#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/81/1508119.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1508119
loop_
_publ_author_name
'Li, Jian-Rong'
'Zhou, Hong-Cai'
_publ_section_title
;
 Bridging-ligand-substitution strategy for the preparation of
 metal-organic polyhedra.
;
_journal_issue                   10
_journal_name_full               'Nature chemistry'
_journal_page_first              893
_journal_page_last               898
_journal_paper_doi               10.1038/nchem.803
_journal_volume                  2
_journal_year                    2010
_chemical_formula_moiety         'C192 H96 Cu24 O120'
_chemical_formula_sum            'C192 H96 Cu24 O120'
_chemical_formula_weight         5847.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.1900(10)
_cell_angle_beta                 115.5470(10)
_cell_angle_gamma                98.0710(10)
_cell_formula_units_Z            1
_cell_length_a                   24.3386(18)
_cell_length_b                   24.4267(18)
_cell_length_c                   25.442(3)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      22.12
_cell_measurement_theta_min      2.30
_cell_volume                     11774.0(19)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_av_sigmaI/netI    0.0977
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            121616
_diffrn_reflns_theta_full        25.81
_diffrn_reflns_theta_max         25.81
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.8254
_exptl_absorpt_correction_T_min  0.8088
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.825
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2904
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         2.565
_refine_diff_density_min         -0.934
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1369
_refine_ls_number_reflns         44979
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1092
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0300P)²+18.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1315
_refine_ls_wR_factor_ref         0.1389
_reflns_number_gt                21948
_reflns_number_total             44979
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            nchem.803-s10.cif
_cod_data_source_block           str9_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               1508119
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Cu1 Cu -0.23091(3) 0.05288(3) -0.06649(3) 0.04888(17) Uani 1 1 d .
Cu2 Cu -0.17570(3) 0.16389(3) -0.05076(3) 0.05132(18) Uani 1 1 d .
Cu3 Cu -0.05271(3) 0.07042(3) -0.38256(3) 0.05043(17) Uani 1 1 d .
Cu4 Cu -0.03839(3) 0.17730(3) -0.28764(3) 0.05031(17) Uani 1 1 d .
Cu5 Cu 0.17786(3) 0.51539(3) -0.31202(3) 0.04753(17) Uani 1 1 d .
Cu6 Cu 0.12820(3) 0.51148(3) -0.23825(3) 0.05108(18) Uani 1 1 d .
Cu7 Cu -0.23886(3) 0.63290(3) -0.36984(3) 0.04296(16) Uani 1 1 d .
Cu8 Cu -0.17828(3) 0.60092(3) -0.27787(3) 0.04806(17) Uani 1 1 d .
Cu9 Cu -0.40903(3) 0.62809(3) -0.05384(3) 0.04996(18) Uani 1 1 d .
Cu10 Cu -0.30330(3) 0.60169(3) -0.03989(3) 0.05215(18) Uani 1 1 d .
Cu11 Cu -0.46829(3) 0.18789(3) -0.42740(3) 0.05530(19) Uani 1 1 d .
Cu12 Cu -0.35038(3) 0.26247(3) -0.32071(3) 0.05803(19) Uani 1 1 d .
O1 O -0.20458(16) 0.01923(17) -0.13168(16) 0.0543(9) Uani 1 1 d .
O2 O -0.15100(17) 0.11466(19) -0.11187(17) 0.0616(10) Uani 1 1 d .
O3 O -0.08157(18) 0.03619(18) -0.33656(18) 0.0694(11) Uani 1 1 d .
O4 O -0.07206(17) 0.12596(19) -0.25760(17) 0.0593(10) Uani 1 1 d .
O5 O -0.0226(2) 0.12614(19) -0.41092(18) 0.0732(12) Uani 1 1 d .
O6 O -0.00850(18) 0.21578(17) -0.32967(19) 0.0628(10) Uani 1 1 d .
O7 O 0.12879(17) 0.42389(17) -0.36522(16) 0.0582(10) Uani 1 1 d .
O8 O 0.08928(17) 0.42062(17) -0.30114(18) 0.0601(10) Uani 1 1 d .
O9 O 0.09677(16) 0.52829(19) -0.36238(17) 0.0635(11) Uani 1 1 d .
O10 O 0.05646(16) 0.52379(19) -0.29987(18) 0.0621(11) Uani 1 1 d .
O11 O -0.18385(16) 0.60715(17) -0.40397(16) 0.0546(9) Uani 1 1 d .
O12 O -0.13644(16) 0.57403(18) -0.32982(18) 0.0611(10) Uani 1 1 d .
O13 O -0.28737(15) 0.65821(15) -0.32688(16) 0.0486(9) Uani 1 1 d .
O14 O -0.23326(17) 0.63527(17) -0.24604(17) 0.0565(10) Uani 1 1 d .
O15 O -0.39660(16) 0.66124(17) -0.10922(16) 0.0584(10) Uani 1 1 d .
O16 O -0.31138(17) 0.6329(2) -0.10129(17) 0.0668(11) Uani 1 1 d .
O17 O -0.40213(17) 0.58895(19) 0.00264(17) 0.0653(11) Uani 1 1 d .
O18 O -0.30951(16) 0.57194(18) 0.01900(17) 0.0596(10) Uani 1 1 d .
O19 O -0.24852(16) 0.49708(16) 0.24524(16) 0.0528(9) Uani 1 1 d .
O20 O -0.20608(16) 0.50171(18) 0.18504(16) 0.0580(10) Uani 1 1 d .
O21 O -0.21738(18) 0.39318(18) 0.24983(19) 0.0677(11) Uani 1 1 d .
O22 O -0.1757(2) 0.39716(18) 0.18781(17) 0.0669(11) Uani 1 1 d .
O23 O -0.24865(18) 0.10822(19) 0.00046(19) 0.0717(11) Uani 1 1 d .
O24 O -0.20693(18) 0.20075(17) 0.00848(18) 0.0637(10) Uani 1 1 d .
O25 O -0.31150(16) 0.04778(18) -0.13735(17) 0.0648(10) Uani 1 1 d .
O26 O -0.26255(17) 0.13934(18) -0.12803(18) 0.0657(11) Uani 1 1 d .
O27 O -0.46932(17) 0.13817(16) -0.38165(18) 0.0692(11) Uani 1 1 d .
O28 O -0.36815(17) 0.20155(17) -0.29325(17) 0.0682(11) Uani 1 1 d .
O29 O -0.45003(16) 0.24708(16) -0.45747(17) 0.0591(10) Uani 1 1 d .
O30 O -0.35087(16) 0.31248(17) -0.36525(19) 0.0679(11) Uani 1 1 d .
O31 O -0.29796(16) 0.54328(16) -0.41727(16) 0.0531(9) Uani 1 1 d .
O32 O -0.24823(17) 0.51939(16) -0.33566(18) 0.0605(10) Uani 1 1 d .
O33 O 0.16574(15) 0.28333(16) 0.29958(16) 0.0563(10) Uani 1 1 d .
O34 O 0.11326(15) 0.31328(17) 0.22599(16) 0.0583(10) Uani 1 1 d .
O35 O -0.14282(16) 0.07317(17) 0.00604(16) 0.0604(10) Uani 1 1 d .
O36 O -0.09840(15) 0.16944(17) 0.02476(16) 0.0562(10) Uani 1 1 d .
O37 O 0.34882(16) 0.29106(18) -0.02562(16) 0.0672(11) Uani 1 1 d .
O38 O 0.25840(16) 0.31120(18) -0.03474(16) 0.0593(10) Uani 1 1 d .
O39 O 0.03801(17) 0.08734(18) -0.31977(18) 0.0695(11) Uani 1 1 d .
O40 O 0.04848(16) 0.17565(18) -0.23865(16) 0.0607(10) Uani 1 1 d .
O41 O -0.14052(18) 0.06850(18) -0.43302(18) 0.0704(11) Uani 1 1 d .
O42 O -0.12954(17) 0.15862(17) -0.35380(18) 0.0594(10) Uani 1 1 d .
O43 O -0.42167(16) 0.14075(16) -0.46248(18) 0.0684(11) Uani 1 1 d .
O44 O -0.32112(17) 0.20664(18) -0.3728(2) 0.0757(12) Uani 1 1 d .
O45 O -0.49511(18) 0.24735(18) -0.37427(19) 0.0684(11) Uani 1 1 d .
O46 O -0.39465(19) 0.30963(17) -0.28403(18) 0.0703(11) Uani 1 1 d .
O47 O -0.45527(17) 0.54237(18) -0.13131(17) 0.0598(10) Uani 1 1 d .
O48 O -0.36606(19) 0.51813(18) -0.11678(18) 0.0663(11) Uani 1 1 d .
O49 O -0.2735(2) -0.0336(2) -0.0707(3) 0.1243(13) Uani 1 1 d .
O50 O -0.1326(2) 0.2492(2) -0.0473(3) 0.1243(13) Uani 1 1 d .
O51 O -0.07078(18) -0.01963(17) -0.4593(2) 0.0753(12) Uani 1 1 d .
O52 O -0.0161(3) 0.2708(2) -0.2094(2) 0.1174(18) Uani 1 1 d .
O53 O 0.22207(15) 0.51748(18) -0.36982(17) 0.0785(13) Uani 1 1 d .
O54 O 0.0849(3) 0.5178(3) -0.1774(3) 0.159(3) Uani 1 1 d .
O55 O -0.29407(16) 0.65750(17) -0.44535(14) 0.0679(12) Uani 1 1 d .
O56 O -0.1282(3) 0.5742(3) -0.2036(3) 0.153(2) Uani 1 1 d .
O57 O -0.49697(17) 0.64669(18) -0.0722(2) 0.0813(13) Uani 1 1 d .
O58 O -0.2196(2) 0.5763(3) -0.0374(3) 0.142(2) Uani 1 1 d .
O59 O -0.57017(18) 0.1242(2) -0.5126(2) 0.0941(15) Uani 1 1 d .
O60 O -0.2520(2) 0.3180(2) -0.2338(2) 0.132(2) Uani 1 1 d .
C1 C -0.1727(3) 0.0548(3) -0.1411(3) 0.0588(15) Uani 1 1 d .
C2 C -0.1564(2) 0.0227(3) -0.1948(3) 0.0534(14) Uani 1 1 d .
C3 C -0.1726(2) -0.0415(3) -0.2271(3) 0.0537(14) Uani 1 1 d .
H3A H -0.1923 -0.0664 -0.2144 0.064 Uiso 1 1 calc R
C4 C -0.1616(2) -0.0712(3) -0.2771(3) 0.0614(15) Uani 1 1 d .
H4A H -0.1726 -0.1159 -0.2981 0.074 Uiso 1 1 calc R
C5 C -0.1339(2) -0.0352(3) -0.2969(3) 0.0555(15) Uani 1 1 d .
H5A H -0.1273 -0.0553 -0.3326 0.067 Uiso 1 1 calc R
C6 C -0.1167(2) 0.0283(3) -0.2651(2) 0.0519(14) Uani 1 1 d .
C7 C -0.1282(2) 0.0584(3) -0.2139(2) 0.0581(15) Uani 1 1 d .
H7A H -0.1167 0.1031 -0.1924 0.070 Uiso 1 1 calc R
C8 C -0.0878(2) 0.0677(3) -0.2882(3) 0.0490(13) Uani 1 1 d .
C9 C -0.0068(3) 0.1844(3) -0.3801(3) 0.0616(16) Uani 1 1 d .
C10 C 0.0142(2) 0.22417(18) -0.4077(2) 0.0979(10) Uani 1 1 d G
C11 C 0.0030(2) 0.19479(14) -0.47188(19) 0.0979(10) Uani 1 1 d G
H11A H -0.0171 0.1499 -0.4988 0.118 Uiso 1 1 calc R
C12 C 0.0212(2) 0.23104(18) -0.49669(16) 0.0979(10) Uani 1 1 d G
H12A H 0.0135 0.2110 -0.5406 0.118 Uiso 1 1 calc R
C13 C 0.0506(2) 0.29667(18) -0.4573(2) 0.0979(10) Uani 1 1 d G
H13A H 0.0631 0.3214 -0.4743 0.118 Uiso 1 1 calc R
C14 C 0.0618(2) 0.32605(14) -0.39311(19) 0.0979(10) Uani 1 1 d G
C15 C 0.0436(2) 0.28980(19) -0.36831(16) 0.0979(10) Uani 1 1 d G
H15A H 0.0513 0.3099 -0.3244 0.118 Uiso 1 1 calc R
C16 C 0.0968(3) 0.3955(3) -0.3497(3) 0.0512(14) Uani 1 1 d .
C17 C 0.0557(2) 0.5314(3) -0.3451(3) 0.0551(15) Uani 1 1 d .
C18 C -0.0022(2) 0.5461(3) -0.3868(3) 0.0563(15) Uani 1 1 d .
C19 C -0.0090(3) 0.5535(3) -0.4390(3) 0.0704(18) Uani 1 1 d .
H19A H 0.0222 0.5486 -0.4516 0.085 Uiso 1 1 calc R
C20 C -0.0610(3) 0.5683(3) -0.4748(3) 0.081(2) Uani 1 1 d .
H20A H -0.0657 0.5719 -0.5123 0.097 Uiso 1 1 calc R
C21 C -0.1044(3) 0.5773(3) -0.4563(3) 0.0591(15) Uani 1 1 d .
H21A H -0.1391 0.5886 -0.4799 0.071 Uiso 1 1 calc R
C22 C -0.0984(2) 0.5702(2) -0.4024(2) 0.0491(13) Uani 1 1 d .
C23 C -0.0472(2) 0.5539(3) -0.3677(3) 0.0575(15) Uani 1 1 d .
H23A H -0.0433 0.5483 -0.3315 0.069 Uiso 1 1 calc R
C24 C -0.1430(2) 0.5847(3) -0.3761(3) 0.0503(14) Uani 1 1 d .
C25 C -0.2768(3) 0.6529(2) -0.2762(2) 0.0503(14) Uani 1 1 d .
C26 C -0.3195(2) 0.6724(2) -0.2491(2) 0.0478(13) Uani 1 1 d .
C27 C -0.3651(3) 0.6960(3) -0.2766(3) 0.0572(15) Uani 1 1 d .
H27A H -0.3686 0.7034 -0.3119 0.069 Uiso 1 1 calc R
C28 C -0.4065(3) 0.7094(3) -0.2530(3) 0.0591(15) Uani 1 1 d .
H28A H -0.4370 0.7274 -0.2710 0.071 Uiso 1 1 calc R
C29 C -0.4031(3) 0.6965(2) -0.2037(3) 0.0531(14) Uani 1 1 d .
H29A H -0.4324 0.7041 -0.1887 0.064 Uiso 1 1 calc R
C30 C -0.3568(2) 0.6721(2) -0.1757(2) 0.0457(13) Uani 1 1 d .
C31 C -0.3144(2) 0.6613(2) -0.1979(2) 0.0432(12) Uani 1 1 d .
H31A H -0.2818 0.6461 -0.1780 0.052 Uiso 1 1 calc R
C32 C -0.3543(3) 0.6528(3) -0.1247(3) 0.0579(16) Uani 1 1 d .
C33 C -0.3564(2) 0.5709(3) 0.0282(2) 0.0516(14) Uani 1 1 d .
C34 C -0.3589(2) 0.5461(2) 0.0732(2) 0.0461(13) Uani 1 1 d .
C35 C -0.4135(3) 0.5357(3) 0.0768(2) 0.0558(15) Uani 1 1 d .
H35A H -0.4500 0.5433 0.0504 0.067 Uiso 1 1 calc R
C36 C -0.4153(3) 0.5140(3) 0.1191(3) 0.0705(18) Uani 1 1 d .
H36A H -0.4532 0.5068 0.1216 0.085 Uiso 1 1 calc R
C37 C -0.3632(3) 0.5027(3) 0.1576(3) 0.0611(16) Uani 1 1 d .
H37A H -0.3652 0.4879 0.1866 0.073 Uiso 1 1 calc R
C38 C -0.3078(2) 0.5126(2) 0.1544(2) 0.0458(13) Uani 1 1 d .
C39 C -0.3064(2) 0.5333(2) 0.1114(2) 0.0459(13) Uani 1 1 d .
H39A H -0.2690 0.5389 0.1077 0.055 Uiso 1 1 calc R
C40 C -0.2491(3) 0.5028(2) 0.1995(3) 0.0493(13) Uani 1 1 d .
C41 C -0.2065(3) 0.3679(3) 0.2028(3) 0.0622(16) Uani 1 1 d .
C42 C -0.2366(3) 0.2959(3) 0.1627(3) 0.0764(8) Uani 1 1 d .
C43 C -0.2710(3) 0.2619(3) 0.1773(3) 0.0764(8) Uani 1 1 d .
H43A H -0.2784 0.2830 0.2121 0.092 Uiso 1 1 calc R
C44 C -0.2954(3) 0.1962(3) 0.1410(3) 0.0764(8) Uani 1 1 d .
H44A H -0.3205 0.1719 0.1500 0.092 Uiso 1 1 calc R
C45 C -0.2826(3) 0.1657(3) 0.0908(3) 0.0764(8) Uani 1 1 d .
H45A H -0.2982 0.1207 0.0665 0.092 Uiso 1 1 calc R
C46 C -0.2483(3) 0.2005(3) 0.0773(3) 0.0764(8) Uani 1 1 d .
C47 C -0.2252(3) 0.2650(3) 0.1117(3) 0.0764(8) Uani 1 1 d .
H47A H -0.2015 0.2889 0.1012 0.092 Uiso 1 1 calc R
C48 C -0.2332(3) 0.1664(3) 0.0243(3) 0.0600(16) Uani 1 1 d .
C49 C -0.3105(3) 0.0900(3) -0.1545(3) 0.0607(16) Uani 1 1 d .
C50 C -0.37223(14) 0.08158(18) -0.21338(15) 0.0595(15) Uani 1 1 d G
C51 C -0.43129(19) 0.03515(17) -0.24006(19) 0.0776(19) Uani 1 1 d G
H51A H -0.4331 0.0087 -0.2210 0.093 Uiso 1 1 calc R
C52 C -0.48765(14) 0.02745(17) -0.2946(2) 0.085(2) Uani 1 1 d G
H52A H -0.5280 -0.0043 -0.3128 0.102 Uiso 1 1 calc R
C53 C -0.48496(14) 0.06619(19) -0.32249(16) 0.080(2) Uani 1 1 d G
H53A H -0.5235 0.0609 -0.3598 0.095 Uiso 1 1 calc R
C54 C -0.42591(17) 0.11262(17) -0.29581(18) 0.0665(17) Uani 1 1 d G
C55 C -0.36954(13) 0.12031(16) -0.24126(17) 0.0660(17) Uani 1 1 d G
H55A H -0.3292 0.1520 -0.2230 0.079 Uiso 1 1 calc R
C56 C -0.4191(3) 0.1540(3) -0.3264(3) 0.0711(18) Uani 1 1 d .
C57 C -0.3990(3) 0.2972(2) -0.4224(3) 0.0510(14) Uani 1 1 d .
C58 C -0.3964(3) 0.3405(3) -0.4496(3) 0.0540(14) Uani 1 1 d .
C59 C -0.4447(3) 0.3232(3) -0.5130(3) 0.0574(15) Uani 1 1 d .
H59A H -0.4794 0.2832 -0.5394 0.069 Uiso 1 1 calc R
C60 C -0.4431(3) 0.3644(3) -0.5393(3) 0.0642(16) Uani 1 1 d .
H60A H -0.4753 0.3515 -0.5842 0.077 Uiso 1 1 calc R
C61 C -0.3942(3) 0.4241(3) -0.4991(3) 0.0545(14) Uani 1 1 d .
H61A H -0.3945 0.4528 -0.5159 0.065 Uiso 1 1 calc R
C62 C -0.3454(2) 0.4422(2) -0.4354(3) 0.0461(13) Uani 1 1 d .
C63 C -0.3465(2) 0.4003(3) -0.4104(3) 0.0502(13) Uani 1 1 d .
H63A H -0.3130 0.4125 -0.3664 0.060 Uiso 1 1 calc R
C64 C -0.2934(2) 0.5066(3) -0.3924(3) 0.0476(13) Uani 1 1 d .
C65 C 0.1197(2) 0.2735(3) 0.2449(3) 0.0499(14) Uani 1 1 d .
C66 C 0.0679(2) 0.2106(3) 0.2009(2) 0.0547(14) Uani 1 1 d .
C67 C 0.0717(3) 0.1619(3) 0.2156(3) 0.089(2) Uani 1 1 d .
H67A H 0.1093 0.1699 0.2554 0.107 Uiso 1 1 calc R
C68 C 0.0232(3) 0.1014(3) 0.1749(3) 0.089(2) Uani 1 1 d .
H68A H 0.0276 0.0690 0.1866 0.107 Uiso 1 1 calc R
C69 C -0.0316(3) 0.0900(3) 0.1170(3) 0.0693(17) Uani 1 1 d .
H69A H -0.0654 0.0493 0.0887 0.083 Uiso 1 1 calc R
C70 C -0.0376(2) 0.1382(3) 0.0998(2) 0.0520(14) Uani 1 1 d .
C71 C 0.0122(2) 0.1982(3) 0.1412(2) 0.0512(14) Uani 1 1 d .
H71A H 0.0084 0.2306 0.1293 0.061 Uiso 1 1 calc R
C72 C -0.0973(2) 0.1260(3) 0.0383(2) 0.0482(13) Uani 1 1 d .
C73 C 0.2858(3) 0.2774(3) -0.0553(2) 0.0581(16) Uani 1 1 d .
C74 C 0.24467(17) 0.21306(16) -0.11721(15) 0.0871(9) Uani 1 1 d G
C75 C 0.27140(13) 0.1686(2) -0.13743(17) 0.0871(9) Uani 1 1 d G
H75A H 0.3163 0.1765 -0.1098 0.105 Uiso 1 1 calc R
C76 C 0.23236(18) 0.11252(18) -0.19803(19) 0.0871(9) Uani 1 1 d G
H76A H 0.2506 0.0821 -0.2119 0.105 Uiso 1 1 calc R
C77 C 0.16659(17) 0.10091(16) -0.23842(15) 0.0871(9) Uani 1 1 d G
H77A H 0.1399 0.0626 -0.2798 0.105 Uiso 1 1 calc R
C78 C 0.13987(13) 0.1454(2) -0.21820(18) 0.0871(9) Uani 1 1 d G
C79 C 0.17891(18) 0.20144(18) -0.15760(19) 0.0871(9) Uani 1 1 d G
H79A H 0.1606 0.2318 -0.1438 0.105 Uiso 1 1 calc R
C80 C 0.0699(3) 0.1364(3) -0.2622(3) 0.0629(16) Uani 1 1 d .
C81 C -0.1618(3) 0.1083(3) -0.4097(3) 0.0570(15) Uani 1 1 d .
C82 C -0.2333(3) 0.0963(3) -0.4525(3) 0.0737(18) Uani 1 1 d .
C83 C -0.2731(3) 0.0452(3) -0.5180(3) 0.084(2) Uani 1 1 d .
H83A H -0.2548 0.0188 -0.5381 0.101 Uiso 1 1 calc R
C84 C -0.3369(3) 0.0342(3) -0.5518(4) 0.100(2) Uani 1 1 d .
H84A H -0.3633 0.0004 -0.5967 0.120 Uiso 1 1 calc R
C85 C -0.3657(3) 0.0697(3) -0.5245(4) 0.089(2) Uani 1 1 d .
H85A H -0.4115 0.0595 -0.5499 0.106 Uiso 1 1 calc R
C86 C -0.3292(3) 0.1196(3) -0.4609(3) 0.0597(15) Uani 1 1 d .
C87 C -0.2630(3) 0.1340(3) -0.4235(3) 0.0614(16) Uani 1 1 d .
H87A H -0.2373 0.1685 -0.3791 0.074 Uiso 1 1 calc R
C88 C -0.3588(3) 0.1595(3) -0.4288(3) 0.0660(17) Uani 1 1 d .
C89 C -0.4545(3) 0.2969(3) -0.3162(3) 0.0604(16) Uani 1 1 d .
C90 C -0.4836(2) 0.34006(17) -0.2880(2) 0.0630(16) Uani 1 1 d G
C91 C -0.55104(19) 0.32264(16) -0.31918(18) 0.094(2) Uani 1 1 d G
H91A H -0.5788 0.2822 -0.3576 0.112 Uiso 1 1 calc R
C92 C -0.57793(14) 0.3645(2) -0.2942(2) 0.098(2) Uani 1 1 d G
H92A H -0.6240 0.3526 -0.3155 0.117 Uiso 1 1 calc R
C93 C -0.5373(2) 0.4237(2) -0.2379(2) 0.083(2) Uani 1 1 d G
H93A H -0.5557 0.4523 -0.2209 0.099 Uiso 1 1 calc R
C94 C -0.46987(19) 0.44111(15) -0.20674(16) 0.0622(16) Uani 1 1 d G
C95 C -0.44298(14) 0.39930(19) -0.23174(18) 0.0601(15) Uani 1 1 d G
H95A H -0.3969 0.4112 -0.2104 0.072 Uiso 1 1 calc R
C96 C -0.4261(3) 0.5066(3) -0.1461(3) 0.0537(14) Uani 1 1 d .
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'
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
O25 Cu1 O35 169.22(16) . .
O25 Cu1 O1 88.84(15) . .
O35 Cu1 O1 89.77(14) . .
O25 Cu1 O23 88.85(16) . .
O35 Cu1 O23 89.73(15) . .
O1 Cu1 O23 164.97(16) . .
O25 Cu1 O49 96.12(18) . .
O35 Cu1 O49 94.65(18) . .
O1 Cu1 O49 100.14(19) . .
O23 Cu1 O49 94.88(19) . .
O25 Cu1 Cu2 86.41(11) . .
O35 Cu1 Cu2 82.81(11) . .
O1 Cu1 Cu2 83.91(11) . .
O23 Cu1 Cu2 81.12(12) . .
O49 Cu1 Cu2 175.25(16) . .
O24 Cu2 O2 171.29(17) . .
O24 Cu2 O26 89.31(16) . .
O2 Cu2 O26 89.29(16) . .
O24 Cu2 O36 89.38(15) . .
O2 Cu2 O36 89.96(15) . .
O26 Cu2 O36 166.40(15) . .
O24 Cu2 O50 97.77(19) . .
O2 Cu2 O50 90.92(19) . .
O26 Cu2 O50 95.42(18) . .
O36 Cu2 O50 98.17(18) . .
O24 Cu2 Cu1 86.90(12) . .
O2 Cu2 Cu1 84.39(11) . .
O26 Cu2 Cu1 81.96(11) . .
O36 Cu2 Cu1 84.45(11) . .
O50 Cu2 Cu1 174.64(16) . .
O41 Cu3 O39 169.61(16) . .
O41 Cu3 O5 88.53(17) . .
O39 Cu3 O5 89.45(17) . .
O41 Cu3 O3 88.69(17) . .
O39 Cu3 O3 90.52(16) . .
O5 Cu3 O3 164.37(17) . .
O41 Cu3 O51 93.54(15) . .
O39 Cu3 O51 96.84(15) . .
O5 Cu3 O51 99.78(15) . .
O3 Cu3 O51 95.74(15) . .
O41 Cu3 Cu4 83.93(12) . .
O39 Cu3 Cu4 85.73(11) . .
O5 Cu3 Cu4 83.95(12) . .
O3 Cu3 Cu4 80.46(11) . .
O51 Cu3 Cu4 175.46(10) . .
O6 Cu4 O4 170.91(16) . .
O6 Cu4 O40 89.74(16) . .
O4 Cu4 O40 90.25(15) . .
O6 Cu4 O42 89.77(15) . .
O4 Cu4 O42 88.04(15) . .
O40 Cu4 O42 165.94(15) . .
O6 Cu4 O52 90.70(18) . .
O4 Cu4 O52 98.37(18) . .
O40 Cu4 O52 93.92(18) . .
O42 Cu4 O52 100.13(17) . .
O6 Cu4 Cu3 83.46(11) . .
O4 Cu4 Cu3 87.53(11) . .
O40 Cu4 Cu3 82.09(11) . .
O42 Cu4 Cu3 83.90(11) . .
O52 Cu4 Cu3 172.93(15) . .
O7 Cu5 O21 168.55(16) . 2_565
O7 Cu5 O9 88.70(15) . .
O21 Cu5 O9 88.16(16) 2_565 .
O7 Cu5 O19 90.39(14) . 2_565
O21 Cu5 O19 89.48(15) 2_565 2_565
O9 Cu5 O19 163.42(14) . 2_565
O7 Cu5 O53 95.49(14) . .
O21 Cu5 O53 95.89(15) 2_565 .
O9 Cu5 O53 99.54(14) . .
O19 Cu5 O53 97.03(14) 2_565 .
O7 Cu5 Cu6 84.28(10) . .
O21 Cu5 Cu6 84.41(12) 2_565 .
O9 Cu5 Cu6 83.05(10) . .
O19 Cu5 Cu6 80.39(10) 2_565 .
O53 Cu5 Cu6 177.40(11) . .
O10 Cu6 O22 89.04(16) . 2_565
O10 Cu6 O8 89.80(16) . .
O22 Cu6 O8 166.74(16) 2_565 .
O10 Cu6 O20 171.00(15) . 2_565
O22 Cu6 O20 90.62(16) 2_565 2_565
O8 Cu6 O20 88.47(15) . 2_565
O10 Cu6 O54 91.17(19) . .
O22 Cu6 O54 92.0(2) 2_565 .
O8 Cu6 O54 101.2(2) . .
O20 Cu6 O54 97.83(19) 2_565 .
O10 Cu6 Cu5 84.34(10) . .
O22 Cu6 Cu5 83.25(12) 2_565 .
O8 Cu6 Cu5 83.49(11) . .
O20 Cu6 Cu5 86.68(10) 2_565 .
O54 Cu6 Cu5 173.49(19) . .
O11 Cu7 O13 173.59(14) . .
O11 Cu7 O31 90.93(14) . .
O13 Cu7 O31 89.45(13) . .
O11 Cu7 O33 89.33(14) . 2_565
O13 Cu7 O33 88.36(14) . 2_565
O31 Cu7 O33 162.24(14) . 2_565
O11 Cu7 O55 95.35(14) . .
O13 Cu7 O55 90.95(13) . .
O31 Cu7 O55 97.47(13) . .
O33 Cu7 O55 100.19(13) 2_565 .
O11 Cu7 Cu8 87.64(10) . .
O13 Cu7 Cu8 86.11(10) . .
O31 Cu7 Cu8 80.58(10) . .
O33 Cu7 Cu8 81.68(10) 2_565 .
O55 Cu7 Cu8 176.48(9) . .
O32 Cu8 O34 173.60(15) . 2_565
O32 Cu8 O14 89.04(15) . .
O34 Cu8 O14 89.01(15) 2_565 .
O32 Cu8 O12 90.57(15) . .
O34 Cu8 O12 89.51(15) 2_565 .
O14 Cu8 O12 162.93(14) . .
O32 Cu8 O56 92.1(2) . .
O34 Cu8 O56 94.2(2) 2_565 .
O14 Cu8 O56 98.8(2) . .
O12 Cu8 O56 98.3(2) . .
O32 Cu8 Cu7 87.86(10) . .
O34 Cu8 Cu7 85.84(10) 2_565 .
O14 Cu8 Cu7 82.04(10) . .
O12 Cu8 Cu7 80.89(10) . .
O56 Cu8 Cu7 179.20(17) . .
O37 Cu9 O47 169.26(16) 2_565 .
O37 Cu9 O17 89.76(16) 2_565 .
O47 Cu9 O17 87.86(15) . .
O37 Cu9 O15 89.95(15) 2_565 .
O47 Cu9 O15 89.71(14) . .
O17 Cu9 O15 165.29(15) . .
O37 Cu9 O57 97.23(15) 2_565 .
O47 Cu9 O57 93.50(16) . .
O17 Cu9 O57 101.21(15) . .
O15 Cu9 O57 93.42(15) . .
O37 Cu9 Cu10 85.59(11) 2_565 .
O47 Cu9 Cu10 83.70(12) . .
O17 Cu9 Cu10 81.43(10) . .
O15 Cu9 Cu10 83.89(11) . .
O57 Cu9 Cu10 176.11(11) . .
O16 Cu10 O18 170.09(15) . .
O16 Cu10 O38 90.16(16) . 2_565
O18 Cu10 O38 89.63(15) . 2_565
O16 Cu10 O48 88.93(16) . .
O18 Cu10 O48 89.08(16) . .
O38 Cu10 O48 167.15(16) 2_565 .
O16 Cu10 O58 92.93(19) . .
O18 Cu10 O58 96.85(18) . .
O38 Cu10 O58 100.6(2) 2_565 .
O48 Cu10 O58 92.2(2) . .
O16 Cu10 Cu9 83.67(11) . .
O18 Cu10 Cu9 86.48(10) . .
O38 Cu10 Cu9 82.76(11) 2_565 .
O48 Cu10 Cu9 84.40(11) . .
O58 Cu10 Cu9 175.24(17) . .
O29 Cu11 O43 89.05(15) . .
O29 Cu11 O45 89.64(15) . .
O43 Cu11 O45 167.06(15) . .
O29 Cu11 O27 168.82(14) . .
O43 Cu11 O27 89.45(16) . .
O45 Cu11 O27 89.35(16) . .
O29 Cu11 O59 100.00(14) . .
O43 Cu11 O59 97.85(15) . .
O45 Cu11 O59 95.06(15) . .
O27 Cu11 O59 91.17(14) . .
O29 Cu11 Cu12 83.26(10) . .
O43 Cu11 Cu12 84.70(10) . .
O45 Cu11 Cu12 82.36(11) . .
O27 Cu11 Cu12 85.58(10) . .
O59 Cu11 Cu12 175.86(10) . .
O28 Cu12 O46 90.48(17) . .
O28 Cu12 O30 167.84(14) . .
O46 Cu12 O30 88.64(17) . .
O28 Cu12 O44 89.76(17) . .
O46 Cu12 O44 169.67(16) . .
O30 Cu12 O44 88.95(17) . .
O28 Cu12 O60 94.79(18) . .
O46 Cu12 O60 96.97(19) . .
O30 Cu12 O60 97.36(18) . .
O44 Cu12 O60 93.30(19) . .
O28 Cu12 Cu11 82.61(10) . .
O46 Cu12 Cu11 85.91(11) . .
O30 Cu12 Cu11 85.22(10) . .
O44 Cu12 Cu11 83.87(11) . .
O60 Cu12 Cu11 176.15(16) . .
C1 O1 Cu1 121.6(4) . .
C1 O2 Cu2 121.1(4) . .
C8 O3 Cu3 125.9(4) . .
C8 O4 Cu4 118.9(3) . .
C9 O5 Cu3 122.2(4) . .
C9 O6 Cu4 123.0(4) . .
C16 O7 Cu5 122.5(3) . .
C16 O8 Cu6 123.5(3) . .
C17 O9 Cu5 121.6(3) . .
C17 O10 Cu6 123.2(3) . .
C24 O11 Cu7 119.0(3) . .
C24 O12 Cu8 125.5(3) . .
C25 O13 Cu7 121.1(3) . .
C25 O14 Cu8 124.5(3) . .
C32 O15 Cu9 120.7(4) . .
C32 O16 Cu10 124.2(3) . .
C33 O17 Cu9 125.5(3) . .
C33 O18 Cu10 120.9(3) . .
C40 O19 Cu5 126.2(3) . 2_565
C40 O20 Cu6 119.7(3) . 2_565
C41 O21 Cu5 121.8(4) . 2_565
C41 O22 Cu6 124.8(4) . 2_565
C48 O23 Cu1 125.2(4) . .
C48 O24 Cu2 119.5(4) . .
C49 O25 Cu1 119.8(3) . .
C49 O26 Cu2 124.7(3) . .
C56 O27 Cu11 119.3(4) . .
C56 O28 Cu12 125.3(3) . .
C57 O29 Cu11 124.5(3) . .
C57 O30 Cu12 122.4(3) . .
C64 O31 Cu7 125.3(3) . .
C64 O32 Cu8 120.3(3) . .
C65 O33 Cu7 124.4(3) . 2_565
C65 O34 Cu8 122.5(3) . 2_565
C72 O35 Cu1 123.8(3) . .
C72 O36 Cu2 122.4(3) . .
C73 O37 Cu9 121.2(4) . 2_565
C73 O38 Cu10 124.8(3) . 2_565
C80 O39 Cu3 120.4(4) . .
C80 O40 Cu4 125.2(3) . .
C81 O41 Cu3 123.5(3) . .
C81 O42 Cu4 121.7(3) . .
C88 O43 Cu11 121.2(4) . .
C88 O44 Cu12 123.7(4) . .
C89 O45 Cu11 123.9(4) . .
C89 O46 Cu12 122.9(4) . .
C96 O47 Cu9 122.4(4) . .
C96 O48 Cu10 121.5(4) . .
O1 C1 O2 128.3(6) . .
O1 C1 C2 116.8(6) . .
O2 C1 C2 114.9(5) . .
C3 C2 C7 118.3(5) . .
C3 C2 C1 121.4(5) . .
C7 C2 C1 120.2(5) . .
C2 C3 C4 122.3(5) . .
C2 C3 H3A 118.9 . .
C4 C3 H3A 118.9 . .
C3 C4 C5 119.2(6) . .
C3 C4 H4A 120.4 . .
C5 C4 H4A 120.4 . .
C6 C5 C4 119.5(5) . .
C6 C5 H5A 120.2 . .
C4 C5 H5A 120.2 . .
C5 C6 C7 120.8(5) . .
C5 C6 C8 119.4(5) . .
C7 C6 C8 119.7(5) . .
C2 C7 C6 119.8(6) . .
C2 C7 H7A 120.1 . .
C6 C7 H7A 120.1 . .
O4 C8 O3 127.0(5) . .
O4 C8 C6 117.7(5) . .
O3 C8 C6 115.3(5) . .
O5 C9 O6 127.3(6) . .
O5 C9 C10 118.3(5) . .
O6 C9 C10 114.2(5) . .
C11 C10 C15 120.0 . .
C11 C10 C9 120.4(4) . .
C15 C10 C9 119.6(4) . .
C10 C11 C12 120.0 . .
C10 C11 H11A 120.0 . .
C12 C11 H11A 120.0 . .
C13 C12 C11 120.0 . .
C13 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
C12 C13 C14 120.0 . .
C12 C13 H13A 120.0 . .
C14 C13 H13A 120.0 . .
C13 C14 C15 120.0 . .
C13 C14 C16 119.9(3) . .
C15 C14 C16 120.0(3) . .
C14 C15 C10 120.0 . .
C14 C15 H15A 120.0 . .
C10 C15 H15A 120.0 . .
O7 C16 O8 126.2(5) . .
O7 C16 C14 118.2(5) . .
O8 C16 C14 115.6(5) . .
O10 C17 O9 127.7(5) . .
O10 C17 C18 117.5(4) . .
O9 C17 C18 114.8(5) . .
C19 C18 C23 119.6(5) . .
C19 C18 C17 122.6(5) . .
C23 C18 C17 117.7(5) . .
C18 C19 C20 121.3(5) . .
C18 C19 H19A 119.3 . .
C20 C19 H19A 119.3 . .
C21 C20 C19 120.0(5) . .
C21 C20 H20A 120.0 . .
C19 C20 H20A 120.0 . .
C20 C21 C22 119.8(5) . .
C20 C21 H21A 120.1 . .
C22 C21 H21A 120.1 . .
C23 C22 C21 119.9(5) . .
C23 C22 C24 118.0(4) . .
C21 C22 C24 121.9(4) . .
C18 C23 C22 119.2(5) . .
C18 C23 H23A 120.4 . .
C22 C23 H23A 120.4 . .
O12 C24 O11 126.3(5) . .
O12 C24 C22 117.8(4) . .
O11 C24 C22 115.8(4) . .
O14 C25 O13 125.8(5) . .
O14 C25 C26 118.6(4) . .
O13 C25 C26 115.6(5) . .
C27 C26 C31 120.2(5) . .
C27 C26 C25 122.0(5) . .
C31 C26 C25 117.7(5) . .
C26 C27 C28 120.0(5) . .
C26 C27 H27A 120.0 . .
C28 C27 H27A 120.0 . .
C29 C28 C27 120.0(5) . .
C29 C28 H28A 120.0 . .
C27 C28 H28A 120.0 . .
C28 C29 C30 119.9(5) . .
C28 C29 H29A 120.0 . .
C30 C29 H29A 120.0 . .
C31 C30 C29 119.5(5) . .
C31 C30 C32 118.6(5) . .
C29 C30 C32 121.8(5) . .
C30 C31 C26 120.3(5) . .
C30 C31 H31A 119.9 . .
C26 C31 H31A 119.9 . .
O16 C32 O15 126.7(5) . .
O16 C32 C30 118.2(5) . .
O15 C32 C30 115.0(5) . .
O17 C33 O18 125.5(5) . .
O17 C33 C34 116.5(4) . .
O18 C33 C34 118.1(5) . .
C35 C34 C39 119.2(5) . .
C35 C34 C33 119.7(4) . .
C39 C34 C33 121.2(4) . .
C34 C35 C36 119.6(5) . .
C34 C35 H35A 120.2 . .
C36 C35 H35A 120.2 . .
C37 C36 C35 121.1(5) . .
C37 C36 H36A 119.5 . .
C35 C36 H36A 119.5 . .
C36 C37 C38 120.1(5) . .
C36 C37 H37A 119.9 . .
C38 C37 H37A 119.9 . .
C39 C38 C37 118.9(5) . .
C39 C38 C40 121.3(5) . .
C37 C38 C40 119.8(5) . .
C38 C39 C34 121.1(5) . .
C38 C39 H39A 119.5 . .
C34 C39 H39A 119.5 . .
O19 C40 O20 127.1(5) . .
O19 C40 C38 117.7(5) . .
O20 C40 C38 115.2(5) . .
O22 C41 O21 125.4(6) . .
O22 C41 C42 119.7(6) . .
O21 C41 C42 114.9(6) . .
C43 C42 C47 120.4(6) . .
C43 C42 C41 121.6(6) . .
C47 C42 C41 118.0(6) . .
C42 C43 C44 119.5(6) . .
C42 C43 H43A 120.2 . .
C44 C43 H43A 120.2 . .
C43 C44 C45 119.6(6) . .
C43 C44 H44A 120.2 . .
C45 C44 H44A 120.2 . .
C46 C45 C44 119.7(6) . .
C46 C45 H45A 120.1 . .
C44 C45 H45A 120.1 . .
C45 C46 C47 121.3(7) . .
C45 C46 C48 118.7(6) . .
C47 C46 C48 120.0(6) . .
C46 C47 C42 119.5(6) . .
C46 C47 H47A 120.3 . .
C42 C47 H47A 120.3 . .
O23 C48 O24 126.8(6) . .
O23 C48 C46 117.1(6) . .
O24 C48 C46 116.1(6) . .
O26 C49 O25 126.8(5) . .
O26 C49 C50 114.9(5) . .
O25 C49 C50 118.3(5) . .
C51 C50 C55 120.0 . .
C51 C50 C49 120.5(3) . .
C55 C50 C49 119.5(3) . .
C50 C51 C52 120.0 . .
C50 C51 H51A 120.0 . .
C52 C51 H51A 120.0 . .
C53 C52 C51 120.0 . .
C53 C52 H52A 120.0 . .
C51 C52 H52A 120.0 . .
C52 C53 C54 120.0 . .
C52 C53 H53A 120.0 . .
C54 C53 H53A 120.0 . .
C55 C54 C53 120.0 . .
C55 C54 C56 117.5(3) . .
C53 C54 C56 122.4(3) . .
C54 C55 C50 120.0 . .
C54 C55 H55A 120.0 . .
C50 C55 H55A 120.0 . .
O28 C56 O27 127.0(6) . .
O28 C56 C54 118.2(4) . .
O27 C56 C54 114.5(5) . .
O30 C57 O29 124.3(5) . .
O30 C57 C58 118.1(5) . .
O29 C57 C58 117.5(5) . .
C59 C58 C63 119.4(5) . .
C59 C58 C57 119.7(5) . .
C63 C58 C57 120.8(5) . .
C58 C59 C60 120.3(5) . .
C58 C59 H59A 119.9 . .
C60 C59 H59A 119.9 . .
C61 C60 C59 119.4(5) . .
C61 C60 H60A 120.3 . .
C59 C60 H60A 120.3 . .
C62 C61 C60 121.0(5) . .
C62 C61 H61A 119.5 . .
C60 C61 H61A 119.5 . .
C61 C62 C63 119.1(5) . .
C61 C62 C64 120.6(5) . .
C63 C62 C64 120.3(5) . .
C62 C63 C58 120.8(5) . .
C62 C63 H63A 119.6 . .
C58 C63 H63A 119.6 . .
O32 C64 O31 125.7(5) . .
O32 C64 C62 117.8(5) . .
O31 C64 C62 116.5(5) . .
O34 C65 O33 125.4(5) . .
O34 C65 C66 117.1(4) . .
O33 C65 C66 117.5(5) . .
C67 C66 C71 118.1(5) . .
C67 C66 C65 121.8(5) . .
C71 C66 C65 120.1(5) . .
C66 C67 C68 123.3(5) . .
C66 C67 H67A 118.3 . .
C68 C67 H67A 118.3 . .
C69 C68 C67 118.2(6) . .
C69 C68 H68A 120.9 . .
C67 C68 H68A 120.9 . .
C68 C69 C70 120.5(5) . .
C68 C69 H69A 119.7 . .
C70 C69 H69A 119.7 . .
C71 C70 C69 120.0(5) . .
C71 C70 C72 119.8(5) . .
C69 C70 C72 120.1(5) . .
C70 C71 C66 119.9(5) . .
C70 C71 H71A 120.1 . .
C66 C71 H71A 120.1 . .
O36 C72 O35 125.9(5) . .
O36 C72 C70 116.8(5) . .
O35 C72 C70 117.2(5) . .
O38 C73 O37 125.1(5) . .
O38 C73 C74 119.3(5) . .
O37 C73 C74 115.5(5) . .
C75 C74 C79 120.0 . .
C75 C74 C73 122.4(3) . .
C79 C74 C73 117.3(3) . .
C76 C75 C74 120.0 . .
C76 C75 H75A 120.0 . .
C74 C75 H75A 120.0 . .
C75 C76 C77 120.0 . .
C75 C76 H76A 120.0 . .
C77 C76 H76A 120.0 . .
C78 C77 C76 120.0 . .
C78 C77 H77A 120.0 . .
C76 C77 H77A 120.0 . .
C77 C78 C79 120.0 . .
C77 C78 C80 121.7(4) . .
C79 C78 C80 118.2(4) . .
C78 C79 C74 120.0 . .
C78 C79 H79A 120.0 . .
C74 C79 H79A 120.0 . .
O40 C80 O39 126.3(5) . .
O40 C80 C78 117.7(5) . .
O39 C80 C78 115.9(5) . .
O41 C81 O42 126.6(5) . .
O41 C81 C82 117.2(5) . .
O42 C81 C82 116.2(5) . .
C83 C82 C87 118.7(6) . .
C83 C82 C81 121.8(6) . .
C87 C82 C81 119.2(6) . .
C84 C83 C82 119.2(7) . .
C84 C83 H83A 120.4 . .
C82 C83 H83A 120.4 . .
C83 C84 C85 122.5(6) . .
C83 C84 H84A 118.8 . .
C85 C84 H84A 118.8 . .
C86 C85 C84 120.5(6) . .
C86 C85 H85A 119.7 . .
C84 C85 H85A 119.7 . .
C85 C86 C87 119.9(6) . .
C85 C86 C88 122.3(5) . .
C87 C86 C88 117.8(5) . .
C86 C87 C82 119.1(6) . .
C86 C87 H87A 120.4 . .
C82 C87 H87A 120.4 . .
O44 C88 O43 126.4(6) . .
O44 C88 C86 117.5(5) . .
O43 C88 C86 116.1(5) . .
O46 C89 O45 124.5(6) . .
O46 C89 C90 119.6(5) . .
O45 C89 C90 115.8(5) . .
C91 C90 C95 120.0 . .
C91 C90 C89 120.3(4) . .
C95 C90 C89 119.6(4) . .
C92 C91 C90 120.0 . .
C92 C91 H91A 120.0 . .
C90 C91 H91A 120.0 . .
C91 C92 C93 120.0 . .
C91 C92 H92A 120.0 . .
C93 C92 H92A 120.0 . .
C94 C93 C92 120.0 . .
C94 C93 H93A 120.0 . .
C92 C93 H93A 120.0 . .
C93 C94 C95 120.0 . .
C93 C94 C96 119.4(4) . .
C95 C94 C96 120.6(4) . .
C94 C95 C90 120.0 . .
C94 C95 H95A 120.0 . .
C90 C95 H95A 120.0 . .
O48 C96 O47 127.8(5) . .
O48 C96 C94 116.9(5) . .
O47 C96 C94 115.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O25 1.956(3) .
Cu1 O35 1.961(3) .
Cu1 O1 1.968(4) .
Cu1 O23 1.993(4) .
Cu1 O49 2.161(4) .
Cu1 Cu2 2.6480(9) .
Cu2 O24 1.953(4) .
Cu2 O2 1.955(4) .
Cu2 O26 1.965(3) .
Cu2 O36 1.966(3) .
Cu2 O50 2.148(4) .
Cu3 O41 1.944(4) .
Cu3 O39 1.950(4) .
Cu3 O5 1.956(4) .
Cu3 O3 1.961(4) .
Cu3 O51 2.142(4) .
Cu3 Cu4 2.6505(9) .
Cu4 O6 1.948(4) .
Cu4 O4 1.950(4) .
Cu4 O40 1.953(4) .
Cu4 O42 1.969(3) .
Cu4 O52 2.183(4) .
Cu5 O7 1.956(4) .
Cu5 O21 1.957(4) 2_565
Cu5 O9 1.984(3) .
Cu5 O19 1.989(3) 2_565
Cu5 O53 2.175(4) .
Cu5 Cu6 2.6555(8) .
Cu6 O10 1.934(3) .
Cu6 O22 1.948(4) 2_565
Cu6 O8 1.950(4) .
Cu6 O20 1.954(3) 2_565
Cu6 O54 2.192(5) .
Cu7 O11 1.941(3) .
Cu7 O13 1.944(3) .
Cu7 O31 1.985(3) .
Cu7 O33 2.005(3) 2_565
Cu7 O55 2.175(3) .
Cu7 Cu8 2.6435(8) .
Cu8 O32 1.924(3) .
Cu8 O34 1.954(4) 2_565
Cu8 O14 1.971(3) .
Cu8 O12 1.977(4) .
Cu8 O56 2.157(5) .
Cu9 O37 1.937(3) 2_565
Cu9 O47 1.961(4) .
Cu9 O17 1.970(3) .
Cu9 O15 1.973(3) .
Cu9 O57 2.139(4) .
Cu9 Cu10 2.6487(8) .
Cu10 O16 1.933(4) .
Cu10 O18 1.945(3) .
Cu10 O38 1.958(4) 2_565
Cu10 O48 1.964(4) .
Cu10 O58 2.192(4) .
Cu11 O29 1.955(4) .
Cu11 O43 1.968(4) .
Cu11 O45 1.977(4) .
Cu11 O27 1.979(4) .
Cu11 O59 2.236(4) .
Cu11 Cu12 2.6459(8) .
Cu12 O28 1.938(4) .
Cu12 O46 1.940(4) .
Cu12 O30 1.953(4) .
Cu12 O44 1.960(4) .
Cu12 O60 2.173(4) .
O1 C1 1.243(6) .
O2 C1 1.261(6) .
O3 C8 1.268(6) .
O4 C8 1.237(6) .
O5 C9 1.237(6) .
O6 C9 1.243(6) .
O7 C16 1.250(6) .
O8 C16 1.262(6) .
O9 C17 1.254(5) .
O10 C17 1.225(6) .
O11 C24 1.277(5) .
O12 C24 1.250(5) .
O13 C25 1.263(5) .
O14 C25 1.254(6) .
O15 C32 1.267(6) .
O16 C32 1.227(6) .
O17 C33 1.259(6) .
O18 C33 1.260(5) .
O19 C40 1.219(5) .
O19 Cu5 1.989(3) 2_565
O20 C40 1.250(5) .
O20 Cu6 1.954(3) 2_565
O21 C41 1.282(6) .
O21 Cu5 1.958(4) 2_565
O22 C41 1.234(7) .
O22 Cu6 1.948(4) 2_565
O23 C48 1.236(6) .
O24 C48 1.267(6) .
O25 C49 1.265(6) .
O26 C49 1.257(6) .
O27 C56 1.263(6) .
O28 C56 1.246(6) .
O29 C57 1.276(5) .
O30 C57 1.274(6) .
O31 C64 1.271(5) .
O32 C64 1.258(5) .
O33 C65 1.256(5) .
O33 Cu7 2.005(3) 2_565
O34 C65 1.237(6) .
O34 Cu8 1.954(4) 2_565
O35 C72 1.256(5) .
O36 C72 1.235(5) .
O37 C73 1.305(6) .
O37 Cu9 1.937(3) 2_565
O38 C73 1.236(6) .
O38 Cu10 1.958(4) 2_565
O39 C80 1.272(6) .
O40 C80 1.236(6) .
O41 C81 1.239(6) .
O42 C81 1.264(6) .
O43 C88 1.288(6) .
O44 C88 1.239(6) .
O45 C89 1.296(6) .
O46 C89 1.240(6) .
O47 C96 1.252(6) .
O48 C96 1.247(6) .
C1 C2 1.544(8) .
C2 C3 1.364(7) .
C2 C7 1.382(7) .
C3 C4 1.369(7) .
C3 H3A 0.9500 .
C4 C5 1.393(7) .
C4 H4A 0.9500 .
C5 C6 1.347(7) .
C5 H5A 0.9500 .
C6 C7 1.402(7) .
C6 C8 1.535(7) .
C7 H7A 0.9500 .
C9 C10 1.544(6) .
C10 C11 1.3900 .
C10 C15 1.3900 .
C11 C12 1.3900 .
C11 H11A 0.9500 .
C12 C13 1.3900 .
C12 H12A 0.9500 .
C13 C14 1.3900 .
C13 H13A 0.9500 .
C14 C15 1.3900 .
C14 C16 1.479(6) .
C15 H15A 0.9500 .
C17 C18 1.545(7) .
C18 C19 1.350(7) .
C18 C23 1.386(6) .
C19 C20 1.393(7) .
C19 H19A 0.9500 .
C20 C21 1.342(7) .
C20 H20A 0.9500 .
C21 C22 1.398(7) .
C21 H21A 0.9500 .
C22 C23 1.392(6) .
C22 C24 1.518(7) .
C23 H23A 0.9500 .
C25 C26 1.515(7) .
C26 C27 1.368(7) .
C26 C31 1.386(6) .
C27 C28 1.395(7) .
C27 H27A 0.9500 .
C28 C29 1.379(6) .
C28 H28A 0.9500 .
C29 C30 1.395(7) .
C29 H29A 0.9500 .
C30 C31 1.385(6) .
C30 C32 1.522(7) .
C31 H31A 0.9500 .
C33 C34 1.501(7) .
C34 C35 1.366(6) .
C34 C39 1.397(6) .
C35 C36 1.380(7) .
C35 H35A 0.9500 .
C36 C37 1.369(7) .
C36 H36A 0.9500 .
C37 C38 1.378(7) .
C37 H37A 0.9500 .
C38 C39 1.376(6) .
C38 C40 1.519(7) .
C39 H39A 0.9500 .
C41 C42 1.519(8) .
C42 C43 1.353(8) .
C42 C47 1.400(8) .
C43 C44 1.388(8) .
C43 H43A 0.9500 .
C44 C45 1.402(8) .
C44 H44A 0.9500 .
C45 C46 1.343(8) .
C45 H45A 0.9500 .
C46 C47 1.361(8) .
C46 C48 1.521(8) .
C47 H47A 0.9500 .
C49 C50 1.510(6) .
C50 C51 1.3900 .
C50 C55 1.3900 .
C51 C52 1.3900 .
C51 H51A 0.9500 .
C52 C53 1.3900 .
C52 H52A 0.9500 .
C53 C54 1.3900 .
C53 H53A 0.9500 .
C54 C55 1.3900 .
C54 C56 1.520(7) .
C55 H55A 0.9500 .
C57 C58 1.476(7) .
C58 C59 1.369(7) .
C58 C63 1.400(7) .
C59 C60 1.407(7) .
C59 H59A 0.9500 .
C60 C61 1.388(7) .
C60 H60A 0.9500 .
C61 C62 1.373(7) .
C61 H61A 0.9500 .
C62 C63 1.395(6) .
C62 C64 1.490(7) .
C63 H63A 0.9500 .
C65 C66 1.463(7) .
C66 C67 1.378(8) .
C66 C71 1.414(6) .
C67 C68 1.397(8) .
C67 H67A 0.9500 .
C68 C69 1.383(7) .
C68 H68A 0.9500 .
C69 C70 1.409(7) .
C69 H69A 0.9500 .
C70 C71 1.399(6) .
C70 C72 1.487(7) .
C71 H71A 0.9500 .
C73 C74 1.510(6) .
C74 C75 1.3900 .
C74 C79 1.3900 .
C75 C76 1.3900 .
C75 H75A 0.9500 .
C76 C77 1.3900 .
C76 H76A 0.9500 .
C77 C78 1.3900 .
C77 H77A 0.9500 .
C78 C79 1.3900 .
C78 C80 1.504(6) .
C79 H79A 0.9500 .
C81 C82 1.509(8) .
C82 C83 1.404(8) .
C82 C87 1.432(8) .
C83 C84 1.334(8) .
C83 H83A 0.9500 .
C84 C85 1.365(8) .
C84 H84A 0.9500 .
C85 C86 1.364(8) .
C85 H85A 0.9500 .
C86 C87 1.375(7) .
C86 C88 1.496(8) .
C87 H87A 0.9500 .
C89 C90 1.486(7) .
C90 C91 1.3900 .
C90 C95 1.3900 .
C91 C92 1.3900 .
C91 H91A 0.9500 .
C92 C93 1.3900 .
C92 H92A 0.9500 .
C93 C94 1.3900 .
C93 H93A 0.9500 .
C94 C95 1.3900 .
C94 C96 1.521(6) .
C95 H95A 0.9500 .
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 -0.015 -0.011 -0.006 7725 2316 ' '
