#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/50/81/1508125.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_1508125
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         'C288 H216 Cu24 O120'
_chemical_formula_sum            'C288 H216 Cu24 O120'
_chemical_formula_weight         7121.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   28.083(3)
_cell_length_b                   59.645(6)
_cell_length_c                   82.288(8)
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      20.35
_cell_measurement_theta_min      2.18
_cell_volume                     137833(2)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0928
_diffrn_reflns_av_sigmaI/netI    0.0920
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       70
_diffrn_reflns_limit_k_min       -71
_diffrn_reflns_limit_l_max       98
_diffrn_reflns_limit_l_min       -97
_diffrn_reflns_number            260115
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.764
_exptl_absorpt_correction_T_max  0.7497
_exptl_absorpt_correction_T_min  0.6570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.686
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             28800
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.40
_platon_squeeze_details
;
;
_refine_diff_density_max         1.174
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     760
_refine_ls_number_reflns         30679
_refine_ls_number_restraints     267
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1654
_refine_ls_R_factor_gt           0.0744
_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+240.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1580
_refine_ls_wR_factor_ref         0.1729
_reflns_number_gt                11883
_reflns_number_total             30679
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            nchem.803-s6.cif
_cod_data_source_block           str5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' 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        137833(23)
_cod_original_sg_symbol_H-M      Fddd
_cod_database_code               1508125
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'
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 0.18010(2) 0.860873(12) 0.971816(8) 0.1038(3) Uani 1 1 d . . .
Cu2 Cu 0.11570(2) 0.861251(11) 0.948619(8) 0.0891(2) Uani 1 1 d . . .
Cu3 Cu 0.17310(2) 0.729522(12) 0.884082(9) 0.1081(3) Uani 1 1 d . . .
Cu4 Cu 0.10854(2) 0.761572(11) 0.883420(8) 0.0942(2) Uani 1 1 d . . .
Cu5 Cu -0.09285(2) 0.737925(12) 0.976064(9) 0.1068(2) Uani 1 1 d U . .
Cu6 Cu -0.09524(2) 0.766900(12) 0.951855(8) 0.1068(2) Uani 1 1 d . . .
O1 O 0.20639(13) 0.83571(6) 0.95991(5) 0.1156(13) Uani 1 1 d . . .
O2 O 0.15413(12) 0.83763(6) 0.93877(4) 0.0971(11) Uani 1 1 d . . .
O3 O 0.20096(12) 0.74766(6) 0.90100(5) 0.1093(12) Uani 1 1 d . . .
O4 O 0.14792(13) 0.77644(6) 0.89942(4) 0.1049(12) Uani 1 1 d . . .
O5 O 0.12994(12) 0.71637(5) 0.89999(5) 0.1073(12) Uani 1 1 d . . .
O6 O 0.07812(12) 0.74547(6) 0.90092(5) 0.1112(6) Uani 1 1 d . . .
O7 O -0.04268(12) 0.72424(6) 0.96323(5) 0.1112(6) Uani 1 1 d U . .
O8 O -0.04677(11) 0.74777(6) 0.94172(4) 0.1053(12) Uani 1 1 d . . .
O9 O -0.04936(12) 0.75932(6) 0.98529(4) 0.1080(8) Uani 1 1 d . . .
O10 O -0.04444(11) 0.78293(6) 0.96343(4) 0.1080(8) Uani 1 1 d . . .
O11 O 0.13659(15) 0.84122(7) 0.98243(5) 0.1133(14) Uani 1 1 d . . .
O12 O 0.08361(11) 0.83888(6) 0.96136(4) 0.0926(10) Uani 1 1 d . . .
O13 O 0.21576(12) 0.88173(6) 0.95827(5) 0.1011(11) Uani 1 1 d . . .
O14 O 0.15753(13) 0.88391(6) 0.93951(4) 0.0975(11) Uani 1 1 d . . .
O15 O 0.20671(13) 1.00258(7) 0.88239(5) 0.1193(14) Uani 1 1 d . . .
O16 O 0.14855(13) 0.97627(6) 0.88379(4) 0.1086(12) Uani 1 1 d . . .
O17 O 0.14292(12) 0.88574(6) 0.98072(4) 0.1069(12) Uani 1 1 d . . .
O18 O 0.08537(11) 0.88419(6) 0.96205(4) 0.0935(10) Uani 1 1 d . . .
O19 O -0.10447(12) 0.99486(6) 0.98495(4) 0.1078(6) Uani 1 1 d U . .
O20 O -0.10638(12) 0.96815(6) 0.96548(4) 0.1078(6) Uani 1 1 d U . .
O21 O 0.13515(15) 0.71552(6) 0.86669(5) 0.1207(14) Uani 1 1 d . . .
O22 O 0.07886(12) 0.74163(7) 0.86788(4) 0.1121(12) Uani 1 1 d . . .
O23 O -0.11137(12) 0.72050(6) 0.78627(4) 0.1090(8) Uani 1 1 d U . .
O24 O -0.10540(12) 0.74671(6) 0.80607(4) 0.1090(8) Uani 1 1 d U . .
O25 O 0.23226(13) 0.85679(8) 0.99132(5) 0.1559(18) Uani 1 1 d . . .
O26 O 0.06435(13) 0.86225(7) 0.92922(4) 0.1314(14) Uani 1 1 d . . .
O27 O 0.22686(13) 0.70316(6) 0.88756(6) 0.1597(19) Uani 1 1 d . . .
O28 O 0.05469(14) 0.78719(6) 0.88150(5) 0.1383(15) Uani 1 1 d . . .
O29 O -0.07600(15) 0.71514(8) 0.99665(5) 0.1559(17) Uani 1 1 d . . .
O30 O -0.10233(15) 0.78982(7) 0.93174(5) 0.1448(16) Uani 1 1 d . . .
C1 C 0.18723(19) 0.82901(8) 0.94667(7) 0.0779(14) Uani 1 1 d . . .
C2 C 0.21100(13) 0.80807(5) 0.93932(5) 0.0851(15) Uani 1 1 d G . .
C3 C 0.25068(13) 0.79834(6) 0.94655(4) 0.1016(18) Uani 1 1 d G . .
H3A H 0.2652 0.8053 0.9557 0.122 Uiso 1 1 calc R . .
C4 C 0.26909(10) 0.77842(6) 0.94042(5) 0.111(2) Uani 1 1 d GD A .
C5 C 0.24783(13) 0.76825(5) 0.92707(5) 0.1001(17) Uani 1 1 d G . .
H5A H 0.2604 0.7546 0.9229 0.120 Uiso 1 1 calc R . .
C6 C 0.20815(13) 0.77798(6) 0.91985(4) 0.0879(16) Uani 1 1 d G . .
C7 C 0.18974(9) 0.79789(6) 0.92597(5) 0.0878(15) Uani 1 1 d G . .
H7A H 0.1626 0.8045 0.9210 0.105 Uiso 1 1 calc R . .
C8 C 0.1831(2) 0.76630(9) 0.90583(6) 0.0849(15) Uani 1 1 d . . .
C9 C 0.31181(10) 0.76752(6) 0.94893(5) 0.145(3) Uani 1 1 d D . .
C10 C 0.2981(2) 0.76013(17) 0.96615(6) 0.178(3) Uani 0.50 1 d PD A 1
H10A H 0.3256 0.7531 0.9714 0.267 Uiso 0.50 1 calc PR A 1
H10B H 0.2719 0.7493 0.9656 0.267 Uiso 0.50 1 calc PR A 1
H10C H 0.2879 0.7732 0.9725 0.267 Uiso 0.50 1 calc PR A 1
C11 C 0.35323(16) 0.78418(11) 0.95009(13) 0.178(3) Uani 0.50 1 d PD A 1
H11A H 0.3804 0.7769 0.9554 0.267 Uiso 0.50 1 calc PR A 1
H11B H 0.3433 0.7973 0.9565 0.267 Uiso 0.50 1 calc PR A 1
H11C H 0.3625 0.7890 0.9392 0.267 Uiso 0.50 1 calc PR A 1
C12 C 0.3286(3) 0.74690(12) 0.93940(9) 0.178(3) Uani 0.50 1 d PD A 1
H12A H 0.3560 0.7402 0.9449 0.267 Uiso 0.50 1 calc PR A 1
H12B H 0.3377 0.7514 0.9284 0.267 Uiso 0.50 1 calc PR A 1
H12C H 0.3027 0.7359 0.9388 0.267 Uiso 0.50 1 calc PR A 1
C10' C 0.3488(2) 0.75999(16) 0.93638(7) 0.178(3) Uani 0.50 1 d PD A 2
H10D H 0.3759 0.7531 0.9420 0.267 Uiso 0.50 1 calc PR A 2
H10E H 0.3598 0.7730 0.9302 0.267 Uiso 0.50 1 calc PR A 2
H10F H 0.3344 0.7491 0.9290 0.267 Uiso 0.50 1 calc PR A 2
C11' C 0.2957(2) 0.74698(12) 0.95869(11) 0.178(3) Uani 0.50 1 d PD A 2
H11D H 0.3233 0.7401 0.9640 0.267 Uiso 0.50 1 calc PR A 2
H11E H 0.2807 0.7361 0.9514 0.267 Uiso 0.50 1 calc PR A 2
H11F H 0.2727 0.7516 0.9670 0.267 Uiso 0.50 1 calc PR A 2
C12' C 0.3354(3) 0.78422(11) 0.96059(11) 0.178(3) Uani 0.50 1 d PD A 2
H12D H 0.3628 0.7771 0.9658 0.267 Uiso 0.50 1 calc PR A 2
H12E H 0.3123 0.7888 0.9689 0.267 Uiso 0.50 1 calc PR A 2
H12F H 0.3461 0.7974 0.9545 0.267 Uiso 0.50 1 calc PR A 2
C13 C 0.0949(2) 0.72695(10) 0.90611(7) 0.0994(17) Uani 1 1 d . . .
C14 C 0.06867(12) 0.71614(5) 0.91993(4) 0.1112(6) Uani 1 1 d G . .
C15 C 0.08338(11) 0.69553(5) 0.92602(4) 0.1112(6) Uani 1 1 d G . .
H15A H 0.1085 0.6876 0.9209 0.133 Uiso 1 1 calc R . .
C16 C 0.06134(12) 0.68655(4) 0.93967(4) 0.1112(6) Uani 1 1 d GD B .
C17 C 0.02460(12) 0.69817(5) 0.94723(4) 0.1112(6) Uani 1 1 d GU . .
H17A H 0.0095 0.6920 0.9566 0.133 Uiso 1 1 calc R . .
C18 C 0.00989(11) 0.71878(5) 0.94114(4) 0.1112(6) Uani 1 1 d GU . .
C19 C 0.03193(12) 0.72776(4) 0.92749(4) 0.1112(6) Uani 1 1 d G . .
H19A H 0.0219 0.7418 0.9233 0.133 Uiso 1 1 calc R . .
C20 C 0.07561(12) 0.66320(4) 0.94579(5) 0.197(3) Uani 1 1 d DU . .
C21 C 0.12995(13) 0.66111(10) 0.94658(12) 0.197(3) Uani 0.60 1 d PDU B 1
H21A H 0.1385 0.6462 0.9505 0.295 Uiso 0.60 1 calc PR B 1
H21B H 0.1427 0.6725 0.9540 0.295 Uiso 0.60 1 calc PR B 1
H21C H 0.1434 0.6634 0.9357 0.295 Uiso 0.60 1 calc PR B 1
C22 C 0.0553(3) 0.65911(10) 0.96283(7) 0.197(3) Uani 0.60 1 d PDU B 1
H22A H 0.0643 0.6441 0.9665 0.295 Uiso 0.60 1 calc PR B 1
H22B H 0.0205 0.6603 0.9625 0.295 Uiso 0.60 1 calc PR B 1
H22C H 0.0681 0.6703 0.9704 0.295 Uiso 0.60 1 calc PR B 1
C23 C 0.0563(3) 0.64507(5) 0.93434(9) 0.197(3) Uani 0.60 1 d PDU B 1
H23A H 0.0652 0.6302 0.9385 0.295 Uiso 0.60 1 calc PR B 1
H23B H 0.0699 0.6472 0.9235 0.295 Uiso 0.60 1 calc PR B 1
H23C H 0.0216 0.6462 0.9337 0.295 Uiso 0.60 1 calc PR B 1
C21' C 0.0344(2) 0.64664(8) 0.94348(17) 0.197(3) Uani 0.40 1 d PDU B 2
H21D H 0.0439 0.6318 0.9475 0.295 Uiso 0.40 1 calc PR B 2
H21E H 0.0266 0.6456 0.9319 0.295 Uiso 0.40 1 calc PR B 2
H21F H 0.0065 0.6519 0.9495 0.295 Uiso 0.40 1 calc PR B 2
C22' C 0.1190(3) 0.65456(12) 0.93637(13) 0.197(3) Uani 0.40 1 d PDU B 2
H22D H 0.1275 0.6396 0.9403 0.295 Uiso 0.40 1 calc PR B 2
H22E H 0.1459 0.6648 0.9380 0.295 Uiso 0.40 1 calc PR B 2
H22F H 0.1113 0.6538 0.9248 0.295 Uiso 0.40 1 calc PR B 2
C23' C 0.0883(5) 0.66414(11) 0.96390(6) 0.197(3) Uani 0.40 1 d PDU B 2
H23D H 0.0968 0.6491 0.9677 0.295 Uiso 0.40 1 calc PR B 2
H23E H 0.0609 0.6697 0.9701 0.295 Uiso 0.40 1 calc PR B 2
H23F H 0.1154 0.6743 0.9655 0.295 Uiso 0.40 1 calc PR B 2
C24 C -0.0298(2) 0.73155(10) 0.94923(8) 0.1112(6) Uani 1 1 d . . .
C25 C -0.0315(2) 0.77494(10) 0.97701(8) 0.1080(8) Uani 1 1 d . . .
C26 C 0.00709(13) 0.78966(7) 0.98620(6) 0.112(2) Uani 1 1 d G . .
C27 C 0.01695(16) 0.78576(7) 1.00251(6) 0.152(3) Uani 1 1 d G . .
H27A H -0.0011 0.7750 1.0084 0.183 Uiso 1 1 calc R . .
C28 C 0.05322(18) 0.79756(9) 1.01019(3) 0.156(3) Uani 1 1 d GD C .
C29 C 0.07963(13) 0.81327(8) 1.00156(6) 0.131(2) Uani 1 1 d G . .
H29A H 0.1044 0.8213 1.0068 0.158 Uiso 1 1 calc R . .
C30 C 0.06977(15) 0.81717(6) 0.98525(6) 0.110(2) Uani 1 1 d G . .
C31 C 0.03350(17) 0.80537(8) 0.97757(3) 0.1000(18) Uani 1 1 d G . .
H31A H 0.0268 0.8080 0.9664 0.120 Uiso 1 1 calc R . .
C32 C 0.1014(3) 0.83325(9) 0.97547(8) 0.1023(19) Uani 1 1 d . . .
C33 C 0.06145(14) 0.79378(7) 1.02842(3) 0.218(3) Uani 1 1 d D . .
C34 C 0.1075(2) 0.80531(15) 1.03389(7) 0.218(3) Uani 0.60 1 d PD C 1
H34A H 0.1127 0.8024 1.0455 0.326 Uiso 0.60 1 calc PR C 1
H34B H 0.1049 0.8215 1.0320 0.326 Uiso 0.60 1 calc PR C 1
H34C H 0.1344 0.7994 1.0276 0.326 Uiso 0.60 1 calc PR C 1
C35 C 0.0198(2) 0.80340(16) 1.03826(5) 0.218(3) Uani 0.60 1 d PD C 1
H35A H 0.0251 0.8005 1.0498 0.326 Uiso 0.60 1 calc PR C 1
H35B H -0.0099 0.7962 1.0348 0.326 Uiso 0.60 1 calc PR C 1
H35C H 0.0177 0.8196 1.0364 0.326 Uiso 0.60 1 calc PR C 1
C36 C 0.0654(3) 0.76864(8) 1.03207(7) 0.218(3) Uani 0.60 1 d PD C 1
H36A H 0.0706 0.7664 1.0437 0.326 Uiso 0.60 1 calc PR C 1
H36B H 0.0923 0.7623 1.0260 0.326 Uiso 0.60 1 calc PR C 1
H36C H 0.0360 0.7611 1.0288 0.326 Uiso 0.60 1 calc PR C 1
C34' C 0.11485(16) 0.7917(2) 1.03198(7) 0.218(3) Uani 0.40 1 d PD C 2
H34D H 0.1196 0.7888 1.0436 0.326 Uiso 0.40 1 calc PR C 2
H34E H 0.1309 0.8057 1.0290 0.326 Uiso 0.40 1 calc PR C 2
H34F H 0.1282 0.7792 1.0257 0.326 Uiso 0.40 1 calc PR C 2
C35' C 0.0415(5) 0.81351(14) 1.03822(5) 0.218(3) Uani 0.40 1 d PD C 2
H35D H 0.0466 0.8108 1.0498 0.326 Uiso 0.40 1 calc PR C 2
H35E H 0.0073 0.8150 1.0361 0.326 Uiso 0.40 1 calc PR C 2
H35F H 0.0578 0.8273 1.0350 0.326 Uiso 0.40 1 calc PR C 2
C36' C 0.0366(4) 0.77224(15) 1.03400(8) 0.218(3) Uani 0.40 1 d PD C 2
H36D H 0.0425 0.7699 1.0456 0.326 Uiso 0.40 1 calc PR C 2
H36E H 0.0492 0.7595 1.0279 0.326 Uiso 0.40 1 calc PR C 2
H36F H 0.0023 0.7735 1.0321 0.326 Uiso 0.40 1 calc PR C 2
C37 C 0.1957(2) 0.89115(9) 0.94599(7) 0.0870(16) Uani 1 1 d . . .
C38 C 0.22282(12) 0.90945(5) 0.93784(4) 0.0931(16) Uani 1 1 d D . .
C39 C 0.26795(12) 0.91619(6) 0.94280(4) 0.111(2) Uani 1 1 d D . .
H39A H 0.2845 0.9079 0.9509 0.133 Uiso 1 1 calc R . .
C40 C 0.28886(9) 0.93506(6) 0.93592(4) 0.138(2) Uani 1 1 d D . .
H40A H 0.3197 0.9397 0.9393 0.166 Uiso 1 1 calc R . .
C41 C 0.26468(8) 0.94721(5) 0.92409(3) 0.119(2) Uani 1 1 d D . .
C42 C 0.21956(8) 0.94047(4) 0.91914(3) 0.1035(18) Uani 1 1 d D . .
C43 C 0.19864(10) 0.92160(5) 0.92602(4) 0.0967(17) Uani 1 1 d D . .
H43A H 0.1678 0.9170 0.9226 0.116 Uiso 1 1 calc R . .
C44 C 0.28558(10) 0.96608(6) 0.91722(4) 0.1331(12) Uani 1 1 d D . .
H44A H 0.3164 0.9707 0.9206 0.160 Uiso 1 1 calc R . .
C45 C 0.26140(12) 0.97823(5) 0.90540(4) 0.1331(12) Uani 1 1 d D . .
H45A H 0.2757 0.9911 0.9007 0.160 Uiso 1 1 calc R . .
C46 C 0.21627(12) 0.97148(6) 0.90044(4) 0.1331(12) Uani 1 1 d D . .
C47 C 0.19537(10) 0.95261(6) 0.90732(4) 0.1331(12) Uani 1 1 d D . .
H47A H 0.1645 0.9480 0.9039 0.160 Uiso 1 1 calc R . .
C48 C 0.1883(2) 0.98525(10) 0.88862(7) 0.1065(19) Uani 1 1 d . . .
C49 C 0.10635(19) 0.89251(9) 0.97395(6) 0.0847(16) Uani 1 1 d . . .
C50 C 0.07837(9) 0.91083(4) 0.98314(4) 0.0891(16) Uani 1 1 d D . .
C51 C 0.09841(8) 0.91975(5) 0.99718(4) 0.122(2) Uani 1 1 d D . .
H51A H 0.1268 0.9135 1.0015 0.147 Uiso 1 1 calc R . .
C52 C 0.07691(9) 0.93788(5) 1.00486(3) 0.1078(6) Uani 1 1 d D . .
H52A H 0.0906 0.9440 1.0144 0.129 Uiso 1 1 calc R . .
C53 C 0.03539(7) 0.94708(4) 0.99852(3) 0.1078(6) Uani 1 1 d DU . .
C54 C 0.01534(7) 0.93815(4) 0.98449(2) 0.1078(6) Uani 1 1 d D . .
C55 C 0.03687(9) 0.92003(4) 0.97681(3) 0.0982(17) Uani 1 1 d D . .
H55A H 0.0232 0.9139 0.9672 0.118 Uiso 1 1 calc R . .
C56 C 0.01389(10) 0.96521(5) 1.00620(3) 0.1078(6) Uani 1 1 d D . .
H56A H 0.0276 0.9713 1.0158 0.129 Uiso 1 1 calc R . .
C57 C -0.02760(10) 0.97442(4) 0.99987(4) 0.1078(6) Uani 1 1 d D . .
H57A H -0.0423 0.9868 1.0051 0.129 Uiso 1 1 calc R . .
C58 C -0.04766(9) 0.96549(5) 0.98584(4) 0.1078(6) Uani 1 1 d D . .
C59 C -0.02619(9) 0.94737(5) 0.97815(3) 0.1078(6) Uani 1 1 d D . .
H59A H -0.0399 0.9413 0.9686 0.129 Uiso 1 1 calc R . .
C60 C -0.09004(19) 0.97768(10) 0.97767(7) 0.1078(6) Uani 1 1 d . . .
C61 C 0.0986(2) 0.72485(11) 0.86209(8) 0.109(2) Uani 1 1 d . . .
C62 C 0.07106(11) 0.71286(7) 0.84791(4) 0.116(2) Uani 1 1 d D . .
C63 C 0.08657(11) 0.69245(7) 0.84171(5) 0.142(3) Uani 1 1 d D . .
H63A H 0.1130 0.6850 0.8465 0.170 Uiso 1 1 calc R . .
C64 C 0.06343(13) 0.68289(5) 0.82848(5) 0.157(3) Uani 1 1 d D . .
H64A H 0.0740 0.6689 0.8242 0.188 Uiso 1 1 calc R . .
C65 C 0.02478(11) 0.69375(4) 0.82144(4) 0.130(2) Uani 1 1 d D . .
C66 C 0.00928(9) 0.71417(4) 0.82764(3) 0.1043(19) Uani 1 1 d D . .
C67 C 0.03242(11) 0.72372(5) 0.84087(4) 0.108(2) Uani 1 1 d D . .
H67A H 0.0218 0.7377 0.8451 0.130 Uiso 1 1 calc R . .
C68 C 0.00162(14) 0.68421(5) 0.80820(4) 0.152(3) Uani 1 1 d DU . .
H68A H 0.0122 0.6703 0.8040 0.183 Uiso 1 1 calc R . .
C69 C -0.03700(14) 0.69508(7) 0.80117(4) 0.139(3) Uani 1 1 d DU . .
H69A H -0.0528 0.6886 0.7921 0.166 Uiso 1 1 calc R . .
C70 C -0.05251(11) 0.71550(7) 0.80737(4) 0.1090(8) Uani 1 1 d D . .
C71 C -0.02936(10) 0.72504(5) 0.82060(4) 0.114(2) Uani 1 1 d D . .
H71A H -0.0400 0.7390 0.8248 0.137 Uiso 1 1 calc R . .
C72 C -0.0924(2) 0.72938(10) 0.79936(7) 0.1090(8) Uani 1 1 d U . .
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 O1 89.97(17) . .
O11 Cu1 O13 170.11(16) . .
O1 Cu1 O13 90.54(16) . .
O11 Cu1 O17 87.27(16) . .
O1 Cu1 O17 168.41(16) . .
O13 Cu1 O17 90.26(15) . .
O11 Cu1 O25 91.41(17) . .
O1 Cu1 O25 91.70(16) . .
O13 Cu1 O25 98.45(17) . .
O17 Cu1 O25 99.61(15) . .
O11 Cu1 Cu2 84.08(12) . .
O1 Cu1 Cu2 84.36(12) . .
O13 Cu1 Cu2 86.14(11) . .
O17 Cu1 Cu2 84.16(10) . .
O25 Cu1 Cu2 174.00(14) . .
O12 Cu2 O14 167.97(15) . .
O12 Cu2 O2 89.13(14) . .
O14 Cu2 O2 90.44(15) . .
O12 Cu2 O18 88.45(14) . .
O14 Cu2 O18 89.70(14) . .
O2 Cu2 O18 168.99(14) . .
O12 Cu2 O26 96.30(15) . .
O14 Cu2 O26 95.72(16) . .
O2 Cu2 O26 94.75(15) . .
O18 Cu2 O26 96.19(14) . .
O12 Cu2 Cu1 85.44(10) . .
O14 Cu2 Cu1 82.54(11) . .
O2 Cu2 Cu1 85.11(10) . .
O18 Cu2 Cu1 83.99(10) . .
O26 Cu2 Cu1 178.25(13) . .
O3 Cu3 O5 89.61(15) . .
O3 Cu3 O15 89.92(16) . 4_566
O5 Cu3 O15 168.50(15) . 4_566
O3 Cu3 O21 168.96(15) . .
O5 Cu3 O21 88.90(16) . .
O15 Cu3 O21 89.37(17) 4_566 .
O3 Cu3 O27 91.65(16) . .
O5 Cu3 O27 92.97(15) . .
O15 Cu3 O27 98.53(16) 4_566 .
O21 Cu3 O27 99.36(17) . .
O3 Cu3 Cu4 83.52(10) . .
O5 Cu3 Cu4 82.99(9) . .
O15 Cu3 Cu4 85.54(11) 4_566 .
O21 Cu3 Cu4 85.43(12) . .
O27 Cu3 Cu4 173.70(14) . .
O6 Cu4 O4 88.48(17) . .
O6 Cu4 O22 89.81(17) . .
O4 Cu4 O22 167.86(15) . .
O6 Cu4 O16 169.39(15) . 4_566
O4 Cu4 O16 89.68(16) . 4_566
O22 Cu4 O16 89.80(16) . 4_566
O6 Cu4 O28 95.57(15) . .
O4 Cu4 O28 97.24(15) . .
O22 Cu4 O28 94.89(16) . .
O16 Cu4 O28 95.03(16) 4_566 .
O6 Cu4 Cu3 85.87(10) . .
O4 Cu4 Cu3 85.70(10) . .
O22 Cu4 Cu3 82.19(11) . .
O16 Cu4 Cu3 83.57(11) 4_566 .
O28 Cu4 Cu3 176.75(12) . .
O9 Cu5 O23 169.49(14) . 3_456
O9 Cu5 O7 91.88(16) . .
O23 Cu5 O7 88.33(15) 3_456 .
O9 Cu5 O19 89.10(15) . 2_465
O23 Cu5 O19 88.61(15) 3_456 2_465
O7 Cu5 O19 168.36(14) . 2_465
O9 Cu5 O29 88.26(16) . .
O23 Cu5 O29 102.24(16) 3_456 .
O7 Cu5 O29 90.19(15) . .
O19 Cu5 O29 101.44(15) 2_465 .
O9 Cu5 Cu6 83.08(10) . .
O23 Cu5 Cu6 86.51(10) 3_456 .
O7 Cu5 Cu6 83.27(10) . .
O19 Cu5 Cu6 85.33(9) 2_465 .
O29 Cu5 Cu6 168.95(11) . .
O24 Cu6 O8 89.54(15) 3_456 .
O24 Cu6 O10 168.50(14) 3_456 .
O8 Cu6 O10 89.16(15) . .
O24 Cu6 O20 88.82(15) 3_456 2_465
O8 Cu6 O20 168.94(13) . 2_465
O10 Cu6 O20 90.27(15) . 2_465
O24 Cu6 O30 93.99(16) 3_456 .
O8 Cu6 O30 96.11(15) . .
O10 Cu6 O30 97.51(16) . .
O20 Cu6 O30 94.92(14) 2_465 .
O24 Cu6 Cu5 82.29(10) 3_456 .
O8 Cu6 Cu5 85.56(10) . .
O10 Cu6 Cu5 86.22(10) . .
O20 Cu6 Cu5 83.38(9) 2_465 .
O30 Cu6 Cu5 175.92(13) . .
C1 O1 Cu1 120.8(3) . .
C1 O2 Cu2 119.6(3) . .
C8 O3 Cu3 123.4(4) . .
C8 O4 Cu4 120.5(3) . .
C13 O5 Cu3 123.2(3) . .
C13 O6 Cu4 121.2(3) . .
C24 O7 Cu5 123.4(3) . .
C24 O8 Cu6 120.4(3) . .
C25 O9 Cu5 122.0(4) . .
C25 O10 Cu6 116.9(4) . .
C32 O11 Cu1 122.4(4) . .
C32 O12 Cu2 118.9(4) . .
C37 O13 Cu1 120.2(4) . .
C37 O14 Cu2 125.7(4) . .
C48 O15 Cu3 121.8(4) . 4_566
C48 O16 Cu4 124.3(4) . 4_566
C49 O17 Cu1 121.5(3) . .
C49 O18 Cu2 121.1(3) . .
C60 O19 Cu5 119.8(3) . 2_465
C60 O20 Cu6 120.4(3) . 2_465
C61 O21 Cu3 118.9(4) . .
C61 O22 Cu4 123.9(4) . .
C72 O23 Cu5 118.8(4) . 3_456
C72 O24 Cu6 125.6(4) . 3_456
O2 C1 O1 129.0(5) . .
O2 C1 C2 117.0(5) . .
O1 C1 C2 113.9(5) . .
C3 C2 C7 120.0 . .
C3 C2 C1 121.2(4) . .
C7 C2 C1 118.6(4) . .
C2 C3 C4 120.0 . .
C2 C3 H3A 120.0 . .
C4 C3 H3A 120.0 . .
C5 C4 C3 120.0 . .
C5 C4 C9 120.8(3) . .
C3 C4 C9 119.2(3) . .
C4 C5 C6 120.0 . .
C4 C5 H5A 120.0 . .
C6 C5 H5A 120.0 . .
C7 C6 C5 120.0 . .
C7 C6 C8 119.6(4) . .
C5 C6 C8 120.3(4) . .
C6 C7 C2 120.0 . .
C6 C7 H7A 120.0 . .
C2 C7 H7A 120.0 . .
O4 C8 O3 126.0(5) . .
O4 C8 C6 117.2(4) . .
O3 C8 C6 116.8(5) . .
C10' C9 C11 73.6(4) . .
C12 C9 C11 108.61(8) . .
C10' C9 C12' 108.62(8) . .
C12 C9 C12' 135.2(2) . .
C10' C9 C10 135.2(2) . .
C12 C9 C10 108.64(8) . .
C11 C9 C10 108.64(8) . .
C12' C9 C10 73.6(4) . .
C10' C9 C11' 108.63(8) . .
C12 C9 C11' 73.6(4) . .
C11 C9 C11' 135.2(2) . .
C12' C9 C11' 108.61(8) . .
C10' C9 C4 110.30(8) . .
C12 C9 C4 110.29(8) . .
C11 C9 C4 110.31(8) . .
C12' C9 C4 110.34(8) . .
C10 C9 C4 110.30(8) . .
C11' C9 C4 110.29(8) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C9 C10' H10D 109.5 . .
C9 C10' H10E 109.5 . .
H10D C10' H10E 109.5 . .
C9 C10' H10F 109.5 . .
H10D C10' H10F 109.5 . .
H10E C10' H10F 109.5 . .
C9 C11' H11D 109.5 . .
C9 C11' H11E 109.5 . .
H11D C11' H11E 109.5 . .
C9 C11' H11F 109.5 . .
H11D C11' H11F 109.5 . .
H11E C11' H11F 109.5 . .
C9 C12' H12D 109.5 . .
C9 C12' H12E 109.5 . .
H12D C12' H12E 109.5 . .
C9 C12' H12F 109.5 . .
H12D C12' H12F 109.5 . .
H12E C12' H12F 109.5 . .
O5 C13 O6 125.6(5) . .
O5 C13 C14 117.8(5) . .
O6 C13 C14 116.5(4) . .
C19 C14 C15 120.0 . .
C19 C14 C13 119.3(3) . .
C15 C14 C13 120.5(3) . .
C16 C15 C14 120.0 . .
C16 C15 H15A 120.0 . .
C14 C15 H15A 120.0 . .
C17 C16 C15 120.0 . .
C17 C16 C20 119.98(19) . .
C15 C16 C20 119.9(2) . .
C16 C17 C18 120.0 . .
C16 C17 H17A 120.0 . .
C18 C17 H17A 120.0 . .
C17 C18 C19 120.0 . .
C17 C18 C24 120.5(3) . .
C19 C18 C24 119.5(3) . .
C18 C19 C14 120.0 . .
C18 C19 H19A 120.0 . .
C14 C19 H19A 120.0 . .
C21' C20 C21 134.7(2) . .
C21' C20 C22' 108.63(8) . .
C21 C20 C23 108.65(8) . .
C22' C20 C23 74.4(5) . .
C21' C20 C23' 108.65(8) . .
C21 C20 C23' 74.3(5) . .
C22' C20 C23' 108.59(8) . .
C23 C20 C23' 134.8(3) . .
C21' C20 C22 74.3(5) . .
C21 C20 C22 108.62(8) . .
C22' C20 C22 134.8(2) . .
C23 C20 C22 108.55(8) . .
C21' C20 C16 110.34(8) . .
C21 C20 C16 110.36(8) . .
C22' C20 C16 110.29(8) . .
C23 C20 C16 110.27(8) . .
C23' C20 C16 110.30(8) . .
C22 C20 C16 110.33(8) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C20 C21' H21D 109.5 . .
C20 C21' H21E 109.5 . .
H21D C21' H21E 109.5 . .
C20 C21' H21F 109.5 . .
H21D C21' H21F 109.5 . .
H21E C21' H21F 109.5 . .
C20 C22' H22D 109.5 . .
C20 C22' H22E 109.5 . .
H22D C22' H22E 109.5 . .
C20 C22' H22F 109.5 . .
H22D C22' H22F 109.5 . .
H22E C22' H22F 109.5 . .
C20 C23' H23D 109.5 . .
C20 C23' H23E 109.5 . .
H23D C23' H23E 109.5 . .
C20 C23' H23F 109.5 . .
H23D C23' H23F 109.5 . .
H23E C23' H23F 109.5 . .
O8 C24 O7 127.1(5) . .
O8 C24 C18 117.2(5) . .
O7 C24 C18 115.7(4) . .
O9 C25 O10 129.9(6) . .
O9 C25 C26 115.1(5) . .
O10 C25 C26 114.1(5) . .
C27 C26 C31 120.0 . .
C27 C26 C25 120.2(4) . .
C31 C26 C25 119.6(4) . .
C28 C27 C26 120.0 . .
C28 C27 H27A 120.0 . .
C26 C27 H27A 120.0 . .
C29 C28 C27 120.0 . .
C29 C28 C33 121.2(3) . .
C27 C28 C33 118.7(3) . .
C28 C29 C30 120.0 . .
C28 C29 H29A 120.0 . .
C30 C29 H29A 120.0 . .
C29 C30 C31 120.0 . .
C29 C30 C32 119.7(5) . .
C31 C30 C32 120.1(5) . .
C30 C31 C26 120.0 . .
C30 C31 H31A 120.0 . .
C26 C31 H31A 120.0 . .
O11 C32 O12 128.1(6) . .
O11 C32 C30 117.3(6) . .
O12 C32 C30 113.9(6) . .
C34 C33 C36' 132.2(3) . .
C34 C33 C35' 79.0(5) . .
C36' C33 C35' 108.65(8) . .
C36' C33 C34' 108.63(8) . .
C35' C33 C34' 108.58(8) . .
C34 C33 C35 108.66(8) . .
C36' C33 C35 79.0(5) . .
C34' C33 C35 132.4(3) . .
C34 C33 C36 108.64(8) . .
C35' C33 C36 132.4(3) . .
C34' C33 C36 79.1(5) . .
C35 C33 C36 108.57(8) . .
C34 C33 C28 110.38(8) . .
C36' C33 C28 110.37(8) . .
C35' C33 C28 110.29(8) . .
C34' C33 C28 110.27(8) . .
C35 C33 C28 110.28(8) . .
C36 C33 C28 110.26(8) . .
C33 C34 H34A 109.5 . .
C33 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C33 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C33 C35 H35A 109.5 . .
C33 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C33 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C33 C36 H36A 109.5 . .
C33 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C33 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C33 C34' H34D 109.5 . .
C33 C34' H34E 109.5 . .
H34D C34' H34E 109.5 . .
C33 C34' H34F 109.5 . .
H34D C34' H34F 109.5 . .
H34E C34' H34F 109.5 . .
C33 C35' H35D 109.5 . .
C33 C35' H35E 109.5 . .
H35D C35' H35E 109.5 . .
C33 C35' H35F 109.5 . .
H35D C35' H35F 109.5 . .
H35E C35' H35F 109.5 . .
C33 C36' H36D 109.5 . .
C33 C36' H36E 109.5 . .
H36D C36' H36E 109.5 . .
C33 C36' H36F 109.5 . .
H36D C36' H36F 109.5 . .
H36E C36' H36F 109.5 . .
O14 C37 O13 123.4(6) . .
O14 C37 C38 119.4(5) . .
O13 C37 C38 116.7(5) . .
C43 C38 C39 120.0(3) . .
C43 C38 C37 116.5(3) . .
C39 C38 C37 123.1(3) . .
C40 C39 C38 120.0(3) . .
C40 C39 H39A 120.0 . .
C38 C39 H39A 120.0 . .
C41 C40 C39 120.0(3) . .
C41 C40 H40A 120.0 . .
C39 C40 H40A 120.0 . .
C44 C41 C40 120.0(3) . .
C44 C41 C42 120.0(3) . .
C40 C41 C42 120.0(3) . .
C47 C42 C43 120.0(3) . .
C47 C42 C41 120.0(3) . .
C43 C42 C41 120.0(3) . .
C38 C43 C42 120.0(3) . .
C38 C43 H43A 120.0 . .
C42 C43 H43A 120.0 . .
C41 C44 C45 120.0(3) . .
C41 C44 H44A 120.0 . .
C45 C44 H44A 120.0 . .
C44 C45 C46 120.0(3) . .
C44 C45 H45A 120.0 . .
C46 C45 H45A 120.0 . .
C47 C46 C45 120.0(3) . .
C47 C46 C48 119.2(3) . .
C45 C46 C48 120.7(3) . .
C46 C47 C42 120.0(3) . .
C46 C47 H47A 120.0 . .
C42 C47 H47A 120.0 . .
O15 C48 O16 124.3(6) . .
O15 C48 C46 119.9(5) . .
O16 C48 C46 115.0(5) . .
O17 C49 O18 128.1(5) . .
O17 C49 C50 115.7(4) . .
O18 C49 C50 115.2(4) . .
C55 C50 C51 120.0(2) . .
C55 C50 C49 121.5(3) . .
C51 C50 C49 118.2(3) . .
C52 C51 C50 120.0(2) . .
C52 C51 H51A 120.0 . .
C50 C51 H51A 120.0 . .
C53 C52 C51 120.0(2) . .
C53 C52 H52A 120.0 . .
C51 C52 H52A 120.0 . .
C52 C53 C56 120.0(2) . .
C52 C53 C54 120.0(2) . .
C56 C53 C54 120.0(2) . .
C53 C54 C55 120.0(2) . .
C53 C54 C59 120.0(2) . .
C55 C54 C59 120.0(2) . .
C50 C55 C54 120.0(2) . .
C50 C55 H55A 120.0 . .
C54 C55 H55A 120.0 . .
C57 C56 C53 120.0(2) . .
C57 C56 H56A 120.0 . .
C53 C56 H56A 120.0 . .
C56 C57 C58 120.0(2) . .
C56 C57 H57A 120.0 . .
C58 C57 H57A 120.0 . .
C59 C58 C57 120.0(2) . .
C59 C58 C60 120.1(3) . .
C57 C58 C60 119.5(3) . .
C58 C59 C54 120.0(2) . .
C58 C59 H59A 120.0 . .
C54 C59 H59A 120.0 . .
O20 C60 O19 129.9(5) . .
O20 C60 C58 114.9(4) . .
O19 C60 C58 115.1(4) . .
O21 C61 O22 128.5(7) . .
O21 C61 C62 115.7(5) . .
O22 C61 C62 115.6(5) . .
C67 C62 C63 120.0(3) . .
C67 C62 C61 118.8(3) . .
C63 C62 C61 121.1(3) . .
C64 C63 C62 120.0(3) . .
C64 C63 H63A 120.0 . .
C62 C63 H63A 120.0 . .
C63 C64 C65 120.0(3) . .
C63 C64 H64A 120.0 . .
C65 C64 H64A 120.0 . .
C64 C65 C68 120.0(3) . .
C64 C65 C66 120.0(3) . .
C68 C65 C66 120.0(3) . .
C67 C66 C71 120.0(3) . .
C67 C66 C65 120.0(3) . .
C71 C66 C65 120.0(3) . .
C66 C67 C62 120.0(3) . .
C66 C67 H67A 120.0 . .
C62 C67 H67A 120.0 . .
C69 C68 C65 120.0(3) . .
C69 C68 H68A 120.0 . .
C65 C68 H68A 120.0 . .
C68 C69 C70 120.0(3) . .
C68 C69 H69A 120.0 . .
C70 C69 H69A 120.0 . .
C71 C70 C69 120.0(3) . .
C71 C70 C72 117.1(3) . .
C69 C70 C72 122.8(3) . .
C70 C71 C66 120.0(3) . .
C70 C71 H71A 120.0 . .
C66 C71 H71A 120.0 . .
O24 C72 O23 125.9(6) . .
O24 C72 C70 118.5(5) . .
O23 C72 C70 115.4(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O11 1.906(5) .
Cu1 O1 1.938(4) .
Cu1 O13 1.947(4) .
Cu1 O17 1.956(3) .
Cu1 O25 2.187(3) .
Cu1 Cu2 2.6296(8) .
Cu2 O12 1.921(4) .
Cu2 O14 1.941(4) .
Cu2 O2 1.951(3) .
Cu2 O18 1.954(3) .
Cu2 O26 2.152(3) .
Cu3 O3 1.929(4) .
Cu3 O5 1.949(4) .
Cu3 O15 1.967(4) 4_566
Cu3 O21 1.971(4) .
Cu3 O27 2.199(4) .
Cu3 Cu4 2.6353(8) .
Cu4 O6 1.930(3) .
Cu4 O4 1.934(4) .
Cu4 O22 1.935(4) .
Cu4 O16 1.948(4) 4_566
Cu4 O28 2.156(3) .
Cu5 O9 1.923(4) .
Cu5 O23 1.940(4) 3_456
Cu5 O7 1.941(3) .
Cu5 O19 1.944(3) 2_465
Cu5 O29 2.223(4) .
Cu5 Cu6 2.6382(8) .
Cu6 O24 1.948(4) 3_456
Cu6 O8 1.962(3) .
Cu6 O10 1.964(4) .
Cu6 O20 1.974(3) 2_465
Cu6 O30 2.156(3) .
O1 C1 1.279(5) .
O2 C1 1.245(5) .
O3 C8 1.283(5) .
O4 C8 1.272(6) .
O5 C13 1.273(5) .
O6 C13 1.274(6) .
O7 C24 1.283(6) .
O8 C24 1.243(5) .
O9 C25 1.258(6) .
O10 C25 1.268(6) .
O11 C32 1.237(7) .
O12 C32 1.308(6) .
O13 C37 1.286(5) .
O14 C37 1.272(6) .
O15 C48 1.264(6) .
O15 Cu3 1.966(4) 4_566
O16 C48 1.301(6) .
O16 Cu4 1.948(3) 4_566
O17 C49 1.236(5) .
O18 C49 1.246(5) .
O19 C60 1.254(5) .
O19 Cu5 1.944(3) 2_465
O20 C60 1.241(5) .
O20 Cu6 1.974(3) 2_465
O21 C61 1.227(6) .
O22 C61 1.240(6) .
O23 C72 1.314(6) .
O23 Cu5 1.940(4) 3_456
O24 C72 1.227(6) .
O24 Cu6 1.948(4) 3_456
C1 C2 1.540(5) .
C2 C3 1.3900 .
C2 C7 1.3900 .
C3 C4 1.3900 .
C3 H3A 0.9500 .
C4 C5 1.3900 .
C4 C9 1.534(5) .
C5 C6 1.3900 .
C5 H5A 0.9500 .
C6 C7 1.3900 .
C6 C8 1.521(6) .
C7 H7A 0.9500 .
C9 C10' 1.5327(9) .
C9 C12 1.5330(9) .
C9 C11 1.5328(9) .
C9 C12' 1.5328(9) .
C9 C10 1.5329(9) .
C9 C11' 1.5331(9) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C10' H10D 0.9800 .
C10' H10E 0.9800 .
C10' H10F 0.9800 .
C11' H11D 0.9800 .
C11' H11E 0.9800 .
C11' H11F 0.9800 .
C12' H12D 0.9800 .
C12' H12E 0.9800 .
C12' H12F 0.9800 .
C13 C14 1.500(6) .
C14 C19 1.3900 .
C14 C15 1.3900 .
C15 C16 1.3900 .
C15 H15A 0.9500 .
C16 C17 1.3900 .
C16 C20 1.534(4) .
C17 C18 1.3900 .
C17 H17A 0.9500 .
C18 C19 1.3900 .
C18 C24 1.506(5) .
C19 H19A 0.9500 .
C20 C21' 1.5326(9) .
C20 C21 1.5323(9) .
C20 C22' 1.5331(9) .
C20 C23 1.5333(9) .
C20 C23' 1.5330(9) .
C20 C22 1.5332(9) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C21' H21D 0.9800 .
C21' H21E 0.9800 .
C21' H21F 0.9800 .
C22' H22D 0.9800 .
C22' H22E 0.9800 .
C22' H22F 0.9800 .
C23' H23D 0.9800 .
C23' H23E 0.9800 .
C23' H23F 0.9800 .
C25 C26 1.587(7) .
C26 C27 1.3900 .
C26 C31 1.3900 .
C27 C28 1.3900 .
C27 H27A 0.9500 .
C28 C29 1.3900 .
C28 C33 1.534(4) .
C29 C30 1.3900 .
C29 H29A 0.9500 .
C30 C31 1.3900 .
C30 C32 1.535(7) .
C31 H31A 0.9500 .
C33 C34 1.5321(9) .
C33 C36' 1.5324(9) .
C33 C35' 1.5332(9) .
C33 C34' 1.5332(9) .
C33 C35 1.5333(9) .
C33 C36 1.5333(9) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C34' H34D 0.9800 .
C34' H34E 0.9800 .
C34' H34F 0.9800 .
C35' H35D 0.9800 .
C35' H35E 0.9800 .
C35' H35F 0.9800 .
C36' H36D 0.9800 .
C36' H36E 0.9800 .
C36' H36F 0.9800 .
C37 C38 1.491(6) .
C38 C43 1.390(4) .
C38 C39 1.391(5) .
C39 C40 1.390(5) .
C39 H39A 0.9500 .
C40 C41 1.391(4) .
C40 H40A 0.9500 .
C41 C44 1.390(4) .
C41 C42 1.391(4) .
C42 C47 1.390(4) .
C42 C43 1.390(4) .
C43 H43A 0.9500 .
C44 C45 1.390(5) .
C44 H44A 0.9500 .
C45 C46 1.391(5) .
C45 H45A 0.9500 .
C46 C47 1.390(5) .
C46 C48 1.495(6) .
C47 H47A 0.9500 .
C49 C50 1.544(5) .
C50 C55 1.390(4) .
C50 C51 1.391(4) .
C51 C52 1.390(4) .
C51 H51A 0.9500 .
C52 C53 1.390(3) .
C52 H52A 0.9500 .
C53 C56 1.390(4) .
C53 C54 1.390(4) .
C54 C55 1.390(4) .
C54 C59 1.390(4) .
C55 H55A 0.9500 .
C56 C57 1.390(4) .
C56 H56A 0.9500 .
C57 C58 1.391(5) .
C57 H57A 0.9500 .
C58 C59 1.390(4) .
C58 C60 1.548(5) .
C59 H59A 0.9500 .
C61 C62 1.572(7) .
C62 C67 1.390(5) .
C62 C63 1.390(5) .
C63 C64 1.390(5) .
C63 H63A 0.9500 .
C64 C65 1.391(4) .
C64 H64A 0.9500 .
C65 C68 1.390(4) .
C65 C66 1.390(4) .
C66 C67 1.390(4) .
C66 C71 1.390(4) .
C67 H67A 0.9500 .
C68 C69 1.390(4) .
C68 H68A 0.9500 .
C69 C70 1.391(5) .
C69 H69A 0.9500 .
C70 C71 1.390(5) .
C70 C72 1.540(7) .
C71 H71A 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 0.382 -0.010 0.009 92254 23384 ' '
