#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/44/1514409.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_1514409
loop_
_publ_author_name
'Dau, Phuong V.'
'Kim, Min'
'Cohen, Seth M.'
_publ_section_title
;
 Site-selective cyclometalation of a metal--organic framework
;
_journal_issue                   2
_journal_name_full               'Chemical Science'
_journal_page_first              601
_journal_paper_doi               10.1039/c2sc21289g
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         'C26 H8 N10 O8 Rh Zn2'
_chemical_formula_sum            'C26 H8 N10 O8 Rh Zn2'
_chemical_formula_weight         822.07
_chemical_name_common            DMOF-1-dcppy(Rh)
_chemical_name_systematic
;
?
;
_space_group_IT_number           123
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4 2'
_symmetry_space_group_name_H-M   'P 4/m m m'
_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            1
_cell_length_a                   15.093(6)
_cell_length_b                   15.093(6)
_cell_length_c                   9.620(4)
_cell_measurement_reflns_used    2072
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      23.21
_cell_measurement_theta_min      2.51
_cell_volume                     2191.4(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0583
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7597
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.91
_exptl_absorpt_coefficient_mu    0.752
_exptl_absorpt_correction_T_max  0.8833
_exptl_absorpt_correction_T_min  0.8571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    0.623
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             403
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_platon_squeeze_details
;
;
_refine_diff_density_max         1.218
_refine_diff_density_min         -0.641
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       'not measured'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     53
_refine_ls_number_reflns         1221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0908
_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)+(0.1967P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2529
_refine_ls_wR_factor_ref         0.2620
_reflns_number_gt                984
_reflns_number_total             1221
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc21289g.txt
_cod_data_source_block           DMOF-1-dcppy(Rh)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/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 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2191.5(15)
_cod_original_sg_symbol_H-M      'P4/ m m m'
_cod_database_code               1514409
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z'
'y, -x, z'
'x, -y, -z'
'-x, y, -z'
'-x, -y, z'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'y, -x, -z'
'-y, x, -z'
'-x, y, z'
'x, -y, z'
'x, y, -z'
'-y, -x, z'
'y, x, 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
N1 N 0.5000 0.5000 0.1319(9) 0.0346(19) Uani 1 8 d S
O1 O 0.5000 0.3681(3) 0.3863(5) 0.0736(16) Uani 1 2 d S
C1 C 0.5000 0.3326(6) 0.5000 0.058(2) Uani 1 4 d S
C2 C 0.5000 0.2318(7) 0.5000 0.100(5) Uani 1 4 d S
C4 C 0.5000 0.0491(7) 0.5000 0.107(5) Uani 1 4 d S
N2 N 0.5000 0.0932(6) 0.3790(9) 0.175(6) Uani 1 2 d S
C3 C 0.5000 0.1846(6) 0.3814(10) 0.170(8) Uani 1 2 d S
H3 H 0.5000 0.2150 0.2972 0.204 Uiso 1 2 calc SR
Rh1 Rh 0.5000 0.0000 0.2374(8) 0.357(11) Uani 0.24 4 d SP
C5 C 0.5000 0.4113(11) 0.0817(19) 0.082(9) Uani 0.38 2 d SP
C6 C 0.4377(12) 0.4377(12) 0.069(3) 0.083(7) Uani 0.38 2 d SP
Zn1 Zn 0.5000 0.5000 0.34791(12) 0.0371(6) Uani 1 8 d S
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'
Rh Rh -1.1178 0.9187 '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
C5 N1 C5 83.4(5) . 2_655
C5 N1 C5 140.3(16) . 13_565
C5 N1 C5 83.4(5) 2_655 13_565
C5 N1 C5 83.4(5) . 3_565
C5 N1 C5 140.3(16) 2_655 3_565
C5 N1 C5 83.4(5) 13_565 3_565
C5 N1 C6 117.8(9) . 6_665
C5 N1 C6 41.8(2) 2_655 6_665
C5 N1 C6 41.8(2) 13_565 6_665
C5 N1 C6 117.8(9) 3_565 6_665
C5 N1 C6 41.8(2) . 2_655
C5 N1 C6 41.8(2) 2_655 2_655
C5 N1 C6 117.8(9) 13_565 2_655
C5 N1 C6 117.8(9) 3_565 2_655
C6 N1 C6 80.2(9) 6_665 2_655
C5 N1 C6 117.8(9) . 3_565
C5 N1 C6 117.8(9) 2_655 3_565
C5 N1 C6 41.8(2) 13_565 3_565
C5 N1 C6 41.8(2) 3_565 3_565
C6 N1 C6 80.2(9) 6_665 3_565
C6 N1 C6 131(2) 2_655 3_565
C5 N1 C6 41.8(2) . .
C5 N1 C6 117.8(9) 2_655 .
C5 N1 C6 117.8(9) 13_565 .
C5 N1 C6 41.8(2) 3_565 .
C6 N1 C6 131(2) 6_665 .
C6 N1 C6 80.2(9) 2_655 .
C6 N1 C6 80.2(9) 3_565 .
C5 N1 Zn1 109.8(8) . .
C5 N1 Zn1 109.8(8) 2_655 .
C5 N1 Zn1 109.8(8) 13_565 .
C5 N1 Zn1 109.8(8) 3_565 .
C6 N1 Zn1 114.3(12) 6_665 .
C6 N1 Zn1 114.3(12) 2_655 .
C6 N1 Zn1 114.3(12) 3_565 .
C6 N1 Zn1 114.3(12) . .
C1 O1 Zn1 126.6(5) . .
O1 C1 O1 127.7(8) 5_656 .
O1 C1 C2 116.1(4) 5_656 .
O1 C1 C2 116.1(4) . .
C3 C2 C3 116.1(11) . 5_656
C3 C2 C1 122.0(5) . .
C3 C2 C1 122.0(5) 5_656 .
N2 C4 N2 120.4(11) 5_656 .
N2 C4 C4 119.8(6) 5_656 9_656
N2 C4 C4 119.8(6) . 9_656
C4 N2 C3 118.9(9) . .
C4 N2 Rh1 104.3(7) . .
C3 N2 Rh1 136.9(8) . .
C2 C3 N2 122.9(9) . .
C2 C3 H3 118.5 . .
N2 C3 H3 118.5 . .
N2 Rh1 N2 91.9(7) 13 .
C6 C5 C6 132(4) 2_655 .
C6 C5 N1 71.0(17) 2_655 .
C6 C5 N1 71.0(17) . .
C6 C5 C5 83(2) 2_655 5_655
C6 C5 C5 83(2) . 5_655
N1 C5 C5 109.8(8) . 5_655
C6 C5 C6 48(2) 2_655 11_655
C6 C5 C6 108(3) . 11_655
N1 C5 C6 93.8(12) . 11_655
C5 C5 C6 35.1(5) 5_655 11_655
C6 C5 C6 108(3) 2_655 14
C6 C5 C6 48(2) . 14
N1 C5 C6 93.8(12) . 14
C5 C5 C6 35.1(5) 5_655 14
C6 C5 C6 63.9(13) 11_655 14
C6 C5 C5 22.9(17) 2_655 2_655
C6 C5 C5 111.9(18) . 2_655
N1 C5 C5 48.3(3) . 2_655
C5 C5 C5 90.001(3) 5_655 2_655
C6 C5 C5 57.8(6) 11_655 2_655
C6 C5 C5 102.4(10) 14 2_655
C6 C5 C5 111.9(18) 2_655 3_565
C6 C5 C5 22.9(17) . 3_565
N1 C5 C5 48.3(3) . 3_565
C5 C5 C5 90.001(1) 5_655 3_565
C6 C5 C5 102.4(10) 11_655 3_565
C6 C5 C5 57.8(6) 14 3_565
C5 C5 C5 90.001(1) 2_655 3_565
C5 C6 C5 134(3) . 3_565
C5 C6 C6 97(2) . 14
C5 C6 C6 97(2) 3_565 14
C5 C6 N1 67.2(17) . .
C5 C6 N1 67.2(17) 3_565 .
C6 C6 N1 114.3(12) 14 .
C5 C6 C5 62(2) . 5_655
C5 C6 C5 120(3) 3_565 5_655
C6 C6 C5 35.1(5) 14 5_655
N1 C6 C5 98.1(15) . 5_655
C5 C6 C5 120(3) . 10_565
C5 C6 C5 62(2) 3_565 10_565
C6 C6 C5 35.1(5) 14 10_565
N1 C6 C5 98.1(15) . 10_565
C5 C6 C5 64.4(12) 5_655 10_565
C5 C6 C6 23.8(19) . 2_655
C5 C6 C6 112.8(18) 3_565 2_655
C6 C6 C6 90.000(8) 14 2_655
N1 C6 C6 49.9(5) . 2_655
C5 C6 C6 58.1(7) 5_655 2_655
C5 C6 C6 103.0(10) 10_565 2_655
C5 C6 C6 112.8(18) . 3_565
C5 C6 C6 23.8(19) 3_565 3_565
C6 C6 C6 90.000(1) 14 3_565
N1 C6 C6 49.9(5) . 3_565
C5 C6 C6 103.0(10) 5_655 3_565
C5 C6 C6 58.1(7) 10_565 3_565
C6 C6 C6 90.000(3) 2_655 3_565
O1 Zn1 O1 88.09(5) . 2_655
O1 Zn1 O1 159.0(3) . 13_565
O1 Zn1 O1 88.10(5) 2_655 13_565
O1 Zn1 O1 88.09(5) . 3_565
O1 Zn1 O1 159.0(3) 2_655 3_565
O1 Zn1 O1 88.09(5) 13_565 3_565
O1 Zn1 N1 100.51(15) . .
O1 Zn1 N1 100.51(15) 2_655 .
O1 Zn1 N1 100.51(15) 13_565 .
O1 Zn1 N1 100.51(15) 3_565 .
O1 Zn1 Zn1 79.49(15) . 9_666
O1 Zn1 Zn1 79.49(15) 2_655 9_666
O1 Zn1 Zn1 79.49(15) 13_565 9_666
O1 Zn1 Zn1 79.49(15) 3_565 9_666
N1 Zn1 Zn1 180.0 . 9_666
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N1 C5 1.423(17) .
N1 C5 1.423(17) 2_655
N1 C5 1.423(17) 13_565
N1 C5 1.423(17) 3_565
N1 C6 1.46(2) 6_665
N1 C6 1.46(2) 2_655
N1 C6 1.46(2) 3_565
N1 C6 1.46(2) .
N1 Zn1 2.078(9) .
O1 C1 1.219(6) .
O1 Zn1 2.024(5) .
C1 O1 1.219(6) 5_656
C1 C2 1.520(12) .
C2 C3 1.345(10) .
C2 C3 1.345(10) 5_656
C4 N2 1.341(10) 5_656
C4 N2 1.341(10) .
C4 C4 1.48(2) 9_656
N2 C3 1.380(12) .
N2 Rh1 1.958(11) .
C3 H3 0.9300 .
Rh1 N2 1.958(11) 13
C5 C6 1.028(9) 2_655
C5 C6 1.028(9) .
C5 C5 1.57(4) 5_655
C5 C6 1.78(2) 11_655
C5 C6 1.78(2) 14
C5 C5 1.89(2) 2_655
C5 C5 1.89(2) 3_565
C6 C5 1.028(9) 3_565
C6 C6 1.34(5) 14
C6 C5 1.78(2) 5_655
C6 C5 1.78(2) 10_565
C6 C6 1.88(4) 2_655
C6 C6 1.88(4) 3_565
Zn1 O1 2.024(5) 2_655
Zn1 O1 2.024(5) 13_565
Zn1 O1 2.024(5) 3_565
Zn1 Zn1 2.926(3) 9_666
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
Zn1 O1 C1 O1 0.000(1) . 5_656
Zn1 O1 C1 C2 180.000(1) . .
O1 C1 C2 C3 180.000(2) 5_656 .
O1 C1 C2 C3 0.000(2) . .
O1 C1 C2 C3 0.000(2) 5_656 5_656
O1 C1 C2 C3 180.000(2) . 5_656
N2 C4 N2 C3 0.000(2) 5_656 .
C4 C4 N2 C3 180.000(2) 9_656 .
N2 C4 N2 Rh1 180.0 5_656 .
C4 C4 N2 Rh1 0.000(1) 9_656 .
C3 C2 C3 N2 0.000(2) 5_656 .
C1 C2 C3 N2 180.000(1) . .
C4 N2 C3 C2 0.000(2) . .
Rh1 N2 C3 C2 180.000(1) . .
C4 N2 Rh1 N2 0.000(1) . 13
C3 N2 Rh1 N2 180.000(1) . 13
C5 N1 C5 C6 4(3) 2_655 2_655
C5 N1 C5 C6 75(2) 13_565 2_655
C5 N1 C5 C6 146.6(18) 3_565 2_655
C6 N1 C5 C6 28.6(15) 6_665 2_655
C6 N1 C5 C6 122(3) 3_565 2_655
C6 N1 C5 C6 151(4) . 2_655
Zn1 N1 C5 C6 -105(2) . 2_655
C5 N1 C5 C6 -146.6(18) 2_655 .
C5 N1 C5 C6 -75(2) 13_565 .
C5 N1 C5 C6 -4(3) 3_565 .
C6 N1 C5 C6 -122(3) 6_665 .
C6 N1 C5 C6 -151(4) 2_655 .
C6 N1 C5 C6 -28.6(15) 3_565 .
Zn1 N1 C5 C6 105(2) . .
C5 N1 C5 C5 -71.3(7) 2_655 5_655
C5 N1 C5 C5 0.000(5) 13_565 5_655
C5 N1 C5 C5 71.3(7) 3_565 5_655
C6 N1 C5 C5 -46.8(10) 6_665 5_655
C6 N1 C5 C5 -75(2) 2_655 5_655
C6 N1 C5 C5 46.8(10) 3_565 5_655
C6 N1 C5 C5 75(2) . 5_655
Zn1 N1 C5 C5 180.000(1) . 5_655
C5 N1 C5 C6 -39.2(11) 2_655 11_655
C5 N1 C5 C6 32.0(7) 13_565 11_655
C5 N1 C5 C6 103.3(8) 3_565 11_655
C6 N1 C5 C6 -14.8(13) 6_665 11_655
C6 N1 C5 C6 -43(2) 2_655 11_655
C6 N1 C5 C6 78.8(12) 3_565 11_655
C6 N1 C5 C6 107(2) . 11_655
Zn1 N1 C5 C6 -148.0(7) . 11_655
C5 N1 C5 C6 -103.3(8) 2_655 14
C5 N1 C5 C6 -32.0(7) 13_565 14
C5 N1 C5 C6 39.2(11) 3_565 14
C6 N1 C5 C6 -78.8(12) 6_665 14
C6 N1 C5 C6 -107(2) 2_655 14
C6 N1 C5 C6 14.8(13) 3_565 14
C6 N1 C5 C6 43(2) . 14
Zn1 N1 C5 C6 148.0(7) . 14
C5 N1 C5 C5 71.3(7) 13_565 2_655
C5 N1 C5 C5 142.5(13) 3_565 2_655
C6 N1 C5 C5 24.5(11) 6_665 2_655
C6 N1 C5 C5 -4(3) 2_655 2_655
C6 N1 C5 C5 118.0(13) 3_565 2_655
C6 N1 C5 C5 146.6(18) . 2_655
Zn1 N1 C5 C5 -108.7(7) . 2_655
C5 N1 C5 C5 -142.5(13) 2_655 3_565
C5 N1 C5 C5 -71.3(7) 13_565 3_565
C6 N1 C5 C5 -118.0(13) 6_665 3_565
C6 N1 C5 C5 -146.6(18) 2_655 3_565
C6 N1 C5 C5 -24.5(11) 3_565 3_565
C6 N1 C5 C5 4(3) . 3_565
Zn1 N1 C5 C5 108.7(7) . 3_565
C6 C5 C6 C5 -31(9) 2_655 3_565
N1 C5 C6 C5 8(5) . 3_565
C5 C5 C6 C5 -106(5) 5_655 3_565
C6 C5 C6 C5 -80(5) 11_655 3_565
C6 C5 C6 C5 -106(5) 14 3_565
C5 C5 C6 C5 -18(6) 2_655 3_565
C6 C5 C6 C6 75(5) 2_655 14
N1 C5 C6 C6 113.6(8) . 14
C5 C5 C6 C6 -0.001(3) 5_655 14
C6 C5 C6 C6 25.7(14) 11_655 14
C5 C5 C6 C6 87.3(8) 2_655 14
C5 C5 C6 C6 106(5) 3_565 14
C6 C5 C6 N1 -39(5) 2_655 .
C5 C5 C6 N1 -113.6(8) 5_655 .
C6 C5 C6 N1 -88.0(12) 11_655 .
C6 C5 C6 N1 -113.6(8) 14 .
C5 C5 C6 N1 -26.3(12) 2_655 .
C5 C5 C6 N1 -8(5) 3_565 .
C6 C5 C6 C5 75(5) 2_655 5_655
N1 C5 C6 C5 113.6(8) . 5_655
C6 C5 C6 C5 25.7(14) 11_655 5_655
C6 C5 C6 C5 0.001(3) 14 5_655
C5 C5 C6 C5 87.3(8) 2_655 5_655
C5 C5 C6 C5 106(5) 3_565 5_655
C6 C5 C6 C5 47(6) 2_655 10_565
N1 C5 C6 C5 86.1(19) . 10_565
C5 C5 C6 C5 -27.6(16) 5_655 10_565
C6 C5 C6 C5 -2(3) 11_655 10_565
C6 C5 C6 C5 -27.6(16) 14 10_565
C5 C5 C6 C5 60(2) 2_655 10_565
C5 C5 C6 C5 78(5) 3_565 10_565
N1 C5 C6 C6 39(5) . 2_655
C5 C5 C6 C6 -75(5) 5_655 2_655
C6 C5 C6 C6 -49(4) 11_655 2_655
C6 C5 C6 C6 -75(5) 14 2_655
C5 C5 C6 C6 12(4) 2_655 2_655
C5 C5 C6 C6 31(9) 3_565 2_655
C6 C5 C6 C6 -18(5) 2_655 3_565
N1 C5 C6 C6 20.9(9) . 3_565
C5 C5 C6 C6 -92.8(9) 5_655 3_565
C6 C5 C6 C6 -67.1(15) 11_655 3_565
C6 C5 C6 C6 -92.8(9) 14 3_565
C5 C5 C6 C6 -5.4(17) 2_655 3_565
C5 C5 C6 C6 13(4) 3_565 3_565
C5 N1 C6 C5 38(2) 2_655 .
C5 N1 C6 C5 136(2) 13_565 .
C5 N1 C6 C5 174(4) 3_565 .
C6 N1 C6 C5 87.0(19) 6_665 .
C6 N1 C6 C5 19(3) 2_655 .
C6 N1 C6 C5 154.6(13) 3_565 .
Zn1 N1 C6 C5 -93.0(19) . .
C5 N1 C6 C5 -174(4) . 3_565
C5 N1 C6 C5 -136(2) 2_655 3_565
C5 N1 C6 C5 -38(2) 13_565 3_565
C6 N1 C6 C5 -87.0(19) 6_665 3_565
C6 N1 C6 C5 -154.6(13) 2_655 3_565
C6 N1 C6 C5 -19(3) 3_565 3_565
Zn1 N1 C6 C5 93.0(19) . 3_565
C5 N1 C6 C6 -87.0(19) . 14
C5 N1 C6 C6 -48.8(8) 2_655 14
C5 N1 C6 C6 48.8(8) 13_565 14
C5 N1 C6 C6 87.0(19) 3_565 14
C6 N1 C6 C6 0.000(5) 6_665 14
C6 N1 C6 C6 -67.6(9) 2_655 14
C6 N1 C6 C6 67.6(9) 3_565 14
Zn1 N1 C6 C6 180.000(2) . 14
C5 N1 C6 C5 -54.4(16) . 5_655
C5 N1 C6 C5 -16.2(13) 2_655 5_655
C5 N1 C6 C5 81.3(8) 13_565 5_655
C5 N1 C6 C5 120(2) 3_565 5_655
C6 N1 C6 C5 32.5(7) 6_665 5_655
C6 N1 C6 C5 -35.1(16) 2_655 5_655
C6 N1 C6 C5 100.2(7) 3_565 5_655
Zn1 N1 C6 C5 -147.5(7) . 5_655
C5 N1 C6 C5 -120(2) . 10_565
C5 N1 C6 C5 -81.3(8) 2_655 10_565
C5 N1 C6 C5 16.2(13) 13_565 10_565
C5 N1 C6 C5 54.4(16) 3_565 10_565
C6 N1 C6 C5 -32.5(7) 6_665 10_565
C6 N1 C6 C5 -100.2(7) 2_655 10_565
C6 N1 C6 C5 35.1(16) 3_565 10_565
Zn1 N1 C6 C5 147.5(7) . 10_565
C5 N1 C6 C6 -19(3) . 2_655
C5 N1 C6 C6 18.9(8) 2_655 2_655
C5 N1 C6 C6 116.4(15) 13_565 2_655
C5 N1 C6 C6 154.6(13) 3_565 2_655
C6 N1 C6 C6 67.6(9) 6_665 2_655
C6 N1 C6 C6 135.3(19) 3_565 2_655
Zn1 N1 C6 C6 -112.4(9) . 2_655
C5 N1 C6 C6 -154.6(13) . 3_565
C5 N1 C6 C6 -116.4(15) 2_655 3_565
C5 N1 C6 C6 -18.9(8) 13_565 3_565
C5 N1 C6 C6 19(3) 3_565 3_565
C6 N1 C6 C6 -67.6(9) 6_665 3_565
C6 N1 C6 C6 -135.3(19) 2_655 3_565
Zn1 N1 C6 C6 112.4(9) . 3_565
C1 O1 Zn1 O1 79.67(14) . 2_655
C1 O1 Zn1 O1 -0.001(3) . 13_565
C1 O1 Zn1 O1 -79.67(14) . 3_565
C1 O1 Zn1 N1 180.000(1) . .
C1 O1 Zn1 Zn1 0.000(1) . 9_666
C5 N1 Zn1 O1 0.000(1) . .
C5 N1 Zn1 O1 -90.0 2_655 .
C5 N1 Zn1 O1 180.000(1) 13_565 .
C5 N1 Zn1 O1 90.0 3_565 .
C6 N1 Zn1 O1 -135.0 6_665 .
C6 N1 Zn1 O1 -45.0 2_655 .
C6 N1 Zn1 O1 135.000(1) 3_565 .
C6 N1 Zn1 O1 45.0 . .
C5 N1 Zn1 O1 90.0 . 2_655
C5 N1 Zn1 O1 0.0 2_655 2_655
C5 N1 Zn1 O1 -90.000(1) 13_565 2_655
C5 N1 Zn1 O1 180.0 3_565 2_655
C6 N1 Zn1 O1 -45.0 6_665 2_655
C6 N1 Zn1 O1 45.0 2_655 2_655
C6 N1 Zn1 O1 -135.000(1) 3_565 2_655
C6 N1 Zn1 O1 135.0 . 2_655
C5 N1 Zn1 O1 180.000(1) . 13_565
C5 N1 Zn1 O1 90.0 2_655 13_565
C5 N1 Zn1 O1 0.000(2) 13_565 13_565
C5 N1 Zn1 O1 -90.0 3_565 13_565
C6 N1 Zn1 O1 45.000(1) 6_665 13_565
C6 N1 Zn1 O1 135.000(1) 2_655 13_565
C6 N1 Zn1 O1 -45.000(1) 3_565 13_565
C6 N1 Zn1 O1 -135.0 . 13_565
C5 N1 Zn1 O1 -90.000(1) . 3_565
C5 N1 Zn1 O1 180.0 2_655 3_565
C5 N1 Zn1 O1 90.000(1) 13_565 3_565
C5 N1 Zn1 O1 0.0 3_565 3_565
C6 N1 Zn1 O1 135.0 6_665 3_565
C6 N1 Zn1 O1 -135.0 2_655 3_565
C6 N1 Zn1 O1 45.0 3_565 3_565
C6 N1 Zn1 O1 -45.0 . 3_565
C5 N1 Zn1 Zn1 -88(100) . 9_666
C5 N1 Zn1 Zn1 -178(100) 2_655 9_666
C5 N1 Zn1 Zn1 92(61) 13_565 9_666
C5 N1 Zn1 Zn1 2(61) 3_565 9_666
C6 N1 Zn1 Zn1 137(61) 6_665 9_666
C6 N1 Zn1 Zn1 -133(100) 2_655 9_666
C6 N1 Zn1 Zn1 47(61) 3_565 9_666
C6 N1 Zn1 Zn1 -43(61) . 9_666
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 -0.001 -0.001 -0.026 1491 262 ' '
