# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_b_90K
_database_code_depnum_ccdc_archive 'CCDC 1038817'
_audit_update_record             
;
2014-12-11 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48.93 H35.72 Cu2 N2 O8.93'
_chemical_formula_weight         921.69

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                   10.7482(17)
_cell_length_b                   12.230(2)
_cell_length_c                   16.366(3)
_cell_angle_alpha                95.110(3)
_cell_angle_beta                 96.968(3)
_cell_angle_gamma                102.936(3)
_cell_volume                     2066.2(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    90
_cell_measurement_reflns_used    7379
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      28.41

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6125
_exptl_absorpt_correction_T_max  0.8991
_exptl_absorpt_process_details   
;
SADABS; sheldrick, 1996
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15630
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.26
_diffrn_reflns_theta_max         28.43
_reflns_number_total             10274
_reflns_number_gt                8394
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0839P)²+3.6433P] 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         10274
_refine_ls_number_parameters     582
_refine_ls_number_restraints     647
_refine_ls_R_factor_all          0.0701
_refine_ls_R_factor_gt           0.0580
_refine_ls_wR_factor_ref         0.1699
_refine_ls_wR_factor_gt          0.1598
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.009
_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
C1 C 0.2730(3) 0.0201(3) 0.45132(19) 0.0184(6) Uani 1 1 d U . .
C2 C 0.1370(3) 0.0250(3) 0.42186(19) 0.0183(6) Uani 1 1 d U . .
C3 C 0.0510(3) -0.0605(3) 0.36169(19) 0.0190(6) Uani 1 1 d U . .
C4 C 0.0804(3) -0.1635(3) 0.3312(2) 0.0252(7) Uani 1 1 d U . .
H4 H 0.1614 -0.1781 0.3505 0.030 Uiso 1 1 calc R . .
C5 C -0.0068(4) -0.2417(3) 0.2744(2) 0.0302(8) Uani 1 1 d U . .
H5 H 0.0141 -0.3104 0.2559 0.036 Uiso 1 1 calc R . .
C6 C -0.1267(4) -0.2220(3) 0.2431(2) 0.0327(8) Uani 1 1 d U . .
H6 H -0.1847 -0.2754 0.2022 0.039 Uiso 1 1 calc R . .
C7 C -0.1585(3) -0.1262(3) 0.2719(2) 0.0296(8) Uani 1 1 d U . .
H7 H -0.2399 -0.1135 0.2512 0.036 Uiso 1 1 calc R . .
C8 C -0.0727(3) -0.0436(3) 0.3329(2) 0.0226(6) Uani 1 1 d U . .
C9 C -0.1104(3) 0.0528(3) 0.3662(2) 0.0249(7) Uani 1 1 d U . .
H9 H -0.1931 0.0640 0.3467 0.030 Uiso 1 1 calc R . .
C10 C -0.0298(3) 0.1296(3) 0.4256(2) 0.0250(7) Uani 1 1 d U . .
H10 H -0.0574 0.1927 0.4487 0.030 Uiso 1 1 calc R . .
C11 C 0.0952(3) 0.1159(3) 0.4533(2) 0.0222(6) Uani 1 1 d U . .
H11 H 0.1510 0.1706 0.4944 0.027 Uiso 1 1 calc R . .
C12 C 0.3933(3) -0.1812(3) 0.5544(2) 0.0214(6) Uani 1 1 d U . .
C13 C 0.3253(4) -0.2899(3) 0.5814(2) 0.0271(7) Uani 1 1 d U . .
C14 C 0.3343(5) -0.2993(4) 0.6633(3) 0.0442(11) Uani 1 1 d U . .
H14 H 0.3756 -0.2345 0.7015 0.053 Uiso 1 1 calc R . .
C15 C 0.2847(6) -0.4016(4) 0.6942(3) 0.0540(13) Uani 1 1 d U . .
H15 H 0.2984 -0.4060 0.7522 0.065 Uiso 1 1 calc R . .
C16 C 0.2180(5) -0.4931(4) 0.6424(3) 0.0408(10) Uani 1 1 d U . .
H16 H 0.1859 -0.5621 0.6635 0.049 Uiso 1 1 calc R . .
C17 C 0.1957(4) -0.4861(4) 0.5549(3) 0.0396(9) Uani 1 1 d U . .
C18 C 0.1194(5) -0.5800(4) 0.5002(3) 0.0476(11) Uani 1 1 d U . .
H18 H 0.0840 -0.6477 0.5220 0.057 Uiso 1 1 calc R . .
C19 C 0.0962(6) -0.5749(4) 0.4176(3) 0.0578(13) Uani 1 1 d U . .
H19 H 0.0448 -0.6387 0.3819 0.069 Uiso 1 1 calc R . .
C20 C 0.1494(5) -0.4733(4) 0.3842(3) 0.0537(12) Uani 1 1 d U . .
H20 H 0.1345 -0.4698 0.3262 0.064 Uiso 1 1 calc R . .
C21 C 0.2212(4) -0.3818(4) 0.4358(3) 0.0415(10) Uani 1 1 d U . .
H21 H 0.2540 -0.3143 0.4130 0.050 Uiso 1 1 calc R . .
C22 C 0.2487(4) -0.3838(3) 0.5225(3) 0.0331(8) Uani 1 1 d U . .
C23 C 0.2729(3) 0.5061(3) 0.9445(2) 0.0226(6) Uani 1 1 d U . .
C24 C 0.1356(3) 0.5066(3) 0.9130(2) 0.0268(7) Uani 1 1 d U . .
C25 C 0.0402(4) 0.4131(4) 0.9170(2) 0.0340(9) Uani 1 1 d U . .
H25 H 0.0619 0.3488 0.9380 0.041 Uiso 1 1 calc R . .
C26 C -0.0916(4) 0.4111(5) 0.8898(3) 0.0466(11) Uani 1 1 d U . .
H26 H -0.1579 0.3472 0.8948 0.056 Uiso 1 1 calc R . .
C27 C -0.1208(5) 0.5006(5) 0.8569(3) 0.0523(12) Uani 1 1 d U . .
H27 H -0.2086 0.4984 0.8383 0.063 Uiso 1 1 calc R . .
C28 C -0.0264(5) 0.5968(5) 0.8490(3) 0.0508(12) Uani 1 1 d U . .
C29 C -0.0549(7) 0.6914(6) 0.8110(3) 0.0683(15) Uani 1 1 d U . .
H29 H -0.1418 0.6899 0.7901 0.082 Uiso 1 1 calc R . .
C30 C 0.0396(7) 0.7824(6) 0.8043(4) 0.0772(17) Uani 1 1 d U . .
H30 H 0.0178 0.8432 0.7780 0.093 Uiso 1 1 calc R . .
C31 C 0.1687(7) 0.7893(6) 0.8350(4) 0.0750(16) Uani 1 1 d U . .
H31 H 0.2335 0.8543 0.8297 0.090 Uiso 1 1 calc R . .
C32 C 0.2019(6) 0.7014(5) 0.8732(4) 0.0561(13) Uani 1 1 d U . .
H32 H 0.2893 0.7068 0.8951 0.067 Uiso 1 1 calc R . .
C33 C 0.1060(4) 0.6030(4) 0.8798(3) 0.0408(10) Uani 1 1 d U . .
C34 C 0.4089(3) 0.3393(3) 1.0798(2) 0.0250(7) Uani 1 1 d U . .
C35 C 0.3522(4) 0.2460(3) 1.1272(3) 0.0348(7) Uani 1 1 d DU . .
C36 C 0.3792(4) 0.2644(4) 1.2111(3) 0.0452(9) Uani 1 1 d DU . .
H36 H 0.4295 0.3357 1.2372 0.054 Uiso 1 1 calc R . .
C37 C 0.3330(5) 0.1783(5) 1.2604(3) 0.0527(10) Uani 1 1 d DU . .
H37 H 0.3534 0.1927 1.3191 0.063 Uiso 1 1 calc R . .
C38 C 0.2614(5) 0.0773(4) 1.2254(3) 0.0472(9) Uani 1 1 d DU . .
H38 H 0.2309 0.0205 1.2590 0.057 Uiso 1 1 calc R . .
C39 C 0.2319(6) 0.0557(5) 1.1398(4) 0.0605(10) Uani 1 1 d DU . .
C40 C 0.1566(7) -0.0509(6) 1.1034(4) 0.0824(13) Uani 1 1 d DU . .
H40 H 0.1327 -0.1086 1.1376 0.099 Uiso 1 1 calc R . .
C41 C 0.1159(8) -0.0736(7) 1.0172(4) 0.0924(14) Uani 1 1 d DU . .
H41 H 0.0643 -0.1456 0.9934 0.111 Uiso 1 1 calc R . .
C42 C 0.1532(7) 0.0131(5) 0.9666(5) 0.0885(14) Uani 1 1 d DU . .
H42 H 0.1278 -0.0022 0.9083 0.106 Uiso 1 1 calc R . .
C43 C 0.2266(6) 0.1204(5) 1.0007(4) 0.0750(12) Uani 1 1 d DU . .
H43 H 0.2465 0.1785 0.9663 0.090 Uiso 1 1 calc R . .
C44 C 0.2713(5) 0.1418(4) 1.0873(3) 0.0568(9) Uani 1 1 d DU . .
C45 C 0.4714(5) 0.2621(3) 0.6823(2) 0.0385(10) Uani 1 1 d U . .
H45 H 0.4482 0.2834 0.6292 0.046 Uiso 1 1 calc R . .
C46 C 0.4727(4) 0.3351(3) 0.7523(2) 0.0343(9) Uani 1 1 d U . .
H46 H 0.4511 0.4053 0.7460 0.041 Uiso 1 1 calc R . .
C47 C 0.5327(5) 0.2102(4) 0.8329(2) 0.0415(10) Uani 1 1 d U . .
H47 H 0.5544 0.1882 0.8860 0.050 Uiso 1 1 calc R . .
C48 C 0.5328(5) 0.1374(4) 0.7626(2) 0.0379(9) Uani 1 1 d U . .
H48 H 0.5556 0.0676 0.7689 0.046 Uiso 1 1 calc R . .
C1S C 0.4189(16) 0.3905(14) 0.5081(11) 0.117(6) Uani 0.536(13) 1 d PDU A -1
H1S1 H 0.4837 0.4146 0.5577 0.176 Uiso 0.536(13) 1 calc PR A -1
H1S2 H 0.4149 0.3117 0.4878 0.176 Uiso 0.536(13) 1 calc PR A -1
H1S3 H 0.3344 0.3970 0.5218 0.176 Uiso 0.536(13) 1 calc PR A -1
O2S O 0.507(5) 0.043(3) 0.994(4) 0.30(2) Uani 0.395(16) 1 d PDU B -2
H2S H 0.4685 -0.0234 0.9995 0.451 Uiso 0.395(16) 1 calc PRD B -2
C2S C 0.648(5) 0.046(3) 0.984(4) 0.31(2) Uani 0.395(16) 1 d PDU B -2
H2S1 H 0.6962 0.1245 0.9876 0.472 Uiso 0.395(16) 1 calc PRD B -2
H2S2 H 0.6509 0.0060 0.9298 0.472 Uiso 0.395(16) 1 calc PRD B -2
H2S3 H 0.6855 0.0089 1.0280 0.472 Uiso 0.395(16) 1 calc PRD B -2
Cu1 Cu 0.49528(3) 0.05447(3) 0.57102(2) 0.01477(11) Uani 1 1 d . . .
Cu2 Cu 0.49962(4) 0.42633(3) 0.93738(2) 0.01938(12) Uani 1 1 d . . .
N1 N 0.5020(3) 0.1628(2) 0.68741(17) 0.0210(6) Uani 1 1 d . . .
N2 N 0.5034(3) 0.3092(2) 0.82815(17) 0.0231(6) Uani 1 1 d . . .
O1 O 0.3316(2) -0.0284(2) 0.40175(15) 0.0239(5) Uani 1 1 d . . .
O2 O 0.3226(2) 0.0666(2) 0.52353(14) 0.0219(5) Uani 1 1 d . . .
O3 O 0.4144(2) -0.09233(19) 0.60490(15) 0.0225(5) Uani 1 1 d . . .
O4 O 0.4273(2) -0.1855(2) 0.48327(15) 0.0251(5) Uani 1 1 d . . .
O5 O 0.3230(3) 0.4400(3) 0.90385(18) 0.0375(7) Uani 1 1 d . . .
O6 O 0.3265(2) 0.5708(2) 1.00876(16) 0.0301(6) Uani 1 1 d . . .
O7 O 0.4303(3) 0.4389(2) 1.11466(16) 0.0332(6) Uani 1 1 d . . .
O8 O 0.4315(3) 0.3128(2) 1.00790(17) 0.0365(7) Uani 1 1 d . . .
O1S O 0.4554(16) 0.4642(15) 0.4420(10) 0.186(7) Uani 0.536(13) 1 d PDU A -1
H1S H 0.4088 0.4360 0.3968 0.279 Uiso 0.536(13) 1 calc PRD A -1


_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
C1 O2 1.263(4) . ?
C1 O1 1.270(4) . ?
C1 C2 1.498(4) . ?
C2 C11 1.372(5) . ?
C2 C3 1.443(4) . ?
C3 C8 1.422(5) . ?
C3 C4 1.428(5) . ?
C4 C5 1.373(5) . ?
C5 C6 1.407(5) . ?
C6 C7 1.354(6) . ?
C7 C8 1.430(5) . ?
C8 C9 1.416(5) . ?
C9 C10 1.359(5) . ?
C10 C11 1.416(5) . ?
C12 O4 1.261(4) . ?
C12 O3 1.266(4) . ?
C12 C13 1.498(5) . ?
C13 C14 1.349(5) . ?
C13 C22 1.453(5) . ?
C14 C15 1.409(6) . ?
C15 C16 1.345(6) . ?
C16 C17 1.436(6) . ?
C17 C18 1.417(6) . ?
C17 C22 1.429(5) . ?
C18 C19 1.354(7) . ?
C19 C20 1.431(7) . ?
C20 C21 1.359(6) . ?
C21 C22 1.418(6) . ?
C23 O6 1.251(4) . ?
C23 O5 1.254(4) . ?
C23 C24 1.505(5) . ?
C24 C25 1.366(6) . ?
C24 C33 1.424(6) . ?
C25 C26 1.426(6) . ?
C26 C27 1.342(8) . ?
C27 C28 1.398(8) . ?
C28 C33 1.433(6) . ?
C28 C29 1.436(8) . ?
C29 C30 1.351(10) . ?
C30 C31 1.399(10) . ?
C31 C32 1.382(7) . ?
C32 C33 1.420(7) . ?
C34 O7 1.257(4) . ?
C34 O8 1.259(4) . ?
C34 C35 1.496(5) . ?
C35 C36 1.355(6) . ?
C35 C44 1.424(5) . ?
C36 C37 1.422(6) . ?
C37 C38 1.337(7) . ?
C38 C39 1.386(7) . ?
C39 C40 1.408(6) . ?
C39 C44 1.442(7) . ?
C40 C41 1.408(6) . ?
C41 C42 1.420(6) . ?
C42 C43 1.398(6) . ?
C43 C44 1.420(6) . ?
C45 N1 1.334(5) . ?
C45 C46 1.385(5) . ?
C46 N2 1.328(5) . ?
C47 N2 1.325(5) . ?
C47 C48 1.392(5) . ?
C48 N1 1.317(5) . ?
C1S O1S 1.501(9) . ?
O2S C2S 1.533(10) . ?
Cu1 O1 1.962(2) 2_656 ?
Cu1 O2 1.966(2) . ?
Cu1 O3 1.970(2) . ?
Cu1 O4 1.972(2) 2_656 ?
Cu1 N1 2.205(3) . ?
Cu1 Cu1 2.5990(8) 2_656 ?
Cu2 O8 1.958(3) . ?
Cu2 O6 1.958(3) 2_667 ?
Cu2 O5 1.959(3) . ?
Cu2 O7 1.964(3) 2_667 ?
Cu2 N2 2.199(3) . ?
Cu2 Cu2 2.6038(8) 2_667 ?
O1 Cu1 1.962(2) 2_656 ?
O4 Cu1 1.972(2) 2_656 ?
O6 Cu2 1.958(3) 2_667 ?
O7 Cu2 1.964(3) 2_667 ?

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
O2 C1 O1 124.3(3) . . ?
O2 C1 C2 117.6(3) . . ?
O1 C1 C2 118.1(3) . . ?
C11 C2 C3 119.6(3) . . ?
C11 C2 C1 117.7(3) . . ?
C3 C2 C1 122.7(3) . . ?
C8 C3 C4 117.6(3) . . ?
C8 C3 C2 118.3(3) . . ?
C4 C3 C2 124.1(3) . . ?
C5 C4 C3 120.9(3) . . ?
C4 C5 C6 121.2(4) . . ?
C7 C6 C5 119.4(3) . . ?
C6 C7 C8 121.6(3) . . ?
C9 C8 C3 119.8(3) . . ?
C9 C8 C7 121.0(3) . . ?
C3 C8 C7 119.2(3) . . ?
C10 C9 C8 120.8(3) . . ?
C9 C10 C11 120.2(3) . . ?
C2 C11 C10 121.2(3) . . ?
O4 C12 O3 124.8(3) . . ?
O4 C12 C13 117.4(3) . . ?
O3 C12 C13 117.8(3) . . ?
C14 C13 C22 119.5(3) . . ?
C14 C13 C12 118.4(3) . . ?
C22 C13 C12 122.1(3) . . ?
C13 C14 C15 122.4(4) . . ?
C16 C15 C14 120.6(4) . . ?
C15 C16 C17 119.7(4) . . ?
C18 C17 C22 119.5(4) . . ?
C18 C17 C16 120.2(4) . . ?
C22 C17 C16 120.2(4) . . ?
C19 C18 C17 121.2(4) . . ?
C18 C19 C20 119.8(5) . . ?
C21 C20 C19 119.8(5) . . ?
C20 C21 C22 122.2(4) . . ?
C21 C22 C17 117.4(4) . . ?
C21 C22 C13 125.4(4) . . ?
C17 C22 C13 117.2(4) . . ?
O6 C23 O5 125.9(3) . . ?
O6 C23 C24 117.5(3) . . ?
O5 C23 C24 116.6(3) . . ?
C25 C24 C33 120.8(4) . . ?
C25 C24 C23 118.8(4) . . ?
C33 C24 C23 120.4(4) . . ?
C24 C25 C26 120.6(4) . . ?
C27 C26 C25 119.3(5) . . ?
C26 C27 C28 122.3(4) . . ?
C27 C28 C33 119.4(5) . . ?
C27 C28 C29 123.2(5) . . ?
C33 C28 C29 117.4(6) . . ?
C30 C29 C28 121.2(6) . . ?
C29 C30 C31 121.6(6) . . ?
C32 C31 C30 119.8(6) . . ?
C31 C32 C33 120.4(6) . . ?
C32 C33 C24 122.8(4) . . ?
C32 C33 C28 119.6(5) . . ?
C24 C33 C28 117.5(5) . . ?
O7 C34 O8 124.7(3) . . ?
O7 C34 C35 117.5(3) . . ?
O8 C34 C35 117.9(3) . . ?
C36 C35 C44 120.3(4) . . ?
C36 C35 C34 117.5(4) . . ?
C44 C35 C34 122.2(4) . . ?
C35 C36 C37 120.8(5) . . ?
C38 C37 C36 120.9(5) . . ?
C37 C38 C39 119.8(5) . . ?
C38 C39 C40 119.4(5) . . ?
C38 C39 C44 121.4(5) . . ?
C40 C39 C44 119.0(5) . . ?
C39 C40 C41 121.3(6) . . ?
C40 C41 C42 118.8(7) . . ?
C43 C42 C41 121.4(7) . . ?
C42 C43 C44 119.6(6) . . ?
C43 C44 C35 123.9(5) . . ?
C43 C44 C39 119.6(5) . . ?
C35 C44 C39 116.5(4) . . ?
N1 C45 C46 121.8(4) . . ?
N2 C46 C45 121.7(4) . . ?
N2 C47 C48 122.0(4) . . ?
N1 C48 C47 121.6(4) . . ?
O1 Cu1 O2 169.49(9) 2_656 . ?
O1 Cu1 O3 91.53(11) 2_656 . ?
O2 Cu1 O3 88.38(10) . . ?
O1 Cu1 O4 88.51(11) 2_656 2_656 ?
O2 Cu1 O4 89.66(11) . 2_656 ?
O3 Cu1 O4 169.41(10) . 2_656 ?
O1 Cu1 N1 95.55(10) 2_656 . ?
O2 Cu1 N1 94.84(10) . . ?
O3 Cu1 N1 98.78(10) . . ?
O4 Cu1 N1 91.76(10) 2_656 . ?
O1 Cu1 Cu1 82.73(7) 2_656 2_656 ?
O2 Cu1 Cu1 86.77(7) . 2_656 ?
O3 Cu1 Cu1 87.33(7) . 2_656 ?
O4 Cu1 Cu1 82.17(7) 2_656 2_656 ?
N1 Cu1 Cu1 173.72(8) . 2_656 ?
O8 Cu2 O6 88.39(13) . 2_667 ?
O8 Cu2 O5 88.59(14) . . ?
O6 Cu2 O5 168.82(11) 2_667 . ?
O8 Cu2 O7 169.01(11) . 2_667 ?
O6 Cu2 O7 89.92(13) 2_667 2_667 ?
O5 Cu2 O7 91.00(14) . 2_667 ?
O8 Cu2 N2 97.54(11) . . ?
O6 Cu2 N2 95.77(10) 2_667 . ?
O5 Cu2 N2 95.29(11) . . ?
O7 Cu2 N2 93.44(11) 2_667 . ?
O8 Cu2 Cu2 85.45(8) . 2_667 ?
O6 Cu2 Cu2 84.17(7) 2_667 2_667 ?
O5 Cu2 Cu2 84.87(8) . 2_667 ?
O7 Cu2 Cu2 83.57(8) 2_667 2_667 ?
N2 Cu2 Cu2 177.01(8) . 2_667 ?
C48 N1 C45 116.6(3) . . ?
C48 N1 Cu1 125.4(2) . . ?
C45 N1 Cu1 118.1(2) . . ?
C47 N2 C46 116.4(3) . . ?
C47 N2 Cu2 123.4(2) . . ?
C46 N2 Cu2 120.2(2) . . ?
C1 O1 Cu1 125.3(2) . 2_656 ?
C1 O2 Cu1 120.6(2) . . ?
C12 O3 Cu1 119.8(2) . . ?
C12 O4 Cu1 125.7(2) . 2_656 ?
C23 O5 Cu2 122.0(2) . . ?
C23 O6 Cu2 122.9(2) . 2_667 ?
C34 O7 Cu2 124.1(2) . 2_667 ?
C34 O8 Cu2 122.2(3) . . ?

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
O2 C1 C2 C11 29.2(4) . . . . ?
O1 C1 C2 C11 -149.5(3) . . . . ?
O2 C1 C2 C3 -151.7(3) . . . . ?
O1 C1 C2 C3 29.6(4) . . . . ?
C11 C2 C3 C8 4.0(5) . . . . ?
C1 C2 C3 C8 -175.1(3) . . . . ?
C11 C2 C3 C4 -173.7(3) . . . . ?
C1 C2 C3 C4 7.2(5) . . . . ?
C8 C3 C4 C5 1.7(5) . . . . ?
C2 C3 C4 C5 179.4(3) . . . . ?
C3 C4 C5 C6 1.4(6) . . . . ?
C4 C5 C6 C7 -2.6(6) . . . . ?
C5 C6 C7 C8 0.7(6) . . . . ?
C4 C3 C8 C9 175.0(3) . . . . ?
C2 C3 C8 C9 -2.8(5) . . . . ?
C4 C3 C8 C7 -3.5(5) . . . . ?
C2 C3 C8 C7 178.7(3) . . . . ?
C6 C7 C8 C9 -176.1(4) . . . . ?
C6 C7 C8 C3 2.3(5) . . . . ?
C3 C8 C9 C10 -0.1(5) . . . . ?
C7 C8 C9 C10 178.3(3) . . . . ?
C8 C9 C10 C11 2.0(5) . . . . ?
C3 C2 C11 C10 -2.3(5) . . . . ?
C1 C2 C11 C10 176.9(3) . . . . ?
C9 C10 C11 C2 -0.8(5) . . . . ?
O4 C12 C13 C14 153.2(4) . . . . ?
O3 C12 C13 C14 -25.6(5) . . . . ?
O4 C12 C13 C22 -27.9(5) . . . . ?
O3 C12 C13 C22 153.3(4) . . . . ?
C22 C13 C14 C15 7.6(7) . . . . ?
C12 C13 C14 C15 -173.5(4) . . . . ?
C13 C14 C15 C16 -4.5(9) . . . . ?
C14 C15 C16 C17 -0.9(8) . . . . ?
C15 C16 C17 C18 -176.4(5) . . . . ?
C15 C16 C17 C22 2.7(7) . . . . ?
C22 C17 C18 C19 0.3(8) . . . . ?
C16 C17 C18 C19 179.4(5) . . . . ?
C17 C18 C19 C20 0.1(9) . . . . ?
C18 C19 C20 C21 -1.0(9) . . . . ?
C19 C20 C21 C22 1.6(8) . . . . ?
C20 C21 C22 C17 -1.2(7) . . . . ?
C20 C21 C22 C13 179.6(5) . . . . ?
C18 C17 C22 C21 0.2(7) . . . . ?
C16 C17 C22 C21 -178.9(4) . . . . ?
C18 C17 C22 C13 179.5(4) . . . . ?
C16 C17 C22 C13 0.4(6) . . . . ?
C14 C13 C22 C21 173.8(5) . . . . ?
C12 C13 C22 C21 -5.1(6) . . . . ?
C14 C13 C22 C17 -5.4(6) . . . . ?
C12 C13 C22 C17 175.7(4) . . . . ?
O6 C23 C24 C25 -111.6(4) . . . . ?
O5 C23 C24 C25 68.0(5) . . . . ?
O6 C23 C24 C33 68.3(5) . . . . ?
O5 C23 C24 C33 -112.1(4) . . . . ?
C33 C24 C25 C26 -1.5(5) . . . . ?
C23 C24 C25 C26 178.4(3) . . . . ?
C24 C25 C26 C27 2.7(6) . . . . ?
C25 C26 C27 C28 -0.7(6) . . . . ?
C26 C27 C28 C33 -2.4(7) . . . . ?
C26 C27 C28 C29 177.3(4) . . . . ?
C27 C28 C29 C30 -179.6(5) . . . . ?
C33 C28 C29 C30 0.2(8) . . . . ?
C28 C29 C30 C31 -0.9(10) . . . . ?
C29 C30 C31 C32 0.1(10) . . . . ?
C30 C31 C32 C33 1.4(9) . . . . ?
C31 C32 C33 C24 175.3(5) . . . . ?
C31 C32 C33 C28 -2.1(7) . . . . ?
C25 C24 C33 C32 -179.0(4) . . . . ?
C23 C24 C33 C32 1.1(6) . . . . ?
C25 C24 C33 C28 -1.5(5) . . . . ?
C23 C24 C33 C28 178.6(3) . . . . ?
C27 C28 C33 C32 -179.0(4) . . . . ?
C29 C28 C33 C32 1.3(6) . . . . ?
C27 C28 C33 C24 3.5(6) . . . . ?
C29 C28 C33 C24 -176.3(4) . . . . ?
O7 C34 C35 C36 -28.7(5) . . . . ?
O8 C34 C35 C36 151.5(4) . . . . ?
O7 C34 C35 C44 150.5(4) . . . . ?
O8 C34 C35 C44 -29.4(6) . . . . ?
C44 C35 C36 C37 3.3(5) . . . . ?
C34 C35 C36 C37 -177.6(4) . . . . ?
C35 C36 C37 C38 -0.3(6) . . . . ?
C36 C37 C38 C39 0.2(8) . . . . ?
C37 C38 C39 C40 179.9(6) . . . . ?
C37 C38 C39 C44 -3.2(9) . . . . ?
C38 C39 C40 C41 175.0(7) . . . . ?
C44 C39 C40 C41 -2.0(11) . . . . ?
C39 C40 C41 C42 0.6(12) . . . . ?
C40 C41 C42 C43 -1.5(13) . . . . ?
C41 C42 C43 C44 3.6(12) . . . . ?
C42 C43 C44 C35 176.5(6) . . . . ?
C42 C43 C44 C39 -4.9(10) . . . . ?
C36 C35 C44 C43 172.7(5) . . . . ?
C34 C35 C44 C43 -6.4(8) . . . . ?
C36 C35 C44 C39 -5.9(7) . . . . ?
C34 C35 C44 C39 175.0(4) . . . . ?
C38 C39 C44 C43 -172.8(6) . . . . ?
C40 C39 C44 C43 4.1(9) . . . . ?
C38 C39 C44 C35 5.9(8) . . . . ?
C40 C39 C44 C35 -177.2(6) . . . . ?
N1 C45 C46 N2 -0.6(7) . . . . ?
N2 C47 C48 N1 -0.8(8) . . . . ?
C47 C48 N1 C45 0.3(7) . . . . ?
C47 C48 N1 Cu1 -179.1(3) . . . . ?
C46 C45 N1 C48 0.3(7) . . . . ?
C46 C45 N1 Cu1 179.8(3) . . . . ?
O1 Cu1 N1 C48 -51.3(3) 2_656 . . . ?
O2 Cu1 N1 C48 130.3(3) . . . . ?
O3 Cu1 N1 C48 41.2(3) . . . . ?
O4 Cu1 N1 C48 -139.9(3) 2_656 . . . ?
Cu1 Cu1 N1 C48 -125.1(7) 2_656 . . . ?
O1 Cu1 N1 C45 129.4(3) 2_656 . . . ?
O2 Cu1 N1 C45 -49.1(3) . . . . ?
O3 Cu1 N1 C45 -138.2(3) . . . . ?
O4 Cu1 N1 C45 40.7(3) 2_656 . . . ?
Cu1 Cu1 N1 C45 55.5(9) 2_656 . . . ?
C48 C47 N2 C46 0.6(7) . . . . ?
C48 C47 N2 Cu2 179.2(4) . . . . ?
C45 C46 N2 C47 0.1(6) . . . . ?
C45 C46 N2 Cu2 -178.6(3) . . . . ?
O8 Cu2 N2 C47 -36.5(4) . . . . ?
O6 Cu2 N2 C47 52.6(4) 2_667 . . . ?
O5 Cu2 N2 C47 -125.8(4) . . . . ?
O7 Cu2 N2 C47 142.9(3) 2_667 . . . ?
Cu2 Cu2 N2 C47 141.3(14) 2_667 . . . ?
O8 Cu2 N2 C46 142.1(3) . . . . ?
O6 Cu2 N2 C46 -128.8(3) 2_667 . . . ?
O5 Cu2 N2 C46 52.8(3) . . . . ?
O7 Cu2 N2 C46 -38.5(3) 2_667 . . . ?
Cu2 Cu2 N2 C46 -40.1(17) 2_667 . . . ?
O2 C1 O1 Cu1 5.9(5) . . . 2_656 ?
C2 C1 O1 Cu1 -175.5(2) . . . 2_656 ?
O1 C1 O2 Cu1 -6.2(5) . . . . ?
C2 C1 O2 Cu1 175.2(2) . . . . ?
O1 Cu1 O2 C1 5.6(7) 2_656 . . . ?
O3 Cu1 O2 C1 -84.1(3) . . . . ?
O4 Cu1 O2 C1 85.5(3) 2_656 . . . ?
N1 Cu1 O2 C1 177.2(2) . . . . ?
Cu1 Cu1 O2 C1 3.3(2) 2_656 . . . ?
O4 C12 O3 Cu1 4.5(5) . . . . ?
C13 C12 O3 Cu1 -176.8(2) . . . . ?
O1 Cu1 O3 C12 -83.5(3) 2_656 . . . ?
O2 Cu1 O3 C12 86.0(3) . . . . ?
O4 Cu1 O3 C12 6.5(7) 2_656 . . . ?
N1 Cu1 O3 C12 -179.4(3) . . . . ?
Cu1 Cu1 O3 C12 -0.9(2) 2_656 . . . ?
O3 C12 O4 Cu1 -6.7(5) . . . 2_656 ?
C13 C12 O4 Cu1 174.6(2) . . . 2_656 ?
O6 C23 O5 Cu2 0.9(6) . . . . ?
C24 C23 O5 Cu2 -178.7(2) . . . . ?
O8 Cu2 O5 C23 87.1(3) . . . . ?
O6 Cu2 O5 C23 12.7(9) 2_667 . . . ?
O7 Cu2 O5 C23 -81.9(3) 2_667 . . . ?
N2 Cu2 O5 C23 -175.5(3) . . . . ?
Cu2 Cu2 O5 C23 1.5(3) 2_667 . . . ?
O5 C23 O6 Cu2 -3.9(6) . . . 2_667 ?
C24 C23 O6 Cu2 175.7(2) . . . 2_667 ?
O8 C34 O7 Cu2 1.3(6) . . . 2_667 ?
C35 C34 O7 Cu2 -178.5(2) . . . 2_667 ?
O7 C34 O8 Cu2 -2.1(6) . . . . ?
C35 C34 O8 Cu2 177.7(2) . . . . ?
O6 Cu2 O8 C34 85.8(3) 2_667 . . . ?
O5 Cu2 O8 C34 -83.5(3) . . . . ?
O7 Cu2 O8 C34 4.5(9) 2_667 . . . ?
N2 Cu2 O8 C34 -178.6(3) . . . . ?
Cu2 Cu2 O8 C34 1.5(3) 2_667 . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        28.43
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         1.468
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.121
####################################################################### 
# 
# 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_a_90K
_database_code_depnum_ccdc_archive 'CCDC 1038818'
_audit_update_record             
;
2014-12-11 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H32 Cu2 N2 O8'
_chemical_formula_weight         891.84

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                   10.4745(11)
_cell_length_b                   11.6064(12)
_cell_length_c                   17.0370(17)
_cell_angle_alpha                97.583(2)
_cell_angle_beta                 104.918(2)
_cell_angle_gamma                90.081(2)
_cell_volume                     1982.5(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    90
_cell_measurement_reflns_used    7272
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      28.29

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    1.133
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6012
_exptl_absorpt_correction_T_max  0.8951
_exptl_absorpt_process_details   
;
SADABS; sheldrick, 1996
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14013
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         28.29
_reflns_number_total             9616
_reflns_number_gt                7440
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0705P)²+0.6849P] 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         9616
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_ref         0.1264
_refine_ls_wR_factor_gt          0.1139
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1471(3) 0.3852(3) 0.60091(17) 0.0227(6) Uani 1 1 d . . .
C2 C 0.2311(3) 0.3140(3) 0.66124(18) 0.0236(6) Uani 1 1 d . . .
C3 C 0.2416(3) 0.1910(2) 0.64249(18) 0.0230(6) Uani 1 1 d . . .
C4 C 0.1680(3) 0.1216(2) 0.57014(18) 0.0228(6) Uani 1 1 d . . .
H4 H 0.1036 0.1563 0.5310 0.027 Uiso 1 1 calc R . .
C5 C 0.1887(3) 0.0046(3) 0.5561(2) 0.0303(7) Uani 1 1 d . . .
H5 H 0.1396 -0.0402 0.5067 0.036 Uiso 1 1 calc R . .
C6 C 0.2812(3) -0.0497(3) 0.6134(2) 0.0319(7) Uani 1 1 d . . .
H6 H 0.2969 -0.1300 0.6021 0.038 Uiso 1 1 calc R . .
C7 C 0.3481(3) 0.0132(3) 0.6849(2) 0.0300(7) Uani 1 1 d . . .
H7 H 0.4078 -0.0248 0.7245 0.036 Uiso 1 1 calc R . .
C8 C 0.3314(3) 0.1347(3) 0.70239(19) 0.0263(6) Uani 1 1 d . . .
C9 C 0.4048(3) 0.1985(3) 0.7765(2) 0.0349(7) Uani 1 1 d . . .
H9 H 0.4659 0.1600 0.8150 0.042 Uiso 1 1 calc R . .
C10 C 0.3893(3) 0.3147(3) 0.7935(2) 0.0375(8) Uani 1 1 d . . .
H10 H 0.4372 0.3566 0.8443 0.045 Uiso 1 1 calc R . .
C11 C 0.3021(3) 0.3720(3) 0.73533(18) 0.0282(6) Uani 1 1 d . . .
H11 H 0.2918 0.4532 0.7475 0.034 Uiso 1 1 calc R . .
C12 C 0.1963(3) 0.6081(2) 0.47870(16) 0.0185(5) Uani 1 1 d . . .
C13 C 0.3060(3) 0.6807(2) 0.46641(17) 0.0204(6) Uani 1 1 d . . .
C14 C 0.2729(3) 0.7749(3) 0.42037(17) 0.0231(6) Uani 1 1 d . . .
C15 C 0.1416(3) 0.7941(3) 0.37750(19) 0.0292(7) Uani 1 1 d . . .
H15 H 0.0720 0.7420 0.3781 0.035 Uiso 1 1 calc R . .
C16 C 0.1144(3) 0.8870(3) 0.3353(2) 0.0377(8) Uani 1 1 d . . .
H16 H 0.0258 0.8993 0.3069 0.045 Uiso 1 1 calc R . .
C17 C 0.2165(3) 0.9650(3) 0.3334(2) 0.0387(8) Uani 1 1 d . . .
H17 H 0.1960 1.0301 0.3045 0.046 Uiso 1 1 calc R . .
C18 C 0.3431(3) 0.9478(3) 0.3723(2) 0.0319(7) Uani 1 1 d . . .
H18 H 0.4110 1.0007 0.3702 0.038 Uiso 1 1 calc R . .
C19 C 0.3761(3) 0.8518(3) 0.41633(18) 0.0245(6) Uani 1 1 d . . .
C20 C 0.5081(3) 0.8292(3) 0.45549(18) 0.0272(6) Uani 1 1 d . . .
H20 H 0.5774 0.8810 0.4539 0.033 Uiso 1 1 calc R . .
C21 C 0.5374(3) 0.7352(3) 0.49527(19) 0.0294(7) Uani 1 1 d . . .
H21 H 0.6271 0.7195 0.5189 0.035 Uiso 1 1 calc R . .
C22 C 0.4349(3) 0.6601(3) 0.50172(19) 0.0257(6) Uani 1 1 d . . .
H22 H 0.4559 0.5952 0.5307 0.031 Uiso 1 1 calc R . .
C23 C 0.0894(2) 0.8151(2) 1.05587(17) 0.0174(5) Uani 1 1 d . . .
C24 C 0.1521(3) 0.7076(2) 1.08711(18) 0.0218(6) Uani 1 1 d . . .
C25 C 0.1599(3) 0.6013(2) 1.0342(2) 0.0246(6) Uani 1 1 d . . .
C26 C 0.1009(3) 0.5800(2) 0.9494(2) 0.0266(6) Uani 1 1 d . . .
H26 H 0.0513 0.6391 0.9232 0.032 Uiso 1 1 calc R . .
C27 C 0.1126(3) 0.4764(3) 0.9032(2) 0.0346(8) Uani 1 1 d . . .
H27 H 0.0722 0.4651 0.8459 0.041 Uiso 1 1 calc R . .
C28 C 0.1844(4) 0.3867(3) 0.9403(3) 0.0430(9) Uani 1 1 d . . .
H28 H 0.1933 0.3152 0.9082 0.052 Uiso 1 1 calc R . .
C29 C 0.2400(4) 0.4027(3) 1.0212(3) 0.0438(10) Uani 1 1 d . . .
H29 H 0.2875 0.3413 1.0458 0.053 Uiso 1 1 calc R . .
C30 C 0.2304(3) 0.5092(3) 1.0720(2) 0.0341(8) Uani 1 1 d . . .
C31 C 0.2868(4) 0.5233(3) 1.1580(3) 0.0445(9) Uani 1 1 d . . .
H31 H 0.3334 0.4615 1.1824 0.053 Uiso 1 1 calc R . .
C32 C 0.2753(4) 0.6230(3) 1.2054(2) 0.0447(9) Uani 1 1 d . . .
H32 H 0.3122 0.6306 1.2630 0.054 Uiso 1 1 calc R . .
C33 C 0.2085(3) 0.7159(3) 1.1696(2) 0.0327(7) Uani 1 1 d . . .
H33 H 0.2024 0.7862 1.2037 0.039 Uiso 1 1 calc R . .
C34 C 0.2364(2) 1.0771(2) 1.02724(16) 0.0153(5) Uani 1 1 d . . .
C35 C 0.3752(2) 1.1265(2) 1.04704(17) 0.0171(5) Uani 1 1 d . . .
C36 C 0.4475(3) 1.1799(2) 1.12752(17) 0.0192(5) Uani 1 1 d . . .
C37 C 0.4025(3) 1.1829(3) 1.20012(18) 0.0240(6) Uani 1 1 d . . .
H37 H 0.3219 1.1432 1.1977 0.029 Uiso 1 1 calc R . .
C38 C 0.4746(3) 1.2428(3) 1.27386(19) 0.0323(7) Uani 1 1 d . . .
H38 H 0.4416 1.2455 1.3210 0.039 Uiso 1 1 calc R . .
C39 C 0.5962(3) 1.2998(3) 1.2801(2) 0.0363(8) Uani 1 1 d . . .
H39 H 0.6445 1.3413 1.3309 0.044 Uiso 1 1 calc R . .
C40 C 0.6439(3) 1.2950(3) 1.2132(2) 0.0292(7) Uani 1 1 d . . .
H40 H 0.7268 1.3324 1.2181 0.035 Uiso 1 1 calc R . .
C41 C 0.5730(3) 1.2354(2) 1.13574(19) 0.0225(6) Uani 1 1 d . . .
C42 C 0.6262(3) 1.2316(3) 1.0674(2) 0.0282(7) Uani 1 1 d . . .
H42 H 0.7105 1.2673 1.0737 0.034 Uiso 1 1 calc R . .
C43 C 0.5581(3) 1.1775(3) 0.9928(2) 0.0315(7) Uani 1 1 d . . .
H43 H 0.5956 1.1741 0.9473 0.038 Uiso 1 1 calc R . .
C44 C 0.4317(3) 1.1262(3) 0.98272(18) 0.0237(6) Uani 1 1 d . . .
H44 H 0.3843 1.0904 0.9298 0.028 Uiso 1 1 calc R . .
C45 C -0.0783(3) 0.6798(2) 0.71918(17) 0.0207(6) Uani 1 1 d . . .
H45 H -0.1297 0.6092 0.7086 0.025 Uiso 1 1 calc R . .
C46 C -0.0714(3) 0.7542(2) 0.79053(16) 0.0195(5) Uani 1 1 d . . .
H46 H -0.1196 0.7344 0.8274 0.023 Uiso 1 1 calc R . .
C47 C 0.0679(3) 0.8773(2) 0.75568(17) 0.0201(5) Uani 1 1 d . . .
H47 H 0.1225 0.9461 0.7674 0.024 Uiso 1 1 calc R . .
C48 C 0.0587(3) 0.8038(2) 0.68365(17) 0.0218(6) Uani 1 1 d . . .
H48 H 0.1057 0.8242 0.6464 0.026 Uiso 1 1 calc R . .
Cu1 Cu -0.00768(3) 0.57747(3) 0.560402(19) 0.01665(9) Uani 1 1 d . . .
Cu2 Cu 0.00785(3) 0.96055(3) 0.927393(18) 0.01356(9) Uani 1 1 d . . .
N1 N -0.0145(2) 0.70480(19) 0.66492(13) 0.0179(5) Uani 1 1 d . . .
N2 N 0.0018(2) 0.85374(19) 0.80904(13) 0.0164(4) Uani 1 1 d . . .
O1 O 0.1243(2) 0.34717(18) 0.52577(13) 0.0288(5) Uani 1 1 d . . .
O2 O 0.1070(2) 0.47831(19) 0.62972(13) 0.0323(5) Uani 1 1 d . . .
O3 O 0.1453(2) 0.64868(18) 0.53530(13) 0.0269(5) Uani 1 1 d . . .
O4 O 0.1612(2) 0.51471(18) 0.43225(13) 0.0284(5) Uani 1 1 d . . .
O5 O 0.0743(2) 0.82451(16) 0.98132(12) 0.0228(4) Uani 1 1 d . . .
O6 O 0.0576(2) 0.89131(17) 1.10686(12) 0.0245(4) Uani 1 1 d . . .
O7 O 0.17471(18) 1.09236(18) 1.08190(12) 0.0253(5) Uani 1 1 d . . .
O8 O 0.18879(18) 1.02539(17) 0.95605(11) 0.0205(4) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O2 1.246(4) . ?
C1 O1 1.259(4) . ?
C1 C2 1.508(4) . ?
C2 C11 1.375(4) . ?
C2 C3 1.431(4) . ?
C3 C4 1.418(4) . ?
C3 C8 1.428(4) . ?
C4 C5 1.375(4) . ?
C5 C6 1.403(5) . ?
C6 C7 1.354(5) . ?
C7 C8 1.422(4) . ?
C8 C9 1.409(5) . ?
C9 C10 1.360(5) . ?
C10 C11 1.403(5) . ?
C12 O4 1.248(3) . ?
C12 O3 1.259(3) . ?
C12 C13 1.497(4) . ?
C13 C22 1.364(4) . ?
C13 C14 1.420(4) . ?
C14 C15 1.414(4) . ?
C14 C19 1.422(4) . ?
C15 C16 1.364(5) . ?
C16 C17 1.409(5) . ?
C17 C18 1.349(5) . ?
C18 C19 1.418(4) . ?
C19 C20 1.413(4) . ?
C20 C21 1.354(4) . ?
C21 C22 1.417(4) . ?
C23 O5 1.258(3) . ?
C23 O6 1.263(3) . ?
C23 C24 1.506(4) . ?
C24 C33 1.368(4) . ?
C24 C25 1.444(4) . ?
C25 C26 1.406(5) . ?
C25 C30 1.429(4) . ?
C26 C27 1.371(4) . ?
C27 C28 1.407(5) . ?
C28 C29 1.339(6) . ?
C29 C30 1.432(5) . ?
C30 C31 1.418(5) . ?
C31 C32 1.345(5) . ?
C32 C33 1.407(5) . ?
C34 O8 1.255(3) . ?
C34 O7 1.258(3) . ?
C34 C35 1.500(3) . ?
C35 C44 1.373(4) . ?
C35 C36 1.441(4) . ?
C36 C41 1.429(4) . ?
C36 C37 1.429(4) . ?
C37 C38 1.383(4) . ?
C38 C39 1.408(5) . ?
C39 C40 1.351(5) . ?
C40 C41 1.423(4) . ?
C41 C42 1.409(4) . ?
C42 C43 1.357(4) . ?
C43 C44 1.411(4) . ?
C45 N1 1.332(3) . ?
C45 C46 1.381(4) . ?
C46 N2 1.341(3) . ?
C47 N2 1.330(3) . ?
C47 C48 1.381(4) . ?
C48 N1 1.336(3) . ?
Cu1 O2 1.948(2) . ?
Cu1 O1 1.957(2) 2_566 ?
Cu1 O3 1.969(2) . ?
Cu1 O4 1.970(2) 2_566 ?
Cu1 N1 2.175(2) . ?
Cu1 Cu1 2.5866(6) 2_566 ?
Cu2 O8 1.9543(18) . ?
Cu2 O6 1.9567(19) 2_577 ?
Cu2 O7 1.9682(19) 2_577 ?
Cu2 O5 1.9694(19) . ?
Cu2 N2 2.209(2) . ?
Cu2 Cu2 2.5687(6) 2_577 ?
O1 Cu1 1.957(2) 2_566 ?
O4 Cu1 1.970(2) 2_566 ?
O6 Cu2 1.9567(19) 2_577 ?
O7 Cu2 1.9682(19) 2_577 ?

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
O2 C1 O1 125.1(3) . . ?
O2 C1 C2 117.0(3) . . ?
O1 C1 C2 117.9(3) . . ?
C11 C2 C3 120.2(3) . . ?
C11 C2 C1 117.5(3) . . ?
C3 C2 C1 122.2(3) . . ?
C4 C3 C8 118.1(3) . . ?
C4 C3 C2 125.0(3) . . ?
C8 C3 C2 116.9(3) . . ?
C5 C4 C3 120.7(3) . . ?
C4 C5 C6 121.0(3) . . ?
C7 C6 C5 119.5(3) . . ?
C6 C7 C8 121.8(3) . . ?
C9 C8 C7 120.6(3) . . ?
C9 C8 C3 120.7(3) . . ?
C7 C8 C3 118.7(3) . . ?
C10 C9 C8 120.8(3) . . ?
C9 C10 C11 119.4(3) . . ?
C2 C11 C10 121.8(3) . . ?
O4 C12 O3 125.3(3) . . ?
O4 C12 C13 118.6(2) . . ?
O3 C12 C13 116.0(2) . . ?
C22 C13 C14 120.7(3) . . ?
C22 C13 C12 120.7(3) . . ?
C14 C13 C12 118.5(2) . . ?
C15 C14 C13 122.6(3) . . ?
C15 C14 C19 118.7(3) . . ?
C13 C14 C19 118.6(3) . . ?
C16 C15 C14 120.5(3) . . ?
C15 C16 C17 120.6(3) . . ?
C18 C17 C16 120.4(3) . . ?
C17 C18 C19 120.9(3) . . ?
C20 C19 C18 122.3(3) . . ?
C20 C19 C14 118.9(3) . . ?
C18 C19 C14 118.8(3) . . ?
C21 C20 C19 121.2(3) . . ?
C20 C21 C22 120.2(3) . . ?
C13 C22 C21 120.2(3) . . ?
O5 C23 O6 124.1(2) . . ?
O5 C23 C24 118.2(2) . . ?
O6 C23 C24 117.6(2) . . ?
C33 C24 C25 120.0(3) . . ?
C33 C24 C23 116.6(3) . . ?
C25 C24 C23 123.3(3) . . ?
C26 C25 C30 117.5(3) . . ?
C26 C25 C24 125.5(3) . . ?
C30 C25 C24 116.9(3) . . ?
C27 C26 C25 122.0(3) . . ?
C26 C27 C28 120.3(4) . . ?
C29 C28 C27 119.5(3) . . ?
C28 C29 C30 122.2(3) . . ?
C31 C30 C25 120.3(3) . . ?
C31 C30 C29 121.4(3) . . ?
C25 C30 C29 118.3(3) . . ?
C32 C31 C30 121.0(3) . . ?
C31 C32 C33 120.0(4) . . ?
C24 C33 C32 121.8(3) . . ?
O8 C34 O7 124.5(2) . . ?
O8 C34 C35 117.2(2) . . ?
O7 C34 C35 118.3(2) . . ?
C44 C35 C36 119.1(2) . . ?
C44 C35 C34 116.9(2) . . ?
C36 C35 C34 124.0(2) . . ?
C41 C36 C37 117.1(3) . . ?
C41 C36 C35 118.0(3) . . ?
C37 C36 C35 124.9(2) . . ?
C38 C37 C36 120.9(3) . . ?
C37 C38 C39 121.0(3) . . ?
C40 C39 C38 119.6(3) . . ?
C39 C40 C41 121.7(3) . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 C36 120.2(3) . . ?
C40 C41 C36 119.7(3) . . ?
C43 C42 C41 120.7(3) . . ?
C42 C43 C44 119.9(3) . . ?
C35 C44 C43 122.0(3) . . ?
N1 C45 C46 121.4(2) . . ?
N2 C46 C45 121.5(2) . . ?
N2 C47 C48 121.3(2) . . ?
N1 C48 C47 121.9(3) . . ?
O2 Cu1 O1 169.20(9) . 2_566 ?
O2 Cu1 O3 91.18(10) . . ?
O1 Cu1 O3 88.91(10) 2_566 . ?
O2 Cu1 O4 88.77(10) . 2_566 ?
O1 Cu1 O4 89.18(10) 2_566 2_566 ?
O3 Cu1 O4 169.48(8) . 2_566 ?
O2 Cu1 N1 92.37(9) . . ?
O1 Cu1 N1 98.34(9) 2_566 . ?
O3 Cu1 N1 96.86(8) . . ?
O4 Cu1 N1 93.66(8) 2_566 . ?
O2 Cu1 Cu1 85.55(6) . 2_566 ?
O1 Cu1 Cu1 83.75(6) 2_566 2_566 ?
O3 Cu1 Cu1 82.72(6) . 2_566 ?
O4 Cu1 Cu1 86.79(6) 2_566 2_566 ?
N1 Cu1 Cu1 177.86(7) . 2_566 ?
O8 Cu2 O6 89.63(9) . 2_577 ?
O8 Cu2 O7 169.91(8) . 2_577 ?
O6 Cu2 O7 89.64(9) 2_577 2_577 ?
O8 Cu2 O5 89.13(8) . . ?
O6 Cu2 O5 169.98(8) 2_577 . ?
O7 Cu2 O5 89.84(9) 2_577 . ?
O8 Cu2 N2 100.16(8) . . ?
O6 Cu2 N2 102.23(8) 2_577 . ?
O7 Cu2 N2 89.83(8) 2_577 . ?
O5 Cu2 N2 87.78(8) . . ?
O8 Cu2 Cu2 88.95(6) . 2_577 ?
O6 Cu2 Cu2 88.11(6) 2_577 2_577 ?
O7 Cu2 Cu2 80.97(6) 2_577 2_577 ?
O5 Cu2 Cu2 81.92(6) . 2_577 ?
N2 Cu2 Cu2 166.16(6) . 2_577 ?
C45 N1 C48 116.9(2) . . ?
C45 N1 Cu1 120.65(18) . . ?
C48 N1 Cu1 121.82(17) . . ?
C47 N2 C46 117.0(2) . . ?
C47 N2 Cu2 125.81(18) . . ?
C46 N2 Cu2 117.16(17) . . ?
C1 O1 Cu1 123.34(19) . 2_566 ?
C1 O2 Cu1 122.08(19) . . ?
C12 O3 Cu1 124.83(18) . . ?
C12 O4 Cu1 120.25(18) . 2_566 ?
C23 O5 Cu2 126.17(17) . . ?
C23 O6 Cu2 119.53(18) . 2_577 ?
C34 O7 Cu2 127.01(18) . 2_577 ?
C34 O8 Cu2 118.58(17) . . ?

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
O2 C1 C2 C11 -26.4(4) . . . . ?
O1 C1 C2 C11 152.8(3) . . . . ?
O2 C1 C2 C3 155.7(3) . . . . ?
O1 C1 C2 C3 -25.2(4) . . . . ?
C11 C2 C3 C4 176.5(3) . . . . ?
C1 C2 C3 C4 -5.6(4) . . . . ?
C11 C2 C3 C8 -2.2(4) . . . . ?
C1 C2 C3 C8 175.7(2) . . . . ?
C8 C3 C4 C5 -3.9(4) . . . . ?
C2 C3 C4 C5 177.4(3) . . . . ?
C3 C4 C5 C6 1.2(4) . . . . ?
C4 C5 C6 C7 2.1(5) . . . . ?
C5 C6 C7 C8 -2.7(5) . . . . ?
C6 C7 C8 C9 -178.4(3) . . . . ?
C6 C7 C8 C3 -0.1(4) . . . . ?
C4 C3 C8 C9 -178.4(3) . . . . ?
C2 C3 C8 C9 0.4(4) . . . . ?
C4 C3 C8 C7 3.3(4) . . . . ?
C2 C3 C8 C7 -177.9(3) . . . . ?
C7 C8 C9 C10 179.9(3) . . . . ?
C3 C8 C9 C10 1.7(5) . . . . ?
C8 C9 C10 C11 -2.0(5) . . . . ?
C3 C2 C11 C10 2.0(5) . . . . ?
C1 C2 C11 C10 -176.0(3) . . . . ?
C9 C10 C11 C2 0.1(5) . . . . ?
O4 C12 C13 C22 -85.6(3) . . . . ?
O3 C12 C13 C22 95.6(3) . . . . ?
O4 C12 C13 C14 97.3(3) . . . . ?
O3 C12 C13 C14 -81.5(3) . . . . ?
C22 C13 C14 C15 175.0(3) . . . . ?
C12 C13 C14 C15 -7.9(4) . . . . ?
C22 C13 C14 C19 -4.1(4) . . . . ?
C12 C13 C14 C19 173.0(2) . . . . ?
C13 C14 C15 C16 178.8(3) . . . . ?
C19 C14 C15 C16 -2.1(5) . . . . ?
C14 C15 C16 C17 0.3(5) . . . . ?
C15 C16 C17 C18 1.0(6) . . . . ?
C16 C17 C18 C19 -0.5(5) . . . . ?
C17 C18 C19 C20 177.9(3) . . . . ?
C17 C18 C19 C14 -1.4(5) . . . . ?
C15 C14 C19 C20 -176.7(3) . . . . ?
C13 C14 C19 C20 2.4(4) . . . . ?
C15 C14 C19 C18 2.6(4) . . . . ?
C13 C14 C19 C18 -178.3(3) . . . . ?
C18 C19 C20 C21 -178.2(3) . . . . ?
C14 C19 C20 C21 1.1(4) . . . . ?
C19 C20 C21 C22 -3.0(5) . . . . ?
C14 C13 C22 C21 2.2(4) . . . . ?
C12 C13 C22 C21 -174.8(3) . . . . ?
C20 C21 C22 C13 1.4(5) . . . . ?
O5 C23 C24 C33 158.0(3) . . . . ?
O6 C23 C24 C33 -20.6(4) . . . . ?
O5 C23 C24 C25 -19.1(4) . . . . ?
O6 C23 C24 C25 162.3(3) . . . . ?
C33 C24 C25 C26 176.8(3) . . . . ?
C23 C24 C25 C26 -6.1(4) . . . . ?
C33 C24 C25 C30 -1.3(4) . . . . ?
C23 C24 C25 C30 175.8(3) . . . . ?
C30 C25 C26 C27 -1.8(4) . . . . ?
C24 C25 C26 C27 -179.9(3) . . . . ?
C25 C26 C27 C28 0.6(5) . . . . ?
C26 C27 C28 C29 0.7(5) . . . . ?
C27 C28 C29 C30 -0.6(6) . . . . ?
C26 C25 C30 C31 -177.0(3) . . . . ?
C24 C25 C30 C31 1.2(4) . . . . ?
C26 C25 C30 C29 1.8(4) . . . . ?
C24 C25 C30 C29 -179.9(3) . . . . ?
C28 C29 C30 C31 178.2(4) . . . . ?
C28 C29 C30 C25 -0.6(5) . . . . ?
C25 C30 C31 C32 0.0(5) . . . . ?
C29 C30 C31 C32 -178.8(4) . . . . ?
C30 C31 C32 C33 -1.1(6) . . . . ?
C25 C24 C33 C32 0.2(5) . . . . ?
C23 C24 C33 C32 -177.1(3) . . . . ?
C31 C32 C33 C24 1.1(6) . . . . ?
O8 C34 C35 C44 9.2(4) . . . . ?
O7 C34 C35 C44 -169.1(3) . . . . ?
O8 C34 C35 C36 -174.8(2) . . . . ?
O7 C34 C35 C36 6.9(4) . . . . ?
C44 C35 C36 C41 3.0(4) . . . . ?
C34 C35 C36 C41 -172.8(2) . . . . ?
C44 C35 C36 C37 -177.8(3) . . . . ?
C34 C35 C36 C37 6.3(4) . . . . ?
C41 C36 C37 C38 3.5(4) . . . . ?
C35 C36 C37 C38 -175.7(3) . . . . ?
C36 C37 C38 C39 -1.8(5) . . . . ?
C37 C38 C39 C40 -0.6(5) . . . . ?
C38 C39 C40 C41 1.2(5) . . . . ?
C39 C40 C41 C42 -179.6(3) . . . . ?
C39 C40 C41 C36 0.6(4) . . . . ?
C37 C36 C41 C42 177.3(3) . . . . ?
C35 C36 C41 C42 -3.5(4) . . . . ?
C37 C36 C41 C40 -2.9(4) . . . . ?
C35 C36 C41 C40 176.3(2) . . . . ?
C40 C41 C42 C43 -178.4(3) . . . . ?
C36 C41 C42 C43 1.4(5) . . . . ?
C41 C42 C43 C44 1.2(5) . . . . ?
C36 C35 C44 C43 -0.6(4) . . . . ?
C34 C35 C44 C43 175.6(3) . . . . ?
C42 C43 C44 C35 -1.6(5) . . . . ?
N1 C45 C46 N2 -1.3(5) . . . . ?
N2 C47 C48 N1 -1.4(5) . . . . ?
C46 C45 N1 C48 1.5(4) . . . . ?
C46 C45 N1 Cu1 172.7(2) . . . . ?
C47 C48 N1 C45 -0.2(4) . . . . ?
C47 C48 N1 Cu1 -171.3(2) . . . . ?
O2 Cu1 N1 C45 -69.5(2) . . . . ?
O1 Cu1 N1 C45 109.1(2) 2_566 . . . ?
O3 Cu1 N1 C45 -161.0(2) . . . . ?
O4 Cu1 N1 C45 19.4(2) 2_566 . . . ?
Cu1 Cu1 N1 C45 -82.6(17) 2_566 . . . ?
O2 Cu1 N1 C48 101.2(2) . . . . ?
O1 Cu1 N1 C48 -80.1(2) 2_566 . . . ?
O3 Cu1 N1 C48 9.8(2) . . . . ?
O4 Cu1 N1 C48 -169.8(2) 2_566 . . . ?
Cu1 Cu1 N1 C48 88.1(17) 2_566 . . . ?
C48 C47 N2 C46 1.5(4) . . . . ?
C48 C47 N2 Cu2 179.1(2) . . . . ?
C45 C46 N2 C47 -0.3(4) . . . . ?
C45 C46 N2 Cu2 -178.0(2) . . . . ?
O8 Cu2 N2 C47 -31.5(2) . . . . ?
O6 Cu2 N2 C47 60.4(2) 2_577 . . . ?
O7 Cu2 N2 C47 150.0(2) 2_577 . . . ?
O5 Cu2 N2 C47 -120.2(2) . . . . ?
Cu2 Cu2 N2 C47 -161.96(19) 2_577 . . . ?
O8 Cu2 N2 C46 146.1(2) . . . . ?
O6 Cu2 N2 C46 -122.0(2) 2_577 . . . ?
O7 Cu2 N2 C46 -32.5(2) 2_577 . . . ?
O5 Cu2 N2 C46 57.4(2) . . . . ?
Cu2 Cu2 N2 C46 15.6(4) 2_577 . . . ?
O2 C1 O1 Cu1 -5.3(4) . . . 2_566 ?
C2 C1 O1 Cu1 175.66(18) . . . 2_566 ?
O1 C1 O2 Cu1 3.2(4) . . . . ?
C2 C1 O2 Cu1 -177.71(18) . . . . ?
O1 Cu1 O2 C1 7.5(7) 2_566 . . . ?
O3 Cu1 O2 C1 -82.8(2) . . . . ?
O4 Cu1 O2 C1 86.6(2) 2_566 . . . ?
N1 Cu1 O2 C1 -179.7(2) . . . . ?
Cu1 Cu1 O2 C1 -0.2(2) 2_566 . . . ?
O4 C12 O3 Cu1 -2.9(4) . . . . ?
C13 C12 O3 Cu1 175.74(18) . . . . ?
O2 Cu1 O3 C12 86.0(2) . . . . ?
O1 Cu1 O3 C12 -83.2(2) 2_566 . . . ?
O4 Cu1 O3 C12 -3.6(7) 2_566 . . . ?
N1 Cu1 O3 C12 178.6(2) . . . . ?
Cu1 Cu1 O3 C12 0.7(2) 2_566 . . . ?
O3 C12 O4 Cu1 3.9(4) . . . 2_566 ?
C13 C12 O4 Cu1 -174.79(19) . . . 2_566 ?
O6 C23 O5 Cu2 3.4(4) . . . . ?
C24 C23 O5 Cu2 -175.09(17) . . . . ?
O8 Cu2 O5 C23 88.4(2) . . . . ?
O6 Cu2 O5 C23 5.4(6) 2_577 . . . ?
O7 Cu2 O5 C23 -81.6(2) 2_577 . . . ?
N2 Cu2 O5 C23 -171.4(2) . . . . ?
Cu2 Cu2 O5 C23 -0.7(2) 2_577 . . . ?
O5 C23 O6 Cu2 -4.6(4) . . . 2_577 ?
C24 C23 O6 Cu2 173.91(17) . . . 2_577 ?
O8 C34 O7 Cu2 0.9(4) . . . 2_577 ?
C35 C34 O7 Cu2 179.12(17) . . . 2_577 ?
O7 C34 O8 Cu2 -1.4(4) . . . . ?
C35 C34 O8 Cu2 -179.59(16) . . . . ?
O6 Cu2 O8 C34 89.1(2) 2_577 . . . ?
O7 Cu2 O8 C34 3.2(6) 2_577 . . . ?
O5 Cu2 O8 C34 -80.9(2) . . . . ?
N2 Cu2 O8 C34 -168.53(19) . . . . ?
Cu2 Cu2 O8 C34 0.99(19) 2_577 . . . ?

_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full        28.29
_diffrn_measured_fraction_theta_full 0.977
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.103
####################################################################### 
# 
# 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_a_293K
_database_code_depnum_ccdc_archive 'CCDC 1038819'
_audit_update_record             
;
2014-12-11 deposited with the CCDC.
2015-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H32 Cu2 N2 O8'
_chemical_formula_weight         891.84

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                   10.6065(8)
_cell_length_b                   11.6485(9)
_cell_length_c                   17.4513(14)
_cell_angle_alpha                80.612(2)
_cell_angle_beta                 75.2150(10)
_cell_angle_gamma                89.821(2)
_cell_volume                     2055.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293
_cell_measurement_reflns_used    5187
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      28.27

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.6110
_exptl_absorpt_correction_T_max  0.8986
_exptl_absorpt_process_details   
;
SADABS; sheldrick; 1996
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293
_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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15194
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.22
_diffrn_reflns_theta_max         28.28
_reflns_number_total             10052
_reflns_number_gt                6592
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0916P)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         10052
_refine_ls_number_parameters     541
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1625
_refine_ls_wR_factor_gt          0.1365
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.0901(3) 0.3172(3) -0.0529(2) 0.0458(8) Uani 1 1 d . . .
C2 C 0.1520(4) 0.2120(3) -0.0840(3) 0.0597(10) Uani 1 1 d . . .
C3 C 0.2038(5) 0.2247(4) -0.1654(3) 0.0877(15) Uani 1 1 d . . .
H3 H 0.1949 0.2954 -0.1967 0.105 Uiso 1 1 calc R . .
C4 C 0.2698(7) 0.1368(6) -0.2042(5) 0.136(3) Uani 1 1 d . . .
H4 H 0.3035 0.1487 -0.2597 0.163 Uiso 1 1 calc R . .
C5 C 0.2822(7) 0.0368(7) -0.1594(5) 0.125(3) Uani 1 1 d . . .
H5 H 0.3266 -0.0216 -0.1844 0.150 Uiso 1 1 calc R . .
C6 C 0.2300(5) 0.0143(4) -0.0739(5) 0.0969(19) Uani 1 1 d . . .
C7 C 0.2391(7) -0.0945(5) -0.0266(6) 0.129(3) Uani 1 1 d . . .
H7 H 0.2822 -0.1535 -0.0515 0.154 Uiso 1 1 calc R . .
C8 C 0.1861(7) -0.1157(5) 0.0551(6) 0.127(3) Uani 1 1 d . . .
H8 H 0.1952 -0.1879 0.0845 0.152 Uiso 1 1 calc R . .
C9 C 0.1176(6) -0.0286(4) 0.0951(4) 0.1049(19) Uani 1 1 d . . .
H9 H 0.0819 -0.0429 0.1504 0.126 Uiso 1 1 calc R . .
C10 C 0.1048(4) 0.0783(3) 0.0499(3) 0.0752(13) Uani 1 1 d . . .
H10 H 0.0579 0.1350 0.0756 0.090 Uiso 1 1 calc R . .
C11 C 0.1614(4) 0.1039(3) -0.0345(3) 0.0651(12) Uani 1 1 d . . .
C12 C 0.2328(3) 0.5764(3) -0.02350(19) 0.0394(7) Uani 1 1 d . . .
C13 C 0.3699(3) 0.6243(3) -0.0410(2) 0.0417(7) Uani 1 1 d . . .
C14 C 0.4220(3) 0.6233(3) 0.0234(2) 0.0573(9) Uani 1 1 d . . .
H14 H 0.3734 0.5892 0.0743 0.069 Uiso 1 1 calc R . .
C15 C 0.5470(4) 0.6723(4) 0.0147(3) 0.0721(12) Uani 1 1 d . . .
H15 H 0.5803 0.6693 0.0594 0.087 Uiso 1 1 calc R . .
C16 C 0.6183(4) 0.7232(4) -0.0578(3) 0.0720(12) Uani 1 1 d . . .
H16 H 0.7001 0.7567 -0.0629 0.086 Uiso 1 1 calc R . .
C17 C 0.5708(3) 0.7265(3) -0.1264(3) 0.0570(10) Uani 1 1 d . . .
C18 C 0.6454(4) 0.7820(4) -0.2046(3) 0.0801(14) Uani 1 1 d . . .
H18 H 0.7268 0.8162 -0.2095 0.096 Uiso 1 1 calc R . .
C19 C 0.6024(5) 0.7863(5) -0.2698(3) 0.0942(17) Uani 1 1 d . . .
H19 H 0.6522 0.8251 -0.3191 0.113 Uiso 1 1 calc R . .
C20 C 0.4830(5) 0.7328(4) -0.2647(3) 0.0861(15) Uani 1 1 d . . .
H20 H 0.4542 0.7347 -0.3110 0.103 Uiso 1 1 calc R . .
C21 C 0.4061(4) 0.6768(4) -0.1916(2) 0.0627(10) Uani 1 1 d . . .
H21 H 0.3272 0.6404 -0.1897 0.075 Uiso 1 1 calc R . .
C22 C 0.4462(3) 0.6741(3) -0.1196(2) 0.0459(8) Uani 1 1 d . . .
C23 C 0.1406(4) -0.1129(3) 0.4017(2) 0.0531(9) Uani 1 1 d . . .
C24 C 0.2245(4) -0.1793(4) 0.3414(2) 0.0607(10) Uani 1 1 d . . .
C25 C 0.2930(5) -0.1158(4) 0.2699(3) 0.0774(13) Uani 1 1 d . . .
H25 H 0.2815 -0.0361 0.2595 0.093 Uiso 1 1 calc R . .
C26 C 0.3805(6) -0.1682(6) 0.2119(3) 0.114(2) Uani 1 1 d . . .
H26 H 0.4282 -0.1233 0.1643 0.136 Uiso 1 1 calc R . .
C27 C 0.3947(6) -0.2859(6) 0.2262(4) 0.1067(19) Uani 1 1 d . . .
H27 H 0.4523 -0.3210 0.1879 0.128 Uiso 1 1 calc R . .
C28 C 0.3240(5) -0.3538(4) 0.2972(3) 0.0738(12) Uani 1 1 d . . .
C29 C 0.3383(6) -0.4773(5) 0.3134(4) 0.0912(16) Uani 1 1 d . . .
H29 H 0.3939 -0.5126 0.2745 0.109 Uiso 1 1 calc R . .
C30 C 0.2747(6) -0.5432(5) 0.3823(4) 0.0994(18) Uani 1 1 d . . .
H30 H 0.2898 -0.6222 0.3926 0.119 Uiso 1 1 calc R . .
C31 C 0.1876(5) -0.4925(5) 0.4370(4) 0.0894(16) Uani 1 1 d . . .
H31 H 0.1396 -0.5396 0.4836 0.107 Uiso 1 1 calc R . .
C32 C 0.1670(4) -0.3755(3) 0.4270(3) 0.0619(10) Uani 1 1 d . . .
H32 H 0.1065 -0.3450 0.4664 0.074 Uiso 1 1 calc R . .
C33 C 0.2366(4) -0.3015(4) 0.3575(3) 0.0622(10) Uani 1 1 d . . .
C34 C 0.1981(3) 0.1064(3) 0.5147(2) 0.0495(8) Uani 1 1 d . . .
C35 C 0.3107(4) 0.1749(4) 0.5249(2) 0.0590(10) Uani 1 1 d . . .
C36 C 0.4356(4) 0.1516(4) 0.4891(3) 0.0800(13) Uani 1 1 d . . .
H36 H 0.4525 0.0898 0.4608 0.096 Uiso 1 1 calc R . .
C37 C 0.5407(5) 0.2230(6) 0.4955(4) 0.1022(19) Uani 1 1 d . . .
H37 H 0.6266 0.2083 0.4713 0.123 Uiso 1 1 calc R . .
C38 C 0.5136(6) 0.3116(6) 0.5368(4) 0.111(2) Uani 1 1 d . . .
H38 H 0.5828 0.3584 0.5395 0.133 Uiso 1 1 calc R . .
C39 C 0.3900(5) 0.3369(5) 0.5752(3) 0.0873(16) Uani 1 1 d . . .
C40 C 0.3646(8) 0.4315(6) 0.6178(4) 0.116(2) Uani 1 1 d . . .
H40 H 0.4331 0.4792 0.6204 0.139 Uiso 1 1 calc R . .
C41 C 0.2446(10) 0.4515(7) 0.6533(5) 0.143(3) Uani 1 1 d . . .
H41 H 0.2285 0.5143 0.6807 0.172 Uiso 1 1 calc R . .
C42 C 0.1412(7) 0.3820(6) 0.6512(4) 0.124(2) Uani 1 1 d . . .
H42 H 0.0569 0.3982 0.6776 0.149 Uiso 1 1 calc R . .
C43 C 0.1603(5) 0.2908(5) 0.6115(3) 0.0890(15) Uani 1 1 d . . .
H43 H 0.0894 0.2439 0.6117 0.107 Uiso 1 1 calc R . .
C44 C 0.2850(5) 0.2665(4) 0.5703(3) 0.0686(12) Uani 1 1 d . . .
C45 C -0.0730(4) 0.2511(3) 0.2121(2) 0.0562(10) Uani 1 1 d . . .
H45 H -0.1164 0.2280 0.1768 0.067 Uiso 1 1 calc R . .
C46 C -0.0781(4) 0.1788(3) 0.2834(2) 0.0558(10) Uani 1 1 d . . .
H46 H -0.1236 0.1074 0.2945 0.067 Uiso 1 1 calc R . .
C47 C 0.0441(4) 0.3096(3) 0.3169(2) 0.0614(11) Uani 1 1 d . . .
H47 H 0.0866 0.3332 0.3526 0.074 Uiso 1 1 calc R . .
C48 C 0.0502(4) 0.3814(3) 0.2452(2) 0.0543(9) Uani 1 1 d . . .
H48 H 0.0967 0.4524 0.2339 0.065 Uiso 1 1 calc R . .
Cu1 Cu 0.00450(3) 0.45668(3) 0.07183(2) 0.03645(12) Uani 1 1 d . . .
Cu2 Cu -0.00950(4) 0.08004(4) 0.44099(2) 0.04432(14) Uani 1 1 d . . .
N1 N -0.0072(3) 0.3537(2) 0.19219(16) 0.0440(6) Uani 1 1 d . . .
N2 N -0.0206(3) 0.2077(2) 0.33651(17) 0.0485(7) Uani 1 1 d . . .
O1 O 0.0616(3) 0.3957(2) -0.10296(15) 0.0576(6) Uani 1 1 d . . .
O2 O 0.0714(2) 0.32228(19) 0.02099(15) 0.0525(6) Uani 1 1 d . . .
O3 O 0.1831(2) 0.5214(2) 0.04579(14) 0.0485(6) Uani 1 1 d . . .
O4 O 0.1745(2) 0.5959(2) -0.07790(14) 0.0557(7) Uani 1 1 d . . .
O5 O 0.1003(3) -0.0185(3) 0.37430(15) 0.0686(8) Uani 1 1 d . . .
O6 O 0.1188(3) -0.1551(2) 0.47448(16) 0.0634(7) Uani 1 1 d . . .
O7 O 0.1633(3) 0.0119(2) 0.56090(15) 0.0609(7) Uani 1 1 d . . .
O8 O 0.1456(3) 0.1500(2) 0.46105(15) 0.0622(7) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.251(4) . ?
C1 O2 1.264(4) . ?
C1 C2 1.503(5) . ?
C2 C3 1.369(6) . ?
C2 C11 1.425(6) . ?
C3 C4 1.407(7) . ?
C4 C5 1.319(9) . ?
C5 C6 1.434(9) . ?
C6 C7 1.412(9) . ?
C6 C11 1.437(7) . ?
C7 C8 1.373(10) . ?
C8 C9 1.418(9) . ?
C9 C10 1.387(6) . ?
C10 C11 1.423(6) . ?
C12 O4 1.250(4) . ?
C12 O3 1.255(4) . ?
C12 C13 1.498(4) . ?
C13 C14 1.372(5) . ?
C13 C22 1.431(5) . ?
C14 C15 1.407(5) . ?
C15 C16 1.340(6) . ?
C16 C17 1.407(6) . ?
C17 C22 1.427(5) . ?
C17 C18 1.438(6) . ?
C18 C19 1.324(7) . ?
C19 C20 1.390(7) . ?
C20 C21 1.385(5) . ?
C21 C22 1.422(5) . ?
C23 O5 1.246(4) . ?
C23 O6 1.248(4) . ?
C23 C24 1.510(5) . ?
C24 C25 1.367(5) . ?
C24 C33 1.417(6) . ?
C25 C26 1.407(7) . ?
C26 C27 1.368(8) . ?
C27 C28 1.391(7) . ?
C28 C33 1.429(6) . ?
C28 C29 1.435(7) . ?
C29 C30 1.332(7) . ?
C30 C31 1.358(8) . ?
C31 C32 1.370(6) . ?
C32 C33 1.402(6) . ?
C34 O8 1.247(4) . ?
C34 O7 1.249(4) . ?
C34 C35 1.501(5) . ?
C35 C36 1.360(6) . ?
C35 C44 1.416(6) . ?
C36 C37 1.431(7) . ?
C37 C38 1.343(8) . ?
C38 C39 1.366(8) . ?
C39 C44 1.413(6) . ?
C39 C40 1.415(9) . ?
C40 C41 1.305(10) . ?
C41 C42 1.376(9) . ?
C42 C43 1.348(7) . ?
C43 C44 1.388(7) . ?
C45 N1 1.335(4) . ?
C45 C46 1.371(4) . ?
C46 N2 1.318(4) . ?
C47 N2 1.323(4) . ?
C47 C48 1.375(5) . ?
C48 N1 1.310(4) . ?
Cu1 O3 1.955(2) . ?
Cu1 O1 1.961(2) 2_565 ?
Cu1 O2 1.966(2) . ?
Cu1 O4 1.968(2) 2_565 ?
Cu1 N1 2.216(2) . ?
Cu1 Cu1 2.5708(7) 2_565 ?
Cu2 O5 1.940(3) . ?
Cu2 O6 1.956(3) 2_556 ?
Cu2 O7 1.964(2) 2_556 ?
Cu2 O8 1.972(2) . ?
Cu2 N2 2.184(3) . ?
Cu2 Cu2 2.5916(7) 2_556 ?
O1 Cu1 1.961(2) 2_565 ?
O4 Cu1 1.968(2) 2_565 ?
O6 Cu2 1.956(3) 2_556 ?
O7 Cu2 1.964(2) 2_556 ?

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 C1 O2 124.0(3) . . ?
O1 C1 C2 116.9(3) . . ?
O2 C1 C2 119.0(3) . . ?
C3 C2 C11 119.6(4) . . ?
C3 C2 C1 116.1(4) . . ?
C11 C2 C1 124.3(4) . . ?
C2 C3 C4 123.6(6) . . ?
C5 C4 C3 117.9(7) . . ?
C4 C5 C6 122.8(6) . . ?
C7 C6 C5 122.6(6) . . ?
C7 C6 C11 118.2(7) . . ?
C5 C6 C11 119.2(5) . . ?
C8 C7 C6 121.9(6) . . ?
C7 C8 C9 120.7(6) . . ?
C10 C9 C8 118.6(6) . . ?
C9 C10 C11 122.0(5) . . ?
C10 C11 C2 124.6(4) . . ?
C10 C11 C6 118.5(5) . . ?
C2 C11 C6 116.9(5) . . ?
O4 C12 O3 124.4(3) . . ?
O4 C12 C13 118.2(3) . . ?
O3 C12 C13 117.4(3) . . ?
C14 C13 C22 119.0(3) . . ?
C14 C13 C12 117.0(3) . . ?
C22 C13 C12 123.9(3) . . ?
C13 C14 C15 121.9(4) . . ?
C16 C15 C14 120.1(4) . . ?
C15 C16 C17 120.8(4) . . ?
C16 C17 C22 120.1(3) . . ?
C16 C17 C18 121.5(4) . . ?
C22 C17 C18 118.4(4) . . ?
C19 C18 C17 122.5(4) . . ?
C18 C19 C20 120.0(4) . . ?
C21 C20 C19 120.9(5) . . ?
C20 C21 C22 121.0(4) . . ?
C21 C22 C17 117.3(3) . . ?
C21 C22 C13 124.8(3) . . ?
C17 C22 C13 117.9(3) . . ?
O5 C23 O6 125.0(4) . . ?
O5 C23 C24 116.8(3) . . ?
O6 C23 C24 118.2(4) . . ?
C25 C24 C33 120.3(4) . . ?
C25 C24 C23 117.0(4) . . ?
C33 C24 C23 122.6(3) . . ?
C24 C25 C26 121.5(5) . . ?
C27 C26 C25 119.3(5) . . ?
C26 C27 C28 120.8(5) . . ?
C27 C28 C33 120.5(5) . . ?
C27 C28 C29 121.5(5) . . ?
C33 C28 C29 117.9(5) . . ?
C30 C29 C28 122.4(5) . . ?
C29 C30 C31 118.6(6) . . ?
C30 C31 C32 123.1(6) . . ?
C31 C32 C33 120.3(5) . . ?
C32 C33 C24 125.1(4) . . ?
C32 C33 C28 117.4(4) . . ?
C24 C33 C28 117.5(4) . . ?
O8 C34 O7 125.2(3) . . ?
O8 C34 C35 116.8(3) . . ?
O7 C34 C35 118.0(3) . . ?
C36 C35 C44 120.3(4) . . ?
C36 C35 C34 120.6(4) . . ?
C44 C35 C34 119.1(4) . . ?
C35 C36 C37 119.4(5) . . ?
C38 C37 C36 119.1(5) . . ?
C37 C38 C39 123.6(5) . . ?
C38 C39 C44 118.1(6) . . ?
C38 C39 C40 122.2(5) . . ?
C44 C39 C40 119.7(6) . . ?
C41 C40 C39 119.5(6) . . ?
C40 C41 C42 121.7(7) . . ?
C43 C42 C41 121.0(7) . . ?
C42 C43 C44 120.4(5) . . ?
C43 C44 C39 117.5(5) . . ?
C43 C44 C35 123.0(4) . . ?
C39 C44 C35 119.4(5) . . ?
N1 C45 C46 121.7(3) . . ?
N2 C46 C45 122.0(3) . . ?
N2 C47 C48 121.6(3) . . ?
N1 C48 C47 122.4(3) . . ?
O3 Cu1 O1 89.79(11) . 2_565 ?
O3 Cu1 O2 89.19(10) . . ?
O1 Cu1 O2 169.74(10) 2_565 . ?
O3 Cu1 O4 169.61(9) . 2_565 ?
O1 Cu1 O4 89.70(12) 2_565 2_565 ?
O2 Cu1 O4 89.47(11) . 2_565 ?
O3 Cu1 N1 99.63(10) . . ?
O1 Cu1 N1 99.85(11) 2_565 . ?
O2 Cu1 N1 90.39(10) . . ?
O4 Cu1 N1 90.68(9) 2_565 . ?
O3 Cu1 Cu1 88.39(7) . 2_565 ?
O1 Cu1 Cu1 87.05(8) 2_565 2_565 ?
O2 Cu1 Cu1 82.71(7) . 2_565 ?
O4 Cu1 Cu1 81.22(7) 2_565 2_565 ?
N1 Cu1 Cu1 169.37(8) . 2_565 ?
O5 Cu2 O6 168.80(11) . 2_556 ?
O5 Cu2 O7 89.19(13) . 2_556 ?
O6 Cu2 O7 89.43(12) 2_556 2_556 ?
O5 Cu2 O8 90.53(13) . . ?
O6 Cu2 O8 88.72(12) 2_556 . ?
O7 Cu2 O8 169.02(10) 2_556 . ?
O5 Cu2 N2 92.19(12) . . ?
O6 Cu2 N2 98.99(11) 2_556 . ?
O7 Cu2 N2 93.70(10) 2_556 . ?
O8 Cu2 N2 97.28(10) . . ?
O5 Cu2 Cu2 84.40(8) . 2_556 ?
O6 Cu2 Cu2 84.41(8) 2_556 2_556 ?
O7 Cu2 Cu2 85.49(7) 2_556 2_556 ?
O8 Cu2 Cu2 83.56(7) . 2_556 ?
N2 Cu2 Cu2 176.51(9) . 2_556 ?
C48 N1 C45 115.9(3) . . ?
C48 N1 Cu1 125.9(2) . . ?
C45 N1 Cu1 118.1(2) . . ?
C46 N2 C47 116.3(3) . . ?
C46 N2 Cu2 120.2(2) . . ?
C47 N2 Cu2 122.8(2) . . ?
C1 O1 Cu1 120.8(2) . 2_565 ?
C1 O2 Cu1 125.3(2) . . ?
C12 O3 Cu1 119.1(2) . . ?
C12 O4 Cu1 126.9(2) . 2_565 ?
C23 O5 Cu2 123.5(2) . . ?
C23 O6 Cu2 122.6(3) . 2_556 ?
C34 O7 Cu2 121.9(2) . 2_556 ?
C34 O8 Cu2 123.8(2) . . ?

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 C1 C2 C3 17.4(5) . . . . ?
O2 C1 C2 C3 -161.8(4) . . . . ?
O1 C1 C2 C11 -163.9(3) . . . . ?
O2 C1 C2 C11 16.9(5) . . . . ?
C11 C2 C3 C4 -1.4(8) . . . . ?
C1 C2 C3 C4 177.4(5) . . . . ?
C2 C3 C4 C5 -0.1(11) . . . . ?
C3 C4 C5 C6 0.9(12) . . . . ?
C4 C5 C6 C7 177.4(7) . . . . ?
C4 C5 C6 C11 -0.2(10) . . . . ?
C5 C6 C7 C8 -178.5(7) . . . . ?
C11 C6 C7 C8 -0.9(10) . . . . ?
C6 C7 C8 C9 1.1(11) . . . . ?
C7 C8 C9 C10 0.2(10) . . . . ?
C8 C9 C10 C11 -1.8(7) . . . . ?
C9 C10 C11 C2 -179.8(4) . . . . ?
C9 C10 C11 C6 2.0(6) . . . . ?
C3 C2 C11 C10 -176.2(4) . . . . ?
C1 C2 C11 C10 5.1(6) . . . . ?
C3 C2 C11 C6 2.0(6) . . . . ?
C1 C2 C11 C6 -176.7(4) . . . . ?
C7 C6 C11 C10 -0.6(7) . . . . ?
C5 C6 C11 C10 177.0(5) . . . . ?
C7 C6 C11 C2 -178.9(5) . . . . ?
C5 C6 C11 C2 -1.3(7) . . . . ?
O4 C12 C13 C14 166.8(3) . . . . ?
O3 C12 C13 C14 -11.6(5) . . . . ?
O4 C12 C13 C22 -10.9(5) . . . . ?
O3 C12 C13 C22 170.7(3) . . . . ?
C22 C13 C14 C15 1.6(6) . . . . ?
C12 C13 C14 C15 -176.2(3) . . . . ?
C13 C14 C15 C16 0.8(7) . . . . ?
C14 C15 C16 C17 -1.3(7) . . . . ?
C15 C16 C17 C22 -0.8(6) . . . . ?
C15 C16 C17 C18 179.2(4) . . . . ?
C16 C17 C18 C19 -179.9(5) . . . . ?
C22 C17 C18 C19 0.1(7) . . . . ?
C17 C18 C19 C20 -2.0(8) . . . . ?
C18 C19 C20 C21 1.4(8) . . . . ?
C19 C20 C21 C22 1.1(7) . . . . ?
C20 C21 C22 C17 -2.9(6) . . . . ?
C20 C21 C22 C13 176.2(4) . . . . ?
C16 C17 C22 C21 -177.7(4) . . . . ?
C18 C17 C22 C21 2.3(5) . . . . ?
C16 C17 C22 C13 3.1(5) . . . . ?
C18 C17 C22 C13 -176.9(3) . . . . ?
C14 C13 C22 C21 177.4(4) . . . . ?
C12 C13 C22 C21 -5.0(5) . . . . ?
C14 C13 C22 C17 -3.5(5) . . . . ?
C12 C13 C22 C17 174.1(3) . . . . ?
O5 C23 C24 C25 26.2(5) . . . . ?
O6 C23 C24 C25 -152.6(4) . . . . ?
O5 C23 C24 C33 -155.6(4) . . . . ?
O6 C23 C24 C33 25.6(5) . . . . ?
C33 C24 C25 C26 -2.4(7) . . . . ?
C23 C24 C25 C26 175.8(5) . . . . ?
C24 C25 C26 C27 1.9(9) . . . . ?
C25 C26 C27 C28 -0.1(10) . . . . ?
C26 C27 C28 C33 -1.1(9) . . . . ?
C26 C27 C28 C29 -179.6(6) . . . . ?
C27 C28 C29 C30 177.7(6) . . . . ?
C33 C28 C29 C30 -0.9(8) . . . . ?
C28 C29 C30 C31 4.0(9) . . . . ?
C29 C30 C31 C32 -3.8(8) . . . . ?
C30 C31 C32 C33 0.4(7) . . . . ?
C31 C32 C33 C24 -179.0(4) . . . . ?
C31 C32 C33 C28 2.7(6) . . . . ?
C25 C24 C33 C32 -177.1(4) . . . . ?
C23 C24 C33 C32 4.8(6) . . . . ?
C25 C24 C33 C28 1.2(6) . . . . ?
C23 C24 C33 C28 -176.9(4) . . . . ?
C27 C28 C33 C32 179.0(5) . . . . ?
C29 C28 C33 C32 -2.4(6) . . . . ?
C27 C28 C33 C24 0.6(7) . . . . ?
C29 C28 C33 C24 179.2(4) . . . . ?
O8 C34 C35 C36 -96.1(5) . . . . ?
O7 C34 C35 C36 84.9(5) . . . . ?
O8 C34 C35 C44 82.0(5) . . . . ?
O7 C34 C35 C44 -97.0(4) . . . . ?
C44 C35 C36 C37 -2.1(6) . . . . ?
C34 C35 C36 C37 176.0(4) . . . . ?
C35 C36 C37 C38 0.1(8) . . . . ?
C36 C37 C38 C39 1.4(9) . . . . ?
C37 C38 C39 C44 -0.7(9) . . . . ?
C37 C38 C39 C40 -179.5(6) . . . . ?
C38 C39 C40 C41 -180.0(7) . . . . ?
C44 C39 C40 C41 1.2(10) . . . . ?
C39 C40 C41 C42 0.7(12) . . . . ?
C40 C41 C42 C43 -0.6(13) . . . . ?
C41 C42 C43 C44 -1.3(10) . . . . ?
C42 C43 C44 C39 3.1(8) . . . . ?
C42 C43 C44 C35 -177.5(5) . . . . ?
C38 C39 C44 C43 178.1(5) . . . . ?
C40 C39 C44 C43 -3.1(7) . . . . ?
C38 C39 C44 C35 -1.4(7) . . . . ?
C40 C39 C44 C35 177.5(5) . . . . ?
C36 C35 C44 C43 -176.7(4) . . . . ?
C34 C35 C44 C43 5.2(6) . . . . ?
C36 C35 C44 C39 2.8(6) . . . . ?
C34 C35 C44 C39 -175.4(4) . . . . ?
N1 C45 C46 N2 1.3(7) . . . . ?
N2 C47 C48 N1 0.0(7) . . . . ?
C47 C48 N1 C45 0.3(6) . . . . ?
C47 C48 N1 Cu1 -176.3(3) . . . . ?
C46 C45 N1 C48 -0.9(6) . . . . ?
C46 C45 N1 Cu1 175.9(3) . . . . ?
O3 Cu1 N1 C48 33.9(3) . . . . ?
O1 Cu1 N1 C48 -57.6(3) 2_565 . . . ?
O2 Cu1 N1 C48 123.1(3) . . . . ?
O4 Cu1 N1 C48 -147.4(3) 2_565 . . . ?
Cu1 Cu1 N1 C48 172.5(3) 2_565 . . . ?
O3 Cu1 N1 C45 -142.6(3) . . . . ?
O1 Cu1 N1 C45 125.9(3) 2_565 . . . ?
O2 Cu1 N1 C45 -53.4(3) . . . . ?
O4 Cu1 N1 C45 36.1(3) 2_565 . . . ?
Cu1 Cu1 N1 C45 -4.1(6) 2_565 . . . ?
C45 C46 N2 C47 -0.9(6) . . . . ?
C45 C46 N2 Cu2 -171.7(3) . . . . ?
C48 C47 N2 C46 0.3(6) . . . . ?
C48 C47 N2 Cu2 170.8(3) . . . . ?
O5 Cu2 N2 C46 64.6(3) . . . . ?
O6 Cu2 N2 C46 -114.7(3) 2_556 . . . ?
O7 Cu2 N2 C46 -24.7(3) 2_556 . . . ?
O8 Cu2 N2 C46 155.4(3) . . . . ?
Cu2 Cu2 N2 C46 51.8(14) 2_556 . . . ?
O5 Cu2 N2 C47 -105.5(3) . . . . ?
O6 Cu2 N2 C47 75.1(3) 2_556 . . . ?
O7 Cu2 N2 C47 165.1(3) 2_556 . . . ?
O8 Cu2 N2 C47 -14.7(3) . . . . ?
Cu2 Cu2 N2 C47 -118.4(12) 2_556 . . . ?
O2 C1 O1 Cu1 4.9(5) . . . 2_565 ?
C2 C1 O1 Cu1 -174.3(2) . . . 2_565 ?
O1 C1 O2 Cu1 -4.0(5) . . . . ?
C2 C1 O2 Cu1 175.1(2) . . . . ?
O3 Cu1 O2 C1 -87.2(3) . . . . ?
O1 Cu1 O2 C1 -2.9(7) 2_565 . . . ?
O4 Cu1 O2 C1 82.5(3) 2_565 . . . ?
N1 Cu1 O2 C1 173.1(3) . . . . ?
Cu1 Cu1 O2 C1 1.2(3) 2_565 . . . ?
O4 C12 O3 Cu1 1.8(5) . . . . ?
C13 C12 O3 Cu1 -179.9(2) . . . . ?
O1 Cu1 O3 C12 -87.9(3) 2_565 . . . ?
O2 Cu1 O3 C12 81.9(3) . . . . ?
O4 Cu1 O3 C12 -0.7(7) 2_565 . . . ?
N1 Cu1 O3 C12 172.2(2) . . . . ?
Cu1 Cu1 O3 C12 -0.8(2) 2_565 . . . ?
O3 C12 O4 Cu1 -2.0(5) . . . 2_565 ?
C13 C12 O4 Cu1 179.7(2) . . . 2_565 ?
O6 C23 O5 Cu2 -1.7(6) . . . . ?
C24 C23 O5 Cu2 179.6(2) . . . . ?
O6 Cu2 O5 C23 -2.3(8) 2_556 . . . ?
O7 Cu2 O5 C23 -85.2(3) 2_556 . . . ?
O8 Cu2 O5 C23 83.8(3) . . . . ?
N2 Cu2 O5 C23 -178.9(3) . . . . ?
Cu2 Cu2 O5 C23 0.3(3) 2_556 . . . ?
O5 C23 O6 Cu2 2.4(5) . . . 2_556 ?
C24 C23 O6 Cu2 -179.0(2) . . . 2_556 ?
O8 C34 O7 Cu2 -3.6(6) . . . 2_556 ?
C35 C34 O7 Cu2 175.4(3) . . . 2_556 ?
O7 C34 O8 Cu2 2.5(6) . . . . ?
C35 C34 O8 Cu2 -176.5(3) . . . . ?
O5 Cu2 O8 C34 -84.8(3) . . . . ?
O6 Cu2 O8 C34 84.1(3) 2_556 . . . ?
O7 Cu2 O8 C34 3.7(8) 2_556 . . . ?
N2 Cu2 O8 C34 -177.0(3) . . . . ?
Cu2 Cu2 O8 C34 -0.5(3) 2_556 . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.169




