#------------------------------------------------------------------------------
#$Date: 2016-03-22 22:09:21 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179033 $
#$URL: svn://www.crystallography.net/cod/cif/4/12/31/4123113.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_4123113
loop_
_publ_author_name
'Feng, Dawei'
'Gu, Zhi-Yuan'
'Chen, Ying-Pin'
'Park, Jihye'
'Wei, Zhangwen'
'Sun, Yujia'
'Bosch, Mathieu'
'Yuan, Shuai'
'Zhou, Hong-Cai'
_publ_section_title
;
 A Highly Stable Porphyrinic Zirconium Metal-Organic Frame-work with shp-a
 Topology.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              141212123922008
_journal_paper_doi               10.1021/ja510525s
_journal_year                    2014
_chemical_formula_moiety         'C144 H72 Cl3 Fe3 N12 O24 Zr6'
_chemical_formula_sum            'C144 H72 Cl3 Fe3 N12 O24 Zr6'
_chemical_formula_weight         3175.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           175
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6'
_symmetry_space_group_name_H-M   'P 6/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                120.00
_cell_formula_units_Z            1
_cell_length_a                   21.43(3)
_cell_length_b                   21.43(3)
_cell_length_c                   16.89(2)
_cell_measurement_reflns_used    117
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      10.9692
_cell_measurement_theta_min      2.1944
_cell_volume                     6717(15)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_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  0.1911
_diffrn_reflns_av_sigmaI/netI    0.1005
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            13030
_diffrn_reflns_theta_full        16.72
_diffrn_reflns_theta_max         16.72
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.447
_exptl_absorpt_correction_T_max  0.9780
_exptl_absorpt_correction_T_min  0.9159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            'Dark Brown'
_exptl_crystal_density_diffrn    0.785
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Spindle
_exptl_crystal_F_000             1581
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_platon_squeeze_details
;
;
_refine_diff_density_max         0.753
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1315
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.1922
_refine_ls_R_factor_gt           0.1331
_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)+(0.1800P)²+21.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3131
_refine_ls_wR_factor_ref         0.3473
_reflns_number_gt                703
_reflns_number_total             1315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja510525s_si_002.cif
_cod_data_source_block           p6m_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Hexagonal' changed to 'hexagonal'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/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 2935 2014-11-11 08:27:57Z 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_sg_symbol_H-M      P6/m
_cod_database_code               4123113
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x-y, x, z'
'-y, x-y, z'
'-x, -y, z'
'-x+y, -x, z'
'y, -x+y, z'
'-x, -y, -z'
'-x+y, -x, -z'
'y, -x+y, -z'
'x, y, -z'
'x-y, x, -z'
'-y, x-y, -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
Zr1 Zr 0.0665(3) 0.1342(3) 0.0000 0.0581(19) Uani 0.33 2 d SP
Zr2 Zr -0.0003(2) 0.0774(2) 0.1046(2) 0.0581(19) Uani 0.33 1 d P
O1 O -0.0016(13) 0.1832(7) 0.0759(10) 0.262(11) Uani 1 1 d D
O2 O 0.0772(9) 0.1751(8) 0.1376(12) 0.295(12) Uani 1 1 d D
N1 N 0.0000 0.5000 0.3867(15) 0.253(7) Uani 1 2 d S
N2 N 0.005(2) 0.4108(17) 0.5000 0.253(7) Uani 1 2 d S
C2 C -0.0026(19) 0.4471(14) 0.3236(10) 0.253(7) Uani 1 1 d D
C1 C -0.0019(17) 0.4675(8) 0.2476(10) 0.253(7) Uani 1 1 d D
H1A H -0.0037 0.4407 0.2019 0.304 Uiso 1 1 calc R
C3 C 0.0012(9) 0.3881(8) 0.3542(8) 0.253(7) Uani 1 1 d D
C4 C -0.0069(19) 0.3585(13) 0.4304(11) 0.253(7) Uani 1 1 d D
C5 C -0.0117(16) 0.2975(12) 0.45992(6) 0.258(16) Uani 1 1 d D
H5A H -0.0146 0.2595 0.4283 0.310 Uiso 1 1 calc R
C6 C 0.0115(6) 0.3460(6) 0.2899(7) 0.503(17) Uani 1 1 d D
C7 C -0.0481(5) 0.2886(8) 0.2545(10) 0.503(17) Uani 1 1 d D
H7A H -0.0952 0.2793 0.2669 0.603 Uiso 1 1 calc R
C8 C -0.0388(6) 0.2447(8) 0.2008(11) 0.503(17) Uani 1 1 d D
H8A H -0.0796 0.2055 0.1766 0.603 Uiso 1 1 calc R
C11 C 0.0804(5) 0.3595(8) 0.2715(12) 0.503(17) Uani 1 1 d D
H11A H 0.1212 0.3987 0.2957 0.603 Uiso 1 1 calc R
C12 C 0.0394(9) 0.2045(6) 0.1346(7) 0.503(17) Uani 1 1 d D
C9 C 0.0301(6) 0.2582(7) 0.1824(9) 0.503(17) Uani 1 1 d D
C10 C 0.0897(5) 0.3157(9) 0.2179(13) 0.503(17) Uani 1 1 d D
H10A H 0.1369 0.3249 0.2054 0.603 Uiso 1 1 calc R
Fe1 Fe 0.0000 0.5000 0.5000 0.343(9) Uani 1 4 d S
Cl4 Cl -0.145(3) 0.4253(16) 0.5000 0.343(9) Uani 0.50 2 d SP
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'
Fe Fe 0.3463 0.8444 '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'
Zr Zr -2.9673 0.5597 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
Zr2 Zr1 Zr2 105.7(3) . 10
Zr2 Zr1 Zr2 123.4(4) . 9
Zr2 Zr1 Zr2 44.02(17) 10 9
Zr2 Zr1 Zr2 44.02(17) . 6
Zr2 Zr1 Zr2 123.4(4) 10 6
Zr2 Zr1 Zr2 105.5(3) 9 6
Zr2 Zr1 O2 50.3(4) . .
Zr2 Zr1 O2 150.5(5) 10 .
Zr2 Zr1 O2 158.9(5) 9 .
Zr2 Zr1 O2 54.9(4) 6 .
Zr2 Zr1 O2 150.5(5) . 10
Zr2 Zr1 O2 50.3(4) 10 10
Zr2 Zr1 O2 54.9(4) 9 10
Zr2 Zr1 O2 158.9(5) 6 10
O2 Zr1 O2 142.5(8) . 10
Zr2 Zr1 Zr1 55.89(15) . 2
Zr2 Zr1 Zr1 55.89(15) 10 2
Zr2 Zr1 Zr1 95.05(15) 9 2
Zr2 Zr1 Zr1 95.05(15) 6 2
O2 Zr1 Zr1 94.7(4) . 2
O2 Zr1 Zr1 94.7(4) 10 2
Zr2 Zr1 Zr1 94.99(15) . 9
Zr2 Zr1 Zr1 94.99(15) 10 9
Zr2 Zr1 Zr1 55.78(15) 9 9
Zr2 Zr1 Zr1 55.78(15) 6 9
O2 Zr1 Zr1 103.2(4) . 9
O2 Zr1 Zr1 103.2(4) 10 9
Zr1 Zr1 Zr1 120.0 2 9
Zr2 Zr1 O1 58.4(4) . .
Zr2 Zr1 O1 106.5(5) 10 .
Zr2 Zr1 O1 150.4(5) 9 .
Zr2 Zr1 O1 93.6(4) 6 .
O2 Zr1 O1 48.8(3) . .
O2 Zr1 O1 107.6(6) 10 .
Zr1 Zr1 O1 60.3(5) 2 .
Zr1 Zr1 O1 149.2(4) 9 .
Zr2 Zr1 O1 106.5(5) . 10
Zr2 Zr1 O1 58.4(4) 10 10
Zr2 Zr1 O1 93.6(4) 9 10
Zr2 Zr1 O1 150.4(5) 6 10
O2 Zr1 O1 107.6(6) . 10
O2 Zr1 O1 48.8(3) 10 10
Zr1 Zr1 O1 60.3(5) 2 10
Zr1 Zr1 O1 149.2(4) 9 10
O1 Zr1 O1 60.9(7) . 10
Zr2 Zr1 O1 93.4(4) . 6
Zr2 Zr1 O1 150.6(6) 10 6
Zr2 Zr1 O1 106.7(6) 9 6
Zr2 Zr1 O1 58.5(4) 6 6
O2 Zr1 O1 58.0(6) . 6
O2 Zr1 O1 115.6(5) 10 6
Zr1 Zr1 O1 149.1(4) 2 6
Zr1 Zr1 O1 60.7(6) 9 6
O1 Zr1 O1 102.5(5) . 6
O1 Zr1 O1 137.1(5) 10 6
Zr2 Zr1 O1 150.6(6) . 9
Zr2 Zr1 O1 93.4(4) 10 9
Zr2 Zr1 O1 58.5(4) 9 9
Zr2 Zr1 O1 106.7(6) 6 9
O2 Zr1 O1 115.6(5) . 9
O2 Zr1 O1 58.0(6) 10 9
Zr1 Zr1 O1 149.1(4) 2 9
Zr1 Zr1 O1 60.7(6) 9 9
O1 Zr1 O1 137.1(5) . 9
O1 Zr1 O1 102.5(5) 10 9
O1 Zr1 O1 61.1(8) 6 9
Zr2 Zr2 Zr2 119.999(1) 6 2
Zr2 Zr2 O2 71.9(5) 6 .
Zr2 Zr2 O2 160.4(6) 2 .
Zr2 Zr2 O2 165.1(6) 6 2
Zr2 Zr2 O2 61.2(5) 2 2
O2 Zr2 O2 103.1(4) . 2
Zr2 Zr2 Zr1 68.1(2) 6 .
Zr2 Zr2 Zr1 126.69(16) 2 .
O2 Zr2 Zr1 71.1(6) . .
O2 Zr2 Zr1 124.4(6) 2 .
Zr2 Zr2 Zr1 126.76(17) 6 2
Zr2 Zr2 Zr1 67.9(2) 2 2
O2 Zr2 Zr1 119.3(6) . 2
O2 Zr2 Zr1 68.1(6) 2 2
Zr1 Zr2 Zr1 68.33(16) . 2
Zr2 Zr2 O1 119.7(7) 6 .
Zr2 Zr2 O1 118.9(6) 2 .
O2 Zr2 O1 56.3(4) . .
O2 Zr2 O1 64.8(8) 2 .
Zr1 Zr2 O1 67.6(6) . .
Zr1 Zr2 O1 67.3(4) 2 .
Zr2 Zr2 C12 101.8(5) 6 .
Zr2 Zr2 C12 136.6(4) 2 .
O2 Zr2 C12 30.26(19) . .
O2 Zr2 C12 75.4(3) 2 .
Zr1 Zr2 C12 77.7(3) . .
Zr1 Zr2 C12 97.3(4) 2 .
O1 Zr2 C12 30.04(13) . .
Zr2 Zr2 Zr2 30.0 6 5
Zr2 Zr2 Zr2 90.0 2 5
O2 Zr2 Zr2 100.7(5) . 5
O2 Zr2 Zr2 146.9(5) 2 5
Zr1 Zr2 Zr2 85.1(2) . 5
Zr1 Zr2 Zr2 118.28(18) 2 5
O1 Zr2 Zr2 148.3(7) . 5
C12 Zr2 Zr2 130.9(5) . 5
Zr2 Zr2 Zr2 90.0 6 3
Zr2 Zr2 Zr2 30.0 2 3
O2 Zr2 Zr2 155.3(5) . 3
O2 Zr2 Zr2 90.1(5) 2 3
Zr1 Zr2 Zr2 118.32(18) . 3
Zr1 Zr2 Zr2 84.9(2) 2 3
O1 Zr2 Zr2 147.5(6) . 3
C12 Zr2 Zr2 163.2(3) . 3
Zr2 Zr2 Zr2 60.0 5 3
Zr2 Zr2 Zr2 60.0 6 4
Zr2 Zr2 Zr2 60.0 2 4
O2 Zr2 Zr2 129.2(5) . 4
O2 Zr2 Zr2 119.0(5) 2 4
Zr1 Zr2 Zr2 103.0(2) . 4
Zr1 Zr2 Zr2 102.8(2) 2 4
O1 Zr2 Zr2 168.0(4) . 4
C12 Zr2 Zr2 158.6(5) . 4
Zr2 Zr2 Zr2 30.0 5 4
Zr2 Zr2 Zr2 30.0 3 4
Zr2 Zr2 Zr1 30.76(8) 6 9
Zr2 Zr2 Zr1 112.47(14) 2 9
O2 Zr2 Zr1 85.7(5) . 9
O2 Zr2 Zr1 164.0(5) 2 9
Zr1 Zr2 Zr1 45.57(13) . 9
Zr1 Zr2 Zr1 96.0(2) 2 9
O1 Zr2 Zr1 111.5(6) . 9
C12 Zr2 Zr1 109.4(4) . 9
Zr2 Zr2 Zr1 39.50(14) 5 9
Zr2 Zr2 Zr1 86.86(15) 3 9
Zr2 Zr2 Zr1 61.50(15) 4 9
C12 O1 Zr2 81.0(8) . .
C12 O1 Zr1 96.2(12) . .
Zr2 O1 Zr1 54.0(4) . .
C12 O1 Zr1 135.2(10) . 2
Zr2 O1 Zr1 54.2(3) . 2
Zr1 O1 Zr1 59.1(4) . 2
C12 O2 Zr2 96.3(8) . .
C12 O2 Zr2 142.2(10) . 6
Zr2 O2 Zr2 46.9(3) . 6
C12 O2 Zr1 100.1(10) . .
Zr2 O2 Zr1 58.7(4) . .
Zr2 O2 Zr1 57.0(4) 6 .
C2 N1 C2 92.1(18) 4_565 .
C2 N1 Fe1 134.0(9) 4_565 .
C2 N1 Fe1 133.9(9) . .
C4 N2 C4 98(2) . 10_556
C4 N2 Fe1 129.4(11) . .
C4 N2 Fe1 129.4(11) 10_556 .
C1 C2 C3 129.9(16) . .
C1 C2 N1 115.5(15) . .
C3 C2 N1 114.3(12) . .
C1 C1 C2 108.4(8) 4_565 .
C1 C1 H1A 125.8 4_565 .
C2 C1 H1A 125.8 . .
C2 C3 C4 133.8(14) . .
C2 C3 C6 111.7(14) . .
C4 C3 C6 114.4(15) . .
C5 C4 C3 134.8(17) . .
C5 C4 N2 109.0(16) . .
C3 C4 N2 115.3(15) . .
C5 C5 C4 111.6(8) 10_556 .
C5 C5 H5A 124.2 10_556 .
C4 C5 H5A 124.2 . .
C7 C6 C11 119.92(16) . .
C7 C6 C3 119.88(16) . .
C11 C6 C3 119.86(15) . .
C8 C7 C6 120.05(12) . .
C8 C7 H7A 120.0 . .
C6 C7 H7A 120.0 . .
C7 C8 C9 120.01(9) . .
C7 C8 H8A 120.0 . .
C9 C8 H8A 120.0 . .
C10 C11 C6 120.07(16) . .
C10 C11 H11A 120.0 . .
C6 C11 H11A 120.0 . .
O1 C12 O2 111.1(14) . .
O1 C12 C9 111.7(12) . .
O2 C12 C9 137.2(12) . .
O1 C12 Zr2 69.0(8) . .
O2 C12 Zr2 53.5(7) . .
C9 C12 Zr2 148.7(6) . .
C8 C9 C10 119.95(9) . .
C8 C9 C12 119.70(15) . .
C10 C9 C12 119.67(16) . .
C11 C10 C9 119.99(12) . .
C11 C10 H10A 120.0 . .
C9 C10 H10A 120.0 . .
N1 Fe1 N1 180.000(4) 7_566 .
N1 Fe1 N2 90.000(3) 7_566 7_566
N1 Fe1 N2 90.000(3) . 7_566
N1 Fe1 N2 90.000(3) 7_566 .
N1 Fe1 N2 90.000(3) . .
N2 Fe1 N2 179.999(6) 7_566 .
N1 Fe1 Cl4 90.000(12) 7_566 .
N1 Fe1 Cl4 90.000(12) . .
N2 Fe1 Cl4 88.5(13) 7_566 .
N2 Fe1 Cl4 91.5(13) . .
N1 Fe1 Cl4 90.000(12) 7_566 7_566
N1 Fe1 Cl4 90.000(12) . 7_566
N2 Fe1 Cl4 91.5(13) 7_566 7_566
N2 Fe1 Cl4 88.5(13) . 7_566
Cl4 Fe1 Cl4 179.999(3) . 7_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 Zr2 2.215(5) .
Zr1 Zr2 2.215(5) 10
Zr1 Zr2 2.218(6) 9
Zr1 Zr2 2.218(6) 6
Zr1 O2 2.454(18) .
Zr1 O2 2.454(18) 10
Zr1 Zr1 2.490(7) 2
Zr1 Zr1 2.490(7) 9
Zr1 O1 2.53(2) .
Zr1 O1 2.53(2) 10
Zr1 O1 2.522(15) 6
Zr1 O1 2.522(15) 9
Zr2 Zr2 1.662(5) 6
Zr2 Zr2 1.662(5) 2
Zr2 O2 1.994(15) .
Zr2 O2 2.163(13) 2
Zr2 Zr1 2.218(6) 2
Zr2 O1 2.331(15) .
Zr2 C12 2.467(11) .
Zr2 Zr2 2.878(9) 5
Zr2 Zr2 2.878(9) 3
Zr2 Zr2 3.323(10) 4
Zr2 Zr1 3.474(7) 9
O1 C12 1.250(2) .
O1 Zr1 2.522(15) 2
O2 C12 1.250(3) .
O2 Zr2 2.163(13) 6
N1 C2 1.54(2) 4_565
N1 C2 1.54(2) .
N1 Fe1 1.91(3) .
N2 C4 1.56(2) .
N2 C4 1.56(2) 10_556
N2 Fe1 1.96(3) .
C2 C1 1.354(3) .
C2 C3 1.406(3) .
C1 C1 1.354(3) 4_565
C1 H1A 0.9500 .
C3 C4 1.406(2) .
C3 C6 1.4980(19) .
C4 C5 1.354(3) .
C5 C5 1.354(3) 10_556
C5 H5A 0.9500 .
C6 C7 1.3899(19) .
C6 C11 1.390(2) .
C7 C8 1.3900(16) .
C7 H7A 0.9500 .
C8 C9 1.390(2) .
C8 H8A 0.9500 .
C11 C10 1.3901(16) .
C11 H11A 0.9500 .
C12 C9 1.499(2) .
C9 C10 1.3905(19) .
C10 H10A 0.9500 .
Fe1 N1 1.91(3) 7_566
Fe1 N2 1.96(3) 7_566
Fe1 Cl4 2.70(5) .
Fe1 Cl4 2.70(5) 7_566
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
Zr2 Zr1 Zr2 Zr2 122.1(4) 10 6
Zr2 Zr1 Zr2 Zr2 77.3(4) 9 6
O2 Zr1 Zr2 Zr2 -77.5(5) . 6
O2 Zr1 Zr2 Zr2 153.7(10) 10 6
Zr1 Zr1 Zr2 Zr2 148.65(17) 2 6
Zr1 Zr1 Zr2 Zr2 25.48(18) 9 6
O1 Zr1 Zr2 Zr2 -138.0(5) . 6
O1 Zr1 Zr2 Zr2 -176.9(5) 10 6
O1 Zr1 Zr2 Zr2 -35.3(6) 6 6
O1 Zr1 Zr2 Zr2 -6.7(10) 9 6
Zr2 Zr1 Zr2 Zr2 10.2(5) 10 2
Zr2 Zr1 Zr2 Zr2 -34.6(5) 9 2
Zr2 Zr1 Zr2 Zr2 -111.86(15) 6 2
O2 Zr1 Zr2 Zr2 170.6(6) . 2
O2 Zr1 Zr2 Zr2 41.9(10) 10 2
Zr1 Zr1 Zr2 Zr2 36.8(3) 2 2
Zr1 Zr1 Zr2 Zr2 -86.4(3) 9 2
O1 Zr1 Zr2 Zr2 110.2(6) . 2
O1 Zr1 Zr2 Zr2 71.2(5) 10 2
O1 Zr1 Zr2 Zr2 -147.2(6) 6 2
O1 Zr1 Zr2 Zr2 -118.6(10) 9 2
Zr2 Zr1 Zr2 O2 -160.4(5) 10 .
Zr2 Zr1 Zr2 O2 154.8(6) 9 .
Zr2 Zr1 Zr2 O2 77.5(5) 6 .
O2 Zr1 Zr2 O2 -128.8(13) 10 .
Zr1 Zr1 Zr2 O2 -133.8(5) 2 .
Zr1 Zr1 Zr2 O2 103.0(5) 9 .
O1 Zr1 Zr2 O2 -60.5(4) . .
O1 Zr1 Zr2 O2 -99.4(6) 10 .
O1 Zr1 Zr2 O2 42.2(6) 6 .
O1 Zr1 Zr2 O2 70.8(9) 9 .
Zr2 Zr1 Zr2 O2 -67.2(7) 10 2
Zr2 Zr1 Zr2 O2 -112.0(6) 9 2
Zr2 Zr1 Zr2 O2 170.7(6) 6 2
O2 Zr1 Zr2 O2 93.2(4) . 2
O2 Zr1 Zr2 O2 -35.6(13) 10 2
Zr1 Zr1 Zr2 O2 -40.6(6) 2 2
Zr1 Zr1 Zr2 O2 -163.8(6) 9 2
O1 Zr1 Zr2 O2 32.7(5) . 2
O1 Zr1 Zr2 O2 -6.2(7) 10 2
O1 Zr1 Zr2 O2 135.4(7) 6 2
O1 Zr1 Zr2 O2 164.0(9) 9 2
Zr2 Zr1 Zr2 Zr1 -26.5(3) 10 2
Zr2 Zr1 Zr2 Zr1 -71.4(3) 9 2
Zr2 Zr1 Zr2 Zr1 -148.65(17) 6 2
O2 Zr1 Zr2 Zr1 133.8(5) . 2
O2 Zr1 Zr2 Zr1 5.1(10) 10 2
Zr1 Zr1 Zr2 Zr1 -123.17(11) 9 2
O1 Zr1 Zr2 Zr1 73.4(5) . 2
O1 Zr1 Zr2 Zr1 34.5(5) 10 2
O1 Zr1 Zr2 Zr1 176.0(6) 6 2
O1 Zr1 Zr2 Zr1 -155.3(10) 9 2
Zr2 Zr1 Zr2 O1 -99.9(5) 10 .
Zr2 Zr1 Zr2 O1 -144.8(6) 9 .
Zr2 Zr1 Zr2 O1 138.0(5) 6 .
O2 Zr1 Zr2 O1 60.5(4) . .
O2 Zr1 Zr2 O1 -68.3(12) 10 .
Zr1 Zr1 Zr2 O1 -73.4(5) 2 .
Zr1 Zr1 Zr2 O1 163.4(5) 9 .
O1 Zr1 Zr2 O1 -38.9(5) 10 .
O1 Zr1 Zr2 O1 102.6(5) 6 .
O1 Zr1 Zr2 O1 131.3(8) 9 .
Zr2 Zr1 Zr2 C12 -129.7(5) 10 .
Zr2 Zr1 Zr2 C12 -174.5(5) 9 .
Zr2 Zr1 Zr2 C12 108.2(5) 6 .
O2 Zr1 Zr2 C12 30.7(2) . .
O2 Zr1 Zr2 C12 -98.0(12) 10 .
Zr1 Zr1 Zr2 C12 -103.1(5) 2 .
Zr1 Zr1 Zr2 C12 133.7(5) 9 .
O1 Zr1 Zr2 C12 -29.7(2) . .
O1 Zr1 Zr2 C12 -68.7(6) 10 .
O1 Zr1 Zr2 C12 72.9(6) 6 .
O1 Zr1 Zr2 C12 101.5(8) 9 .
Zr2 Zr1 Zr2 Zr2 96.5(3) 10 5
Zr2 Zr1 Zr2 Zr2 51.7(4) 9 5
Zr2 Zr1 Zr2 Zr2 -25.55(6) 6 5
O2 Zr1 Zr2 Zr2 -103.1(5) . 5
O2 Zr1 Zr2 Zr2 128.2(9) 10 5
Zr1 Zr1 Zr2 Zr2 123.10(18) 2 5
Zr1 Zr1 Zr2 Zr2 -0.07(16) 9 5
O1 Zr1 Zr2 Zr2 -163.5(5) . 5
O1 Zr1 Zr2 Zr2 157.6(4) 10 5
O1 Zr1 Zr2 Zr2 -60.9(6) 6 5
O1 Zr1 Zr2 Zr2 -32.3(10) 9 5
Zr2 Zr1 Zr2 Zr2 44.6(4) 10 3
Zr2 Zr1 Zr2 Zr2 -0.2(5) 9 3
Zr2 Zr1 Zr2 Zr2 -77.48(13) 6 3
O2 Zr1 Zr2 Zr2 -155.0(5) . 3
O2 Zr1 Zr2 Zr2 76.2(10) 10 3
Zr1 Zr1 Zr2 Zr2 71.2(3) 2 3
Zr1 Zr1 Zr2 Zr2 -52.0(3) 9 3
O1 Zr1 Zr2 Zr2 144.6(5) . 3
O1 Zr1 Zr2 Zr2 105.6(5) 10 3
O1 Zr1 Zr2 Zr2 -112.8(6) 6 3
O1 Zr1 Zr2 Zr2 -84.2(10) 9 3
Zr2 Zr1 Zr2 Zr2 72.3(3) 10 4
Zr2 Zr1 Zr2 Zr2 27.5(4) 9 4
Zr2 Zr1 Zr2 Zr2 -49.79(9) 6 4
O2 Zr1 Zr2 Zr2 -127.3(5) . 4
O2 Zr1 Zr2 Zr2 103.9(9) 10 4
Zr1 Zr1 Zr2 Zr2 98.9(2) 2 4
Zr1 Zr1 Zr2 Zr2 -24.3(2) 9 4
O1 Zr1 Zr2 Zr2 172.2(5) . 4
O1 Zr1 Zr2 Zr2 133.3(4) 10 4
O1 Zr1 Zr2 Zr2 -85.1(6) 6 4
O1 Zr1 Zr2 Zr2 -56.5(10) 9 4
Zr2 Zr1 Zr2 Zr1 96.6(2) 10 9
Zr2 Zr1 Zr2 Zr1 51.8(2) 9 9
Zr2 Zr1 Zr2 Zr1 -25.48(18) 6 9
O2 Zr1 Zr2 Zr1 -103.0(5) . 9
O2 Zr1 Zr2 Zr1 128.2(9) 10 9
Zr1 Zr1 Zr2 Zr1 123.17(11) 2 9
O1 Zr1 Zr2 Zr1 -163.4(5) . 9
O1 Zr1 Zr2 Zr1 157.6(4) 10 9
O1 Zr1 Zr2 Zr1 -60.8(6) 6 9
O1 Zr1 Zr2 Zr1 -32.2(10) 9 9
Zr2 Zr2 O1 C12 -58.9(11) 6 .
Zr2 Zr2 O1 C12 134.8(8) 2 .
O2 Zr2 O1 C12 -23.0(6) . .
O2 Zr2 O1 C12 105.0(12) 2 .
Zr1 Zr2 O1 C12 -104.5(10) . .
Zr1 Zr2 O1 C12 -179.4(12) 2 .
Zr2 Zr2 O1 C12 -72.0(14) 5 .
Zr2 Zr2 O1 C12 147.5(6) 3 .
Zr2 Zr2 O1 C12 -144(3) 4 .
Zr1 Zr2 O1 C12 -91.9(10) 9 .
Zr2 Zr2 O1 Zr1 45.6(4) 6 .
Zr2 Zr2 O1 Zr1 -120.7(3) 2 .
O2 Zr2 O1 Zr1 81.6(9) . .
O2 Zr2 O1 Zr1 -150.5(6) 2 .
Zr1 Zr2 O1 Zr1 -74.9(3) 2 .
C12 Zr2 O1 Zr1 104.5(10) . .
Zr2 Zr2 O1 Zr1 32.5(8) 5 .
Zr2 Zr2 O1 Zr1 -107.9(9) 3 .
Zr2 Zr2 O1 Zr1 -39(3) 4 .
Zr1 Zr2 O1 Zr1 12.6(4) 9 .
Zr2 Zr2 O1 Zr1 120.5(3) 6 2
Zr2 Zr2 O1 Zr1 -45.8(5) 2 2
O2 Zr2 O1 Zr1 156.5(10) . 2
O2 Zr2 O1 Zr1 -75.5(6) 2 2
Zr1 Zr2 O1 Zr1 74.9(3) . 2
C12 Zr2 O1 Zr1 179.4(12) . 2
Zr2 Zr2 O1 Zr1 107.4(6) 5 2
Zr2 Zr2 O1 Zr1 -33.0(11) 3 2
Zr2 Zr2 O1 Zr1 36(3) 4 2
Zr1 Zr2 O1 Zr1 87.5(4) 9 2
Zr2 Zr1 O1 C12 74.1(7) . .
Zr2 Zr1 O1 C12 172.7(7) 10 .
Zr2 Zr1 O1 C12 177.1(7) 9 .
Zr2 Zr1 O1 C12 46.3(8) 6 .
O2 Zr1 O1 C12 11.4(4) . .
O2 Zr1 O1 C12 -134.6(10) 10 .
Zr1 Zr1 O1 C12 140.1(9) 2 .
Zr1 Zr1 O1 C12 40.5(13) 9 .
O1 Zr1 O1 C12 -149.5(6) 10 .
O1 Zr1 O1 C12 -12.2(10) 6 .
O1 Zr1 O1 C12 -73.0(7) 9 .
Zr2 Zr1 O1 Zr2 98.6(4) 10 .
Zr2 Zr1 O1 Zr2 103.0(9) 9 .
Zr2 Zr1 O1 Zr2 -27.8(3) 6 .
O2 Zr1 O1 Zr2 -62.7(6) . .
O2 Zr1 O1 Zr2 151.3(5) 10 .
Zr1 Zr1 O1 Zr2 66.0(3) 2 .
Zr1 Zr1 O1 Zr2 -33.6(10) 9 .
O1 Zr1 O1 Zr2 136.4(2) 10 .
O1 Zr1 O1 Zr2 -86.3(4) 6 .
O1 Zr1 O1 Zr2 -147.1(6) 9 .
Zr2 Zr1 O1 Zr1 -66.0(3) . 2
Zr2 Zr1 O1 Zr1 32.6(4) 10 2
Zr2 Zr1 O1 Zr1 37.0(10) 9 2
Zr2 Zr1 O1 Zr1 -93.8(3) 6 2
O2 Zr1 O1 Zr1 -128.7(7) . 2
O2 Zr1 O1 Zr1 85.4(5) 10 2
Zr1 Zr1 O1 Zr1 -99.6(8) 9 2
O1 Zr1 O1 Zr1 70.4(4) 10 2
O1 Zr1 O1 Zr1 -152.3(3) 6 2
O1 Zr1 O1 Zr1 146.9(8) 9 2
Zr2 Zr2 O2 C12 170.3(11) 6 .
Zr2 Zr2 O2 C12 -59(2) 2 .
O2 Zr2 O2 C12 -24.3(15) 2 .
Zr1 Zr2 O2 C12 98.0(9) . .
Zr1 Zr2 O2 C12 47.8(11) 2 .
O1 Zr2 O2 C12 22.8(7) . .
Zr2 Zr2 O2 C12 178.9(8) 5 .
Zr2 Zr2 O2 C12 -145.0(8) 3 .
Zr2 Zr2 O2 C12 -170.5(5) 4 .
Zr1 Zr2 O2 C12 142.2(9) 9 .
Zr2 Zr2 O2 Zr2 130.6(14) 2 6
O2 Zr2 O2 Zr2 165.4(5) 2 6
Zr1 Zr2 O2 Zr2 -72.4(3) . 6
Zr1 Zr2 O2 Zr2 -122.6(3) 2 6
O1 Zr2 O2 Zr2 -147.5(9) . 6
C12 Zr2 O2 Zr2 -170.3(11) . 6
Zr2 Zr2 O2 Zr2 8.6(3) 5 6
Zr2 Zr2 O2 Zr2 44.7(14) 3 6
Zr2 Zr2 O2 Zr2 19.2(7) 4 6
Zr1 Zr2 O2 Zr2 -28.1(2) 9 6
Zr2 Zr2 O2 Zr1 72.4(3) 6 .
Zr2 Zr2 O2 Zr1 -157.1(14) 2 .
O2 Zr2 O2 Zr1 -122.3(7) 2 .
Zr1 Zr2 O2 Zr1 -50.2(4) 2 .
O1 Zr2 O2 Zr1 -75.2(8) . .
C12 Zr2 O2 Zr1 -98.0(9) . .
Zr2 Zr2 O2 Zr1 81.0(3) 5 .
Zr2 Zr2 O2 Zr1 117.1(13) 3 .
Zr2 Zr2 O2 Zr1 91.5(6) 4 .
Zr1 Zr2 O2 Zr1 44.25(19) 9 .
Zr2 Zr1 O2 C12 -91.2(7) . .
Zr2 Zr1 O2 C12 -50.2(14) 10 .
Zr2 Zr1 O2 C12 -171.7(11) 9 .
Zr2 Zr1 O2 C12 -147.3(9) 6 .
O2 Zr1 O2 C12 49.7(16) 10 .
Zr1 Zr1 O2 C12 -54.4(7) 2 .
Zr1 Zr1 O2 C12 -176.7(7) 9 .
O1 Zr1 O2 C12 -11.5(4) . .
O1 Zr1 O2 C12 5.9(7) 10 .
O1 Zr1 O2 C12 141.0(8) 6 .
O1 Zr1 O2 C12 119.7(7) 9 .
Zr2 Zr1 O2 Zr2 41.0(10) 10 .
Zr2 Zr1 O2 Zr2 -80.5(14) 9 .
Zr2 Zr1 O2 Zr2 -56.0(4) 6 .
O2 Zr1 O2 Zr2 140.9(11) 10 .
Zr1 Zr1 O2 Zr2 36.8(4) 2 .
Zr1 Zr1 O2 Zr2 -85.5(4) 9 .
O1 Zr1 O2 Zr2 79.7(7) . .
O1 Zr1 O2 Zr2 97.1(5) 10 .
O1 Zr1 O2 Zr2 -127.8(6) 6 .
O1 Zr1 O2 Zr2 -149.0(7) 9 .
Zr2 Zr1 O2 Zr2 56.0(4) . 6
Zr2 Zr1 O2 Zr2 97.1(9) 10 6
Zr2 Zr1 O2 Zr2 -24.4(15) 9 6
O2 Zr1 O2 Zr2 -163.0(10) 10 6
Zr1 Zr1 O2 Zr2 92.9(3) 2 6
Zr1 Zr1 O2 Zr2 -29.5(4) 9 6
O1 Zr1 O2 Zr2 135.7(8) . 6
O1 Zr1 O2 Zr2 153.2(5) 10 6
O1 Zr1 O2 Zr2 -71.7(5) 6 6
O1 Zr1 O2 Zr2 -93.0(8) 9 6
C2 N1 C2 C1 -0.2(19) 4_565 .
Fe1 N1 C2 C1 179.8(19) . .
C2 N1 C2 C3 174(4) 4_565 .
Fe1 N1 C2 C3 -6(4) . .
C3 C2 C1 C1 -173(3) . 4_565
N1 C2 C1 C1 1(5) . 4_565
C1 C2 C3 C4 -172(3) . .
N1 C2 C3 C4 15(5) . .
C1 C2 C3 C6 4(5) . .
N1 C2 C3 C6 -169.9(16) . .
C2 C3 C4 C5 171(4) . .
C6 C3 C4 C5 -5(5) . .
C2 C3 C4 N2 -22(5) . .
C6 C3 C4 N2 163(2) . .
C4 N2 C4 C5 -8(5) 10_556 .
Fe1 N2 C4 C5 -169(3) . .
C4 N2 C4 C3 -178.5(14) 10_556 .
Fe1 N2 C4 C3 20(5) . .
C3 C4 C5 C5 174(3) . 10_556
N2 C4 C5 C5 6(3) . 10_556
C2 C3 C6 C7 -91(2) . .
C4 C3 C6 C7 85(2) . .
C2 C3 C6 C11 96(2) . .
C4 C3 C6 C11 -88(2) . .
C11 C6 C7 C8 0.00(3) . .
C3 C6 C7 C8 -173.3(13) . .
C6 C7 C8 C9 0.00(3) . .
C7 C6 C11 C10 0.00(7) . .
C3 C6 C11 C10 173.3(13) . .
Zr2 O1 C12 O2 33.7(7) . .
Zr1 O1 C12 O2 -18.3(6) . .
Zr1 O1 C12 O2 33.1(17) 2 .
Zr2 O1 C12 C9 -146.3(7) . .
Zr1 O1 C12 C9 161.7(6) . .
Zr1 O1 C12 C9 -146.9(17) 2 .
Zr1 O1 C12 Zr2 -52.0(4) . .
Zr1 O1 C12 Zr2 -0.6(14) 2 .
Zr2 O2 C12 O1 -40.1(8) . .
Zr2 O2 C12 O1 -28.6(17) 6 .
Zr1 O2 C12 O1 19.1(7) . .
Zr2 O2 C12 C9 139.9(8) . .
Zr2 O2 C12 C9 151.4(17) 6 .
Zr1 O2 C12 C9 -160.9(7) . .
Zr2 O2 C12 Zr2 11.5(12) 6 .
Zr1 O2 C12 Zr2 59.2(5) . .
Zr2 Zr2 C12 O1 130.5(11) 6 .
Zr2 Zr2 C12 O1 -64.9(12) 2 .
O2 Zr2 C12 O1 139.9(12) . .
O2 Zr2 C12 O1 -64.5(14) 2 .
Zr1 Zr2 C12 O1 66.4(11) . .
Zr1 Zr2 C12 O1 0.5(11) 2 .
Zr2 Zr2 C12 O1 138.5(11) 5 .
Zr2 Zr2 C12 O1 -96.0(19) 3 .
Zr2 Zr2 C12 O1 160.4(14) 4 .
Zr1 Zr2 C12 O1 99.6(11) 9 .
Zr2 Zr2 C12 O2 -9.4(10) 6 .
Zr2 Zr2 C12 O2 155.2(11) 2 .
O2 Zr2 C12 O2 155.6(16) 2 .
Zr1 Zr2 C12 O2 -73.5(10) . .
Zr1 Zr2 C12 O2 -139.4(11) 2 .
O1 Zr2 C12 O2 -139.9(12) . .
Zr2 Zr2 C12 O2 -1.4(10) 5 .
Zr2 Zr2 C12 O2 124.1(17) 3 .
Zr2 Zr2 C12 O2 20.5(11) 4 .
Zr1 Zr2 C12 O2 -40.4(11) 9 .
Zr2 Zr2 C12 C9 -132.1(16) 6 .
Zr2 Zr2 C12 C9 32.5(19) 2 .
O2 Zr2 C12 C9 -122.7(19) . .
O2 Zr2 C12 C9 32.9(18) 2 .
Zr1 Zr2 C12 C9 163.8(17) . .
Zr1 Zr2 C12 C9 97.9(16) 2 .
O1 Zr2 C12 C9 97(2) . .
Zr2 Zr2 C12 C9 -124.1(15) 5 .
Zr2 Zr2 C12 C9 1(3) 3 .
Zr2 Zr2 C12 C9 -102.2(18) 4 .
Zr1 Zr2 C12 C9 -163.1(15) 9 .
C7 C8 C9 C10 0.00(7) . .
C7 C8 C9 C12 170.5(12) . .
O1 C12 C9 C8 46.0(15) . .
O2 C12 C9 C8 -134.0(15) . .
Zr2 C12 C9 C8 -39(2) . .
O1 C12 C9 C10 -143.5(14) . .
O2 C12 C9 C10 36.5(14) . .
Zr2 C12 C9 C10 131.7(18) . .
C6 C11 C10 C9 0.00(9) . .
C8 C9 C10 C11 0.00(9) . .
C12 C9 C10 C11 -170.5(12) . .
C2 N1 Fe1 N1 -117(100) 4_565 7_566
C2 N1 Fe1 N1 63(100) . 7_566
C2 N1 Fe1 N2 5(2) 4_565 7_566
C2 N1 Fe1 N2 -175(2) . 7_566
C2 N1 Fe1 N2 -175(2) 4_565 .
C2 N1 Fe1 N2 5(2) . .
C2 N1 Fe1 Cl4 93.5(19) 4_565 .
C2 N1 Fe1 Cl4 -86.5(19) . .
C2 N1 Fe1 Cl4 -86.5(19) 4_565 7_566
C2 N1 Fe1 Cl4 93.5(19) . 7_566
C4 N2 Fe1 N1 168(3) . 7_566
C4 N2 Fe1 N1 12(3) 10_556 7_566
C4 N2 Fe1 N1 -12(3) . .
C4 N2 Fe1 N1 -168(3) 10_556 .
C4 N2 Fe1 N2 78(3) . 7_566
C4 N2 Fe1 N2 -78(3) 10_556 7_566
C4 N2 Fe1 Cl4 78(3) . .
C4 N2 Fe1 Cl4 -78(3) 10_556 .
C4 N2 Fe1 Cl4 -102(3) . 7_566
C4 N2 Fe1 Cl4 102(3) 10_556 7_566
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 -0.007 0.434 -0.026 4147 1398 ' '
