#------------------------------------------------------------------------------
#$Date: 2019-11-23 06:17:03 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232310 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/74/4347413.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_4347413
loop_
_publ_author_name
'Fu, Hong-Ru'
'Zhang, Jian'
_publ_section_title
;
 Selective Sorption of Light Hydrocarbons on a Family of Metal-Organic
 Frameworks with Different Imidazolate Pillars.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3928
_journal_page_last               3932
_journal_paper_doi               10.1021/acs.inorgchem.6b00136
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         '2(C16.50 H7 N1.70 O3 Zn)'
_chemical_formula_sum            'C33 H14 N3.41 O6 Zn2'
_chemical_formula_weight         684.97
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;   
2015-12-06 deposited with the CCDC.
2015-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.0192(12)
_cell_length_b                   27.7960(17)
_cell_length_c                   9.3238(4)
_cell_measurement_reflns_used    2756
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.8510
_cell_measurement_theta_min      3.3190
_cell_volume                     4410.8(5)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_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      100(2)
_diffrn_detector_area_resol_mean none
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'multiwire proportional'
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            7298
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.122
_exptl_absorpt_correction_T_max  0.845
_exptl_absorpt_correction_T_min  0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1375
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         1.320
_refine_diff_density_min         -1.458
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2154
_refine_ls_number_restraints     573
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0977
_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)+(0.2000P)²+16.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2907
_refine_ls_wR_factor_ref         0.3052
_reflns_number_gt                1591
_reflns_number_total             2157
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00136_si_002.cif
_cod_data_source_block           1-mim
_cod_original_sg_symbol_H-M      cmcm
_cod_database_code               4347413
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'
'-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
Zn1 Zn 1.0000 -0.20193(3) 1.07129(7) 0.0567(3) Uani 1 2 d SU
C2 C 1.0000 -0.1981(4) 0.7500 0.068(2) Uani 1 4 d SU
C12 C 0.5000 -0.0973(4) 1.2500 0.0538(18) Uani 1 4 d SU
C14 C 0.5000 0.0025(3) 1.2500 0.0484(16) Uani 1 4 d SU
C16 C 0.5000 0.0806(3) 1.1231(7) 0.0606(15) Uani 1 2 d SU
H16 H 0.5000 0.0640 1.0365 0.073 Uiso 1 2 calc SR
C11 C 0.5704(4) -0.0727(2) 1.2500 0.0534(13) Uani 1 2 d SU
C15 C 0.5000 0.0557(3) 1.2500 0.0457(17) Uani 1 4 d SU
C19 C 0.5000 0.2098(3) 1.2500 0.0513(19) Uani 1 4 d SU
C13 C 0.5716(4) -0.0227(3) 1.2500 0.0526(13) Uani 1 2 d SU
O2 O 0.5118(5) 0.23014(19) 1.1340(6) 0.0591(18) Uani 0.50 1 d PU
C18 C 0.5000 0.1561(3) 1.2500 0.0484(18) Uani 1 4 d SU
C10 C 0.6470(4) -0.0982(3) 1.2500 0.0622(14) Uani 1 2 d SDU
C5 C 0.7930(5) -0.1440(3) 1.2500 0.0710(17) Uani 1 2 d SU
C4 C 0.8708(5) -0.1679(3) 1.2500 0.0742(17) Uani 1 2 d SU
C17 C 0.5000 0.1303(2) 1.1238(8) 0.0607(15) Uani 1 2 d SU
H17 H 0.5000 0.1468 1.0369 0.073 Uiso 1 2 calc SR
O1 O 0.9033(3) -0.1755(2) 1.1318(5) 0.1027(13) Uani 1 1 d U
N1 N 1.0000 -0.2115(4) 0.8711(10) 0.108(2) Uani 1 2 d SU
C9 C 0.7006(7) -0.0910(4) 1.1297(12) 0.0691(18) Uani 0.50 1 d PU
H9 H 0.6880 -0.0693 1.0572 0.083 Uiso 0.50 1 calc PR
C8 C 0.7700(7) -0.1166(4) 1.1245(13) 0.0737(19) Uani 0.50 1 d PU
H8 H 0.8012 -0.1162 1.0427 0.088 Uiso 0.50 1 calc PR
C6 C 0.7402(6) -0.1525(4) 1.1575(12) 0.076(2) Uani 0.50 1 d PDU
H6 H 0.7499 -0.1763 1.0897 0.091 Uiso 0.50 1 calc PR
N3 N 0.6431(8) 0.0041(5) 1.2500 0.082(3) Uani 0.564(18) 2 d SPU
N2 N 0.5000 -0.1415(12) 1.2500 0.066(5) Uani 0.28(2) 4 d SPU
C3 C 0.9439(13) -0.1477(8) 0.7500 0.093(3) Uani 0.50 2 d SPU
C1 C 0.9326(10) -0.2547(6) 0.8232(14) 0.096(3) Uani 0.50 1 d PU
H1 H 0.9027 -0.2739 0.8839 0.115 Uiso 0.50 1 calc PR
C7 C 0.6710(4) -0.1292(3) 1.1514(8) 0.0999(16) Uani 1 1 d DU
H7 H 0.6382 -0.1352 1.0737 0.120 Uiso 0.50 1 calc PR
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'
Zn Zn 0.2839 1.4301 '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
N1 Zn1 O1 110.52(19) . .
N1 Zn1 O1 110.52(19) . 12_755
O1 Zn1 O1 121.3(3) . 12_755
N1 Zn1 O2 99.0(3) . 16_645
O1 Zn1 O2 101.2(3) . 16_645
O1 Zn1 O2 111.7(3) 12_755 16_645
N1 Zn1 O2 99.0(3) . 5_545
O1 Zn1 O2 111.7(3) . 5_545
O1 Zn1 O2 101.2(3) 12_755 5_545
O2 Zn1 O2 11.6(5) 16_645 5_545
C2 C2 C2 0(10) 12_755 10_557
C2 C2 C2 0(10) 12_755 3_756
C2 C2 C2 0(10) 10_557 3_756
C2 C2 N1 0(10) 12_755 .
C2 C2 N1 0(10) 10_557 .
C2 C2 N1 0(10) 3_756 .
C2 C2 N1 0(10) 12_755 10_557
C2 C2 N1 0(10) 10_557 10_557
C2 C2 N1 0(10) 3_756 10_557
N1 C2 N1 143.4(15) . 10_557
C2 C2 C3 0(10) 12_755 12_755
C2 C2 C3 0(10) 10_557 12_755
C2 C2 C3 0(10) 3_756 12_755
N1 C2 C3 105.0(6) . 12_755
N1 C2 C3 105.0(6) 10_557 12_755
C2 C2 C3 0(10) 12_755 3_756
C2 C2 C3 0(10) 10_557 3_756
C2 C2 C3 0(10) 3_756 3_756
N1 C2 C3 105.0(6) . 3_756
N1 C2 C3 105.0(6) 10_557 3_756
C3 C2 C3 0.0(14) 12_755 3_756
C2 C2 C3 0(10) 12_755 .
C2 C2 C3 0(10) 10_557 .
C2 C2 C3 0(10) 3_756 .
N1 C2 C3 105.0(6) . .
N1 C2 C3 105.0(6) 10_557 .
C3 C2 C3 68.6(16) 12_755 .
C3 C2 C3 68.6(16) 3_756 .
N2 C12 C11 119.8(5) . .
N2 C12 C11 119.8(5) . 3_657
C11 C12 C11 120.5(9) . 3_657
C13 C14 C13 120.2(9) 3_657 .
C13 C14 C15 119.9(4) 3_657 .
C13 C14 C15 119.9(4) . .
C15 C16 C17 120.1(7) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C12 C11 C13 120.6(7) . .
C12 C11 C10 121.7(7) . .
C13 C11 C10 117.7(6) . .
C16 C15 C16 119.3(9) 10_558 .
C16 C15 C14 120.4(4) 10_558 .
C16 C15 C14 120.4(4) . .
O2 C19 O2 18.8(9) 10_558 3_657
O2 C19 O2 125.6(9) 10_558 12_655
O2 C19 O2 122.0(9) 3_657 12_655
O2 C19 O2 122.0(9) 10_558 .
O2 C19 O2 125.6(9) 3_657 .
O2 C19 O2 18.8(9) 12_655 .
O2 C19 C18 117.2(5) 10_558 .
O2 C19 C18 117.2(5) 3_657 .
O2 C19 C18 117.2(5) 12_655 .
O2 C19 C18 117.2(5) . .
C11 C13 C14 119.0(7) . .
C11 C13 N3 122.3(8) . .
C14 C13 N3 118.7(8) . .
O2 O2 C19 80.6(4) 12_655 .
O2 O2 Zn1 84.2(3) 12_655 5_455
C19 O2 Zn1 132.4(5) . 5_455
C17 C18 C17 117.2(9) . 10_558
C17 C18 C19 121.4(4) . .
C17 C18 C19 121.4(4) 10_558 .
C7 C10 C7 87.9(8) . 10_558
C7 C10 C9 50.5(6) . .
C7 C10 C9 115.5(8) 10_558 .
C7 C10 C9 115.5(8) . 10_558
C7 C10 C9 50.5(6) 10_558 10_558
C9 C10 C9 100.5(10) . 10_558
C7 C10 C11 125.6(5) . .
C7 C10 C11 125.6(5) 10_558 .
C9 C10 C11 118.9(6) . .
C9 C10 C11 118.9(6) 10_558 .
C6 C5 C6 85.7(12) . 10_558
C6 C5 C8 117.0(9) . 10_558
C6 C5 C8 50.0(7) 10_558 10_558
C6 C5 C8 50.0(7) . .
C6 C5 C8 117.0(9) 10_558 .
C8 C5 C8 107.5(11) 10_558 .
C6 C5 C4 123.4(7) . .
C6 C5 C4 123.4(7) 10_558 .
C8 C5 C4 118.5(6) 10_558 .
C8 C5 C4 118.5(6) . .
O1 C4 O1 123.5(8) . 10_558
O1 C4 C5 118.1(4) . .
O1 C4 C5 118.1(4) 10_558 .
C18 C17 C16 121.6(7) . .
C18 C17 H17 119.2 . .
C16 C17 H17 119.2 . .
C4 O1 Zn1 135.6(5) . .
C2 N1 C2 0.0(11) 12_755 10_557
C2 N1 C2 0.0(11) 12_755 .
C2 N1 C2 0.0(11) 10_557 .
C2 N1 C2 0.0(11) 12_755 3_756
C2 N1 C2 0.0(11) 10_557 3_756
C2 N1 C2 0.0(11) . 3_756
C2 N1 C1 88.4(8) 12_755 12_755
C2 N1 C1 88.4(8) 10_557 12_755
C2 N1 C1 88.4(8) . 12_755
C2 N1 C1 88.4(8) 3_756 12_755
C2 N1 C1 88.4(8) 12_755 .
C2 N1 C1 88.4(8) 10_557 .
C2 N1 C1 88.4(8) . .
C2 N1 C1 88.4(8) 3_756 .
C1 N1 C1 83.6(11) 12_755 .
C2 N1 Zn1 153.6(10) 12_755 .
C2 N1 Zn1 153.6(10) 10_557 .
C2 N1 Zn1 153.6(10) . .
C2 N1 Zn1 153.6(10) 3_756 .
C1 N1 Zn1 110.8(6) 12_755 .
C1 N1 Zn1 110.8(6) . .
C8 C9 C10 119.4(10) . .
C8 C9 H9 120.3 . .
C10 C9 H9 120.3 . .
C9 C8 C5 118.3(10) . .
C9 C8 H8 120.8 . .
C5 C8 H8 120.8 . .
C5 C6 C7 124.1(10) . .
C5 C6 H6 118.0 . .
C7 C6 H6 118.0 . .
C2 C3 C2 0.0(5) 12_755 .
C2 C3 C2 0.0(5) 12_755 3_756
C2 C3 C2 0.0(5) . 3_756
C2 C3 C2 0.0(5) 12_755 10_557
C2 C3 C2 0.0(5) . 10_557
C2 C3 C2 0.0(5) 3_756 10_557
C1 C1 N1 105.1(6) 10_557 .
C1 C1 H1 127.5 10_557 .
N1 C1 H1 127.5 . .
C10 C7 C6 123.6(8) . .
C10 C7 H7 118.2 . .
C6 C7 H7 118.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N1 1.885(10) .
Zn1 O1 1.888(5) .
Zn1 O1 1.888(5) 12_755
Zn1 O2 1.987(5) 16_645
Zn1 O2 1.987(5) 5_545
C2 C2 0.0000 12_755
C2 C2 0.0000 10_557
C2 C2 0.0000 3_756
C2 N1 1.189(10) .
C2 N1 1.189(10) 10_557
C2 C3 1.69(2) 12_755
C2 C3 1.69(2) 3_756
C2 C3 1.69(2) .
C12 N2 1.23(4) .
C12 C11 1.380(9) .
C12 C11 1.380(9) 3_657
C14 C13 1.406(8) 3_657
C14 C13 1.406(8) .
C14 C15 1.479(13) .
C16 C15 1.371(8) .
C16 C17 1.382(10) .
C16 H16 0.9300 .
C11 C13 1.389(10) .
C11 C10 1.484(10) .
C15 C16 1.371(8) 10_558
C19 O2 1.237(7) 10_558
C19 O2 1.237(7) 3_657
C19 O2 1.237(7) 12_655
C19 O2 1.237(7) .
C19 C18 1.492(13) .
C13 N3 1.426(15) .
O2 O2 0.403(19) 12_655
O2 Zn1 1.987(5) 5_455
C18 C17 1.378(9) .
C18 C17 1.378(9) 10_558
C10 C7 1.325(8) .
C10 C7 1.325(8) 10_558
C10 C9 1.460(12) .
C10 C9 1.460(12) 10_558
C5 C6 1.267(13) .
C5 C6 1.267(13) 10_558
C5 C8 1.451(13) 10_558
C5 C8 1.451(13) .
C5 C4 1.481(12) .
C4 O1 1.251(6) .
C4 O1 1.251(6) 10_558
C17 H17 0.9300 .
N1 C2 1.189(10) 12_755
N1 C2 1.189(10) 10_557
N1 C2 1.189(10) 3_756
N1 C1 1.720(17) 12_755
N1 C1 1.720(17) .
C9 C8 1.380(16) .
C9 H9 0.9300 .
C8 H8 0.9300 .
C6 C7 1.345(11) .
C6 H6 0.9300 .
C3 C2 1.69(2) 12_755
C3 C2 1.69(2) 3_756
C3 C2 1.69(2) 10_557
C1 C1 1.36(3) 10_557
C1 H1 0.9300 .
C7 H7 0.9300 .
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
N2 C12 C11 C13 180.0 . .
C11 C12 C11 C13 0.0 3_657 .
N2 C12 C11 C10 0.0 . .
C11 C12 C11 C10 180.0 3_657 .
C17 C16 C15 C16 0.000(1) . 10_558
C17 C16 C15 C14 180.000(2) . .
C13 C14 C15 C16 90.000(2) 3_657 10_558
C13 C14 C15 C16 -90.000(2) . 10_558
C13 C14 C15 C16 -90.000(2) 3_657 .
C13 C14 C15 C16 90.000(2) . .
C12 C11 C13 C14 0.0 . .
C10 C11 C13 C14 180.0 . .
C12 C11 C13 N3 180.0 . .
C10 C11 C13 N3 0.0 . .
C13 C14 C13 C11 0.0 3_657 .
C15 C14 C13 C11 180.0 . .
C13 C14 C13 N3 180.0 3_657 .
C15 C14 C13 N3 0.0 . .
O2 C19 O2 O2 -107.3(8) 10_558 12_655
O2 C19 O2 O2 -85.1(2) 3_657 12_655
C18 C19 O2 O2 94.9(2) . 12_655
O2 C19 O2 Zn1 -34.2(15) 10_558 5_455
O2 C19 O2 Zn1 -12.0(5) 3_657 5_455
O2 C19 O2 Zn1 73.1(8) 12_655 5_455
C18 C19 O2 Zn1 168.0(5) . 5_455
O2 C19 C18 C17 -169.4(5) 10_558 .
O2 C19 C18 C17 169.4(5) 3_657 .
O2 C19 C18 C17 10.6(5) 12_655 .
O2 C19 C18 C17 -10.6(5) . .
O2 C19 C18 C17 10.6(5) 10_558 10_558
O2 C19 C18 C17 -10.6(5) 3_657 10_558
O2 C19 C18 C17 -169.4(5) 12_655 10_558
O2 C19 C18 C17 169.4(5) . 10_558
C12 C11 C10 C7 58.6(7) . .
C13 C11 C10 C7 -121.4(7) . .
C12 C11 C10 C7 -58.6(7) . 10_558
C13 C11 C10 C7 121.4(7) . 10_558
C12 C11 C10 C9 118.7(7) . .
C13 C11 C10 C9 -61.3(7) . .
C12 C11 C10 C9 -118.7(7) . 10_558
C13 C11 C10 C9 61.3(7) . 10_558
C6 C5 C4 O1 38.5(14) . .
C6 C5 C4 O1 147.6(10) 10_558 .
C8 C5 C4 O1 -153.5(9) 10_558 .
C8 C5 C4 O1 -20.4(13) . .
C6 C5 C4 O1 -147.6(10) . 10_558
C6 C5 C4 O1 -38.5(14) 10_558 10_558
C8 C5 C4 O1 20.4(13) 10_558 10_558
C8 C5 C4 O1 153.5(9) . 10_558
C17 C18 C17 C16 0.000(3) 10_558 .
C19 C18 C17 C16 180.000(2) . .
C15 C16 C17 C18 0.000(3) . .
O1 C4 O1 Zn1 4.3(16) 10_558 .
C5 C4 O1 Zn1 177.8(6) . .
N1 Zn1 O1 C4 170.0(9) . .
O1 Zn1 O1 C4 -58.3(10) 12_755 .
O2 Zn1 O1 C4 65.8(9) 16_645 .
O2 Zn1 O1 C4 60.7(9) 5_545 .
C2 C2 N1 C2 0.00(3) 10_557 12_755
C2 C2 N1 C2 0.00(3) 3_756 12_755
N1 C2 N1 C2 0(100) 10_557 12_755
C3 C2 N1 C2 0(74) 12_755 12_755
C3 C2 N1 C2 0(74) 3_756 12_755
C3 C2 N1 C2 0(100) . 12_755
C2 C2 N1 C2 0.00(3) 12_755 10_557
C2 C2 N1 C2 0.00(3) 3_756 10_557
N1 C2 N1 C2 0(100) 10_557 10_557
C3 C2 N1 C2 0(74) 12_755 10_557
C3 C2 N1 C2 0(74) 3_756 10_557
C3 C2 N1 C2 0(100) . 10_557
C2 C2 N1 C2 0.00(3) 12_755 3_756
C2 C2 N1 C2 0.00(3) 10_557 3_756
N1 C2 N1 C2 0(100) 10_557 3_756
C3 C2 N1 C2 0(74) 12_755 3_756
C3 C2 N1 C2 0(74) 3_756 3_756
C3 C2 N1 C2 0(100) . 3_756
C2 C2 N1 C1 0.000(19) 12_755 12_755
C2 C2 N1 C1 0.000(19) 10_557 12_755
C2 C2 N1 C1 0.000(19) 3_756 12_755
N1 C2 N1 C1 41.8(6) 10_557 12_755
C3 C2 N1 C1 -102.5(11) 12_755 12_755
C3 C2 N1 C1 -102.5(11) 3_756 12_755
C3 C2 N1 C1 -173.9(10) . 12_755
C2 C2 N1 C1 0.00(4) 12_755 .
C2 C2 N1 C1 0.00(4) 10_557 .
C2 C2 N1 C1 0.00(4) 3_756 .
N1 C2 N1 C1 -41.8(6) 10_557 .
C3 C2 N1 C1 173.9(10) 12_755 .
C3 C2 N1 C1 173.9(10) 3_756 .
C3 C2 N1 C1 102.5(11) . .
C2 C2 N1 Zn1 0.00(3) 12_755 .
C2 C2 N1 Zn1 0.00(3) 10_557 .
C2 C2 N1 Zn1 0.00(3) 3_756 .
N1 C2 N1 Zn1 180.0 10_557 .
C3 C2 N1 Zn1 35.7(9) 12_755 .
C3 C2 N1 Zn1 35.7(9) 3_756 .
C3 C2 N1 Zn1 -35.7(9) . .
O1 Zn1 N1 C2 68.5(2) . 12_755
O1 Zn1 N1 C2 -68.5(2) 12_755 12_755
O2 Zn1 N1 C2 174.1(3) 16_645 12_755
O2 Zn1 N1 C2 -174.1(3) 5_545 12_755
O1 Zn1 N1 C2 68.5(2) . 10_557
O1 Zn1 N1 C2 -68.5(2) 12_755 10_557
O2 Zn1 N1 C2 174.1(3) 16_645 10_557
O2 Zn1 N1 C2 -174.1(3) 5_545 10_557
O1 Zn1 N1 C2 68.5(2) . .
O1 Zn1 N1 C2 -68.5(2) 12_755 .
O2 Zn1 N1 C2 174.1(3) 16_645 .
O2 Zn1 N1 C2 -174.1(3) 5_545 .
O1 Zn1 N1 C2 68.5(2) . 3_756
O1 Zn1 N1 C2 -68.5(2) 12_755 3_756
O2 Zn1 N1 C2 174.1(3) 16_645 3_756
O2 Zn1 N1 C2 -174.1(3) 5_545 3_756
O1 Zn1 N1 C1 -157.0(6) . 12_755
O1 Zn1 N1 C1 66.0(7) 12_755 12_755
O2 Zn1 N1 C1 -51.4(7) 16_645 12_755
O2 Zn1 N1 C1 -39.6(7) 5_545 12_755
O1 Zn1 N1 C1 -66.0(7) . .
O1 Zn1 N1 C1 157.0(6) 12_755 .
O2 Zn1 N1 C1 39.6(7) 16_645 .
O2 Zn1 N1 C1 51.4(7) 5_545 .
C7 C10 C9 C8 -62.4(11) . .
C7 C10 C9 C8 1.1(15) 10_558 .
C9 C10 C9 C8 52.2(15) 10_558 .
C11 C10 C9 C8 -176.4(9) . .
C10 C9 C8 C5 -9.7(17) . .
C6 C5 C8 C9 74.3(12) . .
C6 C5 C8 C9 16.8(16) 10_558 .
C8 C5 C8 C9 -36.7(17) 10_558 .
C4 C5 C8 C9 -174.5(10) . .
C6 C5 C6 C7 56.1(16) 10_558 .
C8 C5 C6 C7 15.6(17) 10_558 .
C8 C5 C6 C7 -75.0(13) . .
C4 C5 C6 C7 -176.2(9) . .
C2 C2 C3 C2 0.0 10_557 12_755
C2 C2 C3 C2 0.0 3_756 12_755
N1 C2 C3 C2 0(100) . 12_755
N1 C2 C3 C2 0(100) 10_557 12_755
C3 C2 C3 C2 0.0 12_755 12_755
C3 C2 C3 C2 0.0 3_756 12_755
C2 C2 C3 C2 0.0 12_755 3_756
C2 C2 C3 C2 0.0 10_557 3_756
N1 C2 C3 C2 0(100) . 3_756
N1 C2 C3 C2 0(100) 10_557 3_756
C3 C2 C3 C2 0.0 12_755 3_756
C3 C2 C3 C2 0.0 3_756 3_756
C2 C2 C3 C2 0.0 12_755 10_557
C2 C2 C3 C2 0.0 3_756 10_557
N1 C2 C3 C2 0(100) . 10_557
N1 C2 C3 C2 0(100) 10_557 10_557
C3 C2 C3 C2 0.0 12_755 10_557
C3 C2 C3 C2 0.0 3_756 10_557
C2 N1 C1 C1 12.5(5) 12_755 10_557
C2 N1 C1 C1 12.5(5) 10_557 10_557
C2 N1 C1 C1 12.5(5) . 10_557
C2 N1 C1 C1 12.5(5) 3_756 10_557
C1 N1 C1 C1 -76.1(6) 12_755 10_557
Zn1 N1 C1 C1 174.0(3) . 10_557
C7 C10 C7 C6 -44.6(13) 10_558 .
C9 C10 C7 C6 81.4(11) . .
C9 C10 C7 C6 -1.0(14) 10_558 .
C11 C10 C7 C6 -178.3(9) . .
C5 C6 C7 C10 -7.1(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
1 -0.005 -0.011 -0.022 1711.1 469.1
