# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_130728a-wx_sqd
_database_code_depnum_ccdc_archive 'CCDC 1056256'
_audit_update_record             
;
2015-03-26 deposited with the CCDC.
2015-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H18 Cu3 N9 O15'
_chemical_formula_weight         1007.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   I4/m

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

_cell_length_a                   31.4206(3)
_cell_length_b                   31.4206(3)
_cell_length_c                   44.8239(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     44252.7(8)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             8064
_exptl_absorpt_coefficient_mu    0.932
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.822
_exptl_absorpt_correction_T_max  0.853
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6613
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            72811
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0340
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         72.96
_reflns_number_total             22413
_reflns_number_gt                16849
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.1264P)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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21401
_refine_ls_number_parameters     578
_refine_ls_number_restraints     744
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1772
_refine_ls_wR_factor_gt          0.1696
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.183
_refine_ls_shift/su_max          0.005
_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
O5 O 0.90950(7) 0.79963(6) 0.10787(5) 0.0499(5) Uani 1 1 d U . .
O6 O 0.87708(7) 0.75838(6) 0.14185(5) 0.0495(5) Uani 1 1 d U . .
C5 C 0.89843(9) 0.76417(9) 0.11826(6) 0.0418(6) Uani 1 1 d U . .
C4 C 0.91244(10) 0.72530(9) 0.10152(6) 0.0451(6) Uani 1 1 d U . .
C6 C 0.89748(12) 0.68574(10) 0.10978(8) 0.0625(9) Uani 1 1 d U . .
H6 H 0.8786 0.6830 0.1256 0.075 Uiso 1 1 calc R . .
C7 C 0.91113(15) 0.64990(11) 0.09406(9) 0.0735(11) Uani 1 1 d U . .
N1 N 0.89503(16) 0.60887(9) 0.10116(10) 0.1057(14) Uani 1 1 d U . .
C9 C 0.86656(18) 0.59729(12) 0.12206(11) 0.0956(15) Uani 1 1 d U . .
H9 H 0.8531 0.6153 0.1355 0.115 Uiso 1 1 calc R . .
Cu3 Cu 0.640131(11) 0.694084(11) 0.332382(7) 0.03151(11) Uani 1 1 d . . .
Cu4 Cu 0.605061(11) 0.645912(11) 0.373916(7) 0.03207(11) Uani 1 1 d . . .
O10 O 0.65298(7) 0.63951(6) 0.31323(5) 0.0509(5) Uani 1 1 d U . .
O3 O 1.00593(7) 0.66400(6) 0.03034(4) 0.0492(5) Uani 1 1 d U . .
O9 O 0.62575(7) 0.59863(6) 0.34937(4) 0.0490(5) Uani 1 1 d U . .
O11 O 0.65032(7) 0.44537(6) 0.34883(5) 0.0487(5) Uani 1 1 d U . .
O12 O 0.69320(7) 0.41697(6) 0.31449(5) 0.0481(5) Uani 1 1 d U . .
O4 O 0.99666(7) 0.73474(6) 0.03076(5) 0.0495(5) Uani 1 1 d U . .
O8 O 0.57585(13) 0.60753(12) 0.40783(8) 0.1063(12) Uani 1 1 d U . .
H8 H 0.5533 0.6185 0.4130 0.159 Uiso 1 1 calc R . .
O7 O 0.66734(11) 0.73433(11) 0.29870(7) 0.0898(10) Uani 1 1 d U . .
H7 H 0.6907 0.7250 0.2938 0.135 Uiso 1 1 calc R . .
N7 N 0.81482(15) 0.34745(9) 0.12117(9) 0.0995(13) Uani 1 1 d U . .
C3 C 0.94140(9) 0.72935(9) 0.07833(6) 0.0434(6) Uani 1 1 d U . .
H3 H 0.9510 0.7561 0.0726 0.052 Uiso 1 1 calc R . .
C22 C 0.65756(9) 0.52554(9) 0.32353(6) 0.0431(6) Uani 1 1 d U . .
H22 H 0.6422 0.5230 0.3412 0.052 Uiso 1 1 calc R . .
C21 C 0.66232(10) 0.56506(9) 0.31040(6) 0.0456(6) Uani 1 1 d U . .
C23 C 0.67565(10) 0.48943(9) 0.31044(6) 0.0455(6) Uani 1 1 d U . .
C25 C 0.67285(9) 0.44732(8) 0.32564(6) 0.0409(5) Uani 1 1 d U . .
C2 C 0.95586(10) 0.69356(9) 0.06374(6) 0.0462(6) Uani 1 1 d U . .
N4 N 0.72621(16) 0.53874(10) 0.24402(9) 0.1005(13) Uani 1 1 d U . .
C8 C 0.94085(12) 0.65311(10) 0.07150(8) 0.0616(9) Uani 1 1 d U . .
H8A H 0.9507 0.6290 0.0617 0.074 Uiso 1 1 calc R . .
C30 C 0.85502(13) 0.31508(9) 0.08073(8) 0.0616(9) Uani 1 1 d U . .
H30 H 0.8600 0.3418 0.0725 0.074 Uiso 1 1 calc R . .
C20 C 0.68450(13) 0.56916(10) 0.28377(7) 0.0609(9) Uani 1 1 d U . .
H20 H 0.6872 0.5956 0.2747 0.073 Uiso 1 1 calc R . .
C26 C 0.64537(9) 0.60427(9) 0.32558(6) 0.0428(6) Uani 1 1 d U . .
C1 C 0.98888(9) 0.69761(9) 0.03975(6) 0.0426(6) Uani 1 1 d U . .
C29 C 0.83041(14) 0.31112(10) 0.10628(8) 0.0679(10) Uani 1 1 d U . .
C34 C 0.82320(13) 0.27146(10) 0.11875(7) 0.0600(9) Uani 1 1 d U . .
H34 H 0.8071 0.2690 0.1361 0.072 Uiso 1 1 calc R . .
C24 C 0.69799(12) 0.49338(9) 0.28375(8) 0.0598(9) Uani 1 1 d U . .
H24 H 0.7098 0.4695 0.2746 0.072 Uiso 1 1 calc R . .
C19 C 0.70246(14) 0.53343(10) 0.27092(8) 0.0697(10) Uani 1 1 d U . .
C17 C 0.7631(2) 0.53042(12) 0.20340(12) 0.1062(16) Uani 1 1 d U . .
C18 C 0.74267(18) 0.50985(12) 0.22557(10) 0.0917(14) Uani 1 1 d U . .
H18 H 0.7404 0.4805 0.2276 0.110 Uiso 1 1 calc R . .
C27 C 0.8039(2) 0.41112(12) 0.13887(12) 0.1105(17) Uani 1 1 d U . .
C14 C 0.78378(19) 0.47134(12) 0.17058(11) 0.1053(17) Uani 1 1 d U . .
H14 H 0.7666 0.4530 0.1815 0.126 Uiso 1 1 calc R . .
C12 C 0.8113(2) 0.54169(12) 0.16133(11) 0.1050(17) Uani 1 1 d U . .
H12 H 0.8116 0.5706 0.1658 0.126 Uiso 1 1 calc R . .
C28 C 0.82691(18) 0.38841(11) 0.11897(11) 0.0950(15) Uani 1 1 d U . .
H28 H 0.8474 0.3992 0.1061 0.114 Uiso 1 1 calc R . .
C15 C 0.8074(2) 0.45608(12) 0.14649(12) 0.1052(16) Uani 1 1 d U . .
C10 C 0.8611(2) 0.55432(13) 0.11990(13) 0.1130(17) Uani 1 1 d U . .
C13 C 0.7861(2) 0.51403(12) 0.17808(11) 0.1025(16) Uani 1 1 d U . .
C16 C 0.83314(19) 0.48392(12) 0.13000(11) 0.1032(17) Uani 1 1 d U . .
H16 H 0.8484 0.4738 0.1137 0.124 Uiso 1 1 calc R . .
C11 C 0.8359(2) 0.52629(12) 0.13796(12) 0.1038(16) Uani 1 1 d U . .
C36 C 0.90128(9) 0.28369(8) 0.04094(5) 0.0402(5) Uani 1 1 d U . .
C31 C 0.87219(10) 0.27922(9) 0.06748(6) 0.0457(6) Uani 1 1 d U . .
C32 C 0.86468(10) 0.23901(9) 0.07963(6) 0.0439(6) Uani 1 1 d U . .
H32 H 0.8760 0.2148 0.0706 0.053 Uiso 1 1 calc R . .
C33 C 0.84009(10) 0.23545(9) 0.10537(6) 0.0467(6) Uani 1 1 d U . .
O16 O 0.90739(7) 0.32087(6) 0.03130(4) 0.0482(5) Uani 1 1 d U . .
Cu1 Cu 1.038858(16) 0.748633(14) 0.0000 0.03147(12) Uani 1 2 d S . .
Cu2 Cu 1.051117(16) 0.665476(14) 0.0000 0.03065(12) Uani 1 2 d S . .
O15 O 0.91735(7) 0.25042(6) 0.03087(4) 0.0476(5) Uani 1 1 d U . .
C35 C 0.83413(9) 0.19276(8) 0.12005(6) 0.0421(6) Uani 1 1 d U . .
O14 O 0.85132(7) 0.16150(6) 0.10736(5) 0.0514(5) Uani 1 1 d U . .
O13 O 0.81312(7) 0.19171(6) 0.14343(4) 0.0500(5) Uani 1 1 d U . .
O2 O 1.06406(17) 0.59833(11) 0.0000 0.0839(12) Uani 1 2 d SU . .
H2 H 1.0812 0.5928 -0.0132 0.126 Uiso 0.50 1 calc PR . .
O1 O 1.0274(2) 0.81614(12) 0.0000 0.1074(17) Uani 1 2 d SU . .
H1 H 1.0235 0.8243 0.0172 0.161 Uiso 0.50 1 calc PR . .
N3 N 0.8856(3) 0.54149(19) 0.09817(17) 0.178(2) Uani 1 1 d U . .
N2 N 0.9029(3) 0.57604(19) 0.08436(17) 0.179(2) Uani 1 1 d U . .
N9 N 0.7810(2) 0.38374(17) 0.15360(16) 0.167(2) Uani 1 1 d U . .
N6 N 0.7604(3) 0.5703(2) 0.20979(16) 0.177(2) Uani 1 1 d U . .
N8 N 0.7883(2) 0.34446(17) 0.14337(15) 0.164(2) Uani 1 1 d U . .
N5 N 0.7368(3) 0.57617(18) 0.23467(15) 0.175(2) Uani 1 1 d U . .


_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
O5 C5 1.257(3) . ?
O5 Cu4 1.950(2) 13_665 ?
O6 C5 1.266(3) . ?
O6 Cu3 1.9641(19) 13_665 ?
C5 C4 1.499(4) . ?
C4 C6 1.380(4) . ?
C4 C3 1.387(4) . ?
C6 C7 1.396(4) . ?
C7 C8 1.380(4) . ?
C7 N1 1.421(4) . ?
N1 N2 1.301(6) . ?
N1 C9 1.346(5) . ?
C9 C10 1.364(5) . ?
Cu3 O10 1.9595(19) . ?
Cu3 O13 1.963(2) 14_565 ?
Cu3 O6 1.9641(19) 13_665 ?
Cu3 O12 1.9652(19) 2_655 ?
Cu3 O7 2.147(2) . ?
Cu3 Cu4 2.6403(5) . ?
Cu4 O11 1.948(2) 2_655 ?
Cu4 O5 1.950(2) 13_665 ?
Cu4 O9 1.9598(19) . ?
Cu4 O14 1.964(2) 14_565 ?
Cu4 O8 2.147(2) . ?
O10 C26 1.261(3) . ?
O3 C1 1.257(3) . ?
O3 Cu2 1.9666(19) . ?
O9 C26 1.244(3) . ?
O11 C25 1.259(3) . ?
O11 Cu4 1.948(2) 4_565 ?
O12 C25 1.252(3) . ?
O12 Cu3 1.9652(19) 4_565 ?
O4 C1 1.258(3) . ?
O4 Cu1 1.9619(19) . ?
N7 N8 1.301(6) . ?
N7 C28 1.346(5) . ?
N7 C29 1.410(4) . ?
C3 C2 1.378(4) . ?
C22 C21 1.382(4) . ?
C22 C23 1.398(4) . ?
C21 C20 1.388(4) . ?
C21 C26 1.505(4) . ?
C23 C24 1.393(4) . ?
C23 C25 1.491(4) . ?
C2 C8 1.400(4) . ?
C2 C1 1.500(4) . ?
N4 N5 1.292(6) . ?
N4 C18 1.333(5) . ?
N4 C19 1.428(4) . ?
C30 C31 1.383(4) . ?
C30 C29 1.387(4) . ?
C20 C19 1.382(4) . ?
C29 C34 1.385(4) . ?
C34 C33 1.386(4) . ?
C24 C19 1.391(4) . ?
C17 N6 1.288(7) . ?
C17 C18 1.349(5) . ?
C17 C13 1.439(5) . ?
C27 N9 1.300(7) . ?
C27 C28 1.353(5) . ?
C27 C15 1.458(5) . ?
C14 C13 1.385(5) . ?
C14 C15 1.395(5) . ?
C12 C11 1.390(5) . ?
C12 C13 1.395(5) . ?
C15 C16 1.402(5) . ?
C10 N3 1.304(7) . ?
C10 C11 1.435(5) . ?
C16 C11 1.381(5) . ?
C36 O15 1.246(3) . ?
C36 O16 1.260(3) . ?
C36 C31 1.507(4) . ?
C31 C32 1.396(4) . ?
C32 C33 1.393(4) . ?
C33 C35 1.506(4) . ?
O16 Cu2 1.9628(19) 9_765 ?
Cu1 O15 1.9517(19) 3_765 ?
Cu1 O15 1.9517(19) 9_765 ?
Cu1 O4 1.9619(19) 11 ?
Cu1 O1 2.151(4) . ?
Cu1 Cu2 2.6411(6) . ?
Cu2 O16 1.9628(19) 3_765 ?
Cu2 O16 1.9628(19) 9_765 ?
Cu2 O3 1.9666(19) 11 ?
Cu2 O2 2.149(3) . ?
O15 Cu1 1.9517(19) 9_765 ?
C35 O13 1.239(3) . ?
C35 O14 1.257(3) . ?
O14 Cu4 1.964(2) 16_645 ?
O13 Cu3 1.963(2) 16_645 ?
N3 N2 1.364(7) . ?
N9 N8 1.337(7) . ?
N6 N5 1.353(7) . ?

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
C5 O5 Cu4 123.91(17) . 13_665 ?
C5 O6 Cu3 121.86(18) . 13_665 ?
O5 C5 O6 125.7(3) . . ?
O5 C5 C4 117.1(2) . . ?
O6 C5 C4 117.2(2) . . ?
C6 C4 C3 120.5(3) . . ?
C6 C4 C5 120.0(2) . . ?
C3 C4 C5 119.5(2) . . ?
C4 C6 C7 119.1(3) . . ?
C8 C7 C6 121.3(3) . . ?
C8 C7 N1 118.1(3) . . ?
C6 C7 N1 120.6(3) . . ?
N2 N1 C9 108.4(4) . . ?
N2 N1 C7 121.4(4) . . ?
C9 N1 C7 129.6(3) . . ?
N1 C9 C10 107.5(3) . . ?
O10 Cu3 O13 88.33(10) . 14_565 ?
O10 Cu3 O6 168.46(8) . 13_665 ?
O13 Cu3 O6 89.44(10) 14_565 13_665 ?
O10 Cu3 O12 89.83(10) . 2_655 ?
O13 Cu3 O12 167.79(8) 14_565 2_655 ?
O6 Cu3 O12 89.96(10) 13_665 2_655 ?
O10 Cu3 O7 97.20(12) . . ?
O13 Cu3 O7 97.33(12) 14_565 . ?
O6 Cu3 O7 94.32(12) 13_665 . ?
O12 Cu3 O7 94.87(11) 2_655 . ?
O10 Cu3 Cu4 83.87(6) . . ?
O13 Cu3 Cu4 83.63(6) 14_565 . ?
O6 Cu3 Cu4 84.63(6) 13_665 . ?
O12 Cu3 Cu4 84.18(6) 2_655 . ?
O7 Cu3 Cu4 178.58(10) . . ?
O11 Cu4 O5 89.34(10) 2_655 13_665 ?
O11 Cu4 O9 89.98(10) 2_655 . ?
O5 Cu4 O9 167.95(8) 13_665 . ?
O11 Cu4 O14 167.99(8) 2_655 14_565 ?
O5 Cu4 O14 89.65(10) 13_665 14_565 ?
O9 Cu4 O14 88.51(10) . 14_565 ?
O11 Cu4 O8 95.78(13) 2_655 . ?
O5 Cu4 O8 95.52(13) 13_665 . ?
O9 Cu4 O8 96.52(13) . . ?
O14 Cu4 O8 96.22(13) 14_565 . ?
O11 Cu4 Cu3 83.79(6) 2_655 . ?
O5 Cu4 Cu3 83.69(6) 13_665 . ?
O9 Cu4 Cu3 84.28(6) . . ?
O14 Cu4 Cu3 84.21(6) 14_565 . ?
O8 Cu4 Cu3 179.10(12) . . ?
C26 O10 Cu3 122.49(18) . . ?
C1 O3 Cu2 121.32(17) . . ?
C26 O9 Cu4 122.51(18) . . ?
C25 O11 Cu4 123.78(18) . 4_565 ?
C25 O12 Cu3 122.67(18) . 4_565 ?
C1 O4 Cu1 124.24(18) . . ?
N8 N7 C28 107.8(4) . . ?
N8 N7 C29 121.7(3) . . ?
C28 N7 C29 129.9(3) . . ?
C2 C3 C4 119.8(3) . . ?
C21 C22 C23 120.4(2) . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 C26 120.3(2) . . ?
C20 C21 C26 119.4(3) . . ?
C24 C23 C22 119.5(3) . . ?
C24 C23 C25 120.1(3) . . ?
C22 C23 C25 120.3(2) . . ?
O12 C25 O11 125.4(3) . . ?
O12 C25 C23 117.6(2) . . ?
O11 C25 C23 117.0(2) . . ?
C3 C2 C8 120.8(3) . . ?
C3 C2 C1 120.0(3) . . ?
C8 C2 C1 119.2(3) . . ?
N5 N4 C18 108.6(3) . . ?
N5 N4 C19 121.0(4) . . ?
C18 N4 C19 130.3(3) . . ?
C7 C8 C2 118.5(3) . . ?
C31 C30 C29 119.9(3) . . ?
C19 C20 C21 119.2(3) . . ?
O9 C26 O10 126.5(3) . . ?
O9 C26 C21 116.5(2) . . ?
O10 C26 C21 117.0(2) . . ?
O3 C1 O4 126.1(2) . . ?
O3 C1 C2 117.7(2) . . ?
O4 C1 C2 116.3(2) . . ?
C34 C29 C30 120.3(3) . . ?
C34 C29 N7 118.7(3) . . ?
C30 C29 N7 120.8(3) . . ?
C29 C34 C33 119.8(3) . . ?
C19 C24 C23 119.1(3) . . ?
C20 C19 C24 121.4(3) . . ?
C20 C19 N4 118.1(3) . . ?
C24 C19 N4 120.5(3) . . ?
N6 C17 C18 105.7(4) . . ?
N6 C17 C13 123.8(4) . . ?
C18 C17 C13 130.4(4) . . ?
N4 C18 C17 108.4(3) . . ?
N9 C27 C28 106.3(4) . . ?
N9 C27 C15 124.3(4) . . ?
C28 C27 C15 128.7(4) . . ?
C13 C14 C15 119.6(3) . . ?
C11 C12 C13 120.3(4) . . ?
N7 C28 C27 107.8(3) . . ?
C14 C15 C16 120.0(4) . . ?
C14 C15 C27 118.3(3) . . ?
C16 C15 C27 121.7(3) . . ?
N3 C10 C9 106.6(4) . . ?
N3 C10 C11 123.8(4) . . ?
C9 C10 C11 129.5(4) . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 C17 120.8(3) . . ?
C12 C13 C17 119.0(3) . . ?
C11 C16 C15 120.1(3) . . ?
C16 C11 C12 119.7(4) . . ?
C16 C11 C10 118.7(4) . . ?
C12 C11 C10 121.3(4) . . ?
O15 C36 O16 126.3(2) . . ?
O15 C36 C31 117.0(2) . . ?
O16 C36 C31 116.7(2) . . ?
C30 C31 C32 120.3(3) . . ?
C30 C31 C36 120.0(2) . . ?
C32 C31 C36 119.7(2) . . ?
C33 C32 C31 119.3(3) . . ?
C34 C33 C32 120.3(3) . . ?
C34 C33 C35 119.4(2) . . ?
C32 C33 C35 120.2(3) . . ?
C36 O16 Cu2 123.30(18) . 9_765 ?
O15 Cu1 O15 90.32(13) 3_765 9_765 ?
O15 Cu1 O4 167.98(9) 3_765 11 ?
O15 Cu1 O4 88.94(10) 9_765 11 ?
O15 Cu1 O4 88.94(10) 3_765 . ?
O15 Cu1 O4 167.98(9) 9_765 . ?
O4 Cu1 O4 89.29(14) 11 . ?
O15 Cu1 O1 95.89(14) 3_765 . ?
O15 Cu1 O1 95.89(14) 9_765 . ?
O4 Cu1 O1 96.12(14) 11 . ?
O4 Cu1 O1 96.12(14) . . ?
O15 Cu1 Cu2 84.97(6) 3_765 . ?
O15 Cu1 Cu2 84.97(6) 9_765 . ?
O4 Cu1 Cu2 83.02(6) 11 . ?
O4 Cu1 Cu2 83.02(6) . . ?
O1 Cu1 Cu2 178.78(19) . . ?
O16 Cu2 O16 91.27(13) 3_765 9_765 ?
O16 Cu2 O3 168.25(9) 3_765 11 ?
O16 Cu2 O3 89.45(9) 9_765 11 ?
O16 Cu2 O3 89.45(9) 3_765 . ?
O16 Cu2 O3 168.25(9) 9_765 . ?
O3 Cu2 O3 87.49(14) 11 . ?
O16 Cu2 O2 95.10(11) 3_765 . ?
O16 Cu2 O2 95.10(11) 9_765 . ?
O3 Cu2 O2 96.52(12) 11 . ?
O3 Cu2 O2 96.52(12) . . ?
O16 Cu2 Cu1 83.14(6) 3_765 . ?
O16 Cu2 Cu1 83.14(6) 9_765 . ?
O3 Cu2 Cu1 85.30(6) 11 . ?
O3 Cu2 Cu1 85.30(6) . . ?
O2 Cu2 Cu1 177.47(14) . . ?
C36 O15 Cu1 122.00(17) . 9_765 ?
O13 C35 O14 126.2(3) . . ?
O13 C35 C33 117.4(2) . . ?
O14 C35 C33 116.4(2) . . ?
C35 O14 Cu4 122.09(18) . 16_645 ?
C35 O13 Cu3 123.42(19) . 16_645 ?
C10 N3 N2 109.2(5) . . ?
N1 N2 N3 107.0(5) . . ?
C27 N9 N8 110.0(5) . . ?
C17 N6 N5 110.7(5) . . ?
N7 N8 N9 107.8(5) . . ?
N4 N5 N6 106.5(5) . . ?

_diffrn_measured_fraction_theta_max 0.955
_diffrn_reflns_theta_full        72.96
_diffrn_measured_fraction_theta_full 0.955
_refine_diff_density_max         1.523
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.065
