#------------------------------------------------------------------------------
#$Date: 2017-04-27 04:46:59 +0300 (Thu, 27 Apr 2017) $
#$Revision: 195796 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/81/7228115.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_7228115
loop_
_publ_author_name
'Liu, Zhen'
'Lv, Lingzhi'
'He, Yabing'
'Feng, YunLong'
_publ_section_title
;
 An Anionic Metal-Organic Framework Constructed from a
 Triazole-Functionalized Diisophthalate Featuring Hierarchical Cages for
 Selective Adsorptive C2H2/CH4 and CO2/CH4 Separation
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE00661F
_journal_year                    2017
_chemical_formula_sum            'C117 H178 Cu6 N30 O50'
_chemical_formula_weight         3186.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           128
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2n'
_symmetry_space_group_name_H-M   'P 4/m n c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-04-05 deposited with the CCDC.
2017-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.9768(15)
_cell_length_b                   26.9768(15)
_cell_length_c                   39.206(3)
_cell_measurement_reflns_used    196752
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      0.997
_cell_volume                     28532(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       '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  0.1509
_diffrn_reflns_av_sigmaI/netI    0.0854
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            196752
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_T_max  0.9004
_exptl_absorpt_correction_T_min  0.7858
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13309
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.11
_platon_squeeze_details          ' ?'
_refine_diff_density_max         1.800
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         16651
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.1119
_refine_ls_R_factor_gt           0.0576
_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)+(0.0684P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1583
_reflns_number_gt                10387
_reflns_number_total             16651
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00661f2.cif
_cod_data_source_block           dpf
_cod_original_sg_symbol_H-M      P4/mnc
_cod_database_code               7228115
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x-1/2, y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'x-1/2, -y-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.126502(15) 0.247486(15) 0.302124(11) 0.02836(12) Uani 1 1 d .
Cu2 Cu 0.093322(15) 0.184066(15) 0.349255(11) 0.02923(12) Uani 1 1 d .
Cu3 Cu -0.08516(2) 0.27342(2) 0.5000 0.03266(16) Uani 1 2 d SU
Cu4 Cu -0.11560(2) 0.36735(2) 0.5000 0.03190(16) Uani 1 2 d S
O1 O 0.15024(10) 0.18552(9) 0.28192(7) 0.0449(7) Uani 1 1 d .
O2 O 0.12634(10) 0.13275(9) 0.32270(6) 0.0470(7) Uani 1 1 d .
O3 O 0.18193(11) -0.03740(9) 0.31755(7) 0.0511(8) Uani 1 1 d U
O4 O 0.23647(10) -0.06240(9) 0.27835(7) 0.0437(7) Uani 1 1 d U
O5 O 0.33932(11) 0.15500(10) 0.03562(7) 0.0528(8) Uani 1 1 d DU
O6 O 0.36412(10) 0.23370(10) 0.03596(6) 0.0469(7) Uani 1 1 d DU
O7 O 0.30528(10) 0.34418(9) 0.12699(6) 0.0462(7) Uani 1 1 d .
O8 O 0.25408(10) 0.31516(9) 0.16705(7) 0.0441(7) Uani 1 1 d .
O9 O 0.06595(11) 0.24426(9) 0.36913(7) 0.0505(8) Uani 1 1 d .
O10 O 0.09383(10) 0.29808(9) 0.33050(7) 0.0436(7) Uani 1 1 d .
O11 O -0.03946(10) 0.29626(10) 0.46388(7) 0.0464(7) Uani 1 1 d .
O12 O -0.06528(11) 0.37521(10) 0.46488(7) 0.0574(8) Uani 1 1 d .
O13 O 0.15405(11) 0.30083(10) 0.26708(7) 0.0571(8) Uani 1 1 d .
O1W O 0.05317(16) 0.14002(12) 0.38670(8) 0.0988(14) Uani 1 1 d .
H1WA H 0.0438 0.1585 0.4031 0.119 Uiso 1 1 d R
H1WB H 0.0276 0.1271 0.3776 0.119 Uiso 1 1 d R
O2W O -0.0625(2) 0.19652(16) 0.5000 0.111(2) Uani 1 2 d S
H2WA H -0.0461 0.1910 0.5181 0.133 Uiso 1 1 d R
O3W O -0.1392(2) 0.44277(18) 0.5000 0.107(2) Uani 1 2 d SU
H3WA H -0.1329 0.4576 0.5186 0.129 Uiso 1 1 d R
N1 N 0.24022(15) 0.13246(12) 0.18195(9) 0.0580(11) Uani 1 1 d .
H1A H 0.2338 0.1592 0.1930 0.070 Uiso 1 1 calc R
N2 N 0.2476(2) 0.05491(15) 0.16841(12) 0.118(2) Uani 1 1 d .
N3 N 0.2637(2) 0.08202(15) 0.14134(12) 0.120(2) Uani 1 1 d .
N4 N 0.0000 0.5000 0.38541(12) 0.0537(14) Uani 1 2 d S
H4B H 0.0000 0.5000 0.4073 0.064 Uiso 1 2 calc SR
N5 N 0.0041(2) 0.47471(13) 0.33285(9) 0.0851(15) Uani 1 1 d .
C1 C 0.17200(14) 0.10209(13) 0.27623(10) 0.0404(10) Uani 1 1 d .
C2 C 0.17558(15) 0.05541(14) 0.29058(10) 0.0428(10) Uani 1 1 d .
H2A H 0.1615 0.0492 0.3118 0.051 Uiso 1 1 calc R
C3 C 0.20049(15) 0.01748(13) 0.27314(10) 0.0394(9) Uani 1 1 d .
C5 C 0.21537(18) 0.07353(14) 0.22646(10) 0.0528(12) Uani 1 1 d .
C4 C 0.19232(17) 0.11043(15) 0.24435(11) 0.0519(12) Uani 1 1 d .
H4A H 0.1903 0.1419 0.2348 0.062 Uiso 1 1 calc R
C6 C 0.22013(17) 0.02635(15) 0.24136(10) 0.0527(12) Uani 1 1 d .
H6A H 0.2365 0.0012 0.2297 0.063 Uiso 1 1 calc R
C7 C 0.2340(2) 0.08637(15) 0.19265(12) 0.0647(15) Uani 1 1 d .
C8 C 0.2583(2) 0.12907(16) 0.15075(12) 0.0698(16) Uani 1 1 d .
C9 C 0.31181(15) 0.20639(15) 0.07987(10) 0.0453(10) Uani 1 1 d .
C10 C 0.30659(14) 0.25359(14) 0.09344(9) 0.0402(9) Uani 1 1 d .
H10A H 0.3186 0.2809 0.0815 0.048 Uiso 1 1 calc R
C11 C 0.28330(15) 0.26018(13) 0.12500(9) 0.0389(9) Uani 1 1 d .
C12 C 0.26675(17) 0.21878(14) 0.14286(10) 0.0517(12) Uani 1 1 d .
H12A H 0.2513 0.2231 0.1639 0.062 Uiso 1 1 calc R
C13 C 0.27282(19) 0.17157(15) 0.13008(11) 0.0586(13) Uani 1 1 d .
C14 C 0.29476(18) 0.16513(16) 0.09807(11) 0.0573(13) Uani 1 1 d .
H14A H 0.2980 0.1335 0.0889 0.069 Uiso 1 1 calc R
C15 C 0.14714(14) 0.14310(14) 0.29538(10) 0.0372(9) Uani 1 1 d .
C16 C 0.20709(15) -0.03169(13) 0.29096(10) 0.0383(9) Uani 1 1 d .
C17 C 0.34058(15) 0.19794(14) 0.04762(9) 0.0403(10) Uani 1 1 d D
C18 C 0.28031(14) 0.31039(13) 0.14096(10) 0.0357(9) Uani 1 1 d .
C19 C 0.04130(14) 0.32673(13) 0.37456(10) 0.0388(9) Uani 1 1 d .
C20 C 0.01666(14) 0.31556(14) 0.40464(10) 0.0419(10) Uani 1 1 d .
H20A H 0.0186 0.2837 0.4136 0.050 Uiso 1 1 calc R
C21 C -0.01109(15) 0.35167(15) 0.42174(10) 0.0432(10) Uani 1 1 d .
C22 C -0.01290(16) 0.39920(15) 0.40812(10) 0.0482(11) Uani 1 1 d .
H22A H -0.0302 0.4240 0.4196 0.058 Uiso 1 1 calc R
C23 C 0.01052(16) 0.41000(14) 0.37789(11) 0.0467(10) Uani 1 1 d .
C24 C 0.03807(15) 0.37447(14) 0.36088(10) 0.0434(10) Uani 1 1 d .
H24A H 0.0542 0.3823 0.3406 0.052 Uiso 1 1 calc R
C25 C 0.00581(17) 0.46130(15) 0.36492(10) 0.0494(11) Uani 1 1 d .
C26 C 0.06946(14) 0.28683(14) 0.35636(10) 0.0379(9) Uani 1 1 d .
C27 C -0.04032(15) 0.33945(15) 0.45278(10) 0.0417(10) Uani 1 1 d .
C28 C 0.18927(16) 0.31073(16) 0.2500 0.0543(17) Uani 1 2 d S
H28A H 0.2136 0.2864 0.2500 0.065 Uiso 1 2 calc SR
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'
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'
O O 0.0106 0.0060 '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
O1 Cu1 O10 165.23(11) . .
O1 Cu1 O8 88.22(11) . 8
O10 Cu1 O8 91.47(12) . 8
O1 Cu1 O4 88.12(11) . 2
O10 Cu1 O4 88.81(11) . 2
O8 Cu1 O4 166.57(10) 8 2
O1 Cu1 O13 101.68(11) . .
O10 Cu1 O13 93.01(11) . .
O8 Cu1 O13 97.52(11) 8 .
O4 Cu1 O13 95.88(11) 2 .
O1 Cu1 Cu2 80.95(8) . .
O10 Cu1 Cu2 84.44(8) . .
O8 Cu1 Cu2 80.26(7) 8 .
O4 Cu1 Cu2 86.40(7) 2 .
O13 Cu1 Cu2 176.56(9) . .
O9 Cu2 O7 90.80(13) . 8
O9 Cu2 O2 168.62(11) . .
O7 Cu2 O2 87.97(12) 8 .
O9 Cu2 O3 89.22(13) . 2
O7 Cu2 O3 167.47(11) 8 2
O2 Cu2 O3 89.55(12) . 2
O9 Cu2 O1W 89.81(13) . .
O7 Cu2 O1W 100.88(13) 8 .
O2 Cu2 O1W 101.54(13) . .
O3 Cu2 O1W 91.65(13) 2 .
O9 Cu2 Cu1 82.52(8) . .
O7 Cu2 Cu1 86.92(8) 8 .
O2 Cu2 Cu1 86.11(8) . .
O3 Cu2 Cu1 80.66(8) 2 .
O1W Cu2 Cu1 169.17(12) . .
O6 Cu3 O6 91.17(17) 5_455 15_566
O6 Cu3 O11 167.06(11) 5_455 11_556
O6 Cu3 O11 87.18(12) 15_566 11_556
O6 Cu3 O11 87.18(12) 5_455 .
O6 Cu3 O11 167.06(11) 15_566 .
O11 Cu3 O11 91.55(17) 11_556 .
O6 Cu3 O2W 95.86(13) 5_455 .
O6 Cu3 O2W 95.86(13) 15_566 .
O11 Cu3 O2W 97.07(13) 11_556 .
O11 Cu3 O2W 97.07(13) . .
O6 Cu3 Cu4 83.05(8) 5_455 .
O6 Cu3 Cu4 83.05(8) 15_566 .
O11 Cu3 Cu4 84.01(8) 11_556 .
O11 Cu3 Cu4 84.01(8) . .
O2W Cu3 Cu4 178.43(15) . .
O12 Cu4 O12 90.13(19) 11_556 .
O12 Cu4 O5 167.73(12) 11_556 5_455
O12 Cu4 O5 87.81(13) . 5_455
O12 Cu4 O5 87.81(13) 11_556 15_566
O12 Cu4 O5 167.73(12) . 15_566
O5 Cu4 O5 91.64(18) 5_455 15_566
O12 Cu4 O3W 95.99(14) 11_556 .
O12 Cu4 O3W 95.99(14) . .
O5 Cu4 O3W 96.25(14) 5_455 .
O5 Cu4 O3W 96.25(14) 15_566 .
O12 Cu4 Cu3 83.60(8) 11_556 .
O12 Cu4 Cu3 83.60(8) . .
O5 Cu4 Cu3 84.15(8) 5_455 .
O5 Cu4 Cu3 84.15(8) 15_566 .
O3W Cu4 Cu3 179.42(17) . .
C15 O1 Cu1 125.7(2) . .
C15 O2 Cu2 120.5(2) . .
C16 O3 Cu2 127.4(2) . 4
C16 O4 Cu1 119.1(2) . 4
C17 O5 Cu4 122.6(3) . 5
C17 O6 Cu3 122.8(2) . 5
C18 O7 Cu2 119.8(2) . 8
C18 O8 Cu1 126.3(2) . 8
C26 O9 Cu2 125.1(2) . .
C26 O10 Cu1 121.8(2) . .
C27 O11 Cu3 122.1(2) . .
C27 O12 Cu4 123.5(3) . .
C28 O13 Cu1 142.5(3) . .
Cu2 O1W H1WA 109.7 . .
Cu2 O1W H1WB 110.2 . .
H1WA O1W H1WB 108.3 . .
Cu3 O2W H2WA 108.4 . .
Cu4 O3W H3WA 112.9 . .
C8 N1 C7 106.0(4) . .
C8 N1 H1A 127.0 . .
C7 N1 H1A 127.0 . .
C7 N2 N3 107.7(4) . .
C8 N3 N2 105.2(4) . .
C25 N4 C25 105.5(5) 3_565 .
C25 N4 H4B 127.3 3_565 .
C25 N4 H4B 127.3 . .
C25 N5 N5 106.2(2) . 3_565
C2 C1 C4 119.2(4) . .
C2 C1 C15 120.0(4) . .
C4 C1 C15 120.7(3) . .
C1 C2 C3 120.0(4) . .
C1 C2 H2A 120.0 . .
C3 C2 H2A 120.0 . .
C6 C3 C2 120.0(3) . .
C6 C3 C16 121.8(3) . .
C2 C3 C16 118.2(3) . .
C4 C5 C6 119.2(4) . .
C4 C5 C7 116.7(4) . .
C6 C5 C7 124.1(4) . .
C5 C4 C1 121.7(4) . .
C5 C4 H4A 119.2 . .
C1 C4 H4A 119.2 . .
C3 C6 C5 119.9(4) . .
C3 C6 H6A 120.1 . .
C5 C6 H6A 120.1 . .
N1 C7 N2 109.9(4) . .
N1 C7 C5 123.7(4) . .
N2 C7 C5 126.5(4) . .
N1 C8 N3 111.3(4) . .
N1 C8 C13 124.1(4) . .
N3 C8 C13 124.5(4) . .
C10 C9 C14 120.1(4) . .
C10 C9 C17 121.0(3) . .
C14 C9 C17 118.6(4) . .
C9 C10 C11 120.1(3) . .
C9 C10 H10A 120.0 . .
C11 C10 H10A 120.0 . .
C12 C11 C10 119.2(3) . .
C12 C11 C18 119.9(3) . .
C10 C11 C18 120.7(3) . .
C13 C12 C11 121.3(4) . .
C13 C12 H12A 119.3 . .
C11 C12 H12A 119.3 . .
C12 C13 C14 119.4(4) . .
C12 C13 C8 119.5(4) . .
C14 C13 C8 121.0(4) . .
C13 C14 C9 119.8(4) . .
C13 C14 H14A 120.1 . .
C9 C14 H14A 120.1 . .
O2 C15 O1 126.5(3) . .
O2 C15 C1 118.0(3) . .
O1 C15 C1 115.5(3) . .
O4 C16 O3 126.3(3) . .
O4 C16 C3 118.3(3) . .
O3 C16 C3 115.4(3) . .
O6 C17 O5 126.5(4) . .
O6 C17 C9 117.1(3) . .
O5 C17 C9 116.3(3) . .
O8 C18 O7 125.8(3) . .
O8 C18 C11 117.8(3) . .
O7 C18 C11 116.4(3) . .
C20 C19 C24 119.8(3) . .
C20 C19 C26 119.5(3) . .
C24 C19 C26 120.7(3) . .
C19 C20 C21 120.8(4) . .
C19 C20 H20A 119.6 . .
C21 C20 H20A 119.6 . .
C22 C21 C20 118.5(3) . .
C22 C21 C27 120.0(3) . .
C20 C21 C27 121.4(4) . .
C23 C22 C21 120.7(4) . .
C23 C22 H22A 119.6 . .
C21 C22 H22A 119.6 . .
C22 C23 C24 121.0(4) . .
C22 C23 C25 117.1(4) . .
C24 C23 C25 121.9(4) . .
C23 C24 C19 119.1(4) . .
C23 C24 H24A 120.4 . .
C19 C24 H24A 120.4 . .
N5 C25 N4 111.1(4) . .
N5 C25 C23 126.2(4) . .
N4 C25 C23 122.6(4) . .
O10 C26 O9 125.9(3) . .
O10 C26 C19 118.7(3) . .
O9 C26 C19 115.4(3) . .
O11 C27 O12 126.3(4) . .
O11 C27 C21 118.9(3) . .
O12 C27 C21 114.8(4) . .
O13 C28 O13 132.2(6) 8 .
O13 C28 H28A 113.9 8 .
O13 C28 H28A 113.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O1 1.957(2) .
Cu1 O10 1.969(2) .
Cu1 O8 1.985(3) 8
Cu1 O4 1.987(2) 2
Cu1 O13 2.124(3) .
Cu1 Cu2 2.6726(6) .
Cu2 O9 1.947(2) .
Cu2 O7 1.947(3) 8
Cu2 O2 1.948(3) .
Cu2 O3 1.955(3) 2
Cu2 O1W 2.177(3) .
Cu3 O6 1.974(3) 5_455
Cu3 O6 1.974(3) 15_566
Cu3 O11 1.976(3) 11_556
Cu3 O11 1.976(3) .
Cu3 O2W 2.162(4) .
Cu3 Cu4 2.6636(8) .
Cu4 O12 1.945(3) 11_556
Cu4 O12 1.945(3) .
Cu4 O5 1.948(3) 5_455
Cu4 O5 1.948(3) 15_566
Cu4 O3W 2.132(5) .
O1 C15 1.263(4) .
O2 C15 1.241(4) .
O3 C16 1.254(4) .
O3 Cu2 1.955(3) 4
O4 C16 1.248(4) .
O4 Cu1 1.987(2) 4
O5 C17 1.251(4) .
O5 Cu4 1.948(3) 5
O6 C17 1.242(4) .
O6 Cu3 1.974(3) 5
O7 C18 1.259(4) .
O7 Cu2 1.947(3) 8
O8 C18 1.250(4) .
O8 Cu1 1.985(3) 8
O9 C26 1.256(4) .
O10 C26 1.246(4) .
O11 C27 1.244(4) .
O12 C27 1.268(4) .
O13 C28 1.193(3) .
O1W H1WA 0.8503 .
O1W H1WB 0.8497 .
O2W H2WA 0.8501 .
O3W H3WA 0.8497 .
N1 C8 1.320(5) .
N1 C7 1.323(5) .
N1 H1A 0.8600 .
N2 C7 1.325(5) .
N2 N3 1.361(5) .
N3 C8 1.330(5) .
N4 C25 1.326(5) 3_565
N4 C25 1.326(5) .
N4 H4B 0.8600 .
N5 C25 1.309(5) .
N5 N5 1.382(7) 3_565
C1 C2 1.383(5) .
C1 C4 1.383(5) .
C1 C15 1.496(5) .
C2 C3 1.402(5) .
C2 H2A 0.9300 .
C3 C6 1.375(5) .
C3 C16 1.510(5) .
C5 C4 1.367(5) .
C5 C6 1.406(5) .
C5 C7 1.460(6) .
C4 H4A 0.9300 .
C6 H6A 0.9300 .
C8 C13 1.457(6) .
C9 C10 1.387(5) .
C9 C14 1.400(5) .
C9 C17 1.501(5) .
C10 C11 1.399(5) .
C10 H10A 0.9300 .
C11 C12 1.392(5) .
C11 C18 1.494(5) .
C12 C13 1.378(5) .
C12 H12A 0.9300 .
C13 C14 1.398(5) .
C14 H14A 0.9300 .
C19 C20 1.387(5) .
C19 C24 1.398(5) .
C19 C26 1.498(5) .
C20 C21 1.400(5) .
C20 H20A 0.9300 .
C21 C22 1.390(5) .
C21 C27 1.487(5) .
C22 C23 1.375(5) .
C22 H22A 0.9300 .
C23 C24 1.384(5) .
C23 C25 1.480(5) .
C24 H24A 0.9300 .
C28 O13 1.193(3) 8
C28 H28A 0.9300 .
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
1 -0.003 -0.014 -0.006 19200.3 -57.4
