#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/81/1508126.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_1508126
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 H98 Cu24 O128'
_chemical_formula_sum            'C192 H98 Cu24 O128'
_chemical_formula_weight         5977.66
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 92.420(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.49(3)
_cell_length_b                   32.46(2)
_cell_length_c                   35.61(3)
_cell_measurement_reflns_used    9771
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      22.18
_cell_measurement_theta_min      2.30
_cell_volume                     40986(6)
_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  0.0685
_diffrn_reflns_av_sigmaI/netI    0.0837
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            195921
_diffrn_reflns_theta_full        26.44
_diffrn_reflns_theta_max         26.44
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.7007
_exptl_absorpt_correction_T_min  0.7007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.969
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             11880
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         3.214
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1513
_refine_ls_number_reflns         41904
_refine_ls_number_restraints     88
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0648
_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)+(0.0500P)²+200.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1644
_reflns_number_gt                22123
_reflns_number_total             41904
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            nchem.803-s7.cif
_cod_data_source_block           str6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_cell_volume        40986(55)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               1508126
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 0.578614(18) 0.51631(2) 0.112974(18) 0.04495(18) Uani 1 1 d . . .
Cu2 Cu 0.622957(18) 0.57173(2) 0.085446(17) 0.04256(17) Uani 1 1 d . . .
Cu3 Cu 0.812905(17) 0.62952(2) 0.276310(17) 0.04025(17) Uani 1 1 d . . .
Cu4 Cu 0.796171(17) 0.65858(2) 0.209627(17) 0.03952(16) Uani 1 1 d . . .
Cu5 Cu 0.991205(18) 0.85239(2) 0.155523(19) 0.04386(17) Uani 1 1 d . . .
Cu6 Cu 0.930806(17) 0.82732(2) 0.118149(18) 0.04224(17) Uani 1 1 d . . .
Cu7 Cu 0.978892(18) 0.54988(2) 0.045274(18) 0.04245(17) Uani 1 1 d . . .
Cu8 Cu 0.920969(18) 0.59751(2) 0.034980(17) 0.04199(17) Uani 1 1 d . . .
Cu9 Cu 0.921363(18) 0.67988(2) -0.226300(18) 0.04263(17) Uani 1 1 d . . .
Cu10 Cu 0.876975(18) 0.69782(2) -0.172109(18) 0.04176(17) Uani 1 1 d . . .
Cu11 Cu 0.744077(18) 0.44688(2) -0.11836(2) 0.04514(18) Uani 1 1 d . . .
Cu12 Cu 0.745456(18) 0.52023(2) -0.08829(2) 0.04482(18) Uani 1 1 d . . .
O1 O 0.61753(11) 0.51042(13) 0.15335(10) 0.0556(11) Uani 1 1 d . . .
O2 O 0.65484(10) 0.55929(13) 0.13022(11) 0.0547(11) Uani 1 1 d . . .
O3 O 0.77103(10) 0.59139(12) 0.26472(9) 0.0448(9) Uani 1 1 d . . .
O4 O 0.75850(10) 0.61502(12) 0.20624(10) 0.0454(9) Uani 1 1 d . . .
O5 O 0.85185(10) 0.67207(12) 0.27839(10) 0.0501(10) Uani 1 1 d . . .
O6 O 0.83680(10) 0.69778(12) 0.22151(10) 0.0504(10) Uani 1 1 d . . .
O7 O 0.97144(11) 0.81921(13) 0.19621(11) 0.0537(10) Uani 1 1 d . . .
O8 O 0.91879(10) 0.79925(12) 0.16476(10) 0.0508(10) Uani 1 1 d . . .
O9 O 1.00243(10) 0.88235(12) 0.10937(10) 0.0511(10) Uani 1 1 d . . .
O10 O 0.95120(10) 0.85907(12) 0.07707(10) 0.0504(10) Uani 1 1 d . . .
O11 O 0.95381(10) 0.96813(12) -0.06983(11) 0.0515(10) Uani 1 1 d . . .
O12 O 0.91536(10) 0.92245(12) -0.04477(10) 0.0502(10) Uani 1 1 d . . .
O13 O 0.94241(11) 0.93726(13) -0.13993(11) 0.0557(11) Uani 1 1 d . . .
O14 O 0.90481(11) 0.88874(12) -0.11565(10) 0.0521(10) Uani 1 1 d . . .
O15 O 0.94291(10) 0.73367(12) -0.21383(11) 0.0514(10) Uani 1 1 d . . .
O16 O 0.90396(10) 0.75004(11) -0.16858(10) 0.0486(10) Uani 1 1 d . . .
O17 O 0.89153(11) 0.62842(12) -0.22959(11) 0.0522(10) Uani 1 1 d . . .
O18 O 0.85556(11) 0.64321(13) -0.18083(12) 0.0585(11) Uani 1 1 d . . .
O19 O 0.77633(11) 0.47210(12) -0.15596(11) 0.0523(10) Uani 1 1 d . . .
O20 O 0.77424(10) 0.53549(12) -0.13204(11) 0.0513(10) Uani 1 1 d . . .
O21 O 0.71295(11) 0.43166(12) -0.07647(12) 0.0582(11) Uani 1 1 d . . .
O22 O 0.71677(11) 0.49386(13) -0.04932(11) 0.0565(11) Uani 1 1 d . . .
O23 O 0.60487(10) 0.47649(12) 0.08193(10) 0.0503(10) Uani 1 1 d . . .
O24 O 0.64313(10) 0.52444(13) 0.05905(10) 0.0513(10) Uani 1 1 d . . .
O25 O 0.84743(10) 0.59459(12) 0.24907(9) 0.0459(10) Uani 1 1 d . . .
O26 O 0.83486(10) 0.62137(12) 0.19198(10) 0.0487(10) Uani 1 1 d . . .
O27 O 0.96212(11) 0.54536(13) 0.09663(10) 0.0565(11) Uani 1 1 d . . .
O28 O 0.90841(10) 0.57948(13) 0.08546(10) 0.0503(10) Uani 1 1 d . . .
O29 O 0.98573(11) 0.56208(13) -0.00840(10) 0.0526(11) Uani 1 1 d . . .
O30 O 0.94241(11) 0.61122(13) -0.01400(10) 0.0543(11) Uani 1 1 d . . .
O31 O 0.95252(10) 0.65441(12) -0.18668(10) 0.0505(10) Uani 1 1 d . . .
O32 O 0.91579(11) 0.67188(12) -0.13919(10) 0.0512(10) Uani 1 1 d . . .
O33 O 0.88461(10) 0.70526(12) -0.26071(10) 0.0512(10) Uani 1 1 d . . .
O34 O 0.84563(10) 0.71945(12) -0.21429(11) 0.0498(10) Uani 1 1 d . . .
O35 O 0.72409(10) 0.83130(13) -0.29508(10) 0.0548(11) Uani 1 1 d . . .
O36 O 0.73866(10) 0.80719(12) -0.23718(11) 0.0495(10) Uani 1 1 d . . .
O37 O 1.01418(11) 0.80287(12) 0.13406(11) 0.0529(10) Uani 1 1 d . . .
O38 O 0.96100(10) 0.78015(11) 0.10502(11) 0.0514(10) Uani 1 1 d . . .
O39 O 1.00600(11) 0.59991(12) 0.05936(11) 0.0556(11) Uani 1 1 d . . .
O40 O 0.95402(10) 0.63926(12) 0.05865(10) 0.0503(10) Uani 1 1 d . . .
O41 O 0.94478(10) 0.50519(12) 0.02932(11) 0.0532(10) Uani 1 1 d . . .
O42 O 0.89811(10) 0.54772(13) 0.01214(11) 0.0553(11) Uani 1 1 d . . .
O43 O 0.78980(11) 0.43533(12) -0.08699(11) 0.0530(10) Uani 1 1 d . . .
O44 O 0.79150(11) 0.50040(13) -0.06320(11) 0.0547(11) Uani 1 1 d . . .
O45 O 0.69916(11) 0.46967(12) -0.14493(11) 0.0542(10) Uani 1 1 d . . .
O46 O 0.69886(10) 0.53078(12) -0.11682(12) 0.0517(10) Uani 1 1 d . . .
O47 O 0.54086(10) 0.60151(12) -0.17087(11) 0.0512(10) Uani 1 1 d . . .
O48 O 0.59185(10) 0.62226(13) -0.13606(12) 0.0554(11) Uani 1 1 d . . .
O49 O 0.53754(13) 0.47328(13) 0.13472(12) 0.0713(13) Uani 1 1 d . . .
O50 O 0.66182(14) 0.61497(17) 0.06138(14) 0.0937(17) Uani 1 1 d . . .
O51 O 0.82401(11) 0.60133(14) 0.33069(10) 0.0600(12) Uani 1 1 d . . .
O52 O 0.77864(13) 0.68421(16) 0.15559(12) 0.0773(14) Uani 1 1 d . . .
O53 O 1.04112(12) 0.87356(15) 0.18629(13) 0.0789(14) Uani 1 1 d . . .
O54 O 0.88031(13) 0.80676(16) 0.08639(14) 0.0873(16) Uani 1 1 d . . .
O55 O 0.96231(11) 0.66810(13) -0.26900(11) 0.0595(11) Uani 1 1 d . . .
O56 O 0.83752(14) 0.71476(16) -0.13015(13) 0.0863(16) Uani 1 1 d . . .
O57 O 0.73733(12) 0.38793(12) -0.14718(12) 0.0634(12) Uani 1 1 d . . .
O58 O 0.74999(16) 0.58064(15) -0.06196(15) 0.0984(18) Uani 1 1 d . . .
O59 O 1.02677(10) 0.51046(11) 0.05115(10) 0.0448(9) Uani 1 1 d . . .
O60 O 0.87121(13) 0.63533(16) 0.02666(13) 0.0852(16) Uani 1 1 d . . .
O61 O 0.6419(3) 0.3481(2) 0.0135(4) 0.194(3) Uani 0.50 1 d PDU A 1
H61B H 0.6282 0.3436 0.0317 0.291 Uiso 0.50 1 calc PR A 1
O62 O 0.5796(4) 0.4662(4) -0.2229(2) 0.194(3) Uani 0.50 1 d PDU B 1
H62A H 0.5933 0.4452 -0.2245 0.291 Uiso 0.50 1 calc PR B 1
O63 O 0.8993(4) 0.3684(2) -0.0263(3) 0.194(3) Uani 0.50 1 d PDU C 1
H63B H 0.9199 0.3652 -0.0141 0.291 Uiso 0.50 1 calc PR C 1
O64 O 0.9646(3) 0.5094(2) 0.2305(4) 0.194(3) Uani 0.50 1 d PDU D 1
H64A H 0.9814 0.4998 0.2171 0.291 Uiso 0.50 1 calc PR D 1
O65 O 1.10871(18) 0.6913(6) 0.1080(3) 0.194(3) Uani 0.50 1 d PDU E 1
H65A H 1.1187 0.7128 0.1172 0.291 Uiso 0.50 1 calc PR E 1
O66 O 1.05214(19) 0.5653(3) -0.1299(4) 0.194(3) Uani 0.50 1 d PDU F 1
H66A H 1.0538 0.5720 -0.1525 0.291 Uiso 0.50 1 calc PR F 1
O67 O 0.8046(4) 0.7431(3) -0.37599(19) 0.194(3) Uani 0.50 1 d PDU G 1
H67B H 0.8231 0.7280 -0.3804 0.291 Uiso 0.50 1 calc PR G 1
O68 O 1.0679(3) 0.9678(2) 0.0077(4) 0.194(3) Uani 0.50 1 d PDU H 1
H68A H 1.0803 0.9718 0.0280 0.291 Uiso 0.50 1 calc PR H 1
H44A H 0.6438 0.3601 0.0138 0.080 Uiso 0.50 1 d P I 2
H20A H 1.0601 0.9599 0.0140 0.080 Uiso 0.50 1 d P J 2
H92A H 0.5849 0.4739 -0.2158 0.080 Uiso 0.50 1 d P K 2
H68B H 0.8048 0.7442 -0.3648 0.080 Uiso 0.50 1 d P L 2
H60A H 1.0433 0.5703 -0.1249 0.080 Uiso 0.50 1 d P M 2
H52A H 0.9564 0.5163 0.2256 0.080 Uiso 0.50 1 d P N 2
H76A H 1.0978 0.6947 0.1069 0.080 Uiso 0.50 1 d P O 2
H84A H 0.8987 0.3810 -0.0237 0.080 Uiso 0.50 1 d P P 2
C1 C 0.64562(15) 0.5342(2) 0.15468(15) 0.0451(14) Uani 1 1 d . . .
C2 C 0.67182(15) 0.53046(19) 0.18942(15) 0.0458(14) Uani 1 1 d . . .
C3 C 0.66689(17) 0.5005(2) 0.21578(17) 0.0553(16) Uani 1 1 d . . .
H3A H 0.6475 0.4806 0.2118 0.066 Uiso 1 1 calc R . .
C4 C 0.68985(18) 0.4989(2) 0.24830(17) 0.0646(18) Uani 1 1 d . . .
H4A H 0.6869 0.4774 0.2660 0.078 Uiso 1 1 calc R . .
C5 C 0.71713(16) 0.52911(19) 0.25463(15) 0.0500(15) Uani 1 1 d . . .
H5A H 0.7319 0.5291 0.2775 0.060 Uiso 1 1 calc R . .
C6 C 0.72299(14) 0.55932(17) 0.22780(14) 0.0388(13) Uani 1 1 d . . .
C7 C 0.69983(14) 0.55965(18) 0.19435(14) 0.0428(14) Uani 1 1 d . . .
H7A H 0.7036 0.5798 0.1755 0.051 Uiso 1 1 calc R . .
C8 C 0.75290(13) 0.59150(17) 0.23344(13) 0.0361(12) Uani 1 1 d . . .
C9 C 0.85630(15) 0.69546(19) 0.25139(15) 0.0433(14) Uani 1 1 d . . .
C10 C 0.88941(19) 0.7258(2) 0.25558(17) 0.0699(8) Uani 1 1 d . . .
C11 C 0.90990(18) 0.7288(2) 0.28802(17) 0.0699(8) Uani 1 1 d . . .
H11A H 0.9036 0.7124 0.3090 0.084 Uiso 1 1 calc R . .
C12 C 0.94065(18) 0.7561(2) 0.29116(17) 0.0699(8) Uani 1 1 d . . .
H12A H 0.9550 0.7585 0.3142 0.084 Uiso 1 1 calc R . .
C13 C 0.94969(19) 0.7793(2) 0.26077(16) 0.0699(8) Uani 1 1 d . . .
H13A H 0.9702 0.7981 0.2628 0.084 Uiso 1 1 calc R . .
C14 C 0.92910(19) 0.7754(2) 0.22697(17) 0.0699(8) Uani 1 1 d . . .
C15 C 0.89881(18) 0.7491(2) 0.22432(17) 0.0699(8) Uani 1 1 d . . .
H15A H 0.8843 0.7468 0.2014 0.084 Uiso 1 1 calc R . .
C16 C 0.94041(15) 0.80012(18) 0.19353(16) 0.0447(14) Uani 1 1 d . . .
C17 C 0.98087(16) 0.88034(16) 0.08016(15) 0.0413(13) Uani 1 1 d . . .
C18 C 0.99152(13) 0.90488(13) 0.04642(14) 0.0376(12) Uani 1 1 d D . .
C19 C 1.02674(16) 0.92329(15) 0.04505(16) 0.0516(15) Uani 1 1 d D H .
H19A H 1.0449 0.9194 0.0651 0.062 Uiso 1 1 calc R . .
C20 C 1.03553(16) 0.94720(15) 0.01470(18) 0.0594(17) Uani 1 1 d D . .
C21 C 1.00960(15) 0.95315(14) -0.01461(16) 0.0480(14) Uani 1 1 d D H .
H21A H 1.0158 0.9697 -0.0355 0.058 Uiso 1 1 calc R . .
C22 C 0.97409(14) 0.93475(14) -0.01348(14) 0.0410(13) Uani 1 1 d D . .
C23 C 0.96521(14) 0.91080(13) 0.01686(14) 0.0403(13) Uani 1 1 d D H .
H23A H 0.9410 0.8983 0.0176 0.048 Uiso 1 1 calc R . .
C24 C 0.94528(15) 0.94229(18) -0.04486(14) 0.0401(13) Uani 1 1 d . H .
C25 C 0.93090(16) 0.9005(2) -0.13674(15) 0.0472(15) Uani 1 1 d . . .
C26 C 0.94955(15) 0.86811(18) -0.15866(16) 0.0471(14) Uani 1 1 d . . .
C27 C 0.98221(19) 0.8767(2) -0.1765(2) 0.072(2) Uani 1 1 d . . .
H27A H 0.9935 0.9033 -0.1744 0.086 Uiso 1 1 calc R . .
C28 C 0.9988(2) 0.8456(2) -0.1979(2) 0.082(2) Uani 1 1 d . . .
H28A H 1.0217 0.8510 -0.2098 0.098 Uiso 1 1 calc R . .
C29 C 0.98255(19) 0.8081(2) -0.2018(2) 0.076(2) Uani 1 1 d . . .
H29A H 0.9941 0.7877 -0.2166 0.092 Uiso 1 1 calc R . .
C30 C 0.94878(16) 0.79887(19) -0.18414(16) 0.0494(15) Uani 1 1 d . . .
C31 C 0.93338(15) 0.82908(19) -0.16179(15) 0.0461(14) Uani 1 1 d . . .
H31A H 0.9115 0.8230 -0.1484 0.055 Uiso 1 1 calc R . .
C32 C 0.93044(15) 0.75807(18) -0.18936(15) 0.0419(13) Uani 1 1 d . . .
C33 C 0.86653(15) 0.62050(18) -0.20694(17) 0.0462(14) Uani 1 1 d . . .
C34 C 0.84758(15) 0.57922(18) -0.21143(16) 0.0457(14) Uani 1 1 d . . .
C35 C 0.85427(16) 0.55400(19) -0.24178(18) 0.0536(16) Uani 1 1 d . . .
H35A H 0.8704 0.5633 -0.2606 0.064 Uiso 1 1 calc R . .
C36 C 0.83819(17) 0.5163(2) -0.24512(17) 0.0588(17) Uani 1 1 d . . .
H36A H 0.8422 0.5000 -0.2667 0.071 Uiso 1 1 calc R . .
C37 C 0.81563(15) 0.50136(18) -0.21688(16) 0.0473(14) Uani 1 1 d . . .
H37A H 0.8052 0.4745 -0.2188 0.057 Uiso 1 1 calc R . .
C38 C 0.80869(14) 0.52541(17) -0.18653(15) 0.0401(13) Uani 1 1 d . . .
C39 C 0.82471(14) 0.56480(17) -0.18393(16) 0.0429(13) Uani 1 1 d . . .
H39A H 0.8198 0.5818 -0.1630 0.051 Uiso 1 1 calc R . .
C40 C 0.78472(14) 0.51001(18) -0.15579(16) 0.0414(13) Uani 1 1 d . . .
C41 C 0.70580(15) 0.45685(19) -0.05082(17) 0.0467(15) Uani 1 1 d . . .
C42 C 0.68215(12) 0.44192(19) -0.02001(15) 0.0502(15) Uani 1 1 d D . .
C43 C 0.67301(15) 0.4014(2) -0.01703(17) 0.076(2) Uani 1 1 d D A .
H43A H 0.6821 0.3818 -0.0343 0.092 Uiso 1 1 calc R . .
C44 C 0.65017(16) 0.3890(2) 0.01178(19) 0.090(3) Uani 1 1 d D . .
C45 C 0.63663(14) 0.4157(2) 0.03704(17) 0.069(2) Uani 1 1 d D A .
H45A H 0.6211 0.4062 0.0564 0.083 Uiso 1 1 calc R . .
C46 C 0.64568(13) 0.45702(19) 0.03435(14) 0.0472(15) Uani 1 1 d D . .
C47 C 0.66890(12) 0.4700(2) 0.00515(15) 0.0521(15) Uani 1 1 d D A .
H47A H 0.6754 0.4982 0.0030 0.063 Uiso 1 1 calc R . .
C48 C 0.63023(15) 0.4891(2) 0.06067(14) 0.0473(15) Uani 1 1 d . A .
C49 C 0.85344(13) 0.59877(17) 0.21458(14) 0.0365(12) Uani 1 1 d . . .
C50 C 0.88532(12) 0.57440(14) 0.19926(14) 0.0397(13) Uani 1 1 d D . .
C51 C 0.90859(14) 0.55240(15) 0.22383(15) 0.0502(15) Uani 1 1 d D D .
H51A H 0.8930 0.5315 0.2363 0.060 Uiso 1 1 calc R . .
H51B H 0.9183 0.5715 0.2436 0.060 Uiso 1 1 calc R . .
C52 C 0.93979(16) 0.53199(16) 0.20886(18) 0.074(2) Uani 1 1 d D . .
C53 C 0.94725(15) 0.53353(15) 0.17128(16) 0.0576(17) Uani 1 1 d D D .
H53A H 0.9684 0.5195 0.1620 0.069 Uiso 1 1 calc R . .
C54 C 0.92326(14) 0.55597(15) 0.14718(14) 0.0443(14) Uani 1 1 d D . .
C55 C 0.89194(13) 0.57668(13) 0.16111(14) 0.0390(13) Uani 1 1 d D D .
H55A H 0.8755 0.5920 0.1447 0.047 Uiso 1 1 calc R . .
C56 C 0.93141(15) 0.56130(17) 0.10589(15) 0.0422(13) Uani 1 1 d . D .
C57 C 0.96828(15) 0.58966(18) -0.02579(14) 0.0418(14) Uani 1 1 d . . .
C58 C 0.98019(12) 0.59752(13) -0.06561(14) 0.0370(12) Uani 1 1 d D . .
C59 C 1.01197(14) 0.57768(15) -0.07870(15) 0.0513(15) Uani 1 1 d D F .
H59A H 1.0268 0.5602 -0.0626 0.062 Uiso 1 1 calc R . .
C60 C 1.02142(14) 0.58392(16) -0.11568(18) 0.0654(19) Uani 1 1 d D . .
C61 C 1.00036(15) 0.60896(16) -0.13944(16) 0.0565(17) Uani 1 1 d D F .
H61A H 1.0074 0.6128 -0.1647 0.068 Uiso 1 1 calc R . .
C62 C 0.96850(13) 0.62885(14) -0.12635(14) 0.0431(13) Uani 1 1 d D . .
C63 C 0.95807(14) 0.62326(14) -0.08903(15) 0.0418(13) Uani 1 1 d D F .
H63A H 0.9365 0.6367 -0.0799 0.050 Uiso 1 1 calc R . .
C64 C 0.94354(15) 0.65368(17) -0.15293(15) 0.0416(13) Uani 1 1 d . F .
C65 C 0.85441(16) 0.72002(16) -0.24852(16) 0.0444(14) Uani 1 1 d . . .
C66 C 0.82605(13) 0.73716(14) -0.27572(15) 0.0426(13) Uani 1 1 d D . .
C67 C 0.82839(15) 0.73088(15) -0.31420(17) 0.0590(17) Uani 1 1 d D G .
H67A H 0.8478 0.7141 -0.3235 0.071 Uiso 1 1 calc R . .
C68 C 0.80288(17) 0.74884(16) -0.33821(18) 0.072(2) Uani 1 1 d D . .
C69 C 0.77409(16) 0.77354(16) -0.32608(17) 0.0570(16) Uani 1 1 d D G .
H69A H 0.7565 0.7858 -0.3435 0.068 Uiso 1 1 calc R . .
C70 C 0.77154(14) 0.78007(15) -0.28693(15) 0.0446(14) Uani 1 1 d D . .
C71 C 0.79744(14) 0.76182(14) -0.26275(16) 0.0469(14) Uani 1 1 d D G .
H71A H 0.7958 0.7661 -0.2365 0.056 Uiso 1 1 calc R . .
C72 C 0.74238(15) 0.8083(2) -0.27266(16) 0.0483(15) Uani 1 1 d . G .
C73 C 0.99517(16) 0.77669(19) 0.11558(17) 0.0484(14) Uani 1 1 d . . .
C74 C 1.01511(15) 0.73731(17) 0.10446(11) 0.0440(14) Uani 1 1 d D . .
C75 C 1.05358(17) 0.73360(19) 0.11104(12) 0.0561(16) Uani 1 1 d D E .
H75A H 1.0678 0.7559 0.1214 0.067 Uiso 1 1 calc R . .
C76 C 1.07092(17) 0.6974(2) 0.10240(12) 0.0653(19) Uani 1 1 d D . .
C77 C 1.05034(17) 0.6645(2) 0.08716(12) 0.0593(17) Uani 1 1 d D E .
H77A H 1.0627 0.6395 0.0813 0.071 Uiso 1 1 calc R . .
C78 C 1.01184(15) 0.66833(16) 0.08064(11) 0.0418(13) Uani 1 1 d D . .
C79 C 0.99426(16) 0.70480(17) 0.08930(11) 0.0438(14) Uani 1 1 d D E .
H79A H 0.9678 0.7076 0.0849 0.053 Uiso 1 1 calc R . .
C80 C 0.98854(16) 0.63329(18) 0.06541(14) 0.0430(14) Uani 1 1 d . E .
C81 C 0.91353(15) 0.51299(18) 0.01327(14) 0.0418(13) Uani 1 1 d . . .
C82 C 0.89302(14) 0.47852(19) -0.00607(12) 0.0466(14) Uani 1 1 d D . .
C83 C 0.90803(16) 0.43888(19) -0.00533(14) 0.0575(17) Uani 1 1 d D C .
H83A H 0.9312 0.4331 0.0080 0.069 Uiso 1 1 calc R . .
C84 C 0.88847(18) 0.4086(2) -0.02428(15) 0.0648(19) Uani 1 1 d D . .
C85 C 0.85505(16) 0.41527(19) -0.04384(14) 0.0552(16) Uani 1 1 d D C .
H85A H 0.8424 0.3933 -0.0566 0.066 Uiso 1 1 calc R . .
C86 C 0.84007(15) 0.45421(19) -0.04471(13) 0.0457(14) Uani 1 1 d D . .
C87 C 0.85898(15) 0.48612(19) -0.02581(12) 0.0468(14) Uani 1 1 d D C .
H87A H 0.8487 0.5131 -0.0264 0.056 Uiso 1 1 calc R . .
C88 C 0.80447(15) 0.4639(2) -0.06670(17) 0.0512(16) Uani 1 1 d . C .
C89 C 0.68453(15) 0.50363(18) -0.13802(17) 0.0446(14) Uani 1 1 d . . .
C90 C 0.64723(14) 0.51300(17) -0.15772(14) 0.0464(14) Uani 1 1 d D . .
C91 C 0.63008(16) 0.48491(19) -0.18229(15) 0.0646(19) Uani 1 1 d D B .
H91A H 0.6421 0.4595 -0.1874 0.077 Uiso 1 1 calc R . .
C92 C 0.59654(19) 0.4937(2) -0.19875(15) 0.084(2) Uani 1 1 d D . .
C93 C 0.57766(17) 0.5306(2) -0.19218(15) 0.0656(19) Uani 1 1 d D B .
H93A H 0.5538 0.5361 -0.2043 0.079 Uiso 1 1 calc R . .
C94 C 0.59423(15) 0.55904(17) -0.16781(14) 0.0456(14) Uani 1 1 d D . .
C95 C 0.62902(14) 0.55002(16) -0.15068(13) 0.0420(13) Uani 1 1 d D B .
H95A H 0.6406 0.5694 -0.1339 0.050 Uiso 1 1 calc R . .
C96 C 0.57440(15) 0.59686(17) -0.15763(17) 0.0436(14) Uani 1 1 d . B .
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
O11 Cu1 O13 87.83(18) 7_665 7_665
O11 Cu1 O1 168.13(17) 7_665 .
O13 Cu1 O1 89.24(18) 7_665 .
O11 Cu1 O23 90.31(17) 7_665 .
O13 Cu1 O23 170.54(16) 7_665 .
O1 Cu1 O23 90.71(17) . .
O11 Cu1 O49 93.70(18) 7_665 .
O13 Cu1 O49 92.56(16) 7_665 .
O1 Cu1 O49 97.92(18) . .
O23 Cu1 O49 96.81(16) . .
O11 Cu1 Cu2 82.55(12) 7_665 .
O13 Cu1 Cu2 84.34(12) 7_665 .
O1 Cu1 Cu2 85.71(13) . .
O23 Cu1 Cu2 86.22(12) . .
O49 Cu1 Cu2 175.21(13) . .
O24 Cu2 O12 88.68(17) . 7_665
O24 Cu2 O2 91.08(18) . .
O12 Cu2 O2 169.73(16) 7_665 .
O24 Cu2 O14 168.37(16) . 7_665
O12 Cu2 O14 89.61(17) 7_665 7_665
O2 Cu2 O14 88.56(18) . 7_665
O24 Cu2 O50 93.8(2) . .
O12 Cu2 O50 94.52(18) 7_665 .
O2 Cu2 O50 95.74(19) . .
O14 Cu2 O50 97.8(2) 7_665 .
O24 Cu2 Cu1 82.99(13) . .
O12 Cu2 Cu1 86.17(12) 7_665 .
O2 Cu2 Cu1 83.62(12) . .
O14 Cu2 Cu1 85.42(12) 7_665 .
O50 Cu2 Cu1 176.70(16) . .
O5 Cu3 O25 88.38(17) . .
O5 Cu3 O3 168.92(15) . .
O25 Cu3 O3 90.83(17) . .
O5 Cu3 O35 90.65(18) . 7_665
O25 Cu3 O35 170.07(15) . 7_665
O3 Cu3 O35 88.23(17) . 7_665
O5 Cu3 O51 99.40(15) . .
O25 Cu3 O51 95.99(16) . .
O3 Cu3 O51 91.67(15) . .
O35 Cu3 O51 93.92(17) 7_665 .
O5 Cu3 Cu4 84.95(11) . .
O25 Cu3 Cu4 83.18(11) . .
O3 Cu3 Cu4 83.98(11) . .
O35 Cu3 Cu4 86.89(12) 7_665 .
O51 Cu3 Cu4 175.56(12) . .
O4 Cu4 O26 91.20(17) . .
O4 Cu4 O6 169.82(15) . .
O26 Cu4 O6 87.15(18) . .
O4 Cu4 O36 89.81(17) . 7_665
O26 Cu4 O36 168.69(16) . 7_665
O6 Cu4 O36 89.87(17) . 7_665
O4 Cu4 O52 93.05(17) . .
O26 Cu4 O52 97.54(17) . .
O6 Cu4 O52 97.12(17) . .
O36 Cu4 O52 93.65(18) 7_665 .
O4 Cu4 Cu3 85.58(11) . .
O26 Cu4 Cu3 86.15(11) . .
O6 Cu4 Cu3 84.29(11) . .
O36 Cu4 Cu3 82.69(12) 7_665 .
O52 Cu4 Cu3 176.09(13) . .
O7 Cu5 O9 169.23(15) . .
O7 Cu5 O37 90.30(18) . .
O9 Cu5 O37 88.72(17) . .
O7 Cu5 O47 89.05(17) . 7_665
O9 Cu5 O47 89.76(17) . 7_665
O37 Cu5 O47 168.42(16) . 7_665
O7 Cu5 O53 96.40(18) . .
O9 Cu5 O53 94.36(18) . .
O37 Cu5 O53 96.46(17) . .
O47 Cu5 O53 95.09(17) 7_665 .
O7 Cu5 Cu6 83.89(12) . .
O9 Cu5 Cu6 85.34(12) . .
O37 Cu5 Cu6 83.80(12) . .
O47 Cu5 Cu6 84.63(12) 7_665 .
O53 Cu5 Cu6 179.60(16) . .
O38 Cu6 O48 170.29(16) . 7_665
O38 Cu6 O10 90.58(18) . .
O48 Cu6 O10 88.46(18) 7_665 .
O38 Cu6 O8 88.81(18) . .
O48 Cu6 O8 90.33(18) 7_665 .
O10 Cu6 O8 169.16(15) . .
O38 Cu6 O54 94.80(19) . .
O48 Cu6 O54 94.91(19) 7_665 .
O10 Cu6 O54 95.47(18) . .
O8 Cu6 O54 95.37(18) . .
O38 Cu6 Cu5 85.33(12) . .
O48 Cu6 Cu5 84.96(12) 7_665 .
O10 Cu6 Cu5 83.97(12) . .
O8 Cu6 Cu5 85.19(11) . .
O54 Cu6 Cu5 179.43(15) . .
O39 Cu7 O27 89.33(18) . .
O39 Cu7 O41 170.96(16) . .
O27 Cu7 O41 90.39(18) . .
O39 Cu7 O29 90.14(18) . .
O27 Cu7 O29 167.25(15) . .
O41 Cu7 O29 88.15(17) . .
O39 Cu7 O59 95.31(16) . .
O27 Cu7 O59 97.83(14) . .
O41 Cu7 O59 93.69(16) . .
O29 Cu7 O59 94.90(14) . .
O39 Cu7 Cu8 85.35(12) . .
O27 Cu7 Cu8 84.59(11) . .
O41 Cu7 Cu8 85.63(12) . .
O29 Cu7 Cu8 82.68(11) . .
O59 Cu7 Cu8 177.50(10) . .
O40 Cu8 O28 88.12(17) . .
O40 Cu8 O42 166.96(16) . .
O28 Cu8 O42 91.60(18) . .
O40 Cu8 O30 88.76(18) . .
O28 Cu8 O30 169.92(15) . .
O42 Cu8 O30 89.29(18) . .
O40 Cu8 O60 97.87(19) . .
O28 Cu8 O60 94.55(17) . .
O42 Cu8 O60 95.14(19) . .
O30 Cu8 O60 95.38(17) . .
O40 Cu8 Cu7 83.95(12) . .
O28 Cu8 Cu7 84.35(11) . .
O42 Cu8 Cu7 83.05(12) . .
O30 Cu8 Cu7 85.79(11) . .
O60 Cu8 Cu7 177.85(16) . .
O33 Cu9 O31 171.80(15) . .
O33 Cu9 O15 90.60(18) . .
O31 Cu9 O15 90.58(18) . .
O33 Cu9 O17 88.69(18) . .
O31 Cu9 O17 88.30(17) . .
O15 Cu9 O17 166.72(15) . .
O33 Cu9 O55 94.84(16) . .
O31 Cu9 O55 93.21(16) . .
O15 Cu9 O55 92.83(16) . .
O17 Cu9 O55 100.44(16) . .
O33 Cu9 Cu10 87.79(12) . .
O31 Cu9 Cu10 84.30(12) . .
O15 Cu9 Cu10 82.82(11) . .
O17 Cu9 Cu10 83.91(11) . .
O55 Cu9 Cu10 174.95(12) . .
O16 Cu10 O18 171.56(15) . .
O16 Cu10 O32 90.23(17) . .
O18 Cu10 O32 87.95(18) . .
O16 Cu10 O34 89.96(17) . .
O18 Cu10 O34 89.93(18) . .
O32 Cu10 O34 166.72(15) . .
O16 Cu10 O56 93.73(18) . .
O18 Cu10 O56 94.70(18) . .
O32 Cu10 O56 98.92(18) . .
O34 Cu10 O56 94.32(18) . .
O16 Cu10 Cu9 86.06(11) . .
O18 Cu10 Cu9 85.57(11) . .
O32 Cu10 Cu9 85.15(12) . .
O34 Cu10 Cu9 81.61(12) . .
O56 Cu10 Cu9 175.92(15) . .
O21 Cu11 O45 89.39(18) . .
O21 Cu11 O43 89.86(18) . .
O45 Cu11 O43 168.22(16) . .
O21 Cu11 O19 169.50(16) . .
O45 Cu11 O19 89.96(18) . .
O43 Cu11 O19 88.63(17) . .
O21 Cu11 O57 94.76(16) . .
O45 Cu11 O57 91.90(17) . .
O43 Cu11 O57 99.88(17) . .
O19 Cu11 O57 95.74(16) . .
O21 Cu11 Cu12 85.35(12) . .
O45 Cu11 Cu12 81.65(12) . .
O43 Cu11 Cu12 86.57(12) . .
O19 Cu11 Cu12 84.19(12) . .
O57 Cu11 Cu12 173.55(12) . .
O46 Cu12 O44 170.37(17) . .
O46 Cu12 O22 89.48(18) . .
O44 Cu12 O22 88.95(18) . .
O46 Cu12 O20 90.03(18) . .
O44 Cu12 O20 89.59(18) . .
O22 Cu12 O20 168.32(17) . .
O46 Cu12 O58 96.47(19) . .
O44 Cu12 O58 93.15(19) . .
O22 Cu12 O58 96.9(2) . .
O20 Cu12 O58 94.8(2) . .
O46 Cu12 Cu11 86.86(12) . .
O44 Cu12 Cu11 83.52(12) . .
O22 Cu12 Cu11 83.71(13) . .
O20 Cu12 Cu11 84.61(12) . .
O58 Cu12 Cu11 176.61(16) . .
C1 O1 Cu1 120.0(4) . .
C1 O2 Cu2 123.0(3) . .
C8 O3 Cu3 122.4(3) . .
C8 O4 Cu4 121.6(3) . .
C9 O5 Cu3 121.1(4) . .
C9 O6 Cu4 121.5(4) . .
C16 O7 Cu5 123.5(4) . .
C16 O8 Cu6 122.3(4) . .
C17 O9 Cu5 121.6(4) . .
C17 O10 Cu6 123.9(3) . .
C24 O11 Cu1 125.1(3) . 7_665
C24 O12 Cu2 121.1(4) . 7_665
C25 O13 Cu1 123.4(4) . 7_665
C25 O14 Cu2 121.3(4) . 7_665
C32 O15 Cu9 124.7(3) . .
C32 O16 Cu10 121.6(4) . .
C33 O17 Cu9 121.9(4) . .
C33 O18 Cu10 121.2(4) . .
C40 O19 Cu11 122.8(3) . .
C40 O20 Cu12 123.3(4) . .
C41 O21 Cu11 121.8(4) . .
C41 O22 Cu12 123.7(4) . .
C48 O23 Cu1 119.4(4) . .
C48 O24 Cu2 124.3(4) . .
C49 O25 Cu3 123.7(3) . .
C49 O26 Cu4 120.8(3) . .
C56 O27 Cu7 121.0(4) . .
C56 O28 Cu8 121.2(3) . .
C57 O29 Cu7 123.3(3) . .
C57 O30 Cu8 119.2(4) . .
C64 O31 Cu9 122.9(4) . .
C64 O32 Cu10 120.5(3) . .
C65 O33 Cu9 120.1(4) . .
C65 O34 Cu10 125.8(3) . .
C72 O35 Cu3 120.3(4) . 7_665
C72 O36 Cu4 125.1(4) . 7_665
C73 O37 Cu5 122.3(4) . .
C73 O38 Cu6 122.3(4) . .
C80 O39 Cu7 121.1(4) . .
C80 O40 Cu8 122.6(4) . .
C81 O41 Cu7 120.5(4) . .
C81 O42 Cu8 123.6(4) . .
C88 O43 Cu11 119.4(4) . .
C88 O44 Cu12 124.2(4) . .
C89 O45 Cu11 125.0(4) . .
C89 O46 Cu12 120.5(4) . .
C96 O47 Cu5 122.0(4) . 7_665
C96 O48 Cu6 123.2(3) . 7_665
C44 O61 H61B 109.5 . .
H61B O61 H44A 104.3 . .
C92 O62 H62A 109.5 . .
H62A O62 H92A 106.7 . .
C84 O63 H63B 109.5 . .
C52 O64 H64A 109.5 . .
H64A O64 H52A 118.3 . .
C76 O65 H65A 109.5 . .
H65A O65 H76A 101.8 . .
C60 O66 H66A 109.5 . .
H66A O66 H60A 114.4 . .
C68 O67 H67B 109.5 . .
H67B O67 H68B 104.8 . .
C20 O68 H68A 109.5 . .
O2 C1 O1 127.2(5) . .
O2 C1 C2 116.8(5) . .
O1 C1 C2 115.9(5) . .
C3 C2 C7 120.9(5) . .
C3 C2 C1 121.6(5) . .
C7 C2 C1 117.5(5) . .
C2 C3 C4 120.7(6) . .
C2 C3 H3A 119.6 . .
C4 C3 H3A 119.6 . .
C3 C4 C5 119.3(6) . .
C3 C4 H4A 120.4 . .
C5 C4 H4A 120.4 . .
C4 C5 C6 120.6(5) . .
C4 C5 H5A 119.7 . .
C6 C5 H5A 119.7 . .
C5 C6 C7 118.9(5) . .
C5 C6 C8 121.7(5) . .
C7 C6 C8 119.3(5) . .
C2 C7 C6 119.4(5) . .
C2 C7 H7A 120.3 . .
C6 C7 H7A 120.3 . .
O4 C8 O3 126.2(5) . .
O4 C8 C6 117.1(4) . .
O3 C8 C6 116.6(5) . .
O5 C9 O6 127.9(5) . .
O5 C9 C10 116.0(5) . .
O6 C9 C10 116.1(5) . .
C11 C10 C15 120.4(6) . .
C11 C10 C9 121.0(6) . .
C15 C10 C9 118.5(5) . .
C10 C11 C12 120.3(6) . .
C10 C11 H11A 119.9 . .
C12 C11 H11A 119.9 . .
C13 C12 C11 119.4(6) . .
C13 C12 H12A 120.3 . .
C11 C12 H12A 120.3 . .
C12 C13 C14 120.3(6) . .
C12 C13 H13A 119.9 . .
C14 C13 H13A 119.9 . .
C15 C14 C13 119.9(6) . .
C15 C14 C16 120.8(5) . .
C13 C14 C16 119.4(6) . .
C14 C15 C10 119.7(6) . .
C14 C15 H15A 120.2 . .
C10 C15 H15A 120.2 . .
O8 C16 O7 125.0(5) . .
O8 C16 C14 117.4(5) . .
O7 C16 C14 117.5(5) . .
O10 C17 O9 125.0(5) . .
O10 C17 C18 117.3(5) . .
O9 C17 C18 117.7(5) . .
C19 C18 C23 119.4(5) . .
C19 C18 C17 120.9(5) . .
C23 C18 C17 119.7(5) . .
C20 C19 C18 120.3(5) . .
C20 C19 H19A 119.8 . .
C18 C19 H19A 119.8 . .
O68 C20 C21 109.5(9) . .
O68 C20 C19 129.9(9) . .
C21 C20 C19 120.5(6) . .
C21 C20 H20A 119.8 . .
C19 C20 H20A 119.7 . .
C20 C21 C22 119.6(6) . .
C20 C21 H21A 120.2 . .
C22 C21 H21A 120.2 . .
C23 C22 C21 120.0(5) . .
C23 C22 C24 120.3(5) . .
C21 C22 C24 119.7(5) . .
C22 C23 C18 120.2(5) . .
C22 C23 H23A 119.9 . .
C18 C23 H23A 119.9 . .
O12 C24 O11 125.0(5) . .
O12 C24 C22 117.9(5) . .
O11 C24 C22 117.0(5) . .
O13 C25 O14 125.4(5) . .
O13 C25 C26 117.9(5) . .
O14 C25 C26 116.7(5) . .
C27 C26 C31 120.1(5) . .
C27 C26 C25 120.2(6) . .
C31 C26 C25 119.7(5) . .
C26 C27 C28 118.8(6) . .
C26 C27 H27A 120.6 . .
C28 C27 H27A 120.6 . .
C29 C28 C27 121.0(6) . .
C29 C28 H28A 119.5 . .
C27 C28 H28A 119.5 . .
C28 C29 C30 120.9(6) . .
C28 C29 H29A 119.5 . .
C30 C29 H29A 119.5 . .
C31 C30 C29 117.9(6) . .
C31 C30 C32 121.4(5) . .
C29 C30 C32 120.7(5) . .
C30 C31 C26 121.1(5) . .
C30 C31 H31A 119.4 . .
C26 C31 H31A 119.4 . .
O16 C32 O15 124.7(5) . .
O16 C32 C30 116.7(5) . .
O15 C32 C30 118.6(5) . .
O17 C33 O18 127.2(5) . .
O17 C33 C34 116.1(5) . .
O18 C33 C34 116.6(5) . .
C39 C34 C35 118.6(5) . .
C39 C34 C33 120.0(5) . .
C35 C34 C33 121.3(5) . .
C36 C35 C34 121.2(6) . .
C36 C35 H35A 119.4 . .
C34 C35 H35A 119.4 . .
C35 C36 C37 120.2(6) . .
C35 C36 H36A 119.9 . .
C37 C36 H36A 119.9 . .
C38 C37 C36 119.9(6) . .
C38 C37 H37A 120.0 . .
C36 C37 H37A 120.0 . .
C37 C38 C39 119.2(5) . .
C37 C38 C40 121.0(5) . .
C39 C38 C40 119.8(5) . .
C34 C39 C38 120.8(5) . .
C34 C39 H39A 119.6 . .
C38 C39 H39A 119.6 . .
O20 C40 O19 124.7(5) . .
O20 C40 C38 117.8(5) . .
O19 C40 C38 117.4(5) . .
O21 C41 O22 125.2(5) . .
O21 C41 C42 117.4(5) . .
O22 C41 C42 117.4(5) . .
C43 C42 C47 120.0(6) . .
C43 C42 C41 121.0(5) . .
C47 C42 C41 118.9(6) . .
C42 C43 C44 119.0(6) . .
C42 C43 H43A 120.5 . .
C44 C43 H43A 120.5 . .
C45 C44 O61 120.8(10) . .
C45 C44 C43 122.6(7) . .
O61 C44 C43 116.6(10) . .
C45 C44 H44A 118.7 . .
C43 C44 H44A 118.7 . .
C44 C45 C46 119.1(6) . .
C44 C45 H45A 120.5 . .
C46 C45 H45A 120.5 . .
C45 C46 C47 118.8(5) . .
C45 C46 C48 122.0(5) . .
C47 C46 C48 119.1(6) . .
C42 C47 C46 120.5(6) . .
C42 C47 H47A 119.8 . .
C46 C47 H47A 119.8 . .
O24 C48 O23 126.8(6) . .
O24 C48 C46 117.6(5) . .
O23 C48 C46 115.6(6) . .
O26 C49 O25 125.5(5) . .
O26 C49 C50 117.3(4) . .
O25 C49 C50 117.2(5) . .
C51 C50 C55 121.8(5) . .
C51 C50 C49 118.9(5) . .
C55 C50 C49 119.2(5) . .
C50 C51 C52 117.5(5) . .
C50 C51 H51A 107.9 . .
C52 C51 H51A 107.9 . .
C50 C51 H51B 107.9 . .
C52 C51 H51B 107.9 . .
H51A C51 H51B 107.2 . .
O64 C52 C53 115.1(9) . .
O64 C52 C51 122.5(9) . .
C53 C52 C51 122.4(5) . .
C53 C52 H52A 118.8 . .
C51 C52 H52A 118.8 . .
C52 C53 C54 118.8(5) . .
C52 C53 H53A 120.6 . .
C54 C53 H53A 120.6 . .
C53 C54 C55 120.3(5) . .
C53 C54 C56 121.4(5) . .
C55 C54 C56 118.2(5) . .
C50 C55 C54 119.2(5) . .
C50 C55 H55A 120.4 . .
C54 C55 H55A 120.4 . .
O28 C56 O27 127.2(5) . .
O28 C56 C54 118.7(5) . .
O27 C56 C54 114.0(5) . .
O29 C57 O30 126.8(5) . .
O29 C57 C58 115.8(4) . .
O30 C57 C58 117.4(5) . .
C59 C58 C63 121.2(5) . .
C59 C58 C57 119.7(5) . .
C63 C58 C57 119.1(4) . .
C60 C59 C58 118.7(5) . .
C60 C59 H59A 120.6 . .
C58 C59 H59A 120.6 . .
O66 C60 C61 117.2(9) . .
O66 C60 C59 121.1(9) . .
C61 C60 C59 121.6(5) . .
C61 C60 H60A 119.2 . .
C59 C60 H60A 119.1 . .
C60 C61 C62 119.7(5) . .
C60 C61 H61A 120.2 . .
C62 C61 H61A 120.2 . .
C61 C62 C63 120.3(5) . .
C61 C62 C64 120.0(5) . .
C63 C62 C64 119.5(5) . .
C58 C63 C62 118.5(5) . .
C58 C63 H63A 120.8 . .
C62 C63 H63A 120.8 . .
O31 C64 O32 126.5(5) . .
O31 C64 C62 116.5(5) . .
O32 C64 C62 117.0(5) . .
O33 C65 O34 124.6(5) . .
O33 C65 C66 118.8(5) . .
O34 C65 C66 116.5(5) . .
C71 C66 C67 119.2(5) . .
C71 C66 C65 119.2(5) . .
C67 C66 C65 121.6(5) . .
C68 C67 C66 119.6(6) . .
C68 C67 H67A 120.2 . .
C66 C67 H67A 120.2 . .
C67 C68 O67 120.7(9) . .
C67 C68 C69 122.5(6) . .
O67 C68 C69 116.9(9) . .
C67 C68 H68B 118.7 . .
C69 C68 H68B 118.8 . .
C68 C69 C70 118.2(6) . .
C68 C69 H69A 120.9 . .
C70 C69 H69A 120.9 . .
C71 C70 C69 119.1(5) . .
C71 C70 C72 120.7(5) . .
C69 C70 C72 120.2(5) . .
C70 C71 C66 121.5(5) . .
C70 C71 H71A 119.3 . .
C66 C71 H71A 119.3 . .
O35 C72 O36 125.0(5) . .
O35 C72 C70 119.9(5) . .
O36 C72 C70 115.1(5) . .
O37 C73 O38 125.9(5) . .
O37 C73 C74 117.4(5) . .
O38 C73 C74 116.7(5) . .
C75 C74 C79 120.5(5) . .
C75 C74 C73 119.8(5) . .
C79 C74 C73 119.7(5) . .
C76 C75 C74 119.2(6) . .
C76 C75 H75A 120.4 . .
C74 C75 H75A 120.4 . .
O65 C76 C75 122.7(10) . .
O65 C76 C77 116.4(10) . .
C75 C76 C77 120.9(6) . .
C75 C76 H76A 119.5 . .
C77 C76 H76A 119.6 . .
C78 C77 C76 119.7(6) . .
C78 C77 H77A 120.2 . .
C76 C77 H77A 120.2 . .
C79 C78 C77 119.6(6) . .
C79 C78 C80 119.1(5) . .
C77 C78 C80 121.3(5) . .
C78 C79 C74 120.1(5) . .
C78 C79 H79A 119.9 . .
C74 C79 H79A 119.9 . .
O40 C80 O39 125.4(5) . .
O40 C80 C78 118.2(5) . .
O39 C80 C78 116.4(5) . .
O41 C81 O42 125.0(5) . .
O41 C81 C82 117.8(5) . .
O42 C81 C82 117.2(5) . .
C83 C82 C87 119.7(6) . .
C83 C82 C81 120.5(5) . .
C87 C82 C81 119.8(5) . .
C84 C83 C82 118.0(6) . .
C84 C83 H83A 121.0 . .
C82 C83 H83A 121.0 . .
O63 C84 C83 125.3(10) . .
O63 C84 C85 111.4(10) . .
C83 C84 C85 123.3(6) . .
C83 C84 H84A 118.3 . .
C85 C84 H84A 118.4 . .
C84 C85 C86 119.0(6) . .
C84 C85 H85A 120.5 . .
C86 C85 H85A 120.5 . .
C85 C86 C87 119.8(6) . .
C85 C86 C88 121.7(6) . .
C87 C86 C88 118.5(6) . .
C86 C87 C82 120.1(6) . .
C86 C87 H87A 119.9 . .
C82 C87 H87A 119.9 . .
O43 C88 O44 126.1(6) . .
O43 C88 C86 117.5(6) . .
O44 C88 C86 116.4(5) . .
O45 C89 O46 125.3(5) . .
O45 C89 C90 116.9(5) . .
O46 C89 C90 117.7(5) . .
C91 C90 C95 119.1(5) . .
C91 C90 C89 121.1(5) . .
C95 C90 C89 119.8(5) . .
C92 C91 C90 119.7(6) . .
C92 C91 H91A 120.2 . .
C90 C91 H91A 120.2 . .
C91 C92 O62 119.9(9) . .
C91 C92 C93 122.4(6) . .
O62 C92 C93 117.8(9) . .
C91 C92 H92A 118.8 . .
C93 C92 H92A 118.9 . .
C94 C93 C92 118.9(6) . .
C94 C93 H93A 120.6 . .
C92 C93 H93A 120.6 . .
C93 C94 C95 119.0(5) . .
C93 C94 C96 121.2(5) . .
C95 C94 C96 119.7(5) . .
C94 C95 C90 121.0(5) . .
C94 C95 H95A 119.5 . .
C90 C95 H95A 119.5 . .
O48 C96 O47 124.9(5) . .
O48 C96 C94 117.7(5) . .
O47 C96 C94 117.3(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O11 1.947(4) 7_665
Cu1 O13 1.952(4) 7_665
Cu1 O1 1.960(4) .
Cu1 O23 1.962(4) .
Cu1 O49 2.184(4) .
Cu1 Cu2 2.6084(15) .
Cu2 O24 1.952(4) .
Cu2 O12 1.954(4) 7_665
Cu2 O2 1.958(4) .
Cu2 O14 1.966(4) 7_665
Cu2 O50 2.169(4) .
Cu3 O5 1.953(4) .
Cu3 O25 1.956(4) .
Cu3 O3 1.964(4) .
Cu3 O35 1.965(4) 7_665
Cu3 O51 2.163(4) .
Cu3 Cu4 2.6003(18) .
Cu4 O4 1.946(4) .
Cu4 O26 1.952(4) .
Cu4 O6 1.956(4) .
Cu4 O36 1.956(4) 7_665
Cu4 O52 2.163(4) .
Cu5 O7 1.959(4) .
Cu5 O9 1.965(4) .
Cu5 O37 1.971(4) .
Cu5 O47 1.971(4) 7_665
Cu5 O53 2.155(4) .
Cu5 Cu6 2.6051(16) .
Cu6 O38 1.937(4) .
Cu6 O48 1.943(4) 7_665
Cu6 O10 1.953(4) .
Cu6 O8 1.956(4) .
Cu6 O54 2.183(4) .
Cu7 O39 1.943(4) .
Cu7 O27 1.952(4) .
Cu7 O41 1.958(4) .
Cu7 O29 1.977(4) .
Cu7 O59 2.130(4) .
Cu7 Cu8 2.5858(17) .
Cu8 O40 1.959(4) .
Cu8 O28 1.960(4) .
Cu8 O42 1.969(4) .
Cu8 O30 1.983(4) .
Cu8 O60 2.161(4) .
Cu9 O33 1.935(4) .
Cu9 O31 1.940(4) .
Cu9 O15 1.950(4) .
Cu9 O17 1.978(4) .
Cu9 O55 2.181(4) .
Cu9 Cu10 2.6077(16) .
Cu10 O16 1.948(4) .
Cu10 O18 1.948(4) .
Cu10 O32 1.961(4) .
Cu10 O34 1.961(4) .
Cu10 O56 2.161(4) .
Cu11 O21 1.957(4) .
Cu11 O45 1.964(4) .
Cu11 O43 1.967(4) .
Cu11 O19 1.975(4) .
Cu11 O57 2.179(4) .
Cu11 Cu12 2.6101(19) .
Cu12 O46 1.934(4) .
Cu12 O44 1.939(4) .
Cu12 O22 1.953(4) .
Cu12 O20 1.962(4) .
Cu12 O58 2.176(5) .
O1 C1 1.260(6) .
O2 C1 1.246(6) .
O3 C8 1.263(6) .
O4 C8 1.256(6) .
O5 C9 1.240(6) .
O6 C9 1.247(6) .
O7 C16 1.264(6) .
O8 C16 1.254(6) .
O9 C17 1.267(6) .
O10 C17 1.260(6) .
O11 C24 1.268(6) .
O11 Cu1 1.947(4) 7_665
O12 C24 1.242(6) .
O12 Cu2 1.954(4) 7_665
O13 C25 1.267(7) .
O13 Cu1 1.952(4) 7_665
O14 C25 1.275(6) .
O14 Cu2 1.965(4) 7_665
O15 C32 1.271(6) .
O16 C32 1.248(6) .
O17 C33 1.251(6) .
O18 C33 1.261(7) .
O19 C40 1.266(6) .
O20 C40 1.251(6) .
O21 C41 1.259(6) .
O22 C41 1.263(6) .
O23 C48 1.267(6) .
O24 C48 1.239(7) .
O25 C49 1.263(6) .
O26 C49 1.255(6) .
O27 C56 1.263(6) .
O28 C56 1.222(6) .
O29 C57 1.240(6) .
O30 C57 1.241(6) .
O31 C64 1.256(6) .
O32 C64 1.265(6) .
O33 C65 1.267(6) .
O34 C65 1.271(6) .
O35 C72 1.255(7) .
O35 Cu3 1.965(4) 7_665
O36 C72 1.276(6) .
O36 Cu4 1.956(4) 7_665
O37 C73 1.254(7) .
O38 C73 1.259(6) .
O39 C80 1.271(6) .
O40 C80 1.254(6) .
O41 C81 1.252(6) .
O42 C81 1.253(6) .
O43 C88 1.273(7) .
O44 C88 1.279(7) .
O45 C89 1.247(6) .
O46 C89 1.254(6) .
O47 C96 1.270(6) .
O47 Cu5 1.971(4) 7_665
O48 C96 1.270(7) .
O48 Cu6 1.943(4) 7_665
O61 C44 1.3620(14) .
O61 H61B 0.8400 .
O61 H44A 0.3959 .
O62 C92 1.3621(12) .
O62 H62A 0.8400 .
O62 H92A 0.3964 .
O63 C84 1.3618(14) .
O63 H63B 0.8400 .
O63 H84A 0.4201 .
O64 C52 1.3621(12) .
O64 H64A 0.8400 .
O64 H52A 0.4045 .
O65 C76 1.3621(14) .
O65 H65A 0.8400 .
O65 H76A 0.4028 .
O66 C60 1.3620(12) .
O66 H66A 0.8400 .
O66 H60A 0.4006 .
O67 C68 1.3620(14) .
O67 H67B 0.8400 .
O67 H68B 0.3988 .
O68 C20 1.3620(13) .
O68 H68A 0.8400 .
O68 H20A 0.4464 .
C1 C2 1.521(7) .
C2 C3 1.368(8) .
C2 C7 1.379(8) .
C3 C4 1.388(8) .
C3 H3A 0.9500 .
C4 C5 1.390(8) .
C4 H4A 0.9500 .
C5 C6 1.391(7) .
C5 H5A 0.9500 .
C6 C7 1.419(7) .
C6 C8 1.497(7) .
C7 H7A 0.9500 .
C9 C10 1.534(8) .
C10 C11 1.342(8) .
C10 C15 1.399(8) .
C11 C12 1.408(8) .
C11 H11A 0.9500 .
C12 C13 1.367(8) .
C12 H12A 0.9500 .
C13 C14 1.387(8) .
C13 H13A 0.9500 .
C14 C15 1.373(8) .
C14 C16 1.504(8) .
C15 H15A 0.9500 .
C17 C18 1.503(8) .
C18 C19 1.388(7) .
C18 C23 1.391(7) .
C19 C20 1.377(8) .
C19 H19A 0.9500 .
C20 C21 1.376(8) .
C20 H20A 0.9653 .
C21 C22 1.397(7) .
C21 H21A 0.9500 .
C22 C23 1.378(7) .
C22 C24 1.503(7) .
C23 H23A 0.9500 .
C25 C26 1.482(8) .
C26 C27 1.373(8) .
C26 C31 1.393(8) .
C27 C28 1.411(9) .
C27 H27A 0.9500 .
C28 C29 1.350(9) .
C28 H28A 0.9500 .
C29 C30 1.409(8) .
C29 H29A 0.9500 .
C30 C31 1.389(8) .
C30 C32 1.484(8) .
C31 H31A 0.9500 .
C33 C34 1.505(8) .
C34 C39 1.380(7) .
C34 C35 1.384(8) .
C35 C36 1.353(8) .
C35 H35A 0.9500 .
C36 C37 1.398(8) .
C36 H36A 0.9500 .
C37 C38 1.364(7) .
C37 H37A 0.9500 .
C38 C39 1.400(7) .
C38 C40 1.500(7) .
C39 H39A 0.9500 .
C41 C42 1.490(8) .
C42 C43 1.361(8) .
C42 C47 1.374(8) .
C43 C44 1.393(9) .
C43 H43A 0.9500 .
C44 C45 1.353(9) .
C44 H44A 0.9684 .
C45 C46 1.383(9) .
C45 H45A 0.9500 .
C46 C47 1.418(8) .
C46 C48 1.518(8) .
C47 H47A 0.9500 .
C49 C50 1.502(7) .
C50 C51 1.377(7) .
C50 C55 1.390(7) .
C51 C52 1.414(8) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.376(8) .
C52 H52A 0.9644 .
C53 C54 1.389(8) .
C53 H53A 0.9500 .
C54 C55 1.407(7) .
C54 C56 1.520(7) .
C55 H55A 0.9500 .
C57 C58 1.518(7) .
C58 C59 1.396(7) .
C58 C63 1.398(7) .
C59 C60 1.387(8) .
C59 H59A 0.9500 .
C60 C61 1.372(8) .
C60 H60A 0.9635 .
C61 C62 1.399(7) .
C61 H61A 0.9500 .
C62 C63 1.406(7) .
C62 C64 1.503(7) .
C63 H63A 0.9500 .
C65 C66 1.476(7) .
C66 C71 1.387(7) .
C66 C67 1.391(8) .
C67 C68 1.351(8) .
C67 H67A 0.9500 .
C68 C69 1.382(8) .
C68 H68B 0.9651 .
C69 C70 1.417(8) .
C69 H69A 0.9500 .
C70 C71 1.368(7) .
C70 C72 1.487(8) .
C71 H71A 0.9500 .
C73 C74 1.521(8) .
C74 C75 1.381(7) .
C74 C79 1.385(8) .
C75 C76 1.368(8) .
C75 H75A 0.9500 .
C76 C77 1.391(9) .
C76 H76A 0.9645 .
C77 C78 1.382(8) .
C77 H77A 0.9500 .
C78 C79 1.379(7) .
C78 C80 1.495(8) .
C79 H79A 0.9500 .
C81 C82 1.488(8) .
C82 C83 1.392(8) .
C82 C87 1.394(7) .
C83 C84 1.366(9) .
C83 H83A 0.9500 .
C84 C85 1.367(8) .
C84 H84A 0.9654 .
C85 C86 1.371(8) .
C85 H85A 0.9500 .
C86 C87 1.392(8) .
C86 C88 1.491(8) .
C87 H87A 0.9500 .
C89 C90 1.503(8) .
C90 C91 1.387(8) .
C90 C95 1.392(7) .
C91 C92 1.335(9) .
C91 H91A 0.9500 .
C92 C93 1.397(9) .
C92 H92A 0.9663 .
C93 C94 1.380(8) .
C93 H93A 0.9500 .
C94 C95 1.385(7) .
C94 C96 1.468(8) .
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 0.007 0.160 0.015 23552 7059 ' '
