# 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. 
# 
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data_im-3s
_database_code_depnum_ccdc_archive 'CCDC 1030658'
_audit_update_record             
;
2014-10-23 deposited with the CCDC.
2015-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C26H15CuO5
_chemical_formula_sum            'C26 H15 Cu O5'
_chemical_formula_weight         470.92

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'
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           cubic
_symmetry_space_group_name_H-M   Im-3
_symmetry_space_group_name_Hall  -I223
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'z+1/2, x+1/2, y+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, z+1/2, -x+1/2'
'y+1/2, -z+1/2, -x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'-x, -y, -z'
'x, y, -z'
'x, -y, z'
'-x, y, z'
'-z, -x, -y'
'-z, x, y'
'z, x, -y'
'z, -x, y'
'-y, -z, -x'
'y, -z, x'
'-y, z, x'
'y, z, -x'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-z+1/2, x+1/2, y+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, -z+1/2, x+1/2'
'-y+1/2, z+1/2, x+1/2'
'y+1/2, z+1/2, -x+1/2'

_cell_length_a                   33.175(4)
_cell_length_b                   33.175(4)
_cell_length_c                   33.175(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     36512(7)
_cell_formula_units_Z            24
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       cubic
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5760
_exptl_absorpt_coefficient_mu    0.371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9464
_exptl_absorpt_correction_T_max  0.9464
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      223(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  ?
_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            121181
_diffrn_reflns_av_R_equivalents  0.0886
_diffrn_reflns_av_sigmaI/netI    0.0257
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.05
_reflns_number_total             5707
_reflns_number_gt                5191
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_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)+(0.2800P)²+1.9990P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constor
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5707
_refine_ls_number_parameters     272
_refine_ls_number_restraints     556
_refine_ls_R_factor_all          0.1142
_refine_ls_R_factor_gt           0.1052
_refine_ls_wR_factor_ref         0.3554
_refine_ls_wR_factor_gt          0.3358
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.005

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
C12 C 0.21666(12) 0.18715(13) 0.24634(13) 0.0736(11) Uani 1 1 d U . .
C13 C 0.18732(12) 0.21697(12) 0.24666(12) 0.0711(11) Uani 1 1 d U . .
H13B H 0.1688 0.2169 0.2687 0.107 Uiso 1 1 d R . .
C1A C 0.2506(3) 0.0433(3) 0.4389(2) 0.0647(15) Uani 0.499(4) 1 d PU . 1
C2A C 0.2505(2) 0.0695(2) 0.4000(2) 0.0636(16) Uani 0.499(4) 1 d PU . 1
C3A C 0.2878(2) 0.0814(3) 0.3827(3) 0.0743(18) Uani 0.499(4) 1 d PU . 1
H3AA H 0.3127 0.0723 0.3942 0.089 Uiso 0.499(4) 1 d PR . 1
C4A C 0.2883(2) 0.1066(3) 0.3502(3) 0.0718(19) Uani 0.499(4) 1 d PU . 1
H4A H 0.3130 0.1157 0.3398 0.086 Uiso 0.499(4) 1 d PR . 1
C5A C 0.2520(2) 0.1195(2) 0.3318(2) 0.0661(17) Uani 0.499(4) 1 d PU . 1
C6A C 0.2505(2) 0.1450(2) 0.2984(2) 0.0669(18) Uani 0.499(4) 1 d PU . 1
H6A H 0.2752 0.1529 0.2868 0.080 Uiso 0.499(4) 1 d PR . 1
C7A C 0.2161(2) 0.1582(2) 0.2814(2) 0.0668(17) Uani 0.499(4) 1 d PU . 1
C8A C 0.1783(3) 0.1440(3) 0.2986(2) 0.0747(19) Uani 0.499(4) 1 d PU . 1
H8AA H 0.1533 0.1519 0.2865 0.090 Uiso 0.499(4) 1 d PR . 1
C9A C 0.1779(3) 0.1192(2) 0.3296(2) 0.0739(19) Uani 0.499(4) 1 d PU . 1
H9A H 0.1529 0.1108 0.3402 0.089 Uiso 0.499(4) 1 d PR . 1
C10A C 0.2139(2) 0.1057(2) 0.3481(2) 0.0639(17) Uani 0.499(4) 1 d PU . 1
C11A C 0.2149(2) 0.0803(2) 0.3824(2) 0.0648(17) Uani 0.499(4) 1 d PU . 1
H11A H 0.1899 0.0713 0.3939 0.078 Uiso 0.499(4) 1 d PR . 1
C1B C 0.2491(3) 0.0613(2) 0.4560(2) 0.0632(14) Uani 0.501(4) 1 d PU . 2
C2B C 0.2495(2) 0.1001(2) 0.4304(2) 0.0641(16) Uani 0.501(4) 1 d PU . 2
C11B C 0.2127(2) 0.1175(3) 0.4175(3) 0.0758(19) Uani 0.501(4) 1 d PU . 2
H11B H 0.1877 0.1065 0.4270 0.091 Uiso 0.501(4) 1 d PR . 2
C10B C 0.2122(2) 0.1492(3) 0.3934(3) 0.0728(19) Uani 0.501(4) 1 d PU . 2
H10B H 0.1875 0.1591 0.3838 0.087 Uiso 0.501(4) 1 d PR . 2
C5B C 0.2483(2) 0.1683(2) 0.3807(2) 0.0659(17) Uani 0.501(4) 1 d PU . 2
C6B C 0.2493(2) 0.2018(2) 0.3546(2) 0.0660(17) Uani 0.501(4) 1 d PU . 2
H6B H 0.2246 0.2126 0.3460 0.079 Uiso 0.501(4) 1 d PR . 2
C7B C 0.2834(2) 0.2179(2) 0.3420(2) 0.0668(18) Uani 0.501(4) 1 d PU . 2
C8B C 0.3217(3) 0.2012(2) 0.3566(3) 0.0754(19) Uani 0.501(4) 1 d PU . 2
H8BA H 0.3470 0.2131 0.3490 0.090 Uiso 0.501(4) 1 d PR . 2
C9B C 0.3214(3) 0.1703(3) 0.3813(2) 0.0741(19) Uani 0.501(4) 1 d PU . 2
H9B H 0.3462 0.1599 0.3901 0.089 Uiso 0.501(4) 1 d PR . 2
C4B C 0.2864(2) 0.1516(2) 0.3944(2) 0.0646(17) Uani 0.501(4) 1 d PU . 2
C3B C 0.2849(2) 0.1176(2) 0.4192(2) 0.0646(16) Uani 0.501(4) 1 d PU . 2
H3BA H 0.3099 0.1061 0.4281 0.078 Uiso 0.501(4) 1 d PR . 2
Cu1 Cu 0.21013(2) 0.0000 0.5000 0.0535(4) Uani 1 4 d SU . .
Cu2 Cu 0.28987(2) 0.0000 0.5000 0.0535(4) Uani 1 4 d SU . .
O1 O 0.14625(18) 0.0000 0.5000 0.100(2) Uani 1 4 d SU . .
H1 H 0.1379 -0.0083 0.4779 0.150 Uiso 0.25 1 calc PR . .
O2 O 0.35400(18) 0.0000 0.5000 0.0979(19) Uani 1 4 d SU . .
H2 H 0.3623 -0.0231 0.5048 0.147 Uiso 0.25 1 calc PR . .
O3A O 0.2166(2) 0.0334(2) 0.4516(2) 0.0648(15) Uani 0.499(4) 1 d PU . .
O4A O 0.2848(2) 0.0340(2) 0.4521(2) 0.0662(15) Uani 0.499(4) 1 d PU . .
O3B O 0.2156(2) 0.0478(2) 0.4656(2) 0.0651(15) Uani 0.501(4) 1 d PU . .
O4B O 0.2832(2) 0.0483(2) 0.4660(2) 0.0657(15) Uani 0.501(4) 1 d PU . .


_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
C12 C13 1.393(5) 5 ?
C12 C13 1.388(5) . ?
C12 C7A 1.508(8) . ?
C13 C12 1.393(5) 9 ?
C13 C7B 1.525(8) 41 ?
C13 H13B 0.9551 . ?
C1A O4A 1.257(11) . ?
C1A O3A 1.246(11) . ?
C1A O4B 1.417(12) . ?
C1A C2A 1.554(11) . ?
C1A O3B 1.469(11) . ?
C2A C11A 1.365(10) . ?
C2A C3A 1.420(10) . ?
C3A C4A 1.365(12) . ?
C3A H3AA 0.9600 . ?
C4A C5A 1.418(11) . ?
C4A H4A 0.9397 . ?
C5A C6A 1.395(10) . ?
C5A C10A 1.448(10) . ?
C6A C7A 1.347(11) . ?
C6A H6A 0.9403 . ?
C7A C8A 1.456(11) . ?
C8A C9A 1.319(10) . ?
C8A H8AA 0.9601 . ?
C9A C10A 1.416(11) . ?
C9A H9A 0.9400 . ?
C10A C11A 1.418(11) . ?
C11A H11A 0.9599 . ?
C1B O3B 1.239(10) . ?
C1B O4B 1.256(10) . ?
C1B O3A 1.427(12) . ?
C1B C2B 1.544(10) . ?
C1B O4A 1.498(11) . ?
C2B C3B 1.362(10) . ?
C2B C11B 1.415(11) . ?
C11B C10B 1.321(12) . ?
C11B H11B 0.9602 . ?
C10B C5B 1.417(11) . ?
C10B H10B 0.9399 . ?
C5B C6B 1.410(10) . ?
C5B C4B 1.452(10) . ?
C6B C7B 1.319(11) . ?
C6B H6B 0.9402 . ?
C7B C8B 1.471(11) . ?
C7B C13 1.525(8) 45 ?
C8B C9B 1.312(10) . ?
C8B H8BA 0.9599 . ?
C9B C4B 1.386(11) . ?
C9B H9B 0.9399 . ?
C4B C3B 1.396(11) . ?
C3B H3BA 0.9600 . ?
Cu1 O3A 1.963(7) 26_556 ?
Cu1 O3A 1.963(7) 4_556 ?
Cu1 O3A 1.963(7) . ?
Cu1 O3A 1.963(7) 27 ?
Cu1 O3B 1.963(7) 26_556 ?
Cu1 O3B 1.963(7) 4_556 ?
Cu1 O3B 1.963(7) . ?
Cu1 O3B 1.963(7) 27 ?
Cu1 O1 2.119(6) . ?
Cu1 Cu2 2.6454(12) . ?
Cu2 O4A 1.954(7) 26_556 ?
Cu2 O4A 1.954(7) 4_556 ?
Cu2 O4A 1.954(7) . ?
Cu2 O4A 1.954(7) 27 ?
Cu2 O4B 1.972(7) 26_556 ?
Cu2 O4B 1.972(7) 4_556 ?
Cu2 O4B 1.972(7) . ?
Cu2 O4B 1.972(7) 27 ?
Cu2 O2 2.128(6) . ?
O1 H1 0.8300 . ?
O2 H2 0.8300 . ?
O3A O3B 0.669(6) . ?
O4A O4B 0.663(6) . ?

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
C13 C12 C13 120.3(4) 5 . ?
C13 C12 C7A 123.4(4) 5 . ?
C13 C12 C7A 116.1(4) . . ?
C12 C13 C12 119.7(4) 9 . ?
C12 C13 C7B 123.6(4) 9 41 ?
C12 C13 C7B 116.6(4) . 41 ?
C12 C13 H13B 123.1 9 . ?
C12 C13 H13B 117.1 . . ?
C7B C13 H13B 0.5 41 . ?
O4A C1A O3A 129.3(8) . . ?
O4A C1A O4B 27.9(4) . . ?
O3A C1A O4B 120.4(7) . . ?
O4A C1A C2A 115.4(7) . . ?
O3A C1A C2A 115.2(7) . . ?
O4B C1A C2A 117.5(7) . . ?
O4A C1A O3B 121.9(7) . . ?
O3A C1A O3B 27.0(4) . . ?
O4B C1A O3B 102.1(7) . . ?
C2A C1A O3B 116.2(7) . . ?
C11A C2A C3A 120.4(7) . . ?
C11A C2A C1A 120.2(7) . . ?
C3A C2A C1A 119.3(7) . . ?
C4A C3A C2A 120.1(7) . . ?
C4A C3A H3AA 119.7 . . ?
C2A C3A H3AA 120.2 . . ?
C3A C4A C5A 120.9(7) . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A H4A 119.2 . . ?
C4A C5A C6A 123.6(7) . . ?
C4A C5A C10A 119.1(7) . . ?
C6A C5A C10A 117.3(7) . . ?
C7A C6A C5A 123.9(7) . . ?
C7A C6A H6A 118.4 . . ?
C5A C6A H6A 117.6 . . ?
C6A C7A C8A 117.4(7) . . ?
C6A C7A C12 121.3(6) . . ?
C8A C7A C12 121.2(6) . . ?
C9A C8A C7A 121.2(8) . . ?
C9A C8A H8AA 119.1 . . ?
C7A C8A H8AA 119.6 . . ?
C8A C9A C10A 121.6(8) . . ?
C8A C9A H9A 119.1 . . ?
C10A C9A H9A 119.2 . . ?
C9A C10A C11A 123.7(7) . . ?
C9A C10A C5A 118.4(7) . . ?
C11A C10A C5A 117.8(7) . . ?
C2A C11A C10A 121.4(7) . . ?
C2A C11A H11A 119.7 . . ?
C10A C11A H11A 118.9 . . ?
O3B C1B O4B 128.2(8) . . ?
O3B C1B O3A 28.0(4) . . ?
O4B C1B O3A 119.0(7) . . ?
O3B C1B C2B 116.7(7) . . ?
O4B C1B C2B 115.0(7) . . ?
O3A C1B C2B 119.5(7) . . ?
O3B C1B O4A 121.0(7) . . ?
O4B C1B O4A 26.0(4) . . ?
O3A C1B O4A 101.4(6) . . ?
C2B C1B O4A 116.8(7) . . ?
C3B C2B C11B 119.1(7) . . ?
C3B C2B C1B 120.9(7) . . ?
C11B C2B C1B 119.9(7) . . ?
C10B C11B C2B 121.3(8) . . ?
C10B C11B H11B 119.3 . . ?
C2B C11B H11B 119.4 . . ?
C11B C10B C5B 121.6(7) . . ?
C11B C10B H10B 119.7 . . ?
C5B C10B H10B 118.7 . . ?
C10B C5B C6B 123.7(7) . . ?
C10B C5B C4B 118.2(7) . . ?
C6B C5B C4B 118.1(7) . . ?
C7B C6B C5B 122.4(7) . . ?
C7B C6B H6B 119.8 . . ?
C5B C6B H6B 117.9 . . ?
C6B C7B C8B 118.9(7) . . ?
C6B C7B C13 120.6(6) . 45 ?
C8B C7B C13 120.5(6) . 45 ?
C9B C8B C7B 119.5(8) . . ?
C9B C8B H8BA 119.7 . . ?
C7B C8B H8BA 120.8 . . ?
C8B C9B C4B 123.6(8) . . ?
C8B C9B H9B 118.2 . . ?
C4B C9B H9B 118.3 . . ?
C9B C4B C3B 125.1(7) . . ?
C9B C4B C5B 117.4(7) . . ?
C3B C4B C5B 117.4(7) . . ?
C2B C3B C4B 122.4(7) . . ?
C2B C3B H3BA 119.3 . . ?
C4B C3B H3BA 118.3 . . ?
O3A Cu1 O3A 68.7(4) 26_556 4_556 ?
O3A Cu1 O3A 109.8(4) 26_556 . ?
O3A Cu1 O3A 167.4(4) 4_556 . ?
O3A Cu1 O3A 167.4(4) 26_556 27 ?
O3A Cu1 O3A 109.8(4) 4_556 27 ?
O3A Cu1 O3A 68.7(4) . 27 ?
O3A Cu1 O3B 19.62(19) 26_556 26_556 ?
O3A Cu1 O3B 88.3(3) 4_556 26_556 ?
O3A Cu1 O3B 90.5(3) . 26_556 ?
O3A Cu1 O3B 157.2(2) 27 26_556 ?
O3A Cu1 O3B 88.3(3) 26_556 4_556 ?
O3A Cu1 O3B 19.62(19) 4_556 4_556 ?
O3A Cu1 O3B 157.2(2) . 4_556 ?
O3A Cu1 O3B 90.5(3) 27 4_556 ?
O3B Cu1 O3B 107.9(4) 26_556 4_556 ?
O3A Cu1 O3B 90.5(3) 26_556 . ?
O3A Cu1 O3B 157.2(2) 4_556 . ?
O3A Cu1 O3B 19.62(19) . . ?
O3A Cu1 O3B 88.3(3) 27 . ?
O3B Cu1 O3B 71.1(4) 26_556 . ?
O3B Cu1 O3B 169.4(4) 4_556 . ?
O3A Cu1 O3B 157.2(2) 26_556 27 ?
O3A Cu1 O3B 90.5(3) 4_556 27 ?
O3A Cu1 O3B 88.3(3) . 27 ?
O3A Cu1 O3B 19.62(19) 27 27 ?
O3B Cu1 O3B 169.4(4) 26_556 27 ?
O3B Cu1 O3B 71.1(4) 4_556 27 ?
O3B Cu1 O3B 107.9(4) . 27 ?
O3A Cu1 O1 96.3(2) 26_556 . ?
O3A Cu1 O1 96.3(2) 4_556 . ?
O3A Cu1 O1 96.3(2) . . ?
O3A Cu1 O1 96.3(2) 27 . ?
O3B Cu1 O1 95.3(2) 26_556 . ?
O3B Cu1 O1 95.3(2) 4_556 . ?
O3B Cu1 O1 95.3(2) . . ?
O3B Cu1 O1 95.3(2) 27 . ?
O3A Cu1 Cu2 83.7(2) 26_556 . ?
O3A Cu1 Cu2 83.7(2) 4_556 . ?
O3A Cu1 Cu2 83.7(2) . . ?
O3A Cu1 Cu2 83.7(2) 27 . ?
O3B Cu1 Cu2 84.7(2) 26_556 . ?
O3B Cu1 Cu2 84.7(2) 4_556 . ?
O3B Cu1 Cu2 84.7(2) . . ?
O3B Cu1 Cu2 84.7(2) 27 . ?
O1 Cu1 Cu2 180.0 . . ?
O4A Cu2 O4A 70.5(4) 26_556 4_556 ?
O4A Cu2 O4A 108.7(4) 26_556 . ?
O4A Cu2 O4A 170.2(5) 4_556 . ?
O4A Cu2 O4A 170.2(5) 26_556 27 ?
O4A Cu2 O4A 108.7(4) 4_556 27 ?
O4A Cu2 O4A 70.5(4) . 27 ?
O4A Cu2 O4B 19.43(18) 26_556 26_556 ?
O4A Cu2 O4B 89.7(3) 4_556 26_556 ?
O4A Cu2 O4B 89.2(3) . 26_556 ?
O4A Cu2 O4B 157.5(2) 27 26_556 ?
O4A Cu2 O4B 89.7(3) 26_556 4_556 ?
O4A Cu2 O4B 19.43(18) 4_556 4_556 ?
O4A Cu2 O4B 157.5(2) . 4_556 ?
O4A Cu2 O4B 89.2(3) 27 4_556 ?
O4B Cu2 O4B 108.7(4) 26_556 4_556 ?
O4A Cu2 O4B 89.2(3) 26_556 . ?
O4A Cu2 O4B 157.5(2) 4_556 . ?
O4A Cu2 O4B 19.43(18) . . ?
O4A Cu2 O4B 89.7(3) 27 . ?
O4B Cu2 O4B 69.8(4) 26_556 . ?
O4B Cu2 O4B 167.1(4) 4_556 . ?
O4A Cu2 O4B 157.5(2) 26_556 27 ?
O4A Cu2 O4B 89.2(3) 4_556 27 ?
O4A Cu2 O4B 89.7(3) . 27 ?
O4A Cu2 O4B 19.43(18) 27 27 ?
O4B Cu2 O4B 167.1(4) 26_556 27 ?
O4B Cu2 O4B 69.8(4) 4_556 27 ?
O4B Cu2 O4B 108.7(4) . 27 ?
O4A Cu2 O2 94.9(2) 26_556 . ?
O4A Cu2 O2 94.9(2) 4_556 . ?
O4A Cu2 O2 94.9(2) . . ?
O4A Cu2 O2 94.9(2) 27 . ?
O4B Cu2 O2 96.4(2) 26_556 . ?
O4B Cu2 O2 96.4(2) 4_556 . ?
O4B Cu2 O2 96.4(2) . . ?
O4B Cu2 O2 96.4(2) 27 . ?
O4A Cu2 Cu1 85.1(2) 26_556 . ?
O4A Cu2 Cu1 85.1(2) 4_556 . ?
O4A Cu2 Cu1 85.1(2) . . ?
O4A Cu2 Cu1 85.1(2) 27 . ?
O4B Cu2 Cu1 83.6(2) 26_556 . ?
O4B Cu2 Cu1 83.6(2) 4_556 . ?
O4B Cu2 Cu1 83.6(2) . . ?
O4B Cu2 Cu1 83.6(2) 27 . ?
O2 Cu2 Cu1 180.0 . . ?
Cu1 O1 H1 109.5 . . ?
Cu2 O2 H2 109.5 . . ?
O3B O3A C1A 95.4(13) . . ?
O3B O3A C1B 60.2(11) . . ?
C1A O3A C1B 35.1(5) . . ?
O3B O3A Cu1 80.2(10) . . ?
C1A O3A Cu1 121.6(6) . . ?
C1B O3A Cu1 111.4(5) . . ?
O4B O4A C1A 89.6(12) . . ?
O4B O4A C1B 56.2(11) . . ?
C1A O4A C1B 33.4(5) . . ?
O4B O4A Cu2 81.8(10) . . ?
C1A O4A Cu2 120.2(6) . . ?
C1B O4A Cu2 110.3(5) . . ?
O3A O3B C1B 91.8(12) . . ?
O3A O3B C1A 57.6(11) . . ?
C1B O3B C1A 34.2(5) . . ?
O3A O3B Cu1 80.2(10) . . ?
C1B O3B Cu1 121.5(6) . . ?
C1A O3B Cu1 109.9(5) . . ?
O4A O4B C1B 97.8(13) . . ?
O4A O4B C1A 62.5(11) . . ?
C1B O4B C1A 35.3(5) . . ?
O4A O4B Cu2 78.8(10) . . ?
C1B O4B Cu2 122.0(6) . . ?
C1A O4B Cu2 110.7(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.05
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.495
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.098

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 -0.017 -0.046 -0.020 24194 4202 ' '
_platon_squeeze_details          ?

