# 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_cl_2517
_database_code_depnum_ccdc_archive 'CCDC 1047595'
_audit_update_record             
;
2015-02-25 deposited with the CCDC.
2015-03-20 downloaded from the CCDC.
;

_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H46 Cu6 N12 O22'
_chemical_formula_sum            'C52 H46 Cu6 N12 O22'
_chemical_formula_weight         1572.25

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'

_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                   9.9884(11)
_cell_length_b                   17.0223(11)
_cell_length_c                   19.465(2)
_cell_angle_alpha                75.950(8)
_cell_angle_beta                 84.262(9)
_cell_angle_gamma                80.032(7)
_cell_volume                     3156.3(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3335
_cell_measurement_theta_min      2.8964
_cell_measurement_theta_max      28.9976

_exptl_crystal_description       prism
_exptl_crystal_colour            green-blue
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.654
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584
_exptl_absorpt_coefficient_mu    2.069
_exptl_absorpt_correction_T_min  0.89368
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_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  'Xcalibur, Eos'
_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            17873
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.1234
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.90
_diffrn_reflns_theta_max         25.25
_reflns_number_total             11335
_reflns_number_gt                6146
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21b (release 03-02-2012 CrysAlis171 .NET)
(compiled Feb  3 2012,10:37:01)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Mercury (Macrae, 2006)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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)+(0.0060P)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         11335
_refine_ls_number_parameters     865
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1405
_refine_ls_R_factor_gt           0.0694
_refine_ls_wR_factor_ref         0.1106
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.007
_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 0.36763(8) 0.16326(5) 0.19289(5) 0.0390(2) Uani 1 1 d . . .
Cu2 Cu 0.65308(8) 0.23319(5) 0.15350(5) 0.0417(3) Uani 1 1 d . . .
Cu3 Cu 0.40536(8) 0.28619(5) 0.04489(5) 0.0413(3) Uani 1 1 d . . .
Cu4 Cu -0.17913(8) 0.75796(5) 0.35132(5) 0.0415(3) Uani 1 1 d . . .
Cu5 Cu 0.08917(8) 0.70966(5) 0.44508(5) 0.0409(3) Uani 1 1 d . . .
Cu6 Cu 0.10298(8) 0.83011(5) 0.29416(5) 0.0375(2) Uani 1 1 d . . .
O1 O 0.5040(4) 0.1994(2) 0.1169(2) 0.0336(12) Uani 1 1 d . . .
H1 H 0.5411 0.1532 0.0953 0.040 Uiso 1 1 calc R . .
O2 O -0.0203(4) 0.7942(2) 0.3768(2) 0.0326(12) Uani 1 1 d . . .
H2 H -0.0522 0.8409 0.3984 0.039 Uiso 1 1 calc R . .
O3 O 0.2492(4) 0.2278(3) 0.0530(3) 0.0456(13) Uani 1 1 d . . .
O4 O 0.5031(5) 0.1212(3) 0.2646(3) 0.0509(14) Uani 1 1 d . . .
O5 O 0.6651(4) 0.3298(3) 0.0748(3) 0.0479(14) Uani 1 1 d . . .
O6 O -0.0453(4) 0.8646(3) 0.2286(2) 0.0436(13) Uani 1 1 d . . .
O7 O -0.1812(5) 0.6659(3) 0.4362(3) 0.0546(15) Uani 1 1 d . . .
O8 O 0.2432(4) 0.7708(3) 0.4280(3) 0.0476(14) Uani 1 1 d . . .
O9 O 0.2969(5) 0.3682(3) 0.1142(3) 0.0535(15) Uani 1 1 d . . .
O10 O 0.3408(5) 0.2862(3) 0.2207(3) 0.0527(15) Uani 1 1 d . . .
O11 O 0.1354(5) 0.7078(3) 0.2664(3) 0.0483(14) Uani 1 1 d . . .
O12 O 0.1648(5) 0.6244(3) 0.3733(3) 0.0502(15) Uani 1 1 d . . .
O13 O 0.6605(4) 0.0892(3) 0.0610(3) 0.0559(16) Uani 1 1 d . . .
O14 O 0.8115(4) 0.1512(3) 0.0966(3) 0.0511(15) Uani 1 1 d . . .
O15 O -0.3308(4) 0.8474(3) 0.4003(3) 0.0553(16) Uani 1 1 d . . .
O16 O -0.1703(5) 0.9055(3) 0.4327(3) 0.0586(17) Uani 1 1 d . . .
N1 N 0.2194(6) 0.1078(3) 0.2524(3) 0.0412(17) Uani 1 1 d . . .
N2 N 0.2323(5) 0.1860(3) 0.1203(3) 0.0340(15) Uani 1 1 d . . .
N3 N 0.6058(6) 0.1675(3) 0.2485(3) 0.0408(16) Uani 1 1 d . . .
N4 N 0.7851(6) 0.2629(3) 0.2089(3) 0.0444(17) Uani 1 1 d . . .
N5 N 0.5645(6) 0.3454(3) 0.0308(3) 0.0452(17) Uani 1 1 d . . .
N6 N 0.3552(6) 0.3677(3) -0.0455(3) 0.0395(15) Uani 1 1 d . . .
N7 N -0.1422(5) 0.8170(3) 0.2523(3) 0.0429(17) Uani 1 1 d . . .
N8 N -0.3215(5) 0.7226(3) 0.3067(4) 0.0441(17) Uani 1 1 d . . .
N9 N -0.0705(6) 0.6507(4) 0.4732(3) 0.0434(17) Uani 1 1 d . . .
N10 N 0.1566(6) 0.6322(3) 0.5336(3) 0.0411(16) Uani 1 1 d . . .
N11 N 0.2480(5) 0.8139(3) 0.3603(3) 0.0434(17) Uani 1 1 d . . .
N12 N 0.2387(6) 0.8905(3) 0.2283(3) 0.0428(17) Uani 1 1 d . . .
C1 C 0.2192(7) 0.0676(4) 0.3203(4) 0.055(2) Uani 1 1 d . . .
H1A H 0.2943 0.0658 0.3456 0.066 Uiso 1 1 calc R . .
C2 C 0.1129(9) 0.0283(4) 0.3549(5) 0.068(3) Uani 1 1 d . . .
H2A H 0.1149 0.0021 0.4027 0.081 Uiso 1 1 calc R . .
C3 C 0.0025(8) 0.0292(5) 0.3160(6) 0.073(3) Uani 1 1 d . . .
H3 H -0.0698 0.0024 0.3374 0.088 Uiso 1 1 calc R . .
C4 C 0.0016(7) 0.0696(4) 0.2464(5) 0.057(3) Uani 1 1 d . . .
H4 H -0.0714 0.0703 0.2199 0.068 Uiso 1 1 calc R . .
C5 C 0.1097(7) 0.1096(4) 0.2152(5) 0.045(2) Uani 1 1 d . . .
C6 C 0.1200(7) 0.1561(4) 0.1421(4) 0.041(2) Uani 1 1 d . . .
H6 H 0.0494 0.1641 0.1122 0.049 Uiso 1 1 calc R . .
C7 C 0.8769(7) 0.3132(4) 0.1853(5) 0.062(3) Uani 1 1 d . . .
H7 H 0.8796 0.3403 0.1377 0.074 Uiso 1 1 calc R . .
C8 C 0.9686(8) 0.3268(5) 0.2286(6) 0.070(3) Uani 1 1 d . . .
H8 H 1.0316 0.3622 0.2107 0.084 Uiso 1 1 calc R . .
C9 C 0.9632(8) 0.2859(5) 0.2995(6) 0.078(3) Uani 1 1 d . . .
H9 H 1.0244 0.2929 0.3297 0.094 Uiso 1 1 calc R . .
C10 C 0.8679(8) 0.2354(5) 0.3251(5) 0.070(3) Uani 1 1 d . . .
H10 H 0.8625 0.2092 0.3729 0.084 Uiso 1 1 calc R . .
C11 C 0.7792(7) 0.2232(5) 0.2790(5) 0.048(2) Uani 1 1 d . . .
C12 C 0.6758(8) 0.1707(4) 0.2990(4) 0.057(2) Uani 1 1 d . . .
H12 H 0.6612 0.1412 0.3453 0.068 Uiso 1 1 calc R . .
C13 C 0.2450(7) 0.3776(5) -0.0819(4) 0.054(2) Uani 1 1 d . . .
H13 H 0.1835 0.3408 -0.0667 0.065 Uiso 1 1 calc R . .
C14 C 0.2178(8) 0.4411(5) -0.1420(5) 0.064(2) Uani 1 1 d . . .
H14 H 0.1409 0.4463 -0.1670 0.077 Uiso 1 1 calc R . .
C15 C 0.3102(9) 0.4961(5) -0.1630(5) 0.074(3) Uani 1 1 d . . .
H15 H 0.2945 0.5399 -0.2020 0.089 Uiso 1 1 calc R . .
C16 C 0.4227(8) 0.4860(5) -0.1269(5) 0.061(2) Uani 1 1 d . . .
H16 H 0.4855 0.5221 -0.1417 0.073 Uiso 1 1 calc R . .
C17 C 0.4449(8) 0.4222(5) -0.0678(4) 0.047(2) Uani 1 1 d . . .
C18 C 0.5580(8) 0.4075(5) -0.0241(5) 0.055(2) Uani 1 1 d . . .
H18 H 0.6248 0.4413 -0.0346 0.065 Uiso 1 1 calc R . .
C19 C -0.4123(7) 0.6746(4) 0.3387(5) 0.059(2) Uani 1 1 d . . .
H19 H -0.4101 0.6528 0.3874 0.071 Uiso 1 1 calc R . .
C20 C -0.5101(8) 0.6559(5) 0.3018(6) 0.071(3) Uani 1 1 d . . .
H20 H -0.5715 0.6215 0.3253 0.085 Uiso 1 1 calc R . .
C21 C -0.5147(8) 0.6883(5) 0.2315(6) 0.071(3) Uani 1 1 d . . .
H21 H -0.5801 0.6764 0.2064 0.085 Uiso 1 1 calc R . .
C22 C -0.4222(7) 0.7395(5) 0.1959(4) 0.057(2) Uani 1 1 d . . .
H22 H -0.4243 0.7617 0.1473 0.068 Uiso 1 1 calc R . .
C23 C -0.3249(7) 0.7563(4) 0.2368(5) 0.045(2) Uani 1 1 d . . .
C24 C -0.2234(7) 0.8091(4) 0.2072(4) 0.049(2) Uani 1 1 d . . .
H24 H -0.2172 0.8354 0.1595 0.059 Uiso 1 1 calc R . .
C25 C 0.2735(8) 0.6245(5) 0.5634(5) 0.056(2) Uani 1 1 d . . .
H25 H 0.3336 0.6609 0.5428 0.067 Uiso 1 1 calc R . .
C26 C 0.3102(8) 0.5653(5) 0.6232(5) 0.069(3) Uani 1 1 d . . .
H26 H 0.3924 0.5625 0.6429 0.083 Uiso 1 1 calc R . .
C27 C 0.2230(9) 0.5105(5) 0.6532(5) 0.067(3) Uani 1 1 d . . .
H27 H 0.2451 0.4700 0.6937 0.080 Uiso 1 1 calc R . .
C28 C 0.1025(8) 0.5166(5) 0.6224(5) 0.058(2) Uani 1 1 d . . .
H28 H 0.0435 0.4788 0.6408 0.070 Uiso 1 1 calc R . .
C29 C 0.0701(7) 0.5792(4) 0.5639(4) 0.044(2) Uani 1 1 d . . .
C30 C -0.0538(8) 0.5906(4) 0.5278(4) 0.051(2) Uani 1 1 d . . .
H30 H -0.1187 0.5560 0.5435 0.061 Uiso 1 1 calc R . .
C31 C 0.2328(7) 0.9277(4) 0.1607(4) 0.048(2) Uani 1 1 d . . .
H31 H 0.1552 0.9273 0.1380 0.057 Uiso 1 1 calc R . .
C32 C 0.3349(8) 0.9672(4) 0.1213(5) 0.063(3) Uani 1 1 d . . .
H32 H 0.3280 0.9907 0.0731 0.076 Uiso 1 1 calc R . .
C33 C 0.4466(8) 0.9707(4) 0.1554(5) 0.060(3) Uani 1 1 d . . .
H33 H 0.5151 0.9985 0.1302 0.072 Uiso 1 1 calc R . .
C34 C 0.4593(7) 0.9339(4) 0.2261(4) 0.049(2) Uani 1 1 d . . .
H34 H 0.5352 0.9360 0.2493 0.059 Uiso 1 1 calc R . .
C35 C 0.3538(7) 0.8937(4) 0.2614(4) 0.039(2) Uani 1 1 d . . .
C36 C 0.3537(6) 0.8482(4) 0.3355(4) 0.042(2) Uani 1 1 d . . .
H36 H 0.4262 0.8441 0.3633 0.051 Uiso 1 1 calc R . .
C37 C 0.3037(7) 0.3556(4) 0.1804(4) 0.040(2) Uani 1 1 d . . .
C38 C 0.2681(6) 0.4287(4) 0.2137(4) 0.0307(17) Uani 1 1 d . . .
C39 C 0.1937(6) 0.5006(4) 0.1779(4) 0.0408(19) Uani 1 1 d . . .
H39 H 0.1659 0.5039 0.1329 0.049 Uiso 1 1 calc R . .
C40 C 0.1601(6) 0.5678(4) 0.2079(4) 0.0413(19) Uani 1 1 d . . .
H40 H 0.1102 0.6157 0.1829 0.050 Uiso 1 1 calc R . .
C41 C 0.1995(6) 0.5644(4) 0.2733(4) 0.0311(17) Uani 1 1 d . . .
C42 C 0.2721(6) 0.4935(4) 0.3107(4) 0.042(2) Uani 1 1 d . . .
H42 H 0.2983 0.4905 0.3559 0.051 Uiso 1 1 calc R . .
C43 C 0.3061(6) 0.4259(4) 0.2801(4) 0.0379(18) Uani 1 1 d . . .
H43 H 0.3556 0.3780 0.3053 0.045 Uiso 1 1 calc R . .
C44 C 0.1631(6) 0.6385(4) 0.3075(4) 0.0352(18) Uani 1 1 d . . .
C45 C 0.7811(7) 0.1006(4) 0.0652(4) 0.0404(19) Uani 1 1 d . . .
C46 C 0.8951(6) 0.0485(4) 0.0316(4) 0.0359(18) Uani 1 1 d . . .
C47 C 0.8801(6) -0.0297(4) 0.0278(3) 0.0393(19) Uani 1 1 d . . .
H47 H 0.8005 -0.0505 0.0462 0.047 Uiso 1 1 calc R . .
C48 C 1.0154(6) 0.0769(4) 0.0036(4) 0.0399(19) Uani 1 1 d . . .
H48 H 1.0267 0.1293 0.0059 0.048 Uiso 1 1 calc R . .
C49 C -0.2940(7) 0.8967(4) 0.4304(4) 0.043(2) Uani 1 1 d . . .
C50 C -0.4020(6) 0.9494(4) 0.4678(3) 0.0345(18) Uani 1 1 d . . .
C51 C -0.5338(7) 0.9329(4) 0.4816(4) 0.048(2) Uani 1 1 d . . .
H51 H -0.5575 0.8881 0.4690 0.057 Uiso 1 1 calc R . .
C52 C -0.3692(6) 1.0173(4) 0.4858(4) 0.044(2) Uani 1 1 d . . .
H52 H -0.2811 1.0296 0.4759 0.053 Uiso 1 1 calc R . .
O1W O 0.0316(5) 0.4209(3) 0.0453(3) 0.093(2) Uani 1 1 d . A 1
O2W O 0.9139(5) 0.3171(4) 0.9804(3) 0.103(2) Uani 1 1 d . B 1
O3W O 0.5860(6) 0.6888(5) 0.5385(4) 0.091(3) Uani 0.75 1 d P C 1
O4W O 0.4063(9) 0.1301(5) 0.9679(5) 0.081(3) Uani 0.60 1 d P D 1
O5W O 0.0850(9) 0.8789(5) 0.5131(5) 0.086(3) Uani 0.60 1 d P E 1
O6W O 0.6840(9) 0.7738(4) 0.6279(4) 0.107(3) Uani 0.70 1 d P F 1
O7W O 0.2061(15) 0.7563(9) 0.1143(9) 0.100(6) Uani 0.50 1 d P G 1
O8W O 0.5539(15) 0.1969(9) 0.9513(8) 0.052(5) Uani 0.30 1 d P H 2
O9W O 0.948(2) 0.8154(12) 0.5456(11) 0.072(7) Uani 0.25 1 d P I 2
O10W O 0.097(2) 0.7649(16) 0.1237(14) 0.082(8) Uani 0.30 1 d P J 2


_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 O4 1.962(5) . ?
Cu1 O1 1.967(4) . ?
Cu1 N2 1.977(6) . ?
Cu1 N1 2.008(5) . ?
Cu1 O10 2.252(4) . ?
Cu2 O1 1.940(4) . ?
Cu2 O5 1.968(5) . ?
Cu2 N3 1.974(6) . ?
Cu2 N4 1.985(6) . ?
Cu2 O14 2.306(4) . ?
Cu3 O3 1.964(4) . ?
Cu3 O1 1.971(4) . ?
Cu3 N5 1.988(5) . ?
Cu3 N6 2.006(6) . ?
Cu3 O9 2.245(4) . ?
Cu4 O2 1.946(4) . ?
Cu4 N7 1.976(6) . ?
Cu4 O7 1.983(5) . ?
Cu4 N8 1.985(6) . ?
Cu4 O15 2.267(4) . ?
Cu5 O8 1.961(4) . ?
Cu5 O2 1.962(4) . ?
Cu5 N9 1.990(5) . ?
Cu5 N10 1.996(6) . ?
Cu5 O12 2.242(4) . ?
Cu6 O2 1.965(4) . ?
Cu6 O6 1.970(4) . ?
Cu6 N11 1.974(6) . ?
Cu6 N12 2.008(5) . ?
Cu6 O11 2.238(4) . ?
O3 N2 1.340(6) . ?
O4 N3 1.366(6) . ?
O5 N5 1.335(7) . ?
O6 N7 1.344(6) . ?
O7 N9 1.335(7) . ?
O8 N11 1.345(7) . ?
O9 C37 1.260(8) . ?
O10 C37 1.267(8) . ?
O11 C44 1.257(7) . ?
O12 C44 1.246(8) . ?
O13 C45 1.266(7) . ?
O14 C45 1.261(7) . ?
O15 C49 1.254(7) . ?
O16 C49 1.276(7) . ?
N1 C1 1.332(9) . ?
N1 C5 1.365(9) . ?
N2 C6 1.302(7) . ?
N3 C12 1.279(8) . ?
N4 C7 1.335(8) . ?
N4 C11 1.368(9) . ?
N5 C18 1.306(9) . ?
N6 C13 1.333(8) . ?
N6 C17 1.365(8) . ?
N7 C24 1.297(8) . ?
N8 C19 1.332(8) . ?
N8 C23 1.344(9) . ?
N9 C30 1.286(9) . ?
N10 C25 1.327(8) . ?
N10 C29 1.348(7) . ?
N11 C36 1.289(7) . ?
N12 C31 1.318(8) . ?
N12 C35 1.386(8) . ?
C1 C2 1.383(8) . ?
C2 C3 1.395(11) . ?
C3 C4 1.363(11) . ?
C4 C5 1.387(8) . ?
C5 C6 1.454(9) . ?
C7 C8 1.387(10) . ?
C8 C9 1.386(11) . ?
C9 C10 1.370(10) . ?
C10 C11 1.394(10) . ?
C11 C12 1.446(9) . ?
C13 C14 1.399(10) . ?
C14 C15 1.390(9) . ?
C15 C16 1.348(10) . ?
C16 C17 1.383(10) . ?
C17 C18 1.432(10) . ?
C19 C20 1.389(10) . ?
C20 C21 1.348(11) . ?
C21 C22 1.397(9) . ?
C22 C23 1.422(9) . ?
C23 C24 1.455(9) . ?
C25 C26 1.375(10) . ?
C26 C27 1.373(9) . ?
C27 C28 1.375(10) . ?
C28 C29 1.379(10) . ?
C29 C30 1.444(10) . ?
C31 C32 1.382(8) . ?
C32 C33 1.371(10) . ?
C33 C34 1.375(10) . ?
C34 C35 1.389(8) . ?
C35 C36 1.463(9) . ?
C37 C38 1.513(8) . ?
C38 C43 1.370(8) . ?
C38 C39 1.383(8) . ?
C39 C40 1.384(8) . ?
C40 C41 1.356(9) . ?
C41 C42 1.375(8) . ?
C41 C44 1.537(8) . ?
C42 C43 1.397(8) . ?
C45 C46 1.515(8) . ?
C46 C48 1.385(7) . ?
C46 C47 1.385(7) . ?
C47 C48 1.389(7) 2_755 ?
C48 C47 1.389(7) 2_755 ?
C49 C50 1.525(8) . ?
C50 C51 1.380(7) . ?
C50 C52 1.385(7) . ?
C51 C52 1.382(8) 2_476 ?
C52 C51 1.382(8) 2_476 ?

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
O4 Cu1 O1 93.46(18) . . ?
O4 Cu1 N2 170.30(19) . . ?
O1 Cu1 N2 88.6(2) . . ?
O4 Cu1 N1 94.6(2) . . ?
O1 Cu1 N1 164.3(2) . . ?
N2 Cu1 N1 81.2(2) . . ?
O4 Cu1 O10 89.09(19) . . ?
O1 Cu1 O10 89.65(16) . . ?
N2 Cu1 O10 100.41(19) . . ?
N1 Cu1 O10 103.92(19) . . ?
O1 Cu2 O5 94.77(19) . . ?
O1 Cu2 N3 89.1(2) . . ?
O5 Cu2 N3 159.4(2) . . ?
O1 Cu2 N4 168.8(2) . . ?
O5 Cu2 N4 93.3(2) . . ?
N3 Cu2 N4 80.6(2) . . ?
O1 Cu2 O14 91.44(16) . . ?
O5 Cu2 O14 92.08(18) . . ?
N3 Cu2 O14 108.0(2) . . ?
N4 Cu2 O14 95.93(19) . . ?
O3 Cu3 O1 93.19(17) . . ?
O3 Cu3 N5 176.7(2) . . ?
O1 Cu3 N5 88.6(2) . . ?
O3 Cu3 N6 96.1(2) . . ?
O1 Cu3 N6 163.24(19) . . ?
N5 Cu3 N6 81.5(2) . . ?
O3 Cu3 O9 92.27(17) . . ?
O1 Cu3 O9 99.78(18) . . ?
N5 Cu3 O9 90.1(2) . . ?
N6 Cu3 O9 93.8(2) . . ?
O2 Cu4 N7 88.3(2) . . ?
O2 Cu4 O7 94.37(19) . . ?
N7 Cu4 O7 159.4(2) . . ?
O2 Cu4 N8 168.7(2) . . ?
N7 Cu4 N8 81.7(2) . . ?
O7 Cu4 N8 93.2(2) . . ?
O2 Cu4 O15 94.34(16) . . ?
N7 Cu4 O15 105.3(2) . . ?
O7 Cu4 O15 94.83(19) . . ?
N8 Cu4 O15 93.5(2) . . ?
O8 Cu5 O2 92.64(18) . . ?
O8 Cu5 N9 173.4(2) . . ?
O2 Cu5 N9 89.6(2) . . ?
O8 Cu5 N10 95.2(2) . . ?
O2 Cu5 N10 163.65(19) . . ?
N9 Cu5 N10 81.2(3) . . ?
O8 Cu5 O12 98.01(18) . . ?
O2 Cu5 O12 97.33(18) . . ?
N9 Cu5 O12 87.84(19) . . ?
N10 Cu5 O12 95.8(2) . . ?
O2 Cu6 O6 93.25(17) . . ?
O2 Cu6 N11 88.0(2) . . ?
O6 Cu6 N11 171.0(2) . . ?
O2 Cu6 N12 162.0(2) . . ?
O6 Cu6 N12 95.5(2) . . ?
N11 Cu6 N12 81.0(3) . . ?
O2 Cu6 O11 92.57(16) . . ?
O6 Cu6 O11 87.91(18) . . ?
N11 Cu6 O11 101.0(2) . . ?
N12 Cu6 O11 103.42(19) . . ?
Cu2 O1 Cu1 111.5(2) . . ?
Cu2 O1 Cu3 113.94(18) . . ?
Cu1 O1 Cu3 106.46(17) . . ?
Cu4 O2 Cu5 113.43(18) . . ?
Cu4 O2 Cu6 112.6(2) . . ?
Cu5 O2 Cu6 106.84(17) . . ?
N2 O3 Cu3 108.8(4) . . ?
N3 O4 Cu1 108.8(4) . . ?
N5 O5 Cu2 113.6(4) . . ?
N7 O6 Cu6 108.7(4) . . ?
N9 O7 Cu4 114.0(4) . . ?
N11 O8 Cu5 109.6(4) . . ?
C37 O9 Cu3 125.9(5) . . ?
C37 O10 Cu1 127.0(5) . . ?
C44 O11 Cu6 127.5(5) . . ?
C44 O12 Cu5 128.5(5) . . ?
C45 O14 Cu2 123.6(4) . . ?
C49 O15 Cu4 122.2(4) . . ?
C1 N1 C5 118.2(6) . . ?
C1 N1 Cu1 128.5(6) . . ?
C5 N1 Cu1 113.2(5) . . ?
C6 N2 O3 120.0(6) . . ?
C6 N2 Cu1 114.8(5) . . ?
O3 N2 Cu1 125.2(4) . . ?
C12 N3 O4 118.0(6) . . ?
C12 N3 Cu2 116.5(5) . . ?
O4 N3 Cu2 125.5(4) . . ?
C7 N4 C11 119.1(7) . . ?
C7 N4 Cu2 127.9(6) . . ?
C11 N4 Cu2 113.0(5) . . ?
C18 N5 O5 121.1(6) . . ?
C18 N5 Cu3 113.5(6) . . ?
O5 N5 Cu3 125.2(5) . . ?
C13 N6 C17 118.4(7) . . ?
C13 N6 Cu3 128.7(5) . . ?
C17 N6 Cu3 112.7(5) . . ?
C24 N7 O6 118.4(6) . . ?
C24 N7 Cu4 114.9(5) . . ?
O6 N7 Cu4 126.7(4) . . ?
C19 N8 C23 120.0(7) . . ?
C19 N8 Cu4 127.4(6) . . ?
C23 N8 Cu4 112.5(5) . . ?
C30 N9 O7 121.5(6) . . ?
C30 N9 Cu5 114.0(6) . . ?
O7 N9 Cu5 124.2(5) . . ?
C25 N10 C29 118.0(7) . . ?
C25 N10 Cu5 129.3(5) . . ?
C29 N10 Cu5 112.7(5) . . ?
C36 N11 O8 119.0(6) . . ?
C36 N11 Cu6 116.2(5) . . ?
O8 N11 Cu6 124.8(4) . . ?
C31 N12 C35 117.0(6) . . ?
C31 N12 Cu6 129.9(6) . . ?
C35 N12 Cu6 113.1(5) . . ?
N1 C1 C2 123.3(8) . . ?
C1 C2 C3 118.0(9) . . ?
C4 C3 C2 119.5(8) . . ?
C3 C4 C5 119.7(9) . . ?
N1 C5 C4 121.3(8) . . ?
N1 C5 C6 113.5(6) . . ?
C4 C5 C6 125.2(8) . . ?
N2 C6 C5 117.1(7) . . ?
N4 C7 C8 123.0(9) . . ?
C9 C8 C7 117.8(8) . . ?
C10 C9 C8 120.2(9) . . ?
C9 C10 C11 119.6(9) . . ?
N4 C11 C10 120.4(8) . . ?
N4 C11 C12 114.5(7) . . ?
C10 C11 C12 125.1(9) . . ?
N3 C12 C11 115.3(8) . . ?
N6 C13 C14 122.8(8) . . ?
C15 C14 C13 117.5(8) . . ?
C16 C15 C14 120.0(9) . . ?
C15 C16 C17 120.2(8) . . ?
N6 C17 C16 121.0(8) . . ?
N6 C17 C18 114.1(7) . . ?
C16 C17 C18 124.9(8) . . ?
N5 C18 C17 118.0(7) . . ?
N8 C19 C20 122.1(9) . . ?
C21 C20 C19 119.0(9) . . ?
C20 C21 C22 120.8(8) . . ?
C21 C22 C23 117.4(8) . . ?
N8 C23 C22 120.7(7) . . ?
N8 C23 C24 115.6(7) . . ?
C22 C23 C24 123.6(8) . . ?
N7 C24 C23 115.2(7) . . ?
N10 C25 C26 123.2(7) . . ?
C25 C26 C27 118.7(8) . . ?
C26 C27 C28 119.0(9) . . ?
C27 C28 C29 119.2(8) . . ?
N10 C29 C28 121.8(7) . . ?
N10 C29 C30 114.7(7) . . ?
C28 C29 C30 123.4(7) . . ?
N9 C30 C29 117.1(7) . . ?
N12 C31 C32 123.9(8) . . ?
C33 C32 C31 118.0(8) . . ?
C34 C33 C32 121.3(7) . . ?
C33 C34 C35 117.0(8) . . ?
N12 C35 C34 122.7(7) . . ?
N12 C35 C36 113.1(6) . . ?
C34 C35 C36 124.2(7) . . ?
N11 C36 C35 116.6(7) . . ?
O9 C37 O10 124.5(7) . . ?
O9 C37 C38 117.7(7) . . ?
O10 C37 C38 117.8(7) . . ?
C43 C38 C39 117.9(6) . . ?
C43 C38 C37 121.7(7) . . ?
C39 C38 C37 120.4(7) . . ?
C40 C39 C38 120.9(7) . . ?
C41 C40 C39 120.5(7) . . ?
C40 C41 C42 119.9(6) . . ?
C40 C41 C44 121.3(6) . . ?
C42 C41 C44 118.8(7) . . ?
C41 C42 C43 119.3(7) . . ?
C38 C43 C42 121.4(6) . . ?
O12 C44 O11 126.0(6) . . ?
O12 C44 C41 117.0(7) . . ?
O11 C44 C41 117.0(7) . . ?
O14 C45 O13 124.1(6) . . ?
O14 C45 C46 118.5(6) . . ?
O13 C45 C46 117.3(6) . . ?
C48 C46 C47 118.2(6) . . ?
C48 C46 C45 121.9(6) . . ?
C47 C46 C45 120.0(6) . . ?
C46 C47 C48 119.7(6) . 2_755 ?
C46 C48 C47 122.1(6) . 2_755 ?
O15 C49 O16 124.2(6) . . ?
O15 C49 C50 118.9(6) . . ?
O16 C49 C50 116.9(6) . . ?
C51 C50 C52 119.0(6) . . ?
C51 C50 C49 121.4(6) . . ?
C52 C50 C49 119.5(6) . . ?
C50 C51 C52 120.4(6) . 2_476 ?
C50 C52 C51 120.6(6) . 2_476 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2 O16 0.98 1.67 2.591(5) 154.6 .
O1 H1 O13 0.98 1.67 2.604(5) 157.2 .

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.752
_refine_diff_density_rms         0.112
