#------------------------------------------------------------------------------
#$Date: 2016-03-26 18:20:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180422 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/91/7209192.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_7209192
loop_
_publ_author_name
'He, Yuan-Chun'
'Yang, Jin'
'Kan, Wei-Qiu'
'Ma, Jian-Fang'
_publ_section_title
;
 An ideal metal--organic rhombic dodecahedron for highly efficient
 adsorption of dyes in an aqueous solution
;
_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              848
_journal_paper_doi               10.1039/c2ce26836a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C300 H327 Cu12 N9 O96'
_chemical_formula_sum            'C300 H327 Cu12 N9 O96'
_chemical_formula_weight         6357.19
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   41.110(5)
_cell_length_b                   41.110(5)
_cell_length_c                   31.944(8)
_cell_measurement_temperature    293(2)
_cell_volume                     46754(14)
_computing_cell_refinement       'SMART (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1097
_diffrn_reflns_av_sigmaI/netI    0.2517
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            79539
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  0.9126
_exptl_absorpt_correction_T_min  0.9010
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9918
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_platon_squeeze_details
;
;
_refine_diff_density_max         0.320
_refine_diff_density_min         -0.274
_refine_diff_density_rms         0.033
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         18270
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.3052
_refine_ls_R_factor_gt           0.0692
_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)+(0.0001P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                3002
_reflns_number_total             18270
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2ce26836a.txt
_cod_data_source_block           cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        46754(13)
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7209192
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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 0.23513(3) 0.11421(3) 0.81918(4) 0.1666(4) Uani 1 1 d D
Cu2 Cu 0.29495(3) 0.14007(3) 0.77070(4) 0.1660(4) Uani 1 1 d D
C1 C 0.2713(3) 0.1886(3) 0.7948(4) 0.167(6) Uani 1 1 d .
C2 C 0.2730(3) 0.2246(4) 0.7943(3) 0.190(5) Uani 1 1 d U
C3 C 0.3013(4) 0.2523(3) 0.7728(3) 0.246(7) Uani 1 1 d .
H3 H 0.3183 0.2466 0.7604 0.295 Uiso 1 1 calc R
C4 C 0.3080(2) 0.2900(3) 0.7667(3) 0.210(5) Uani 1 1 d .
H4 H 0.3285 0.3076 0.7514 0.252 Uiso 1 1 calc R
C5 C 0.2818(3) 0.2994(2) 0.7853(3) 0.174(3) Uani 1 1 d .
H5 H 0.2846 0.3231 0.7815 0.209 Uiso 1 1 calc R
C6 C 0.2503(3) 0.2707(3) 0.8107(3) 0.142(3) Uani 1 1 d U
C7 C 0.2471(2) 0.2344(2) 0.8130(2) 0.157(3) Uani 1 1 d .
H7 H 0.2268 0.2157 0.8277 0.188 Uiso 1 1 calc R
C8 C 0.1973(2) 0.25124(18) 0.8498(3) 0.161(3) Uani 1 1 d .
H8A H 0.2053 0.2401 0.8712 0.194 Uiso 1 1 calc R
H8B H 0.1808 0.2319 0.8303 0.194 Uiso 1 1 calc R
C9 C 0.17900(17) 0.27085(13) 0.8681(3) 0.126(3) Uani 1 1 d G
C10 C 0.15278(19) 0.27293(12) 0.84246(14) 0.135(4) Uani 1 1 d G
C11 C 0.13181(14) 0.28841(14) 0.8577(2) 0.120(2) Uani 1 1 d G
C12 C 0.13708(16) 0.30181(13) 0.8985(2) 0.177(2) Uani 1 1 d GU
C13 C 0.1633(2) 0.29973(14) 0.92412(13) 0.1895(19) Uani 1 1 d GDU
C14 C 0.18427(14) 0.28425(16) 0.9089(2) 0.184(2) Uani 1 1 d GU
C15 C 0.14560(19) 0.26031(18) 0.7983(2) 0.203(4) Uani 1 1 d .
H15A H 0.1274 0.2658 0.7865 0.305 Uiso 1 1 calc R
H15B H 0.1362 0.2337 0.7971 0.305 Uiso 1 1 calc R
H15C H 0.1686 0.2732 0.7827 0.305 Uiso 1 1 calc R
C16 C 0.11236(18) 0.31707(17) 0.91987(19) 0.218(3) Uani 1 1 d .
H16A H 0.1194 0.3227 0.9487 0.327 Uiso 1 1 calc R
H16B H 0.0863 0.2983 0.9181 0.327 Uiso 1 1 calc R
H16C H 0.1165 0.3394 0.9057 0.327 Uiso 1 1 calc R
C17 C 0.21342(18) 0.28159(17) 0.9348(2) 0.220(3) Uani 1 1 d .
H17A H 0.2244 0.2698 0.9186 0.330 Uiso 1 1 calc R
H17B H 0.2018 0.2669 0.9594 0.330 Uiso 1 1 calc R
H17C H 0.2326 0.3063 0.9428 0.330 Uiso 1 1 calc R
C18 C 0.1059(2) 0.29871(19) 0.8323(2) 0.171(3) Uani 1 1 d .
H18A H 0.1056 0.3201 0.8446 0.205 Uiso 1 1 calc R
H18B H 0.1140 0.3043 0.8034 0.205 Uiso 1 1 calc R
C19 C 0.0380(4) 0.2631(4) 0.8143(3) 0.156(4) Uani 1 1 d .
C20 C 0.0453(3) 0.2941(4) 0.7909(4) 0.224(5) Uani 1 1 d .
H20 H 0.0693 0.3149 0.7891 0.269 Uiso 1 1 calc R
C21 C 0.0154(5) 0.2922(3) 0.7706(3) 0.214(4) Uani 1 1 d .
H21 H 0.0192 0.3127 0.7545 0.257 Uiso 1 1 calc R
C22 C -0.0229(3) 0.2594(4) 0.7727(3) 0.224(4) Uani 1 1 d .
H22 H -0.0436 0.2584 0.7597 0.269 Uiso 1 1 calc R
C23 C -0.0246(4) 0.2312(3) 0.7953(3) 0.159(3) Uani 1 1 d U
C24 C 0.0041(3) 0.2318(3) 0.8163(3) 0.170(4) Uani 1 1 d .
H24 H 0.0005 0.2112 0.8317 0.204 Uiso 1 1 calc R
C25 C -0.0654(4) 0.1971(4) 0.7937(4) 0.181(5) Uani 1 1 d .
C26 C 0.1838(2) 0.3335(2) 0.9589(2) 0.2417(19) Uani 1 1 d DU
H26A H 0.2108 0.3438 0.9590 0.290 Uiso 1 1 calc R
H26B H 0.1784 0.3536 0.9536 0.290 Uiso 1 1 calc R
C27 C 0.18140(17) 0.3364(2) 1.02973(17) 0.231(5) Uani 1 1 d GU
C28 C 0.20377(17) 0.37517(19) 1.03325(17) 0.277(3) Uani 1 1 d GU
H28 H 0.2127 0.3899 1.0093 0.333 Uiso 1 1 calc R
C29 C 0.21283(12) 0.39188(10) 1.0726(2) 0.277(2) Uani 1 1 d GU
H29 H 0.2278 0.4178 1.0749 0.332 Uiso 1 1 calc R
C30 C 0.19951(17) 0.3698(2) 1.10836(16) 0.259(2) Uani 1 1 d GU
H30 H 0.2056 0.3810 1.1347 0.311 Uiso 1 1 calc R
C31 C 0.17714(15) 0.33107(18) 1.10483(19) 0.219(2) Uani 1 1 d GDU
C32 C 0.16809(11) 0.31436(10) 1.0655(3) 0.176(3) Uani 1 1 d GD
H32 H 0.1531 0.2884 1.0632 0.211 Uiso 1 1 calc R
C33 C 0.1628(3) 0.3086(3) 1.1441(3) 0.208(2) Uani 1 1 d DU
C34 C 0.2254(2) 0.1104(2) 0.7319(2) 0.1841(18) Uani 1 1 d DU
C35 C 0.20056(17) 0.10093(15) 0.69421(15) 0.179(4) Uani 1 1 d GD
C36 C 0.21688(11) 0.10969(15) 0.6547(2) 0.270(3) Uani 1 1 d GDU
H36 H 0.2429 0.1226 0.6520 0.324 Uiso 1 1 calc R
C37 C 0.19432(18) 0.09919(15) 0.61918(13) 0.278(3) Uani 1 1 d GU
H37 H 0.2052 0.1051 0.5927 0.333 Uiso 1 1 calc R
C38 C 0.15545(17) 0.07993(17) 0.62321(17) 0.283(3) Uani 1 1 d GU
H38 H 0.1404 0.0729 0.5995 0.339 Uiso 1 1 calc R
C39 C 0.13913(11) 0.07116(16) 0.6627(2) 0.306(3) Uani 1 1 d GDU
C40 C 0.16169(18) 0.08166(14) 0.69823(15) 0.236(4) Uani 1 1 d GD
H40 H 0.1508 0.0758 0.7247 0.283 Uiso 1 1 calc R
C41 C 0.0801(2) 0.0426(3) 0.6894(3) 0.311(2) Uani 1 1 d DU
H41A H 0.0853 0.0648 0.7054 0.373 Uiso 1 1 calc R
H41B H 0.0864 0.0275 0.7073 0.373 Uiso 1 1 calc R
C42 C 0.0378(2) 0.0203(3) 0.6817(4) 0.311(3) Uani 1 1 d DU
C43 C 0.0174(3) 0.0380(3) 0.6782(4) 0.314(3) Uani 1 1 d DU
C44 C 0.0461(3) 0.0847(2) 0.6762(4) 0.509(10) Uani 1 1 d D
H44A H 0.0679 0.0903 0.6597 0.763 Uiso 1 1 calc R
H44B H 0.0538 0.0943 0.7040 0.763 Uiso 1 1 calc R
H44C H 0.0332 0.0962 0.6637 0.763 Uiso 1 1 calc R
O1 O 0.29724(17) 0.18729(18) 0.7738(2) 0.181(3) Uani 1 1 d .
O2 O 0.24492(17) 0.16595(16) 0.8141(2) 0.172(3) Uani 1 1 d .
O3 O 0.22710(18) 0.27977(15) 0.8298(2) 0.169(2) Uani 1 1 d .
O4 O 0.16910(17) 0.31675(17) 0.99314(16) 0.2460(19) Uani 1 1 d DU
O5 O 0.14156(13) 0.27215(19) 1.13247(16) 0.213(2) Uani 1 1 d D
O6 O 0.17200(15) 0.32294(14) 1.17699(19) 0.2065(19) Uani 1 1 d DU
O7 O 0.06775(18) 0.26363(15) 0.83556(18) 0.158(2) Uani 1 1 d .
O8 O -0.06612(12) 0.16994(13) 0.81585(17) 0.161(2) Uani 1 1 d .
O9 O -0.09027(19) 0.1964(2) 0.7739(3) 0.201(3) Uani 1 1 d .
O10 O 0.20735(12) 0.10261(12) 0.76539(17) 0.1838(16) Uani 1 1 d DU
O11 O 0.25813(13) 0.12504(12) 0.72466(15) 0.1871(16) Uani 1 1 d DU
O12 O 0.10035(18) 0.05236(18) 0.6619(2) 0.309(2) Uani 1 1 d DU
O1W O 0.18470(12) 0.09438(11) 0.85902(14) 0.217(2) Uani 1 1 d .
O2W O 0.34664(10) 0.15103(12) 0.73021(12) 0.237(2) 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'
N N 0.0061 0.0033 '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
O2 Cu1 O10 88.3(3) . .
O2 Cu1 O8 166.4(2) . 3
O10 Cu1 O8 90.5(2) . 3
O2 Cu1 O5 89.4(3) . 11_557
O10 Cu1 O5 169.5(2) . 11_557
O8 Cu1 O5 89.24(19) 3 11_557
O2 Cu1 O1W 95.4(2) . .
O10 Cu1 O1W 95.10(19) . .
O8 Cu1 O1W 98.28(18) 3 .
O5 Cu1 O1W 95.4(2) 11_557 .
O2 Cu1 Cu2 82.53(17) . .
O10 Cu1 Cu2 84.09(13) . .
O8 Cu1 Cu2 83.82(14) 3 .
O5 Cu1 Cu2 85.41(14) 11_557 .
O1W Cu1 Cu2 177.76(12) . .
O9 Cu2 O1 171.1(3) 3 .
O9 Cu2 O6 88.2(3) 3 11_557
O1 Cu2 O6 90.0(3) . 11_557
O9 Cu2 O11 90.4(3) 3 .
O1 Cu2 O11 89.8(3) . .
O6 Cu2 O11 169.12(19) 11_557 .
O9 Cu2 O2W 83.9(2) 3 .
O1 Cu2 O2W 104.9(2) . .
O6 Cu2 O2W 93.13(18) 11_557 .
O11 Cu2 O2W 97.44(17) . .
O9 Cu2 Cu1 84.56(19) 3 .
O1 Cu2 Cu1 86.63(18) . .
O6 Cu2 Cu1 85.05(14) 11_557 .
O11 Cu2 Cu1 84.08(14) . .
O2W Cu2 Cu1 168.36(12) . .
O2 C1 O1 133.6(12) . .
O2 C1 C2 111.4(12) . .
O1 C1 C2 114.9(11) . .
C7 C2 C3 115.1(13) . .
C7 C2 C1 128.0(10) . .
C3 C2 C1 116.9(14) . .
C2 C3 C4 126.8(13) . .
C5 C4 C3 117.7(9) . .
C4 C5 C6 119.0(9) . .
O3 C6 C7 124.2(10) . .
O3 C6 C5 119.3(11) . .
C7 C6 C5 116.4(9) . .
C2 C7 C6 124.9(10) . .
O3 C8 C9 101.6(6) . .
C10 C9 C14 120.0 . .
C10 C9 C8 115.1(7) . .
C14 C9 C8 124.7(7) . .
C9 C10 C11 120.0 . .
C9 C10 C15 124.3(7) . .
C11 C10 C15 115.6(7) . .
C10 C11 C12 120.0 . .
C10 C11 C18 127.5(6) . .
C12 C11 C18 111.9(6) . .
C13 C12 C11 120.0 . .
C13 C12 C16 116.1(6) . .
C11 C12 C16 123.7(6) . .
C12 C13 C14 120.0 . .
C12 C13 C26 115.5(7) . .
C14 C13 C26 116.8(7) . .
C13 C14 C9 120.0 . .
C13 C14 C17 122.7(7) . .
C9 C14 C17 117.3(7) . .
O7 C18 C11 103.3(6) . .
C24 C19 C20 123.5(12) . .
C24 C19 O7 118.4(12) . .
C20 C19 O7 118.0(13) . .
C21 C20 C19 115.9(13) . .
C20 C21 C22 123.2(10) . .
C23 C22 C21 112.9(10) . .
C24 C23 C22 125.9(11) . .
C24 C23 C25 124.9(13) . .
C22 C23 C25 109.2(13) . .
C23 C24 C19 118.4(11) . .
O9 C25 O8 127.9(14) . .
O9 C25 C23 124.3(13) . .
O8 C25 C23 107.7(11) . .
O4 C26 C13 102.6(6) . .
O4 C27 C28 125.8(7) . .
O4 C27 C32 114.2(7) . .
C28 C27 C32 120.0 . .
C27 C28 C29 120.0 . .
C30 C29 C28 120.0 . .
C31 C30 C29 120.0 . .
C30 C31 C32 120.0 . .
C30 C31 C33 118.1(6) . .
C32 C31 C33 121.8(6) . .
C31 C32 C27 120.0 . .
O6 C33 O5 132.2(10) . .
O6 C33 C31 120.8(10) . .
O5 C33 C31 106.8(6) . .
O11 C34 O10 132.3(7) . .
O11 C34 C35 115.2(6) . .
O10 C34 C35 112.4(6) . .
C36 C35 C40 120.0 . .
C36 C35 C34 119.0(5) . .
C40 C35 C34 120.9(5) . .
C37 C36 C35 120.0 . .
C36 C37 C38 120.0 . .
C37 C38 C39 120.0 . .
O12 C39 C40 126.4(6) . .
O12 C39 C38 113.6(6) . .
C40 C39 C38 120.0 . .
C39 C40 C35 120.0 . .
O12 C41 C42 120.0(11) . .
C43 C42 C43 119.7(14) 3 .
C43 C42 C41 119.4(13) 3 .
C43 C42 C41 120.9(12) . .
C42 C43 C42 118.9(13) 2 .
C42 C43 C44 130.4(13) 2 .
C42 C43 C44 110.1(10) . .
C1 O1 Cu2 116.9(7) . .
C1 O2 Cu1 120.3(8) . .
C6 O3 C8 115.9(8) . .
C26 O4 C27 118.6(7) . .
C33 O5 Cu1 114.5(5) . 12_557
C33 O6 Cu2 122.7(7) . 12_557
C19 O7 C18 117.8(8) . .
C25 O8 Cu1 118.5(7) . 2
C25 O9 Cu2 125.2(10) . 2
C34 O10 Cu1 118.9(5) . .
C34 O11 Cu2 120.6(5) . .
C41 O12 C39 128.3(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.964(6) .
Cu1 O10 1.985(5) .
Cu1 O8 1.999(4) 3
Cu1 O5 2.032(6) 11_557
Cu1 O1W 2.212(4) .
Cu1 Cu2 2.6384(12) .
Cu2 O9 1.902(7) 3
Cu2 O1 1.899(6) .
Cu2 O6 1.950(6) 11_557
Cu2 O11 1.975(5) .
Cu2 O2W 2.331(4) .
C1 O2 1.190(10) .
C1 O1 1.283(11) .
C1 C2 1.447(15) .
C2 C7 1.441(12) .
C2 C3 1.339(11) .
C3 C4 1.447(10) .
C4 C5 1.441(8) .
C5 C6 1.483(9) .
C6 O3 1.333(8) .
C6 C7 1.435(9) .
C8 O3 1.359(6) .
C8 C9 1.471(6) .
C9 C10 1.3900 .
C9 C14 1.3900 .
C10 C11 1.3900 .
C10 C15 1.480(6) .
C11 C12 1.3900 .
C11 C18 1.555(6) .
C12 C13 1.3900 .
C12 C16 1.590(6) .
C13 C14 1.3900 .
C13 C26 1.645(7) .
C14 C17 1.504(6) .
C18 O7 1.513(7) .
C19 C24 1.346(10) .
C19 C20 1.372(10) .
C19 O7 1.388(9) .
C20 C21 1.362(9) .
C21 C22 1.476(8) .
C22 C23 1.335(9) .
C23 C24 1.345(9) .
C23 C25 1.561(14) .
C25 O9 1.190(10) .
C25 O8 1.308(10) .
C26 O4 1.273(6) .
C27 O4 1.366(5) .
C27 C28 1.3900 .
C27 C32 1.3900 .
C28 C29 1.3900 .
C29 C30 1.3900 .
C30 C31 1.3900 .
C31 C32 1.3900 .
C31 C33 1.495(8) .
C33 O6 1.170(8) .
C33 O5 1.355(8) .
C34 O11 1.190(6) .
C34 O10 1.248(6) .
C34 C35 1.499(6) .
C35 C36 1.3900 .
C35 C40 1.3900 .
C36 C37 1.3900 .
C37 C38 1.3900 .
C38 C39 1.3900 .
C39 O12 1.381(6) .
C39 C40 1.3900 .
C41 O12 1.136(8) .
C41 C42 1.528(9) .
C42 C43 1.347(8) 3
C42 C43 1.362(7) .
C43 C42 1.347(8) 2
C43 C44 1.680(11) .
O5 Cu1 2.032(6) 12_557
O6 Cu2 1.950(6) 12_557
O8 Cu1 1.999(4) 2
O9 Cu2 1.902(7) 2
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Cu1 Cu2 O9 -179.4(4) . 3
O10 Cu1 Cu2 O9 -90.4(3) . 3
O8 Cu1 Cu2 O9 0.8(3) 3 3
O5 Cu1 Cu2 O9 90.6(3) 11_557 3
O1W Cu1 Cu2 O9 -159(4) . 3
O2 Cu1 Cu2 O1 1.7(4) . .
O10 Cu1 Cu2 O1 90.8(3) . .
O8 Cu1 Cu2 O1 -178.1(3) 3 .
O5 Cu1 Cu2 O1 -88.3(3) 11_557 .
O1W Cu1 Cu2 O1 22(4) . .
O2 Cu1 Cu2 O6 92.0(3) . 11_557
O10 Cu1 Cu2 O6 -179.0(2) . 11_557
O8 Cu1 Cu2 O6 -87.8(2) 3 11_557
O5 Cu1 Cu2 O6 1.9(2) 11_557 11_557
O1W Cu1 Cu2 O6 112(4) . 11_557
O2 Cu1 Cu2 O11 -88.5(3) . .
O10 Cu1 Cu2 O11 0.58(18) . .
O8 Cu1 Cu2 O11 91.8(2) 3 .
O5 Cu1 Cu2 O11 -178.50(17) 11_557 .
O1W Cu1 Cu2 O11 -68(4) . .
O2 Cu1 Cu2 O2W 173.4(7) . .
O10 Cu1 Cu2 O2W -97.6(6) . .
O8 Cu1 Cu2 O2W -6.4(6) 3 .
O5 Cu1 Cu2 O2W 83.4(6) 11_557 .
O1W Cu1 Cu2 O2W -166(4) . .
O2 C1 C2 C7 -1.1(18) . .
O1 C1 C2 C7 176.7(11) . .
O2 C1 C2 C3 -178.7(12) . .
O1 C1 C2 C3 -0.9(16) . .
C7 C2 C3 C4 0.0(19) . .
C1 C2 C3 C4 177.9(10) . .
C2 C3 C4 C5 -0.4(17) . .
C3 C4 C5 C6 2.1(13) . .
C4 C5 C6 O3 176.5(8) . .
C4 C5 C6 C7 -3.2(11) . .
C3 C2 C7 C6 -1.4(16) . .
C1 C2 C7 C6 -179.0(10) . .
O3 C6 C7 C2 -176.7(9) . .
C5 C6 C7 C2 3.0(13) . .
O3 C8 C9 C10 88.6(6) . .
O3 C8 C9 C14 -96.4(6) . .
C14 C9 C10 C11 0.0 . .
C8 C9 C10 C11 175.3(5) . .
C14 C9 C10 C15 178.5(5) . .
C8 C9 C10 C15 -6.1(6) . .
C9 C10 C11 C12 0.0 . .
C15 C10 C11 C12 -178.7(5) . .
C9 C10 C11 C18 169.9(5) . .
C15 C10 C11 C18 -8.7(6) . .
C10 C11 C12 C13 0.0 . .
C18 C11 C12 C13 -171.4(5) . .
C10 C11 C12 C16 -175.1(5) . .
C18 C11 C12 C16 13.5(5) . .
C11 C12 C13 C14 0.0 . .
C16 C12 C13 C14 175.5(4) . .
C11 C12 C13 C26 148.4(5) . .
C16 C12 C13 C26 -36.1(5) . .
C12 C13 C14 C9 0.0 . .
C26 C13 C14 C9 -148.0(5) . .
C12 C13 C14 C17 179.2(5) . .
C26 C13 C14 C17 31.2(6) . .
C10 C9 C14 C13 0.0 . .
C8 C9 C14 C13 -174.9(6) . .
C10 C9 C14 C17 -179.2(5) . .
C8 C9 C14 C17 5.9(6) . .
C10 C11 C18 O7 92.4(5) . .
C12 C11 C18 O7 -97.0(5) . .
C24 C19 C20 C21 3.0(17) . .
O7 C19 C20 C21 179.8(9) . .
C19 C20 C21 C22 -0.4(17) . .
C20 C21 C22 C23 -2.5(16) . .
C21 C22 C23 C24 3.3(16) . .
C21 C22 C23 C25 -176.9(8) . .
C22 C23 C24 C19 -1.2(17) . .
C25 C23 C24 C19 179.1(9) . .
C20 C19 C24 C23 -2.3(17) . .
O7 C19 C24 C23 -179.2(9) . .
C24 C23 C25 O9 -177.5(14) . .
C22 C23 C25 O9 2.8(18) . .
C24 C23 C25 O8 -0.6(15) . .
C22 C23 C25 O8 179.7(9) . .
C12 C13 C26 O4 108.0(7) . .
C14 C13 C26 O4 -102.5(7) . .
O4 C27 C28 C29 176.8(7) . .
C32 C27 C28 C29 0.0 . .
C27 C28 C29 C30 0.0 . .
C28 C29 C30 C31 0.0 . .
C29 C30 C31 C32 0.0 . .
C29 C30 C31 C33 -178.7(7) . .
C30 C31 C32 C27 0.0 . .
C33 C31 C32 C27 178.6(7) . .
O4 C27 C32 C31 -177.2(6) . .
C28 C27 C32 C31 0.0 . .
C30 C31 C33 O6 -4.7(13) . .
C32 C31 C33 O6 176.7(8) . .
C30 C31 C33 O5 179.1(5) . .
C32 C31 C33 O5 0.5(10) . .
O11 C34 C35 C36 -0.3(11) . .
O10 C34 C35 C36 177.0(6) . .
O11 C34 C35 C40 175.9(6) . .
O10 C34 C35 C40 -6.8(11) . .
C40 C35 C36 C37 0.0 . .
C34 C35 C36 C37 176.2(7) . .
C35 C36 C37 C38 0.0 . .
C36 C37 C38 C39 0.0 . .
C37 C38 C39 O12 179.4(6) . .
C37 C38 C39 C40 0.0 . .
O12 C39 C40 C35 -179.3(7) . .
C38 C39 C40 C35 0.0 . .
C36 C35 C40 C39 0.0 . .
C34 C35 C40 C39 -176.2(7) . .
O12 C41 C42 C43 87.4(16) . 3
O12 C41 C42 C43 -92.1(18) . .
C43 C42 C43 C42 17(3) 3 2
C41 C42 C43 C42 -163.9(8) . 2
C43 C42 C43 C44 -171.1(9) 3 .
C41 C42 C43 C44 8.5(19) . .
O2 C1 O1 Cu2 1(2) . .
C2 C1 O1 Cu2 -176.6(7) . .
O9 Cu2 O1 C1 -9(3) 3 .
O6 Cu2 O1 C1 -86.7(8) 11_557 .
O11 Cu2 O1 C1 82.4(9) . .
O2W Cu2 O1 C1 -180.0(8) . .
Cu1 Cu2 O1 C1 -1.7(8) . .
O1 C1 O2 Cu1 2(2) . .
C2 C1 O2 Cu1 179.0(6) . .
O10 Cu1 O2 C1 -86.4(10) . .
O8 Cu1 O2 C1 -1(2) 3 .
O5 Cu1 O2 C1 83.3(10) 11_557 .
O1W Cu1 O2 C1 178.6(10) . .
Cu2 Cu1 O2 C1 -2.1(10) . .
C7 C6 O3 C8 -5.1(12) . .
C5 C6 O3 C8 175.2(7) . .
C9 C8 O3 C6 178.0(7) . .
C13 C26 O4 C27 176.5(6) . .
C28 C27 O4 C26 12.7(11) . .
C32 C27 O4 C26 -170.3(7) . .
O6 C33 O5 Cu1 1.2(16) . 12_557
C31 C33 O5 Cu1 176.7(4) . 12_557
O5 C33 O6 Cu2 -3.8(18) . 12_557
C31 C33 O6 Cu2 -178.9(5) . 12_557
C24 C19 O7 C18 178.7(8) . .
C20 C19 O7 C18 1.7(12) . .
C11 C18 O7 C19 -177.4(7) . .
O9 C25 O8 Cu1 -1.4(19) . 2
C23 C25 O8 Cu1 -178.1(5) . 2
O8 C25 O9 Cu2 3(2) . 2
C23 C25 O9 Cu2 178.9(6) . 2
O11 C34 O10 Cu1 -1.8(16) . .
C35 C34 O10 Cu1 -178.4(4) . .
O2 Cu1 O10 C34 82.9(7) . .
O8 Cu1 O10 C34 -83.5(7) 3 .
O5 Cu1 O10 C34 5.2(14) 11_557 .
O1W Cu1 O10 C34 178.1(7) . .
Cu2 Cu1 O10 C34 0.2(7) . .
O10 C34 O11 Cu2 2.6(16) . .
C35 C34 O11 Cu2 179.2(4) . .
O9 Cu2 O11 C34 82.9(7) 3 .
O1 Cu2 O11 C34 -88.2(7) . .
O6 Cu2 O11 C34 0.6(16) 11_557 .
O2W Cu2 O11 C34 166.8(7) . .
Cu1 Cu2 O11 C34 -1.6(7) . .
C42 C41 O12 C39 -176.8(8) . .
C40 C39 O12 C41 1.1(14) . .
C38 C39 O12 C41 -178.3(10) . .
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 -0.006 -0.004 -0.002 32630 9165 ' '
