#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/32/4343211.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_4343211
loop_
_publ_author_name
'Duan, Xing'
'Wu, Chuande'
'Xiang, Shengchang'
'Zhou, Wei'
'Yildirim, Taner'
'Cui, Yuanjing'
'Yang, Yu'
'Chen, Banglin'
'Qian, Guodong'
_publ_section_title
;
 Novel microporous metal-organic framework exhibiting high acetylene and
 methane storage capacities.
;
_journal_issue                   9
_journal_name_full               'Inorganic chemistry'
_journal_page_first              4377
_journal_page_last               4381
_journal_paper_doi               10.1021/acs.inorgchem.5b00194
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C72 H42 Cu6 N2 O30'
_chemical_formula_weight         1796.32
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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                   14.4693(8)
_cell_length_b                   65.138(3)
_cell_length_c                   28.8888(13)
_cell_measurement_reflns_used    86116
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.07
_cell_measurement_theta_min      2.96
_cell_volume                     27228(2)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       'ω 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  0.1457
_diffrn_reflns_av_sigmaI/netI    0.1405
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       77
_diffrn_reflns_limit_k_min       -76
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            86116
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.96
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.857
_exptl_absorpt_correction_T_min  0.738
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   CrysAlisPro
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.876
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7216
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_platon_squeeze_details
;
;
_refine_diff_density_max         1.985
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.134
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     994
_refine_ls_number_reflns         22295
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1346
_refine_ls_R_factor_gt           0.0933
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0735P)²+19.2530P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2216
_refine_ls_wR_factor_ref         0.2473
_reflns_number_gt                12293
_reflns_number_total             22295
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00194_si_002.cif
_cod_data_source_block           New
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/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 
;
_cod_original_sg_symbol_H-M      Cmc2(1)
_cod_database_code               4343211
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.5000 0.37000(3) -0.82993(6) 0.0378(4) Uani 1 2 d S
Cu2 Cu 0.5000 0.37889(3) -0.92110(6) 0.0387(4) Uani 1 2 d S
Cu3 Cu 0.5000 0.22443(3) -1.28930(7) 0.0468(5) Uani 1 2 d S
Cu4 Cu 0.5000 0.18548(3) -1.26012(7) 0.0437(5) Uani 1 2 d S
Cu5 Cu 0.0000 0.17697(3) -1.03758(8) 0.0610(6) Uani 1 2 d S
Cu6 Cu 0.0000 0.15786(3) -1.11867(7) 0.0569(6) Uani 1 2 d S
Cu7 Cu 0.5000 0.59289(3) -0.63270(7) 0.0545(6) Uani 1 2 d S
Cu8 Cu 0.5000 0.57334(3) -0.71316(7) 0.0570(6) Uani 1 2 d S
Cu9 Cu 0.0000 0.35597(4) -0.38520(7) 0.0587(6) Uani 1 2 d S
Cu10 Cu 0.0000 0.39529(4) -0.36702(8) 0.0640(6) Uani 1 2 d S
Cu11 Cu 0.0000 0.43433(2) -0.99024(6) 0.0394(4) Uani 1 2 d S
Cu12 Cu 0.0000 0.47313(3) -0.96172(7) 0.0468(5) Uani 1 2 d S
O1 O 0.4056(7) 0.38992(15) -1.1602(3) 0.074(3) Uani 1 1 d .
O2 O 0.0909(6) 0.19496(15) -1.0663(4) 0.083(3) Uani 1 1 d .
O3 O 0.4039(5) 0.35726(11) -0.9223(3) 0.0473(19) Uani 1 1 d .
O4 O 0.3994(7) 0.40628(14) -1.2266(4) 0.079(3) Uani 1 1 d .
O5 O 0.0948(6) 0.17874(13) -1.1311(3) 0.065(2) Uani 1 1 d .
O6 O 0.1004(7) 0.38856(13) -1.3189(3) 0.068(3) Uani 1 1 d .
O7 O 0.0947(6) 0.35498(14) -1.3343(3) 0.065(2) Uani 1 1 d .
O8 O 0.4043(5) 0.19384(12) -1.2151(3) 0.056(2) Uani 1 1 d .
O9 O 0.0944(5) 0.28378(11) -0.8308(3) 0.0479(19) Uani 1 1 d .
O10 O 0.4041(5) 0.22661(12) -1.2398(3) 0.061(2) Uani 1 1 d .
O11 O 0.0938(6) 0.31640(12) -0.8058(3) 0.053(2) Uani 1 1 d .
O12 O 0.4059(5) 0.35051(11) -0.8473(2) 0.0455(19) Uani 1 1 d .
O13 O 0.4026(6) 0.35956(12) -0.5876(3) 0.060(2) Uani 1 1 d .
O14 O 0.4068(6) 0.55507(12) -0.6822(3) 0.056(2) Uani 1 1 d .
O15 O 0.3993(6) 0.57212(11) -0.6148(3) 0.052(2) Uani 1 1 d .
O16 O 0.0965(7) 0.36335(14) -0.4290(3) 0.065(2) Uani 1 1 d .
O17 O 0.4012(7) 0.34314(12) -0.5192(3) 0.061(2) Uani 1 1 d .
O18 O 0.4067(5) 0.39155(11) -0.8237(2) 0.0442(19) Uani 1 1 d .
O19 O 0.0921(6) 0.46483(11) -0.9124(3) 0.063(2) Uani 1 1 d .
O20 O 0.0904(7) 0.39803(14) -0.4153(3) 0.065(2) Uani 1 1 d .
O21 O 0.0946(5) 0.55702(10) -0.5326(3) 0.0479(19) Uani 1 1 d .
O22 O 0.0957(5) 0.43207(10) -0.9423(3) 0.048(2) Uani 1 1 d .
O23 O 0.4014(5) 0.39811(11) -0.9011(2) 0.0422(18) Uani 1 1 d .
O24 O 0.0932(6) 0.52442(10) -0.5071(3) 0.054(2) Uani 1 1 d .
O25 O 0.5000 0.5581(2) -0.7793(5) 0.114(6) Uani 1 2 d S
O26 O 0.5000 0.2572(2) -1.2983(6) 0.104(6) Uani 1 2 d S
O27 O 0.5000 0.15218(18) -1.2380(5) 0.082(4) Uani 1 2 d S
O28 O 0.0000 0.40061(19) -1.0107(5) 0.080(4) Uani 1 2 d S
O29 O 0.0000 0.1428(2) -1.1900(5) 0.086(4) Uiso 1 2 d S
O30 O 0.0000 0.50710(19) -0.9492(6) 0.086(5) Uani 1 2 d S
O31 O 0.5000 0.36556(19) -0.7546(4) 0.065(3) Uani 1 2 d S
O32 O 0.5000 0.38384(18) -0.9939(4) 0.059(3) Uani 1 2 d S
O33 O 0.5000 0.60979(16) -0.5708(4) 0.059(3) Uani 1 2 d S
O34 O 0.0000 0.4273(2) -0.3463(6) 0.145(8) Uani 1 2 d S
O35 O 0.0000 0.3247(2) -0.3926(7) 0.139(7) Uani 1 2 d S
O36 O 0.0000 0.1925(2) -0.9708(5) 0.093(5) Uani 1 2 d S
N1 N 0.2350(9) 0.26592(15) -1.1249(4) 0.058(4) Uani 1 1 d .
N2 N 0.2586(7) 0.48505(15) -0.6331(4) 0.042(3) Uani 1 1 d .
C1 C 0.2329(12) 0.2859(2) -1.2000(6) 0.077(5) Uani 1 1 d .
H1A H 0.2229 0.2747 -1.2191 0.093 Uiso 1 1 calc R
C2 C 0.2409(7) 0.30343(18) -1.2193(5) 0.039(3) Uani 1 1 d .
H2A H 0.2457 0.3045 -1.2513 0.046 Uiso 1 1 calc R
C3 C 0.1906(9) 0.34624(18) -1.2529(4) 0.059(3) Uani 1 1 d .
H3A H 0.1529 0.3363 -1.2664 0.071 Uiso 1 1 calc R
C4 C 0.1864(9) 0.20916(16) -1.1272(4) 0.050(3) Uani 1 1 d .
C5 C 0.2271(12) 0.2451(2) -1.1396(7) 0.091(6) Uani 1 1 d .
C6 C 0.2483(6) 0.30361(18) -0.9479(4) 0.031(3) Uiso 1 1 d .
C7 C 0.3755(8) 0.39279(18) -1.1993(4) 0.050(3) Uani 1 1 d .
C8 C 0.2409(7) 0.26170(18) -1.0339(4) 0.033(3) Uiso 1 1 d .
H8A H 0.2385 0.2474 -1.0329 0.039 Uiso 1 1 calc R
C9 C 0.2423(7) 0.3208(2) -1.1921(5) 0.038(3) Uiso 1 1 d .
C10 C 0.1167(8) 0.19192(16) -1.1064(4) 0.045(3) Uani 1 1 d .
C11 C 0.1777(9) 0.22922(18) -1.1133(4) 0.059(3) Uani 1 1 d .
H11A H 0.1415 0.2327 -1.0879 0.071 Uiso 1 1 calc R
C12 C 0.2973(8) 0.23772(19) -1.1639(5) 0.065(4) Uani 1 1 d .
H12A H 0.3453 0.2468 -1.1704 0.078 Uiso 1 1 calc R
C13 C 0.1919(9) 0.2976(2) -0.9140(5) 0.063(3) Uani 1 1 d .
H13A H 0.1534 0.2863 -0.9180 0.075 Uiso 1 1 calc R
C14 C 0.3830(7) 0.34731(16) -0.8888(4) 0.045(3) Uani 1 1 d .
C15 C 0.3049(10) 0.35685(17) -1.1988(4) 0.062(4) Uani 1 1 d .
H15A H 0.3468 0.3543 -1.1750 0.075 Uiso 1 1 calc R
C16 C 0.2440(8) 0.27361(19) -1.0777(5) 0.050(4) Uani 1 1 d .
C17 C 0.1914(7) 0.30901(19) -0.8703(4) 0.048(3) Uani 1 1 d .
C18 C 0.3042(9) 0.32111(19) -0.9403(4) 0.059(3) Uani 1 1 d .
H18A H 0.3372 0.3265 -0.9651 0.071 Uiso 1 1 calc R
C19 C 0.2417(8) 0.2728(2) -0.9982(5) 0.053(4) Uani 1 1 d .
H19A H 0.2367 0.2656 -0.9705 0.064 Uiso 1 1 calc R
C20 C 0.2495(6) 0.3242(2) -0.8626(5) 0.041(4) Uani 1 1 d .
H20A H 0.2493 0.3306 -0.8339 0.049 Uiso 1 1 calc R
C21 C 0.3121(9) 0.33078(16) -0.8968(4) 0.051(3) Uani 1 1 d .
C22 C 0.1918(9) 0.3659(2) -1.2743(4) 0.064(4) Uani 1 1 d D
C23 C 0.3061(8) 0.21897(15) -1.1797(4) 0.043(3) Uani 1 1 d .
C24 C 0.3091(9) 0.37604(17) -1.2178(4) 0.050(3) Uani 1 1 d .
C25 C 0.2445(11) 0.3054(3) -1.0339(8) 0.096(7) Uani 1 1 d .
H25A H 0.2448 0.3196 -1.0322 0.116 Uiso 1 1 calc R
C26 C 0.3798(7) 0.21245(16) -1.2107(4) 0.039(2) Uiso 1 1 d .
C27 C 0.1209(7) 0.30231(17) -0.8326(4) 0.043(3) Uani 1 1 d .
C28 C 0.2497(7) 0.37862(19) -1.2615(4) 0.036(3) Uiso 1 1 d .
H28A H 0.2579 0.3904 -1.2793 0.043 Uiso 1 1 calc R
C29 C 0.2508(8) 0.3199(2) -1.1424(6) 0.055(5) Uani 1 1 d .
H29A H 0.2600 0.3321 -1.1262 0.066 Uiso 1 1 calc R
C30 C 0.1188(7) 0.36896(19) -1.3122(3) 0.043(3) Uani 1 1 d D
C31 C 0.2406(10) 0.2936(2) -1.0762(5) 0.057(5) Uani 1 1 d .
C32 C 0.2440(10) 0.3399(3) -1.2106(6) 0.078(5) Uani 1 1 d .
C33 C 0.2386(11) 0.2819(3) -1.1472(7) 0.083(6) Uani 1 1 d .
C34 C 0.2479(6) 0.2913(2) -0.9936(4) 0.033(3) Uani 1 1 d .
C35 C 0.2458(10) 0.3013(3) -1.1170(9) 0.096(7) Uani 1 1 d .
C36 C 0.2500(8) 0.2029(2) -1.1606(5) 0.052(4) Uani 1 1 d .
H36A H 0.2557 0.1892 -1.1699 0.062 Uiso 1 1 calc R
C37 C 0.1985(10) 0.4048(2) -0.4948(4) 0.067(4) Uani 1 1 d .
H37A H 0.1677 0.4157 -0.4808 0.080 Uiso 1 1 calc R
C38 C 0.3075(9) 0.3921(2) -0.5507(5) 0.074(4) Uani 1 1 d .
H38A H 0.3447 0.3944 -0.5764 0.089 Uiso 1 1 calc R
C39 C 0.2536(10) 0.4913(3) -0.7167(6) 0.074(5) Uani 1 1 d .
H39A H 0.2501 0.5055 -0.7174 0.089 Uiso 1 1 calc R
C40 C 0.3069(7) 0.41820(18) -0.8498(5) 0.052(3) Uani 1 1 d .
C41 C 0.2572(9) 0.4671(2) -0.5489(5) 0.054(4) Uani 1 1 d .
H41A H 0.2542 0.4787 -0.5301 0.065 Uiso 1 1 calc R
C42 C 0.2574(6) 0.50700(15) -0.6170(4) 0.028(3) Uani 1 1 d .
C43 C 0.3779(9) 0.35638(19) -0.5468(5) 0.055(3) Uani 1 1 d .
C44 C 0.2529(8) 0.4453(2) -0.8047(5) 0.062(5) Uani 1 1 d D
C45 C 0.3786(7) 0.40060(17) -0.8591(4) 0.046(3) Uani 1 1 d .
C46 C 0.1990(10) 0.51222(16) -0.5787(4) 0.056(3) Uani 1 1 d .
H46A H 0.1678 0.5024 -0.5613 0.067 Uiso 1 1 calc R
C47 C 0.2518(9) 0.4287(2) -0.5596(5) 0.059(5) Uani 1 1 d .
C48 C 0.1951(9) 0.45137(16) -0.8376(4) 0.055(3) Uani 1 1 d .
H48A H 0.1568 0.4626 -0.8327 0.066 Uiso 1 1 calc R
C49 C 0.3759(9) 0.5582(2) -0.6415(5) 0.064(4) Uani 1 1 d .
C50 C 0.2612(9) 0.4798(2) -0.6747(5) 0.047(4) Uani 1 1 d .
C51 C 0.1239(9) 0.3820(3) -0.4334(5) 0.087(5) Uani 1 1 d .
C52 C 0.3130(8) 0.54195(16) -0.6210(4) 0.051(3) Uani 1 1 d .
C53 C 0.3027(10) 0.37181(18) -0.5275(5) 0.065(4) Uani 1 1 d .
C54 C 0.1899(9) 0.38520(17) -0.4783(4) 0.054(3) Uani 1 1 d .
C55 C 0.3190(9) 0.5199(2) -0.6336(5) 0.061(3) Uani 1 1 d .
H55A H 0.3659 0.5153 -0.6529 0.074 Uiso 1 1 calc R
C56 C 0.2518(8) 0.36773(18) -0.4970(4) 0.040(3) Uani 1 1 d .
H56A H 0.2489 0.3545 -0.4848 0.048 Uiso 1 1 calc R
C57 C 0.2519(6) 0.47934(18) -0.7565(4) 0.027(3) Uani 1 1 d .
H57A H 0.2503 0.4861 -0.7849 0.033 Uiso 1 1 calc R
C58 C 0.2553(8) 0.46809(17) -0.5968(4) 0.033(3) Uani 1 1 d .
C59 C 0.2525(8) 0.4550(2) -0.7571(5) 0.059(5) Uani 1 1 d D
C60 C 0.3069(7) 0.42860(18) -0.8108(4) 0.046(3) Uani 1 1 d .
H60A H 0.3450 0.4243 -0.7867 0.055 Uiso 1 1 calc R
C61 C 0.2495(7) 0.4239(2) -0.8862(5) 0.035(3) Uani 1 1 d .
H61A H 0.2495 0.4167 -0.9139 0.042 Uiso 1 1 calc R
C62 C 0.2523(5) 0.44588(17) -0.7160(4) 0.023(2) Uani 1 1 d .
H62A H 0.2515 0.4316 -0.7151 0.027 Uiso 1 1 calc R
C63 C 0.1191(7) 0.5363(2) -0.5298(4) 0.057(4) Uani 1 1 d .
C64 C 0.1926(8) 0.53308(16) -0.5696(4) 0.044(3) Uani 1 1 d .
C65 C 0.1919(8) 0.44080(18) -0.8797(4) 0.047(3) Uani 1 1 d .
C66 C 0.1189(8) 0.44638(17) -0.9131(4) 0.047(3) Uani 1 1 d .
C67 C 0.2636(16) 0.4481(3) -0.5323(7) 0.115(8) Uani 1 1 d .
H67A H 0.2765 0.4467 -0.5009 0.138 Uiso 1 1 calc R
C68 C 0.2516(7) 0.40776(17) -0.5311(4) 0.037(3) Uani 1 1 d .
C69 C 0.2531(5) 0.45631(19) -0.6752(4) 0.030(3) Uani 1 1 d .
C70 C 0.2521(7) 0.4301(2) -0.6052(5) 0.041(4) Uani 1 1 d .
H70A H 0.2520 0.4184 -0.6238 0.049 Uiso 1 1 calc R
C71 C 0.2496(6) 0.5470(2) -0.5911(5) 0.040(4) Uani 1 1 d .
H71A H 0.2425 0.5608 -0.5838 0.048 Uiso 1 1 calc R
C72 C 0.2527(6) 0.45044(17) -0.6250(4) 0.024(2) Uiso 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'
N N 0.0061 0.0033 '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
O12 Cu1 O12 89.9(5) 4_655 .
O12 Cu1 O18 169.8(3) 4_655 .
O12 Cu1 O18 90.5(3) . .
O12 Cu1 O18 90.5(3) 4_655 4_655
O12 Cu1 O18 169.8(3) . 4_655
O18 Cu1 O18 87.3(5) . 4_655
O12 Cu1 O31 99.9(3) 4_655 .
O12 Cu1 O31 99.9(3) . .
O18 Cu1 O31 90.2(3) . .
O18 Cu1 O31 90.2(3) 4_655 .
O12 Cu1 Cu2 83.5(2) 4_655 .
O12 Cu1 Cu2 83.5(2) . .
O18 Cu1 Cu2 86.3(2) . .
O18 Cu1 Cu2 86.3(2) 4_655 .
O31 Cu1 Cu2 175.2(3) . .
O3 Cu2 O3 89.2(5) 4_655 .
O3 Cu2 O23 163.6(3) 4_655 .
O3 Cu2 O23 87.1(3) . .
O3 Cu2 O23 87.1(3) 4_655 4_655
O3 Cu2 O23 163.6(3) . 4_655
O23 Cu2 O23 91.9(4) . 4_655
O3 Cu2 O32 95.2(3) 4_655 .
O3 Cu2 O32 95.2(3) . .
O23 Cu2 O32 101.1(3) . .
O23 Cu2 O32 101.1(3) 4_655 .
O3 Cu2 Cu1 82.2(2) 4_655 .
O3 Cu2 Cu1 82.2(2) . .
O23 Cu2 Cu1 81.4(2) . .
O23 Cu2 Cu1 81.4(2) 4_655 .
O32 Cu2 Cu1 176.3(3) . .
O9 Cu3 O9 92.3(5) 6_554 7_554
O9 Cu3 O10 88.4(3) 6_554 .
O9 Cu3 O10 166.9(3) 7_554 .
O9 Cu3 O10 166.9(3) 6_554 4_655
O9 Cu3 O10 88.4(3) 7_554 4_655
O10 Cu3 O10 88.0(5) . 4_655
O9 Cu3 O26 101.8(4) 6_554 .
O9 Cu3 O26 101.8(4) 7_554 .
O10 Cu3 O26 90.9(4) . .
O10 Cu3 O26 90.9(4) 4_655 .
O9 Cu3 Cu4 86.1(2) 6_554 .
O9 Cu3 Cu4 86.1(2) 7_554 .
O10 Cu3 Cu4 80.9(2) . .
O10 Cu3 Cu4 80.9(2) 4_655 .
O26 Cu3 Cu4 168.5(5) . .
O11 Cu4 O11 91.4(5) 6_554 7_554
O11 Cu4 O8 88.5(3) 6_554 .
O11 Cu4 O8 167.7(3) 7_554 .
O11 Cu4 O8 167.7(3) 6_554 4_655
O11 Cu4 O8 88.5(3) 7_554 4_655
O8 Cu4 O8 89.0(5) . 4_655
O11 Cu4 O27 97.7(3) 6_554 .
O11 Cu4 O27 97.7(3) 7_554 .
O8 Cu4 O27 94.5(3) . .
O8 Cu4 O27 94.5(3) 4_655 .
O11 Cu4 Cu3 80.9(2) 6_554 .
O11 Cu4 Cu3 80.9(2) 7_554 .
O8 Cu4 Cu3 86.9(2) . .
O8 Cu4 Cu3 86.9(2) 4_655 .
O27 Cu4 Cu3 178.0(4) . .
O2 Cu5 O2 85.0(7) . 4
O2 Cu5 O17 170.0(4) . 7_454
O2 Cu5 O17 91.4(4) 4 7_454
O2 Cu5 O17 91.4(4) . 6_554
O2 Cu5 O17 170.0(4) 4 6_554
O17 Cu5 O17 90.6(5) 7_454 6_554
O2 Cu5 O36 95.6(4) . .
O2 Cu5 O36 95.6(4) 4 .
O17 Cu5 O36 94.0(4) 7_454 .
O17 Cu5 O36 94.0(4) 6_554 .
O2 Cu5 Cu6 84.6(3) . .
O2 Cu5 Cu6 84.6(3) 4 .
O17 Cu5 Cu6 85.8(2) 7_454 .
O17 Cu5 Cu6 85.8(2) 6_554 .
O36 Cu5 Cu6 179.7(5) . .
O5 Cu6 O5 88.6(5) . 4
O5 Cu6 O13 163.2(4) . 7_454
O5 Cu6 O13 89.0(4) 4 7_454
O5 Cu6 O13 89.0(4) . 6_554
O5 Cu6 O13 163.2(4) 4 6_554
O13 Cu6 O13 88.5(5) 7_454 6_554
O5 Cu6 O29 97.6(4) . .
O5 Cu6 O29 97.6(4) 4 .
O13 Cu6 O29 99.2(4) 7_454 .
O13 Cu6 O29 99.2(4) 6_554 .
O5 Cu6 Cu5 80.6(3) . .
O5 Cu6 Cu5 80.6(3) 4 .
O13 Cu6 Cu5 82.6(3) 7_454 .
O13 Cu6 Cu5 82.6(3) 6_554 .
O29 Cu6 Cu5 177.5(4) . .
O1 Cu7 O1 89.7(6) 2_665 3_565
O1 Cu7 O15 89.1(4) 2_665 4_655
O1 Cu7 O15 169.8(4) 3_565 4_655
O1 Cu7 O15 169.8(4) 2_665 .
O1 Cu7 O15 89.1(4) 3_565 .
O15 Cu7 O15 90.3(5) 4_655 .
O1 Cu7 O33 92.7(4) 2_665 .
O1 Cu7 O33 92.7(4) 3_565 .
O15 Cu7 O33 97.5(3) 4_655 .
O15 Cu7 O33 97.5(3) . .
O1 Cu7 Cu8 85.3(3) 2_665 .
O1 Cu7 Cu8 85.3(3) 3_565 .
O15 Cu7 Cu8 84.5(2) 4_655 .
O15 Cu7 Cu8 84.5(2) . .
O33 Cu7 Cu8 177.1(3) . .
O4 Cu8 O4 93.0(6) 2_665 3_565
O4 Cu8 O14 89.5(4) 2_665 4_655
O4 Cu8 O14 164.7(4) 3_565 4_655
O4 Cu8 O14 164.7(4) 2_665 .
O4 Cu8 O14 89.5(4) 3_565 .
O14 Cu8 O14 84.4(5) 4_655 .
O4 Cu8 O25 97.7(4) 2_665 .
O4 Cu8 O25 97.7(4) 3_565 .
O14 Cu8 O25 97.0(4) 4_655 .
O14 Cu8 O25 97.0(4) . .
O4 Cu8 Cu7 81.5(3) 2_665 .
O4 Cu8 Cu7 81.5(3) 3_565 .
O14 Cu8 Cu7 83.9(3) 4_655 .
O14 Cu8 Cu7 83.9(3) . .
O25 Cu8 Cu7 178.8(4) . .
O16 Cu9 O16 91.7(6) . 4
O16 Cu9 O7 89.7(4) . 1_556
O16 Cu9 O7 166.7(4) 4 1_556
O16 Cu9 O7 166.7(4) . 4_556
O16 Cu9 O7 89.7(4) 4 4_556
O7 Cu9 O7 85.9(6) 1_556 4_556
O16 Cu9 O35 100.3(5) . .
O16 Cu9 O35 100.3(5) 4 .
O7 Cu9 O35 92.5(5) 1_556 .
O7 Cu9 O35 92.5(5) 4_556 .
O16 Cu9 Cu10 83.6(3) . .
O16 Cu9 Cu10 83.6(3) 4 .
O7 Cu9 Cu10 83.4(3) 1_556 .
O7 Cu9 Cu10 83.4(3) 4_556 .
O35 Cu9 Cu10 174.4(6) . .
O20 Cu10 O20 85.9(6) 4 .
O20 Cu10 O6 172.4(4) 4 1_556
O20 Cu10 O6 91.7(4) . 1_556
O20 Cu10 O6 91.7(4) 4 4_556
O20 Cu10 O6 172.4(4) . 4_556
O6 Cu10 O6 89.8(5) 1_556 4_556
O20 Cu10 O34 96.4(5) 4 .
O20 Cu10 O34 96.4(5) . .
O6 Cu10 O34 91.1(4) 1_556 .
O6 Cu10 O34 91.1(4) 4_556 .
O20 Cu10 Cu9 86.9(3) 4 .
O20 Cu10 Cu9 86.9(3) . .
O6 Cu10 Cu9 85.8(2) 1_556 .
O6 Cu10 Cu9 85.8(2) 4_556 .
O34 Cu10 Cu9 175.6(5) . .
O21 Cu11 O21 90.9(5) 2_564 3_564
O21 Cu11 O22 166.9(3) 2_564 .
O21 Cu11 O22 88.2(3) 3_564 .
O21 Cu11 O22 88.2(3) 2_564 4
O21 Cu11 O22 166.9(3) 3_564 4
O22 Cu11 O22 89.6(5) . 4
O21 Cu11 O28 96.8(4) 2_564 .
O21 Cu11 O28 96.8(4) 3_564 .
O22 Cu11 O28 96.4(3) . .
O22 Cu11 O28 96.4(3) 4 .
O21 Cu11 Cu12 85.3(2) 2_564 .
O21 Cu11 Cu12 85.3(2) 3_564 .
O22 Cu11 Cu12 81.5(2) . .
O22 Cu11 Cu12 81.5(2) 4 .
O28 Cu11 Cu12 177.0(4) . .
O24 Cu12 O24 91.2(6) 2_564 3_564
O24 Cu12 O19 169.0(3) 2_564 .
O24 Cu12 O19 92.4(4) 3_564 .
O24 Cu12 O19 92.4(4) 2_564 4
O24 Cu12 O19 169.0(3) 3_564 4
O19 Cu12 O19 82.3(5) . 4
O24 Cu12 O30 91.6(4) 2_564 .
O24 Cu12 O30 91.6(4) 3_564 .
O19 Cu12 O30 98.7(4) . .
O19 Cu12 O30 98.7(4) 4 .
O24 Cu12 Cu11 82.3(2) 2_564 .
O24 Cu12 Cu11 82.3(2) 3_564 .
O19 Cu12 Cu11 88.0(2) . .
O19 Cu12 Cu11 88.0(2) 4 .
O30 Cu12 Cu11 171.2(4) . .
C7 O1 Cu7 122.7(8) . 2_664
C10 O2 Cu5 120.5(8) . .
C14 O3 Cu2 123.0(7) . .
C7 O4 Cu8 123.5(9) . 2_664
C10 O5 Cu6 126.2(9) . .
C30 O6 Cu10 116.6(7) . 1_554
C30 O7 Cu9 125.4(8) . 1_554
C26 O8 Cu4 121.7(7) . .
C27 O9 Cu3 120.9(7) . 6
C26 O10 Cu3 127.0(7) . .
C27 O11 Cu4 127.0(7) . 6
C14 O12 Cu1 122.8(7) . .
C43 O13 Cu6 121.7(8) . 6
C49 O14 Cu8 123.3(8) . .
C49 O15 Cu7 121.3(9) . .
C51 O16 Cu9 121.3(10) . .
C43 O17 Cu5 119.0(8) . 6
C45 O18 Cu1 119.1(6) . .
C66 O19 Cu12 116.5(7) . .
C51 O20 Cu10 119.1(10) . .
C63 O21 Cu11 115.3(7) . 2_565
C66 O22 Cu11 125.8(7) . .
C45 O23 Cu2 123.2(7) . .
C63 O24 Cu12 127.5(8) . 2_565
C33 N1 C5 131.0(14) . .
C33 N1 C16 101.3(12) . .
C5 N1 C16 127.8(12) . .
C50 N2 C42 123.9(10) . .
C50 N2 C58 117.8(11) . .
C42 N2 C58 118.3(9) . .
C2 C1 C33 125.2(14) . .
C1 C2 C9 119.2(14) . .
C22 C3 C32 126.5(12) . .
C11 C4 C36 122.8(12) . .
C11 C4 C10 119.6(10) . .
C36 C4 C10 117.5(10) . .
C12 C5 N1 116.3(14) . .
C12 C5 C11 113.0(12) . .
N1 C5 C11 123.7(14) . .
C13 C6 C18 118.1(11) . .
C13 C6 C34 118.3(10) . .
C18 C6 C34 123.5(9) . .
O1 C7 O4 126.9(12) . .
O1 C7 C24 115.5(10) . .
O4 C7 C24 117.2(11) . .
C19 C8 C16 113.4(12) . .
C32 C9 C2 122.0(14) . .
C32 C9 C29 115.3(13) . .
C2 C9 C29 122.4(13) . .
O5 C10 O2 127.9(11) . .
O5 C10 C4 117.0(11) . .
O2 C10 C4 115.1(9) . .
C4 C11 C5 118.4(12) . .
C23 C12 C5 126.7(13) . .
C6 C13 C17 119.2(11) . .
O3 C14 O12 127.6(10) . .
O3 C14 C21 115.6(11) . .
O12 C14 C21 116.4(10) . .
C24 C15 C32 128.8(13) . .
C31 C16 N1 111.7(13) . .
C31 C16 C8 119.6(12) . .
N1 C16 C8 127.9(11) . .
C20 C17 C13 121.5(11) . .
C20 C17 C27 120.8(11) . .
C13 C17 C27 117.7(10) . .
C21 C18 C6 123.0(11) . .
C34 C19 C8 131.2(15) . .
C17 C20 C21 121.5(12) . .
C18 C21 C20 115.8(10) . .
C18 C21 C14 120.9(10) . .
C20 C21 C14 123.3(10) . .
C28 C22 C3 118.8(10) . .
C28 C22 C30 126.4(12) . .
C3 C22 C30 114.7(11) . .
C12 C23 C36 119.5(11) . .
C12 C23 C26 123.9(11) . .
C36 C23 C26 115.9(9) . .
C15 C24 C28 113.9(10) . .
C15 C24 C7 122.2(11) . .
C28 C24 C7 123.6(10) . .
C31 C25 C34 109.8(15) . .
O8 C26 O10 122.5(10) . .
O8 C26 C23 123.1(10) . .
O10 C26 C23 112.9(9) . .
O11 C27 O9 124.9(10) . .
O11 C27 C17 115.4(9) . .
O9 C27 C17 119.7(9) . .
C22 C28 C24 123.5(12) . .
C35 C29 C9 122.9(16) . .
O7 C30 O6 128.0(10) . .
O7 C30 C22 119.7(11) . .
O6 C30 C22 111.7(10) . .
C35 C31 C16 111.2(14) . .
C35 C31 C25 124.4(14) . .
C16 C31 C25 123.8(14) . .
C9 C32 C15 128.0(13) . .
C9 C32 C3 124.4(13) . .
C15 C32 C3 107.0(14) . .
N1 C33 C35 113.8(18) . .
N1 C33 C1 131.1(15) . .
C35 C33 C1 115.0(18) . .
C19 C34 C25 121.5(14) . .
C19 C34 C6 127.4(11) . .
C25 C34 C6 110.7(13) . .
C31 C35 C29 144.4(18) . .
C31 C35 C33 101.2(17) . .
C29 C35 C33 114(2) . .
C4 C36 C23 115.1(11) . .
C68 C37 C54 117.8(12) . .
C68 C38 C53 115.7(11) . .
C57 C39 C50 114.3(14) . .
C60 C40 C61 120.7(11) . .
C60 C40 C45 121.5(10) . .
C61 C40 C45 117.5(10) . .
C67 C41 C58 113.7(15) . .
C55 C42 C46 121.9(9) . .
C55 C42 N2 119.1(9) . .
C46 C42 N2 118.2(9) . .
O17 C43 O13 130.8(11) . .
O17 C43 C53 114.0(11) . .
O13 C43 C53 115.2(11) . .
C48 C44 C60 120.7(11) . .
C48 C44 C59 121.7(11) . .
C60 C44 C59 117.2(11) . .
O18 C45 O23 129.7(10) . .
O18 C45 C40 114.8(9) . .
O23 C45 C40 115.4(11) . .
C64 C46 C42 114.7(10) . .
C70 C47 C67 117.7(14) . .
C70 C47 C68 125.2(15) . .
C67 C47 C68 116.7(14) . .
C44 C48 C65 119.9(11) . .
O15 C49 O14 126.8(13) . .
O15 C49 C52 115.7(12) . .
O14 C49 C52 117.1(11) . .
N2 C50 C39 132.3(13) . .
N2 C50 C69 106.1(12) . .
C39 C50 C69 120.5(12) . .
O20 C51 O16 128.4(14) . .
O20 C51 C54 116.9(15) . .
O16 C51 C54 112.3(16) . .
C71 C52 C55 116.6(11) . .
C71 C52 C49 120.3(11) . .
C55 C52 C49 123.1(10) . .
C56 C53 C38 124.6(11) . .
C56 C53 C43 123.4(12) . .
C38 C53 C43 111.9(11) . .
C37 C54 C56 120.9(12) . .
C37 C54 C51 116.7(12) . .
C56 C54 C51 121.8(12) . .
C42 C55 C52 119.3(10) . .
C53 C56 C54 117.2(11) . .
C39 C57 C59 124.7(12) . .
C41 C58 C72 122.8(11) . .
C41 C58 N2 135.9(11) . .
C72 C58 N2 101.2(9) . .
C62 C59 C44 128.6(12) . .
C62 C59 C57 116.1(10) . .
C44 C59 C57 115.3(12) . .
C40 C60 C44 121.7(11) . .
C40 C61 C65 117.9(11) . .
C59 C62 C69 123.4(11) . .
O24 C63 O21 129.5(10) . .
O24 C63 C64 125.5(12) . .
O21 C63 C64 104.9(11) . .
C71 C64 C46 121.4(11) . .
C71 C64 C63 130.2(10) . .
C46 C64 C63 108.2(11) . .
C61 C65 C48 119.0(10) . .
C61 C65 C66 122.4(11) . .
C48 C65 C66 118.1(10) . .
O19 C66 O22 127.7(11) . .
O19 C66 C65 116.4(10) . .
O22 C66 C65 115.6(10) . .
C41 C67 C47 126.0(18) . .
C37 C68 C38 123.1(11) . .
C37 C68 C47 122.6(11) . .
C38 C68 C47 114.1(10) . .
C62 C69 C72 135.3(11) . .
C62 C69 C50 120.4(11) . .
C72 C69 C50 104.2(10) . .
C47 C70 C72 117.3(13) . .
C52 C71 C64 123.8(12) . .
C58 C72 C70 121.4(11) . .
C58 C72 C69 110.5(10) . .
C70 C72 C69 128.0(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O12 1.927(7) 4_655
Cu1 O12 1.927(7) .
Cu1 O18 1.956(7) .
Cu1 O18 1.956(7) 4_655
Cu1 O31 2.195(13) .
Cu1 Cu2 2.697(2) .
Cu2 O3 1.980(7) 4_655
Cu2 O3 1.980(7) .
Cu2 O23 1.984(7) .
Cu2 O23 1.984(7) 4_655
Cu2 O32 2.127(11) .
Cu3 O9 1.893(7) 6_554
Cu3 O9 1.893(7) 7_554
Cu3 O10 1.998(8) .
Cu3 O10 1.998(8) 4_655
Cu3 O26 2.150(12) .
Cu3 Cu4 2.673(3) .
Cu4 O11 1.898(7) 6_554
Cu4 O11 1.898(7) 7_554
Cu4 O8 1.976(8) .
Cu4 O8 1.976(8) 4_655
Cu4 O27 2.261(13) .
Cu5 O2 1.947(9) .
Cu5 O2 1.947(9) 4
Cu5 O17 2.010(9) 7_454
Cu5 O17 2.010(9) 6_554
Cu5 O36 2.177(12) .
Cu5 Cu6 2.653(3) .
Cu6 O5 1.965(8) .
Cu6 O5 1.965(8) 4
Cu6 O13 2.020(8) 7_454
Cu6 O13 2.020(8) 6_554
Cu6 O29 2.282(15) .
Cu7 O1 1.937(9) 2_665
Cu7 O1 1.937(9) 3_565
Cu7 O15 2.054(8) 4_655
Cu7 O15 2.054(8) .
Cu7 O33 2.101(10) .
Cu7 Cu8 2.651(3) .
Cu8 O4 2.008(10) 2_665
Cu8 O4 2.008(10) 3_565
Cu8 O14 2.009(8) 4_655
Cu8 O14 2.009(8) .
Cu8 O25 2.153(13) .
Cu9 O16 1.945(8) .
Cu9 O16 1.945(8) 4
Cu9 O7 2.011(9) 1_556
Cu9 O7 2.011(9) 4_556
Cu9 O35 2.051(15) .
Cu9 Cu10 2.614(3) .
Cu10 O20 1.920(9) 4
Cu10 O20 1.920(9) .
Cu10 O6 2.059(9) 1_556
Cu10 O6 2.059(9) 4_556
Cu10 O34 2.167(13) .
Cu11 O21 1.920(7) 2_564
Cu11 O21 1.920(7) 3_564
Cu11 O22 1.964(7) .
Cu11 O22 1.964(7) 4
Cu11 O28 2.274(12) .
Cu11 Cu12 2.658(2) .
Cu12 O24 1.887(8) 2_564
Cu12 O24 1.887(8) 3_564
Cu12 O19 2.023(8) .
Cu12 O19 2.023(8) 4
Cu12 O30 2.242(12) .
O1 C7 1.226(13) .
O1 Cu7 1.937(9) 2_664
O2 C10 1.234(14) .
O3 C14 1.204(13) .
O4 C7 1.230(14) .
O4 Cu8 2.008(10) 2_664
O5 C10 1.161(13) .
O6 C30 1.318(14) .
O6 Cu10 2.059(9) 1_554
O7 C30 1.167(13) .
O7 Cu9 2.011(9) 1_554
O8 C26 1.269(12) .
O9 C27 1.268(12) .
O9 Cu3 1.893(7) 6
O10 C26 1.297(13) .
O11 C27 1.263(12) .
O11 Cu4 1.898(7) 6
O12 C14 1.262(13) .
O13 C43 1.249(15) .
O13 Cu6 2.020(8) 6
O14 C49 1.275(14) .
O15 C49 1.235(14) .
O16 C51 1.29(2) .
O17 C43 1.223(15) .
O17 Cu5 2.010(9) 6
O18 C45 1.251(14) .
O19 C66 1.263(13) .
O20 C51 1.26(2) .
O21 C63 1.399(16) .
O21 Cu11 1.920(7) 2_565
O22 C66 1.301(13) .
O23 C45 1.266(12) .
O24 C63 1.082(15) .
O24 Cu12 1.887(8) 2_565
N1 C33 1.22(2) .
N1 C5 1.42(2) .
N1 C16 1.459(17) .
N2 C50 1.250(17) .
N2 C42 1.504(14) .
N2 C58 1.525(14) .
C1 C2 1.27(2) .
C1 C33 1.55(3) .
C2 C9 1.378(18) .
C3 C22 1.423(15) .
C3 C32 1.503(18) .
C4 C11 1.372(15) .
C4 C36 1.397(17) .
C4 C10 1.624(16) .
C5 C12 1.326(18) .
C5 C11 1.470(19) .
C6 C13 1.333(16) .
C6 C18 1.415(16) .
C6 C34 1.544(14) .
C7 C24 1.548(16) .
C8 C19 1.260(18) .
C8 C16 1.48(2) .
C9 C32 1.35(2) .
C9 C29 1.44(2) .
C12 C23 1.310(15) .
C13 C17 1.464(16) .
C14 C21 1.505(15) .
C15 C24 1.367(15) .
C15 C32 1.456(19) .
C16 C31 1.301(18) .
C17 C20 1.315(16) .
C17 C27 1.554(14) .
C18 C21 1.408(15) .
C19 C34 1.219(17) .
C20 C21 1.409(16) .
C22 C28 1.234(15) .
C22 C30 1.534(9) .
C23 C36 1.436(17) .
C23 C26 1.455(14) .
C24 C28 1.536(17) .
C25 C31 1.45(3) .
C25 C34 1.48(2) .
C29 C35 1.42(3) .
C31 C35 1.28(3) .
C33 C35 1.54(2) .
C37 C68 1.313(17) .
C37 C54 1.370(17) .
C38 C68 1.421(16) .
C38 C53 1.482(16) .
C39 C57 1.39(2) .
C39 C50 1.43(2) .
C40 C60 1.317(15) .
C40 C61 1.389(17) .
C40 C45 1.569(15) .
C41 C67 1.33(2) .
C41 C58 1.385(18) .
C42 C55 1.317(16) .
C42 C46 1.432(16) .
C43 C53 1.583(16) .
C44 C48 1.326(17) .
C44 C60 1.352(17) .
C44 C59 1.514(9) .
C46 C64 1.387(14) .
C47 C70 1.321(19) .
C47 C67 1.50(3) .
C47 C68 1.591(17) .
C48 C65 1.400(16) .
C49 C52 1.519(18) .
C50 C69 1.537(18) .
C51 C54 1.624(19) .
C52 C71 1.303(16) .
C52 C55 1.483(15) .
C53 C56 1.178(16) .
C54 C56 1.545(16) .
C57 C59 1.584(17) .
C58 C72 1.408(16) .
C59 C62 1.327(19) .
C61 C65 1.393(16) .
C62 C69 1.361(16) .
C63 C64 1.579(15) .
C64 C71 1.372(17) .
C65 C66 1.475(15) .
C69 C72 1.502(17) .
C70 C72 1.443(18) .
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 -0.085 0.004 -0.007 17006 3764 ' '
