#------------------------------------------------------------------------------
#$Date: 2019-11-23 14:13:41 +0200 (Sat, 23 Nov 2019) $
#$Revision: 233572 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/90/4349086.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_4349086
loop_
_publ_author_name
'Gallagher, Audrey T.'
'Kelty, Margaret L.'
'Park, Jesse G.'
'Anderson, John S.'
'Mason, Jarad A.'
'Walsh, James P. S.'
'Collins, Shenell L.'
'Harris, T. David'
_publ_section_title
;
 Dioxygen binding at a four-coordinate cobaltous porphyrin site in a
 metal--organic framework: structural, EPR, and O2 adsorption analysis
;
_journal_issue                   4
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              536
_journal_paper_doi               10.1039/C5QI00275C
_journal_volume                  3
_journal_year                    2016
_chemical_formula_moiety         '0.25(C576 H288 Co12 N48 O280 Zr48)'
_chemical_formula_sum            'C144 H72 Co3 N12 O70 Zr12'
_chemical_formula_weight         4361.56
_chemical_name_systematic        PCN224CoO2
_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_Hall           '-I 4 2 3'
_space_group_name_H-M_alt        'I m -3 m'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/cc1kl9ct
_audit_creation_date             2016-01-12
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-01-15 deposited with the CCDC.
2016-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   38.6198(10)
_cell_length_b                   38.6198(10)
_cell_length_c                   38.6198(10)
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      65.20
_cell_measurement_theta_min      6.68
_cell_volume                     57601(3)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      84.83
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Quazar optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1022
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            93162
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        65.616
_diffrn_reflns_theta_max         65.616
_diffrn_reflns_theta_min         5.842
_diffrn_source                   microsource
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.598
_exptl_absorpt_correction_T_max  .374
_exptl_absorpt_correction_T_min  .313
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.503
_exptl_crystal_description       cube
_exptl_crystal_F_000             8564
_exptl_crystal_size_max          0.508
_exptl_crystal_size_mid          0.417
_exptl_crystal_size_min          0.379
_refine_diff_density_max         2.207
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.329
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         4619
_refine_ls_number_restraints     233
_refine_ls_restrained_S_all      1.347
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0988
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2976
_refine_ls_wR_factor_ref         0.3131
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3584
_reflns_number_total             4619
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5qi00275c2.cif
_cod_data_source_block           PCN224CoO2
_cod_original_cell_volume        57601(4)
_cod_database_code               4349086
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.439
_shelx_estimated_absorpt_t_min   0.352
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
4. Others
 Fixed Sof: Zr1(0.25) Zr2(0.25) Co1(0.125) O1(0.125) O2(0.125)
5.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C3(H3), C4(H4)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z'
'-x, -y, z'
'y, -x, z'
'x, -z, y'
'x, -y, -z'
'x, z, -y'
'z, y, -x'
'-x, y, -z'
'-z, y, x'
'z, x, y'
'y, z, x'
'-y, -z, x'
'z, -x, -y'
'-y, z, -x'
'-z, -x, y'
'-z, x, -y'
'y, -z, -x'
'y, x, -z'
'-y, -x, -z'
'-x, z, y'
'-x, -z, -y'
'z, -y, x'
'-z, -y, -x'
'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+1/2, -z+1/2, y+1/2'
'x+1/2, -y+1/2, -z+1/2'
'x+1/2, z+1/2, -y+1/2'
'z+1/2, y+1/2, -x+1/2'
'-x+1/2, y+1/2, -z+1/2'
'-z+1/2, y+1/2, x+1/2'
'z+1/2, x+1/2, y+1/2'
'y+1/2, z+1/2, x+1/2'
'-y+1/2, -z+1/2, x+1/2'
'z+1/2, -x+1/2, -y+1/2'
'-y+1/2, z+1/2, -x+1/2'
'-z+1/2, -x+1/2, y+1/2'
'-z+1/2, x+1/2, -y+1/2'
'y+1/2, -z+1/2, -x+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x+1/2, z+1/2, y+1/2'
'-x+1/2, -z+1/2, -y+1/2'
'z+1/2, -y+1/2, x+1/2'
'-z+1/2, -y+1/2, -x+1/2'
'-x, -y, -z'
'y, -x, -z'
'x, y, -z'
'-y, x, -z'
'-x, z, -y'
'-x, y, z'
'-x, -z, y'
'-z, -y, x'
'x, -y, z'
'z, -y, -x'
'-z, -x, -y'
'-y, -z, -x'
'y, z, -x'
'-z, x, y'
'y, -z, x'
'z, x, -y'
'z, -x, y'
'-y, z, x'
'-y, -x, z'
'y, x, z'
'x, -z, -y'
'x, z, y'
'-z, y, -x'
'z, y, x'
'-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+1/2, z+1/2, -y+1/2'
'-x+1/2, y+1/2, z+1/2'
'-x+1/2, -z+1/2, y+1/2'
'-z+1/2, -y+1/2, x+1/2'
'x+1/2, -y+1/2, z+1/2'
'z+1/2, -y+1/2, -x+1/2'
'-z+1/2, -x+1/2, -y+1/2'
'-y+1/2, -z+1/2, -x+1/2'
'y+1/2, z+1/2, -x+1/2'
'-z+1/2, x+1/2, y+1/2'
'y+1/2, -z+1/2, x+1/2'
'z+1/2, x+1/2, -y+1/2'
'z+1/2, -x+1/2, y+1/2'
'-y+1/2, z+1/2, x+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+1/2, z+1/2'
'x+1/2, -z+1/2, -y+1/2'
'x+1/2, z+1/2, y+1/2'
'-z+1/2, y+1/2, -x+1/2'
'z+1/2, y+1/2, x+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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O6 O 0.28118(14) 0.28118(14) 0.28118(14) 0.0441(19) Uani 1 6 d S TU P . 2
O4 O 0.25984(16) 0.25984(16) 0.1972(2) 0.0990(18) Uani 1 2 d S TU P . 2
C8 C 0.39174(11) 0.25389(19) 0.01721(12) 0.0729(19) Uani 1 1 d . U . A 2
H8 H 0.3719 0.2551 0.0318 0.088 Uiso 1 1 calc R . . A 2
N1 N 0.44899(13) 0.25045(18) 0.0000 0.0595(17) Uani 1 2 d S TU P A 2
C5 C 0.41007(10) 0.2500 0.08993(10) 0.061(2) Uani 1 2 d S TU P A 2
O3 O 0.32792(12) 0.27738(13) 0.18532(12) 0.0958(17) Uani 1 1 d . U . A 2
C6 C 0.43731(10) 0.2500 0.06269(10) 0.061(2) Uani 1 2 d S TU P A 2
C7 C 0.42756(11) 0.25175(16) 0.02845(11) 0.0610(15) Uani 1 1 d . U . A 2
C1 C 0.33144(12) 0.2500 0.16856(12) 0.080(3) Uani 1 2 d S TU P A 2
C3 C 0.36444(14) 0.2216(2) 0.12100(15) 0.0779(17) Uani 1 1 d . U . A 2
H3 H 0.3505 0.2016 0.1244 0.093 Uiso 1 1 calc R . . A 2
C4 C 0.39022(15) 0.2213(2) 0.09551(15) 0.0783(17) Uani 1 1 d . U . A 2
H4 H 0.3939 0.2010 0.0821 0.094 Uiso 1 1 calc R . . A 2
C2 C 0.35904(11) 0.2500 0.14096(11) 0.064(2) Uani 1 2 d S TU P A 2
Zr1 Zr 0.29731(3) 0.29731(3) 0.23139(5) 0.0425(5) Uani 0.5 2 d S TU P . 2
Zr2 Zr 0.28581(4) 0.28581(4) 0.22258(5) 0.0523(6) Uani 0.5 2 d S TU P . 2
O5 O 0.3457(2) 0.2978(4) 0.2537(2) 0.217(5) Uani 1 1 d . U . B 2
Co1 Co 0.5000 0.2538(10) 0.0000 0.054(4) Uani 0.5 4 d S TU P A 2
O1 O 0.5000 0.3039(5) 0.0000 0.070(3) Uani 0.5 4 d S TU P A 2
O2 O 0.5225(10) 0.3210(13) 0.0184(9) 0.103(10) Uani 0.125 1 d . U . A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 '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
Zr1 O6 Zr1 116.67(15) 12 11
Zr1 O6 Zr1 116.67(15) 12 .
Zr1 O6 Zr1 116.67(15) 11 .
Zr1 O6 Zr2 109.9(2) 12 .
Zr1 O6 Zr2 109.9(2) 12 11
Zr1 O6 Zr2 109.9(2) . 11
Zr1 O6 Zr2 109.9(2) . 12
Zr1 O6 Zr2 18.23(7) 12 12
Zr1 O6 Zr2 109.9(2) 11 .
Zr1 O6 Zr2 109.9(2) 11 12
Zr1 O6 Zr2 18.23(7) 11 11
Zr1 O6 Zr2 18.23(7) . .
Zr2 O6 Zr2 98.6(3) . 11
Zr2 O6 Zr2 98.6(3) 12 11
Zr2 O6 Zr2 98.6(3) . 12
Zr1 O4 Zr1 116.3(3) 83 .
Zr1 O4 Zr1 116.3(3) 84 .
Zr1 O4 Zr1 106.8(4) 83 84
Zr2 O4 Zr1 98.3(3) 83 .
Zr2 O4 Zr1 18.24(9) 83 83
Zr2 O4 Zr1 98.3(3) 84 .
Zr2 O4 Zr1 1.82(11) . .
Zr2 O4 Zr1 115.8(3) 84 83
Zr2 O4 Zr1 115.5(3) . 83
Zr2 O4 Zr1 18.24(9) 84 84
Zr2 O4 Zr1 115.8(3) 83 84
Zr2 O4 Zr1 115.5(3) . 84
Zr2 O4 Zr2 119.4(3) 84 83
Zr2 O4 Zr2 97.4(4) . 83
Zr2 O4 Zr2 97.4(4) . 84
C8 C8 H8 126.3 51 .
C8 C8 C7 107.4(2) 51 .
C7 C8 H8 126.3 . .
C7 N1 C7 105.9(5) 51 .
C7 N1 Co1 126.7(3) 51 .
C7 N1 Co1 127.0(2) 51 80_554
C7 N1 Co1 126.7(3) . .
C7 N1 Co1 127.0(2) . 80_554
Co1 N1 Co1 9(2) . 80_554
C4 C5 C6 120.6(3) 48 .
C4 C5 C6 120.6(3) . .
C4 C5 C4 118.9(7) . 48
C1 O3 Zr1 138.7(4) . .
C1 O3 Zr2 123.1(4) . .
Zr2 O3 Zr1 18.30(7) . .
C7 C6 C5 119.1(3) . .
C7 C6 C5 119.1(3) 48 .
C7 C6 C7 121.9(5) . 48
N1 C7 C8 109.6(4) . .
C6 C7 C8 123.4(4) . .
C6 C7 N1 126.9(4) . .
O3 C1 O3 127.3(7) . 48
O3 C1 C2 116.4(3) 48 .
O3 C1 C2 116.4(3) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C2 C3 C4 121.1(7) . .
C5 C4 C3 120.2(7) . .
C5 C4 H4 119.9 . .
C3 C4 H4 119.9 . .
C3 C2 C1 120.7(3) . .
C3 C2 C1 120.7(3) 48 .
C3 C2 C3 118.6(6) . 48
O6 Zr1 O4 66.5(2) . 83
O6 Zr1 O4 98.2(3) . .
O6 Zr1 O4 66.5(2) . 84
O6 Zr1 O3 139.99(13) . .
O6 Zr1 O3 139.99(13) . 68
O6 Zr1 Zr2 80.3(2) . 84
O6 Zr1 Zr2 36.51(15) . 12
O6 Zr1 Zr2 80.3(2) . 83
O4 Zr1 O4 99.4(4) 84 83
O4 Zr1 O4 63.5(3) 83 .
O4 Zr1 O4 63.5(3) 84 .
O4 Zr1 O3 74.66(19) 84 68
O4 Zr1 O3 131.5(3) 83 68
O4 Zr1 O3 74.65(19) 83 .
O4 Zr1 O3 131.5(3) 84 .
O4 Zr1 Zr2 84.0(3) 84 83
O4 Zr1 Zr2 84.0(3) 83 84
O4 Zr1 Zr2 36.01(9) . 83
O4 Zr1 Zr2 30.03(15) 83 12
O4 Zr1 Zr2 27.5(3) 83 83
O4 Zr1 Zr2 36.01(9) . 84
O4 Zr1 Zr2 82.33(18) 84 12
O4 Zr1 Zr2 27.5(3) 84 84
O4 Zr1 Zr2 76.53(15) . 12
O3 Zr1 O4 71.5(2) . .
O3 Zr1 O4 71.5(2) 68 .
O3 Zr1 O3 74.87(19) . 68
O3 Zr1 Zr2 105.33(17) 68 83
O3 Zr1 Zr2 105.33(17) . 84
O3 Zr1 Zr2 68.96(14) . 83
O3 Zr1 Zr2 68.96(14) 68 84
O3 Zr1 Zr2 104.48(10) . 12
O3 Zr1 Zr2 146.47(16) 68 12
Zr2 Zr1 O6 93.8(4) . .
Zr2 Zr1 O4 4.4(3) . .
Zr2 Zr1 O4 61.3(3) . 84
Zr2 Zr1 O4 61.3(3) . 83
Zr2 Zr1 O3 74.9(3) . 68
Zr2 Zr1 O3 74.9(3) . .
Zr2 Zr1 Zr2 61.71(9) 83 84
Zr2 Zr1 Zr2 79.32(6) 84 12
Zr2 Zr1 Zr2 34.05(12) . 83
Zr2 Zr1 Zr2 34.05(12) . 84
Zr2 Zr1 Zr2 47.34(5) 83 12
Zr2 Zr1 Zr2 72.7(2) . 12
Zr2 Zr1 O5 140.3(4) . .
Zr2 Zr1 O5 140.3(4) . 68
O5 Zr1 O6 83.6(3) . .
O5 Zr1 O6 83.6(3) 68 .
O5 Zr1 O4 140.5(4) . .
O5 Zr1 O4 81.9(5) 68 84
O5 Zr1 O4 146.0(3) 68 83
O5 Zr1 O4 140.5(4) 68 .
O5 Zr1 O4 81.9(5) . 83
O5 Zr1 O4 146.0(3) . 84
O5 Zr1 O3 81.9(3) . .
O5 Zr1 O3 129.2(3) 68 .
O5 Zr1 O3 129.2(3) . 68
O5 Zr1 O3 81.9(3) 68 68
O5 Zr1 Zr2 161.8(3) . 84
O5 Zr1 Zr2 107.4(4) . 83
O5 Zr1 Zr2 82.8(3) . 12
O5 Zr1 Zr2 119.0(2) 68 12
O5 Zr1 Zr2 107.4(4) 68 84
O5 Zr1 Zr2 161.9(3) 68 83
O5 Zr1 O5 78.9(8) 68 .
O6 Zr2 Zr1 97.83(18) . 83
O6 Zr2 Zr2 91.62(16) . 84
O6 Zr2 Zr2 91.62(16) . 83
O6 Zr2 O5 68.3(2) . 68
O6 Zr2 O5 68.3(2) . .
O4 Zr2 O6 67.6(2) 83 .
O4 Zr2 O6 118.3(3) . .
O4 Zr2 O6 67.6(2) 84 .
O4 Zr2 O4 117.6(4) 84 83
O4 Zr2 O4 82.6(4) . 83
O4 Zr2 O4 82.6(4) . 84
O4 Zr2 O3 88.4(3) . .
O4 Zr2 O3 81.3(2) 83 .
O4 Zr2 O3 157.5(2) 84 .
O4 Zr2 O3 88.4(3) . 68
O4 Zr2 O3 81.3(2) 84 68
O4 Zr2 O3 157.5(2) 83 68
O4 Zr2 Zr1 36.96(12) . 83
O4 Zr2 Zr1 45.7(3) 83 83
O4 Zr2 Zr1 102.5(3) 84 83
O4 Zr2 Zr2 45.03(14) . 84
O4 Zr2 Zr2 37.6(3) 84 84
O4 Zr2 Zr2 105.2(3) 83 84
O4 Zr2 Zr2 105.2(3) 84 83
O4 Zr2 Zr2 37.6(3) 83 83
O4 Zr2 Zr2 45.03(14) . 83
O4 Zr2 O5 73.3(4) 83 .
O4 Zr2 O5 150.2(3) . .
O4 Zr2 O5 150.2(3) . 68
O4 Zr2 O5 73.3(4) 84 68
O4 Zr2 O5 123.9(4) 83 68
O4 Zr2 O5 123.9(4) 84 .
O3 Zr2 O6 134.26(17) 68 .
O3 Zr2 O6 134.25(17) . .
O3 Zr2 O3 77.89(19) . 68
O3 Zr2 Zr1 81.67(16) . 83
O3 Zr2 Zr1 121.82(19) 68 83
O3 Zr2 Zr2 82.15(15) . 83
O3 Zr2 Zr2 129.6(2) 68 83
O3 Zr2 Zr2 129.6(2) . 84
O3 Zr2 Zr2 82.16(15) 68 84
O3 Zr2 O5 107.3(3) . 68
O3 Zr2 O5 71.2(2) . .
O3 Zr2 O5 107.3(3) 68 .
O3 Zr2 O5 71.2(2) 68 68
Zr1 Zr2 O6 67.9(3) . .
Zr1 Zr2 O4 100.5(3) . 84
Zr1 Zr2 O4 173.8(4) . .
Zr1 Zr2 O4 100.5(3) . 83
Zr1 Zr2 O3 86.8(3) . .
Zr1 Zr2 O3 86.8(3) . 68
Zr1 Zr2 Zr1 145.50(9) . 83
Zr1 Zr2 Zr2 137.76(16) . 83
Zr1 Zr2 Zr2 137.76(16) . 84
Zr1 Zr2 O5 29.8(3) . .
Zr1 Zr2 O5 29.8(3) . 68
Zr2 Zr2 Zr1 8.20(5) 83 83
Zr2 Zr2 Zr1 70.65(9) 84 83
Zr2 Zr2 Zr2 76.03(13) 84 83
O5 Zr2 Zr1 116.3(3) . 83
O5 Zr2 Zr1 166.14(18) 68 83
O5 Zr2 Zr2 159.1(2) 68 83
O5 Zr2 Zr2 159.1(2) . 84
O5 Zr2 Zr2 109.0(3) 68 84
O5 Zr2 Zr2 109.0(3) . 83
O5 Zr2 O5 59.2(6) 68 .
Zr1 O5 Zr2 9.92(10) . .
N1 Co1 N1 89.68(16) 54_655 80_554
N1 Co1 N1 89.68(16) 54_655 82
N1 Co1 N1 170(2) 80_554 82
N1 Co1 N1 89.68(16) . 82
N1 Co1 N1 89.68(16) . 80_554
N1 Co1 N1 172(2) . 54_655
N1 Co1 O1 86.2(11) 54_655 80_554
N1 Co1 O1 85.2(11) 80_554 80_554
N1 Co1 O1 86.2(11) . 80_554
N1 Co1 O1 85.2(11) 82 80_554
Co1 Co1 N1 86.2(11) 80_554 54_655
Co1 Co1 N1 86.2(11) 80_554 .
Co1 Co1 N1 85.2(11) 80_554 82
Co1 Co1 N1 85.2(11) 80_554 80_554
Co1 Co1 O1 180.0 80_554 .
Co1 Co1 O1 0.000(6) 80_554 80_554
O1 Co1 N1 94.8(11) . 80_554
O1 Co1 N1 93.8(11) . .
O1 Co1 N1 93.8(11) . 54_655
O1 Co1 N1 94.8(11) . 82
O1 Co1 O1 180.0 . 80_554
Co1 O1 Co1 0.000(1) . 80_554
O2 O1 Co1 121(2) 9_655 80_554
O2 O1 Co1 121(2) 51 .
O2 O1 Co1 121(2) 54_655 .
O2 O1 Co1 121(2) 54_655 80_554
O2 O1 Co1 121(2) 51 80_554
O2 O1 Co1 121(2) . 80_554
O2 O1 Co1 121(2) 9_655 .
O2 O1 Co1 121(2) . .
O2 O1 O2 66(3) 9_655 54_655
O2 O1 O2 119(5) 51 54_655
O2 O1 O2 84(4) 54_655 .
O2 O1 O2 119(5) 9_655 .
O2 O1 O2 84(4) 51 9_655
O2 O1 O2 66(3) 51 .
O1 O2 O2 57.0(17) . 51
O1 O2 O2 48(2) . 54_655
O2 O2 O2 89.990(8) 51 54_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O6 Zr1 2.115(2) 12
O6 Zr1 2.115(2) 11
O6 Zr1 2.115(2) .
O6 Zr2 2.277(5) .
O6 Zr2 2.277(5) 12
O6 Zr2 2.277(5) 11
O4 Zr1 2.436(10) .
O4 Zr1 2.243(5) 83
O4 Zr1 2.243(5) 84
O4 Zr2 2.000(4) 83
O4 Zr2 1.725(11) .
O4 Zr2 2.000(4) 84
C8 C8 1.329(9) 51
C8 H8 0.9500 .
C8 C7 1.452(6) .
N1 C7 1.377(5) .
N1 C7 1.377(5) 51
N1 Co1 1.977(6) 80_554
N1 Co1 1.974(6) .
C5 C6 1.488(7) .
C5 C4 1.366(8) 48
C5 C4 1.366(8) .
O3 C1 1.247(6) .
O3 Zr1 2.271(4) .
O3 Zr2 2.196(4) .
C6 C7 1.376(5) 48
C6 C7 1.376(5) .
C1 O3 1.247(6) 48
C1 C2 1.507(8) .
C3 H3 0.9500 .
C3 C4 1.400(7) .
C3 C2 1.357(8) .
C4 H4 0.9500 .
C2 C3 1.357(8) 48
Zr1 O4 2.243(5) 83
Zr1 O4 2.243(5) 84
Zr1 O3 2.271(4) 68
Zr1 Zr2 3.367(3) 84
Zr1 Zr2 3.5979(11) 12
Zr1 Zr2 3.367(3) 83
Zr1 Zr2 0.714(2) .
Zr1 O5 2.058(9) 68
Zr1 O5 2.058(9) .
Zr2 O4 2.000(4) 84
Zr2 O4 2.000(4) 83
Zr2 O3 2.196(4) 68
Zr2 Zr1 3.367(3) 83
Zr2 Zr2 2.804(4) 83
Zr2 Zr2 2.804(4) 84
Zr2 O5 2.647(10) .
Zr2 O5 2.647(10) 68
Co1 N1 1.974(6) 54_655
Co1 N1 1.977(6) 82
Co1 N1 1.977(6) 80_554
Co1 Co1 0.30(7) 80_554
Co1 O1 1.93(4) .
Co1 O1 2.23(4) 80_554
O1 Co1 2.23(4) 80_554
O1 O2 1.30(4) 9_655
O1 O2 1.30(4) .
O1 O2 1.30(4) 51
O1 O2 1.30(4) 54_655
O2 O2 1.42(7) 51
O2 O2 1.74(8) 54_655
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
O6 Zr1 Zr2 O4 60.47(19) . 84
O6 Zr1 Zr2 O4 -60.47(19) . 83
O6 Zr1 Zr2 O3 -140.98(9) . .
O6 Zr1 Zr2 O3 140.99(9) . 68
O6 Zr1 Zr2 Zr1 -70.7(4) . 83
O6 Zr1 Zr2 Zr2 -66.4(3) . 83
O6 Zr1 Zr2 Zr2 66.4(3) . 84
O6 Zr1 Zr2 O5 -84.6(5) . .
O6 Zr1 Zr2 O5 84.6(5) . 68
O4 Zr1 Zr2 O6 60.47(19) 83 .
O4 Zr1 Zr2 O6 180.00(15) . .
O4 Zr1 Zr2 O6 -60.47(19) 84 .
O4 Zr1 Zr2 O4 -120.9(4) 84 83
O4 Zr1 Zr2 O4 119.53(19) . 83
O4 Zr1 Zr2 O4 -119.53(19) . 84
O4 Zr1 Zr2 O4 120.9(4) 83 84
O4 Zr1 Zr2 O3 -80.5(2) 83 .
O4 Zr1 Zr2 O3 39.02(9) . .
O4 Zr1 Zr2 O3 -158.5(2) 83 68
O4 Zr1 Zr2 O3 158.6(2) 84 .
O4 Zr1 Zr2 O3 -39.01(9) . 68
O4 Zr1 Zr2 O3 80.5(2) 84 68
O4 Zr1 Zr2 Zr1 -10.3(4) 83 83
O4 Zr1 Zr2 Zr1 109.3(4) . 83
O4 Zr1 Zr2 Zr1 -131.2(5) 84 83
O4 Zr1 Zr2 Zr2 -126.8(4) 84 83
O4 Zr1 Zr2 Zr2 -5.9(3) 83 83
O4 Zr1 Zr2 Zr2 126.8(4) 83 84
O4 Zr1 Zr2 Zr2 -113.6(3) . 84
O4 Zr1 Zr2 Zr2 113.6(3) . 83
O4 Zr1 Zr2 Zr2 5.9(3) 84 84
O4 Zr1 Zr2 O5 24.1(6) 84 68
O4 Zr1 Zr2 O5 -95.4(5) . 68
O4 Zr1 Zr2 O5 -24.1(6) 83 .
O4 Zr1 Zr2 O5 95.4(5) . .
O4 Zr1 Zr2 O5 -145.1(5) 84 .
O4 Zr1 Zr2 O5 145.1(5) 83 68
C8 C8 C7 N1 0.0(6) 51 .
C8 C8 C7 C6 -177.8(4) 51 .
C5 C6 C7 C8 0.5(7) . .
C5 C6 C7 N1 -176.8(5) . .
O3 C1 C2 C3 1.0(4) 48 .
O3 C1 C2 C3 -179.0(4) 48 48
O3 C1 C2 C3 1.0(4) . 48
O3 C1 C2 C3 -179.0(4) . .
O3 Zr1 Zr2 O6 140.98(9) . .
O3 Zr1 Zr2 O6 -140.99(9) 68 .
O3 Zr1 Zr2 O4 80.5(2) . 83
O3 Zr1 Zr2 O4 -158.6(2) . 84
O3 Zr1 Zr2 O4 -80.5(2) 68 84
O3 Zr1 Zr2 O4 158.5(2) 68 83
O3 Zr1 Zr2 O3 -78.03(18) . 68
O3 Zr1 Zr2 O3 78.03(18) 68 .
O3 Zr1 Zr2 Zr1 148.3(5) 68 83
O3 Zr1 Zr2 Zr1 70.3(4) . 83
O3 Zr1 Zr2 Zr2 -152.7(3) . 84
O3 Zr1 Zr2 Zr2 -74.6(3) 68 84
O3 Zr1 Zr2 Zr2 74.6(3) . 83
O3 Zr1 Zr2 Zr2 152.7(3) 68 83
O3 Zr1 Zr2 O5 -56.4(5) 68 68
O3 Zr1 Zr2 O5 -134.4(5) . 68
O3 Zr1 Zr2 O5 134.4(5) 68 .
O3 Zr1 Zr2 O5 56.4(5) . .
C6 C5 C4 C3 -179.5(4) . .
C7 N1 C7 C8 0.0(9) 51 .
C7 N1 C7 C6 177.7(2) 51 .
C7 C6 C7 C8 -179.5(7) 48 .
C7 C6 C7 N1 3.2(5) 48 .
C4 C5 C6 C7 -106.1(4) . 48
C4 C5 C6 C7 -106.1(4) 48 .
C4 C5 C6 C7 73.9(4) 48 48
C4 C5 C6 C7 73.9(4) . .
C4 C5 C4 C3 0.5(4) 48 .
C4 C3 C2 C1 -179.4(4) . .
C4 C3 C2 C3 0.6(4) . 48
C2 C3 C4 C5 -1.1(8) . .
Zr1 O4 Zr2 O6 -62.8(3) 83 .
Zr1 O4 Zr2 O6 62.8(3) 84 .
Zr1 O4 Zr2 O6 180.00(15) . .
Zr1 O4 Zr2 O4 -122.38(14) 83 84
Zr1 O4 Zr2 O4 120.38(15) . 84
Zr1 O4 Zr2 O4 122.38(14) 84 83
Zr1 O4 Zr2 O4 -3.1(4) 83 83
Zr1 O4 Zr2 O4 -120.38(15) . 83
Zr1 O4 Zr2 O4 3.1(4) 84 84
Zr1 O4 Zr2 O3 -156.2(3) 84 .
Zr1 O4 Zr2 O3 38.96(9) . 68
Zr1 O4 Zr2 O3 156.2(3) 83 68
Zr1 O4 Zr2 O3 -38.96(9) . .
Zr1 O4 Zr2 O3 -78.3(3) 84 68
Zr1 O4 Zr2 O3 78.3(3) 83 .
Zr1 O4 Zr2 Zr1 125.5(6) 84 83
Zr1 O4 Zr2 Zr1 -117.2(3) . 83
Zr1 O4 Zr2 Zr2 123.3(5) 84 83
Zr1 O4 Zr2 Zr2 -123.3(5) 83 84
Zr1 O4 Zr2 Zr2 2.25(10) 84 84
Zr1 O4 Zr2 Zr2 119.5(2) . 84
Zr1 O4 Zr2 Zr2 -2.25(10) 83 83
Zr1 O4 Zr2 Zr2 -119.5(2) . 83
Zr1 O4 Zr2 O5 -32.7(8) 84 68
Zr1 O4 Zr2 O5 84.5(6) . 68
Zr1 O4 Zr2 O5 32.7(8) 83 .
Zr1 O4 Zr2 O5 158.3(5) 84 .
Zr1 O4 Zr2 O5 -158.3(5) 83 68
Zr1 O4 Zr2 O5 -84.5(6) . .
Zr1 O3 C1 O3 5.8(3) . 48
Zr1 O3 C1 C2 -174.2(3) . .
Zr2 O4 Zr2 O6 60.5(2) 84 .
Zr2 O4 Zr2 O6 -60.5(2) 83 .
Zr2 O4 Zr2 O4 -0.9(4) 83 83
Zr2 O4 Zr2 O4 120.14(6) 84 83
Zr2 O4 Zr2 O4 0.9(4) 84 84
Zr2 O4 Zr2 O4 -120.14(6) 83 84
Zr2 O4 Zr2 O3 -80.5(2) 84 68
Zr2 O4 Zr2 O3 158.4(2) 83 68
Zr2 O4 Zr2 O3 80.5(2) 83 .
Zr2 O4 Zr2 O3 -158.4(2) 84 .
Zr2 O4 Zr2 Zr1 123.3(5) 84 83
Zr2 O4 Zr2 Zr1 2.25(10) 83 83
Zr2 O4 Zr2 Zr2 -121.0(4) 83 84
Zr2 O4 Zr2 Zr2 121.0(4) 84 83
Zr2 O4 Zr2 O5 -156.0(5) 83 68
Zr2 O4 Zr2 O5 -35.0(8) 84 68
Zr2 O4 Zr2 O5 156.0(5) 84 .
Zr2 O4 Zr2 O5 35.0(8) 83 .
Zr2 O3 C1 O3 -7.21(17) . 48
Zr2 O3 C1 C2 172.80(17) . .
Zr2 Zr1 Zr2 O6 66.4(3) 83 .
Zr2 Zr1 Zr2 O6 30.177(14) 12 .
Zr2 Zr1 Zr2 O6 -66.4(3) 84 .
Zr2 Zr1 Zr2 O4 -30.29(18) 12 83
Zr2 Zr1 Zr2 O4 126.8(4) 83 84
Zr2 Zr1 Zr2 O4 90.64(19) 12 84
Zr2 Zr1 Zr2 O4 -5.9(3) 84 84
Zr2 Zr1 Zr2 O4 -126.8(4) 84 83
Zr2 Zr1 Zr2 O4 5.9(3) 83 83
Zr2 Zr1 Zr2 O3 171.16(9) 12 68
Zr2 Zr1 Zr2 O3 152.7(3) 84 .
Zr2 Zr1 Zr2 O3 74.6(3) 84 68
Zr2 Zr1 Zr2 O3 -152.7(3) 83 68
Zr2 Zr1 Zr2 O3 -110.81(9) 12 .
Zr2 Zr1 Zr2 O3 -74.6(3) 83 .
Zr2 Zr1 Zr2 Zr1 -137.1(7) 84 83
Zr2 Zr1 Zr2 Zr1 -40.5(4) 12 83
Zr2 Zr1 Zr2 Zr1 -4.36(17) 83 83
Zr2 Zr1 Zr2 Zr2 -132.7(5) 84 83
Zr2 Zr1 Zr2 Zr2 132.7(5) 83 84
Zr2 Zr1 Zr2 Zr2 96.5(3) 12 84
Zr2 Zr1 Zr2 Zr2 -36.2(3) 12 83
Zr2 Zr1 Zr2 O5 -18.2(7) 83 .
Zr2 Zr1 Zr2 O5 18.2(7) 84 68
Zr2 Zr1 Zr2 O5 114.8(5) 12 68
Zr2 Zr1 Zr2 O5 -151.0(4) 84 .
Zr2 Zr1 Zr2 O5 151.0(4) 83 68
Zr2 Zr1 Zr2 O5 -54.4(5) 12 .
O5 Zr1 Zr2 O6 -84.6(5) 68 .
O5 Zr1 Zr2 O6 84.6(5) . .
O5 Zr1 Zr2 O4 24.1(6) . 83
O5 Zr1 Zr2 O4 -24.1(6) 68 84
O5 Zr1 Zr2 O4 145.1(5) . 84
O5 Zr1 Zr2 O4 -145.1(5) 68 83
O5 Zr1 Zr2 O3 -134.4(5) . 68
O5 Zr1 Zr2 O3 134.4(5) 68 .
O5 Zr1 Zr2 O3 -56.4(5) . .
O5 Zr1 Zr2 O3 56.4(5) 68 68
O5 Zr1 Zr2 Zr1 -155.3(4) 68 83
O5 Zr1 Zr2 Zr1 13.9(9) . 83
O5 Zr1 Zr2 Zr2 -151.0(4) 68 83
O5 Zr1 Zr2 Zr2 18.2(7) . 83
O5 Zr1 Zr2 Zr2 -18.2(7) 68 84
O5 Zr1 Zr2 Zr2 151.0(4) . 84
O5 Zr1 Zr2 O5 169.2(10) . 68
O5 Zr1 Zr2 O5 -169.2(10) 68 .
Co1 N1 C7 C8 171.0(14) . .
Co1 N1 C7 C8 -178.3(14) 80_554 .
Co1 N1 C7 C6 -11.4(17) . .
Co1 N1 C7 C6 -0.6(17) 80_554 .
Co1 O1 O2 O2 -122(2) . 54_655
Co1 O1 O2 O2 113(2) 80_554 51
Co1 O1 O2 O2 113(2) . 51
Co1 O1 O2 O2 -122(2) 80_554 54_655
O2 O1 O2 O2 126(3) 51 54_655
O2 O1 O2 O2 -126(3) 54_655 51
O2 O1 O2 O2 58(2) 9_655 54_655
O2 O1 O2 O2 -67(2) 9_655 51
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 -0.025 -0.443 -0.287 45201.5 2010.9
