# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2018

####################################################################### 
# 
# 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_UPC-34
_database_code_depnum_ccdc_archive 'CCDC 1835836'
_audit_update_record             
;
2018-05-02 deposited with the CCDC.
2018-06-29 downloaded from the CCDC.
;
_audit_creation_date             2018-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.25(C200 H88 Cu12 O60)'
_chemical_formula_sum            'C50 H22 Cu3 O15'
_chemical_formula_weight         1053.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cu'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_H-M_alt        'I 4/m'
_space_group_name_Hall           '-I 4'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'

_cell_length_a                   31.038(2)
_cell_length_b                   31.038(2)
_cell_length_c                   20.6449(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19888(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2941
_cell_measurement_temperature    162.89(10)
_cell_measurement_theta_max      42.7670
_cell_measurement_theta_min      4.0290
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.025
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    0.704
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4232
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.2720
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18347
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.076
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         3.837
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      162.89(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -69.00   22.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000 -180.0000 91

#__ type_ start__ end____ width___ exp.time_
  2 omega   -3.00   25.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -80.0000  -90.0000 28

#__ type_ start__ end____ width___ exp.time_
  3 omega   24.00  111.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -125.0000 -180.0000 87

#__ type_ start__ end____ width___ exp.time_
  4 omega   37.00  118.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   57.0000 -150.0000 81

#__ type_ start__ end____ width___ exp.time_
  5 omega   35.00   82.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000 -180.0000 47

#__ type_ start__ end____ width___ exp.time_
  6 omega   59.00   87.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -38.0000  -60.0000 28

#__ type_ start__ end____ width___ exp.time_
  7 omega   37.00  104.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000    0.0000 67

#__ type_ start__ end____ width___ exp.time_
  8 omega   35.00  132.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -92.0000    0.0000 97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0273387000
_diffrn_orient_matrix_UB_12      -0.0370566000
_diffrn_orient_matrix_UB_13      0.0286666000
_diffrn_orient_matrix_UB_21      0.0027298000
_diffrn_orient_matrix_UB_22      0.0211012000
_diffrn_orient_matrix_UB_23      0.0672198000
_diffrn_orient_matrix_UB_31      -0.0413771000
_diffrn_orient_matrix_UB_32      0.0255347000
_diffrn_orient_matrix_UB_33      -0.0143092000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2379
_reflns_number_total             9114
_reflns_odcompleteness_completeness 99.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.842
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     314
_refine_ls_number_reflns         9114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2211
_refine_ls_R_factor_gt           0.1103
_refine_ls_restrained_S_all      0.865
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1534P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3025
_refine_ls_wR_factor_ref         0.3261
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C15(H15), C13(H13), C4(H4), C6(H6), C20(H20), C19(H19), C3(H3), C11(H11),
 C23(H23), C5(H5), C21(H21)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu2 Cu 0.64125(4) 0.25919(4) 0.0000 0.0972(6) Uani 1 2 d S T P . .
Cu1 Cu 1.0000 0.5000 0.18594(6) 0.1055(6) Uani 1 2 d S T P . .
Cu3 Cu 0.62599(5) 0.17507(5) 0.0000 0.1210(7) Uani 1 2 d S T P . .
O4 O 0.6523(2) 0.3280(2) 0.0000 0.137(2) Uani 1 2 d S T P . .
O6 O 0.68518(13) 0.24668(16) 0.0655(2) 0.0955(16) Uani 1 1 d . . . . .
O2 O 0.96256(17) 0.45106(15) 0.1902(2) 0.1302(18) Uani 1 1 d . . . . .
O8 O 0.59462(15) 0.25865(19) 0.0664(2) 0.1228(17) Uani 1 1 d . . . . .
O3 O 0.96028(17) 0.44837(18) 0.2986(3) 0.131(2) Uani 1 1 d . . . . .
O7 O 0.66991(14) 0.17545(16) 0.0659(2) 0.0988(14) Uani 1 1 d . . . . .
O9 O 0.58113(18) 0.1901(2) 0.0664(3) 0.148(2) Uani 1 1 d . . . . .
C14 C 0.7241(3) 0.1983(3) 0.1346(4) 0.123(3) Uani 1 1 d . . . . .
C15 C 0.7517(3) 0.2321(3) 0.1467(3) 0.112(3) Uani 1 1 d . . . . .
H15 H 0.7471 0.2577 0.1244 0.134 Uiso 1 1 calc R . . . .
C13 C 0.7288(4) 0.1587(2) 0.1679(5) 0.152(4) Uani 1 1 d . . . . .
H13 H 0.7121 0.1346 0.1587 0.182 Uiso 1 1 calc R . . . .
C2 C 0.9209(3) 0.3979(3) 0.2382(5) 0.132(3) Uani 1 1 d . . . . .
C7 C 0.8663(3) 0.3260(4) 0.2258(6) 0.136(3) Uani 1 1 d . . . . .
O1 O 1.0000 0.5000 0.0830(4) 0.188(4) Uani 1 2 d S T P . .
C10 C 0.7865(4) 0.2306(3) 0.1905(5) 0.148(5) Uani 1 1 d . . . . .
C1 C 0.9486(3) 0.4353(3) 0.2469(4) 0.107(3) Uani 1 1 d . . . . .
C4 C 0.8994(3) 0.3878(4) 0.1739(4) 0.154(3) Uani 1 1 d . . . . .
H4 H 0.9029 0.4051 0.1375 0.185 Uiso 1 1 calc R . . . .
C6 C 0.8841(3) 0.3382(4) 0.2856(5) 0.159(4) Uani 1 1 d . . . . .
H6 H 0.8793 0.3216 0.3223 0.191 Uiso 1 1 calc R . . . .
C16 C 0.6889(3) 0.2093(3) 0.0823(4) 0.118(3) Uani 1 1 d . . . . .
C17 C 0.5719(4) 0.2263(3) 0.0785(5) 0.150(4) Uani 1 1 d . . . . .
C12 C 0.7624(4) 0.1589(5) 0.2181(5) 0.174(5) Uani 1 1 d . . . . .
C20 C 0.5119(4) 0.1977(6) 0.1394(8) 0.332(12) Uani 1 1 d . . . . .
H20 H 0.5200 0.1707 0.1241 0.398 Uiso 1 1 calc R . . . .
C19 C 0.5216(4) 0.2758(5) 0.1344(6) 0.203(5) Uani 1 1 d . . . . .
H19 H 0.5374 0.2994 0.1198 0.243 Uiso 1 1 calc R . . . .
C9 C 0.8176(3) 0.2633(3) 0.2088(4) 0.121(3) Uani 1 1 d . . . . .
C3 C 0.9091(3) 0.3754(4) 0.2896(5) 0.147(3) Uani 1 1 d . . . . .
H3 H 0.9178 0.3848 0.3303 0.176 Uiso 1 1 calc R . . . .
C11 C 0.7915(4) 0.1903(5) 0.2243(7) 0.216(7) Uani 1 1 d . . . . .
H11 H 0.8153 0.1861 0.2509 0.260 Uiso 1 1 calc R . . . .
C8 C 0.8375(3) 0.2905(4) 0.2171(4) 0.124(3) Uani 1 1 d . . . . .
C23 C 0.4811(4) 0.2799(4) 0.1712(6) 0.205(5) Uani 1 1 d . . . . .
H23 H 0.4700 0.3066 0.1830 0.246 Uiso 1 1 calc R . . . .
C18 C 0.5331(3) 0.2362(5) 0.1245(5) 0.159(4) Uani 1 1 d . . . . .
O5 O 0.6168(3) 0.1040(3) 0.0000 0.245(5) Uani 1 2 d S T P . .
C22 C 0.4593(4) 0.2397(6) 0.1880(5) 0.212(8) Uani 1 1 d . . . . .
C5 C 0.8737(3) 0.3501(4) 0.1735(6) 0.163(4) Uani 1 1 d . . . . .
H5 H 0.8613 0.3417 0.1345 0.196 Uiso 1 1 calc R . . . .
C21 C 0.4784(7) 0.2047(4) 0.1785(10) 0.314(13) Uani 1 1 d . . . . .
H21 H 0.4681 0.1810 0.2012 0.377 Uiso 1 1 calc R . . . .
C24 C 0.4183(4) 0.2530(4) 0.2263(6) 0.221(6) Uani 1 1 d . . . . .
C25 C 0.3865(3) 0.2575(4) 0.2465(5) 0.195(5) 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
Cu2 Cu3 2.6533(19) . ?
Cu2 O4 2.163(6) . ?
Cu2 O6 1.959(4) . ?
Cu2 O6 1.959(4) 11 ?
Cu2 O8 1.993(5) 11 ?
Cu2 O8 1.993(5) . ?
Cu1 Cu1 2.645(2) 14_565 ?
Cu1 O2 1.914(4) . ?
Cu1 O2 1.914(4) 3_765 ?
Cu1 O3 2.047(5) 16_645 ?
Cu1 O3 2.047(5) 14_565 ?
Cu1 O1 2.126(8) . ?
Cu3 O7 1.925(4) 11 ?
Cu3 O7 1.925(4) . ?
Cu3 O9 2.009(6) . ?
Cu3 O9 2.009(6) 11 ?
Cu3 O5 2.224(9) . ?
O6 C16 1.216(9) . ?
O2 C1 1.342(7) . ?
O8 C17 1.251(9) . ?
O3 Cu1 2.047(5) 14_565 ?
O3 C1 1.197(8) . ?
O7 C16 1.251(8) . ?
O9 C17 1.186(9) . ?
C14 C15 1.376(9) . ?
C14 C13 1.416(10) . ?
C14 C16 1.575(11) . ?
C15 C10 1.409(13) . ?
C13 C12 1.471(12) . ?
C2 C1 1.455(11) . ?
C2 C4 1.518(10) . ?
C2 C3 1.324(10) . ?
C7 C6 1.406(12) . ?
C7 C8 1.428(11) . ?
C7 C5 1.335(11) . ?
C10 C9 1.449(14) . ?
C10 C11 1.442(17) . ?
C4 C5 1.415(10) . ?
C6 C3 1.391(10) . ?
C17 C18 1.563(13) . ?
C12 C11 1.333(13) . ?
C12 C25 1.594(15) 14 ?
C20 C18 1.399(17) . ?
C20 C21 1.332(19) . ?
C19 C23 1.475(13) . ?
C19 C18 1.298(12) . ?
C9 C8 1.061(10) . ?
C23 C22 1.461(15) . ?
C22 C21 1.255(18) . ?
C22 C24 1.553(18) . ?
C24 C25 1.081(12) . ?
C25 C12 1.594(15) 16_545 ?

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
O4 Cu2 Cu3 178.82(19) . . ?
O6 Cu2 Cu3 85.95(15) 11 . ?
O6 Cu2 Cu3 85.95(15) . . ?
O6 Cu2 O4 94.9(2) . . ?
O6 Cu2 O4 94.9(2) 11 . ?
O6 Cu2 O6 87.3(3) 11 . ?
O6 Cu2 O8 91.68(19) . . ?
O6 Cu2 O8 168.0(2) . 11 ?
O6 Cu2 O8 168.0(2) 11 . ?
O6 Cu2 O8 91.68(19) 11 11 ?
O8 Cu2 Cu3 82.07(17) 11 . ?
O8 Cu2 Cu3 82.07(17) . . ?
O8 Cu2 O4 97.1(2) . . ?
O8 Cu2 O4 97.1(2) 11 . ?
O8 Cu2 O8 86.8(3) 11 . ?
O2 Cu1 Cu1 87.39(15) 3_765 14_565 ?
O2 Cu1 Cu1 87.39(15) . 14_565 ?
O2 Cu1 O2 174.8(3) 3_765 . ?
O2 Cu1 O3 89.4(2) 3_765 14_565 ?
O2 Cu1 O3 89.7(2) . 14_565 ?
O2 Cu1 O3 89.7(2) 3_765 16_645 ?
O2 Cu1 O3 89.4(2) . 16_645 ?
O2 Cu1 O1 92.61(15) . . ?
O2 Cu1 O1 92.61(15) 3_765 . ?
O3 Cu1 Cu1 81.03(16) 16_645 14_565 ?
O3 Cu1 Cu1 81.03(16) 14_565 14_565 ?
O3 Cu1 O3 162.1(3) 16_645 14_565 ?
O3 Cu1 O1 98.97(16) 14_565 . ?
O3 Cu1 O1 98.97(16) 16_645 . ?
O1 Cu1 Cu1 180.0 . 14_565 ?
O7 Cu3 Cu2 82.39(15) . . ?
O7 Cu3 Cu2 82.39(15) 11 . ?
O7 Cu3 O7 89.9(3) 11 . ?
O7 Cu3 O9 166.2(3) 11 . ?
O7 Cu3 O9 90.4(2) 11 11 ?
O7 Cu3 O9 166.2(3) . 11 ?
O7 Cu3 O9 90.4(2) . . ?
O7 Cu3 O5 95.6(2) 11 . ?
O7 Cu3 O5 95.6(2) . . ?
O9 Cu3 Cu2 83.96(18) 11 . ?
O9 Cu3 Cu2 83.96(18) . . ?
O9 Cu3 O9 86.1(4) . 11 ?
O9 Cu3 O5 98.1(3) . . ?
O9 Cu3 O5 98.1(3) 11 . ?
O5 Cu3 Cu2 177.1(3) . . ?
C16 O6 Cu2 116.8(6) . . ?
C1 O2 Cu1 121.7(5) . . ?
C17 O8 Cu2 123.6(7) . . ?
C1 O3 Cu1 125.9(6) . 14_565 ?
C16 O7 Cu3 122.0(5) . . ?
C17 O9 Cu3 122.1(7) . . ?
C15 C14 C13 120.7(9) . . ?
C15 C14 C16 113.0(9) . . ?
C13 C14 C16 126.3(8) . . ?
C14 C15 C10 124.7(8) . . ?
C14 C13 C12 114.2(9) . . ?
C1 C2 C4 122.2(9) . . ?
C3 C2 C1 119.1(9) . . ?
C3 C2 C4 118.0(8) . . ?
C6 C7 C8 124.4(10) . . ?
C5 C7 C6 119.3(10) . . ?
C5 C7 C8 116.1(11) . . ?
C15 C10 C9 130.9(8) . . ?
C15 C10 C11 114.8(11) . . ?
C11 C10 C9 114.3(11) . . ?
O2 C1 C2 111.9(8) . . ?
O3 C1 O2 123.8(9) . . ?
O3 C1 C2 124.0(7) . . ?
C5 C4 C2 115.1(8) . . ?
C3 C6 C7 119.8(8) . . ?
O6 C16 O7 132.8(9) . . ?
O6 C16 C14 117.9(7) . . ?
O7 C16 C14 109.3(8) . . ?
O8 C17 C18 113.5(9) . . ?
O9 C17 O8 125.6(12) . . ?
O9 C17 C18 119.9(10) . . ?
C13 C12 C25 104.5(11) . 14 ?
C11 C12 C13 123.4(11) . . ?
C11 C12 C25 131.8(12) . 14 ?
C21 C20 C18 111.2(15) . . ?
C18 C19 C23 113.4(12) . . ?
C8 C9 C10 170.9(10) . . ?
C2 C3 C6 123.0(8) . . ?
C12 C11 C10 121.1(14) . . ?
C9 C8 C7 176.5(12) . . ?
C22 C23 C19 116.3(11) . . ?
C20 C18 C17 109.3(12) . . ?
C19 C18 C17 119.5(11) . . ?
C19 C18 C20 130.2(11) . . ?
C23 C22 C24 106.0(15) . . ?
C21 C22 C23 118.9(14) . . ?
C21 C22 C24 134.2(14) . . ?
C7 C5 C4 123.8(10) . . ?
C22 C21 C20 127.2(16) . . ?
C25 C24 C22 168.3(15) . . ?
C24 C25 C12 175.2(13) . 16_545 ?

_olex2_submission_special_instructions 'No special instructions were received'
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.008 -0.002 -0.039 12201 3195 ' '
_platon_squeeze_details          
;
;

####################################################################### 
# 
# 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_UPC-35
_database_code_depnum_ccdc_archive 'CCDC 1835837'
_audit_update_record             
;
2018-05-02 deposited with the CCDC.
2018-06-29 downloaded from the CCDC.
;
_audit_creation_date             2018-03-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.13(C400 H208 Cu24 O120)'
_chemical_formula_sum            'C50 H26 Cu3 O15'
_chemical_formula_weight         1057.33
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Cu'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           140
_space_group_name_H-M_alt        'I 4/m c m'
_space_group_name_Hall           '-I 4 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'x, -y, -z+1/2'
'-x, -y, z'
'-y, -x, -z+1/2'
'y, x, -z+1/2'
'y, -x, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'x+1/2, -y+1/2, -z+1'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, -x+1/2, -z+1'
'y+1/2, x+1/2, -z+1'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1'
'-x, -y, -z'
'y, -x, -z'
'-x, y, z-1/2'
'x, y, -z'
'y, x, z-1/2'
'-y, -x, z-1/2'
'-y, x, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, x+1/2, z'
'-y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   31.3382(11)
_cell_length_b                   31.3382(11)
_cell_length_c                   39.0786(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     38378(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3093
_cell_measurement_temperature    273.45(10)
_cell_measurement_theta_max      46.5040
_cell_measurement_theta_min      4.4500
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.949
_exptl_absorpt_coefficient_mu    0.531
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4264
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0848
_diffrn_reflns_av_unetI/netI     0.1119
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            34407
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.059
_diffrn_reflns_theta_max         67.059
_diffrn_reflns_theta_min         3.616
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      273.45(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0450
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -25.00   4.00   1.00    4.04    --    0.00  97.00-130.00   29
  2  ω    -21.00  16.00   1.00    4.04    --    0.00  61.00 133.00   37
  3  ω     23.00 112.00   1.00   16.16    --   54.00-125.00  30.00   89
  4  ω     91.00 121.00   1.00   16.16    --   54.00  77.00 150.00   30
  5  ω     25.00  74.00   1.00   16.16    --   54.00-125.00-180.00   49
  6  ω    139.00 166.00   1.00   16.16    --  108.00  97.00-130.00   27
  7  ω    100.00 178.00   1.00   16.16    --  108.00 111.00 -60.00   78
  8  ω    114.00 163.00   1.00   16.16    --  108.00 111.00 -90.00   49
  9  ω     81.00 178.00   1.00   16.16    --  108.00  77.00 -30.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0460262000
_diffrn_orient_matrix_UB_12      0.0152757000
_diffrn_orient_matrix_UB_13      0.0066609000
_diffrn_orient_matrix_UB_21      0.0038614000
_diffrn_orient_matrix_UB_22      0.0317918000
_diffrn_orient_matrix_UB_23      -0.0298758000
_diffrn_orient_matrix_UB_31      -0.0170025000
_diffrn_orient_matrix_UB_32      -0.0341271000
_diffrn_orient_matrix_UB_33      -0.0248794000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2543
_reflns_number_total             8965
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.030
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.731
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         8965
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1478
_refine_ls_R_factor_gt           0.0640
_refine_ls_restrained_S_all      0.731
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0524P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1698
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H1A(0.25) H1B(0.25) H2A(0.25) H2B(0.25)
3.a Rotating group:
 O1(H1A,H1B), O2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C4(H4), C3(H3), C5(H5), C11(H11), C7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.37931(2) 0.12069(2) 0.0000 0.1084(4) Uani 1 4 d S T P . .
Cu3 Cu 0.0000 0.0000 0.21597(2) 0.1056(4) Uani 1 4 d S T P . .
Cu2 Cu 0.31960(3) 0.18040(3) 0.0000 0.1141(4) Uani 1 4 d S T P . .
O6 O 0.0000 0.0000 0.16086(9) 0.1133(14) Uani 1 4 d S T P . .
O5 O 0.06188(7) 0.00686(7) 0.22200(5) 0.1129(8) Uani 1 1 d . . . . .
O4 O 0.34392(9) 0.09381(8) 0.03570(5) 0.1175(9) Uani 1 1 d . . . . .
O3 O 0.29285(8) 0.14574(9) 0.03535(5) 0.1227(9) Uani 1 1 d . . . . .
O1 O 0.42772(11) 0.07228(11) 0.0000 0.1359(17) Uani 1 4 d S T P . .
H1A H 0.4544 0.0584 0.0234 0.204 Uiso 0.25 1 d GR . . . .
H1B H 0.4404 0.0443 -0.0230 0.204 Uiso 0.25 1 d GR . . . .
O2 O 0.27133(12) 0.22867(12) 0.0000 0.1517(19) Uani 1 4 d S T P . .
H2A H 0.2454 0.2321 0.0156 0.228 Uiso 0.25 1 d GR . . . .
H2B H 0.2685 0.2550 -0.0152 0.228 Uiso 0.25 1 d GR . . . .
C13 C 0.12764(19) 0.0000 0.2500 0.1179(18) Uani 1 2 d S T P . .
C1 C 0.31151(14) 0.11300(15) 0.04599(9) 0.1045(12) Uani 1 1 d . . . . .
C2 C 0.28935(13) 0.09010(14) 0.07695(9) 0.1098(12) Uani 1 1 d . . . . .
C12 C 0.15009(14) 0.01261(13) 0.22064(9) 0.1400(16) Uani 1 1 d . . . . .
H12 H 0.1354 0.0218 0.2013 0.168 Uiso 1 1 calc R . . . .
C14 C 0.0812(2) 0.0000 0.2500 0.132(2) Uani 1 2 d S T P . .
C4 C 0.30925(14) 0.05541(16) 0.09160(10) 0.1551(18) Uani 1 1 d . . . . .
H4 H 0.3345 0.0442 0.0829 0.186 Uiso 1 1 calc R . . . .
C3 C 0.25273(15) 0.10846(15) 0.08909(9) 0.1500(17) Uani 1 1 d . . . . .
H3 H 0.2406 0.1320 0.0783 0.180 Uiso 1 1 calc R . . . .
C5 C 0.28864(16) 0.03770(18) 0.12113(11) 0.174(2) Uani 1 1 d . . . . .
H5 H 0.3000 0.0135 0.1314 0.209 Uiso 1 1 calc R . . . .
C10 C 0.19325(16) 0.01131(16) 0.22068(9) 0.1567(18) Uani 1 1 d . . . . .
C8 C 0.23235(14) 0.03820(16) 0.16526(10) 0.1592(19) Uani 1 1 d . . . . .
C9 C 0.21617(13) 0.02580(17) 0.19025(10) 0.1663(19) Uani 1 1 d . . . . .
C11 C 0.21760(18) 0.0000 0.2500 0.173(3) Uani 1 2 d S T P . .
H11 H 0.2473 0.0000 0.2500 0.208 Uiso 1 2 calc RS T P . .
C7 C 0.23377(14) 0.09021(18) 0.11902(11) 0.178(2) Uani 1 1 d . . . . .
H7 H 0.2088 0.1018 0.1278 0.214 Uiso 1 1 calc R . . . .
C6 C 0.25196(17) 0.05617(18) 0.13458(10) 0.1446(17) 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 Cu2 2.6462(16) . ?
Cu1 O4 1.972(2) 20 ?
Cu1 O4 1.971(2) . ?
Cu1 O4 1.972(2) 13_554 ?
Cu1 O4 1.972(2) 30 ?
Cu1 O1 2.145(5) . ?
Cu3 Cu3 2.6599(15) 3 ?
Cu3 O6 2.154(4) . ?
Cu3 O5 1.965(2) 7 ?
Cu3 O5 1.965(2) . ?
Cu3 O5 1.965(2) 4 ?
Cu3 O5 1.965(2) 2 ?
Cu2 O3 1.947(2) . ?
Cu2 O3 1.947(2) 20 ?
Cu2 O3 1.947(2) 13_554 ?
Cu2 O3 1.947(2) 30 ?
Cu2 O2 2.140(5) . ?
O5 C14 1.269(3) . ?
O4 C1 1.247(4) . ?
O3 C1 1.252(4) . ?
C13 C12 1.403(4) . ?
C13 C12 1.403(4) 3 ?
C13 C14 1.455(6) . ?
C1 C2 1.569(5) . ?
C2 C4 1.378(5) . ?
C2 C3 1.369(4) . ?
C12 C10 1.353(5) . ?
C14 O5 1.269(3) 3 ?
C4 C5 1.434(5) . ?
C3 C7 1.431(5) . ?
C5 C6 1.390(5) . ?
C10 C9 1.461(5) . ?
C10 C11 1.422(5) . ?
C8 C9 1.167(5) . ?
C8 C6 1.461(5) . ?
C11 C10 1.422(5) 3 ?
C7 C6 1.354(5) . ?

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
O4 Cu1 Cu2 84.51(9) 30 . ?
O4 Cu1 Cu2 84.50(9) . . ?
O4 Cu1 Cu2 84.51(9) 20 . ?
O4 Cu1 Cu2 84.51(9) 13_554 . ?
O4 Cu1 O4 90.10(13) 30 13_554 ?
O4 Cu1 O4 88.85(13) 30 . ?
O4 Cu1 O4 90.10(13) . 20 ?
O4 Cu1 O4 169.01(18) 30 20 ?
O4 Cu1 O4 88.85(13) 13_554 20 ?
O4 Cu1 O4 169.01(18) 13_554 . ?
O4 Cu1 O1 95.49(9) 30 . ?
O4 Cu1 O1 95.49(9) 20 . ?
O4 Cu1 O1 95.49(9) 13_554 . ?
O4 Cu1 O1 95.50(9) . . ?
O1 Cu1 Cu2 180.00(14) . . ?
O6 Cu3 Cu3 180.0 . 3 ?
O5 Cu3 Cu3 83.11(6) 7 3 ?
O5 Cu3 Cu3 83.11(6) 4 3 ?
O5 Cu3 Cu3 83.11(6) 2 3 ?
O5 Cu3 Cu3 83.11(6) . 3 ?
O5 Cu3 O6 96.89(6) . . ?
O5 Cu3 O6 96.89(6) 7 . ?
O5 Cu3 O6 96.89(6) 2 . ?
O5 Cu3 O6 96.89(6) 4 . ?
O5 Cu3 O5 89.175(14) 2 . ?
O5 Cu3 O5 89.177(14) 7 . ?
O5 Cu3 O5 166.22(12) 4 . ?
O5 Cu3 O5 89.176(14) 4 2 ?
O5 Cu3 O5 166.22(12) 2 7 ?
O5 Cu3 O5 89.176(14) 4 7 ?
O3 Cu2 Cu1 84.84(9) 20 . ?
O3 Cu2 Cu1 84.84(9) 13_554 . ?
O3 Cu2 Cu1 84.84(9) . . ?
O3 Cu2 Cu1 84.84(9) 30 . ?
O3 Cu2 O3 169.69(18) . 13_554 ?
O3 Cu2 O3 88.69(15) 20 13_554 ?
O3 Cu2 O3 90.39(15) . 20 ?
O3 Cu2 O3 169.69(18) 30 20 ?
O3 Cu2 O3 90.39(15) 30 13_554 ?
O3 Cu2 O3 88.68(15) . 30 ?
O3 Cu2 O2 95.16(9) 20 . ?
O3 Cu2 O2 95.16(9) 13_554 . ?
O3 Cu2 O2 95.16(9) 30 . ?
O3 Cu2 O2 95.16(9) . . ?
O2 Cu2 Cu1 180.00(15) . . ?
C14 O5 Cu3 123.8(3) . . ?
C1 O4 Cu1 118.7(3) . . ?
C1 O3 Cu2 119.4(3) . . ?
C12 C13 C12 119.8(5) . 3 ?
C12 C13 C14 120.1(3) 3 . ?
C12 C13 C14 120.1(3) . . ?
O4 C1 O3 132.0(4) . . ?
O4 C1 C2 112.9(4) . . ?
O3 C1 C2 115.1(4) . . ?
C4 C2 C1 118.7(4) . . ?
C3 C2 C1 116.5(4) . . ?
C3 C2 C4 124.5(4) . . ?
C10 C12 C13 119.5(4) . . ?
O5 C14 O5 123.0(6) . 3 ?
O5 C14 C13 118.5(3) . . ?
O5 C14 C13 118.5(3) 3 . ?
C2 C4 C5 115.8(4) . . ?
C2 C3 C7 117.6(4) . . ?
C6 C5 C4 121.0(5) . . ?
C12 C10 C9 118.8(4) . . ?
C12 C10 C11 123.0(4) . . ?
C11 C10 C9 118.0(4) . . ?
C9 C8 C6 176.8(6) . . ?
C8 C9 C10 176.2(5) . . ?
C10 C11 C10 115.1(5) . 3 ?
C6 C7 C3 120.5(4) . . ?
C5 C6 C8 119.9(5) . . ?
C7 C6 C5 120.4(4) . . ?
C7 C6 C8 119.7(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.251
_oxdiff_exptl_absorpt_empirical_full_min 0.674
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.001 -0.006 -0.004 31798 6412 ' '
_platon_squeeze_details          
;
;
