# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_JLU-Liu21
_database_code_depnum_ccdc_archive 'CCDC 1435683'
_audit_update_record             
;
2015-11-12 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C78 H121 Cu6 N17 O54'
_chemical_formula_sum            'C78 H121 Cu6 N17 O54'
_chemical_formula_weight         2542.16

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           Tetragonal
_symmetry_space_group_name_H-M   P4/mnc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, 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'
'x, y, -z'
'y, -x, -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                   26.956(4)
_cell_length_b                   26.956(4)
_cell_length_c                   39.145(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     28443(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10512
_exptl_absorpt_coefficient_mu    0.960
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      253(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            26837
_diffrn_reflns_av_R_equivalents  0.0917
_diffrn_reflns_av_sigmaI/netI    0.0760
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         0.92
_diffrn_reflns_theta_max         20.81
_reflns_number_total             7460
_reflns_number_gt                3908
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1614P)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         7460
_refine_ls_number_parameters     453
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1246
_refine_ls_R_factor_gt           0.0856
_refine_ls_wR_factor_ref         0.2587
_refine_ls_wR_factor_gt          0.2344
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_restrained_S_all      0.935
_refine_ls_shift/su_max          0.000
_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 -0.12396(8) 0.36836(6) 0.0000 0.1118(7) Uani 1 2 d S . .
Cu2 Cu -0.09331(8) 0.27444(6) 0.0000 0.1094(7) Uani 1 2 d S . .
Cu3 Cu -0.24823(5) 0.12243(4) 0.19589(3) 0.0969(5) Uani 1 1 d . . .
Cu4 Cu -0.18512(4) 0.09169(4) 0.14767(3) 0.0914(5) Uani 1 1 d . . .
O1 O -0.1683(2) 0.3464(2) 0.03565(14) 0.0926(19) Uani 1 1 d . . .
O2 O -0.1420(2) 0.2671(2) 0.03554(14) 0.0862(19) Uani 1 1 d . . .
O3 O -0.2489(2) 0.18248(18) 0.16689(17) 0.0824(17) Uani 1 1 d . . .
O4 O -0.1997(2) 0.1543(2) 0.12483(15) 0.0800(18) Uani 1 1 d . . .
O5 O -0.2638(2) 0.5608(2) 0.28135(15) 0.0804(18) Uani 1 1 d . . .
O6 O -0.3197(2) 0.5356(2) 0.32146(15) 0.0846(19) Uani 1 1 d . . .
O7 O -0.3541(2) 0.3129(2) 0.28407(15) 0.0777(17) Uani 1 1 d . . .
O8 O -0.3754(2) 0.36480(19) 0.32577(15) 0.0773(17) Uani 1 1 d . . .
O9 O -0.0739(3) 0.3768(2) 0.03561(15) 0.097(2) Uani 1 1 d . . .
O10 O -0.0481(2) 0.2954(2) 0.03617(15) 0.094(2) Uani 1 1 d . . .
O11 O 0.0903(2) 0.2972(2) 0.16668(17) 0.0804(17) Uani 1 1 d . . .
O12 O 0.0624(2) 0.2422(2) 0.12828(15) 0.0848(18) Uani 1 1 d . . .
O13 O -0.1494(5) 0.4457(3) 0.0000 0.164(5) Uani 1 2 d S . .
O14 O -0.0685(4) 0.1984(3) 0.0000 0.152(5) Uani 1 2 d S . .
O15 O -0.2974(4) 0.1490(4) 0.2326(3) 0.235(6) Uani 1 1 d . . .
O16 O -0.1385(3) 0.0576(3) 0.1106(2) 0.135(3) Uani 1 1 d U . .
N1 N -0.2399(4) 0.4162(4) 0.1434(3) 0.144(3) Uani 1 1 d U . .
N2 N -0.2572(4) 0.4429(4) 0.1725(3) 0.148(3) Uani 1 1 d U . .
H2 H -0.2578 0.4745 0.1753 0.178 Uiso 1 1 calc R . .
N3 N -0.2654(3) 0.3649(3) 0.1831(2) 0.087(2) Uani 1 1 d . . .
N4 N 0.0030(4) 0.4752(2) 0.1645(2) 0.123(3) Uani 1 1 d . . .
H4A H 0.0056 0.4564 0.1821 0.147 Uiso 0.50 1 calc PR . .
N5 N 0.0000 0.5000 0.1117(3) 0.090(3) Uani 1 2 d S . .
C1 C -0.2490(4) 0.3689(3) 0.1534(3) 0.104(3) Uani 1 1 d . . .
C2 C -0.2724(4) 0.4082(5) 0.1946(3) 0.116(4) Uani 1 1 d . . .
C3 C -0.2358(4) 0.3284(4) 0.1322(3) 0.099(3) Uani 1 1 d . . .
C4 C -0.2145(4) 0.3340(4) 0.0985(3) 0.122(4) Uani 1 1 d . . .
H4 H -0.2137 0.3653 0.0884 0.146 Uiso 1 1 calc R . .
C5 C -0.1945(4) 0.2918(4) 0.0803(3) 0.112(4) Uani 1 1 d . . .
C6 C -0.2003(4) 0.2454(4) 0.0942(2) 0.096(3) Uani 1 1 d . . .
H6 H -0.1888 0.2183 0.0819 0.115 Uiso 1 1 calc R . .
C7 C -0.2218(4) 0.2370(4) 0.1246(3) 0.094(3) Uani 1 1 d . . .
C8 C -0.2407(4) 0.2799(4) 0.1439(3) 0.121(4) Uani 1 1 d . . .
H8 H -0.2566 0.2744 0.1646 0.145 Uiso 1 1 calc R . .
C9 C -0.1642(4) 0.3020(5) 0.0469(2) 0.092(3) Uani 1 1 d . . .
C10 C -0.2228(5) 0.1855(4) 0.1394(3) 0.095(3) Uani 1 1 d . . .
C11 C -0.2892(4) 0.4249(4) 0.2281(3) 0.091(3) Uani 1 1 d . . .
C12 C -0.2823(3) 0.4719(4) 0.2440(2) 0.094(3) Uani 1 1 d . . .
H12 H -0.2646 0.4969 0.2331 0.112 Uiso 1 1 calc R . .
C13 C -0.3017(4) 0.4796(4) 0.2753(2) 0.093(3) Uani 1 1 d . . .
C14 C -0.3274(3) 0.4405(4) 0.2928(3) 0.093(3) Uani 1 1 d . . .
H14 H -0.3408 0.4460 0.3144 0.111 Uiso 1 1 calc R . .
C15 C -0.3322(3) 0.3949(4) 0.2775(3) 0.091(3) Uani 1 1 d . . .
C16 C -0.3120(4) 0.3891(4) 0.2456(3) 0.092(3) Uani 1 1 d . . .
H16 H -0.3143 0.3580 0.2354 0.111 Uiso 1 1 calc R . .
C17 C -0.2935(5) 0.5311(3) 0.2949(3) 0.095(3) Uani 1 1 d . . .
C18 C -0.3568(3) 0.3540(4) 0.2987(3) 0.086(3) Uani 1 1 d . . .
C19 C 0.0038(4) 0.4610(5) 0.1324(3) 0.112(4) Uani 1 1 d . . .
C20 C 0.0064(4) 0.4116(4) 0.1200(3) 0.096(3) Uani 1 1 d . . .
C21 C -0.0157(4) 0.4007(4) 0.0915(3) 0.097(3) Uani 1 1 d . . .
H21 H -0.0317 0.4261 0.0797 0.116 Uiso 1 1 calc R . .
C22 C -0.0170(4) 0.3528(4) 0.0772(3) 0.101(3) Uani 1 1 d . . .
C23 C 0.0114(4) 0.3166(4) 0.0928(3) 0.094(3) Uani 1 1 d . . .
H23 H 0.0131 0.2854 0.0828 0.113 Uiso 1 1 calc R . .
C24 C 0.0381(4) 0.3251(4) 0.1237(3) 0.105(3) Uani 1 1 d . . .
C25 C 0.0343(4) 0.3763(4) 0.1368(3) 0.102(3) Uani 1 1 d . . .
H25 H 0.0510 0.3849 0.1567 0.122 Uiso 1 1 calc R . .
C26 C -0.0488(4) 0.3391(5) 0.0467(2) 0.099(3) Uani 1 1 d . . .
C27 C 0.0661(4) 0.2832(4) 0.1406(3) 0.089(3) 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
Cu1 O1 1.931(6) . ?
Cu1 O1 1.931(6) 10 ?
Cu1 O9 1.953(6) . ?
Cu1 O9 1.953(6) 10 ?
Cu1 O13 2.194(8) . ?
Cu1 Cu2 2.663(2) . ?
Cu2 O2 1.923(6) . ?
Cu2 O2 1.923(6) 10 ?
Cu2 O10 1.952(6) 10 ?
Cu2 O10 1.952(6) . ?
Cu2 O14 2.158(8) . ?
Cu3 O5 1.912(6) 5_445 ?
Cu3 O7 1.933(6) 7_455 ?
Cu3 O11 1.948(6) 3 ?
Cu3 O3 1.977(6) . ?
Cu3 O15 2.082(7) . ?
Cu3 Cu4 2.6726(16) . ?
Cu4 O12 1.887(6) 3 ?
Cu4 O8 1.918(6) 7_455 ?
Cu4 O6 1.939(6) 5_445 ?
Cu4 O4 1.949(6) . ?
Cu4 O16 2.129(8) . ?
O1 C9 1.278(11) . ?
O2 C9 1.202(11) . ?
O3 C10 1.289(12) . ?
O4 C10 1.192(12) . ?
O5 C17 1.252(13) . ?
O5 Cu3 1.912(6) 5_455 ?
O6 C17 1.262(13) . ?
O6 Cu4 1.939(6) 5_455 ?
O7 C18 1.247(11) . ?
O7 Cu3 1.933(6) 7_455 ?
O8 C18 1.208(11) . ?
O8 Cu4 1.918(6) 7_455 ?
O9 C26 1.296(12) . ?
O10 C26 1.247(12) . ?
O11 C27 1.270(11) . ?
O11 Cu3 1.948(6) 4 ?
O12 C27 1.210(12) . ?
O12 Cu4 1.887(6) 4 ?
N1 C1 1.356(12) . ?
N1 N2 1.425(13) . ?
N2 C2 1.336(12) . ?
N2 H2 0.8600 . ?
N3 C1 1.247(11) . ?
N3 C2 1.265(13) . ?
N4 C19 1.313(11) . ?
N4 N4 1.348(13) 2_565 ?
N4 H4A 0.8600 . ?
N5 C19 1.331(12) 2_565 ?
N5 C19 1.331(12) . ?
C1 C3 1.416(13) . ?
C1 C2 2.029(15) . ?
C2 C11 1.461(15) . ?
C3 C8 1.390(13) . ?
C3 C4 1.446(14) . ?
C4 C5 1.450(13) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(13) . ?
C5 C9 1.565(14) . ?
C6 C7 1.341(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.473(13) . ?
C7 C10 1.504(13) . ?
C8 H8 0.9300 . ?
C11 C16 1.333(12) . ?
C11 C12 1.423(12) . ?
C12 C13 1.347(11) . ?
C12 H12 0.9300 . ?
C13 C14 1.435(12) . ?
C13 C17 1.602(12) . ?
C14 C15 1.375(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.370(13) . ?
C15 C18 1.532(13) . ?
C16 H16 0.9300 . ?
C19 C20 1.416(14) . ?
C20 C21 1.301(13) . ?
C20 C25 1.379(13) . ?
C21 C22 1.408(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.382(12) . ?
C22 C26 1.516(13) . ?
C23 C24 1.425(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.474(12) . ?
C24 C27 1.512(13) . ?
C25 H25 0.9300 . ?

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 O1 92.5(4) . 10 ?
O1 Cu1 O9 87.0(3) . . ?
O1 Cu1 O9 168.3(3) 10 . ?
O1 Cu1 O9 168.3(3) . 10 ?
O1 Cu1 O9 87.0(3) 10 10 ?
O9 Cu1 O9 91.1(4) . 10 ?
O1 Cu1 O13 95.7(3) . . ?
O1 Cu1 O13 95.7(3) 10 . ?
O9 Cu1 O13 96.0(3) . . ?
O9 Cu1 O13 96.0(3) 10 . ?
O1 Cu1 Cu2 84.27(18) . . ?
O1 Cu1 Cu2 84.27(18) 10 . ?
O9 Cu1 Cu2 84.07(18) . . ?
O9 Cu1 Cu2 84.07(18) 10 . ?
O13 Cu1 Cu2 179.9(4) . . ?
O2 Cu2 O2 92.7(4) . 10 ?
O2 Cu2 O10 168.8(3) . 10 ?
O2 Cu2 O10 86.1(3) 10 10 ?
O2 Cu2 O10 86.1(3) . . ?
O2 Cu2 O10 168.8(3) 10 . ?
O10 Cu2 O10 93.0(4) 10 . ?
O2 Cu2 O14 96.5(3) . . ?
O2 Cu2 O14 96.5(3) 10 . ?
O10 Cu2 O14 94.7(3) 10 . ?
O10 Cu2 O14 94.7(3) . . ?
O2 Cu2 Cu1 83.49(17) . . ?
O2 Cu2 Cu1 83.49(17) 10 . ?
O10 Cu2 Cu1 85.33(18) 10 . ?
O10 Cu2 Cu1 85.33(18) . . ?
O14 Cu2 Cu1 180.0(3) . . ?
O5 Cu3 O7 87.2(3) 5_445 7_455 ?
O5 Cu3 O11 90.1(2) 5_445 3 ?
O7 Cu3 O11 164.0(3) 7_455 3 ?
O5 Cu3 O3 168.5(3) 5_445 . ?
O7 Cu3 O3 88.4(2) 7_455 . ?
O11 Cu3 O3 91.2(2) 3 . ?
O5 Cu3 O15 94.9(4) 5_445 . ?
O7 Cu3 O15 98.7(4) 7_455 . ?
O11 Cu3 O15 97.3(4) 3 . ?
O3 Cu3 O15 96.3(4) . . ?
O5 Cu3 Cu4 87.25(18) 5_445 . ?
O7 Cu3 Cu4 81.09(19) 7_455 . ?
O11 Cu3 Cu4 83.03(19) 3 . ?
O3 Cu3 Cu4 81.61(19) . . ?
O15 Cu3 Cu4 177.8(3) . . ?
O12 Cu4 O8 169.4(3) 3 7_455 ?
O12 Cu4 O6 88.8(3) 3 5_445 ?
O8 Cu4 O6 88.6(3) 7_455 5_445 ?
O12 Cu4 O4 90.7(3) 3 . ?
O8 Cu4 O4 89.4(2) 7_455 . ?
O6 Cu4 O4 166.8(3) 5_445 . ?
O12 Cu4 O16 91.5(3) 3 . ?
O8 Cu4 O16 98.9(3) 7_455 . ?
O6 Cu4 O16 92.8(3) 5_445 . ?
O4 Cu4 O16 100.4(3) . . ?
O12 Cu4 Cu3 83.98(19) 3 . ?
O8 Cu4 Cu3 85.43(17) 7_455 . ?
O6 Cu4 Cu3 81.02(18) 5_445 . ?
O4 Cu4 Cu3 85.81(18) . . ?
O16 Cu4 Cu3 172.4(2) . . ?
C9 O1 Cu1 118.8(6) . . ?
C9 O2 Cu2 121.8(6) . . ?
C10 O3 Cu3 121.8(6) . . ?
C10 O4 Cu4 119.9(6) . . ?
C17 O5 Cu3 117.8(6) . 5_455 ?
C17 O6 Cu4 123.5(6) . 5_455 ?
C18 O7 Cu3 123.4(6) . 7_455 ?
C18 O8 Cu4 119.8(6) . 7_455 ?
C26 O9 Cu1 120.5(6) . . ?
C26 O10 Cu2 120.1(6) . . ?
C27 O11 Cu3 120.0(6) . 4 ?
C27 O12 Cu4 123.4(6) . 4 ?
C1 N1 N2 100.7(9) . . ?
C2 N2 N1 105.3(10) . . ?
C2 N2 H2 127.4 . . ?
N1 N2 H2 127.4 . . ?
C1 N3 C2 107.8(8) . . ?
C19 N4 N4 107.0(7) . 2_565 ?
C19 N4 H4A 126.5 . . ?
N4 N4 H4A 126.5 2_565 . ?
C19 N5 C19 105.2(13) 2_565 . ?
N3 C1 N1 114.4(9) . . ?
N3 C1 C3 124.6(10) . . ?
N1 C1 C3 120.7(11) . . ?
N3 C1 C2 36.4(5) . . ?
N1 C1 C2 78.1(7) . . ?
C3 C1 C2 161.0(9) . . ?
N3 C2 N2 111.7(10) . . ?
N3 C2 C11 130.7(10) . . ?
N2 C2 C11 117.3(12) . . ?
N3 C2 C1 35.8(6) . . ?
N2 C2 C1 76.0(7) . . ?
C11 C2 C1 166.4(9) . . ?
C8 C3 C1 120.6(10) . . ?
C8 C3 C4 115.9(10) . . ?
C1 C3 C4 123.5(10) . . ?
C3 C4 C5 121.0(10) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C6 C5 C4 118.4(10) . . ?
C6 C5 C9 123.6(9) . . ?
C4 C5 C9 117.9(11) . . ?
C7 C6 C5 123.9(9) . . ?
C7 C6 H6 118.1 . . ?
C5 C6 H6 118.1 . . ?
C6 C7 C8 118.0(10) . . ?
C6 C7 C10 120.4(10) . . ?
C8 C7 C10 121.4(10) . . ?
C3 C8 C7 122.5(10) . . ?
C3 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
O2 C9 O1 130.5(9) . . ?
O2 C9 C5 115.4(9) . . ?
O1 C9 C5 114.0(10) . . ?
O4 C10 O3 129.7(9) . . ?
O4 C10 C7 117.3(10) . . ?
O3 C10 C7 113.0(11) . . ?
C16 C11 C12 118.7(9) . . ?
C16 C11 C2 112.3(10) . . ?
C12 C11 C2 128.9(10) . . ?
C13 C12 C11 118.9(9) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 120.6(10) . . ?
C12 C13 C17 121.0(10) . . ?
C14 C13 C17 118.3(10) . . ?
C15 C14 C13 119.5(9) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C16 C15 C14 117.5(10) . . ?
C16 C15 C18 125.8(10) . . ?
C14 C15 C18 116.6(10) . . ?
C11 C16 C15 124.7(10) . . ?
C11 C16 H16 117.7 . . ?
C15 C16 H16 117.7 . . ?
O5 C17 O6 130.2(8) . . ?
O5 C17 C13 116.1(10) . . ?
O6 C17 C13 113.7(10) . . ?
O8 C18 O7 129.9(9) . . ?
O8 C18 C15 118.8(10) . . ?
O7 C18 C15 111.3(10) . . ?
N4 C19 N5 110.4(11) . . ?
N4 C19 C20 127.0(11) . . ?
N5 C19 C20 122.6(9) . . ?
C21 C20 C25 120.1(11) . . ?
C21 C20 C19 118.9(10) . . ?
C25 C20 C19 120.9(11) . . ?
C20 C21 C22 124.0(10) . . ?
C20 C21 H21 118.0 . . ?
C22 C21 H21 118.0 . . ?
C23 C22 C21 117.3(10) . . ?
C23 C22 C26 119.4(11) . . ?
C21 C22 C26 123.3(11) . . ?
C22 C23 C24 122.8(10) . . ?
C22 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C23 C24 C25 114.2(10) . . ?
C23 C24 C27 120.2(10) . . ?
C25 C24 C27 125.7(11) . . ?
C20 C25 C24 121.3(11) . . ?
C20 C25 H25 119.3 . . ?
C24 C25 H25 119.3 . . ?
O10 C26 O9 129.7(9) . . ?
O10 C26 C22 118.7(10) . . ?
O9 C26 C22 111.6(10) . . ?
O12 C27 O11 129.3(9) . . ?
O12 C27 C24 118.0(11) . . ?
O11 C27 C24 112.7(11) . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        20.81
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.807
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.083

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.003 -0.009 -0.004 19707.0 3164.9
####################################################################### 
# 
# 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_JLU-Liu20
_database_code_depnum_ccdc_archive 'CCDC 1436216'
_audit_update_record             
;
2015-11-12 deposited with the CCDC.
2016-01-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C87 H126 Cu6 N20 O48'
_chemical_formula_sum            'C87 H126 Cu6 N20 O48'
_chemical_formula_weight         2601.32

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'
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           Tetragonal
_symmetry_space_group_name_H-M   P4/mnc

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, 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'
'x, y, -z'
'y, -x, -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                   27.405(4)
_cell_length_b                   27.405(4)
_cell_length_c                   39.362(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     29562(8)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             10768
_exptl_absorpt_coefficient_mu    0.923
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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 SMART APEXII CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            86393
_diffrn_reflns_av_R_equivalents  0.0862
_diffrn_reflns_av_unetI/netI     0.0557
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         0.91
_diffrn_reflns_theta_max         24.82
_reflns_number_total             12745
_reflns_number_gt                9645
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  'APEX2 (Bruker, 2010)'

_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)+(0.1505P)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         12745
_refine_ls_number_parameters     506
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.2002
_refine_ls_wR_factor_gt          0.1896
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_restrained_S_all      0.982
_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
Cu1 Cu 0.109712(17) 0.250319(17) 0.195565(11) 0.03301(16) Uani 1 1 d . . .
Cu2 Cu 0.081480(17) 0.186519(17) 0.148414(11) 0.03364(16) Uani 1 1 d . . .
Cu3 Cu 0.36017(2) 0.13177(3) 0.0000 0.03579(19) Uani 1 2 d S . .
Cu4 Cu 0.26931(2) 0.09713(3) 0.0000 0.03557(19) Uani 1 2 d S . .
O1 O 0.16908(10) 0.24737(11) 0.16564(7) 0.0402(7) Uani 1 1 d . A .
O2 O 0.14360(10) 0.19845(11) 0.12450(6) 0.0367(6) Uani 1 1 d . . .
O3 O 0.33492(11) 0.17402(12) 0.03647(6) 0.0442(7) Uani 1 1 d . A .
O4 O 0.25839(10) 0.14630(11) 0.03581(6) 0.0389(7) Uani 1 1 d . A .
O5 O 0.31010(9) 0.36779(10) 0.28308(7) 0.0371(6) Uani 1 1 d . A .
O6 O 0.36290(9) 0.38405(11) 0.32484(6) 0.0364(6) Uani 1 1 d . A .
O7 O 0.54582(10) 0.25977(11) 0.28156(7) 0.0386(6) Uani 1 1 d . . .
O8 O 0.52572(9) 0.31709(11) 0.31982(6) 0.0393(7) Uani 1 1 d . . .
O9 O 0.07971(10) 0.29962(10) 0.16647(7) 0.0376(6) Uani 1 1 d . . .
O10 O 0.05350(11) 0.24533(10) 0.12807(7) 0.0392(7) Uani 1 1 d . . .
O11 O -0.08201(12) 0.37184(11) 0.03481(7) 0.0458(7) Uani 1 1 d . . .
O12 O -0.05348(11) 0.29532(10) 0.03546(7) 0.0414(7) Uani 1 1 d . . .
N1 N 0.35225(12) 0.26473(15) 0.18573(8) 0.0437(9) Uani 1 1 d . A .
N2 N 0.4035(11) 0.2442(9) 0.1443(7) 0.059(6) Uani 0.50 1 d P A 1
H2 H 0.4148 0.2365 0.1246 0.071 Uiso 0.25 1 calc PR A 1
N2' N 0.3991(11) 0.2261(9) 0.1502(7) 0.062(6) Uani 0.50 1 d P A 2
H2' H 0.4075 0.2078 0.1334 0.075 Uiso 0.25 1 calc PR A 2
N3 N 0.4289(10) 0.2590(8) 0.1726(7) 0.056(5) Uani 0.50 1 d P A 1
H3 H 0.4600 0.2619 0.1739 0.067 Uiso 0.25 1 calc PR A 1
N3' N 0.4278(13) 0.2398(8) 0.1756(9) 0.071(7) Uani 0.50 1 d P A 2
H3' H 0.4582 0.2327 0.1784 0.085 Uiso 0.25 1 calc PR A 2
N4 N 0.0000 0.5000 0.10778(10) 0.0365(10) Uani 1 2 d S . .
N5 N 0.0013(2) 0.47561(14) 0.16084(9) 0.0728(14) Uani 1 1 d . . .
H5 H 0.0023 0.4570 0.1784 0.087 Uiso 0.50 1 calc PR . .
C1 C 0.35646(16) 0.2448(2) 0.15490(10) 0.0494(12) Uani 1 1 d . . .
C2 C 0.39874(16) 0.2677(2) 0.19683(11) 0.0497(12) Uani 1 1 d . . .
C3 C 0.31406(15) 0.23196(18) 0.13323(10) 0.0443(11) Uani 1 1 d . A .
C4 C 0.26683(15) 0.23699(17) 0.14503(9) 0.0401(10) Uani 1 1 d . . .
H4 H 0.2613 0.2513 0.1661 0.048 Uiso 1 1 calc R A .
C5 C 0.22729(14) 0.22084(15) 0.12560(8) 0.0329(8) Uani 1 1 d . A .
C6 C 0.23581(15) 0.19983(15) 0.09385(9) 0.0348(8) Uani 1 1 d . . .
H6 H 0.2097 0.1885 0.0810 0.042 Uiso 1 1 calc R A .
C7 C 0.28289(14) 0.19581(16) 0.08148(9) 0.0361(9) Uani 1 1 d . A .
C8 C 0.32202(16) 0.21183(18) 0.10096(10) 0.0437(10) Uani 1 1 d . . .
H8 H 0.3536 0.2092 0.0926 0.052 Uiso 1 1 calc R A .
C9 C 0.17603(13) 0.22284(14) 0.13957(8) 0.0296(8) Uani 1 1 d . . .
C10 C 0.29256(14) 0.17044(15) 0.04807(9) 0.0336(8) Uani 1 1 d . . .
C11 C 0.41300(15) 0.28848(18) 0.22963(10) 0.0426(10) Uani 1 1 d . A .
C12 C 0.37851(14) 0.31610(17) 0.24716(10) 0.0394(9) Uani 1 1 d . . .
H12 H 0.3476 0.3204 0.2380 0.047 Uiso 1 1 calc R A .
C13 C 0.38977(13) 0.33719(15) 0.27804(9) 0.0330(8) Uani 1 1 d . A .
C14 C 0.43558(14) 0.32963(14) 0.29254(9) 0.0325(8) Uani 1 1 d . . .
H14 H 0.4432 0.3438 0.3133 0.039 Uiso 1 1 calc R A .
C15 C 0.46963(14) 0.30114(15) 0.27609(9) 0.0346(9) Uani 1 1 d . A .
C16 C 0.45858(14) 0.28021(17) 0.24461(10) 0.0408(10) Uani 1 1 d . . .
H16 H 0.4815 0.2608 0.2336 0.049 Uiso 1 1 calc R A .
C17 C 0.35141(13) 0.36554(13) 0.29676(9) 0.0285(8) Uani 1 1 d . . .
C18 C 0.51777(13) 0.29166(14) 0.29336(9) 0.0318(8) Uani 1 1 d . . .
C19 C 0.00193(18) 0.46137(15) 0.12887(9) 0.0423(9) Uani 1 1 d . . .
C20 C 0.00356(17) 0.41118(14) 0.11694(9) 0.0392(9) Uani 1 1 d . . .
C21 C 0.02956(16) 0.37451(14) 0.13407(10) 0.0371(9) Uani 1 1 d . . .
H21 H 0.0467 0.3820 0.1538 0.045 Uiso 1 1 calc R . .
C22 C 0.02968(15) 0.32693(14) 0.12160(9) 0.0335(8) Uani 1 1 d . . .
C23 C 0.00296(15) 0.31559(14) 0.09256(9) 0.0334(8) Uani 1 1 d . . .
H23 H 0.0029 0.2838 0.0842 0.040 Uiso 1 1 calc R . .
C24 C -0.02345(15) 0.35127(14) 0.07616(9) 0.0348(9) Uani 1 1 d . . .
C25 C -0.02281(16) 0.39895(15) 0.08798(10) 0.0410(10) Uani 1 1 d . . .
H25 H -0.0402 0.4229 0.0764 0.049 Uiso 1 1 calc R . .
C26 C 0.05662(14) 0.28767(14) 0.14031(9) 0.0322(8) Uani 1 1 d . . .
C27 C -0.05546(15) 0.33842(15) 0.04602(9) 0.0357(9) Uani 1 1 d . . .
N6 N 0.14876(11) 0.29833(11) 0.23027(7) 0.0287(7) Uani 1 1 d . . .
C28 C 0.19363(19) 0.2724(2) 0.24031(15) 0.0654(16) Uani 1 1 d . . .
H28A H 0.2101 0.2602 0.2202 0.078 Uiso 1 1 calc R . .
H28B H 0.1853 0.2447 0.2545 0.078 Uiso 1 1 calc R . .
C29 C 0.1232(2) 0.3092(3) 0.26119(13) 0.0734(18) Uani 1 1 d . . .
H29A H 0.1123 0.2790 0.2716 0.088 Uiso 1 1 calc R . .
H29B H 0.0946 0.3287 0.2561 0.088 Uiso 1 1 calc R . .
C30 C 0.1629(3) 0.34382(19) 0.21387(12) 0.0695(17) Uani 1 1 d . . .
H30A H 0.1340 0.3607 0.2059 0.083 Uiso 1 1 calc R . .
H30B H 0.1834 0.3368 0.1944 0.083 Uiso 1 1 calc R . .
O13 O 0.43199(19) 0.1622(2) 0.0000 0.0854(18) Uani 1 2 d S . .
O14 O 0.1963(2) 0.0668(3) 0.0000 0.098(2) Uani 1 2 d S . .
O15 O 0.04649(14) 0.14033(13) 0.11186(9) 0.0619(9) Uani 1 1 d D . .
C31 C 0.0021(7) 0.1581(8) 0.1085(5) 0.177(7) Uiso 0.65 1 d PD B 1
C31' C 0.0348(14) 0.0952(8) 0.1192(9) 0.157(12) Uiso 0.35 1 d PD B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O9 1.953(3) . ?
Cu1 O5 1.957(3) 8 ?
Cu1 O7 1.988(3) 6_455 ?
Cu1 O1 2.010(3) . ?
Cu1 N6 2.178(3) . ?
Cu1 Cu2 2.6646(7) . ?
Cu2 O10 1.956(3) . ?
Cu2 O6 1.958(3) 8 ?
Cu2 O2 1.973(3) . ?
Cu2 O8 1.977(3) 6_455 ?
Cu2 O15 2.143(3) . ?
Cu3 O11 1.959(3) 11 ?
Cu3 O11 1.959(3) 4 ?
Cu3 O3 1.970(3) 10 ?
Cu3 O3 1.970(3) . ?
Cu3 O13 2.138(5) . ?
Cu3 Cu4 2.6646(10) . ?
Cu4 O12 1.972(3) 11 ?
Cu4 O12 1.972(3) 4 ?
Cu4 O4 1.973(3) 10 ?
Cu4 O4 1.973(3) . ?
Cu4 O14 2.166(6) . ?
O1 C9 1.241(4) . ?
O2 C9 1.260(4) . ?
O3 C10 1.251(5) . ?
O4 C10 1.244(5) . ?
O5 C17 1.255(4) . ?
O5 Cu1 1.957(3) 8 ?
O6 C17 1.256(4) . ?
O6 Cu2 1.958(3) 8 ?
O7 C18 1.253(5) . ?
O7 Cu1 1.988(3) 6 ?
O8 C18 1.272(4) . ?
O8 Cu2 1.977(3) 6 ?
O9 C26 1.252(4) . ?
O10 C26 1.259(5) . ?
O11 C27 1.250(5) . ?
O11 Cu3 1.959(3) 3 ?
O12 C27 1.253(5) . ?
O12 Cu4 1.972(3) 3 ?
N1 C1 1.336(5) . ?
N1 C2 1.349(6) . ?
N2 C1 1.36(3) . ?
N2 N3 1.37(4) . ?
N2 H2 0.8600 . ?
N2' C1 1.29(3) . ?
N2' N3' 1.33(4) . ?
N2' H2' 0.8600 . ?
N3 C2 1.28(3) . ?
N3 H3 0.8600 . ?
N3' C2 1.39(3) . ?
N3' H3' 0.8600 . ?
N4 C19 1.346(5) 2_565 ?
N4 C19 1.346(5) . ?
N5 C19 1.318(5) . ?
N5 N5 1.338(8) 2_565 ?
N5 H5 0.8600 . ?
C1 C3 1.483(6) . ?
C2 C11 1.464(6) . ?
C3 C4 1.382(6) . ?
C3 C8 1.402(5) . ?
C4 C5 1.398(6) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(5) . ?
C5 C9 1.510(5) . ?
C6 C7 1.383(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.390(6) . ?
C7 C10 1.511(5) . ?
C8 H8 0.9300 . ?
C11 C12 1.394(6) . ?
C11 C16 1.400(6) . ?
C12 C13 1.381(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.394(5) . ?
C13 C17 1.501(5) . ?
C14 C15 1.378(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.399(5) . ?
C15 C18 1.507(5) . ?
C16 H16 0.9300 . ?
C19 C20 1.454(6) . ?
C20 C25 1.391(6) . ?
C20 C21 1.404(6) . ?
C21 C22 1.393(5) . ?
C21 H21 0.9300 . ?
C22 C23 1.393(5) . ?
C22 C26 1.498(5) . ?
C23 C24 1.377(5) . ?
C23 H23 0.9300 . ?
C24 C25 1.387(6) . ?
C24 C27 1.517(5) . ?
C25 H25 0.9300 . ?
N6 C29 1.436(6) . ?
N6 C30 1.457(6) . ?
N6 C28 1.474(6) . ?
C28 C28 1.522(8) 8 ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.538(6) 8 ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C29 1.538(6) 8 ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
O15 C31' 1.310(18) . ?
O15 C31 1.316(16) . ?

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
O9 Cu1 O5 165.97(11) . 8 ?
O9 Cu1 O7 89.48(13) . 6_455 ?
O5 Cu1 O7 88.01(12) 8 6_455 ?
O9 Cu1 O1 91.43(13) . . ?
O5 Cu1 O1 87.86(13) 8 . ?
O7 Cu1 O1 166.54(11) 6_455 . ?
O9 Cu1 N6 99.02(11) . . ?
O5 Cu1 N6 94.98(11) 8 . ?
O7 Cu1 N6 103.45(11) 6_455 . ?
O1 Cu1 N6 89.66(11) . . ?
O9 Cu1 Cu2 85.60(8) . . ?
O5 Cu1 Cu2 80.53(7) 8 . ?
O7 Cu1 Cu2 88.20(8) 6_455 . ?
O1 Cu1 Cu2 78.49(8) . . ?
N6 Cu1 Cu2 167.43(9) . . ?
O10 Cu2 O6 168.22(11) . 8 ?
O10 Cu2 O2 90.36(13) . . ?
O6 Cu2 O2 87.41(12) 8 . ?
O10 Cu2 O8 89.84(13) . 6_455 ?
O6 Cu2 O8 89.90(13) 8 6_455 ?
O2 Cu2 O8 167.74(11) . 6_455 ?
O10 Cu2 O15 92.08(13) . . ?
O6 Cu2 O15 99.69(13) 8 . ?
O2 Cu2 O15 99.42(13) . . ?
O8 Cu2 O15 92.82(13) 6_455 . ?
O10 Cu2 Cu1 81.86(7) . . ?
O6 Cu2 Cu1 86.52(7) 8 . ?
O2 Cu2 Cu1 88.46(8) . . ?
O8 Cu2 Cu1 79.44(8) 6_455 . ?
O15 Cu2 Cu1 170.13(11) . . ?
O11 Cu3 O11 88.7(2) 11 4 ?
O11 Cu3 O3 87.53(13) 11 10 ?
O11 Cu3 O3 167.44(13) 4 10 ?
O11 Cu3 O3 167.44(13) 11 . ?
O11 Cu3 O3 87.53(13) 4 . ?
O3 Cu3 O3 93.57(19) 10 . ?
O11 Cu3 O13 96.96(16) 11 . ?
O11 Cu3 O13 96.96(16) 4 . ?
O3 Cu3 O13 95.40(16) 10 . ?
O3 Cu3 O13 95.40(16) . . ?
O11 Cu3 Cu4 84.53(9) 11 . ?
O11 Cu3 Cu4 84.53(9) 4 . ?
O3 Cu3 Cu4 83.18(9) 10 . ?
O3 Cu3 Cu4 83.18(9) . . ?
O13 Cu3 Cu4 177.91(19) . . ?
O12 Cu4 O12 90.14(18) 11 4 ?
O12 Cu4 O4 87.90(12) 11 10 ?
O12 Cu4 O4 167.18(12) 4 10 ?
O12 Cu4 O4 167.18(12) 11 . ?
O12 Cu4 O4 87.90(12) 4 . ?
O4 Cu4 O4 91.20(17) 10 . ?
O12 Cu4 O14 95.81(18) 11 . ?
O12 Cu4 O14 95.81(18) 4 . ?
O4 Cu4 O14 96.99(17) 10 . ?
O4 Cu4 O14 96.99(17) . . ?
O12 Cu4 Cu3 83.01(8) 11 . ?
O12 Cu4 Cu3 83.01(8) 4 . ?
O4 Cu4 Cu3 84.17(8) 10 . ?
O4 Cu4 Cu3 84.17(8) . . ?
O14 Cu4 Cu3 178.3(2) . . ?
C9 O1 Cu1 129.1(2) . . ?
C9 O2 Cu2 118.2(2) . . ?
C10 O3 Cu3 123.1(3) . . ?
C10 O4 Cu4 121.7(2) . . ?
C17 O5 Cu1 126.5(2) . 8 ?
C17 O6 Cu2 119.6(2) . 8 ?
C18 O7 Cu1 118.0(2) . 6 ?
C18 O8 Cu2 128.5(2) . 6 ?
C26 O9 Cu1 120.9(2) . . ?
C26 O10 Cu2 125.2(2) . . ?
C27 O11 Cu3 122.2(3) . 3 ?
C27 O12 Cu4 123.3(3) . 3 ?
C1 N1 C2 103.7(3) . . ?
C1 N2 N3 103(2) . . ?
C1 N2 H2 128.5 . . ?
N3 N2 H2 128.5 . . ?
C1 N2' N3' 108(2) . . ?
C1 N2' H2' 125.8 . . ?
N3' N2' H2' 125.8 . . ?
C2 N3 N2 109(2) . . ?
C2 N3 H3 125.3 . . ?
N2 N3 H3 125.3 . . ?
N2' N3' C2 106(3) . . ?
N2' N3' H3' 127.2 . . ?
C2 N3' H3' 127.2 . . ?
C19 N4 C19 103.9(4) 2_565 . ?
C19 N5 N5 107.2(2) . 2_565 ?
C19 N5 H5 126.4 . . ?
N5 N5 H5 126.4 2_565 . ?
N2' C1 N1 111.8(14) . . ?
N2' C1 N2 24.4(17) . . ?
N1 C1 N2 111.5(13) . . ?
N2' C1 C3 122.2(14) . . ?
N1 C1 C3 123.5(4) . . ?
N2 C1 C3 124.4(13) . . ?
N3 C2 N1 110.8(12) . . ?
N3 C2 N3' 23.0(19) . . ?
N1 C2 N3' 108.3(14) . . ?
N3 C2 C11 123.8(11) . . ?
N1 C2 C11 124.2(4) . . ?
N3' C2 C11 126.3(15) . . ?
C4 C3 C8 119.3(4) . . ?
C4 C3 C1 121.1(3) . . ?
C8 C3 C1 119.5(4) . . ?
C3 C4 C5 120.7(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 119.4(4) . . ?
C6 C5 C9 119.8(3) . . ?
C4 C5 C9 120.7(3) . . ?
C7 C6 C5 120.3(4) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 C10 120.4(3) . . ?
C8 C7 C10 119.4(3) . . ?
C7 C8 C3 120.3(4) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
O1 C9 O2 124.6(3) . . ?
O1 C9 C5 117.6(3) . . ?
O2 C9 C5 117.8(3) . . ?
O4 C10 O3 126.8(3) . . ?
O4 C10 C7 116.8(3) . . ?
O3 C10 C7 116.4(3) . . ?
C12 C11 C16 119.0(3) . . ?
C12 C11 C2 117.8(4) . . ?
C16 C11 C2 123.2(4) . . ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 119.9(3) . . ?
C12 C13 C17 119.5(3) . . ?
C14 C13 C17 120.4(3) . . ?
C15 C14 C13 120.1(3) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.1(3) . . ?
C14 C15 C18 118.6(3) . . ?
C16 C15 C18 121.2(3) . . ?
C15 C16 C11 120.0(4) . . ?
C15 C16 H16 120.0 . . ?
C11 C16 H16 120.0 . . ?
O5 C17 O6 125.7(3) . . ?
O5 C17 C13 116.5(3) . . ?
O6 C17 C13 117.7(3) . . ?
O7 C18 O8 125.5(3) . . ?
O7 C18 C15 119.4(3) . . ?
O8 C18 C15 115.1(3) . . ?
N5 C19 N4 110.8(4) . . ?
N5 C19 C20 126.1(4) . . ?
N4 C19 C20 123.1(3) . . ?
C25 C20 C21 119.0(4) . . ?
C25 C20 C19 118.5(4) . . ?
C21 C20 C19 122.5(3) . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 119.8(3) . . ?
C23 C22 C26 120.1(3) . . ?
C21 C22 C26 120.0(3) . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.3(3) . . ?
C23 C24 C27 120.4(3) . . ?
C25 C24 C27 119.2(3) . . ?
C24 C25 C20 120.6(4) . . ?
C24 C25 H25 119.7 . . ?
C20 C25 H25 119.7 . . ?
O9 C26 O10 126.2(3) . . ?
O9 C26 C22 117.7(3) . . ?
O10 C26 C22 116.1(3) . . ?
O11 C27 O12 126.8(4) . . ?
O11 C27 C24 116.3(3) . . ?
O12 C27 C24 116.9(3) . . ?
C29 N6 C30 109.2(4) . . ?
C29 N6 C28 106.3(4) . . ?
C30 N6 C28 108.0(4) . . ?
C29 N6 Cu1 114.6(3) . . ?
C30 N6 Cu1 111.7(2) . . ?
C28 N6 Cu1 106.7(2) . . ?
N6 C28 C28 110.5(2) . 8 ?
N6 C28 H28A 109.6 . . ?
C28 C28 H28A 109.6 8 . ?
N6 C28 H28B 109.6 . . ?
C28 C28 H28B 109.6 8 . ?
H28A C28 H28B 108.1 . . ?
N6 C29 C30 110.9(4) . 8 ?
N6 C29 H29A 109.5 . . ?
C30 C29 H29A 109.5 8 . ?
N6 C29 H29B 109.5 . . ?
C30 C29 H29B 109.5 8 . ?
H29A C29 H29B 108.0 . . ?
N6 C30 C29 110.7(4) . 8 ?
N6 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 8 . ?
N6 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 8 . ?
H30A C30 H30B 108.1 . . ?
C31' O15 C31 98(2) . . ?
C31' O15 Cu2 121.2(16) . . ?
C31 O15 Cu2 105.2(10) . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        24.82
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.625
_refine_diff_density_min         -3.183
_refine_diff_density_rms         0.116

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 -0.005 -0.010 -0.004 20032.8 3535.4
