#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/1/52/90/1529088.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_1529088
loop_
_publ_author_name
'Thorp-Greenwood, Flora L.'
'Ronson, Tanya K.'
'Hardie, Michaele J.'
_publ_section_title
;
 Copper coordination polymers from cavitand ligands: hierarchical spaces
 from cage and capsule motifs, and other topologies
;
_journal_issue                   10
_journal_name_full               'Chem. Sci.'
_journal_page_first              5779
_journal_paper_doi               10.1039/C5SC01801C
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C133 H99 Cu5.5 N17 O31'
_chemical_formula_weight         2780.76
_chemical_name_systematic
; 
 tris(iso-nicotinoyl)cyclotriguaiacyclene copper cyanide
;
_space_group_IT_number           148
_symmetry_cell_setting           hexagonal
_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
_audit_update_record
;
2015-05-15 deposited with the CCDC.
2015-06-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   29.5994(13)
_cell_length_b                   29.5994(13)
_cell_length_c                   52.255(4)
_cell_measurement_temperature    100(2)
_cell_volume                     39648(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Agilent Supernova'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0764
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            23481
_diffrn_reflns_theta_full        51.44
_diffrn_reflns_theta_max         51.44
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    0.824
_exptl_absorpt_correction_T_max  0.9837
_exptl_absorpt_correction_T_min  0.9221
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    0.699
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             8541
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         0.267
_refine_diff_density_min         -0.228
_refine_diff_density_rms         0.046
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.774
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         9343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.774
_refine_ls_R_factor_all          0.1428
_refine_ls_R_factor_gt           0.0881
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1855P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2481
_refine_ls_wR_factor_ref         0.2828
_reflns_number_gt                3405
_reflns_number_total             9343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc01801c2.cif
_cod_data_source_block           c:\
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1529088--1529094.cif.
;
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C133 H99 Cu5.50 N17 O31'
_cod_database_code               1529088
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 0.28871(4) 0.48534(4) 0.38208(2) 0.1696(6) Uani 1 1 d .
Cu2 Cu 0.3333 0.1667 0.6667 0.2392(12) Uani 1 2 d S
Cu3 Cu 0.3333 0.6667 0.37324(4) 0.1802(9) Uani 1 3 d S
O1 O 0.1068(2) 0.4965(2) 0.56068(19) 0.244(4) Uani 1 1 d .
O2 O 0.06709(18) 0.45334(17) 0.60542(15) 0.254(3) Uani 1 1 d .
O3 O 0.05246(16) 0.51718(18) 0.60893(13) 0.213(3) Uani 1 1 d .
O4 O 0.3808(2) 0.4838(2) 0.53933(12) 0.198(2) Uani 1 1 d .
O5 O 0.3289(2) 0.5185(2) 0.51169(11) 0.1750(19) Uani 1 1 d .
O6 O 0.2592(3) 0.4348(3) 0.51539(16) 0.293(4) Uani 1 1 d .
O7 O 0.1991(2) 0.35717(17) 0.66282(11) 0.183(2) Uani 1 1 d .
O8 O 0.2879(4) 0.3676(4) 0.6436(2) 0.239(5) Uani 1 1 d .
O9 O 0.3426(4) 0.4031(4) 0.6751(2) 0.334(5) Uani 1 1 d .
N2 N 0.2821(3) 0.4807(3) 0.42161(13) 0.185(3) Uani 1 1 d .
N4 N 0.3263(2) 0.5966(4) 0.37433(13) 0.209(3) Uani 1 1 d .
N5 N 0.3948(3) 0.1925(2) 0.64672(17) 0.223(4) Uani 1 1 d .
C1 C 0.21580(8) 0.53223(7) 0.61949(5) 0.132(3) Uani 1 1 d G
C2 C 0.16298(9) 0.50085(9) 0.62482(6) 0.205(4) Uani 1 1 d G
H2 H 0.1520 0.4877 0.6416 0.246 Uiso 1 1 calc R
C3 C 0.12629(8) 0.48865(10) 0.60554(7) 0.192(5) Uani 1 1 d G
C4 C 0.14242(9) 0.50784(10) 0.58094(6) 0.191(5) Uani 1 1 d G
C5 C 0.19524(9) 0.53921(8) 0.57561(6) 0.165(3) Uani 1 1 d G
H5 H 0.2063 0.5523 0.5588 0.197 Uiso 1 1 calc R
C6 C 0.23193(8) 0.55141(6) 0.59489(5) 0.150(3) Uani 1 1 d G
C7 C 0.28780(9) 0.58787(6) 0.58834(5) 0.1180(19) Uani 1 1 d G
H7A H 0.3065 0.6063 0.6041 0.142 Uiso 1 1 calc R
H7B H 0.2895 0.6144 0.5762 0.142 Uiso 1 1 calc R
C8 C 0.31628(8) 0.56164(7) 0.57649(5) 0.118(2) Uani 1 1 d G
C9 C 0.30965(10) 0.55309(9) 0.55002(5) 0.134(2) Uani 1 1 d G
H9 H 0.2921 0.5664 0.5400 0.161 Uiso 1 1 calc R
C10 C 0.33241(11) 0.52077(12) 0.53783(5) 0.152(3) Uani 1 1 d G
C11 C 0.35722(10) 0.50904(11) 0.55293(6) 0.139(3) Uani 1 1 d G
C12 C 0.36576(7) 0.51879(10) 0.57992(6) 0.146(2) Uani 1 1 d G
H12 H 0.3865 0.5089 0.5897 0.175 Uiso 1 1 calc R
C13 C 0.33946(7) 0.54562(7) 0.59118(5) 0.116(2) Uani 1 1 d G
C14 C 0.34799(7) 0.55146(8) 0.61970(5) 0.1229(19) Uani 1 1 d G
H14A H 0.3447 0.5813 0.6258 0.148 Uiso 1 1 calc R
H14B H 0.3836 0.5586 0.6238 0.148 Uiso 1 1 calc R
C15 C 0.30836(9) 0.50215(9) 0.63318(4) 0.118(2) Uani 1 1 d G
C16 C 0.31692(10) 0.46143(10) 0.63614(5) 0.150(3) Uani 1 1 d G
H16 H 0.3494 0.4655 0.6307 0.180 Uiso 1 1 calc R
C17 C 0.28189(12) 0.41627(10) 0.64630(5) 0.155(3) Uani 1 1 d G
C18 C 0.23625(12) 0.40721(10) 0.65391(5) 0.157(3) Uani 1 1 d G
C19 C 0.22316(11) 0.44795(9) 0.65144(4) 0.158(3) Uani 1 1 d G
H19 H 0.1896 0.4424 0.6559 0.189 Uiso 1 1 calc R
C20 C 0.26300(10) 0.49651(8) 0.64205(4) 0.125(2) Uani 1 1 d G
C21 C 0.24588(10) 0.53573(8) 0.64023(4) 0.134(2) Uani 1 1 d G
H21A H 0.2260 0.5332 0.6559 0.161 Uiso 1 1 calc R
H21B H 0.2774 0.5708 0.6401 0.161 Uiso 1 1 calc R
C22 C 0.12063(13) 0.51128(15) 0.53482(7) 0.290(9) Uani 1 1 d G
H22A H 0.1447 0.5490 0.5339 0.434 Uiso 1 1 calc R
H22B H 0.0892 0.5023 0.5249 0.434 Uiso 1 1 calc R
H22C H 0.1376 0.4928 0.5278 0.434 Uiso 1 1 calc R
C23 C 0.03224(9) 0.47231(15) 0.60516(10) 0.214(4) Uani 1 1 d G
C24 C -0.01448(13) 0.43227(15) 0.61149(10) 0.201(4) Uani 1 1 d G
C25 C -0.02568(13) 0.38072(15) 0.61145(6) 0.230(4) Uani 1 1 d G
H25 H 0.0017 0.3730 0.6095 0.276 Uiso 1 1 calc R
C26 C -0.07688(13) 0.34048(14) 0.61427(9) 0.219(4) Uani 1 1 d G
H26 H -0.0845 0.3052 0.6142 0.263 Uiso 1 1 calc R
N1 N -0.11687(12) 0.35178(16) 0.61714(9) 0.172(2) Uani 1 1 d G
C27 C -0.10568(14) 0.40333(18) 0.61718(8) 0.182(3) Uani 1 1 d G
H27 H -0.1330 0.4111 0.6191 0.218 Uiso 1 1 calc R
C28 C -0.05448(15) 0.44357(15) 0.61436(11) 0.197(4) Uani 1 1 d G
H28 H -0.0468 0.4788 0.6144 0.236 Uiso 1 1 calc R
C29 C 0.14362(18) 0.3425(2) 0.66662(13) 0.251(5) Uani 1 1 d G
H29A H 0.1418 0.3680 0.6780 0.376 Uiso 1 1 calc R
H29B H 0.1245 0.3078 0.6744 0.376 Uiso 1 1 calc R
H29C H 0.1279 0.3422 0.6501 0.376 Uiso 1 1 calc R
C30 C 0.3113(2) 0.3714(4) 0.6569(2) 0.223(9) Uani 1 1 d G
C31 C 0.3266(2) 0.32153(18) 0.66085(7) 0.189(4) Uani 1 1 d G
C32 C 0.3632(2) 0.31982(17) 0.67684(7) 0.542(19) Uani 1 1 d G
H32 H 0.3848 0.3488 0.6874 0.651 Uiso 1 1 calc R
C33 C 0.36842(19) 0.27568(17) 0.67732(7) 0.395(12) Uani 1 1 d G
H33 H 0.3935 0.2745 0.6882 0.473 Uiso 1 1 calc R
N3 N 0.33694(18) 0.23323(16) 0.66182(8) 0.251(5) Uani 1 1 d G
C34 C 0.30029(16) 0.23493(15) 0.64583(8) 0.489(16) Uani 1 1 d G
H34 H 0.2788 0.2059 0.6352 0.587 Uiso 1 1 calc R
C35 C 0.29511(16) 0.27908(17) 0.64535(8) 0.293(6) Uani 1 1 d G
H35 H 0.2701 0.2802 0.6344 0.351 Uiso 1 1 calc R
C36 C 0.41042(14) 0.47113(11) 0.55228(7) 0.267(7) Uani 1 1 d G
H36A H 0.4378 0.5021 0.5610 0.401 Uiso 1 1 calc R
H36B H 0.4264 0.4572 0.5406 0.401 Uiso 1 1 calc R
H36C H 0.3893 0.4445 0.5650 0.401 Uiso 1 1 calc R
C37 C 0.29170(14) 0.46555(13) 0.50495(7) 0.224(6) Uani 1 1 d G
C38 C 0.29435(14) 0.47921(13) 0.47472(7) 0.213(4) Uani 1 1 d G
C39 C 0.25244(14) 0.43039(14) 0.46040(8) 0.213(4) Uani 1 1 d G
H39 H 0.2279 0.3986 0.4683 0.255 Uiso 1 1 calc R
C40 C 0.25584(16) 0.43956(15) 0.43515(8) 0.196(4) Uani 1 1 d G
H40 H 0.2343 0.4093 0.4253 0.235 Uiso 1 1 calc R
C41 C 0.31653(16) 0.52882(14) 0.43168(7) 0.245(5) Uani 1 1 d G
H41 H 0.3345 0.5596 0.4217 0.295 Uiso 1 1 calc R
C42 C 0.32254(16) 0.52761(13) 0.45977(7) 0.237(5) Uani 1 1 d G
H42 H 0.3454 0.5592 0.4684 0.284 Uiso 1 1 calc R
C43 C 0.3213(2) 0.55149(19) 0.37503(8) 0.185(4) Uani 1 1 d G
C44 C 0.4280(3) 0.1986(2) 0.63471(8) 0.202(4) Uani 1 1 d G
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
C43 Cu1 C44 129.90(9) . 12_556
C43 Cu1 N2 105.5(3) . .
C44 Cu1 N2 112.3(2) 12_556 .
C43 Cu1 N1 101.9(9) . 11_556
C44 Cu1 N1 108.5(7) 12_556 11_556
N2 Cu1 N1 91.7(5) . 11_556
N5 Cu2 N5 180.0(5) 13_556 .
N5 Cu2 N3 92.04(18) 13_556 .
N5 Cu2 N3 87.96(18) . .
N5 Cu2 N3 88.0(2) 13_556 13_556
N5 Cu2 N3 92.1(2) . 13_556
N3 Cu2 N3 179.99(15) . 13_556
N4 Cu3 N4 119.92(2) 3_565 2_665
N4 Cu3 N4 119.92(2) 3_565 .
N4 Cu3 N4 119.92(2) 2_665 .
C22 O1 C4 125.2(5) . .
C23 O2 C3 123.3(4) . .
C36 O4 C11 117.6(5) . .
C10 O5 C37 107.3(4) . .
C18 O7 C29 121.1(4) . .
C30 O8 C17 103.9(12) . .
C40 N2 C41 123.8(6) . .
C40 N2 Cu1 127.3(4) . .
C41 N2 Cu1 108.4(4) . .
C43 N4 Cu3 179.4(6) . .
C44 N5 Cu2 167.7(6) . .
C21 C1 C2 111.3 . .
C21 C1 C6 128.4 . .
C2 C1 C6 120.0 . .
C1 C2 C3 120.0 . .
C2 C3 C4 120.0 . .
C2 C3 O2 131.4(3) . .
C4 C3 O2 108.5(3) . .
C3 C4 C5 120.0 . .
C3 C4 O1 122.2(4) . .
C5 C4 O1 117.8(4) . .
C4 C5 C6 120.0 . .
C5 C6 C1 120.0 . .
C5 C6 C7 117.4 . .
C1 C6 C7 122.5 . .
C6 C7 C8 114.7 . .
C13 C8 C9 125.6 . .
C13 C8 C7 118.8 . .
C9 C8 C7 115.3 . .
C8 C9 C10 116.8 . .
C11 C10 O5 131.4(3) . .
C11 C10 C9 114.3 . .
O5 C10 C9 113.2(3) . .
C10 C11 C12 129.6 . .
C10 C11 O4 109.9(3) . .
C12 C11 O4 120.5(3) . .
C11 C12 C13 114.2 . .
C8 C13 C12 119.1 . .
C8 C13 C14 130.3 . .
C12 C13 C14 110.5 . .
C13 C14 C15 110.2 . .
C20 C15 C16 117.8 . .
C20 C15 C14 121.5 . .
C16 C15 C14 120.7 . .
C17 C16 C15 122.8 . .
C18 C17 C16 122.6 . .
C18 C17 O8 115.3(4) . .
C16 C17 O8 120.5(4) . .
C17 C18 O7 120.0(2) . .
C17 C18 C19 119.0 . .
O7 C18 C19 120.9(2) . .
C20 C19 C18 116.3 . .
C15 C20 C19 121.1 . .
C15 C20 C21 126.1 . .
C19 C20 C21 112.3 . .
C1 C21 C20 117.0 . .
O3 C23 C24 132.9(4) . .
O3 C23 O2 113.1(4) . .
C24 C23 O2 106.6(4) . .
C23 C24 C25 123.1(3) . .
C23 C24 C28 116.2(3) . .
C25 C24 C28 120.0 . .
C24 C25 C26 120.0 . .
N1 C26 C25 120.0 . .
C26 N1 C27 120.0 . .
C26 N1 Cu1 119.28(18) . 12_556
C27 N1 Cu1 120.47(17) . 12_556
N1 C27 C28 120.0 . .
C27 C28 C24 120.0 . .
O8 C30 O9 144.9(13) . .
O8 C30 C31 117.7(13) . .
O9 C30 C31 97.3(5) . .
C32 C31 C35 120.0 . .
C32 C31 C30 129.4(4) . .
C35 C31 C30 110.6(4) . .
C33 C32 C31 120.0 . .
C32 C33 N3 120.0 . .
C34 N3 C33 120.0 . .
C34 N3 Cu2 117.95(17) . .
C33 N3 Cu2 120.97(17) . .
N3 C34 C35 120.0 . .
C34 C35 C31 120.0 . .
O6 C37 O5 131.8(6) . .
O6 C37 C38 127.7(5) . .
O5 C37 C38 93.0(3) . .
C42 C38 C39 116.9 . .
C42 C38 C37 133.9 . .
C39 C38 C37 108.8 . .
C40 C39 C38 110.1 . .
N2 C40 C39 133.2(3) . .
N2 C41 C42 112.9(3) . .
C38 C42 C41 122.2 . .
N4 C43 Cu1 154.2(5) . .
N5 C44 Cu1 167.4(4) . 11_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 C43 1.735(5) .
Cu1 C44 1.936(8) 12_556
Cu1 N2 2.073(7) .
Cu1 N1 2.16(4) 11_556
Cu2 N5 1.894(6) 13_556
Cu2 N5 1.894(6) .
Cu2 N3 1.936(3) .
Cu2 N3 1.936(3) 13_556
Cu3 N4 1.978(9) 3_565
Cu3 N4 1.979(9) 2_665
Cu3 N4 1.979(9) .
O1 C22 1.417(10) .
O1 C4 1.411(8) .
O2 C23 1.399(6) .
O2 C3 1.527(5) .
O3 C23 1.169(5) .
O4 C36 1.303(7) .
O4 C11 1.439(6) .
O5 C10 1.369(6) .
O5 C37 1.437(6) .
O6 C37 1.084(7) .
O7 C18 1.411(5) .
O7 C29 1.489(6) .
O8 C30 0.944(12) .
O8 C17 1.545(10) .
O9 C30 1.330(12) .
N2 C40 1.281(7) .
N2 C41 1.376(7) .
N4 C43 1.269(9) .
N5 C44 1.104(6) .
C1 C21 1.3732 .
C1 C2 1.3900 .
C1 C6 1.3900 .
C2 C3 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C5 C6 1.3900 .
C6 C7 1.4941 .
C7 C8 1.5333 .
C8 C13 1.2689 .
C8 C9 1.4020 .
C9 C10 1.5557 .
C10 C11 1.2396 .
C11 C12 1.4367 .
C12 C13 1.4839 .
C13 C14 1.5067 .
C14 C15 1.5134 .
C15 C20 1.3497 .
C15 C16 1.3587 .
C16 C17 1.3260 .
C17 C18 1.3010 .
C18 C19 1.4450 .
C19 C20 1.4149 .
C20 C21 1.4839 .
C23 C24 1.337(5) .
C24 C25 1.3900 .
C24 C28 1.3900 .
C25 C26 1.3900 .
C26 N1 1.3900 .
N1 C27 1.3900 .
N1 Cu1 2.157(3) 12_556
C27 C28 1.3900 .
C30 C31 1.760(8) .
C31 C32 1.3900 .
C31 C35 1.3900 .
C32 C33 1.3900 .
C33 N3 1.3900 .
N3 C34 1.3900 .
C34 C35 1.3900 .
C37 C38 1.6224 .
C38 C42 1.4711 .
C38 C39 1.5475 .
C39 C40 1.3407 .
C41 C42 1.4811 .
C44 Cu1 1.936(4) 11_556
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 0.000 0.000 0.000 28 38 ' '
2 0.499 -0.063 0.115 24854 5881 ' '
3 0.667 0.333 0.333 28 38 ' '
4 0.333 0.667 0.667 28 38 ' '
