# Electronic Supplementary Material (ESI) for ChemComm.
# 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_Cu
_database_code_depnum_ccdc_archive 'CCDC 1037879'
_audit_update_record             
;
2014-12-05 deposited with the CCDC.
2015-03-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H22 Cu4 N2 O18 S2'
_chemical_formula_sum            'C22 H22 Cu4 N2 O18 S2'
_chemical_formula_weight         920.70

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'
S S 0.1246 0.1234 '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           orthorhombic
_symmetry_space_group_name_H-M   'F d d 2 '
_symmetry_space_group_name_Hall  'F 2 -2d '

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, z+1/4'

_cell_length_a                   24.748(5)
_cell_length_b                   32.354(5)
_cell_length_c                   21.712(5)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     17385(6)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    24833
_cell_measurement_theta_min      1.40
_cell_measurement_theta_max      25.06

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7360
_exptl_absorpt_coefficient_mu    2.087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_T_max  0.732
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24833
_diffrn_reflns_av_R_equivalents  0.0813
_diffrn_reflns_av_sigmaI/netI    0.0959
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.40
_diffrn_reflns_theta_max         25.06
_reflns_number_total             7630
_reflns_number_gt                4743
_reflns_threshold_expression     >2σ(I)

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

_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 > 2σ(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)+(0.0870P)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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.43(4)
_refine_ls_number_reflns         7630
_refine_ls_number_parameters     433
_refine_ls_number_restraints     160
_refine_ls_R_factor_all          0.1028
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.1902
_refine_ls_wR_factor_gt          0.1737
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_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 0.5914(5) 0.3229(4) 0.2089(7) 0.025(3) Uani 1 1 d U . .
C2 C 0.5685(3) 0.3093(3) 0.2628(8) 0.0222(19) Uani 1 1 d U . .
H2 H 0.5428 0.2884 0.2615 0.027 Uiso 1 1 calc R . .
C3 C 0.5832(4) 0.3263(3) 0.3201(6) 0.014(3) Uani 1 1 d U . .
C4 C 0.6248(5) 0.3565(4) 0.3210(7) 0.033(4) Uani 1 1 d U . .
H4 H 0.6397 0.3654 0.3580 0.039 Uiso 1 1 calc R . .
C5 C 0.6425(3) 0.3723(2) 0.2655(8) 0.0178(19) Uani 1 1 d U . .
C6 C 0.6255(5) 0.3578(3) 0.2104(6) 0.019(3) Uani 1 1 d U . .
H6 H 0.6361 0.3707 0.1741 0.023 Uiso 1 1 calc R . .
C7 C 0.5707(5) 0.3067(4) 0.1498(6) 0.020(3) Uani 1 1 d U . .
C8 C 0.4345(5) 0.1903(4) -0.1180(6) 0.023(3) Uani 1 1 d U . .
C9 C 0.5754(4) 0.3057(4) -0.1183(5) 0.014(3) Uani 1 1 d U . .
C10 C 0.5978(6) 0.4066(3) -0.0176(5) 0.042(3) Uani 1 1 d . . .
H10 H 0.5620 0.4053 -0.0304 0.050 Uiso 1 1 calc R . .
C11 C 0.6805(8) 0.4395(6) -0.0124(14) 0.169(13) Uani 1 1 d U . .
C12 C 0.6047(8) 0.4680(6) -0.0700(9) 0.106(7) Uani 1 1 d U . .
C13 C 0.8479(6) 0.3441(5) 0.2962(7) 0.059(4) Uani 1 1 d . . .
H13 H 0.8135 0.3464 0.3132 0.071 Uiso 1 1 calc R . .
C14 C 0.8559(6) 0.2762(4) 0.3453(8) 0.085(6) Uani 1 1 d . . .
H14A H 0.8830 0.2551 0.3495 0.128 Uiso 1 1 calc R . .
H14B H 0.8248 0.2650 0.3250 0.128 Uiso 1 1 calc R . .
H14C H 0.8458 0.2861 0.3854 0.128 Uiso 1 1 calc R . .
C15 C 0.9349(6) 0.3062(4) 0.2931(8) 0.083(6) Uani 1 1 d . . .
H15A H 0.9481 0.2799 0.3068 0.125 Uiso 1 1 calc R . .
H15B H 0.9550 0.3279 0.3128 0.125 Uiso 1 1 calc R . .
H15C H 0.9391 0.3083 0.2493 0.125 Uiso 1 1 calc R . .
C16 C 0.8164(5) 0.4388(4) 0.4006(6) 0.021(3) Uani 1 1 d U . .
C17 C 0.8739(4) 0.3918(3) 0.4596(6) 0.017(3) Uani 1 1 d U . .
H17 H 0.8811 0.3786 0.4225 0.020 Uiso 1 1 calc R . .
C18 C 0.8409(5) 0.4247(3) 0.4593(6) 0.020(3) Uani 1 1 d U . .
C19 C 0.8232(3) 0.4413(2) 0.5134(7) 0.0171(17) Uani 1 1 d U . .
H19 H 0.7992 0.4634 0.5130 0.020 Uiso 1 1 calc R . .
C20 C 0.8412(5) 0.4248(4) 0.5702(6) 0.023(3) Uani 1 1 d . . .
C21 C 0.8830(4) 0.3940(4) 0.5697(6) 0.018(3) Uani 1 1 d U . .
H21 H 0.8997 0.3861 0.6062 0.022 Uiso 1 1 calc R . .
C22 C 0.8982(4) 0.3763(3) 0.5139(8) 0.028(2) Uani 1 1 d . . .
N1 N 0.8774(4) 0.3101(3) 0.3092(5) 0.045(3) Uani 1 1 d . . .
N2 N 0.6256(5) 0.4376(4) -0.0332(6) 0.054(3) Uani 1 1 d U . .
O1 O 0.5433(3) 0.2745(3) 0.1509(4) 0.031(2) Uani 1 1 d U . .
O2 O 0.5938(3) 0.3223(2) 0.1019(3) 0.0182(15) Uani 1 1 d U . .
O3 O 0.6910(3) 0.4329(3) 0.2088(4) 0.023(2) Uani 1 1 d U . .
O4 O 0.7443(3) 0.38681(19) 0.2731(6) 0.037(3) Uani 1 1 d . . .
O5 O 0.6858(5) 0.4373(3) 0.3204(5) 0.045(3) Uani 1 1 d . . .
O6 O 0.5516(2) 0.26726(15) 0.0137(5) 0.0183(12) Uani 1 1 d . . .
O7 O 0.4592(2) 0.22908(15) 0.0124(5) 0.0183(13) Uani 1 1 d . . .
O8 O 0.7858(3) 0.4701(2) 0.4012(4) 0.024(2) Uani 1 1 d U . .
O9 O 0.6158(3) 0.3778(2) 0.0137(7) 0.0389(18) Uani 1 1 d . . .
O10 O 0.5816(3) 0.3279(2) -0.0738(4) 0.038(2) Uani 1 1 d U . .
O11 O 0.5471(3) 0.2743(2) -0.1197(4) 0.024(2) Uani 1 1 d U . .
O12 O 0.4668(3) 0.2201(3) -0.1191(4) 0.029(2) Uani 1 1 d U . .
O13 O 0.4249(3) 0.1681(2) -0.0747(3) 0.0234(18) Uani 1 1 d U . .
O14 O 0.8656(3) 0.3737(2) 0.2608(6) 0.041(2) Uani 1 1 d . . .
O15 O 0.8394(3) 0.4233(2) 0.3513(4) 0.026(2) Uani 1 1 d U . .
O17 O 0.9390(5) 0.3116(3) 0.5682(6) 0.059(4) Uani 1 1 d . . .
O18 O 0.9970(3) 0.3573(2) 0.5175(8) 0.055(2) Uani 1 1 d . . .
S1 S 0.69501(10) 0.41073(7) 0.2668(2) 0.0239(6) Uani 1 1 d . . .
S2 S 0.94647(9) 0.33648(7) 0.5132(2) 0.0245(6) Uani 1 1 d . . .
Cu1 Cu 0.50808(6) 0.24579(4) -0.05495(8) 0.0236(5) Uani 1 1 d . . .
Cu2 Cu 0.82347(4) 0.42376(3) 0.26319(10) 0.0225(3) Uani 1 1 d . . .
Cu3 Cu 0.57767(5) 0.32398(3) 0.01391(10) 0.0232(3) Uani 1 1 d . . .
Cu4 Cu 0.50600(6) 0.24623(4) 0.08346(7) 0.0239(5) Uani 1 1 d . . .
O16 O 0.9392(5) 0.3154(3) 0.4588(6) 0.052(3) Uani 1 1 d . . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 C2 1.37(2) . ?
C1 C6 1.410(16) . ?
C1 C7 1.479(18) . ?
C2 C3 1.41(2) . ?
C3 C4 1.419(17) . ?
C3 C8 1.512(17) 6_655 ?
C4 C5 1.38(2) . ?
C5 C6 1.350(19) . ?
C5 S1 1.799(7) . ?
C7 O1 1.243(14) . ?
C7 O2 1.289(14) . ?
C8 O13 1.208(14) . ?
C8 O12 1.253(14) . ?
C8 C3 1.512(17) 6_654 ?
C9 O10 1.212(13) . ?
C9 O11 1.235(12) . ?
C9 C20 1.527(17) 16_454 ?
C10 O9 1.236(15) . ?
C10 N2 1.262(15) . ?
C11 N2 1.43(2) . ?
C12 N2 1.369(18) . ?
C13 O14 1.305(18) . ?
C13 N1 1.348(16) . ?
C14 N1 1.448(15) . ?
C15 N1 1.471(17) . ?
C16 O8 1.263(13) . ?
C16 O15 1.313(14) . ?
C16 C18 1.483(18) . ?
C17 C18 1.342(15) . ?
C17 C22 1.415(18) . ?
C18 C19 1.36(2) . ?
C19 C20 1.416(19) . ?
C20 C21 1.433(16) . ?
C20 C9 1.527(17) 8 ?
C21 C22 1.39(2) . ?
C22 S2 1.757(8) . ?
O1 Cu4 1.959(9) . ?
O2 Cu3 1.952(7) . ?
O3 S1 1.451(10) . ?
O3 Cu1 2.412(9) 3_655 ?
O4 S1 1.452(7) . ?
O4 Cu2 2.305(6) . ?
O5 S1 1.466(10) . ?
O5 Cu4 2.406(10) 3_655 ?
O6 Cu3 1.945(5) . ?
O6 Cu1 1.965(9) . ?
O6 Cu4 2.008(9) . ?
O7 Cu2 1.964(5) 7_644 ?
O7 Cu1 1.973(9) . ?
O7 Cu4 2.007(9) . ?
O8 Cu4 1.986(8) 3_655 ?
O9 Cu3 1.980(7) . ?
O10 Cu3 1.912(9) . ?
O11 Cu1 1.939(8) . ?
O12 Cu1 1.916(8) . ?
O13 Cu2 1.917(8) 7_644 ?
O14 Cu2 1.928(7) . ?
O15 Cu2 1.954(8) . ?
O17 S2 1.453(11) . ?
O18 S2 1.424(7) . ?
O18 Cu3 2.269(6) 9 ?
S2 O16 1.374(12) . ?
Cu1 O3 2.412(9) 7_644 ?
Cu1 Cu4 3.0055(14) . ?
Cu2 O13 1.917(8) 3_655 ?
Cu2 O7 1.964(5) 3_655 ?
Cu3 O18 2.269(6) 9_454 ?
Cu4 O8 1.986(8) 7_644 ?
Cu4 O5 2.406(10) 7_644 ?

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
C2 C1 C6 118.9(12) . . ?
C2 C1 C7 119.0(11) . . ?
C6 C1 C7 120.7(12) . . ?
C1 C2 C3 121.5(8) . . ?
C4 C3 C2 117.9(11) . . ?
C4 C3 C8 116.2(11) . 6_655 ?
C2 C3 C8 124.9(10) . 6_655 ?
C5 C4 C3 118.2(13) . . ?
C6 C5 C4 123.1(7) . . ?
C6 C5 S1 118.6(11) . . ?
C4 C5 S1 118.1(11) . . ?
C5 C6 C1 119.0(12) . . ?
O1 C7 O2 125.9(11) . . ?
O1 C7 C1 117.9(11) . . ?
O2 C7 C1 114.1(10) . . ?
O13 C8 O12 126.7(12) . . ?
O13 C8 C3 115.1(10) . 6_654 ?
O12 C8 C3 116.2(11) . 6_654 ?
O10 C9 O11 125.2(11) . . ?
O10 C9 C20 114.8(10) . 16_454 ?
O11 C9 C20 117.7(10) . 16_454 ?
O9 C10 N2 123.4(14) . . ?
O14 C13 N1 122.6(13) . . ?
O8 C16 O15 125.1(11) . . ?
O8 C16 C18 118.9(11) . . ?
O15 C16 C18 113.8(10) . . ?
C18 C17 C22 123.0(12) . . ?
C19 C18 C17 120.1(12) . . ?
C19 C18 C16 119.2(10) . . ?
C17 C18 C16 119.9(12) . . ?
C18 C19 C20 120.1(7) . . ?
C21 C20 C19 118.9(11) . . ?
C21 C20 C9 118.5(11) . 8 ?
C19 C20 C9 121.6(10) . 8 ?
C22 C21 C20 119.1(11) . . ?
C17 C22 C21 117.6(8) . . ?
C17 C22 S2 122.8(12) . . ?
C21 C22 S2 119.6(11) . . ?
C13 N1 C14 122.1(12) . . ?
C13 N1 C15 123.0(11) . . ?
C14 N1 C15 114.7(11) . . ?
C10 N2 C12 121.5(15) . . ?
C10 N2 C11 117.8(13) . . ?
C12 N2 C11 120.6(15) . . ?
C7 O1 Cu4 129.3(8) . . ?
C7 O2 Cu3 135.2(7) . . ?
S1 O3 Cu1 119.2(5) . 3_655 ?
S1 O4 Cu2 115.4(4) . . ?
S1 O5 Cu4 117.8(6) . 3_655 ?
Cu3 O6 Cu1 121.1(5) . . ?
Cu3 O6 Cu4 120.3(4) . . ?
Cu1 O6 Cu4 98.3(2) . . ?
Cu2 O7 Cu1 120.6(4) 7_644 . ?
Cu2 O7 Cu4 118.9(4) 7_644 . ?
Cu1 O7 Cu4 98.1(2) . . ?
C16 O8 Cu4 130.2(8) . 3_655 ?
C10 O9 Cu3 119.5(9) . . ?
C9 O10 Cu3 138.5(8) . . ?
C9 O11 Cu1 131.1(8) . . ?
C8 O12 Cu1 131.3(9) . . ?
C8 O13 Cu2 135.6(8) . 7_644 ?
C13 O14 Cu2 114.8(9) . . ?
C16 O15 Cu2 135.0(7) . . ?
S2 O18 Cu3 123.1(4) . 9 ?
O5 S1 O4 111.5(8) . . ?
O5 S1 O3 112.9(4) . . ?
O4 S1 O3 113.8(6) . . ?
O5 S1 C5 107.9(7) . . ?
O4 S1 C5 103.8(4) . . ?
O3 S1 C5 106.2(7) . . ?
O16 S2 O18 114.0(9) . . ?
O16 S2 O17 114.5(5) . . ?
O18 S2 O17 108.6(9) . . ?
O16 S2 C22 106.4(8) . . ?
O18 S2 C22 104.5(4) . . ?
O17 S2 C22 108.2(7) . . ?
O12 Cu1 O11 86.9(4) . . ?
O12 Cu1 O6 175.0(3) . . ?
O11 Cu1 O6 96.2(3) . . ?
O12 Cu1 O7 95.4(4) . . ?
O11 Cu1 O7 166.7(3) . . ?
O6 Cu1 O7 82.6(4) . . ?
O12 Cu1 O3 90.1(3) . 7_644 ?
O11 Cu1 O3 103.3(3) . 7_644 ?
O6 Cu1 O3 85.3(3) . 7_644 ?
O7 Cu1 O3 89.8(3) . 7_644 ?
O12 Cu1 Cu4 136.0(3) . . ?
O11 Cu1 Cu4 137.0(2) . . ?
O6 Cu1 Cu4 41.4(2) . . ?
O7 Cu1 Cu4 41.4(2) . . ?
O3 Cu1 Cu4 83.6(2) 7_644 . ?
O13 Cu2 O14 83.2(4) 3_655 . ?
O13 Cu2 O15 165.8(3) 3_655 . ?
O14 Cu2 O15 84.8(5) . . ?
O13 Cu2 O7 95.0(4) 3_655 3_655 ?
O14 Cu2 O7 171.3(3) . 3_655 ?
O15 Cu2 O7 95.7(4) . 3_655 ?
O13 Cu2 O4 93.5(4) 3_655 . ?
O14 Cu2 O4 91.5(3) . . ?
O15 Cu2 O4 94.3(4) . . ?
O7 Cu2 O4 97.1(2) 3_655 . ?
O10 Cu3 O2 165.1(3) . . ?
O10 Cu3 O6 94.4(4) . . ?
O2 Cu3 O6 92.5(4) . . ?
O10 Cu3 O9 85.2(5) . . ?
O2 Cu3 O9 85.9(5) . . ?
O6 Cu3 O9 170.9(2) . . ?
O10 Cu3 O18 92.8(5) . 9_454 ?
O2 Cu3 O18 99.2(5) . 9_454 ?
O6 Cu3 O18 99.0(2) . 9_454 ?
O9 Cu3 O18 90.1(3) . 9_454 ?
O1 Cu4 O8 83.7(4) . 7_644 ?
O1 Cu4 O7 167.4(3) . . ?
O8 Cu4 O7 98.7(3) 7_644 . ?
O1 Cu4 O6 98.1(3) . . ?
O8 Cu4 O6 174.4(3) 7_644 . ?
O7 Cu4 O6 80.7(4) . . ?
O1 Cu4 O5 100.2(4) . 7_644 ?
O8 Cu4 O5 93.5(4) 7_644 7_644 ?
O7 Cu4 O5 92.0(3) . 7_644 ?
O6 Cu4 O5 81.0(3) . 7_644 ?
O1 Cu4 Cu1 137.9(3) . . ?
O8 Cu4 Cu1 138.3(2) 7_644 . ?
O7 Cu4 Cu1 40.5(2) . . ?
O6 Cu4 Cu1 40.3(2) . . ?
O5 Cu4 Cu1 82.4(3) 7_644 . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.025
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.131
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
_platon_squeeze_void_content
1 0.500 0.000 -0.044 885 285 ' '
2 0.000 0.000 0.050 885 285 ' '
3 0.250 0.250 -0.026 885 290 ' '
4 0.750 0.250 -0.027 885 290 ' '
5 0.500 0.500 0.050 885 285 ' '
6 0.000 0.500 -0.042 885 285 ' '
7 0.750 0.750 -0.026 885 290 ' '
8 0.250 0.750 -0.027 885 290 ' '
_platon_squeeze_details          
;
;
