200(3) 0.52002(11) 0.0172(5) Uani 1 1 d . . .
N3 N 0.14400(7) 0.2206(3) 0.44448(11) 0.0187(5) Uani 1 1 d . . .
N4 N 0.16725(7) -0.2058(3) 0.52082(11) 0.0180(5) Uani 1 1 d . . .
N5 N 0.19278(8) -0.0520(3) 0.40979(13) 0.0245(5) Uani 1 1 d . . .
C1 C 0.00234(11) 0.0163(4) 0.28598(14) 0.0272(7) Uani 1 1 d . . .
H1A H 0.0169 0.1147 0.3035 0.033 Uiso 1 1 calc R . .
H1B H -0.0242 0.0180 0.2982 0.033 Uiso 1 1 calc R . .
C2 C 0.00327(10) -0.2816(4) 0.28606(14) 0.0247(6) Uani 1 1 d . . .
H2A H -0.0227 -0.2884 0.3000 0.030 Uiso 1 1 calc R . .
H2B H 0.0190 -0.3780 0.3025 0.030 Uiso 1 1 calc R . .
C3 C 0.03071(9) -0.1343(4) 0.38529(13) 0.0226(6) Uani 1 1 d . . .
H3A H 0.0351 -0.2472 0.4005 0.027 Uiso 1 1 calc R . .
H3B H 0.0065 -0.0932 0.3992 0.027 Uiso 1 1 calc R . .
C4 C 0.06644(8) -0.0300(3) 0.41476(13) 0.0182(5) Uani 1 1 d . . .
H4A H 0.0607 0.0875 0.4062 0.022 Uiso 1 1 calc R . .
C5 C 0.07474(8) -0.0638(4) 0.48588(13) 0.0191(5) Uani 1 1 d . . .
H5A H 0.0516 -0.0284 0.5043 0.023 Uiso 1 1 calc R . .
H5B H 0.0779 -0.1819 0.4928 0.023 Uiso 1 1 calc R . .
C6 C 0.10458(9) 0.1958(3) 0.52729(13) 0.0206(6) Uani 1 1 d . . .
H6A H 0.1208 0.2342 0.5677 0.025 Uiso 1 1 calc R . .
H6B H 0.0763 0.2157 0.5291 0.025 Uiso 1 1 calc R . .
C7 C 0.11572(8) 0.2888(4) 0.47233(13) 0.0198(6) Uani 1 1 d . . .
C8 C 0.09928(9) 0.4376(4) 0.45301(15) 0.0254(6) Uani 1 1 d . . .
H8A H 0.0789 0.4825 0.4724 0.030 Uiso 1 1 calc R . .
C9 C 0.11309(10) 0.5201(4) 0.40489(17) 0.0281(7) Uani 1 1 d . . .
H9A H 0.1022 0.6225 0.3909 0.034 Uiso 1 1 calc R . .
C10 C 0.14283(10) 0.4518(4) 0.37746(15) 0.0268(6) Uani 1 1 d . . .
H10A H 0.1530 0.5074 0.3449 0.032 Uiso 1 1 calc R . .
C11 C 0.15755(9) 0.3017(4) 0.39817(14) 0.0227(6) Uani 1 1 d . . .
H11A H 0.1778 0.2544 0.3792 0.027 Uiso 1 1 calc R . .
C12 C 0.12445(9) -0.0661(4) 0.58150(13) 0.0202(6) Uani 1 1 d . . .
H12A H 0.1011 -0.0972 0.6002 0.024 Uiso 1 1 calc R . .
H12B H 0.1415 0.0062 0.6119 0.024 Uiso 1 1 calc R . .
C13 C 0.14738(8) -0.2147(4) 0.56983(13) 0.0200(6) Uani 1 1 d . . .
C14 C 0.15004(9) -0.3506(4) 0.60843(14) 0.0248(6) Uani 1 1 d . . .
H14A H 0.1354 -0.3567 0.6421 0.030 Uiso 1 1 calc R . .
C15 C 0.17437(10) -0.4777(4) 0.59727(16) 0.0276(7) Uani 1 1 d . . .
H15A H 0.1767 -0.5714 0.6235 0.033 Uiso 1 1 calc R . .
C16 C 0.19504(9) -0.4669(4) 0.54780(15) 0.0249(6) Uani 1 1 d . . .
H16A H 0.2120 -0.5524 0.5397 0.030 Uiso 1 1 calc R . .
C17 C 0.19068(9) -0.3297(4) 0.51024(14) 0.0217(6) Uani 1 1 d . . .
H17A H 0.2047 -0.3227 0.4758 0.026 Uiso 1 1 calc R . .
C18 C 0.20881(9) -0.0845(4) 0.36932(15) 0.0248(6) Uani 1 1 d . . .
C19 C 0.22922(11) -0.1268(5) 0.31791(16) 0.0356(8) Uani 1 1 d . . .
H19A H 0.2449 -0.0341 0.3081 0.053 Uiso 1 1 calc R . .
H19B H 0.2097 -0.1560 0.2801 0.053 Uiso 1 1 calc R . .
H19C H 0.2469 -0.2190 0.3308 0.053 Uiso 1 1 calc R . .
Cl1 Cl 0.23310(2) 0.08434(9) 0.61671(4) 0.02875(18) Uani 1 1 d . . .
O2 O 0.20084(8) 0.1373(3) 0.56749(13) 0.0397(6) Uani 1 1 d . . .
O3 O 0.21692(9) -0.0132(4) 0.66174(14) 0.0454(7) Uani 1 1 d . . .
O4 O 0.25284(9) 0.2234(4) 0.64798(17) 0.0534(8) Uani 1 1 d . . .
O5 O 0.26023(9) -0.0123(4) 0.59004(17) 0.0540(8) Uani 1 1 d . . .
Cl2 Cl 0.01849(2) 0.67098(12) 0.57990(4) 0.0350(2) Uani 1 1 d . . .
O6 O -0.00669(10) 0.7736(5) 0.5374(2) 0.0710(11) Uani 1 1 d . . .
O7 O -0.00469(12) 0.5645(7) 0.6101(2) 0.0924(15) Uani 1 1 d . . .
O8 O 0.04360(12) 0.7649(6) 0.62727(19) 0.0856(14) Uani 1 1 d . . .
O9 O 0.04405(11) 0.5881(5) 0.54690(19) 0.0683(10) Uani 1 1 d . . .
Cl3 Cl 0.10979(3) 0.74471(12) 0.21357(4) 0.0420(2) Uani 1 1 d . . .
O10 O 0.08060(11) 0.8296(6) 0.16727(15) 0.0749(12) Uani 1 1 d . . .
O11 O 0.09333(9) 0.7211(4) 0.26992(12) 0.0430(7) Uani 1 1 d . . .
O12 O 0.14147(15) 0.8486(10) 0.2236(3) 0.151(3) Uani 1 1 d . . .
O13 O 0.1160(3) 0.5991(7) 0.1897(4) 0.205(5) Uani 1 1 d . . .
H2 H 0.0482(13) -0.134(5) 0.2997(19) 0.035(11) Uiso 1 1 d . . .
H1 H 0.1025(12) -0.023(5) 0.363(2) 0.026(10) Uiso 1 1 d . . .
O14 O 0.09397(12) 0.1009(4) 0.28756(13) 0.0447(7) Uani 1 1 d . . .
H11 H 0.1136(17) 0.104(7) 0.272(3) 0.063(18) Uiso 1 1 d D . .
H12 H 0.0853(15) 0.196(7) 0.283(2) 0.055(14) Uiso 1 1 d . . .
O15 O 0.05634(11) 0.3823(4) 0.25282(16) 0.0540(8) Uani 1 1 d D . .
H13 H 0.0730(19) 0.470(8) 0.255(3) 0.081 Uiso 1 1 d . . .
H16 H 0.0453(17) 0.372(8) 0.2154(13) 0.081 Uiso 1 1 d D . .
O16 O 0.1719(2) 1.1695(9) 0.2527(3) 0.122(2) Uani 1 1 d D . .
H17 H 0.181(3) 1.156(13) 0.218(3) 0.184 Uiso 1 1 d D . .
H18 H 0.1543(16) 1.248(6) 0.246(5) 0.184 Uiso 1 1 d 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 N4 1.967(2) . ?
Cu1 N3 1.974(2) . ?
Cu1 N5 1.994(3) . ?
Cu1 N2 2.041(2) . ?
Cu1 O1 2.408(2) . ?
O1 C4 1.419(3) . ?
N1 C1 1.500(4) . ?
N1 C2 1.504(4) . ?
N1 C3 1.510(4) . ?
N2 C6 1.482(4) . ?
N2 C12 1.489(4) . ?
N2 C5 1.492(4) . ?
N3 C11 1.345(4) . ?
N3 C7 1.348(4) . ?
N4 C17 1.345(4) . ?
N4 C13 1.350(4) . ?
N5 C18 1.137(4) . ?
C1 C1 1.515(6) 2 ?
C2 C2 1.515(6) 2 ?
C3 C4 1.534(4) . ?
C4 C5 1.519(4) . ?
C6 C7 1.509(4) . ?
C7 C8 1.383(4) . ?
C8 C9 1.386(5) . ?
C9 C10 1.384(5) . ?
C10 C11 1.380(4) . ?
C12 C13 1.502(4) . ?
C13 C14 1.385(4) . ?
C14 C15 1.387(5) . ?
C15 C16 1.377(5) . ?
C16 C17 1.380(4) . ?
C18 C19 1.447(4) . ?
Cl1 O5 1.420(3) . ?
Cl1 O4 1.434(3) . ?
Cl1 O3 1.441(3) . ?
Cl1 O2 1.446(3) . ?
Cl2 O9 1.398(3) . ?
Cl2 O6 1.414(3) . ?
Cl2 O7 1.417(4) . ?
Cl2 O8 1.430(4) . ?
Cl3 O13 1.339(5) . ?
Cl3 O12 1.368(5) . ?
Cl3 O11 1.432(3) . ?
Cl3 O10 1.451(4) . ?

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
N4 Cu1 N3 163.81(10) . . ?
N4 Cu1 N5 96.65(10) . . ?
N3 Cu1 N5 97.18(11) . . ?
N4 Cu1 N2 83.75(10) . . ?
N3 Cu1 N2 84.43(10) . . ?
N5 Cu1 N2 168.24(11) . . ?
N4 Cu1 O1 102.51(9) . . ?
N3 Cu1 O1 85.98(9) . . ?
N5 Cu1 O1 89.58(9) . . ?
N2 Cu1 O1 78.89(8) . . ?
C4 O1 Cu1 105.68(15) . . ?
C1 N1 C2 110.0(2) . . ?
C1 N1 C3 112.0(2) . . ?
C2 N1 C3 110.4(2) . . ?
C6 N2 C12 113.8(2) . . ?
C6 N2 C5 112.2(2) . . ?
C12 N2 C5 107.7(2) . . ?
C6 N2 Cu1 107.28(17) . . ?
C12 N2 Cu1 105.26(17) . . ?
C5 N2 Cu1 110.45(17) . . ?
C11 N3 C7 119.2(3) . . ?
C11 N3 Cu1 126.5(2) . . ?
C7 N3 Cu1 113.96(19) . . ?
C17 N4 C13 119.3(2) . . ?
C17 N4 Cu1 127.4(2) . . ?
C13 N4 Cu1 113.32(19) . . ?
C18 N5 Cu1 170.7(3) . . ?
N1 C1 C1 110.4(2) . 2 ?
N1 C2 C2 111.5(2) . 2 ?
N1 C3 C4 111.0(2) . . ?
O1 C4 C5 107.2(2) . . ?
O1 C4 C3 109.8(2) . . ?
C5 C4 C3 107.2(2) . . ?
N2 C5 C4 113.0(2) . . ?
N2 C6 C7 110.7(2) . . ?
N3 C7 C8 121.7(3) . . ?
N3 C7 C6 115.7(2) . . ?
C8 C7 C6 122.5(3) . . ?
C7 C8 C9 118.9(3) . . ?
C10 C9 C8 119.4(3) . . ?
C11 C10 C9 118.9(3) . . ?
N3 C11 C10 121.9(3) . . ?
N2 C12 C13 109.2(2) . . ?
N4 C13 C14 121.2(3) . . ?
N4 C13 C12 115.9(2) . . ?
C14 C13 C12 122.9(3) . . ?
C13 C14 C15 119.2(3) . . ?
C16 C15 C14 119.4(3) . . ?
C15 C16 C17 118.9(3) . . ?
N4 C17 C16 122.1(3) . . ?
N5 C18 C19 179.7(4) . . ?
O5 Cl1 O4 110.49(19) . . ?
O5 Cl1 O3 108.2(2) . . ?
O4 Cl1 O3 110.1(2) . . ?
O5 Cl1 O2 110.3(2) . . ?
O4 Cl1 O2 109.17(18) . . ?
O3 Cl1 O2 108.58(17) . . ?
O9 Cl2 O6 109.5(2) . . ?
O9 Cl2 O7 112.3(3) . . ?
O6 Cl2 O7 109.8(2) . . ?
O9 Cl2 O8 105.7(2) . . ?
O6 Cl2 O8 110.2(3) . . ?
O7 Cl2 O8 109.2(3) . . ?
O13 Cl3 O12 116.5(6) . . ?
O13 Cl3 O11 108.2(3) . . ?
O12 Cl3 O11 112.1(3) . . ?
O13 Cl3 O10 108.2(5) . . ?
O12 Cl3 O10 103.4(3) . . ?
O11 Cl3 O10 108.09(18) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.387
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.101
_database_code_depnum_ccdc_archive 'CCDC 976265'

data_ic14485

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H96 Cl6 Cu8 N23 O36'
_chemical_formula_weight         2724.86

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.8818(2)
_cell_length_b                   14.6633(2)
_cell_length_c                   15.9762(2)
_cell_angle_alpha                72.1590(10)
_cell_angle_beta                 79.4310(10)
_cell_angle_gamma                75.6160(10)
_cell_volume                     2763.66(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    32314
_cell_measurement_theta_min      2.8814
_cell_measurement_theta_max      30.1912

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1383
_exptl_absorpt_coefficient_mu    1.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78770
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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  'Oxford Diffraction Gemini A'
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            64807
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0302
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.89
_diffrn_reflns_theta_max         27.50
_reflns_number_total             12671
_reflns_number_gt                9288
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_cell_refinement       
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_reduction        
; 
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_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)+(0.1752P)²+3.1509P] 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         12671
_refine_ls_number_parameters     745
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0941
_refine_ls_R_factor_gt           0.0732
_refine_ls_wR_factor_ref         0.2539
_refine_ls_wR_factor_gt          0.2365
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.031
_refine_ls_shift/su_mean         0.002

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 -0.22025(6) 1.12358(4) 1.10849(4) 0.0368(2) Uani 1 1 d . . .
Cu2 Cu -0.09450(5) 0.92670(4) 1.19757(4) 0.02466(17) Uani 1 1 d . . .
Cu3 Cu -0.38803(6) 1.23674(5) 1.25294(5) 0.0439(2) Uani 1 1 d . . .
Cu4 Cu -0.14440(5) 0.85616(4) 1.42013(4) 0.02948(18) Uani 1 1 d . . .
O1 O -0.2876(4) 1.2381(3) 1.1447(3) 0.0641(16) Uani 1 1 d . . .
O2 O -0.0456(3) 0.8613(2) 1.3101(2) 0.0282(7) Uani 1 1 d . . .
O3 O -0.1319(3) 1.0082(2) 1.0842(2) 0.0276(7) Uani 1 1 d . . .
O4 O -0.2017(3) 1.0374(2) 1.2368(2) 0.0298(8) Uani 1 1 d . . .
O5 O -0.3540(4) 1.1010(3) 1.3116(3) 0.0493(12) Uani 1 1 d . . .
O6 O -0.2501(3) 0.9711(3) 1.3800(3) 0.0419(10) Uani 1 1 d . . .
N1 N -0.2121(4) 1.2211(3) 0.9811(3) 0.0401(12) Uani 1 1 d . . .
N2 N -0.4296(4) 1.3817(3) 1.1964(3) 0.0448(13) Uani 1 1 d . . .
N3 N -0.5501(5) 1.2469(4) 1.2610(3) 0.0469(13) Uani 1 1 d . . .
N4 N -0.3436(4) 1.2859(4) 1.3466(4) 0.0461(13) Uani 1 1 d . . .
N5 N 0.0332(3) 0.8324(3) 1.1520(3) 0.0276(9) Uani 1 1 d . . .
N6 N -0.0412(3) 0.7316(3) 1.4707(3) 0.0310(9) Uani 1 1 d . . .
N7 N -0.0998(4) 0.8958(3) 1.5210(3) 0.0380(11) Uani 1 1 d . . .
N8 N -0.2502(3) 0.7607(3) 1.4557(3) 0.0325(9) Uani 1 1 d . . .
C1 C -0.1131(5) 1.2610(4) 0.9589(4) 0.0425(14) Uani 1 1 d . . .
H1A H -0.0974 1.2744 1.0118 0.051 Uiso 1 1 calc R . .
H1B H -0.1249 1.3237 0.9121 0.051 Uiso 1 1 calc R . .
C2 C -0.2288(5) 1.1855(5) 0.9068(4) 0.0418(14) Uani 1 1 d . . .
H2A H -0.2521 1.2428 0.8571 0.050 Uiso 1 1 calc R . .
H2B H -0.2877 1.1485 0.9274 0.050 Uiso 1 1 calc R . .
C3 C -0.3072(6) 1.3010(5) 0.9928(4) 0.061(2) Uani 1 1 d . . .
H3A H -0.3045 1.3596 0.9417 0.073 Uiso 1 1 calc R . .
H3B H -0.3748 1.2791 0.9954 0.073 Uiso 1 1 calc R . .
C4 C -0.3058(6) 1.3261(4) 1.0760(4) 0.061(2) Uani 1 1 d . . .
H4A H -0.2466 1.3621 1.0683 0.073 Uiso 1 1 calc R . .
C5 C -0.4153(6) 1.3900(4) 1.1009(4) 0.056(2) Uani 1 1 d . . .
H5A H -0.4174 1.4592 1.0666 0.067 Uiso 1 1 calc R . .
H5B H -0.4747 1.3682 1.0860 0.067 Uiso 1 1 calc R . .
C6 C -0.5425(5) 1.4165(4) 1.2289(4) 0.0435(14) Uani 1 1 d . . .
H6A H -0.5737 1.4773 1.1856 0.052 Uiso 1 1 calc R . .
H6B H -0.5455 1.4318 1.2856 0.052 Uiso 1 1 calc R . .
C7 C -0.6074(5) 1.3407(4) 1.2423(4) 0.0415(13) Uani 1 1 d . . .
C8 C -0.7180(6) 1.3630(5) 1.2380(4) 0.0480(15) Uani 1 1 d . . .
H8A H -0.7567 1.4289 1.2248 0.058 Uiso 1 1 calc R . .
C9 C -0.7697(6) 1.2870(6) 1.2533(5) 0.0583(18) Uani 1 1 d . . .
H9A H -0.8455 1.3005 1.2517 0.070 Uiso 1 1 calc R . .
C10 C -0.7136(7) 1.1929(6) 1.2707(5) 0.0601(19) Uani 1 1 d . . .
H10A H -0.7492 1.1406 1.2794 0.072 Uiso 1 1 calc R . .
C11 C -0.6032(7) 1.1741(5) 1.2756(5) 0.0576(19) Uani 1 1 d . . .
H11A H -0.5643 1.1082 1.2896 0.069 Uiso 1 1 calc R . .
C12 C -0.3567(5) 1.4302(4) 1.2242(5) 0.0546(18) Uani 1 1 d . . .
H12A H -0.2862 1.4249 1.1869 0.065 Uiso 1 1 calc R . .
H12B H -0.3893 1.5006 1.2163 0.065 Uiso 1 1 calc R . .
C13 C -0.3407(5) 1.3811(5) 1.3197(5) 0.0478(15) Uani 1 1 d . . .
C14 C -0.3223(5) 1.4283(5) 1.3765(7) 0.063(2) Uani 1 1 d . . .
H14A H -0.3198 1.4958 1.3562 0.075 Uiso 1 1 calc R . .
C15 C -0.3077(6) 1.3770(6) 1.4618(7) 0.068(2) Uani 1 1 d . . .
H15A H -0.2949 1.4088 1.5015 0.082 Uiso 1 1 calc R . .
C16 C -0.3117(5) 1.2780(6) 1.4910(6) 0.0565(18) Uani 1 1 d . . .
H16A H -0.3023 1.2412 1.5505 0.068 Uiso 1 1 calc R . .
C17 C -0.3296(5) 1.2355(5) 1.4305(4) 0.0484(15) Uani 1 1 d . . .
H17A H -0.3321 1.1680 1.4490 0.058 Uiso 1 1 calc R . .
C18 C 0.1290(4) 0.8795(4) 1.1268(3) 0.0312(11) Uani 1 1 d . . .
H18A H 0.1439 0.8949 1.1790 0.037 Uiso 1 1 calc R . .
H18B H 0.1122 0.9418 1.0803 0.037 Uiso 1 1 calc R . .
C19 C 0.0175(4) 0.8086(4) 1.0726(3) 0.0331(11) Uani 1 1 d . . .
H19A H 0.0034 0.8698 1.0244 0.040 Uiso 1 1 calc R . .
H19B H -0.0470 0.7790 1.0860 0.040 Uiso 1 1 calc R . .
C20 C 0.0438(4) 0.7442(4) 1.2303(3) 0.0333(11) Uani 1 1 d . . .
H20A H 0.1143 0.6997 1.2224 0.040 Uiso 1 1 calc R . .
H20B H -0.0140 0.7084 1.2357 0.040 Uiso 1 1 calc R . .
C21 C 0.0354(4) 0.7763(4) 1.3134(3) 0.0310(11) Uani 1 1 d . . .
H21A H 0.1061 0.7900 1.3181 0.037 Uiso 1 1 calc R . .
C22 C 0.0074(4) 0.6925(4) 1.3936(3) 0.0338(11) Uani 1 1 d . . .
H22A H -0.0442 0.6613 1.3789 0.041 Uiso 1 1 calc R . .
H22B H 0.0735 0.6423 1.4086 0.041 Uiso 1 1 calc R . .
C23 C 0.0386(5) 0.7546(5) 1.5127(4) 0.0418(13) Uani 1 1 d . . .
H23A H 0.0980 0.7755 1.4673 0.050 Uiso 1 1 calc R . .
H23B H 0.0699 0.6953 1.5574 0.050 Uiso 1 1 calc R . .
C24 C -0.0137(5) 0.8346(5) 1.5562(4) 0.0433(14) Uani 1 1 d . . .
C25 C 0.0279(6) 0.8483(6) 1.6249(5) 0.0555(18) Uani 1 1 d . . .
H25A H 0.0892 0.8036 1.6491 0.067 Uiso 1 1 calc R . .
C26 C -0.0203(7) 0.9268(6) 1.6571(5) 0.063(2) Uani 1 1 d . . .
H26A H 0.0066 0.9369 1.7044 0.075 Uiso 1 1 calc R . .
C27 C -0.1080(7) 0.9906(6) 1.6205(5) 0.061(2) Uani 1 1 d . . .
H27A H -0.1416 1.0463 1.6413 0.073 Uiso 1 1 calc R . .
C28 C -0.1470(7) 0.9734(5) 1.5536(4) 0.0517(17) Uani 1 1 d . . .
H28A H -0.2087 1.0172 1.5294 0.062 Uiso 1 1 calc R . .
C29 C -0.1041(4) 0.6634(4) 1.5375(3) 0.0348(11) Uani 1 1 d . . .
H29A H -0.1142 0.6778 1.5955 0.042 Uiso 1 1 calc R . .
H29B H -0.0636 0.5951 1.5447 0.042 Uiso 1 1 calc R . .
C30 C -0.2127(4) 0.6743(4) 1.5088(4) 0.0332(11) Uani 1 1 d . . .
C31 C -0.2710(5) 0.6005(5) 1.5391(5) 0.0471(15) Uani 1 1 d . . .
H31A H -0.2435 0.5395 1.5786 0.057 Uiso 1 1 calc R . .
C32 C -0.3699(6) 0.6187(5) 1.5099(6) 0.0587(19) Uani 1 1 d . . .
H32A H -0.4127 0.5702 1.5307 0.070 Uiso 1 1 calc R . .
C33 C -0.4080(5) 0.7066(6) 1.4506(6) 0.061(2) Uani 1 1 d . . .
H33A H -0.4744 0.7179 1.4276 0.074 Uiso 1 1 calc R . .
C34 C -0.3464(5) 0.7777(5) 1.4260(5) 0.0438(14) Uani 1 1 d . . .
H34A H -0.3725 0.8397 1.3872 0.053 Uiso 1 1 calc R . .
N10 N -0.3833(6) 1.0796(9) 1.1022(6) 0.110(3) Uani 1 1 d DU . .
C35 C -0.4610(11) 1.1273(14) 1.0763(11) 0.147(5) Uani 1 1 d DU . .
C36 C -0.5642(13) 1.1687(16) 1.0365(14) 0.186(7) Uani 1 1 d DU . .
H36A H -0.6025 1.2264 1.0564 0.279 Uiso 1 1 calc R . .
H36B H -0.6092 1.1194 1.0549 0.279 Uiso 1 1 calc R . .
H36C H -0.5490 1.1876 0.9718 0.279 Uiso 1 1 calc R . .
N11 N -0.2229(5) 0.8268(4) 1.2127(4) 0.0492(13) Uani 1 1 d DU . .
C37 C -0.2624(6) 0.7758(5) 1.1957(6) 0.0577(17) Uani 1 1 d DU . .
C38 C -0.3112(9) 0.7060(8) 1.1751(10) 0.106(3) Uani 1 1 d DU . .
H38A H -0.2572 0.6458 1.1746 0.158 Uiso 1 1 calc R . .
H38B H -0.3372 0.7349 1.1168 0.158 Uiso 1 1 calc R . .
H38C H -0.3719 0.6907 1.2201 0.158 Uiso 1 1 calc R . .
C39 C -0.2681(4) 1.0369(3) 1.3100(3) 0.0296(10) Uani 1 1 d . . .
Cl1 Cl 0.04686(16) 1.50184(12) 0.73717(13) 0.0602(5) Uani 1 1 d . . .
O7 O 0.0444(6) 1.6040(4) 0.7181(4) 0.0802(18) Uani 1 1 d . . .
O8 O 0.1085(6) 1.4675(6) 0.6667(6) 0.100(2) Uani 1 1 d . . .
O9 O -0.0606(6) 1.4892(5) 0.7357(7) 0.121(3) Uani 1 1 d . . .
O10 O 0.0862(14) 1.4480(7) 0.8145(7) 0.190(7) Uani 1 1 d . . .
Cl2 Cl 0.61661(15) 0.34893(11) 0.71393(13) 0.0545(4) Uani 1 1 d . . .
O11 O 0.5595(4) 0.3433(4) 0.8018(4) 0.0667(15) Uani 1 1 d . . .
O12 O 0.7023(4) 0.3955(5) 0.7055(4) 0.0716(15) Uani 1 1 d . . .
O13 O 0.5459(6) 0.4059(5) 0.6495(5) 0.094(2) Uani 1 1 d . . .
O14 O 0.6629(9) 0.2535(5) 0.7024(6) 0.119(3) Uani 1 1 d . . .
Cl3 Cl -0.8389(3) 1.1282(2) 1.09971(18) 0.1015(10) Uani 1 1 d . . .
O15 O -0.9588(7) 1.1173(7) 1.1241(6) 0.113(3) Uani 1 1 d . . .
O16 O -0.7939(7) 1.0962(7) 1.0190(5) 0.107(3) Uani 1 1 d . . .
O17 O -0.8253(19) 1.2207(10) 1.0874(9) 0.243(10) Uani 1 1 d . . .
O18 O -0.7780(7) 1.0568(7) 1.1680(6) 0.115(3) Uani 1 1 d . . .
N12 N -0.3370(14) 0.5970(10) 1.9881(9) 0.073(4) Uani 0.50 1 d PDU A 1
C40 C -0.2518(13) 0.5695(10) 1.9828(8) 0.050(3) Uani 0.50 1 d PDU A 1
C41 C -0.1408(14) 0.5488(12) 1.9742(10) 0.064(4) Uani 0.50 1 d PDU A 1
N12' N -0.5870(18) 0.9223(12) 1.3468(16) 0.097(5) Uani 0.50 1 d PDU B 2
C40' C -0.5764(18) 0.9160(12) 1.2797(14) 0.078(5) Uani 0.50 1 d PDU B 2
C41' C -0.5359(19) 0.9232(13) 1.1912(12) 0.092(6) Uani 0.50 1 d PDU B 2
N13 N -0.5871(13) 0.9428(11) 1.4025(12) 0.073(5) Uani 0.50 1 d P C -1
C42 C -0.5480(12) 0.9689(10) 1.4444(10) 0.048(3) Uani 0.50 1 d P C -1
C43 C -0.5000 1.0000 1.5000 0.071(3) Uani 1 2 d S . .


_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 O1 1.896(4) . ?
Cu1 O3 1.896(3) . ?
Cu1 O4 2.073(3) . ?
Cu1 N1 2.100(4) . ?
Cu1 N10 2.372(9) . ?
Cu1 Cu2 2.9981(8) . ?
Cu2 O2 1.899(3) . ?
Cu2 O3 1.910(3) . ?
Cu2 O4 2.031(3) . ?
Cu2 N5 2.048(4) . ?
Cu2 N11 2.405(5) . ?
Cu3 O5 1.900(4) . ?
Cu3 O1 1.959(4) . ?
Cu3 N2 2.014(5) . ?
Cu3 N3 2.039(6) . ?
Cu3 N4 2.066(6) . ?
Cu4 O6 1.903(4) . ?
Cu4 O2 1.965(3) . ?
Cu4 N6 2.010(4) . ?
Cu4 N8 2.078(4) . ?
Cu4 N7 2.084(5) . ?
O1 C4 1.414(7) . ?
O2 C21 1.407(6) . ?
O4 C39 1.317(6) . ?
O5 C39 1.263(6) . ?
O6 C39 1.248(6) . ?
N1 C1 1.474(8) . ?
N1 C3 1.499(7) . ?
N1 C2 1.502(9) . ?
N2 C6 1.470(7) . ?
N2 C5 1.475(9) . ?
N2 C12 1.504(10) . ?
N3 C11 1.347(9) . ?
N3 C7 1.360(7) . ?
N4 C13 1.337(8) . ?
N4 C17 1.338(9) . ?
N5 C19 1.474(7) . ?
N5 C18 1.493(7) . ?
N5 C20 1.497(6) . ?
N6 C23 1.479(7) . ?
N6 C22 1.485(7) . ?
N6 C29 1.492(6) . ?
N7 C24 1.333(8) . ?
N7 C28 1.357(9) . ?
N8 C30 1.321(7) . ?
N8 C34 1.347(8) . ?
C1 C19 1.508(7) 2_577 ?
C2 C18 1.517(7) 2_577 ?
C3 C4 1.489(11) . ?
C4 C5 1.546(8) . ?
C6 C7 1.493(9) . ?
C7 C8 1.390(9) . ?
C8 C9 1.373(11) . ?
C9 C10 1.360(11) . ?
C10 C11 1.392(12) . ?
C12 C13 1.503(10) . ?
C13 C14 1.379(12) . ?
C14 C15 1.363(13) . ?
C15 C16 1.393(11) . ?
C16 C17 1.378(11) . ?
C18 C2 1.517(7) 2_577 ?
C19 C1 1.508(7) 2_577 ?
C20 C21 1.517(8) . ?
C21 C22 1.539(7) . ?
C23 C24 1.499(10) . ?
C24 C25 1.392(9) . ?
C25 C26 1.365(12) . ?
C26 C27 1.370(12) . ?
C27 C28 1.372(10) . ?
C29 C30 1.507(8) . ?
C30 C31 1.386(8) . ?
C31 C32 1.373(11) . ?
C32 C33 1.381(12) . ?
C33 C34 1.385(9) . ?
N10 C35 1.135(13) . ?
C35 C36 1.489(16) . ?
N11 C37 1.121(9) . ?
C37 C38 1.467(11) . ?
Cl1 O10 1.356(8) . ?
Cl1 O8 1.404(7) . ?
Cl1 O7 1.428(6) . ?
Cl1 O9 1.447(9) . ?
Cl2 O12 1.403(6) . ?
Cl2 O13 1.424(5) . ?
Cl2 O14 1.432(6) . ?
Cl2 O11 1.449(7) . ?
Cl3 O17 1.361(11) . ?
Cl3 O18 1.451(9) . ?
Cl3 O16 1.477(9) . ?
Cl3 O15 1.556(10) . ?
N12 C40 1.068(18) . ?
C40 C41 1.38(2) . ?
N12' C40' 1.08(2) . ?
C40' C41' 1.40(2) . ?
N13 C42 1.11(2) . ?
C42 C43 1.403(17) . ?
C43 C42 1.403(17) 2_478 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 O3 169.3(2) . . ?
O1 Cu1 O4 93.57(16) . . ?
O3 Cu1 O4 80.39(14) . . ?
O1 Cu1 N1 84.10(18) . . ?
O3 Cu1 N1 100.05(16) . . ?
O4 Cu1 N1 168.43(19) . . ?
O1 Cu1 N10 95.5(4) . . ?
O3 Cu1 N10 93.9(3) . . ?
O4 Cu1 N10 95.1(2) . . ?
N1 Cu1 N10 96.5(3) . . ?
O1 Cu1 Cu2 134.26(15) . . ?
O3 Cu1 Cu2 38.20(10) . . ?
O4 Cu1 Cu2 42.51(9) . . ?
N1 Cu1 Cu2 135.70(12) . . ?
N10 Cu1 Cu2 99.8(2) . . ?
O2 Cu2 O3 170.86(15) . . ?
O2 Cu2 O4 95.82(14) . . ?
O3 Cu2 O4 81.14(14) . . ?
O2 Cu2 N5 84.76(16) . . ?
O3 Cu2 N5 96.63(15) . . ?
O4 Cu2 N5 169.30(16) . . ?
O2 Cu2 N11 95.42(18) . . ?
O3 Cu2 N11 93.48(18) . . ?
O4 Cu2 N11 96.11(18) . . ?
N5 Cu2 N11 94.46(19) . . ?
O2 Cu2 Cu1 137.54(11) . . ?
O3 Cu2 Cu1 37.86(10) . . ?
O4 Cu2 Cu1 43.62(9) . . ?
N5 Cu2 Cu1 132.36(11) . . ?
N11 Cu2 Cu1 100.22(14) . . ?
O5 Cu3 O1 99.09(17) . . ?
O5 Cu3 N2 176.95(18) . . ?
O1 Cu3 N2 83.96(18) . . ?
O5 Cu3 N3 96.3(2) . . ?
O1 Cu3 N3 124.6(2) . . ?
N2 Cu3 N3 82.0(2) . . ?
O5 Cu3 N4 96.9(2) . . ?
O1 Cu3 N4 116.4(2) . . ?
N2 Cu3 N4 81.5(2) . . ?
N3 Cu3 N4 114.0(2) . . ?
O6 Cu4 O2 99.31(15) . . ?
O6 Cu4 N6 175.52(17) . . ?
O2 Cu4 N6 84.99(16) . . ?
O6 Cu4 N8 95.49(19) . . ?
O2 Cu4 N8 118.80(17) . . ?
N6 Cu4 N8 81.28(18) . . ?
O6 Cu4 N7 97.9(2) . . ?
O2 Cu4 N7 118.43(17) . . ?
N6 Cu4 N7 81.0(2) . . ?
N8 Cu4 N7 117.64(18) . . ?
C4 O1 Cu1 116.0(4) . . ?
C4 O1 Cu3 114.7(3) . . ?
Cu1 O1 Cu3 123.1(2) . . ?
C21 O2 Cu2 115.6(3) . . ?
C21 O2 Cu4 113.8(3) . . ?
Cu2 O2 Cu4 121.47(18) . . ?
Cu1 O3 Cu2 103.94(16) . . ?
C39 O4 Cu2 130.8(3) . . ?
C39 O4 Cu1 129.7(3) . . ?
Cu2 O4 Cu1 93.87(14) . . ?
C39 O5 Cu3 132.4(4) . . ?
C39 O6 Cu4 138.4(3) . . ?
C1 N1 C3 109.0(5) . . ?
C1 N1 C2 110.5(4) . . ?
C3 N1 C2 107.3(5) . . ?
C1 N1 Cu1 112.0(4) . . ?
C3 N1 Cu1 100.5(3) . . ?
C2 N1 Cu1 116.8(4) . . ?
C6 N2 C5 112.1(5) . . ?
C6 N2 C12 110.0(5) . . ?
C5 N2 C12 114.5(5) . . ?
C6 N2 Cu3 108.6(4) . . ?
C5 N2 Cu3 103.8(4) . . ?
C12 N2 Cu3 107.3(4) . . ?
C11 N3 C7 118.4(6) . . ?
C11 N3 Cu3 128.0(5) . . ?
C7 N3 Cu3 113.5(4) . . ?
C13 N4 C17 119.4(6) . . ?
C13 N4 Cu3 113.5(5) . . ?
C17 N4 Cu3 126.7(5) . . ?
C19 N5 C18 106.4(4) . . ?
C19 N5 C20 111.8(4) . . ?
C18 N5 C20 113.8(4) . . ?
C19 N5 Cu2 114.7(3) . . ?
C18 N5 Cu2 108.2(3) . . ?
C20 N5 Cu2 102.1(3) . . ?
C23 N6 C22 113.3(4) . . ?
C23 N6 C29 110.4(4) . . ?
C22 N6 C29 111.0(4) . . ?
C23 N6 Cu4 108.9(4) . . ?
C22 N6 Cu4 104.6(3) . . ?
C29 N6 Cu4 108.4(3) . . ?
C24 N7 C28 118.3(6) . . ?
C24 N7 Cu4 113.3(4) . . ?
C28 N7 Cu4 128.4(5) . . ?
C30 N8 C34 119.8(5) . . ?
C30 N8 Cu4 113.9(4) . . ?
C34 N8 Cu4 126.2(4) . . ?
N1 C1 C19 112.0(5) . 2_577 ?
N1 C2 C18 113.7(5) . 2_577 ?
C4 C3 N1 109.7(6) . . ?
O1 C4 C3 108.3(6) . . ?
O1 C4 C5 108.9(5) . . ?
C3 C4 C5 110.5(7) . . ?
N2 C5 C4 109.7(6) . . ?
N2 C6 C7 110.7(5) . . ?
N3 C7 C8 122.0(6) . . ?
N3 C7 C6 114.7(6) . . ?
C8 C7 C6 123.3(5) . . ?
C9 C8 C7 118.2(6) . . ?
C10 C9 C8 120.6(8) . . ?
C9 C10 C11 119.0(7) . . ?
N3 C11 C10 121.7(6) . . ?
C13 C12 N2 109.1(5) . . ?
N4 C13 C14 121.3(7) . . ?
N4 C13 C12 115.0(6) . . ?
C14 C13 C12 123.7(6) . . ?
C15 C14 C13 119.3(7) . . ?
C14 C15 C16 120.0(8) . . ?
C17 C16 C15 117.5(8) . . ?
N4 C17 C16 122.5(7) . . ?
N5 C18 C2 112.4(5) . 2_577 ?
N5 C19 C1 113.1(5) . 2_577 ?
N5 C20 C21 109.3(4) . . ?
O2 C21 C20 109.7(4) . . ?
O2 C21 C22 110.2(4) . . ?
C20 C21 C22 108.1(5) . . ?
N6 C22 C21 109.8(4) . . ?
N6 C23 C24 110.4(5) . . ?
N7 C24 C25 121.8(7) . . ?
N7 C24 C23 115.3(5) . . ?
C25 C24 C23 122.8(6) . . ?
C26 C25 C24 119.3(7) . . ?
C25 C26 C27 119.2(7) . . ?
C26 C27 C28 119.4(8) . . ?
N7 C28 C27 121.9(8) . . ?
N6 C29 C30 110.4(4) . . ?
N8 C30 C31 122.4(6) . . ?
N8 C30 C29 115.2(5) . . ?
C31 C30 C29 122.3(5) . . ?
C32 C31 C30 117.6(6) . . ?
C31 C32 C33 120.8(6) . . ?
C32 C33 C34 117.9(7) . . ?
N8 C34 C33 121.4(6) . . ?
C35 N10 Cu1 129.9(13) . . ?
N10 C35 C36 166(2) . . ?
C37 N11 Cu2 157.6(6) . . ?
N11 C37 C38 177.9(9) . . ?
O6 C39 O5 117.5(5) . . ?
O6 C39 O4 121.0(4) . . ?
O5 C39 O4 121.4(5) . . ?
O10 Cl1 O8 110.0(7) . . ?
O10 Cl1 O7 113.6(6) . . ?
O8 Cl1 O7 108.8(4) . . ?
O10 Cl1 O9 111.4(9) . . ?
O8 Cl1 O9 104.1(5) . . ?
O7 Cl1 O9 108.6(4) . . ?
O12 Cl2 O13 109.2(4) . . ?
O12 Cl2 O14 107.0(5) . . ?
O13 Cl2 O14 112.2(4) . . ?
O12 Cl2 O11 107.4(4) . . ?
O13 Cl2 O11 109.5(4) . . ?
O14 Cl2 O11 111.4(5) . . ?
O17 Cl3 O18 112.4(8) . . ?
O17 Cl3 O16 109.6(8) . . ?
O18 Cl3 O16 103.9(6) . . ?
O17 Cl3 O15 113.7(11) . . ?
O18 Cl3 O15 107.5(5) . . ?
O16 Cl3 O15 109.1(4) . . ?
N12 C40 C41 171.1(18) . . ?
N12' C40' C41' 162(3) . . ?
N13 C42 C43 178.2(15) . . ?
C42 C43 C42 179.999(7) 2_478 . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         4.064
_refine_diff_density_min         -2.582
_refine_diff_density_rms         0.177
_database_code_depnum_ccdc_archive 'CCDC 976266'
