# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_ap
_database_code_depnum_ccdc_archive 'CCDC 1582889'
_audit_update_record             
;
2017-10-30 deposited with the CCDC.
2017-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H16 Cu2 O10'
_chemical_formula_weight         615.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   Fm-3m

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

_cell_length_a                   39.8231(14)
_cell_length_b                   39.8231(14)
_cell_length_c                   39.8231(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     63155(4)
_cell_formula_units_Z            48
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    39677
_cell_measurement_theta_min      1
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.777
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             14880
_exptl_absorpt_coefficient_mu    0.836
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8991
_exptl_absorpt_correction_T_max  0.9286
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      120(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 APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39677
_diffrn_reflns_av_R_equivalents  0.0839
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.70
_diffrn_reflns_theta_max         25.01
_reflns_number_total             2759
_reflns_number_gt                1844
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)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         2759
_refine_ls_number_parameters     118
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1098
_refine_ls_R_factor_gt           0.0783
_refine_ls_wR_factor_ref         0.2296
_refine_ls_wR_factor_gt          0.2182
_refine_ls_goodness_of_fit_ref   1.426
_refine_ls_restrained_S_all      1.445
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001

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 0.5000 0.640666(18) 0.359334(18) 0.0733(5) Uani 1 4 d S . .
Cu2 Cu 0.5000 0.68764(2) 0.31236(2) 0.0774(5) Uani 1 4 d S . .
O1 O 0.46518(8) 0.62015(9) 0.33174(9) 0.0934(11) Uani 1 1 d . . .
O2 O 0.46559(8) 0.65968(10) 0.29126(9) 0.0978(12) Uani 1 1 d . . .
O1W O 0.5000 0.72553(12) 0.27447(12) 0.171(4) Uani 1 4 d S . .
O2W O 0.5000 0.60275(13) 0.39725(13) 0.173(5) Uani 1 4 d S . .
C1 C 0.4239(4) 0.6191(4) 0.29033(17) 0.083(4) Uani 0.50 1 d PG A .
C2 C 0.4142(3) 0.6305(3) 0.25842(18) 0.154(9) Uani 0.50 1 d PG A .
H2A H 0.4216 0.6518 0.2498 0.185 Uiso 0.50 1 d PR . .
C3 C 0.3922(2) 0.6076(2) 0.23875(11) 0.133(4) Uani 1 2 d SG . .
C4 C 0.3797(3) 0.5807(2) 0.25114(15) 0.088(4) Uani 0.50 1 d PG A 1
H4A H 0.3637 0.5681 0.2384 0.106 Uiso 0.50 1 d PR A 1
C5 C 0.3894(4) 0.5694(3) 0.28306(17) 0.066(3) Uani 0.50 1 d PG A 1
C6 C 0.4115(4) 0.5876(4) 0.30261(13) 0.089(2) Uani 1 2 d SG . .
H6A H 0.4184 0.5804 0.3242 0.106 Uiso 1 2 d SR A .
C7 C 0.3837(2) 0.6165(2) 0.20221(15) 0.149(6) Uani 0.50 2 d SPGD A .
C8 C 0.4086(2) 0.6288(3) 0.1807(2) 0.218(13) Uani 0.25 1 d PGD . .
H8A H 0.4311 0.6333 0.1879 0.261 Uiso 0.25 1 d PR A .
C9 C 0.3979(3) 0.6336(4) 0.1480(3) 0.31(2) Uani 0.25 1 d PGD . .
H9A H 0.4144 0.6432 0.1332 0.371 Uiso 0.25 1 d PR . .
C12 C 0.3508(2) 0.6129(3) 0.19080(19) 0.116(4) Uani 0.25 1 d PGDU . .
H12A H 0.3328 0.6090 0.2063 0.139 Uiso 0.25 1 d PR A .
C10 C 0.36679(17) 0.6268(4) 0.13321(17) 0.248(16) Uani 0.50 2 d SPGD . .
C11 C 0.3446(3) 0.6144(4) 0.15567(17) 0.136(10) Uani 0.50 2 d SPGD . .
C16 C 0.3115(3) 0.6078(4) 0.1480(4) 0.116(4) Uani 0.25 1 d PGDU . 2
H16A H 0.2964 0.5996 0.1652 0.139 Uiso 0.25 1 d PR . 2
C15 C 0.3005(2) 0.6136(6) 0.1143(4) 0.149(6) Uani 0.50 2 d SPGD . 2
C14 C 0.3227(3) 0.6261(6) 0.0915(3) 0.218(13) Uani 0.25 1 d PGD . 2
H14A H 0.3150 0.6302 0.0692 0.261 Uiso 0.25 1 d PR . 2
C13 C 0.3558(3) 0.6327(5) 0.10018(11) 0.31(2) Uani 0.25 1 d PGD . 2
H13A H 0.3710 0.6411 0.0837 0.371 Uiso 0.25 1 d PR . 2
C17 C 0.45522(13) 0.63273(15) 0.30471(15) 0.0895(16) 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 1.949(3) 114_566 ?
Cu1 O1 1.949(3) . ?
Cu1 O1 1.949(3) 19_666 ?
Cu1 O1 1.949(3) 100_655 ?
Cu1 O2W 2.136(7) . ?
Cu1 Cu2 2.6456(15) . ?
Cu2 O2 1.955(3) 114_566 ?
Cu2 O2 1.955(3) . ?
Cu2 O2 1.955(3) 19_666 ?
Cu2 O2 1.955(3) 100_655 ?
Cu2 O1W 2.134(7) . ?
O1 C17 1.252(5) . ?
O2 C17 1.269(6) . ?
C1 C5 0.521(4) 109_665 ?
C1 C2 1.403(2) . ?
C1 C6 1.437(3) . ?
C1 C17 1.475(15) . ?
C1 C4 1.572(4) 109_665 ?
C2 C4 0.539(8) 109_665 ?
C2 C5 1.420(4) 109_665 ?
C2 C3 1.489(3) . ?
C2 H2A 0.9616 . ?
C3 C4 1.29(2) 109_665 ?
C3 C4 1.278(2) . ?
C3 C2 1.48(2) 109_665 ?
C3 C7 1.536(3) . ?
C3 C15 1.60(2) 34_655 ?
C4 C2 0.539(8) 109_665 ?
C4 C5 1.403(2) . ?
C4 C1 1.572(8) 109_665 ?
C4 H4A 0.9594 . ?
C5 C1 0.521(15) 109_665 ?
C5 C6 1.380(2) . ?
C5 C2 1.420(3) 109_665 ?
C5 C17 1.574(14) 109_665 ?
C6 C5 1.42(3) 109_665 ?
C6 C1 1.39(3) 109_665 ?
C6 H6A 0.9463 . ?
C7 C15 0.18(3) 34_655 ?
C7 C12 1.384(16) 109_665 ?
C7 C12 1.392(2) . ?
C7 C8 1.400(3) . ?
C7 C16 1.407(17) 34_655 ?
C7 C8 1.409(16) 109_665 ?
C7 C16 1.416(18) 166 ?
C7 C14 1.45(2) 166 ?
C7 C14 1.46(2) 34_655 ?
C8 C14 0.17(3) 166 ?
C8 C16 1.05(3) 34_655 ?
C8 C12 1.246(2) 109_665 ?
C8 C15 1.30(3) 34_655 ?
C8 C9 1.383(2) . ?
C8 C13 1.503(12) 166 ?
C8 C11 1.731(14) 34_655 ?
C8 C14 2.03(2) 34_655 ?
C8 H8A 0.9597 . ?
C9 C13 0.173(18) 166 ?
C9 C13 0.74(2) 55_564 ?
C9 C9 0.81(3) 139_554 ?
C9 C10 1.15(2) 34_655 ?
C9 C11 1.05(2) 34_655 ?
C9 C14 1.279(19) 166 ?
C9 C10 1.399(9) . ?
C9 C10 1.498(12) 55_564 ?
C9 C9 1.78(2) 109_665 ?
C9 C13 1.81(2) 34_655 ?
C9 C16 1.73(2) 34_655 ?
C9 H9A 0.9597 . ?
C12 C16 0.23(3) 166 ?
C12 C8 1.246(2) 109_665 ?
C12 C14 1.36(2) 34_655 ?
C12 C11 1.422(8) . ?
C12 C15 1.46(4) 34_655 ?
C12 C9 1.865(4) 109_665 ?
C12 H12A 0.9593 . ?
C10 C10 0.36(3) 55_564 ?
C10 C10 0.36(3) 34_655 ?
C10 C9 1.15(2) 55_564 ?
C10 C13 1.148(13) 139_554 ?
C10 C13 1.148(13) 34_655 ?
C10 C9 1.15(2) 109_665 ?
C10 C9 1.399(12) 166 ?
C10 C11 1.351(4) . ?
C10 C13 1.405(6) . ?
C10 C13 1.405(10) 166 ?
C10 C13 1.486(12) 109_665 ?
C11 C9 1.042(17) 109_665 ?
C11 C9 1.048(17) 55_564 ?
C11 C13 1.161(10) 34_655 ?
C11 C13 1.165(10) 139_554 ?
C11 C16 1.37(3) 166 ?
C11 C16 1.3804 . ?
C11 C12 1.43(2) 166 ?
C11 C14 1.71(3) 34_655 ?
C11 C10 1.63(2) 34_655 ?
C11 C8 1.718(13) 109_665 ?
C16 C12 0.23(3) 166 ?
C16 C8 1.05(2) 55_564 ?
C16 C14 1.176(12) 139_554 ?
C16 C15 1.4297 . ?
C16 C7 1.41(3) 55_564 ?
C16 C9 1.729(18) 55_564 ?
C16 C13 1.893(4) 139_554 ?
C16 H16A 0.9671 . ?
C15 C7 0.18(3) 55_564 ?
C15 C8 1.30(3) 55_564 ?
C15 C14 1.33(2) 139_554 ?
C15 C8 1.33(2) 166 ?
C15 C12 1.43(2) 166 ?
C15 C14 1.3612 . ?
C15 C12 1.46(3) 55_564 ?
C15 C16 1.46(3) 139_554 ?
C15 C3 1.603(19) 55_564 ?
C14 C8 0.17(3) 166 ?
C14 C16 1.176(8) 139_554 ?
C14 C9 1.279(15) 166 ?
C14 C12 1.36(3) 55_564 ?
C14 C13 1.3900 . ?
C14 C7 1.46(2) 55_564 ?
C14 C11 1.715(19) 55_564 ?
C14 C14 1.95(3) 139_554 ?
C14 C13 1.95(3) 109_665 ?
C14 C9 1.99(2) 34_655 ?
C14 C8 2.03(2) 55_564 ?
C14 H14A 0.9506 . ?
C13 C9 0.173(19) 166 ?
C13 C13 0.65(3) 109_665 ?
C13 C9 0.74(2) 34_655 ?
C13 C10 1.148(17) 55_564 ?
C13 C11 1.161(10) 55_564 ?
C13 C8 1.503(16) 166 ?
C13 C10 1.486(13) 34_655 ?
C13 C9 1.81(2) 55_564 ?
C13 C13 1.83(2) 139_554 ?
C13 C16 1.893(5) 139_554 ?
C13 H13A 0.9534 . ?
C17 C5 1.574(18) 109_665 ?

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 88.1(2) 114_566 . ?
O1 Cu1 O1 90.7(2) 114_566 19_666 ?
O1 Cu1 O1 168.3(2) . 19_666 ?
O1 Cu1 O1 168.3(2) 114_566 100_655 ?
O1 Cu1 O1 90.7(2) . 100_655 ?
O1 Cu1 O1 88.1(2) 19_666 100_655 ?
O1 Cu1 O2W 95.87(11) 114_566 . ?
O1 Cu1 O2W 95.87(11) . . ?
O1 Cu1 O2W 95.87(11) 19_666 . ?
O1 Cu1 O2W 95.87(11) 100_655 . ?
O1 Cu1 Cu2 84.13(11) 114_566 . ?
O1 Cu1 Cu2 84.13(11) . . ?
O1 Cu1 Cu2 84.13(11) 19_666 . ?
O1 Cu1 Cu2 84.13(11) 100_655 . ?
O2W Cu1 Cu2 180.0(2) . . ?
O2 Cu2 O2 89.9(2) 114_566 . ?
O2 Cu2 O2 89.0(2) 114_566 19_666 ?
O2 Cu2 O2 168.7(2) . 19_666 ?
O2 Cu2 O2 168.7(2) 114_566 100_655 ?
O2 Cu2 O2 89.0(2) . 100_655 ?
O2 Cu2 O2 89.9(2) 19_666 100_655 ?
O2 Cu2 O1W 95.67(11) 114_566 . ?
O2 Cu2 O1W 95.67(11) . . ?
O2 Cu2 O1W 95.67(11) 19_666 . ?
O2 Cu2 O1W 95.67(11) 100_655 . ?
O2 Cu2 Cu1 84.33(11) 114_566 . ?
O2 Cu2 Cu1 84.33(11) . . ?
O2 Cu2 Cu1 84.33(11) 19_666 . ?
O2 Cu2 Cu1 84.33(11) 100_655 . ?
O1W Cu2 Cu1 180.00(19) . . ?
C17 O1 Cu1 122.9(3) . . ?
C17 O2 Cu2 121.9(3) . . ?
C5 C1 C2 81.2(2) 109_665 . ?
C5 C1 C6 78(3) 109_665 . ?
C2 C1 C6 119.7 . . ?
C5 C1 C17 91(3) 109_665 . ?
C2 C1 C17 117.7(7) . . ?
C6 C1 C17 118.7(7) . . ?
C5 C1 C4 61.73(15) 109_665 109_665 ?
C2 C1 C4 19.8(3) . 109_665 ?
C6 C1 C4 108.8(9) . 109_665 ?
C17 C1 C4 118.3(15) . 109_665 ?
C4 C2 C1 98.1(2) 109_665 . ?
C4 C2 C5 77.2(4) 109_665 109_665 ?
C1 C2 C5 21.26(12) . 109_665 ?
C4 C2 C3 58(2) 109_665 . ?
C1 C2 C3 116.2 . . ?
C5 C2 C3 107.1(13) 109_665 . ?
C4 C2 H2A 111.1 109_665 . ?
C1 C2 H2A 121.7 . . ?
C5 C2 H2A 126.8 109_665 . ?
C3 C2 H2A 122.1 . . ?
C4 C3 C4 120.3(6) 109_665 . ?
C4 C3 C2 20.83(14) 109_665 . ?
C4 C3 C2 122.6 . . ?
C4 C3 C2 122.6(2) 109_665 109_665 ?
C4 C3 C2 21.0(2) . 109_665 ?
C2 C3 C2 116.2(6) . 109_665 ?
C4 C3 C7 117.2(6) 109_665 . ?
C4 C3 C7 118.3 . . ?
C2 C3 C7 119.1 . . ?
C2 C3 C7 120.2(5) 109_665 . ?
C4 C3 C15 115.4(15) 109_665 34_655 ?
C4 C3 C15 117.4(8) . 34_655 ?
C2 C3 C15 119.8(9) . 34_655 ?
C2 C3 C15 121.8(14) 109_665 34_655 ?
C7 C3 C15 6.0(11) . 34_655 ?
C2 C4 C3 101(2) 109_665 . ?
C2 C4 C5 80.8 109_665 . ?
C3 C4 C5 120.9 . . ?
C2 C4 C1 62.0(5) 109_665 109_665 ?
C3 C4 C1 118.0(13) . 109_665 ?
C5 C4 C1 19.1(5) . 109_665 ?
C2 C4 H4A 88.6 109_665 . ?
C3 C4 H4A 119.5 . . ?
C5 C4 H4A 119.6 . . ?
C1 C4 H4A 118.9 109_665 . ?
C1 C5 C6 80(4) 109_665 . ?
C1 C5 C4 99.2(9) 109_665 . ?
C6 C5 C4 121.1 . . ?
C1 C5 C2 77.5(12) 109_665 109_665 ?
C6 C5 C2 120.2(10) . 109_665 ?
C4 C5 C2 22.0(3) . 109_665 ?
C1 C5 C17 70(3) 109_665 109_665 ?
C6 C5 C17 112.0(7) . 109_665 ?
C4 C5 C17 122.9(7) . 109_665 ?
C2 C5 C17 110.6(15) 109_665 109_665 ?
C5 C6 C5 111.8(8) 109_665 . ?
C5 C6 C1 21.0(3) 109_665 . ?
C5 C6 C1 119.2 . . ?
C5 C6 C1 119.3(4) 109_665 109_665 ?
C5 C6 C1 21.7(7) . 109_665 ?
C1 C6 C1 118.0(7) . 109_665 ?
C5 C6 H6A 122.3 109_665 . ?
C5 C6 H6A 122.7 . . ?
C1 C6 H6A 118.2 . . ?
C1 C6 H6A 118.4 109_665 . ?
C15 C7 C12 102(5) 34_655 109_665 ?
C15 C7 C12 109(10) 34_655 . ?
C12 C7 C12 94.8(6) 109_665 . ?
C15 C7 C8 51(7) 34_655 . ?
C12 C7 C8 53.2(4) 109_665 . ?
C12 C7 C8 120.2 . . ?
C15 C7 C16 94(6) 34_655 34_655 ?
C12 C7 C16 9.3(14) 109_665 34_655 ?
C12 C7 C16 101.2(13) . 34_655 ?
C8 C7 C16 44.0(14) . 34_655 ?
C15 C7 C8 59(10) 34_655 109_665 ?
C12 C7 C8 120.1(3) 109_665 109_665 ?
C12 C7 C8 52.9(3) . 109_665 ?
C8 C7 C8 97.1(6) . 109_665 ?
C16 C7 C8 118.8(8) 34_655 109_665 ?
C15 C7 C16 101(10) 34_655 166 ?
C12 C7 C16 101.1(11) 109_665 166 ?
C12 C7 C16 9.2(11) . 166 ?
C8 C7 C16 118.8(8) . 166 ?
C16 C7 C16 107(2) 34_655 166 ?
C8 C7 C16 43.7(11) 109_665 166 ?
C15 C7 C14 45(7) 34_655 166 ?
C12 C7 C14 57.5(15) 109_665 166 ?
C12 C7 C14 116.4(4) . 166 ?
C8 C7 C14 6.6(12) . 166 ?
C16 C7 C14 48.5(5) 34_655 166 ?
C8 C7 C14 90.6(12) 109_665 166 ?
C16 C7 C14 114.1(10) 166 166 ?
C15 C7 C14 53(10) 34_655 34_655 ?
C12 C7 C14 116.5(8) 109_665 34_655 ?
C12 C7 C14 57.1(11) . 34_655 ?
C8 C7 C14 90.6(9) . 34_655 ?
C16 C7 C14 114.2(13) 34_655 34_655 ?
C8 C7 C14 6.6(9) 109_665 34_655 ?
C16 C7 C14 48.3(8) 166 34_655 ?
C14 C7 C14 84.1(18) 166 34_655 ?
C15 C7 C3 109(8) 34_655 . ?
C12 C7 C3 120.5(4) 109_665 . ?
C12 C7 C3 119.5 . . ?
C8 C7 C3 120.3 . . ?
C16 C7 C3 121.3(8) 34_655 . ?
C8 C7 C3 119.3(4) 109_665 . ?
C16 C7 C3 120.2(8) 166 . ?
C14 C7 C3 123.8(4) 166 . ?
C14 C7 C3 122.9(7) 34_655 . ?
C14 C8 C16 133(7) 166 34_655 ?
C14 C8 C12 131(6) 166 109_665 ?
C16 C8 C12 5.9(15) 34_655 109_665 ?
C14 C8 C15 99(8) 166 34_655 ?
C16 C8 C15 74(2) 34_655 34_655 ?
C12 C8 C15 68.5(12) 109_665 34_655 ?
C14 C8 C9 50(10) 166 . ?
C16 C8 C9 89.4(10) 34_655 . ?
C12 C8 C9 90.21(12) 109_665 . ?
C15 C8 C9 113.4(14) 34_655 . ?
C14 C8 C7 104(9) 166 . ?
C16 C8 C7 68.3(15) 34_655 . ?
C12 C8 C7 62.7(8) 109_665 . ?
C15 C8 C7 6.1(8) 34_655 . ?
C9 C8 C7 114.1 . . ?
C14 C8 C13 47(9) 166 166 ?
C16 C8 C13 94.0(13) 34_655 166 ?
C12 C8 C13 95.0(10) 109_665 166 ?
C15 C8 C13 116.5(11) 34_655 166 ?
C9 C8 C13 5.0(8) . 166 ?
C7 C8 C13 117.6(6) . 166 ?
C14 C8 C11 86(9) 166 34_655 ?
C16 C8 C11 52.9(9) 34_655 34_655 ?
C12 C8 C11 54.7(9) 109_665 34_655 ?
C15 C8 C11 105(2) 34_655 34_655 ?
C9 C8 C11 37.3(7) . 34_655 ?
C7 C8 C11 101.4(10) . 34_655 ?
C13 C8 C11 41.5(6) 166 34_655 ?
C14 C8 C14 59(8) 166 34_655 ?
C16 C8 C14 97(2) 34_655 34_655 ?
C12 C8 C14 91.8(11) 109_665 34_655 ?
C15 C8 C14 41.3(7) 34_655 34_655 ?
C9 C8 C14 80.3(7) . 34_655 ?
C7 C8 C14 45.9(7) . 34_655 ?
C13 C8 C14 81.6(6) 166 34_655 ?
C11 C8 C14 93.1(14) 34_655 34_655 ?
C14 C8 H8A 111.2 166 . ?
C16 C8 H8A 110.9 34_655 . ?
C12 C8 H8A 115.1 109_665 . ?
C15 C8 H8A 123.2 34_655 . ?
C9 C8 H8A 123.0 . . ?
C7 C8 H8A 123.0 . . ?
C13 C8 H8A 119.3 166 . ?
C11 C8 H8A 123.7 34_655 . ?
C14 C8 H8A 142.2 34_655 . ?
C13 C9 C13 50(8) 166 55_564 ?
C13 C9 C9 62(10) 166 139_554 ?
C13 C9 C9 12(2) 55_564 139_554 ?
C13 C9 C10 86(4) 166 34_655 ?
C13 C9 C10 71.1(13) 55_564 34_655 ?
C9 C9 C10 69.4(8) 139_554 34_655 ?
C13 C9 C11 129(9) 166 34_655 ?
C13 C9 C11 78.8(14) 55_564 34_655 ?
C9 C9 C11 66.9(12) 139_554 34_655 ?
C10 C9 C11 75.8(13) 34_655 34_655 ?
C13 C9 C14 127(7) 166 166 ?
C13 C9 C14 148(3) 55_564 166 ?
C9 C9 C14 144.3(15) 139_554 166 ?
C10 C9 C14 138.4(12) 34_655 166 ?
C11 C9 C14 95(2) 34_655 166 ?
C13 C9 C8 131(6) 166 . ?
C13 C9 C8 144.9(18) 55_564 . ?
C9 C9 C8 139.8 139_554 . ?
C10 C9 C8 138.0(8) 34_655 . ?
C11 C9 C8 89.7(9) 34_655 . ?
C14 C9 C8 5.9(17) 166 . ?
C13 C9 C10 89(5) 166 . ?
C13 C9 C10 81.7(12) 55_564 . ?
C9 C9 C10 80.8(8) 139_554 . ?
C10 C9 C10 11.6(10) 34_655 . ?
C11 C9 C10 82.2(17) 34_655 . ?
C14 C9 C10 129.2(15) 166 . ?
C8 C9 C10 129.9(6) . . ?
C13 C9 C10 82(4) 166 55_564 ?
C13 C9 C10 68.3(14) 55_564 55_564 ?
C9 C9 C10 67.1(7) 139_554 55_564 ?
C10 C9 C10 3.4(2) 34_655 55_564 ?
C11 C9 C10 77.3(12) 34_655 55_564 ?
C14 C9 C10 141.6(11) 166 55_564 ?
C8 C9 C10 141.3(7) . 55_564 ?
C10 C9 C10 13.7(10) . 55_564 ?
C13 C9 C9 99(9) 166 109_665 ?
C13 C9 C9 118.1(17) 55_564 109_665 ?
C9 C9 C9 120.0 139_554 109_665 ?
C10 C9 C9 51.9(8) 34_655 109_665 ?
C11 C9 C9 105.1(15) 34_655 109_665 ?
C14 C9 C9 93.9(13) 166 109_665 ?
C8 C9 C9 96.8 . 109_665 ?
C10 C9 C9 40.2(8) . 109_665 ?
C10 C9 C9 53.6(7) 55_564 109_665 ?
C13 C9 C13 94(8) 166 34_655 ?
C13 C9 C13 114.6(15) 55_564 34_655 ?
C9 C9 C13 117.4(7) 139_554 34_655 ?
C10 C9 C13 50.9(10) 34_655 34_655 ?
C11 C9 C13 108.9(18) 34_655 34_655 ?
C14 C9 C13 97.2(19) 166 34_655 ?
C8 C9 C13 100.5(6) . 34_655 ?
C10 C9 C13 39.3(4) . 34_655 ?
C10 C9 C13 52.3(10) 55_564 34_655 ?
C9 C9 C13 5.4(5) 109_665 34_655 ?
C13 C9 C16 161(6) 166 34_655 ?
C13 C9 C16 126(2) 55_564 34_655 ?
C9 C9 C16 115.3(4) 139_554 34_655 ?
C10 C9 C16 111.7(17) 34_655 34_655 ?
C11 C9 C16 53.0(10) 34_655 34_655 ?
C14 C9 C16 42.9(9) 166 34_655 ?
C8 C9 C16 37.5(8) . 34_655 ?
C10 C9 C16 109.9(15) . 34_655 ?
C10 C9 C16 114.8(16) 55_564 34_655 ?
C9 C9 C16 98.1(10) 109_665 34_655 ?
C13 C9 C16 103.4(10) 34_655 34_655 ?
C13 C9 H9A 41.6 166 . ?
C13 C9 H9A 37.2 55_564 . ?
C9 C9 H9A 44.4 139_554 . ?
C10 C9 H9A 106.1 34_655 . ?
C11 C9 H9A 99.2 34_655 . ?
C14 C9 H9A 115.4 166 . ?
C8 C9 H9A 115.1 . . ?
C10 C9 H9A 115.1 . . ?
C10 C9 H9A 103.0 55_564 . ?
C9 C9 H9A 139.8 109_665 . ?
C13 C9 H9A 134.4 34_655 . ?
C16 C9 H9A 122.1 34_655 . ?
C16 C12 C8 29(3) 166 109_665 ?
C16 C12 C14 31(4) 166 34_655 ?
C8 C12 C14 5.5(8) 109_665 34_655 ?
C16 C12 C11 72(6) 166 . ?
C8 C12 C11 79.8(7) 109_665 . ?
C14 C12 C11 75.9(14) 34_655 . ?
C16 C12 C7 92(4) 166 . ?
C8 C12 C7 64.3(8) 109_665 . ?
C14 C12 C7 63.9(13) 34_655 . ?
C11 C12 C7 118.7(5) . . ?
C16 C12 C15 86(3) 166 34_655 ?
C8 C12 C15 58.1(9) 109_665 34_655 ?
C14 C12 C15 57.5(14) 34_655 34_655 ?
C11 C12 C15 113.7(13) . 34_655 ?
C7 C12 C15 6.6(9) . 34_655 ?
C16 C12 C9 50(5) 166 109_665 ?
C8 C12 C9 47.86(5) 109_665 109_665 ?
C14 C12 C9 43.3(11) 34_655 109_665 ?
C11 C12 C9 33.7(7) . 109_665 ?
C7 C12 C9 90.6(6) . 109_665 ?
C15 C12 C9 84.5(11) 34_655 109_665 ?
C16 C12 H12A 105.5 166 . ?
C8 C12 H12A 125.8 109_665 . ?
C14 C12 H12A 131.0 34_655 . ?
C11 C12 H12A 120.8 . . ?
C7 C12 H12A 120.5 . . ?
C15 C12 H12A 125.3 34_655 . ?
C9 C12 H12A 143.2 109_665 . ?
C10 C10 C10 60.0 55_564 34_655 ?
C10 C10 C9 128.1(8) 55_564 55_564 ?
C10 C10 C9 165.7(8) 34_655 55_564 ?
C10 C10 C13 129.9(10) 55_564 139_554 ?
C10 C10 C13 157.3(8) 34_655 139_554 ?
C9 C10 C13 8.6(8) 55_564 139_554 ?
C10 C10 C13 157.3(8) 55_564 34_655 ?
C10 C10 C13 129.9(12) 34_655 34_655 ?
C9 C10 C13 37.8(18) 55_564 34_655 ?
C13 C10 C13 33(2) 139_554 34_655 ?
C10 C10 C9 165.7(7) 55_564 109_665 ?
C10 C10 C9 128.1(7) 34_655 109_665 ?
C9 C10 C9 41.2(16) 55_564 109_665 ?
C13 C10 C9 37.8(16) 139_554 109_665 ?
C13 C10 C9 8.6(8) 34_655 109_665 ?
C10 C10 C9 40.2(9) 55_564 166 ?
C10 C10 C9 99.2(8) 34_655 166 ?
C9 C10 C9 87.9(14) 55_564 166 ?
C13 C10 C9 90.2(9) 139_554 166 ?
C13 C10 C9 121.6(19) 34_655 166 ?
C9 C10 C9 127.8(11) 109_665 166 ?
C10 C10 C11 136.7(6) 55_564 . ?
C10 C10 C11 136.2(5) 34_655 . ?
C9 C10 C11 48.8(9) 55_564 . ?
C13 C10 C11 54.8(7) 139_554 . ?
C13 C10 C11 54.6(8) 34_655 . ?
C9 C10 C11 48.5(10) 109_665 . ?
C9 C10 C11 112.5(6) 166 . ?
C10 C10 C13 38.8(6) 55_564 . ?
C10 C10 C13 95.9(5) 34_655 . ?
C9 C10 C13 89.8(10) 55_564 . ?
C13 C10 C13 91.0(10) 139_554 . ?
C13 C10 C13 121.0(14) 34_655 . ?
C9 C10 C13 128.1(10) 109_665 . ?
C9 C10 C13 7.1(8) 166 . ?
C11 C10 C13 118.50(14) . . ?
C10 C10 C9 99.2(8) 55_564 . ?
C10 C10 C9 40.2(8) 34_655 . ?
C9 C10 C9 127.8(12) 55_564 . ?
C13 C10 C9 121.6(18) 139_554 . ?
C13 C10 C9 90.2(9) 34_655 . ?
C9 C10 C9 87.9(12) 109_665 . ?
C9 C10 C9 135.0(14) 166 . ?
C11 C10 C9 111.9(9) . . ?
C13 C10 C9 129.5(9) . . ?
C10 C10 C13 95.9(4) 55_564 166 ?
C10 C10 C13 38.8(6) 34_655 166 ?
C9 C10 C13 128.1(8) 55_564 166 ?
C13 C10 C13 121.0(6) 139_554 166 ?
C13 C10 C13 91.0(17) 34_655 166 ?
C9 C10 C13 89.8(10) 109_665 166 ?
C9 C10 C13 129.5(7) 166 166 ?
C11 C10 C13 117.8(3) . 166 ?
C13 C10 C13 123.7(2) . 166 ?
C9 C10 C13 7.1(7) . 166 ?
C10 C10 C13 17.3(5) 55_564 109_665 ?
C10 C10 C13 70.2(10) 34_655 109_665 ?
C9 C10 C13 114.8(9) 55_564 109_665 ?
C13 C10 C13 114.8(4) 139_554 109_665 ?
C13 C10 C13 140.0(11) 34_655 109_665 ?
C9 C10 C13 148.5(12) 109_665 109_665 ?
C9 C10 C13 29.7(9) 166 109_665 ?
C11 C10 C13 140.0(8) . 109_665 ?
C13 C10 C13 25.7(11) . 109_665 ?
C9 C10 C13 105.6(15) . 109_665 ?
C13 C10 C13 100.7(10) 166 109_665 ?
C9 C11 C9 45.4(14) 109_665 55_564 ?
C9 C11 C13 6.5(11) 109_665 34_655 ?
C9 C11 C13 38.9(12) 55_564 34_655 ?
C9 C11 C13 38.8(11) 109_665 139_554 ?
C9 C11 C13 6.6(11) 55_564 139_554 ?
C13 C11 C13 32.3(18) 34_655 139_554 ?
C9 C11 C16 90.7(7) 109_665 166 ?
C9 C11 C16 130.6(11) 55_564 166 ?
C13 C11 C16 96.6(13) 34_655 166 ?
C13 C11 C16 125.2(9) 139_554 166 ?
C9 C11 C10 55.5(11) 109_665 . ?
C9 C11 C10 55.5(11) 55_564 . ?
C13 C11 C10 53.8(8) 34_655 . ?
C13 C11 C10 53.7(8) 139_554 . ?
C16 C11 C10 124.3(9) 166 . ?
C9 C11 C16 129.8(13) 109_665 . ?
C9 C11 C16 89.7(10) 55_564 . ?
C13 C11 C16 124.4(18) 34_655 . ?
C13 C11 C16 95.72(18) 139_554 . ?
C16 C11 C16 112.5(8) 166 . ?
C10 C11 C16 123.2(2) . . ?
C9 C11 C12 97.2(9) 109_665 . ?
C9 C11 C12 139.0(15) 55_564 . ?
C13 C11 C12 103.4(15) 34_655 . ?
C13 C11 C12 133.3(14) 139_554 . ?
C16 C11 C12 9.1(12) 166 . ?
C10 C11 C12 123.6(8) . . ?
C16 C11 C12 112.1(7) . . ?
C9 C11 C12 138.1(15) 109_665 166 ?
C9 C11 C12 96.1(14) 55_564 166 ?
C13 C11 C12 132.4(19) 34_655 166 ?
C13 C11 C12 102.4(9) 139_554 166 ?
C16 C11 C12 112.1(5) 166 166 ?
C10 C11 C12 122.6(9) . 166 ?
C16 C11 C12 9.0(11) . 166 ?
C12 C11 C12 110.3(8) . 166 ?
C9 C11 C14 48.0(6) 109_665 34_655 ?
C9 C11 C14 88.8(9) 55_564 34_655 ?
C13 C11 C14 53.7(7) 34_655 34_655 ?
C13 C11 C14 82.8(11) 139_554 34_655 ?
C16 C11 C14 43.1(7) 166 34_655 ?
C10 C11 C14 94.8(8) . 34_655 ?
C16 C11 C14 131.4(14) . 34_655 ?
C12 C11 C14 50.5(10) . 34_655 ?
C12 C11 C14 137.5(15) 166 34_655 ?
C9 C11 C10 58.3(10) 109_665 34_655 ?
C9 C11 C10 63.8(6) 55_564 34_655 ?
C13 C11 C10 57.6(7) 34_655 34_655 ?
C13 C11 C10 61.6(4) 139_554 34_655 ?
C16 C11 C10 117.6(11) 166 34_655 ?
C10 C11 C10 8.8(6) . 34_655 ?
C16 C11 C10 129.3(4) . 34_655 ?
C12 C11 C10 116.0(11) . 34_655 ?
C12 C11 C10 127.3(9) 166 34_655 ?
C14 C11 C10 92.6(10) 34_655 34_655 ?
C9 C11 C8 53.6(6) 109_665 109_665 ?
C9 C11 C8 93.5(14) 55_564 109_665 ?
C13 C11 C8 59.2(12) 34_655 109_665 ?
C13 C11 C8 87.7(12) 139_554 109_665 ?
C16 C11 C8 37.8(6) 166 109_665 ?
C10 C11 C8 100.1(9) . 109_665 ?
C16 C11 C8 128.1(10) . 109_665 ?
C12 C11 C8 45.6(4) . 109_665 ?
C12 C11 C8 133.5(9) 166 109_665 ?
C14 C11 C8 5.7(8) 34_655 109_665 ?
C10 C11 C8 97.7(10) 34_655 109_665 ?
C12 C16 C8 145(6) 166 55_564 ?
C12 C16 C14 143(6) 166 139_554 ?
C8 C16 C14 6.1(12) 55_564 139_554 ?
C12 C16 C11 99(5) 166 . ?
C8 C16 C11 89.7(12) 55_564 . ?
C14 C16 C11 84.6(2) 139_554 . ?
C12 C16 C15 86(6) 166 . ?
C8 C16 C15 60.7(14) 55_564 . ?
C14 C16 C15 60.7(12) 139_554 . ?
C11 C16 C15 118.0 . . ?
C12 C16 C7 79(6) 166 55_564 ?
C8 C16 C7 67.6(14) 55_564 55_564 ?
C14 C16 C7 67.7(13) 139_554 55_564 ?
C11 C16 C7 121.4(7) . 55_564 ?
C15 C16 C7 7.1(10) . 55_564 ?
C12 C16 C9 124(4) 166 55_564 ?
C8 C16 C9 53.1(8) 55_564 55_564 ?
C14 C16 C9 47.7(6) 139_554 55_564 ?
C11 C16 C9 37.3(6) . 55_564 ?
C15 C16 C9 89.8(6) . 55_564 ?
C7 C16 C9 95.7(11) 55_564 55_564 ?
C12 C16 C13 125(4) 166 139_554 ?
C8 C16 C13 52.3(12) 55_564 139_554 ?
C14 C16 C13 47.03(10) 139_554 139_554 ?
C11 C16 C13 37.8(3) . 139_554 ?
C15 C16 C13 90.5(6) . 139_554 ?
C7 C16 C13 96.5(11) 55_564 139_554 ?
C9 C16 C13 1.7(4) 55_564 139_554 ?
C12 C16 H16A 84.7 166 . ?
C8 C16 H16A 119.4 55_564 . ?
C14 C16 H16A 125.1 139_554 . ?
C11 C16 H16A 120.0 . . ?
C15 C16 H16A 122.0 . . ?
C7 C16 H16A 118.1 55_564 . ?
C9 C16 H16A 140.4 55_564 . ?
C13 C16 H16A 138.9 139_554 . ?
C7 C15 C8 123(10) 55_564 55_564 ?
C7 C15 C14 129(10) 55_564 139_554 ?
C8 C15 C14 7.3(12) 55_564 139_554 ?
C7 C15 C8 114(9) 55_564 166 ?
C8 C15 C8 106.9(17) 55_564 166 ?
C14 C15 C8 99.7(11) 139_554 166 ?
C7 C15 C12 71(9) 55_564 166 ?
C8 C15 C12 54.1(8) 55_564 166 ?
C14 C15 C12 59.0(13) 139_554 166 ?
C8 C15 C12 122.6(12) 166 166 ?
C7 C15 C16 79(9) 55_564 . ?
C8 C15 C16 45.1(11) 55_564 . ?
C14 C15 C16 50.2(8) 139_554 . ?
C8 C15 C16 123.1(7) 166 . ?
C12 C15 C16 9.1(11) 166 . ?
C7 C15 C14 121(8) 55_564 . ?
C8 C15 C14 99.8(10) 55_564 . ?
C14 C15 C14 92.7(9) 139_554 . ?
C8 C15 C14 7.2(11) 166 . ?
C12 C15 C14 119.9(6) 166 . ?
C16 C15 C14 119.2 . . ?
C7 C15 C12 65(7) 55_564 55_564 ?
C8 C15 C12 122.8(13) 55_564 55_564 ?
C14 C15 C12 119.9(8) 139_554 55_564 ?
C8 C15 C12 52.9(7) 166 55_564 ?
C12 C15 C12 89.9(17) 166 55_564 ?
C16 C15 C12 97.0(11) . 55_564 ?
C14 C15 C12 57.8(11) . 55_564 ?
C7 C15 C16 73(8) 55_564 139_554 ?
C8 C15 C16 123.1(10) 55_564 139_554 ?
C14 C15 C16 119.00(13) 139_554 139_554 ?
C8 C15 C16 44.1(14) 166 139_554 ?
C12 C15 C16 96.8(9) 166 139_554 ?
C16 C15 C16 103.2(8) . 139_554 ?
C14 C15 C16 49.1(4) . 139_554 ?
C12 C15 C16 8.9(10) 55_564 139_554 ?
C7 C15 C3 65(5) 55_564 55_564 ?
C8 C15 C3 122.7(16) 55_564 55_564 ?
C14 C15 C3 128(2) 139_554 55_564 ?
C8 C15 C3 120.2(15) 166 55_564 ?
C12 C15 C3 113.2(14) 166 55_564 ?
C16 C15 C3 115.5(14) . 55_564 ?
C14 C15 C3 125.0(14) . 55_564 ?
C12 C15 C3 111.4(16) 55_564 55_564 ?
C16 C15 C3 113.4(19) 139_554 55_564 ?
C8 C14 C16 41(8) 166 139_554 ?
C8 C14 C9 124(9) 166 166 ?
C16 C14 C9 89.4(12) 139_554 166 ?
C8 C14 C12 44(7) 166 55_564 ?
C16 C14 C12 5.7(12) 139_554 55_564 ?
C9 C14 C12 89.7(14) 166 55_564 ?
C8 C14 C13 128(8) 166 . ?
C16 C14 C13 94.72(13) 139_554 . ?
C9 C14 C13 5.7(10) 166 . ?
C12 C14 C13 95.1(9) 55_564 . ?
C8 C14 C15 75(8) 166 . ?
C16 C14 C15 69.8(14) 139_554 . ?
C9 C14 C15 117.3(7) 166 . ?
C12 C14 C15 64.7(11) 55_564 . ?
C13 C14 C15 121.2 . . ?
C8 C14 C7 70(8) 166 55_564 ?
C16 C14 C7 63.9(12) 139_554 55_564 ?
C9 C14 C7 117.2(10) 166 55_564 ?
C12 C14 C7 58.9(11) 55_564 55_564 ?
C13 C14 C7 121.6(9) . 55_564 ?
C15 C14 C7 6.0(11) . 55_564 ?
C8 C14 C11 88(8) 166 55_564 ?
C16 C14 C11 52.5(3) 139_554 55_564 ?
C9 C14 C11 37.3(10) 166 55_564 ?
C12 C14 C11 53.5(7) 55_564 55_564 ?
C13 C14 C11 42.3(3) . 55_564 ?
C15 C14 C11 102.6(6) . 55_564 ?
C7 C14 C11 99.1(10) 55_564 55_564 ?
C8 C14 C14 117(7) 166 139_554 ?
C16 C14 C14 97.7(17) 139_554 139_554 ?
C9 C14 C14 86.1(9) 166 139_554 ?
C12 C14 C14 92.0(11) 55_564 139_554 ?
C13 C14 C14 87.55(10) . 139_554 ?
C15 C14 C14 43.12(10) . 139_554 ?
C7 C14 C14 47.8(11) 55_564 139_554 ?
C11 C14 C14 96.0(7) 55_564 139_554 ?
C8 C14 C13 118(9) 166 109_665 ?
C16 C14 C13 88.5(5) 139_554 109_665 ?
C9 C14 C13 11.7(8) 166 109_665 ?
C12 C14 C13 89.9(10) 55_564 109_665 ?
C13 C14 C13 11.3(3) . 109_665 ?
C15 C14 C13 127.40(19) . 109_665 ?
C7 C14 C13 126.6(10) 55_564 109_665 ?
C11 C14 C13 36.4(3) 55_564 109_665 ?
C14 C14 C13 97.8(3) 139_554 109_665 ?
C8 C14 C9 114(9) 166 34_655 ?
C16 C14 C9 83.7(9) 139_554 34_655 ?
C9 C14 C9 13.7(7) 166 34_655 ?
C12 C14 C9 85.2(11) 55_564 34_655 ?
C13 C14 C9 15.1(7) . 34_655 ?
C15 C14 C9 125.8(5) . 34_655 ?
C7 C14 C9 124.4(11) 55_564 34_655 ?
C11 C14 C9 31.8(7) 55_564 34_655 ?
C14 C14 C9 99.2(5) 139_554 34_655 ?
C13 C14 C9 4.9(7) 109_665 34_655 ?
C8 C14 C8 113(7) 166 55_564 ?
C16 C14 C8 94.3(16) 139_554 55_564 ?
C9 C14 C8 88.7(9) 166 55_564 ?
C12 C14 C8 88.5(13) 55_564 55_564 ?
C13 C14 C8 90.5(6) . 55_564 ?
C15 C14 C8 38.9(7) . 55_564 ?
C7 C14 C8 43.5(7) 55_564 55_564 ?
C11 C14 C8 96.1(9) 55_564 55_564 ?
C14 C14 C8 4.3(7) 139_554 55_564 ?
C13 C14 C8 100.4(6) 109_665 55_564 ?
C9 C14 C8 101.5(7) 34_655 55_564 ?
C8 C14 H14A 68.3 166 . ?
C16 C14 H14A 105.4 139_554 . ?
C9 C14 H14A 124.0 166 . ?
C12 C14 H14A 109.9 55_564 . ?
C13 C14 H14A 120.3 . . ?
C15 C14 H14A 118.5 . . ?
C7 C14 H14A 117.8 55_564 . ?
C11 C14 H14A 122.6 55_564 . ?
C14 C14 H14A 141.4 139_554 . ?
C13 C14 H14A 113.2 109_665 . ?
C9 C14 H14A 113.7 34_655 . ?
C8 C14 H14A 141.1 55_564 . ?
C9 C13 C13 118(8) 166 109_665 ?
C9 C13 C9 106(10) 166 34_655 ?
C13 C13 C9 12(2) 109_665 34_655 ?
C9 C13 C10 86(5) 166 55_564 ?
C13 C13 C10 73.6(12) 109_665 55_564 ?
C9 C13 C10 71.1(16) 34_655 55_564 ?
C9 C13 C11 43(8) 166 55_564 ?
C13 C13 C11 74.2(11) 109_665 55_564 ?
C9 C13 C11 62(2) 34_655 55_564 ?
C10 C13 C11 71.6(7) 55_564 55_564 ?
C9 C13 C14 47(6) 166 . ?
C13 C13 C14 143.6(3) 109_665 . ?
C9 C13 C14 136(2) 34_655 . ?
C10 C13 C14 126.5(5) 55_564 . ?
C11 C13 C14 84.0(9) 55_564 . ?
C9 C13 C10 84(5) 166 . ?
C13 C13 C10 84.1(6) 109_665 . ?
C9 C13 C10 82.2(13) 34_655 . ?
C10 C13 C10 11.3(10) 55_564 . ?
C11 C13 C10 78.2(9) 55_564 . ?
C14 C13 C10 119.83(7) . . ?
C9 C13 C8 44(5) 166 166 ?
C13 C13 C8 139.2(10) 109_665 166 ?
C9 C13 C8 131(3) 34_655 166 ?
C10 C13 C8 125.8(9) 55_564 166 ?
C11 C13 C8 79.2(11) 55_564 166 ?
C14 C13 C8 5.2(12) . 166 ?
C10 C13 C8 120.1(8) . 166 ?
C9 C13 C10 91(5) 166 34_655 ?
C13 C13 C10 70.2(12) 109_665 34_655 ?
C9 C13 C10 68.7(15) 34_655 34_655 ?
C10 C13 C10 5.3(3) 55_564 34_655 ?
C11 C13 C10 75.0(7) 55_564 34_655 ?
C14 C13 C10 131.7(7) . 34_655 ?
C10 C13 C10 13.9(10) . 34_655 ?
C8 C13 C10 131.0(10) 166 34_655 ?
C9 C13 C9 76(6) 166 55_564 ?
C13 C13 C9 122.3(7) 109_665 55_564 ?
C9 C13 C9 121.6(13) 34_655 55_564 ?
C10 C13 C9 50.5(8) 55_564 55_564 ?
C11 C13 C9 97.6(10) 55_564 55_564 ?
C14 C13 C9 88.7(6) . 55_564 ?
C10 C13 C9 39.3(6) . 55_564 ?
C8 C13 C9 91.2(9) 166 55_564 ?
C10 C13 C9 52.9(7) 34_655 55_564 ?
C9 C13 C13 81(7) 166 139_554 ?
C13 C13 C13 120.0(4) 109_665 139_554 ?
C9 C13 C13 120.5(13) 34_655 139_554 ?
C10 C13 C13 50.1(11) 55_564 139_554 ?
C11 C13 C13 101.9(10) 55_564 139_554 ?
C14 C13 C13 92.45(8) . 139_554 ?
C10 C13 C13 38.8(2) . 139_554 ?
C8 C13 C13 95.3(9) 166 139_554 ?
C10 C13 C13 52.0(10) 34_655 139_554 ?
C9 C13 C13 5.4(5) 55_564 139_554 ?
C9 C13 C16 17(5) 166 139_554 ?
C13 C13 C16 115.6(7) 109_665 139_554 ?
C9 C13 C16 104(2) 34_655 139_554 ?
C10 C13 C16 101.6(8) 55_564 139_554 ?
C11 C13 C16 45.8(8) 55_564 139_554 ?
C14 C13 C16 38.3(2) . 139_554 ?
C10 C13 C16 101.1(8) . 139_554 ?
C8 C13 C16 33.7(10) 166 139_554 ?
C10 C13 C16 106.7(7) 34_655 139_554 ?
C9 C13 C16 91.2(9) 55_564 139_554 ?
C13 C13 C16 96.6(10) 139_554 139_554 ?
C9 C13 H13A 141.1 166 . ?
C13 C13 H13A 45.8 109_665 . ?
C9 C13 H13A 54.8 34_655 . ?
C10 C13 H13A 112.9 55_564 . ?
C11 C13 H13A 108.2 55_564 . ?
C14 C13 H13A 119.8 . . ?
C10 C13 H13A 120.3 . . ?
C8 C13 H13A 119.3 166 . ?
C10 C13 H13A 108.0 34_655 . ?
C9 C13 H13A 142.6 55_564 . ?
C13 C13 H13A 137.3 139_554 . ?
C16 C13 H13A 126.1 139_554 . ?
O1 C17 O2 126.8(5) . . ?
O1 C17 C1 117.1(7) . . ?
O2 C17 C1 114.9(6) . . ?
O1 C17 C5 116.4(5) . 109_665 ?
O2 C17 C5 116.4(5) . 109_665 ?
C1 C17 C5 19.32(13) . 109_665 ?

# SQUEEZE RESULTS (APPEND TO CIF)
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 -0.007 -0.013 -0.008 41451.5 8486.8
_platon_squeeze_details          
; ?
;



_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.092
####################################################################### 
# 
# 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_dp
_database_code_depnum_ccdc_archive 'CCDC 1582890'
_audit_update_record             
;
2017-10-30 deposited with the CCDC.
2017-11-28 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H48 Cu6 O30'
_chemical_formula_weight         1846.40

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           tetragonal
_symmetry_space_group_name_H-M   P42/mnm

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

_cell_length_a                   28.36750(10)
_cell_length_b                   28.36750(10)
_cell_length_c                   28.6376(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     23045.1(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    202235
_cell_measurement_theta_min      1.0
_cell_measurement_theta_max      26.4

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7440
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7787
_exptl_absorpt_correction_T_max  0.8748
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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 APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            202235
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_sigmaI/netI    0.0090
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         1.61
_diffrn_reflns_theta_max         26.40
_reflns_number_total             12372
_reflns_number_gt                11771
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1111P)²+19.8908P] 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         12372
_refine_ls_number_parameters     535
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_ref         0.1677
_refine_ls_wR_factor_gt          0.1654
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_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
Cu1 Cu 0.316275(10) 0.316275(10) 0.225904(16) 0.02951(12) Uani 1 2 d S . .
Cu2 Cu 0.362491(10) 0.362491(10) 0.291644(17) 0.03230(13) Uani 1 2 d S . .
Cu3 Cu 0.506174(16) -0.130013(15) 0.5000 0.03024(12) Uani 1 2 d S . .
Cu4 Cu 0.504426(15) -0.222923(15) 0.5000 0.03095(13) Uani 1 2 d S . .
Cu5 Cu 0.359647(10) -0.359647(10) 0.303683(16) 0.03085(12) Uani 1 2 d S . .
Cu6 Cu 0.311441(10) -0.311441(10) 0.240374(15) 0.02959(12) Uani 1 2 d S . .
O1 O 0.33166(6) 0.26171(5) 0.26651(6) 0.0264(3) Uani 1 1 d . . .
O2 O 0.37001(8) 0.30185(6) 0.32220(7) 0.0458(5) Uani 1 1 d . . .
O3 O 0.44716(7) 0.21852(6) 0.45096(6) 0.0336(4) Uani 1 1 d . . .
O4 O 0.44622(6) 0.13964(6) 0.45116(6) 0.0325(4) Uani 1 1 d . . .
O5 O 0.45723(6) -0.13385(6) 0.45176(6) 0.0342(4) Uani 1 1 d . . .
O6 O 0.45644(6) -0.21260(6) 0.45132(6) 0.0344(4) Uani 1 1 d . . .
O7 O 0.36698(6) -0.29762(6) 0.33329(6) 0.0336(4) Uani 1 1 d . . .
O8 O 0.32579(6) -0.25691(6) 0.28001(6) 0.0336(4) Uani 1 1 d . . .
O9 O 0.41426(6) -0.34544(8) 0.26384(7) 0.0431(5) Uani 1 1 d . . .
O10 O 0.37291(6) -0.30513(8) 0.21041(7) 0.0404(4) Uani 1 1 d . . .
O11 O 0.58370(7) -0.34813(10) 0.25176(8) 0.0571(6) Uani 1 1 d . . .
O12 O 0.62167(6) -0.30966(7) 0.19488(6) 0.0342(4) Uani 1 1 d . . .
O13 O 0.40113(9) 0.40113(9) 0.34198(14) 0.126(2) Uani 1 2 d S . .
O14 O 0.27556(7) 0.27556(7) 0.17808(10) 0.0445(6) Uani 1 2 d S . .
O15 O 0.51746(10) -0.05650(8) 0.5000 0.0524(8) Uani 1 2 d S . .
O16 O 0.49837(11) -0.29746(11) 0.5000 0.0840(16) Uani 1 2 d S . .
O17 O 0.39757(9) -0.39757(9) 0.35520(13) 0.0897(15) Uani 1 2 d S . .
O18 O 0.27405(8) -0.27405(8) 0.18702(11) 0.0547(8) Uani 1 2 d S . .
C1 C 0.34659(9) 0.08825(8) 0.31280(9) 0.0340(5) Uani 1 1 d . . .
C2 C 0.36627(10) 0.04598(9) 0.32727(9) 0.0364(6) Uani 1 1 d . . .
H2A H 0.3921 0.0465 0.3473 0.044 Uiso 1 1 calc R . .
C3 C 0.34812(11) 0.00188(8) 0.31230(10) 0.0362(6) Uani 1 1 d . . .
C4 C 0.36439(10) -0.04114(9) 0.33146(10) 0.0394(6) Uani 1 1 d . . .
H4A H 0.3895 -0.0406 0.3523 0.047 Uiso 1 1 calc R . .
C5 C 0.34419(9) -0.08383(8) 0.32028(9) 0.0352(5) Uani 1 1 d . . .
C6 C 0.30777(10) -0.08391(9) 0.28666(11) 0.0421(6) Uani 1 1 d . . .
H6A H 0.2938 -0.1124 0.2785 0.051 Uiso 1 1 calc R . .
C7 C 0.29236(11) -0.04318(10) 0.26557(12) 0.0482(8) Uani 1 1 d . . .
H7A H 0.2691 -0.0447 0.2427 0.058 Uiso 1 1 calc R . .
C8 C 0.31162(11) 0.00098(8) 0.27846(12) 0.0409(6) Uani 1 1 d . . .
C9 C 0.29490(11) 0.04457(10) 0.26076(12) 0.0485(8) Uani 1 1 d . . .
H9A H 0.2727 0.0447 0.2368 0.058 Uiso 1 1 calc R . .
C10 C 0.31085(10) 0.08623(9) 0.27828(11) 0.0430(7) Uani 1 1 d . . .
H10A H 0.2979 0.1142 0.2673 0.052 Uiso 1 1 calc R . .
C11 C 0.36163(9) 0.13413(8) 0.33291(9) 0.0316(5) Uani 1 1 d . . .
C12 C 0.38860(9) 0.13615(8) 0.37395(9) 0.0312(5) Uani 1 1 d . . .
H12A H 0.3966 0.1082 0.3890 0.037 Uiso 1 1 calc R . .
C13 C 0.40371(8) 0.17885(8) 0.39265(8) 0.0292(5) Uani 1 1 d . . .
C14 C 0.39225(8) 0.22107(8) 0.37028(8) 0.0283(5) Uani 1 1 d . . .
H14A H 0.4027 0.2497 0.3822 0.034 Uiso 1 1 calc R . .
C15 C 0.36497(8) 0.21972(8) 0.32989(8) 0.0293(5) Uani 1 1 d . . .
C16 C 0.34975(9) 0.17673(8) 0.31173(9) 0.0316(5) Uani 1 1 d . . .
H16A H 0.3313 0.1765 0.2849 0.038 Uiso 1 1 calc R . .
C17 C 0.43443(8) 0.17894(8) 0.43530(8) 0.0269(4) Uani 1 1 d . . .
C18 C 0.35427(8) 0.26452(8) 0.30414(8) 0.0263(4) Uani 1 1 d . . .
C19 C 0.36082(9) -0.12927(8) 0.34106(9) 0.0333(5) Uani 1 1 d . . .
C20 C 0.39201(9) -0.13053(8) 0.37888(9) 0.0344(5) Uani 1 1 d . . .
H20A H 0.4018 -0.1023 0.3922 0.041 Uiso 1 1 calc R . .
C21 C 0.40873(9) -0.17276(8) 0.39712(8) 0.0300(5) Uani 1 1 d . . .
C22 C 0.39474(8) -0.21545(8) 0.37744(8) 0.0294(5) Uani 1 1 d . . .
H22A H 0.4061 -0.2438 0.3892 0.035 Uiso 1 1 calc R . .
C23 C 0.36349(8) -0.21495(8) 0.33989(8) 0.0289(5) Uani 1 1 d . . .
C24 C 0.34633(9) -0.17232(8) 0.32263(8) 0.0316(5) Uani 1 1 d . . .
H24A H 0.3247 -0.1726 0.2982 0.038 Uiso 1 1 calc R . .
C25 C 0.44338(8) -0.17296(8) 0.43678(8) 0.0279(5) Uani 1 1 d . . .
C26 C 0.35058(8) -0.26018(7) 0.31622(8) 0.0254(4) Uani 1 1 d . . .
C27 C 0.48485(10) -0.25605(13) 0.08457(9) 0.0483(7) Uani 1 1 d . . .
C28 C 0.50263(9) -0.27245(15) 0.04343(10) 0.0498(8) Uani 1 1 d . . .
H28A H 0.5236 -0.2976 0.0439 0.060 Uiso 1 1 calc R . .
C29 C 0.48985(13) -0.25211(18) 0.0000 0.0442(10) Uani 1 2 d S . .
C30 C 0.45909(15) -0.21215(17) 0.0000 0.0481(10) Uani 1 2 d S . .
C31 C 0.45475(11) -0.21557(13) 0.08401(10) 0.0540(8) Uani 1 1 d . . .
H31A H 0.4430 -0.2039 0.1121 0.065 Uiso 1 1 calc R . .
C33 C 0.49167(9) -0.28109(13) 0.12965(9) 0.0457(7) Uani 1 1 d . . .
C34 C 0.45108(9) -0.29109(13) 0.15579(9) 0.0459(7) Uani 1 1 d . . .
H34A H 0.4217 -0.2822 0.1444 0.055 Uiso 1 1 calc R . .
C35 C 0.45416(9) -0.31395(12) 0.19838(10) 0.0415(6) Uani 1 1 d . . .
C36 C 0.49785(8) -0.32687(13) 0.21607(10) 0.0418(7) Uani 1 1 d . . .
H36A H 0.4999 -0.3428 0.2444 0.050 Uiso 1 1 calc R . .
C37 C 0.53844(9) -0.31585(12) 0.19131(10) 0.0432(7) Uani 1 1 d . . .
C38 C 0.53546(9) -0.29334(12) 0.14792(9) 0.0448(7) Uani 1 1 d . . .
H38A H 0.5628 -0.2866 0.1313 0.054 Uiso 1 1 calc R . .
C39 C 0.41011(8) -0.32258(10) 0.22655(9) 0.0339(5) Uani 1 1 d . . .
C40 C 0.58534(9) -0.32547(11) 0.21387(9) 0.0385(6) Uani 1 1 d . . .
C32 C 0.44282(12) -0.19361(13) 0.04326(11) 0.0549(8) Uani 1 1 d . . .
H32A H 0.4242 -0.1667 0.0438 0.066 Uiso 1 1 calc R . .


_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 O12 1.9807(17) 15_565 ?
Cu1 O12 1.9807(17) 2_655 ?
Cu1 O1 1.9846(15) 16 ?
Cu1 O1 1.9846(15) . ?
Cu1 O14 2.132(2) . ?
Cu1 Cu2 2.6423(6) . ?
Cu2 O2 1.9418(18) 16 ?
Cu2 O2 1.9418(18) . ?
Cu2 O11 1.949(2) 15_565 ?
Cu2 O11 1.949(2) 2_655 ?
Cu2 O13 2.117(3) . ?
Cu3 O5 1.9617(16) . ?
Cu3 O5 1.9617(16) 10_556 ?
Cu3 O4 1.9633(16) 9_656 ?
Cu3 O4 1.9633(16) 2_655 ?
Cu3 O15 2.110(2) . ?
Cu3 Cu4 2.6361(6) . ?
Cu4 O3 1.9683(17) 2_655 ?
Cu4 O3 1.9683(17) 9_656 ?
Cu4 O6 1.9702(16) . ?
Cu4 O6 1.9702(16) 10_556 ?
Cu4 O16 2.121(3) . ?
Cu5 O7 1.9641(16) . ?
Cu5 O7 1.9641(16) 15 ?
Cu5 O9 1.9659(18) 15 ?
Cu5 O9 1.9659(18) . ?
Cu5 O17 2.119(3) . ?
Cu5 Cu6 2.6508(6) . ?
Cu6 O10 1.9516(17) 15 ?
Cu6 O10 1.9516(17) . ?
Cu6 O8 1.9613(16) 15 ?
Cu6 O8 1.9613(16) . ?
Cu6 O18 2.141(3) . ?
O1 C18 1.257(3) . ?
O2 C18 1.260(3) . ?
O3 C17 1.262(3) . ?
O3 Cu4 1.9683(17) 9_656 ?
O4 C17 1.250(3) . ?
O4 Cu3 1.9633(16) 9_656 ?
O5 C25 1.253(3) . ?
O6 C25 1.255(3) . ?
O7 C26 1.258(3) . ?
O8 C26 1.256(3) . ?
O9 C39 1.255(3) . ?
O10 C39 1.254(3) . ?
O11 C40 1.262(4) . ?
O11 Cu2 1.949(2) 2_655 ?
O12 C40 1.249(3) . ?
O12 Cu1 1.9807(17) 2_655 ?
C1 C2 1.386(3) . ?
C1 C10 1.417(3) . ?
C1 C11 1.486(3) . ?
C2 C3 1.419(3) . ?
C2 H2A 0.9300 . ?
C3 C4 1.415(3) . ?
C3 C8 1.418(4) . ?
C4 C5 1.378(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.412(4) . ?
C5 C19 1.496(3) . ?
C6 C7 1.375(4) . ?
C6 H6A 0.9300 . ?
C7 C8 1.416(4) . ?
C7 H7A 0.9300 . ?
C8 C9 1.418(4) . ?
C9 C10 1.361(4) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C16 1.394(3) . ?
C11 C12 1.404(3) . ?
C12 C13 1.392(3) . ?
C12 H12A 0.9300 . ?
C13 C14 1.397(3) . ?
C13 C17 1.500(3) . ?
C14 C15 1.392(3) . ?
C14 H14A 0.9300 . ?
C15 C16 1.394(3) . ?
C15 C18 1.500(3) . ?
C16 H16A 0.9300 . ?
C19 C24 1.392(3) . ?
C19 C20 1.399(3) . ?
C20 C21 1.390(3) . ?
C20 H20A 0.9300 . ?
C21 C22 1.394(3) . ?
C21 C25 1.502(3) . ?
C22 C23 1.394(3) . ?
C22 H22A 0.9300 . ?
C23 C24 1.394(3) . ?
C23 C26 1.497(3) . ?
C24 H24A 0.9300 . ?
C27 C28 1.363(4) . ?
C27 C31 1.431(5) . ?
C27 C33 1.486(4) . ?
C28 C29 1.418(4) . ?
C28 H28A 0.9300 . ?
C29 C28 1.418(4) 10 ?
C29 C30 1.430(7) . ?
C30 C32 1.423(4) 10 ?
C30 C32 1.423(4) . ?
C31 C32 1.366(4) . ?
C31 H31A 0.9300 . ?
C33 C38 1.392(4) . ?
C33 C34 1.402(4) . ?
C34 C35 1.384(4) . ?
C34 H34A 0.9300 . ?
C35 C36 1.388(3) . ?
C35 C39 1.507(3) . ?
C36 C37 1.388(4) . ?
C36 H36A 0.9300 . ?
C37 C38 1.400(4) . ?
C37 C40 1.504(3) . ?
C38 H38A 0.9300 . ?
C32 H32A 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
O12 Cu1 O12 88.12(11) 15_565 2_655 ?
O12 Cu1 O1 89.63(7) 15_565 16 ?
O12 Cu1 O1 167.65(7) 2_655 16 ?
O12 Cu1 O1 167.65(7) 15_565 . ?
O12 Cu1 O1 89.63(7) 2_655 . ?
O1 Cu1 O1 89.98(10) 16 . ?
O12 Cu1 O14 98.16(8) 15_565 . ?
O12 Cu1 O14 98.16(8) 2_655 . ?
O1 Cu1 O14 94.18(8) 16 . ?
O1 Cu1 O14 94.18(8) . . ?
O12 Cu1 Cu2 85.74(5) 15_565 . ?
O12 Cu1 Cu2 85.74(5) 2_655 . ?
O1 Cu1 Cu2 81.98(5) 16 . ?
O1 Cu1 Cu2 81.98(5) . . ?
O14 Cu1 Cu2 174.54(9) . . ?
O2 Cu2 O2 89.52(15) 16 . ?
O2 Cu2 O11 89.59(11) 16 15_565 ?
O2 Cu2 O11 168.71(9) . 15_565 ?
O2 Cu2 O11 168.71(9) 16 2_655 ?
O2 Cu2 O11 89.59(11) . 2_655 ?
O11 Cu2 O11 89.09(17) 15_565 2_655 ?
O2 Cu2 O13 95.45(10) 16 . ?
O2 Cu2 O13 95.45(10) . . ?
O11 Cu2 O13 95.84(10) 15_565 . ?
O11 Cu2 O13 95.84(10) 2_655 . ?
O2 Cu2 Cu1 86.33(5) 16 . ?
O2 Cu2 Cu1 86.33(5) . . ?
O11 Cu2 Cu1 82.38(6) 15_565 . ?
O11 Cu2 Cu1 82.38(6) 2_655 . ?
O13 Cu2 Cu1 177.48(12) . . ?
O5 Cu3 O5 89.54(12) . 10_556 ?
O5 Cu3 O4 168.77(7) . 9_656 ?
O5 Cu3 O4 88.70(8) 10_556 9_656 ?
O5 Cu3 O4 88.70(8) . 2_655 ?
O5 Cu3 O4 168.77(7) 10_556 2_655 ?
O4 Cu3 O4 90.87(11) 9_656 2_655 ?
O5 Cu3 O15 99.33(7) . . ?
O5 Cu3 O15 99.33(7) 10_556 . ?
O4 Cu3 O15 91.89(8) 9_656 . ?
O4 Cu3 O15 91.89(8) 2_655 . ?
O5 Cu3 Cu4 86.06(5) . . ?
O5 Cu3 Cu4 86.06(5) 10_556 . ?
O4 Cu3 Cu4 82.76(5) 9_656 . ?
O4 Cu3 Cu4 82.76(5) 2_655 . ?
O15 Cu3 Cu4 172.35(8) . . ?
O3 Cu4 O3 91.03(11) 2_655 9_656 ?
O3 Cu4 O6 88.16(8) 2_655 . ?
O3 Cu4 O6 167.81(7) 9_656 . ?
O3 Cu4 O6 167.81(7) 2_655 10_556 ?
O3 Cu4 O6 88.16(8) 9_656 10_556 ?
O6 Cu4 O6 90.06(11) . 10_556 ?
O3 Cu4 O16 96.87(8) 2_655 . ?
O3 Cu4 O16 96.87(8) 9_656 . ?
O6 Cu4 O16 95.29(8) . . ?
O6 Cu4 O16 95.29(8) 10_556 . ?
O3 Cu4 Cu3 85.61(5) 2_655 . ?
O3 Cu4 Cu3 85.61(5) 9_656 . ?
O6 Cu4 Cu3 82.20(5) . . ?
O6 Cu4 Cu3 82.20(5) 10_556 . ?
O16 Cu4 Cu3 176.44(9) . . ?
O7 Cu5 O7 90.20(11) . 15 ?
O7 Cu5 O9 168.02(8) . 15 ?
O7 Cu5 O9 89.05(9) 15 15 ?
O7 Cu5 O9 89.05(9) . . ?
O7 Cu5 O9 168.02(8) 15 . ?
O9 Cu5 O9 89.22(14) 15 . ?
O7 Cu5 O17 95.76(9) . . ?
O7 Cu5 O17 95.76(9) 15 . ?
O9 Cu5 O17 96.21(10) 15 . ?
O9 Cu5 O17 96.21(10) . . ?
O7 Cu5 Cu6 83.55(5) . . ?
O7 Cu5 Cu6 83.55(5) 15 . ?
O9 Cu5 Cu6 84.48(6) 15 . ?
O9 Cu5 Cu6 84.48(6) . . ?
O17 Cu5 Cu6 179.03(12) . . ?
O10 Cu6 O10 88.32(13) 15 . ?
O10 Cu6 O8 89.81(9) 15 15 ?
O10 Cu6 O8 168.00(8) . 15 ?
O10 Cu6 O8 168.00(8) 15 . ?
O10 Cu6 O8 89.81(9) . . ?
O8 Cu6 O8 89.57(11) 15 . ?
O10 Cu6 O18 94.78(9) 15 . ?
O10 Cu6 O18 94.78(9) . . ?
O8 Cu6 O18 97.19(9) 15 . ?
O8 Cu6 O18 97.19(9) . . ?
O10 Cu6 Cu5 83.52(6) 15 . ?
O10 Cu6 Cu5 83.52(6) . . ?
O8 Cu6 Cu5 84.49(5) 15 . ?
O8 Cu6 Cu5 84.49(5) . . ?
O18 Cu6 Cu5 177.62(10) . . ?
C18 O1 Cu1 124.41(14) . . ?
C18 O2 Cu2 121.37(16) . . ?
C17 O3 Cu4 120.64(15) . 9_656 ?
C17 O4 Cu3 124.54(15) . 9_656 ?
C25 O5 Cu3 120.81(15) . . ?
C25 O6 Cu4 124.89(15) . . ?
C26 O7 Cu5 123.32(15) . . ?
C26 O8 Cu6 122.38(14) . . ?
C39 O9 Cu5 121.73(16) . . ?
C39 O10 Cu6 123.61(17) . . ?
C40 O11 Cu2 125.55(17) . 2_655 ?
C40 O12 Cu1 120.27(17) . 2_655 ?
C2 C1 C10 117.5(2) . . ?
C2 C1 C11 121.7(2) . . ?
C10 C1 C11 120.7(2) . . ?
C1 C2 C3 121.7(2) . . ?
C1 C2 H2A 119.1 . . ?
C3 C2 H2A 119.1 . . ?
C4 C3 C8 119.2(2) . . ?
C4 C3 C2 121.6(2) . . ?
C8 C3 C2 119.1(2) . . ?
C5 C4 C3 122.1(2) . . ?
C5 C4 H4A 118.9 . . ?
C3 C4 H4A 118.9 . . ?
C4 C5 C6 117.7(2) . . ?
C4 C5 C19 122.3(2) . . ?
C6 C5 C19 120.0(2) . . ?
C7 C6 C5 122.1(2) . . ?
C7 C6 H6A 119.0 . . ?
C5 C6 H6A 119.0 . . ?
C6 C7 C8 120.4(2) . . ?
C6 C7 H7A 119.8 . . ?
C8 C7 H7A 119.8 . . ?
C7 C8 C9 123.3(3) . . ?
C7 C8 C3 118.4(2) . . ?
C9 C8 C3 118.2(2) . . ?
C10 C9 C8 120.9(2) . . ?
C10 C9 H9A 119.5 . . ?
C8 C9 H9A 119.5 . . ?
C9 C10 C1 122.0(2) . . ?
C9 C10 H10A 119.0 . . ?
C1 C10 H10A 119.0 . . ?
C16 C11 C12 117.4(2) . . ?
C16 C11 C1 121.4(2) . . ?
C12 C11 C1 121.1(2) . . ?
C13 C12 C11 121.7(2) . . ?
C13 C12 H12A 119.1 . . ?
C11 C12 H12A 119.1 . . ?
C12 C13 C14 119.9(2) . . ?
C12 C13 C17 119.6(2) . . ?
C14 C13 C17 120.5(2) . . ?
C15 C14 C13 119.1(2) . . ?
C15 C14 H14A 120.4 . . ?
C13 C14 H14A 120.4 . . ?
C14 C15 C16 120.4(2) . . ?
C14 C15 C18 119.8(2) . . ?
C16 C15 C18 119.7(2) . . ?
C11 C16 C15 121.4(2) . . ?
C11 C16 H16A 119.3 . . ?
C15 C16 H16A 119.3 . . ?
O4 C17 O3 126.0(2) . . ?
O4 C17 C13 116.7(2) . . ?
O3 C17 C13 117.2(2) . . ?
O1 C18 O2 125.9(2) . . ?
O1 C18 C15 118.1(2) . . ?
O2 C18 C15 116.0(2) . . ?
C24 C19 C20 117.2(2) . . ?
C24 C19 C5 120.8(2) . . ?
C20 C19 C5 122.0(2) . . ?
C21 C20 C19 121.9(2) . . ?
C21 C20 H20A 119.0 . . ?
C19 C20 H20A 119.0 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 C25 120.7(2) . . ?
C22 C21 C25 119.3(2) . . ?
C21 C22 C23 119.0(2) . . ?
C21 C22 H22A 120.5 . . ?
C23 C22 H22A 120.5 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 C26 119.8(2) . . ?
C24 C23 C26 119.8(2) . . ?
C19 C24 C23 121.5(2) . . ?
C19 C24 H24A 119.2 . . ?
C23 C24 H24A 119.2 . . ?
O5 C25 O6 126.0(2) . . ?
O5 C25 C21 117.4(2) . . ?
O6 C25 C21 116.6(2) . . ?
O8 C26 O7 126.1(2) . . ?
O8 C26 C23 116.58(19) . . ?
O7 C26 C23 117.2(2) . . ?
C28 C27 C31 119.0(3) . . ?
C28 C27 C33 122.6(3) . . ?
C31 C27 C33 118.1(3) . . ?
C27 C28 C29 121.6(3) . . ?
C27 C28 H28A 119.2 . . ?
C29 C28 H28A 119.2 . . ?
C28 C29 C28 122.6(5) . 10 ?
C28 C29 C30 118.6(2) . . ?
C28 C29 C30 118.6(2) 10 . ?
C32 C30 C32 121.1(4) 10 . ?
C32 C30 C29 119.4(2) 10 . ?
C32 C30 C29 119.4(2) . . ?
C32 C31 C27 121.6(3) . . ?
C32 C31 H31A 119.2 . . ?
C27 C31 H31A 119.2 . . ?
C38 C33 C34 118.8(3) . . ?
C38 C33 C27 124.2(3) . . ?
C34 C33 C27 117.0(2) . . ?
C35 C34 C33 120.9(3) . . ?
C35 C34 H34A 119.6 . . ?
C33 C34 H34A 119.6 . . ?
C34 C35 C36 120.1(2) . . ?
C34 C35 C39 119.7(2) . . ?
C36 C35 C39 120.1(2) . . ?
C37 C36 C35 119.6(3) . . ?
C37 C36 H36A 120.2 . . ?
C35 C36 H36A 120.2 . . ?
C36 C37 C38 120.4(2) . . ?
C36 C37 C40 118.3(3) . . ?
C38 C37 C40 121.2(2) . . ?
C33 C38 C37 120.1(2) . . ?
C33 C38 H38A 120.0 . . ?
C37 C38 H38A 120.0 . . ?
O10 C39 O9 126.6(2) . . ?
O10 C39 C35 115.9(2) . . ?
O9 C39 C35 117.5(2) . . ?
O12 C40 O11 126.0(2) . . ?
O12 C40 C37 118.5(2) . . ?
O11 C40 C37 115.4(2) . . ?
C31 C32 C30 119.7(3) . . ?
C31 C32 H32A 120.2 . . ?
C30 C32 H32A 120.2 . . ?

# SQUEEZE RESULTS (APPEND TO CIF)
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 -0.004 -0.024 -0.010 11562.6 1907.3
_platon_squeeze_details          
; ?
;



_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        26.40
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.959
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.095
