# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C159 H255 Cu6 N3 O63 S36'
_chemical_formula_sum            'C159 H255 Cu6 N3 O63 S36'
_chemical_formula_weight         4752.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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 4/m n c'
_symmetry_Hall_group_name_H-M    '-P 4 2n'

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

_cell_length_a                   30.988(6)
_cell_length_b                   30.988(6)
_cell_length_c                   45.964(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     44137(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9914
_cell_measurement_theta_min      2.259
_cell_measurement_theta_max      20.412

_exptl_crystal_description       block
_exptl_crystal_colour            'Black green'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.32
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8160
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7946
_exptl_absorpt_correction_T_max  0.8306
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 

The contribution of the disordered atoms were subtracted from the reflection data by the SQUEEZE method
Because of the free guest molecules are disordered in the compound, so the correct and complete framework formular should be [Cu6(o-ADDI)3(DMSO)6]30DMSO
;

_diffrn_ambient_temperature      110(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 APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            395795
_diffrn_reflns_av_R_equivalents  0.1616
_diffrn_reflns_av_sigmaI/netI    0.0730
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -54
_diffrn_reflns_limit_l_max       54
_diffrn_reflns_theta_min         1.59
_diffrn_reflns_theta_max         25.10
_reflns_number_total             19857
_reflns_number_gt                12956
_reflns_threshold_expression     I>2sigma(I)

_computing_data_collection       'Bruker APEX-II'
_computing_cell_refinement       'Bruker  SAINT'
_computing_data_reduction        'Bruker  SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.0861P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         19857
_refine_ls_number_parameters     589
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1032
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1670
_refine_ls_wR_factor_gt          0.1499
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.003
_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 0.103322(7) 0.145381(6) 0.127780(4) 0.03489(6) Uani 1 1 d . . .
Cu2 Cu 0.138940(6) 0.195991(6) 0.167788(4) 0.03279(6) Uani 1 1 d . . .
Cu3 Cu 0.330653(9) 0.059010(10) 0.0000 0.03777(9) Uani 1 2 d S . .
Cu4 Cu 0.246039(9) 0.043648(11) 0.0000 0.04084(9) Uani 1 2 d S . .
O1 O 0.15906(4) 0.14730(4) 0.10845(3) 0.0480(4) Uani 1 1 d . . .
O2 O 0.18719(4) 0.19421(4) 0.14058(2) 0.0419(3) Uani 1 1 d . . .
O3 O 0.24648(4) 0.08813(4) 0.03016(3) 0.0511(4) Uani 1 1 d . . .
O4 O 0.31779(4) 0.10223(4) 0.02948(3) 0.0550(4) Uani 1 1 d . . .
O5 O 0.40001(4) 0.37460(4) 0.34690(3) 0.0496(4) Uani 1 1 d . . .
O6 O 0.35778(4) 0.34041(4) 0.31462(3) 0.0471(4) Uani 1 1 d . . .
O7 O 0.55279(4) 0.34822(4) 0.34767(3) 0.0502(4) Uani 1 1 d . . .
O8 O 0.58455(3) 0.31181(4) 0.31090(3) 0.0431(4) Uani 1 1 d . . .
O9 O 0.08745(4) 0.19918(4) 0.10877(3) 0.0509(4) Uani 1 1 d . . .
O10 O 0.11060(4) 0.24148(4) 0.14523(3) 0.0467(4) Uani 1 1 d . . .
O11 O -0.00133(4) 0.25901(4) 0.03070(2) 0.0477(4) Uani 1 1 d . . .
O12 O -0.01482(4) 0.33080(4) 0.03066(3) 0.0538(4) Uani 1 1 d . . .
O13 O 0.35669(5) 0.23904(8) 0.19809(4) 0.1309(8) Uani 1 1 d . . .
O14 O 0.0000 0.5000 0.08480(5) 0.1514(14) Uani 1 2 d S . .
O15 O 0.07197(6) 0.10119(5) 0.09884(4) 0.1136(6) Uani 1 1 d . . .
O16 O 0.16744(5) 0.23868(5) 0.19833(3) 0.0708(5) Uani 1 1 d . . .
O17 O 0.39882(6) 0.06941(7) 0.0000 0.0797(8) Uani 1 2 d S . .
O18 O 0.17770(6) 0.03380(10) 0.0000 0.1334(13) Uani 1 2 d S . .
N1 N 0.45523(6) 0.27095(8) 0.14472(4) 0.0991(8) Uani 1 1 d . . .
H1 H 0.4771 0.2774 0.1333 0.119 Uiso 1 1 calc R . .
N2 N 0.0000 0.5000 0.17218(5) 0.1424(16) Uani 1 2 d S . .
H2 H 0.0000 0.5000 0.1913 0.171 Uiso 1 2 calc SR . .
C1 C 0.18907(6) 0.17057(6) 0.11836(4) 0.0421(5) Uani 1 1 d . . .
C2 C 0.23126(6) 0.16876(6) 0.10195(4) 0.0409(5) Uani 1 1 d . . .
C3 C 0.23515(6) 0.14224(6) 0.07797(4) 0.0434(5) Uani 1 1 d . . .
H3 H 0.2107 0.1268 0.0711 0.052 Uiso 1 1 calc R . .
C4 C 0.27403(6) 0.13799(6) 0.06395(4) 0.0458(6) Uani 1 1 d . . .
C5 C 0.31017(6) 0.16140(7) 0.07393(4) 0.0542(6) Uani 1 1 d . . .
H5 H 0.3372 0.1587 0.0643 0.065 Uiso 1 1 calc R . .
C6 C 0.30599(6) 0.18838(8) 0.09783(4) 0.0617(7) Uani 1 1 d . . .
C7 C 0.26689(6) 0.19185(7) 0.11150(4) 0.0530(6) Uani 1 1 d . . .
H7 H 0.2641 0.2104 0.1278 0.064 Uiso 1 1 calc R . .
C8 C 0.27952(6) 0.10653(6) 0.03938(3) 0.0429(5) Uani 1 1 d . . .
C9 C 0.34557(7) 0.21197(8) 0.10950(4) 0.0687(7) Uani 1 1 d . . .
C10 C 0.37835(7) 0.22532(8) 0.09182(5) 0.0832(8) Uani 1 1 d . . .
H10 H 0.3758 0.2213 0.0714 0.100 Uiso 1 1 calc R . .
C11 C 0.41565(8) 0.24487(10) 0.10299(5) 0.1099(11) Uani 1 1 d . . .
H11 H 0.4379 0.2539 0.0902 0.132 Uiso 1 1 calc R . .
C12 C 0.42014(8) 0.25105(9) 0.13289(5) 0.0887(9) Uani 1 1 d . . .
C13 C 0.38467(6) 0.23935(8) 0.15127(4) 0.0706(8) Uani 1 1 d . . .
C14 C 0.34872(7) 0.22019(8) 0.13929(4) 0.0703(8) Uani 1 1 d . . .
H14 H 0.3254 0.2124 0.1516 0.084 Uiso 1 1 calc R . .
C15 C 0.38593(7) 0.24822(9) 0.18195(5) 0.0851(9) Uani 1 1 d . . .
C16 C 0.42584(6) 0.26901(8) 0.19304(4) 0.0647(7) Uani 1 1 d . . .
C17 C 0.45786(7) 0.28108(9) 0.17290(5) 0.0794(8) Uani 1 1 d . . .
C18 C 0.49600(8) 0.29986(9) 0.18545(5) 0.0956(9) Uani 1 1 d . . .
H18 H 0.5200 0.3053 0.1731 0.115 Uiso 1 1 calc R . .
C19 C 0.49926(7) 0.30999(8) 0.21355(4) 0.0768(8) Uani 1 1 d . . .
H19 H 0.5243 0.3243 0.2205 0.092 Uiso 1 1 calc R . .
C20 C 0.46515(6) 0.29945(7) 0.23316(4) 0.0646(7) Uani 1 1 d . . .
C21 C 0.42978(6) 0.27885(8) 0.22226(4) 0.0665(7) Uani 1 1 d . . .
H21 H 0.4071 0.2710 0.2351 0.080 Uiso 1 1 calc R . .
C22 C 0.46804(6) 0.31264(7) 0.26377(4) 0.0527(6) Uani 1 1 d . . .
C23 C 0.50789(6) 0.31451(7) 0.27857(4) 0.0541(6) Uani 1 1 d . . .
H23 H 0.5335 0.3062 0.2687 0.065 Uiso 1 1 calc R . .
C24 C 0.51060(5) 0.32839(6) 0.30744(4) 0.0437(5) Uani 1 1 d . . .
C25 C 0.47314(5) 0.34091(6) 0.32182(4) 0.0429(5) Uani 1 1 d . . .
H25 H 0.4748 0.3512 0.3412 0.051 Uiso 1 1 calc R . .
C26 C 0.43360(6) 0.33845(6) 0.30811(4) 0.0430(5) Uani 1 1 d . . .
C27 C 0.43087(6) 0.32414(6) 0.27951(4) 0.0462(6) Uani 1 1 d . . .
H27 H 0.4034 0.3221 0.2704 0.055 Uiso 1 1 calc R . .
C28 C 0.55261(5) 0.32945(6) 0.32304(4) 0.0389(5) Uani 1 1 d . . .
C29 C 0.39399(5) 0.35175(5) 0.32484(4) 0.0395(5) Uani 1 1 d . . .
C30 C 0.09054(6) 0.23469(5) 0.12207(4) 0.0384(5) Uani 1 1 d . . .
C31 C 0.04866(5) 0.26760(6) 0.08120(4) 0.0424(5) Uani 1 1 d . . .
H31 H 0.0512 0.2409 0.0711 0.051 Uiso 1 1 calc R . .
C32 C 0.02596(7) 0.30146(6) 0.06899(4) 0.0478(6) Uani 1 1 d . . .
C33 C 0.02206(7) 0.34089(6) 0.08415(4) 0.0561(6) Uani 1 1 d . . .
H33 H 0.0068 0.3643 0.0756 0.067 Uiso 1 1 calc R . .
C34 C 0.04055(7) 0.34559(6) 0.11170(4) 0.0566(6) Uani 1 1 d . . .
C35 C 0.06445(6) 0.31141(6) 0.12308(4) 0.0500(6) Uani 1 1 d . . .
H35 H 0.0787 0.3147 0.1413 0.060 Uiso 1 1 calc R . .
C36 C 0.06769(6) 0.27293(6) 0.10825(4) 0.0441(5) Uani 1 1 d . . .
C37 C 0.00170(6) 0.29587(6) 0.04087(4) 0.0449(6) Uani 1 1 d . . .
C38 C 0.03329(8) 0.38621(6) 0.12796(4) 0.0687(7) Uani 1 1 d . . .
C39 C 0.02300(7) 0.42415(6) 0.11311(5) 0.0631(7) Uani 1 1 d . . .
H39 H 0.0232 0.4241 0.0924 0.076 Uiso 1 1 calc R . .
C40 C 0.01213(8) 0.46304(6) 0.12820(4) 0.0655(7) Uani 1 1 d . . .
C41 C 0.01079(11) 0.46353(8) 0.15828(5) 0.1037(11) Uani 1 1 d . . .
C42 C 0.02047(13) 0.42541(8) 0.17323(5) 0.1338(14) Uani 1 1 d . . .
H42 H 0.0193 0.4250 0.1939 0.161 Uiso 1 1 calc R . .
C43 C 0.03205(13) 0.38715(8) 0.15783(5) 0.1361(14) Uani 1 1 d . . .
H43 H 0.0391 0.3618 0.1684 0.163 Uiso 1 1 calc R . .
C44 C 0.0000 0.5000 0.11215(6) 0.0643(10) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.03472(11) 0.03563(11) 0.03431(11) -0.01179(9) -0.00884(9) 0.00411(9)
Cu2 0.03520(11) 0.03218(10) 0.03099(10) -0.00835(9) -0.00700(9) 0.00203(9)
Cu3 0.02334(14) 0.06207(19) 0.02791(15) 0.000 0.000 -0.01059(14)
Cu4 0.02358(14) 0.0628(2) 0.03609(16) 0.000 0.000 -0.00985(14)
O1 0.0406(7) 0.0585(8) 0.0448(7) -0.0180(6) 0.0063(6) 0.0044(6)
O2 0.0434(7) 0.0466(7) 0.0356(6) -0.0160(6) 0.0008(6) 0.0011(6)
O3 0.0404(7) 0.0713(8) 0.0416(7) -0.0110(7) 0.0056(6) -0.0085(7)
O4 0.0408(7) 0.0783(9) 0.0458(7) -0.0196(7) 0.0055(6) -0.0073(7)
O5 0.0278(6) 0.0665(8) 0.0544(7) -0.0186(7) -0.0059(6) 0.0037(6)
O6 0.0411(7) 0.0533(7) 0.0468(7) -0.0147(6) 0.0001(6) 0.0064(6)
O7 0.0313(6) 0.0640(8) 0.0552(8) -0.0240(7) -0.0019(6) 0.0068(6)
O8 0.0300(6) 0.0565(7) 0.0427(7) -0.0117(6) 0.0024(6) 0.0000(6)
O9 0.0685(8) 0.0463(7) 0.0381(7) -0.0059(6) -0.0143(6) 0.0212(6)
O10 0.0565(7) 0.0382(7) 0.0454(7) -0.0051(6) -0.0186(6) 0.0089(6)
O11 0.0672(8) 0.0380(7) 0.0378(7) 0.0013(6) -0.0120(6) 0.0182(6)
O12 0.0789(9) 0.0350(7) 0.0474(7) 0.0061(6) -0.0193(7) 0.0125(7)
O13 0.0806(11) 0.252(2) 0.0603(10) -0.0374(13) 0.0177(9) -0.0738(12)
O14 0.315(4) 0.0630(15) 0.0758(17) 0.000 0.000 0.063(2)
O15 0.1117(12) 0.1034(11) 0.1255(11) -0.0813(9) -0.0580(10) 0.0156(10)
O16 0.0766(10) 0.0612(8) 0.0745(9) -0.0296(8) -0.0025(8) -0.0017(8)
O17 0.0354(11) 0.1041(17) 0.0994(16) 0.000 0.000 -0.0160(11)
O18 0.0190(11) 0.150(2) 0.231(3) 0.000 0.000 -0.0192(13)
N1 0.0512(10) 0.195(2) 0.0516(11) -0.0349(13) 0.0165(9) -0.0443(12)
N2 0.333(5) 0.0574(16) 0.0362(15) 0.000 0.000 0.084(2)
C1 0.0372(10) 0.0462(10) 0.0430(10) -0.0078(9) -0.0086(8) 0.0110(9)
C2 0.0413(10) 0.0478(10) 0.0337(9) -0.0028(9) -0.0004(8) 0.0095(9)
C3 0.0462(10) 0.0487(11) 0.0354(10) 0.0044(9) 0.0013(9) -0.0010(9)
C4 0.0492(11) 0.0577(11) 0.0305(9) -0.0014(9) 0.0043(9) 0.0069(10)
C5 0.0362(10) 0.0877(15) 0.0388(11) -0.0051(11) 0.0035(9) 0.0004(10)
C6 0.0423(11) 0.1056(17) 0.0370(10) -0.0155(11) -0.0022(9) -0.0148(11)
C7 0.0475(11) 0.0753(14) 0.0362(10) -0.0062(10) -0.0014(9) 0.0061(11)
C8 0.0401(10) 0.0671(12) 0.0216(8) -0.0040(9) 0.0037(8) -0.0040(9)
C9 0.0580(13) 0.1048(17) 0.0433(11) -0.0225(12) 0.0045(10) -0.0113(13)
C10 0.0589(13) 0.149(2) 0.0420(12) -0.0282(13) 0.0130(11) -0.0441(14)
C11 0.0785(15) 0.210(3) 0.0416(12) -0.0371(16) 0.0245(12) -0.0657(17)
C12 0.0629(14) 0.140(2) 0.0635(14) -0.0362(14) 0.0121(12) -0.0414(14)
C13 0.0414(11) 0.1204(18) 0.0500(12) -0.0224(13) 0.0090(10) -0.0232(12)
C14 0.0572(13) 0.1078(18) 0.0460(12) -0.0196(13) 0.0050(11) -0.0108(13)
C15 0.0522(13) 0.149(2) 0.0536(13) -0.0280(15) 0.0134(11) -0.0298(14)
C16 0.0398(11) 0.1012(17) 0.0530(12) -0.0205(12) 0.0099(10) -0.0098(12)
C17 0.0518(12) 0.130(2) 0.0566(13) -0.0286(14) 0.0172(11) -0.0187(14)
C18 0.0649(14) 0.144(2) 0.0779(15) -0.0433(15) 0.0297(13) -0.0468(14)
C19 0.0502(12) 0.135(2) 0.0453(11) -0.0261(13) 0.0091(10) -0.0252(13)
C20 0.0470(11) 0.1001(16) 0.0467(11) -0.0275(11) 0.0082(10) -0.0089(12)
C21 0.0425(11) 0.1102(17) 0.0469(11) -0.0274(12) 0.0037(10) -0.0131(12)
C22 0.0441(11) 0.0717(13) 0.0423(11) -0.0076(10) -0.0016(9) -0.0099(10)
C23 0.0386(10) 0.0722(13) 0.0517(11) -0.0157(10) 0.0090(9) -0.0039(10)
C24 0.0299(9) 0.0504(11) 0.0508(11) -0.0108(9) -0.0005(9) -0.0024(8)
C25 0.0375(10) 0.0442(10) 0.0471(10) -0.0055(9) 0.0033(9) 0.0023(9)
C26 0.0337(9) 0.0508(11) 0.0446(10) -0.0069(9) 0.0002(8) 0.0016(9)
C27 0.0343(10) 0.0589(12) 0.0453(11) -0.0076(10) -0.0021(9) 0.0023(9)
C28 0.0263(9) 0.0392(10) 0.0512(11) -0.0043(9) 0.0000(8) -0.0011(8)
C29 0.0295(9) 0.0404(10) 0.0485(10) -0.0154(8) -0.0080(8) 0.0042(8)
C30 0.0411(10) 0.0346(9) 0.0395(10) -0.0054(8) -0.0044(8) 0.0126(8)
C31 0.0446(10) 0.0450(10) 0.0375(10) -0.0001(9) -0.0002(9) 0.0157(9)
C32 0.0707(13) 0.0383(10) 0.0343(10) 0.0035(8) -0.0067(10) 0.0092(10)
C33 0.0834(14) 0.0366(10) 0.0483(11) 0.0004(9) -0.0118(11) 0.0178(10)
C34 0.0776(14) 0.0432(11) 0.0489(12) 0.0061(10) -0.0127(11) 0.0117(10)
C35 0.0706(13) 0.0369(10) 0.0424(11) -0.0006(9) -0.0097(10) 0.0091(10)
C36 0.0491(11) 0.0449(10) 0.0383(10) -0.0017(9) -0.0016(9) 0.0094(9)
C37 0.0649(12) 0.0417(10) 0.0280(9) 0.0034(8) 0.0005(9) 0.0127(9)
C38 0.1178(18) 0.0360(11) 0.0522(12) -0.0021(10) -0.0151(13) 0.0281(12)
C39 0.0949(16) 0.0401(11) 0.0543(12) -0.0060(10) -0.0094(12) 0.0131(11)
C40 0.1178(18) 0.0366(10) 0.0421(11) -0.0048(9) 0.0014(12) 0.0198(12)
C41 0.196(3) 0.0629(14) 0.0523(14) -0.0012(12) -0.0087(18) 0.0489(17)
C42 0.312(4) 0.0562(14) 0.0326(12) 0.0005(11) -0.0032(19) 0.067(2)
C43 0.288(4) 0.0605(16) 0.0595(15) -0.0006(13) -0.048(2) 0.048(2)
C44 0.115(2) 0.0426(16) 0.0355(15) 0.000 0.000 0.0222(17)

_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 O7 1.9403(12) 5_455 ?
Cu1 O1 1.9432(12) . ?
Cu1 O9 1.9455(12) . ?
Cu1 O5 1.9495(12) 8 ?
Cu1 O15 2.1421(16) . ?
Cu1 Cu2 2.6570(4) . ?
Cu2 O2 1.9499(12) . ?
Cu2 O10 1.9579(12) . ?
Cu2 O6 1.9593(12) 8 ?
Cu2 O8 1.9645(12) 5_455 ?
Cu2 O16 2.1214(15) . ?
Cu3 O4 1.9465(13) 11 ?
Cu3 O4 1.9466(13) . ?
Cu3 O12 1.9653(13) 10 ?
Cu3 O12 1.9653(13) 4 ?
Cu3 O17 2.1367(19) . ?
Cu3 Cu4 2.6649(6) . ?
Cu4 O3 1.9549(13) 11 ?
Cu4 O3 1.9550(13) . ?
Cu4 O11 1.9679(12) 10 ?
Cu4 O11 1.9679(12) 4 ?
Cu4 O18 2.140(2) . ?
O1 C1 1.262(2) . ?
O2 C1 1.258(2) . ?
O3 C8 1.246(2) . ?
O4 C8 1.277(2) . ?
O5 C29 1.251(2) . ?
O5 Cu1 1.9497(12) 8 ?
O6 C29 1.266(2) . ?
O6 Cu2 1.9593(12) 8 ?
O7 C28 1.273(2) . ?
O7 Cu1 1.9405(12) 5 ?
O8 C28 1.261(2) . ?
O8 Cu2 1.9645(12) 5 ?
O9 C30 1.263(2) . ?
O10 C30 1.251(2) . ?
O11 C37 1.238(2) . ?
O11 Cu4 1.9679(12) 2 ?
O12 C37 1.286(2) . ?
O12 Cu3 1.9651(13) 2 ?
O13 C15 1.205(3) . ?
O14 C44 1.257(4) . ?
N1 C17 1.335(3) . ?
N1 C12 1.363(3) . ?
N1 H1 0.8800 . ?
N2 C41 1.340(3) . ?
N2 C41 1.341(3) 3_565 ?
N2 H2 0.8800 . ?
C1 C2 1.510(2) . ?
C2 C3 1.380(2) . ?
C2 C7 1.387(3) . ?
C3 C4 1.373(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(3) . ?
C4 C8 1.502(2) . ?
C5 C6 1.386(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.369(3) . ?
C6 C9 1.525(3) . ?
C7 H7 0.9500 . ?
C9 C10 1.365(3) . ?
C9 C14 1.396(3) . ?
C10 C11 1.402(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.433(3) . ?
C13 C14 1.377(3) . ?
C13 C15 1.437(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.485(3) . ?
C16 C21 1.383(3) . ?
C16 C17 1.407(3) . ?
C17 C18 1.438(3) . ?
C18 C19 1.333(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.427(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.364(3) . ?
C20 C22 1.468(3) . ?
C21 H21 0.9500 . ?
C22 C27 1.406(3) . ?
C22 C23 1.411(3) . ?
C23 C24 1.397(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(2) . ?
C24 C28 1.486(2) . ?
C25 C26 1.380(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.390(3) . ?
C26 C29 1.506(2) . ?
C27 H27 0.9500 . ?
C30 C36 1.520(2) . ?
C31 C32 1.382(2) . ?
C31 C36 1.386(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.412(3) . ?
C32 C37 1.505(3) . ?
C33 C34 1.398(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(3) . ?
C34 C38 1.481(3) . ?
C35 C36 1.378(3) . ?
C35 H35 0.9500 . ?
C38 C43 1.374(3) . ?
C38 C39 1.396(3) . ?
C39 C40 1.431(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(3) . ?
C40 C44 1.413(2) . ?
C41 C42 1.399(3) . ?
C42 C43 1.427(4) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C40 1.413(2) 3_565 ?

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
O7 Cu1 O1 168.55(5) 5_455 . ?
O7 Cu1 O9 88.26(5) 5_455 . ?
O1 Cu1 O9 89.61(5) . . ?
O7 Cu1 O5 90.56(5) 5_455 8 ?
O1 Cu1 O5 89.03(5) . 8 ?
O9 Cu1 O5 167.19(5) . 8 ?
O7 Cu1 O15 93.47(6) 5_455 . ?
O1 Cu1 O15 97.98(6) . . ?
O9 Cu1 O15 98.87(6) . . ?
O5 Cu1 O15 93.93(6) 8 . ?
O7 Cu1 Cu2 82.67(4) 5_455 . ?
O1 Cu1 Cu2 85.93(4) . . ?
O9 Cu1 Cu2 84.84(4) . . ?
O5 Cu1 Cu2 82.36(4) 8 . ?
O15 Cu1 Cu2 174.59(5) . . ?
O2 Cu2 O10 91.42(5) . . ?
O2 Cu2 O6 89.43(5) . 8 ?
O10 Cu2 O6 167.75(5) . 8 ?
O2 Cu2 O8 166.96(5) . 5_455 ?
O10 Cu2 O8 88.16(5) . 5_455 ?
O6 Cu2 O8 88.27(5) 8 5_455 ?
O2 Cu2 O16 97.06(5) . . ?
O10 Cu2 O16 95.05(5) . . ?
O6 Cu2 O16 96.97(5) 8 . ?
O8 Cu2 O16 95.96(5) 5_455 . ?
O2 Cu2 Cu1 81.83(4) . . ?
O10 Cu2 Cu1 82.66(4) . . ?
O6 Cu2 Cu1 85.37(4) 8 . ?
O8 Cu2 Cu1 85.19(4) 5_455 . ?
O16 Cu2 Cu1 177.41(4) . . ?
O4 Cu3 O4 88.24(8) 11 . ?
O4 Cu3 O12 88.89(6) 11 10 ?
O4 Cu3 O12 168.30(5) . 10 ?
O4 Cu3 O12 168.30(5) 11 4 ?
O4 Cu3 O12 88.89(6) . 4 ?
O12 Cu3 O12 91.65(8) 10 4 ?
O4 Cu3 O17 95.66(6) 11 . ?
O4 Cu3 O17 95.66(6) . . ?
O12 Cu3 O17 95.91(6) 10 . ?
O12 Cu3 O17 95.91(6) 4 . ?
O4 Cu3 Cu4 85.49(4) 11 . ?
O4 Cu3 Cu4 85.49(4) . . ?
O12 Cu3 Cu4 82.98(4) 10 . ?
O12 Cu3 Cu4 82.98(4) 4 . ?
O17 Cu3 Cu4 178.38(6) . . ?
O3 Cu4 O3 90.31(8) 11 . ?
O3 Cu4 O11 87.71(5) 11 10 ?
O3 Cu4 O11 167.67(5) . 10 ?
O3 Cu4 O11 167.67(5) 11 4 ?
O3 Cu4 O11 87.71(5) . 4 ?
O11 Cu4 O11 91.63(7) 10 4 ?
O3 Cu4 O18 96.17(7) 11 . ?
O3 Cu4 O18 96.17(7) . . ?
O11 Cu4 O18 96.14(7) 10 . ?
O11 Cu4 O18 96.14(7) 4 . ?
O3 Cu4 Cu3 82.37(4) 11 . ?
O3 Cu4 Cu3 82.37(4) . . ?
O11 Cu4 Cu3 85.31(3) 10 . ?
O11 Cu4 Cu3 85.31(3) 4 . ?
O18 Cu4 Cu3 177.91(8) . . ?
C1 O1 Cu1 120.50(11) . . ?
C1 O2 Cu2 124.94(11) . . ?
C8 O3 Cu4 124.70(11) . . ?
C8 O4 Cu3 120.65(12) . . ?
C29 O5 Cu1 125.09(11) . 8 ?
C29 O6 Cu2 120.66(11) . 8 ?
C28 O7 Cu1 124.58(11) . 5 ?
C28 O8 Cu2 120.41(11) . 5 ?
C30 O9 Cu1 120.67(11) . . ?
C30 O10 Cu2 123.55(11) . . ?
C37 O11 Cu4 120.65(12) . 2 ?
C37 O12 Cu3 122.50(11) . 2 ?
C17 N1 C12 122.83(19) . . ?
C17 N1 H1 118.6 . . ?
C12 N1 H1 118.6 . . ?
C41 N2 C41 123.1(3) . 3_565 ?
C41 N2 H2 118.5 . . ?
C41 N2 H2 118.5 3_565 . ?
O2 C1 O1 126.27(16) . . ?
O2 C1 C2 117.85(15) . . ?
O1 C1 C2 115.87(15) . . ?
C3 C2 C7 119.36(17) . . ?
C3 C2 C1 119.77(16) . . ?
C7 C2 C1 120.79(16) . . ?
C4 C3 C2 120.58(17) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 119.65(17) . . ?
C3 C4 C8 120.99(17) . . ?
C5 C4 C8 119.23(16) . . ?
C6 C5 C4 119.56(17) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 119.58(19) . . ?
C7 C6 C9 120.84(18) . . ?
C5 C6 C9 119.49(17) . . ?
C6 C7 C2 121.25(18) . . ?
C6 C7 H7 119.4 . . ?
C2 C7 H7 119.4 . . ?
O3 C8 O4 126.46(16) . . ?
O3 C8 C4 117.36(15) . . ?
O4 C8 C4 116.15(16) . . ?
C10 C9 C14 118.5(2) . . ?
C10 C9 C6 122.30(18) . . ?
C14 C9 C6 119.23(19) . . ?
C9 C10 C11 121.8(2) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
N1 C12 C11 122.4(2) . . ?
N1 C12 C13 119.4(2) . . ?
C11 C12 C13 118.0(2) . . ?
C14 C13 C12 119.59(19) . . ?
C14 C13 C15 119.79(19) . . ?
C12 C13 C15 120.6(2) . . ?
C13 C14 C9 121.8(2) . . ?
C13 C14 H14 119.1 . . ?
C9 C14 H14 119.1 . . ?
O13 C15 C13 122.6(2) . . ?
O13 C15 C16 121.2(2) . . ?
C13 C15 C16 116.26(19) . . ?
C21 C16 C17 121.2(2) . . ?
C21 C16 C15 120.17(18) . . ?
C17 C16 C15 118.47(19) . . ?
N1 C17 C16 122.2(2) . . ?
N1 C17 C18 122.3(2) . . ?
C16 C17 C18 115.0(2) . . ?
C19 C18 C17 123.1(2) . . ?
C19 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
C18 C19 C20 120.1(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 118.04(19) . . ?
C21 C20 C22 122.13(18) . . ?
C19 C20 C22 119.76(18) . . ?
C20 C21 C16 122.09(19) . . ?
C20 C21 H21 119.0 . . ?
C16 C21 H21 119.0 . . ?
C27 C22 C23 117.28(17) . . ?
C27 C22 C20 120.91(17) . . ?
C23 C22 C20 121.81(17) . . ?
C24 C23 C22 121.54(17) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C25 C24 C23 119.13(16) . . ?
C25 C24 C28 119.69(16) . . ?
C23 C24 C28 121.17(16) . . ?
C26 C25 C24 120.57(17) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 120.25(16) . . ?
C25 C26 C29 118.38(16) . . ?
C27 C26 C29 121.37(16) . . ?
C26 C27 C22 121.17(17) . . ?
C26 C27 H27 119.4 . . ?
C22 C27 H27 119.4 . . ?
O8 C28 O7 126.04(15) . . ?
O8 C28 C24 117.66(15) . . ?
O7 C28 C24 116.30(15) . . ?
O5 C29 O6 126.16(16) . . ?
O5 C29 C26 116.57(15) . . ?
O6 C29 C26 117.20(15) . . ?
O10 C30 O9 126.63(16) . . ?
O10 C30 C36 117.16(15) . . ?
O9 C30 C36 116.21(15) . . ?
C32 C31 C36 119.38(17) . . ?
C32 C31 H31 120.3 . . ?
C36 C31 H31 120.3 . . ?
C31 C32 C33 120.00(17) . . ?
C31 C32 C37 121.04(16) . . ?
C33 C32 C37 118.72(16) . . ?
C34 C33 C32 120.15(17) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C35 C34 C33 118.60(18) . . ?
C35 C34 C38 122.49(18) . . ?
C33 C34 C38 118.90(18) . . ?
C36 C35 C34 120.70(18) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C31 121.08(17) . . ?
C35 C36 C30 120.12(16) . . ?
C31 C36 C30 118.73(16) . . ?
O11 C37 O12 127.49(16) . . ?
O11 C37 C32 117.92(16) . . ?
O12 C37 C32 114.55(15) . . ?
C43 C38 C39 117.7(2) . . ?
C43 C38 C34 121.76(19) . . ?
C39 C38 C34 120.25(18) . . ?
C38 C39 C40 121.75(19) . . ?
C38 C39 H39 119.1 . . ?
C40 C39 H39 119.1 . . ?
C41 C40 C44 120.3(2) . . ?
C41 C40 C39 120.05(19) . . ?
C44 C40 C39 119.49(18) . . ?
N2 C41 C40 119.5(2) . . ?
N2 C41 C42 122.1(2) . . ?
C40 C41 C42 118.4(2) . . ?
C41 C42 C43 120.8(2) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 H42 119.6 . . ?
C38 C43 C42 121.4(2) . . ?
C38 C43 H43 119.3 . . ?
C42 C43 H43 119.3 . . ?
O14 C44 C40 121.46(12) . 3_565 ?
O14 C44 C40 121.47(12) . . ?
C40 C44 C40 117.1(2) 3_565 . ?

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
O7 Cu1 Cu2 O2 -174.09(5) 5_455 . . . ?
O1 Cu1 Cu2 O2 4.79(5) . . . . ?
O9 Cu1 Cu2 O2 -85.19(5) . . . . ?
O5 Cu1 Cu2 O2 94.35(5) 8 . . . ?
O15 Cu1 Cu2 O2 141.2(5) . . . . ?
O7 Cu1 Cu2 O10 -81.59(5) 5_455 . . . ?
O1 Cu1 Cu2 O10 97.29(5) . . . . ?
O9 Cu1 Cu2 O10 7.31(5) . . . . ?
O5 Cu1 Cu2 O10 -173.15(5) 8 . . . ?
O15 Cu1 Cu2 O10 -126.3(5) . . . . ?
O7 Cu1 Cu2 O6 95.82(5) 5_455 . . 8 ?
O1 Cu1 Cu2 O6 -85.31(5) . . . 8 ?
O9 Cu1 Cu2 O6 -175.28(5) . . . 8 ?
O5 Cu1 Cu2 O6 4.26(5) 8 . . 8 ?
O15 Cu1 Cu2 O6 51.1(5) . . . 8 ?
O7 Cu1 Cu2 O8 7.17(5) 5_455 . . 5_455 ?
O1 Cu1 Cu2 O8 -173.95(5) . . . 5_455 ?
O9 Cu1 Cu2 O8 96.07(5) . . . 5_455 ?
O5 Cu1 Cu2 O8 -84.39(5) 8 . . 5_455 ?
O15 Cu1 Cu2 O8 -37.5(5) . . . 5_455 ?
O7 Cu1 Cu2 O16 -109.4(9) 5_455 . . . ?
O1 Cu1 Cu2 O16 69.5(9) . . . . ?
O9 Cu1 Cu2 O16 -20.5(9) . . . . ?
O5 Cu1 Cu2 O16 159.1(9) 8 . . . ?
O15 Cu1 Cu2 O16 -154.0(10) . . . . ?
O4 Cu3 Cu4 O3 1.38(5) 11 . . 11 ?
O4 Cu3 Cu4 O3 89.97(6) . . . 11 ?
O12 Cu3 Cu4 O3 -88.06(6) 10 . . 11 ?
O12 Cu3 Cu4 O3 179.40(5) 4 . . 11 ?
O17 Cu3 Cu4 O3 -134.33(4) . . . 11 ?
O4 Cu3 Cu4 O3 -89.97(6) 11 . . . ?
O4 Cu3 Cu4 O3 -1.38(5) . . . . ?
O12 Cu3 Cu4 O3 -179.40(5) 10 . . . ?
O12 Cu3 Cu4 O3 88.06(6) 4 . . . ?
O17 Cu3 Cu4 O3 134.33(4) . . . . ?
O4 Cu3 Cu4 O11 89.69(6) 11 . . 10 ?
O4 Cu3 Cu4 O11 178.28(5) . . . 10 ?
O12 Cu3 Cu4 O11 0.26(5) 10 . . 10 ?
O12 Cu3 Cu4 O11 -92.29(5) 4 . . 10 ?
O17 Cu3 Cu4 O11 -46.02(4) . . . 10 ?
O4 Cu3 Cu4 O11 -178.28(5) 11 . . 4 ?
O4 Cu3 Cu4 O11 -89.69(6) . . . 4 ?
O12 Cu3 Cu4 O11 92.29(5) 10 . . 4 ?
O12 Cu3 Cu4 O11 -0.26(5) 4 . . 4 ?
O17 Cu3 Cu4 O11 46.02(4) . . . 4 ?
O4 Cu3 Cu4 O18 -44.29(4) 11 . . . ?
O4 Cu3 Cu4 O18 44.30(4) . . . . ?
O12 Cu3 Cu4 O18 -133.73(4) 10 . . . ?
O12 Cu3 Cu4 O18 133.73(4) 4 . . . ?
O17 Cu3 Cu4 O18 180.0 . . . . ?
O7 Cu1 O1 C1 1.6(3) 5_455 . . . ?
O9 Cu1 O1 C1 80.80(13) . . . . ?
O5 Cu1 O1 C1 -86.46(13) 8 . . . ?
O15 Cu1 O1 C1 179.71(13) . . . . ?
Cu2 Cu1 O1 C1 -4.05(13) . . . . ?
O10 Cu2 O2 C1 -89.72(14) . . . . ?
O6 Cu2 O2 C1 78.05(14) 8 . . . ?
O8 Cu2 O2 C1 -1.8(3) 5_455 . . . ?
O16 Cu2 O2 C1 175.01(14) . . . . ?
Cu1 Cu2 O2 C1 -7.35(13) . . . . ?
O3 Cu4 O3 C8 -83.71(15) 11 . . . ?
O11 Cu4 O3 C8 -3.1(3) 10 . . . ?
O11 Cu4 O3 C8 84.12(14) 4 . . . ?
O18 Cu4 O3 C8 -179.94(15) . . . . ?
Cu3 Cu4 O3 C8 -1.45(14) . . . . ?
O4 Cu3 O4 C8 90.11(14) 11 . . . ?
O12 Cu3 O4 C8 14.2(4) 10 . . . ?
O12 Cu3 O4 C8 -78.55(13) 4 . . . ?
O17 Cu3 O4 C8 -174.37(13) . . . . ?
Cu4 Cu3 O4 C8 4.49(13) . . . . ?
O7 Cu1 O9 C30 70.01(13) 5_455 . . . ?
O1 Cu1 O9 C30 -98.74(13) . . . . ?
O5 Cu1 O9 C30 -14.9(3) 8 . . . ?
O15 Cu1 O9 C30 163.25(13) . . . . ?
Cu2 Cu1 O9 C30 -12.79(13) . . . . ?
O2 Cu2 O10 C30 77.29(14) . . . . ?
O6 Cu2 O10 C30 -16.6(3) 8 . . . ?
O8 Cu2 O10 C30 -89.67(14) 5_455 . . . ?
O16 Cu2 O10 C30 174.51(14) . . . . ?
Cu1 Cu2 O10 C30 -4.28(13) . . . . ?
Cu2 O2 C1 O1 7.0(3) . . . . ?
Cu2 O2 C1 C2 -171.83(11) . . . . ?
Cu1 O1 C1 O2 -0.1(2) . . . . ?
Cu1 O1 C1 C2 178.69(11) . . . . ?
O2 C1 C2 C3 178.04(16) . . . . ?
O1 C1 C2 C3 -0.9(2) . . . . ?
O2 C1 C2 C7 1.2(3) . . . . ?
O1 C1 C2 C7 -177.73(17) . . . . ?
C7 C2 C3 C4 1.2(3) . . . . ?
C1 C2 C3 C4 -175.65(16) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C2 C3 C4 C8 174.98(16) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C8 C4 C5 C6 -175.78(18) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C4 C5 C6 C9 177.03(19) . . . . ?
C5 C6 C7 C2 0.2(3) . . . . ?
C9 C6 C7 C2 -176.59(19) . . . . ?
C3 C2 C7 C6 -0.9(3) . . . . ?
C1 C2 C7 C6 175.95(18) . . . . ?
Cu4 O3 C8 O4 5.8(3) . . . . ?
Cu4 O3 C8 C4 -176.30(11) . . . . ?
Cu3 O4 C8 O3 -7.4(3) . . . . ?
Cu3 O4 C8 C4 174.61(12) . . . . ?
C3 C4 C8 O3 7.8(3) . . . . ?
C5 C4 C8 O3 -176.33(17) . . . . ?
C3 C4 C8 O4 -174.01(17) . . . . ?
C5 C4 C8 O4 1.8(3) . . . . ?
C7 C6 C9 C10 -150.9(2) . . . . ?
C5 C6 C9 C10 32.4(3) . . . . ?
C7 C6 C9 C14 29.3(3) . . . . ?
C5 C6 C9 C14 -147.4(2) . . . . ?
C14 C9 C10 C11 3.3(4) . . . . ?
C6 C9 C10 C11 -176.5(2) . . . . ?
C9 C10 C11 C12 0.2(4) . . . . ?
C17 N1 C12 C11 172.8(3) . . . . ?
C17 N1 C12 C13 -1.5(4) . . . . ?
C10 C11 C12 N1 -178.2(3) . . . . ?
C10 C11 C12 C13 -3.8(4) . . . . ?
N1 C12 C13 C14 178.4(2) . . . . ?
C11 C12 C13 C14 3.9(4) . . . . ?
N1 C12 C13 C15 -0.3(4) . . . . ?
C11 C12 C13 C15 -174.8(3) . . . . ?
C12 C13 C14 C9 -0.4(4) . . . . ?
C15 C13 C14 C9 178.3(2) . . . . ?
C10 C9 C14 C13 -3.2(4) . . . . ?
C6 C9 C14 C13 176.6(2) . . . . ?
C14 C13 C15 O13 1.0(4) . . . . ?
C12 C13 C15 O13 179.7(3) . . . . ?
C14 C13 C15 C16 -179.9(2) . . . . ?
C12 C13 C15 C16 -1.1(4) . . . . ?
O13 C15 C16 C21 -1.0(4) . . . . ?
C13 C15 C16 C21 179.8(2) . . . . ?
O13 C15 C16 C17 -176.6(3) . . . . ?
C13 C15 C16 C17 4.2(4) . . . . ?
C12 N1 C17 C16 4.9(4) . . . . ?
C12 N1 C17 C18 176.4(3) . . . . ?
C21 C16 C17 N1 178.3(2) . . . . ?
C15 C16 C17 N1 -6.2(4) . . . . ?
C21 C16 C17 C18 6.2(4) . . . . ?
C15 C16 C17 C18 -178.3(2) . . . . ?
N1 C17 C18 C19 -179.7(3) . . . . ?
C16 C17 C18 C19 -7.6(4) . . . . ?
C17 C18 C19 C20 4.6(4) . . . . ?
C18 C19 C20 C21 0.2(4) . . . . ?
C18 C19 C20 C22 -177.0(2) . . . . ?
C19 C20 C21 C16 -1.5(4) . . . . ?
C22 C20 C21 C16 175.6(2) . . . . ?
C17 C16 C21 C20 -2.0(4) . . . . ?
C15 C16 C21 C20 -177.4(2) . . . . ?
C21 C20 C22 C27 -30.9(3) . . . . ?
C19 C20 C22 C27 146.2(2) . . . . ?
C21 C20 C22 C23 149.4(2) . . . . ?
C19 C20 C22 C23 -33.6(3) . . . . ?
C27 C22 C23 C24 -1.8(3) . . . . ?
C20 C22 C23 C24 177.98(19) . . . . ?
C22 C23 C24 C25 -0.4(3) . . . . ?
C22 C23 C24 C28 178.80(18) . . . . ?
C23 C24 C25 C26 2.0(3) . . . . ?
C28 C24 C25 C26 -177.29(17) . . . . ?
C24 C25 C26 C27 -1.2(3) . . . . ?
C24 C25 C26 C29 179.03(16) . . . . ?
C25 C26 C27 C22 -1.2(3) . . . . ?
C29 C26 C27 C22 178.61(17) . . . . ?
C23 C22 C27 C26 2.6(3) . . . . ?
C20 C22 C27 C26 -177.17(19) . . . . ?
Cu2 O8 C28 O7 9.0(2) 5 . . . ?
Cu2 O8 C28 C24 -170.87(12) 5 . . . ?
Cu1 O7 C28 O8 0.8(3) 5 . . . ?
Cu1 O7 C28 C24 -179.33(11) 5 . . . ?
C25 C24 C28 O8 169.43(16) . . . . ?
C23 C24 C28 O8 -9.8(3) . . . . ?
C25 C24 C28 O7 -10.4(3) . . . . ?
C23 C24 C28 O7 170.32(17) . . . . ?
Cu1 O5 C29 O6 2.7(3) 8 . . . ?
Cu1 O5 C29 C26 179.42(11) 8 . . . ?
Cu2 O6 C29 O5 3.3(2) 8 . . . ?
Cu2 O6 C29 C26 -173.43(12) 8 . . . ?
C25 C26 C29 O5 18.4(2) . . . . ?
C27 C26 C29 O5 -161.38(17) . . . . ?
C25 C26 C29 O6 -164.58(17) . . . . ?
C27 C26 C29 O6 15.6(3) . . . . ?
Cu2 O10 C30 O9 -4.6(3) . . . . ?
Cu2 O10 C30 C36 175.87(11) . . . . ?
Cu1 O9 C30 O10 14.5(2) . . . . ?
Cu1 O9 C30 C36 -165.93(11) . . . . ?
C36 C31 C32 C33 -0.5(3) . . . . ?
C36 C31 C32 C37 -174.80(17) . . . . ?
C31 C32 C33 C34 -1.0(3) . . . . ?
C37 C32 C33 C34 173.49(19) . . . . ?
C32 C33 C34 C35 3.0(3) . . . . ?
C32 C33 C34 C38 -175.7(2) . . . . ?
C33 C34 C35 C36 -3.7(3) . . . . ?
C38 C34 C35 C36 174.9(2) . . . . ?
C34 C35 C36 C31 2.4(3) . . . . ?
C34 C35 C36 C30 -174.68(18) . . . . ?
C32 C31 C36 C35 -0.2(3) . . . . ?
C32 C31 C36 C30 176.87(17) . . . . ?
O10 C30 C36 C35 -9.0(3) . . . . ?
O9 C30 C36 C35 171.36(17) . . . . ?
O10 C30 C36 C31 173.88(16) . . . . ?
O9 C30 C36 C31 -5.7(2) . . . . ?
Cu4 O11 C37 O12 -12.9(3) 2 . . . ?
Cu4 O11 C37 C32 164.75(13) 2 . . . ?
Cu3 O12 C37 O11 12.7(3) 2 . . . ?
Cu3 O12 C37 C32 -164.98(12) 2 . . . ?
C31 C32 C37 O11 7.9(3) . . . . ?
C33 C32 C37 O11 -166.52(18) . . . . ?
C31 C32 C37 O12 -174.21(17) . . . . ?
C33 C32 C37 O12 11.4(3) . . . . ?
C35 C34 C38 C43 -29.1(4) . . . . ?
C33 C34 C38 C43 149.6(3) . . . . ?
C35 C34 C38 C39 157.6(2) . . . . ?
C33 C34 C38 C39 -23.7(3) . . . . ?
C43 C38 C39 C40 0.9(4) . . . . ?
C34 C38 C39 C40 174.5(2) . . . . ?
C38 C39 C40 C41 -1.3(4) . . . . ?
C38 C39 C40 C44 -177.0(2) . . . . ?
C41 N2 C41 C40 1.7(2) 3_565 . . . ?
C41 N2 C41 C42 -177.7(4) 3_565 . . . ?
C44 C40 C41 N2 -3.4(4) . . . . ?
C39 C40 C41 N2 -179.1(2) . . . . ?
C44 C40 C41 C42 176.0(3) . . . . ?
C39 C40 C41 C42 0.3(4) . . . . ?
N2 C41 C42 C43 -179.7(3) . . . . ?
C40 C41 C42 C43 0.9(5) . . . . ?
C39 C38 C43 C42 0.3(5) . . . . ?
C34 C38 C43 C42 -173.2(3) . . . . ?
C41 C42 C43 C38 -1.3(6) . . . . ?
C41 C40 C44 O14 -178.3(2) . . . . ?
C39 C40 C44 O14 -2.6(3) . . . . ?
C41 C40 C44 C40 1.7(2) . . . 3_565 ?
C39 C40 C44 C40 177.4(3) . . . 3_565 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.10
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.270
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.059
_database_code_depnum_ccdc_archive 'CCDC 965271'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C156 H168 Cu4 N16 O32'
_chemical_formula_sum            'C156 H168 Cu4 N16 O32'
_chemical_formula_weight         3033.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   16.1715(16)
_cell_length_b                   16.3070(16)
_cell_length_c                   17.9780(18)
_cell_angle_alpha                79.1310(10)
_cell_angle_beta                 71.7320(10)
_cell_angle_gamma                86.3630(10)
_cell_volume                     4421.2(8)
_cell_formula_units_Z            1
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      28.56

_exptl_crystal_description       block
_exptl_crystal_colour            'Black green'
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1204
_exptl_absorpt_coefficient_mu    0.523
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8179
_exptl_absorpt_correction_T_max  0.8673
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 

The contribution of the disordered atoms were subtracted from the reflection data by the SQUEEZE method
Because of the free guest molecules are disordered in the compound, so the correct and complete framework formular should be [Cu4(o-ADDB)4(DMA)4]8DMA 
;

_diffrn_ambient_temperature      110(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 APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            44616
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         25.50
_reflns_number_total             16420
_reflns_number_gt                11961
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX-II'
_computing_cell_refinement       'Bruker  SAINT'
_computing_data_reduction        'Bruker  SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ 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/[\s^2^(Fo^2^)+(0.1242P)^2^+0.5893P] where P=(Fo^2^+2Fc^2^)/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         16420
_refine_ls_number_parameters     722
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.2095
_refine_ls_wR_factor_gt          0.1992
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_restrained_S_all      1.176
_refine_ls_shift/su_max          0.102
_refine_ls_shift/su_mean         0.003

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 0.764541(10) 0.616630(11) 0.061817(9) 0.03899(5) Uani 1 1 d . . .
Cu2 Cu 0.680147(10) 0.576141(11) 0.213435(9) 0.03831(5) Uani 1 1 d . . .
O1 O 0.77295(6) 0.49510(6) 0.06495(5) 0.0429(3) Uani 1 1 d . . .
O2 O 0.71843(6) 0.46277(6) 0.19805(5) 0.0431(3) Uani 1 1 d . . .
O3 O 0.25899(7) 0.26823(6) 0.91771(6) 0.0489(3) Uani 1 1 d . . .
O4 O 0.34729(7) 0.30475(6) 0.79255(6) 0.0499(3) Uani 1 1 d . . .
O5 O 0.13115(6) 0.38704(7) 0.90199(5) 0.0462(3) Uani 1 1 d . . .
O6 O 0.20944(6) 0.40263(7) 0.77235(5) 0.0452(3) Uani 1 1 d . . .
O7 O 0.64789(6) 0.61433(7) 0.04919(5) 0.0454(3) Uani 1 1 d . . .
O8 O 0.58115(6) 0.56177(7) 0.17740(5) 0.0487(3) Uani 1 1 d . . .
O9 O 0.50308(9) 0.19480(8) 0.47101(7) 0.0740(5) Uani 1 1 d . . .
O10 O 0.21762(8) 0.51297(11) 0.43766(7) 0.1010(5) Uani 1 1 d . . .
O11 O 0.61444(8) 0.53950(8) 0.33824(6) 0.0652(4) Uani 1 1 d . . .
O12 O 0.83748(6) 0.65476(6) -0.06052(5) 0.0432(3) Uani 1 1 d . . .
N1 N 0.64992(11) -0.01857(9) 0.48677(8) 0.0750(6) Uani 1 1 d . . .
H1 H 0.6794 -0.0657 0.4894 0.090 Uiso 1 1 calc R . .
N2 N 0.04991(9) 0.38829(14) 0.37291(9) 0.1077(6) Uani 1 1 d . . .
H2 H 0.0106 0.3661 0.3582 0.129 Uiso 1 1 calc R . .
N3 N 0.95018(12) 0.74057(15) -0.12267(11) 0.1070(8) Uani 1 1 d . . .
N4 N 0.48293(19) 0.5730(4) 0.40238(19) 0.286(3) Uani 1 1 d . . .
C1 C 0.74941(8) 0.44330(9) 0.12918(7) 0.0389(4) Uani 1 1 d . . .
C2 C 0.75609(9) 0.35326(9) 0.12560(8) 0.0411(4) Uani 1 1 d . . .
C3 C 0.79064(10) 0.32566(10) 0.05358(8) 0.0509(5) Uani 1 1 d . . .
H3 H 0.8113 0.3651 0.0058 0.061 Uiso 1 1 calc R . .
C4 C 0.79523(13) 0.24256(12) 0.05088(9) 0.0691(6) Uani 1 1 d . . .
H4 H 0.8180 0.2247 0.0010 0.083 Uiso 1 1 calc R . .
C5 C 0.76704(13) 0.18373(11) 0.12003(10) 0.0643(6) Uani 1 1 d . . .
H5 H 0.7709 0.1259 0.1173 0.077 Uiso 1 1 calc R . .
C6 C 0.73289(10) 0.20926(10) 0.19372(9) 0.0514(5) Uani 1 1 d . . .
C7 C 0.72857(9) 0.29307(9) 0.19574(8) 0.0441(4) Uani 1 1 d . . .
H7 H 0.7065 0.3110 0.2456 0.053 Uiso 1 1 calc R . .
C8 C 0.70640(12) 0.14733(10) 0.26937(9) 0.0578(5) Uani 1 1 d . . .
C9 C 0.75339(14) 0.07249(11) 0.27712(10) 0.0741(7) Uani 1 1 d . . .
H9 H 0.7994 0.0599 0.2327 0.089 Uiso 1 1 calc R . .
C10 C 0.73376(15) 0.01714(12) 0.34798(11) 0.0798(7) Uani 1 1 d . . .
H10 H 0.7658 -0.0335 0.3520 0.096 Uiso 1 1 calc R . .
C11 C 0.66613(14) 0.03516(10) 0.41495(10) 0.0677(6) Uani 1 1 d . . .
C12 C 0.61751(12) 0.10906(10) 0.40753(10) 0.0621(6) Uani 1 1 d . . .
C13 C 0.63914(12) 0.16389(10) 0.33378(9) 0.0567(5) Uani 1 1 d . . .
H13 H 0.6063 0.2138 0.3284 0.068 Uiso 1 1 calc R . .
C14 C 0.54773(12) 0.13036(10) 0.47574(9) 0.0561(5) Uani 1 1 d . . .
C15 C 0.53667(12) 0.07216(10) 0.55073(9) 0.0588(6) Uani 1 1 d . . .
C16 C 0.58912(14) -0.00060(10) 0.55410(10) 0.0711(7) Uani 1 1 d . . .
C17 C 0.57836(15) -0.05386(11) 0.62807(11) 0.0802(8) Uani 1 1 d . . .
H17 H 0.6132 -0.1028 0.6310 0.096 Uiso 1 1 calc R . .
C18 C 0.51870(14) -0.03567(11) 0.69498(11) 0.0754(7) Uani 1 1 d . . .
H18 H 0.5120 -0.0729 0.7439 0.090 Uiso 1 1 calc R . .
C19 C 0.46607(13) 0.03696(10) 0.69433(10) 0.0609(6) Uani 1 1 d . . .
C20 C 0.47679(12) 0.08908(10) 0.62208(9) 0.0595(6) Uani 1 1 d . . .
H20 H 0.4424 0.1384 0.6204 0.071 Uiso 1 1 calc R . .
C21 C 0.40651(12) 0.05780(10) 0.76988(9) 0.0573(5) Uani 1 1 d . . .
C22 C 0.37596(13) -0.00343(12) 0.83825(10) 0.0686(6) Uani 1 1 d . . .
H22 H 0.3912 -0.0603 0.8358 0.082 Uiso 1 1 calc R . .
C23 C 0.32420(13) 0.01790(11) 0.90889(10) 0.0693(6) Uani 1 1 d . . .
H23 H 0.3036 -0.0246 0.9543 0.083 Uiso 1 1 calc R . .
C24 C 0.30178(12) 0.10030(10) 0.91476(9) 0.0587(5) Uani 1 1 d . . .
H24 H 0.2660 0.1144 0.9637 0.070 Uiso 1 1 calc R . .
C25 C 0.33178(10) 0.16144(10) 0.84913(8) 0.0491(5) Uani 1 1 d . . .
C26 C 0.38384(11) 0.14034(10) 0.77744(9) 0.0506(5) Uani 1 1 d . . .
H26 H 0.4044 0.1834 0.7325 0.061 Uiso 1 1 calc R . .
C27 C 0.31026(9) 0.25181(10) 0.85372(8) 0.0455(4) Uani 1 1 d . . .
C28 C 0.13864(9) 0.39136(9) 0.82917(8) 0.0418(4) Uani 1 1 d . . .
C29 C 0.05830(9) 0.38397(10) 0.80670(8) 0.0451(4) Uani 1 1 d . . .
C30 C -0.02256(10) 0.37140(12) 0.86240(9) 0.0608(5) Uani 1 1 d . . .
H30 H -0.0295 0.3692 0.9172 0.073 Uiso 1 1 calc R . .
C31 C -0.09296(12) 0.36209(16) 0.83798(10) 0.0822(7) Uani 1 1 d . . .
H31 H -0.1489 0.3534 0.8764 0.099 Uiso 1 1 calc R . .
C32 C -0.08446(12) 0.36498(16) 0.75838(10) 0.0878(8) Uani 1 1 d . . .
H32 H -0.1344 0.3579 0.7431 0.105 Uiso 1 1 calc R . .
C33 C -0.00358(10) 0.37812(14) 0.70068(9) 0.0682(6) Uani 1 1 d . . .
C34 C 0.06732(10) 0.38778(11) 0.72628(8) 0.0540(5) Uani 1 1 d . . .
H34 H 0.1233 0.3972 0.6881 0.065 Uiso 1 1 calc R . .
C35 C 0.00837(11) 0.38329(15) 0.61463(10) 0.0810(7) Uani 1 1 d . . .
C36 C -0.04908(12) 0.34601(16) 0.58807(11) 0.0986(8) Uani 1 1 d . . .
H36 H -0.0988 0.3183 0.6260 0.118 Uiso 1 1 calc R . .
C37 C -0.03645(12) 0.34778(17) 0.50924(11) 0.1048(8) Uani 1 1 d . . .
H37 H -0.0778 0.3217 0.4938 0.126 Uiso 1 1 calc R . .
C38 C 0.03506(11) 0.38664(16) 0.45109(10) 0.0969(7) Uani 1 1 d . . .
C39 C 0.09296(10) 0.42925(16) 0.47581(9) 0.0857(7) Uani 1 1 d . . .
C40 C 0.07735(11) 0.42548(15) 0.55789(9) 0.0770(6) Uani 1 1 d . . .
H40 H 0.1163 0.4534 0.5747 0.092 Uiso 1 1 calc R . .
C41 C 0.16766(10) 0.47286(16) 0.41773(9) 0.0818(7) Uani 1 1 d . . .
C42 C 0.18324(10) 0.46477(15) 0.33505(9) 0.0788(6) Uani 1 1 d . . .
C43 C 0.12254(11) 0.42248(16) 0.31480(10) 0.0915(7) Uani 1 1 d . . .
C44 C 0.13867(11) 0.41587(16) 0.23465(10) 0.0924(7) Uani 1 1 d . . .
H44 H 0.0974 0.3882 0.2204 0.111 Uiso 1 1 calc R . .
C45 C 0.21004(11) 0.44722(15) 0.17819(10) 0.0827(7) Uani 1 1 d . . .
H45 H 0.2202 0.4381 0.1254 0.099 Uiso 1 1 calc R . .
C46 C 0.27206(10) 0.49443(14) 0.19468(9) 0.0696(6) Uani 1 1 d . . .
C47 C 0.25629(10) 0.49971(15) 0.27457(9) 0.0746(6) Uani 1 1 d . . .
H47 H 0.2971 0.5284 0.2884 0.090 Uiso 1 1 calc R . .
C48 C 0.34916(9) 0.52992(12) 0.13174(9) 0.0575(5) Uani 1 1 d . . .
C49 C 0.34721(10) 0.55615(13) 0.05394(9) 0.0651(6) Uani 1 1 d . . .
H49 H 0.2958 0.5482 0.0413 0.078 Uiso 1 1 calc R . .
C50 C 0.41908(10) 0.59372(12) -0.00546(9) 0.0612(6) Uani 1 1 d . . .
H50 H 0.4156 0.6125 -0.0577 0.073 Uiso 1 1 calc R . .
C51 C 0.49436(10) 0.60387(11) 0.01042(9) 0.0526(5) Uani 1 1 d . . .
H51 H 0.5435 0.6287 -0.0308 0.063 Uiso 1 1 calc R . .
C52 C 0.49925(9) 0.57769(10) 0.08758(8) 0.0458(4) Uani 1 1 d . . .
C53 C 0.42723(9) 0.54197(11) 0.14760(8) 0.0509(5) Uani 1 1 d . . .
H53 H 0.4305 0.5254 0.2002 0.061 Uiso 1 1 calc R . .
C54 C 0.58276(9) 0.58584(9) 0.10621(8) 0.0430(4) Uani 1 1 d . . .
C55 C 0.5213(2) 0.42801(19) 0.3555(2) 0.1610(14) Uiso 1 1 d D . .
H55A H 0.5390 0.3868 0.3950 0.241 Uiso 1 1 calc R . .
H55B H 0.5563 0.4203 0.3019 0.241 Uiso 1 1 calc R . .
H55C H 0.4595 0.4205 0.3623 0.241 Uiso 1 1 calc R . .
C56 C 0.5365(2) 0.52309(19) 0.36803(13) 0.1376(13) Uani 1 1 d D . .
C57 C 0.3943(3) 0.5332(4) 0.4442(3) 0.265(3) Uani 1 1 d . . .
H57A H 0.3819 0.4970 0.4113 0.397 Uiso 1 1 calc R . .
H57B H 0.3496 0.5769 0.4527 0.397 Uiso 1 1 calc R . .
H57C H 0.3941 0.4999 0.4957 0.397 Uiso 1 1 calc R . .
C58 C 0.5055(6) 0.6550(4) 0.4078(6) 0.525(7) Uani 1 1 d . . .
H58A H 0.5657 0.6546 0.4090 0.788 Uiso 1 1 calc R . .
H58B H 0.4662 0.6713 0.4566 0.788 Uiso 1 1 calc R . .
H58C H 0.4999 0.6949 0.3615 0.788 Uiso 1 1 calc R . .
C59 C 0.98474(12) 0.59826(12) -0.08392(12) 0.0756(6) Uani 1 1 d D . .
H59A H 1.0185 0.5910 -0.1380 0.113 Uiso 1 1 calc R . .
H59B H 0.9538 0.5464 -0.0550 0.113 Uiso 1 1 calc R . .
H59C H 1.0241 0.6118 -0.0563 0.113 Uiso 1 1 calc R . .
C60 C 0.91661(12) 0.67172(13) -0.08796(9) 0.0755(6) Uani 1 1 d D . .
C61 C 1.04178(13) 0.75959(16) -0.15924(14) 0.0924(8) Uani 1 1 d . . .
H61A H 1.0734 0.7095 -0.1757 0.139 Uiso 1 1 calc R . .
H61B H 1.0647 0.7783 -0.1209 0.139 Uiso 1 1 calc R . .
H61C H 1.0493 0.8039 -0.2059 0.139 Uiso 1 1 calc R . .
C62 C 0.88095(16) 0.80737(16) -0.12172(19) 0.1137(11) Uani 1 1 d . . .
H62A H 0.8482 0.7989 -0.1572 0.171 Uiso 1 1 calc R . .
H62B H 0.9085 0.8624 -0.1399 0.171 Uiso 1 1 calc R . .
H62C H 0.8412 0.8042 -0.0674 0.171 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Cu1 0.03682(8) 0.05460(10) 0.02194(7) -0.00663(7) -0.00296(6) -0.00580(7)
Cu2 0.03756(8) 0.05198(10) 0.02201(7) -0.00659(7) -0.00369(6) -0.00378(7)
O1 0.0447(5) 0.0532(5) 0.0270(4) -0.0056(4) -0.0056(4) -0.0044(4)
O2 0.0500(5) 0.0494(5) 0.0280(4) -0.0067(4) -0.0089(4) -0.0023(4)
O3 0.0508(5) 0.0565(6) 0.0337(5) -0.0138(4) -0.0004(4) -0.0048(5)
O4 0.0528(6) 0.0545(6) 0.0342(5) -0.0107(4) -0.0008(4) 0.0027(5)
O5 0.0429(5) 0.0716(6) 0.0232(4) -0.0118(4) -0.0052(4) -0.0090(5)
O6 0.0436(5) 0.0667(6) 0.0258(4) -0.0120(4) -0.0075(4) -0.0082(5)
O7 0.0357(5) 0.0620(6) 0.0335(4) -0.0024(4) -0.0057(4) -0.0070(4)
O8 0.0352(5) 0.0734(7) 0.0325(5) 0.0003(5) -0.0076(4) -0.0077(5)
O9 0.0950(9) 0.0577(7) 0.0468(6) -0.0045(5) 0.0055(6) 0.0087(7)
O10 0.0723(6) 0.1971(13) 0.0390(5) -0.0108(7) -0.0182(5) -0.0648(8)
O11 0.0618(7) 0.0921(8) 0.0294(5) -0.0085(5) 0.0012(5) 0.0044(6)
O12 0.0370(4) 0.0624(6) 0.0270(4) -0.0070(4) -0.0033(4) -0.0137(4)
N1 0.1040(12) 0.0441(7) 0.0483(8) -0.0065(6) 0.0126(8) 0.0167(8)
N2 0.0571(7) 0.2295(17) 0.0463(7) -0.0348(9) -0.0112(6) -0.0658(9)
N3 0.0784(11) 0.1539(17) 0.0710(11) -0.0012(11) 0.0003(9) -0.0476(11)
N4 0.0840(17) 0.642(8) 0.101(2) -0.047(4) -0.0011(17) 0.038(3)
C1 0.0293(6) 0.0589(8) 0.0282(6) -0.0090(6) -0.0069(5) -0.0039(6)
C2 0.0357(6) 0.0537(8) 0.0319(6) -0.0082(6) -0.0063(5) -0.0050(6)
C3 0.0620(9) 0.0587(9) 0.0275(6) -0.0096(6) -0.0052(6) -0.0064(8)
C4 0.0905(13) 0.0718(11) 0.0323(7) -0.0175(7) 0.0047(8) -0.0047(10)
C5 0.0849(12) 0.0532(9) 0.0435(8) -0.0125(7) 0.0000(8) -0.0082(9)
C6 0.0519(8) 0.0533(8) 0.0385(7) -0.0102(6) 0.0036(7) -0.0088(7)
C7 0.0431(7) 0.0554(8) 0.0288(6) -0.0116(6) -0.0013(6) -0.0014(7)
C8 0.0707(10) 0.0460(8) 0.0418(8) -0.0084(7) 0.0053(8) -0.0056(8)
C9 0.0920(13) 0.0576(10) 0.0462(9) -0.0147(8) 0.0193(9) -0.0002(10)
C10 0.1049(15) 0.0526(10) 0.0531(10) -0.0096(8) 0.0128(10) 0.0180(10)
C11 0.0911(13) 0.0463(9) 0.0443(9) -0.0087(7) 0.0084(9) 0.0069(9)
C12 0.0781(11) 0.0477(8) 0.0411(8) -0.0097(7) 0.0109(8) -0.0042(8)
C13 0.0665(10) 0.0482(8) 0.0410(8) -0.0081(7) 0.0035(7) 0.0012(8)
C14 0.0708(10) 0.0440(8) 0.0412(8) -0.0079(6) 0.0002(7) 0.0008(8)
C15 0.0808(11) 0.0392(8) 0.0401(8) -0.0062(6) 0.0040(8) -0.0011(8)
C16 0.1003(14) 0.0432(9) 0.0457(9) -0.0076(7) 0.0105(9) 0.0059(9)
C17 0.1144(16) 0.0512(10) 0.0499(10) -0.0044(8) 0.0040(11) 0.0193(10)
C18 0.1051(15) 0.0518(10) 0.0459(9) 0.0015(8) 0.0023(10) 0.0081(10)
C19 0.0824(12) 0.0466(9) 0.0403(8) -0.0071(7) -0.0005(8) 0.0009(8)
C20 0.0767(11) 0.0460(8) 0.0386(8) -0.0068(7) 0.0060(8) 0.0001(8)
C21 0.0720(10) 0.0502(9) 0.0395(8) -0.0065(7) -0.0031(7) -0.0016(8)
C22 0.0886(13) 0.0554(10) 0.0435(9) -0.0050(8) 0.0045(9) -0.0057(9)
C23 0.0911(13) 0.0594(10) 0.0417(9) -0.0041(8) 0.0014(9) -0.0136(10)
C24 0.0714(10) 0.0579(9) 0.0360(7) -0.0104(7) 0.0016(7) -0.0075(8)
C25 0.0529(8) 0.0576(9) 0.0344(7) -0.0104(6) -0.0079(6) -0.0036(7)
C26 0.0606(9) 0.0490(8) 0.0340(7) -0.0042(6) -0.0039(7) -0.0040(7)
C27 0.0458(7) 0.0575(8) 0.0325(6) -0.0105(6) -0.0094(6) -0.0018(7)
C28 0.0469(7) 0.0500(8) 0.0279(6) -0.0100(5) -0.0079(5) -0.0044(6)
C29 0.0432(7) 0.0627(9) 0.0299(6) -0.0119(6) -0.0082(5) -0.0096(7)
C30 0.0488(8) 0.1035(12) 0.0305(7) -0.0177(7) -0.0077(6) -0.0100(9)
C31 0.0466(9) 0.1598(18) 0.0371(8) -0.0216(10) -0.0020(7) -0.0215(11)
C32 0.0498(9) 0.177(2) 0.0375(8) -0.0177(10) -0.0101(7) -0.0306(11)
C33 0.0456(8) 0.1264(14) 0.0335(7) -0.0139(8) -0.0090(6) -0.0252(9)
C34 0.0410(7) 0.0857(11) 0.0335(7) -0.0127(7) -0.0044(6) -0.0166(7)
C35 0.0477(8) 0.1603(18) 0.0363(8) -0.0185(9) -0.0074(7) -0.0355(10)
C36 0.0581(9) 0.192(2) 0.0465(9) -0.0238(11) -0.0042(8) -0.0614(11)
C37 0.0661(9) 0.207(2) 0.0461(9) -0.0166(11) -0.0145(7) -0.0710(11)
C38 0.0517(8) 0.206(2) 0.0391(8) -0.0284(10) -0.0080(7) -0.0585(10)
C39 0.0456(7) 0.1801(18) 0.0373(7) -0.0157(9) -0.0143(6) -0.0459(10)
C40 0.0473(8) 0.1546(17) 0.0319(7) -0.0127(9) -0.0110(6) -0.0384(9)
C41 0.0442(7) 0.1727(18) 0.0309(7) -0.0101(9) -0.0113(6) -0.0436(10)
C42 0.0440(7) 0.1634(17) 0.0366(7) -0.0172(9) -0.0162(6) -0.0383(9)
C43 0.0508(8) 0.1922(19) 0.0377(7) -0.0208(9) -0.0115(6) -0.0559(10)
C44 0.0541(8) 0.1901(19) 0.0440(8) -0.0285(10) -0.0172(6) -0.0486(10)
C45 0.0533(8) 0.1658(18) 0.0361(7) -0.0266(9) -0.0130(6) -0.0310(10)
C46 0.0361(7) 0.1391(16) 0.0377(7) -0.0146(9) -0.0138(6) -0.0208(9)
C47 0.0361(7) 0.1612(17) 0.0328(7) -0.0172(8) -0.0134(5) -0.0322(9)
C48 0.0349(7) 0.1039(13) 0.0335(7) -0.0113(8) -0.0094(6) -0.0073(8)
C49 0.0396(7) 0.1220(15) 0.0390(7) -0.0175(8) -0.0193(6) 0.0068(9)
C50 0.0502(8) 0.0998(13) 0.0320(7) -0.0059(8) -0.0143(6) 0.0025(9)
C51 0.0423(7) 0.0707(10) 0.0375(7) -0.0012(7) -0.0070(6) 0.0005(7)
C52 0.0366(7) 0.0633(9) 0.0350(6) -0.0079(6) -0.0084(5) 0.0011(7)
C53 0.0377(7) 0.0848(11) 0.0306(6) -0.0113(7) -0.0102(5) -0.0007(7)
C54 0.0342(7) 0.0524(8) 0.0386(7) -0.0080(6) -0.0061(5) 0.0007(6)
C56 0.138(2) 0.208(3) 0.0430(11) -0.0109(15) -0.0162(13) 0.073(2)
C57 0.099(3) 0.413(8) 0.257(6) -0.075(5) -0.009(3) -0.001(4)
C58 0.460(12) 0.213(4) 0.817(14) -0.269(6) 0.048(12) -0.101(6)
C59 0.0778(11) 0.0833(12) 0.0728(10) -0.0232(9) -0.0309(9) 0.0161(10)
C60 0.0826(11) 0.1195(14) 0.0243(7) -0.0108(8) -0.0099(7) -0.0414(10)
C61 0.0590(11) 0.1249(17) 0.0808(14) -0.0067(13) -0.0050(10) -0.0311(11)
C62 0.0837(14) 0.0850(15) 0.167(2) -0.0159(16) -0.0391(15) 0.0228(12)

_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 1.9691(10) . ?
Cu1 O3 1.9717(11) 2_666 ?
Cu1 O7 1.9729(11) . ?
Cu1 O5 1.9832(11) 2_666 ?
Cu1 O12 2.1368(8) . ?
Cu1 Cu2 2.6138(3) . ?
Cu2 O6 1.9419(11) 2_666 ?
Cu2 O8 1.9475(11) . ?
Cu2 O2 1.9540(10) . ?
Cu2 O4 1.9552(11) 2_666 ?
Cu2 O11 2.1450(10) . ?
O1 C1 1.2606(15) . ?
O2 C1 1.2745(16) . ?
O3 C27 1.2541(16) . ?
O3 Cu1 1.9717(11) 2_666 ?
O4 C27 1.2680(16) . ?
O4 Cu2 1.9552(11) 2_666 ?
O5 C28 1.2651(16) . ?
O5 Cu1 1.9832(11) 2_666 ?
O6 C28 1.2692(15) . ?
O6 Cu2 1.9419(11) 2_666 ?
O7 C54 1.2575(15) . ?
O8 C54 1.2584(18) . ?
O9 C14 1.242(2) . ?
O10 C41 1.243(3) . ?
O11 C56 1.230(3) . ?
O12 C60 1.247(2) . ?
N1 C16 1.367(2) . ?
N1 C11 1.376(2) . ?
N1 H1 0.8800 . ?
N2 C38 1.345(2) . ?
N2 C43 1.370(2) . ?
N2 H2 0.8800 . ?
N3 C60 1.243(3) . ?
N3 C61 1.447(3) . ?
N3 C62 1.510(3) . ?
N4 C56 1.248(6) . ?
N4 C58 1.436(9) . ?
N4 C57 1.516(6) . ?
C1 C2 1.477(2) . ?
C2 C3 1.387(2) . ?
C2 C7 1.4101(18) . ?
C3 C4 1.362(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.371(2) . ?
C6 C8 1.492(2) . ?
C7 H7 0.9500 . ?
C8 C13 1.374(2) . ?
C8 C9 1.404(3) . ?
C9 C10 1.374(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.414(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.405(3) . ?
C12 C13 1.408(2) . ?
C12 C14 1.463(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.462(2) . ?
C15 C20 1.407(2) . ?
C15 C16 1.417(2) . ?
C16 C17 1.411(2) . ?
C17 C18 1.355(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.414(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(2) . ?
C19 C21 1.483(2) . ?
C20 H20 0.9500 . ?
C21 C26 1.393(2) . ?
C21 C22 1.404(2) . ?
C22 C23 1.378(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.384(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(2) . ?
C25 C27 1.504(2) . ?
C26 H26 0.9500 . ?
C28 C29 1.494(2) . ?
C29 C30 1.3749(19) . ?
C29 C34 1.397(2) . ?
C30 C31 1.368(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.386(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.390(3) . ?
C33 C35 1.484(2) . ?
C34 H34 0.9500 . ?
C35 C40 1.370(2) . ?
C35 C36 1.386(3) . ?
C36 C37 1.362(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.420(3) . ?
C39 C40 1.407(2) . ?
C39 C41 1.447(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.458(2) . ?
C42 C47 1.396(2) . ?
C42 C43 1.406(3) . ?
C43 C44 1.406(3) . ?
C44 C45 1.330(2) . ?
C44 H44 0.9500 . ?
C45 C46 1.434(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.396(2) . ?
C46 C48 1.459(2) . ?
C47 H47 0.9500 . ?
C48 C49 1.393(2) . ?
C48 C53 1.411(2) . ?
C49 C50 1.390(2) . ?
C49 H49 0.9500 . ?
C50 C51 1.361(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.398(2) . ?
C51 H51 0.9500 . ?
C52 C53 1.3861(18) . ?
C52 C54 1.509(2) . ?
C53 H53 0.9500 . ?
C55 C56 1.652(4) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.582(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

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 167.91(4) . 2_666 ?
O1 Cu1 O7 88.78(4) . . ?
O3 Cu1 O7 89.02(5) 2_666 . ?
O1 Cu1 O5 90.21(4) . 2_666 ?
O3 Cu1 O5 89.55(5) 2_666 2_666 ?
O7 Cu1 O5 168.30(4) . 2_666 ?
O1 Cu1 O12 97.97(4) . . ?
O3 Cu1 O12 94.12(4) 2_666 . ?
O7 Cu1 O12 98.47(4) . . ?
O5 Cu1 O12 93.21(4) 2_666 . ?
O1 Cu1 Cu2 84.33(2) . . ?
O3 Cu1 Cu2 83.62(3) 2_666 . ?
O7 Cu1 Cu2 83.80(3) . . ?
O5 Cu1 Cu2 84.50(2) 2_666 . ?
O12 Cu1 Cu2 176.79(3) . . ?
O6 Cu2 O8 168.91(4) 2_666 . ?
O6 Cu2 O2 90.20(4) 2_666 . ?
O8 Cu2 O2 89.23(5) . . ?
O6 Cu2 O4 89.19(5) 2_666 2_666 ?
O8 Cu2 O4 89.31(5) . 2_666 ?
O2 Cu2 O4 169.28(4) . 2_666 ?
O6 Cu2 O11 94.59(4) 2_666 . ?
O8 Cu2 O11 96.50(4) . . ?
O2 Cu2 O11 94.05(4) . . ?
O4 Cu2 O11 96.67(4) 2_666 . ?
O6 Cu2 Cu1 84.22(3) 2_666 . ?
O8 Cu2 Cu1 84.71(3) . . ?
O2 Cu2 Cu1 84.24(2) . . ?
O4 Cu2 Cu1 85.05(3) 2_666 . ?
O11 Cu2 Cu1 177.91(3) . . ?
C1 O1 Cu1 122.40(9) . . ?
C1 O2 Cu2 122.36(9) . . ?
C27 O3 Cu1 122.52(9) . 2_666 ?
C27 O4 Cu2 121.39(9) . 2_666 ?
C28 O5 Cu1 120.91(9) . 2_666 ?
C28 O6 Cu2 123.35(10) . 2_666 ?
C54 O7 Cu1 121.90(10) . . ?
C54 O8 Cu2 122.06(9) . . ?
C56 O11 Cu2 125.39(15) . . ?
C60 O12 Cu1 126.92(10) . . ?
C16 N1 C11 121.66(15) . . ?
C16 N1 H1 119.2 . . ?
C11 N1 H1 119.2 . . ?
C38 N2 C43 123.87(18) . . ?
C38 N2 H2 118.1 . . ?
C43 N2 H2 118.1 . . ?
C60 N3 C61 127.8(2) . . ?
C60 N3 C62 110.58(18) . . ?
C61 N3 C62 121.7(2) . . ?
C56 N4 C58 123.6(5) . . ?
C56 N4 C57 111.6(5) . . ?
C58 N4 C57 124.5(5) . . ?
O1 C1 O2 124.68(14) . . ?
O1 C1 C2 118.62(12) . . ?
O2 C1 C2 116.69(11) . . ?
C3 C2 C7 118.30(14) . . ?
C3 C2 C1 121.07(12) . . ?
C7 C2 C1 120.62(12) . . ?
C4 C3 C2 120.55(13) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 120.82(15) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 120.16(16) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C7 C6 C5 118.53(13) . . ?
C7 C6 C8 120.07(14) . . ?
C5 C6 C8 121.30(15) . . ?
C6 C7 C2 121.61(13) . . ?
C6 C7 H7 119.2 . . ?
C2 C7 H7 119.2 . . ?
C13 C8 C9 118.77(14) . . ?
C13 C8 C6 121.15(15) . . ?
C9 C8 C6 119.99(14) . . ?
C10 C9 C8 120.94(16) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C9 C10 C11 120.35(18) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
N1 C11 C12 120.82(15) . . ?
N1 C11 C10 119.92(16) . . ?
C12 C11 C10 119.25(15) . . ?
C11 C12 C13 118.71(15) . . ?
C11 C12 C14 120.83(14) . . ?
C13 C12 C14 120.42(15) . . ?
C8 C13 C12 121.94(16) . . ?
C8 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
O9 C14 C15 122.28(14) . . ?
O9 C14 C12 122.43(14) . . ?
C15 C14 C12 115.25(15) . . ?
C20 C15 C16 118.27(15) . . ?
C20 C15 C14 120.85(15) . . ?
C16 C15 C14 120.80(14) . . ?
N1 C16 C17 120.41(17) . . ?
N1 C16 C15 120.48(15) . . ?
C17 C16 C15 119.10(16) . . ?
C18 C17 C16 120.46(18) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 122.17(17) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C18 117.33(15) . . ?
C20 C19 C21 122.21(15) . . ?
C18 C19 C21 120.33(15) . . ?
C19 C20 C15 122.65(16) . . ?
C19 C20 H20 118.7 . . ?
C15 C20 H20 118.7 . . ?
C26 C21 C22 117.10(14) . . ?
C26 C21 C19 120.92(13) . . ?
C22 C21 C19 121.81(15) . . ?
C23 C22 C21 120.85(17) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 121.01(15) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 119.30(15) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.03(15) . . ?
C24 C25 C27 120.78(13) . . ?
C26 C25 C27 119.18(12) . . ?
C21 C26 C25 121.71(13) . . ?
C21 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
O3 C27 O4 125.89(14) . . ?
O3 C27 C25 117.51(12) . . ?
O4 C27 C25 116.58(12) . . ?
O5 C28 O6 125.31(14) . . ?
O5 C28 C29 118.38(11) . . ?
O6 C28 C29 116.31(12) . . ?
C30 C29 C34 119.73(15) . . ?
C30 C29 C28 122.25(13) . . ?
C34 C29 C28 117.99(12) . . ?
C31 C30 C29 119.22(15) . . ?
C31 C30 H30 120.4 . . ?
C29 C30 H30 120.4 . . ?
C30 C31 C32 121.43(15) . . ?
C30 C31 H31 119.3 . . ?
C32 C31 H31 119.3 . . ?
C31 C32 C33 120.62(18) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 117.35(15) . . ?
C34 C33 C35 120.13(13) . . ?
C32 C33 C35 122.50(17) . . ?
C33 C34 C29 121.65(13) . . ?
C33 C34 H34 119.2 . . ?
C29 C34 H34 119.2 . . ?
C40 C35 C36 117.14(16) . . ?
C40 C35 C33 120.96(18) . . ?
C36 C35 C33 121.89(15) . . ?
C37 C36 C35 122.06(17) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C38 121.7(2) . . ?
C36 C37 H37 119.2 . . ?
C38 C37 H37 119.2 . . ?
N2 C38 C37 123.0(2) . . ?
N2 C38 C39 119.13(16) . . ?
C37 C38 C39 117.82(17) . . ?
C40 C39 C38 118.32(15) . . ?
C40 C39 C41 121.19(18) . . ?
C38 C39 C41 120.45(15) . . ?
C35 C40 C39 122.81(19) . . ?
C35 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
O10 C41 C39 121.65(16) . . ?
O10 C41 C42 121.68(14) . . ?
C39 C41 C42 116.62(18) . . ?
C47 C42 C43 118.69(16) . . ?
C47 C42 C41 121.68(18) . . ?
C43 C42 C41 119.61(14) . . ?
N2 C43 C42 119.86(16) . . ?
N2 C43 C44 121.52(19) . . ?
C42 C43 C44 118.62(15) . . ?
C45 C44 C43 121.9(2) . . ?
C45 C44 H44 119.1 . . ?
C43 C44 H44 119.1 . . ?
C44 C45 C46 121.93(17) . . ?
C44 C45 H45 119.0 . . ?
C46 C45 H45 119.0 . . ?
C47 C46 C45 115.76(14) . . ?
C47 C46 C48 122.86(17) . . ?
C45 C46 C48 121.27(15) . . ?
C46 C47 C42 122.98(18) . . ?
C46 C47 H47 118.5 . . ?
C42 C47 H47 118.5 . . ?
C49 C48 C53 117.44(13) . . ?
C49 C48 C46 120.90(15) . . ?
C53 C48 C46 121.61(14) . . ?
C50 C49 C48 121.18(16) . . ?
C50 C49 H49 119.4 . . ?
C48 C49 H49 119.4 . . ?
C51 C50 C49 120.75(15) . . ?
C51 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C50 C51 C52 119.82(13) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
C53 C52 C51 119.81(15) . . ?
C53 C52 C54 119.31(13) . . ?
C51 C52 C54 120.86(12) . . ?
C52 C53 C48 120.96(14) . . ?
C52 C53 H53 119.5 . . ?
C48 C53 H53 119.5 . . ?
O7 C54 O8 125.98(14) . . ?
O7 C54 C52 117.28(13) . . ?
O8 C54 C52 116.72(11) . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O11 C56 N4 122.1(4) . . ?
O11 C56 C55 108.2(2) . . ?
N4 C56 C55 129.7(4) . . ?
N4 C57 H57A 109.5 . . ?
N4 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
N4 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N4 C58 H58A 109.5 . . ?
N4 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
N4 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N3 C60 O12 127.4(2) . . ?
N3 C60 C59 114.05(17) . . ?
O12 C60 C59 118.41(16) . . ?
N3 C61 H61A 109.5 . . ?
N3 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
N3 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N3 C62 H62A 109.5 . . ?
N3 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
N3 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?

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
O1 Cu1 Cu2 O6 100.06(4) . . . 2_666 ?
O3 Cu1 Cu2 O6 -80.86(5) 2_666 . . 2_666 ?
O7 Cu1 Cu2 O6 -170.56(4) . . . 2_666 ?
O5 Cu1 Cu2 O6 9.30(4) 2_666 . . 2_666 ?
O12 Cu1 Cu2 O6 -35.6(5) . . . 2_666 ?
O1 Cu1 Cu2 O8 -80.49(5) . . . . ?
O3 Cu1 Cu2 O8 98.60(5) 2_666 . . . ?
O7 Cu1 Cu2 O8 8.90(5) . . . . ?
O5 Cu1 Cu2 O8 -171.24(5) 2_666 . . . ?
O12 Cu1 Cu2 O8 143.9(5) . . . . ?
O1 Cu1 Cu2 O2 9.27(4) . . . . ?
O3 Cu1 Cu2 O2 -171.65(5) 2_666 . . . ?
O7 Cu1 Cu2 O2 98.65(5) . . . . ?
O5 Cu1 Cu2 O2 -81.49(5) 2_666 . . . ?
O12 Cu1 Cu2 O2 -126.3(5) . . . . ?
O1 Cu1 Cu2 O4 -170.25(5) . . . 2_666 ?
O3 Cu1 Cu2 O4 8.83(5) 2_666 . . 2_666 ?
O7 Cu1 Cu2 O4 -80.87(5) . . . 2_666 ?
O5 Cu1 Cu2 O4 98.99(5) 2_666 . . 2_666 ?
O12 Cu1 Cu2 O4 54.1(5) . . . 2_666 ?
O1 Cu1 Cu2 O11 44.7(11) . . . . ?
O3 Cu1 Cu2 O11 -136.2(11) 2_666 . . . ?
O7 Cu1 Cu2 O11 134.1(11) . . . . ?
O5 Cu1 Cu2 O11 -46.1(11) 2_666 . . . ?
O12 Cu1 Cu2 O11 -90.9(12) . . . . ?
O3 Cu1 O1 C1 -12.3(3) 2_666 . . . ?
O7 Cu1 O1 C1 -91.81(11) . . . . ?
O5 Cu1 O1 C1 76.54(11) 2_666 . . . ?
O12 Cu1 O1 C1 169.81(11) . . . . ?
Cu2 Cu1 O1 C1 -7.92(10) . . . . ?
O6 Cu2 O2 C1 -98.28(11) 2_666 . . . ?
O8 Cu2 O2 C1 70.65(11) . . . . ?
O4 Cu2 O2 C1 -11.6(3) 2_666 . . . ?
O11 Cu2 O2 C1 167.11(11) . . . . ?
Cu1 Cu2 O2 C1 -14.11(10) . . . . ?
O1 Cu1 O7 C54 74.19(12) . . . . ?
O3 Cu1 O7 C54 -93.93(12) 2_666 . . . ?
O5 Cu1 O7 C54 -10.9(3) 2_666 . . . ?
O12 Cu1 O7 C54 172.06(11) . . . . ?
Cu2 Cu1 O7 C54 -10.24(11) . . . . ?
O6 Cu2 O8 C54 -8.0(3) 2_666 . . . ?
O2 Cu2 O8 C54 -95.12(12) . . . . ?
O4 Cu2 O8 C54 74.26(12) 2_666 . . . ?
O11 Cu2 O8 C54 170.89(12) . . . . ?
Cu1 Cu2 O8 C54 -10.83(11) . . . . ?
O6 Cu2 O11 C56 174.8(2) 2_666 . . . ?
O8 Cu2 O11 C56 -4.9(2) . . . . ?
O2 Cu2 O11 C56 -94.6(2) . . . . ?
O4 Cu2 O11 C56 85.1(2) 2_666 . . . ?
Cu1 Cu2 O11 C56 -129.9(10) . . . . ?
O1 Cu1 O12 C60 -94.92(15) . . . . ?
O3 Cu1 O12 C60 85.52(15) 2_666 . . . ?
O7 Cu1 O12 C60 175.13(15) . . . . ?
O5 Cu1 O12 C60 -4.26(15) 2_666 . . . ?
Cu2 Cu1 O12 C60 40.4(6) . . . . ?
Cu1 O1 C1 O2 -0.3(2) . . . . ?
Cu1 O1 C1 C2 178.51(9) . . . . ?
Cu2 O2 C1 O1 13.0(2) . . . . ?
Cu2 O2 C1 C2 -165.79(9) . . . . ?
O1 C1 C2 C3 2.5(2) . . . . ?
O2 C1 C2 C3 -178.65(14) . . . . ?
O1 C1 C2 C7 -178.46(13) . . . . ?
O2 C1 C2 C7 0.4(2) . . . . ?
C7 C2 C3 C4 1.9(3) . . . . ?
C1 C2 C3 C4 -178.98(16) . . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C3 C4 C5 C6 0.4(3) . . . . ?
C4 C5 C6 C7 -0.4(3) . . . . ?
C4 C5 C6 C8 -176.76(19) . . . . ?
C5 C6 C7 C2 1.2(3) . . . . ?
C8 C6 C7 C2 177.63(15) . . . . ?
C3 C2 C7 C6 -2.0(2) . . . . ?
C1 C2 C7 C6 178.95(15) . . . . ?
C7 C6 C8 C13 35.0(3) . . . . ?
C5 C6 C8 C13 -148.6(2) . . . . ?
C7 C6 C8 C9 -141.54(19) . . . . ?
C5 C6 C8 C9 34.8(3) . . . . ?
C13 C8 C9 C10 -1.0(3) . . . . ?
C6 C8 C9 C10 175.6(2) . . . . ?
C8 C9 C10 C11 -0.7(4) . . . . ?
C16 N1 C11 C12 -3.0(3) . . . . ?
C16 N1 C11 C10 175.5(2) . . . . ?
C9 C10 C11 N1 -176.6(2) . . . . ?
C9 C10 C11 C12 1.9(4) . . . . ?
N1 C11 C12 C13 177.1(2) . . . . ?
C10 C11 C12 C13 -1.4(3) . . . . ?
N1 C11 C12 C14 -0.7(3) . . . . ?
C10 C11 C12 C14 -179.2(2) . . . . ?
C9 C8 C13 C12 1.5(3) . . . . ?
C6 C8 C13 C12 -175.07(18) . . . . ?
C11 C12 C13 C8 -0.3(3) . . . . ?
C14 C12 C13 C8 177.52(19) . . . . ?
C11 C12 C14 O9 -179.4(2) . . . . ?
C13 C12 C14 O9 2.8(3) . . . . ?
C11 C12 C14 C15 3.1(3) . . . . ?
C13 C12 C14 C15 -174.71(18) . . . . ?
O9 C14 C15 C20 -2.9(3) . . . . ?
C12 C14 C15 C20 174.68(18) . . . . ?
O9 C14 C15 C16 -179.6(2) . . . . ?
C12 C14 C15 C16 -2.1(3) . . . . ?
C11 N1 C16 C17 -175.3(2) . . . . ?
C11 N1 C16 C15 4.0(3) . . . . ?
C20 C15 C16 N1 -178.2(2) . . . . ?
C14 C15 C16 N1 -1.4(3) . . . . ?
C20 C15 C16 C17 1.2(3) . . . . ?
C14 C15 C16 C17 178.0(2) . . . . ?
N1 C16 C17 C18 179.4(2) . . . . ?
C15 C16 C17 C18 0.0(4) . . . . ?
C16 C17 C18 C19 -1.0(4) . . . . ?
C17 C18 C19 C20 0.8(3) . . . . ?
C17 C18 C19 C21 -175.2(2) . . . . ?
C18 C19 C20 C15 0.5(3) . . . . ?
C21 C19 C20 C15 176.36(19) . . . . ?
C16 C15 C20 C19 -1.4(3) . . . . ?
C14 C15 C20 C19 -178.24(19) . . . . ?
C20 C19 C21 C26 -24.0(3) . . . . ?
C18 C19 C21 C26 151.8(2) . . . . ?
C20 C19 C21 C22 160.9(2) . . . . ?
C18 C19 C21 C22 -23.3(3) . . . . ?
C26 C21 C22 C23 1.4(3) . . . . ?
C19 C21 C22 C23 176.7(2) . . . . ?
C21 C22 C23 C24 -0.8(3) . . . . ?
C22 C23 C24 C25 -0.1(3) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C23 C24 C25 C27 -178.75(18) . . . . ?
C22 C21 C26 C25 -1.2(3) . . . . ?
C19 C21 C26 C25 -176.53(18) . . . . ?
C24 C25 C26 C21 0.3(3) . . . . ?
C27 C25 C26 C21 179.42(17) . . . . ?
Cu1 O3 C27 O4 -6.3(2) 2_666 . . . ?
Cu1 O3 C27 C25 172.26(11) 2_666 . . . ?
Cu2 O4 C27 O3 -5.8(2) 2_666 . . . ?
Cu2 O4 C27 C25 175.67(11) 2_666 . . . ?
C24 C25 C27 O3 -5.1(3) . . . . ?
C26 C25 C27 O3 175.79(16) . . . . ?
C24 C25 C27 O4 173.53(17) . . . . ?
C26 C25 C27 O4 -5.5(2) . . . . ?
Cu1 O5 C28 O6 -7.9(2) 2_666 . . . ?
Cu1 O5 C28 C29 173.03(10) 2_666 . . . ?
Cu2 O6 C28 O5 -4.8(2) 2_666 . . . ?
Cu2 O6 C28 C29 174.31(10) 2_666 . . . ?
O5 C28 C29 C30 -1.1(2) . . . . ?
O6 C28 C29 C30 179.78(15) . . . . ?
O5 C28 C29 C34 -179.22(14) . . . . ?
O6 C28 C29 C34 1.6(2) . . . . ?
C34 C29 C30 C31 0.6(3) . . . . ?
C28 C29 C30 C31 -177.58(18) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C30 C31 C32 C33 -0.4(4) . . . . ?
C31 C32 C33 C34 0.2(4) . . . . ?
C31 C32 C33 C35 -178.8(2) . . . . ?
C32 C33 C34 C29 0.4(3) . . . . ?
C35 C33 C34 C29 179.46(19) . . . . ?
C30 C29 C34 C33 -0.8(3) . . . . ?
C28 C29 C34 C33 177.40(17) . . . . ?
C34 C33 C35 C40 -23.6(3) . . . . ?
C32 C33 C35 C40 155.4(2) . . . . ?
C34 C33 C35 C36 156.4(2) . . . . ?
C32 C33 C35 C36 -24.6(4) . . . . ?
C40 C35 C36 C37 2.6(4) . . . . ?
C33 C35 C36 C37 -177.3(2) . . . . ?
C35 C36 C37 C38 0.4(4) . . . . ?
C43 N2 C38 C37 -176.4(2) . . . . ?
C43 N2 C38 C39 6.2(4) . . . . ?
C36 C37 C38 N2 179.0(2) . . . . ?
C36 C37 C38 C39 -3.6(4) . . . . ?
N2 C38 C39 C40 -178.8(2) . . . . ?
C37 C38 C39 C40 3.7(3) . . . . ?
N2 C38 C39 C41 -0.9(3) . . . . ?
C37 C38 C39 C41 -178.4(2) . . . . ?
C36 C35 C40 C39 -2.4(3) . . . . ?
C33 C35 C40 C39 177.5(2) . . . . ?
C38 C39 C40 C35 -0.7(3) . . . . ?
C41 C39 C40 C35 -178.6(2) . . . . ?
C40 C39 C41 O10 -4.6(4) . . . . ?
C38 C39 C41 O10 177.5(2) . . . . ?
C40 C39 C41 C42 173.1(2) . . . . ?
C38 C39 C41 C42 -4.7(3) . . . . ?
O10 C41 C42 C47 1.8(3) . . . . ?
C39 C41 C42 C47 -175.9(2) . . . . ?
O10 C41 C42 C43 -176.7(2) . . . . ?
C39 C41 C42 C43 5.6(3) . . . . ?
C38 N2 C43 C42 -5.3(4) . . . . ?
C38 N2 C43 C44 174.1(2) . . . . ?
C47 C42 C43 N2 -179.4(2) . . . . ?
C41 C42 C43 N2 -0.9(3) . . . . ?
C47 C42 C43 C44 1.1(3) . . . . ?
C41 C42 C43 C44 179.6(2) . . . . ?
N2 C43 C44 C45 -178.4(2) . . . . ?
C42 C43 C44 C45 1.1(4) . . . . ?
C43 C44 C45 C46 -4.2(4) . . . . ?
C44 C45 C46 C47 4.9(3) . . . . ?
C44 C45 C46 C48 -178.7(2) . . . . ?
C45 C46 C47 C42 -2.7(3) . . . . ?
C48 C46 C47 C42 -179.0(2) . . . . ?
C43 C42 C47 C46 -0.2(3) . . . . ?
C41 C42 C47 C46 -178.7(2) . . . . ?
C47 C46 C48 C49 -152.1(2) . . . . ?
C45 C46 C48 C49 31.8(3) . . . . ?
C47 C46 C48 C53 25.5(3) . . . . ?
C45 C46 C48 C53 -150.7(2) . . . . ?
C53 C48 C49 C50 -0.8(3) . . . . ?
C46 C48 C49 C50 176.83(19) . . . . ?
C48 C49 C50 C51 1.8(3) . . . . ?
C49 C50 C51 C52 -1.2(3) . . . . ?
C50 C51 C52 C53 -0.4(3) . . . . ?
C50 C51 C52 C54 178.13(16) . . . . ?
C51 C52 C53 C48 1.3(3) . . . . ?
C54 C52 C53 C48 -177.20(16) . . . . ?
C49 C48 C53 C52 -0.7(3) . . . . ?
C46 C48 C53 C52 -178.36(18) . . . . ?
Cu1 O7 C54 O8 5.5(2) . . . . ?
Cu1 O7 C54 C52 -172.89(10) . . . . ?
Cu2 O8 C54 O7 6.6(2) . . . . ?
Cu2 O8 C54 C52 -174.93(10) . . . . ?
C53 C52 C54 O7 176.17(15) . . . . ?
C51 C52 C54 O7 -2.3(2) . . . . ?
C53 C52 C54 O8 -2.4(2) . . . . ?
C51 C52 C54 O8 179.09(15) . . . . ?
Cu2 O11 C56 N4 -103.6(3) . . . . ?
Cu2 O11 C56 C55 77.9(3) . . . . ?
C58 N4 C56 O11 2.7(7) . . . . ?
C57 N4 C56 O11 -171.5(3) . . . . ?
C58 N4 C56 C55 -179.1(6) . . . . ?
C57 N4 C56 C55 6.6(5) . . . . ?
C61 N3 C60 O12 -175.6(2) . . . . ?
C62 N3 C60 O12 5.3(3) . . . . ?
C61 N3 C60 C59 0.8(3) . . . . ?
C62 N3 C60 C59 -178.3(2) . . . . ?
Cu1 O12 C60 N3 -114.6(2) . . . . ?
Cu1 O12 C60 C59 69.2(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.006
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.072
_database_code_depnum_ccdc_archive 'CCDC 965272'