# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PCN224Co
_database_code_depnum_ccdc_archive 'CCDC 1439664'
_audit_update_record             
;
2015-11-30 deposited with the CCDC.
2016-01-22 downloaded from the CCDC.
;
_audit_creation_date             2015-09-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        PCN224Co
_chemical_formula_moiety         '0.04(C576 H288 Co12 N48 O256 Zr48)'
_chemical_formula_sum            'C24 H12 Co0.50 N2 O10.67 Zr2'
_chemical_formula_weight         710.93
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_H-M_alt        'I m -3 m'
_space_group_name_Hall           '-I 4 2 3'
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'

_cell_length_a                   38.5873(13)
_cell_length_b                   38.5873(13)
_cell_length_c                   38.5873(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     57456(6)
_cell_formula_units_Z            24
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    100.01
_cell_measurement_theta_max      66.219
_cell_measurement_theta_min      3.240
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.592
_exptl_absorpt_correction_T_max  0.3180
_exptl_absorpt_correction_T_min  0.2324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0775 before and 0.0707 after correction.
The Ratio of minimum to maximum transmission is 0.7308.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.493
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8372
_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.249
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            132590
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        66.589
_diffrn_reflns_theta_max         66.589
_diffrn_reflns_theta_min         2.805
_diffrn_ambient_temperature      100.01
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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_source                   microsource
_diffrn_standards_number         .
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3748
_reflns_number_total             4730
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.812
_refine_diff_density_min         -0.714
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     104
_refine_ls_number_reflns         4730
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0974
_refine_ls_R_factor_gt           0.0861
_refine_ls_restrained_S_all      1.117
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1840P)²+69.8290P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2598
_refine_ls_wR_factor_ref         0.2743
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Others
 Fixed Sof: Zr1(0.25) Zr2(0.25)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C6(H6), C7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Co1 Co 0.2500 0.5000 0.0000 0.0842(9) Uani 1 8 d S T P . .
O1 O 0.21738(12) 0.21738(12) 0.21738(12) 0.0499(18) Uani 1 6 d S T P . .
O2 O 0.24068(14) 0.30321(17) 0.24068(14) 0.106(3) Uani 1 2 d S T P . .
N1 N 0.2506(2) 0.44979(13) 0.0000 0.093(2) Uani 1 2 d S T P . .
C1 C 0.2525(2) 0.39184(9) 0.01719(12) 0.109(3) Uani 1 1 d . . . . .
H1 H 0.2531 0.3721 0.0319 0.130 Uiso 1 1 calc R . . . .
C2 C 0.2500 0.40963(10) 0.09037(10) 0.084(3) Uani 1 2 d S T P . .
C3 C 0.2500 0.35927(10) 0.14073(10) 0.080(2) Uani 1 2 d S T P . .
C4 C 0.25143(19) 0.42728(10) 0.02791(10) 0.090(2) Uani 1 1 d . . . . .
C5 C 0.2500 0.43746(9) 0.06254(9) 0.085(3) Uani 1 2 d S T P . .
C6 C 0.2199(2) 0.36629(15) 0.12351(14) 0.101(2) Uani 1 1 d . . . . .
H6 H 0.1994 0.3538 0.1291 0.121 Uiso 1 1 calc R . . . .
C7 C 0.2190(2) 0.39217(14) 0.09727(15) 0.100(2) Uani 1 1 d . . . . .
H7 H 0.1984 0.3973 0.0850 0.119 Uiso 1 1 calc R . . . .
Zr1 Zr 0.21336(4) 0.27621(8) 0.21336(4) 0.0613(8) Uani 0.5 2 d S T P . .
Zr2 Zr 0.20391(4) 0.26822(8) 0.20391(4) 0.0583(7) Uani 0.5 2 d S T P . .
O3 O 0.22250(11) 0.31514(11) 0.17212(10) 0.0978(15) Uani 1 1 d . . . . .
O4 O 0.1972(3) 0.2490(2) 0.1521(2) 0.256(5) Uani 1 1 d . . . . .
C8 C 0.2500 0.33107(12) 0.16893(12) 0.090(3) Uani 1 2 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1 1.937(5) 79_554 ?
Co1 N1 1.937(5) 77 ?
Co1 N1 1.937(5) 6_565 ?
Co1 N1 1.937(5) . ?
O1 Zr1 2.281(5) . ?
O1 Zr1 2.280(5) 12 ?
O1 Zr1 2.280(5) 11 ?
O1 Zr2 2.095(4) . ?
O1 Zr2 2.095(4) 12 ?
O1 Zr2 2.095(4) 11 ?
O2 Zr1 1.819(10) . ?
O2 Zr1 1.994(3) 84 ?
O2 Zr1 1.994(3) 83 ?
O2 Zr2 2.183(4) 84 ?
O2 Zr2 2.418(9) . ?
O2 Zr2 2.183(4) 83 ?
N1 C4 1.384(5) . ?
N1 C4 1.384(5) 51 ?
C1 C1 1.326(9) 51 ?
C1 H1 0.9500 . ?
C1 C4 1.429(5) . ?
C2 C5 1.519(7) . ?
C2 C7 1.397(7) 46 ?
C2 C7 1.397(7) . ?
C3 C6 1.366(8) 46 ?
C3 C6 1.366(8) . ?
C3 C8 1.539(8) . ?
C4 C5 1.394(5) . ?
C5 C4 1.394(5) 46 ?
C6 H6 0.9500 . ?
C6 C7 1.422(7) . ?
C7 H7 0.9500 . ?
Zr1 O2 1.994(3) 83 ?
Zr1 O2 1.994(3) 84 ?
Zr1 Zr1 2.884(4) 84 ?
Zr1 Zr1 2.884(4) 83 ?
Zr1 Zr2 3.359(3) 84 ?
Zr1 Zr2 0.601(3) . ?
Zr1 O3 2.217(4) . ?
Zr1 O3 2.217(4) 72 ?
Zr1 O4 2.661(10) 72 ?
Zr1 O4 2.661(10) . ?
Zr2 O2 2.183(4) 83 ?
Zr2 O2 2.183(4) 84 ?
Zr2 Zr1 3.359(3) 84 ?
Zr2 Zr1 3.359(3) 83 ?
Zr2 Zr2 3.509(5) 12 ?
Zr2 O3 2.301(4) . ?
Zr2 O3 2.301(4) 72 ?
Zr2 O4 2.149(10) 72 ?
Zr2 O4 2.149(10) . ?
O3 C8 1.232(5) . ?
C8 O3 1.232(5) 46 ?

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
_geom_angle_publ_flag
N1 Co1 N1 90.008(6) 79_554 6_565 ?
N1 Co1 N1 90.008(6) 77 . ?
N1 Co1 N1 178.7(5) 6_565 . ?
N1 Co1 N1 178.7(5) 79_554 77 ?
N1 Co1 N1 90.008(6) 6_565 77 ?
N1 Co1 N1 90.008(6) 79_554 . ?
Zr1 O1 Zr1 97.5(2) 11 . ?
Zr1 O1 Zr1 97.5(2) 12 11 ?
Zr1 O1 Zr1 97.5(2) 12 . ?
Zr2 O1 Zr1 107.1(2) 12 11 ?
Zr2 O1 Zr1 107.1(2) 12 . ?
Zr2 O1 Zr1 107.1(2) 11 . ?
Zr2 O1 Zr1 15.02(9) 11 11 ?
Zr2 O1 Zr1 15.02(9) 12 12 ?
Zr2 O1 Zr1 107.1(2) . 11 ?
Zr2 O1 Zr1 107.1(2) 11 12 ?
Zr2 O1 Zr1 107.1(2) . 12 ?
Zr2 O1 Zr1 15.02(9) . . ?
Zr2 O1 Zr2 113.76(18) 12 11 ?
Zr2 O1 Zr2 113.76(18) 11 . ?
Zr2 O1 Zr2 113.76(18) 12 . ?
Zr1 O2 Zr1 98.2(3) . 83 ?
Zr1 O2 Zr1 98.2(3) . 84 ?
Zr1 O2 Zr1 118.6(3) 84 83 ?
Zr1 O2 Zr2 98.7(3) 84 . ?
Zr1 O2 Zr2 114.8(3) 84 83 ?
Zr1 O2 Zr2 15.72(10) 83 83 ?
Zr1 O2 Zr2 114.8(3) 83 84 ?
Zr1 O2 Zr2 1.01(16) . . ?
Zr1 O2 Zr2 113.8(3) . 84 ?
Zr1 O2 Zr2 98.7(3) 83 . ?
Zr1 O2 Zr2 15.72(10) 84 84 ?
Zr1 O2 Zr2 113.8(3) . 83 ?
Zr2 O2 Zr2 107.0(3) 84 83 ?
Zr2 O2 Zr2 114.3(3) 83 . ?
Zr2 O2 Zr2 114.3(3) 84 . ?
C4 N1 Co1 128.9(2) . . ?
C4 N1 Co1 128.9(2) 51 . ?
C4 N1 C4 102.2(5) 51 . ?
C1 C1 H1 126.6 51 . ?
C1 C1 C4 106.8(2) 51 . ?
C4 C1 H1 126.6 . . ?
C7 C2 C5 118.4(3) . . ?
C7 C2 C5 118.4(3) 46 . ?
C7 C2 C7 123.2(6) . 46 ?
C6 C3 C6 122.1(7) 46 . ?
C6 C3 C8 119.0(3) . . ?
C6 C3 C8 119.0(3) 46 . ?
N1 C4 C1 112.1(4) . . ?
N1 C4 C5 124.6(4) . . ?
C5 C4 C1 123.2(4) . . ?
C4 C5 C2 118.6(2) . . ?
C4 C5 C2 118.6(2) 46 . ?
C4 C5 C4 122.8(5) . 46 ?
C3 C6 H6 119.8 . . ?
C3 C6 C7 120.3(7) . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 117.1(7) . . ?
C2 C7 H7 121.5 . . ?
C6 C7 H7 121.5 . . ?
O1 Zr1 Zr1 93.60(15) . 84 ?
O1 Zr1 Zr1 93.60(15) . 83 ?
O1 Zr1 Zr2 98.53(17) . 84 ?
O1 Zr1 O4 71.5(2) . . ?
O1 Zr1 O4 71.5(2) . 72 ?
O2 Zr1 O1 68.7(2) 83 . ?
O2 Zr1 O1 119.4(2) . . ?
O2 Zr1 O1 68.7(2) 84 . ?
O2 Zr1 O2 81.8(3) . 84 ?
O2 Zr1 O2 81.8(3) . 83 ?
O2 Zr1 O2 117.6(3) 84 83 ?
O2 Zr1 Zr1 43.20(9) . 84 ?
O2 Zr1 Zr1 43.20(9) . 83 ?
O2 Zr1 Zr1 103.6(2) 84 83 ?
O2 Zr1 Zr1 38.6(3) 84 84 ?
O2 Zr1 Zr1 103.6(2) 83 84 ?
O2 Zr1 Zr1 38.6(3) 83 83 ?
O2 Zr1 Zr2 36.46(8) . 84 ?
O2 Zr1 Zr2 101.0(3) 83 84 ?
O2 Zr1 Zr2 45.4(3) 84 84 ?
O2 Zr1 O3 155.6(2) 84 . ?
O2 Zr1 O3 86.3(2) . . ?
O2 Zr1 O3 155.6(2) 83 72 ?
O2 Zr1 O3 86.3(2) . 72 ?
O2 Zr1 O3 81.37(13) 84 72 ?
O2 Zr1 O3 81.37(13) 83 . ?
O2 Zr1 O4 151.2(3) . 72 ?
O2 Zr1 O4 125.9(4) 84 . ?
O2 Zr1 O4 151.2(3) . . ?
O2 Zr1 O4 78.1(4) 83 . ?
O2 Zr1 O4 125.9(4) 83 72 ?
O2 Zr1 O4 78.1(4) 84 72 ?
Zr1 Zr1 Zr1 72.95(14) 83 84 ?
Zr1 Zr1 Zr2 6.78(7) 84 84 ?
Zr1 Zr1 Zr2 68.17(8) 83 84 ?
Zr2 Zr1 O1 64.7(6) . . ?
Zr2 Zr1 O2 175.9(7) . . ?
Zr2 Zr1 O2 100.2(4) . 84 ?
Zr2 Zr1 O2 100.2(4) . 83 ?
Zr2 Zr1 Zr1 138.7(3) . 84 ?
Zr2 Zr1 Zr1 138.7(3) . 83 ?
Zr2 Zr1 Zr2 145.3(2) . 84 ?
Zr2 Zr1 O3 90.5(4) . 72 ?
Zr2 Zr1 O3 90.5(4) . . ?
Zr2 Zr1 O4 27.9(3) . 72 ?
Zr2 Zr1 O4 27.9(3) . . ?
O3 Zr1 O1 135.44(15) . . ?
O3 Zr1 O1 135.44(15) 72 . ?
O3 Zr1 Zr1 81.35(13) 72 84 ?
O3 Zr1 Zr1 81.36(13) . 83 ?
O3 Zr1 Zr1 125.9(2) . 84 ?
O3 Zr1 Zr1 125.9(2) 72 83 ?
O3 Zr1 Zr2 81.13(16) 72 84 ?
O3 Zr1 Zr2 119.59(18) . 84 ?
O3 Zr1 O3 76.65(18) . 72 ?
O3 Zr1 O4 70.5(2) . . ?
O3 Zr1 O4 104.0(3) 72 . ?
O3 Zr1 O4 70.5(2) 72 72 ?
O3 Zr1 O4 104.0(3) . 72 ?
O4 Zr1 Zr1 114.1(3) 72 84 ?
O4 Zr1 Zr1 114.1(3) . 83 ?
O4 Zr1 Zr1 163.5(2) . 84 ?
O4 Zr1 Zr1 163.5(2) 72 83 ?
O4 Zr1 Zr2 169.73(19) . 84 ?
O4 Zr1 Zr2 120.0(3) 72 84 ?
O4 Zr1 O4 55.2(6) 72 . ?
O1 Zr2 O2 103.4(3) . . ?
O1 Zr2 O2 68.95(19) . 84 ?
O1 Zr2 O2 68.95(19) . 83 ?
O1 Zr2 Zr1 84.6(2) . 84 ?
O1 Zr2 Zr1 84.6(2) . 83 ?
O1 Zr2 Zr2 33.12(9) . 12 ?
O1 Zr2 O3 142.33(10) . . ?
O1 Zr2 O3 142.33(10) . 72 ?
O1 Zr2 O4 86.4(3) . . ?
O1 Zr2 O4 86.4(3) . 72 ?
O2 Zr2 O2 102.8(3) 84 83 ?
O2 Zr2 O2 65.6(3) 84 . ?
O2 Zr2 O2 65.6(3) 83 . ?
O2 Zr2 Zr1 85.9(2) 83 84 ?
O2 Zr2 Zr1 29.7(2) 84 84 ?
O2 Zr2 Zr1 35.94(7) . 83 ?
O2 Zr2 Zr1 35.94(7) . 84 ?
O2 Zr2 Zr1 29.7(2) 83 83 ?
O2 Zr2 Zr1 85.9(2) 84 83 ?
O2 Zr2 Zr2 88.85(10) . 12 ?
O2 Zr2 Zr2 88.72(11) 84 12 ?
O2 Zr2 Zr2 36.49(17) 83 12 ?
O2 Zr2 O3 133.3(3) 83 72 ?
O2 Zr2 O3 75.62(14) 83 . ?
O2 Zr2 O3 133.3(3) 84 . ?
O2 Zr2 O3 75.61(14) 84 72 ?
Zr1 Zr2 O1 100.3(6) . . ?
Zr1 Zr2 O2 64.1(3) . 84 ?
Zr1 Zr2 O2 64.1(3) . 83 ?
Zr1 Zr2 O2 3.1(5) . . ?
Zr1 Zr2 Zr1 34.5(2) . 83 ?
Zr1 Zr2 Zr1 34.5(2) . 84 ?
Zr1 Zr2 Zr1 61.39(11) 83 84 ?
Zr1 Zr2 Zr2 58.51(6) 83 12 ?
Zr1 Zr2 Zr2 86.2(5) . 12 ?
Zr1 Zr2 Zr2 89.31(8) 84 12 ?
Zr1 Zr2 O3 74.4(4) . . ?
Zr1 Zr2 O3 74.4(4) . 72 ?
Zr1 Zr2 O4 144.6(3) . . ?
Zr1 Zr2 O4 144.6(3) . 72 ?
O3 Zr2 O2 71.99(17) 72 . ?
O3 Zr2 O2 71.99(17) . . ?
O3 Zr2 Zr1 70.08(14) . 83 ?
O3 Zr2 Zr1 70.07(14) 72 84 ?
O3 Zr2 Zr1 105.60(16) 72 83 ?
O3 Zr2 Zr1 105.60(16) . 84 ?
O3 Zr2 Zr2 158.92(14) 72 12 ?
O3 Zr2 Zr2 109.63(9) . 12 ?
O3 Zr2 O3 73.35(18) . 72 ?
O4 Zr2 O2 147.4(4) . 84 ?
O4 Zr2 O2 86.9(4) 72 84 ?
O4 Zr2 O2 86.9(4) . 83 ?
O4 Zr2 O2 144.0(3) 72 . ?
O4 Zr2 O2 144.0(3) . . ?
O4 Zr2 O2 147.4(4) 72 83 ?
O4 Zr2 Zr1 113.6(4) 72 84 ?
O4 Zr2 Zr1 170.0(3) 72 83 ?
O4 Zr2 Zr1 170.0(3) . 84 ?
O4 Zr2 Zr1 113.6(4) . 83 ?
O4 Zr2 Zr2 80.8(3) . 12 ?
O4 Zr2 Zr2 114.4(2) 72 12 ?
O4 Zr2 O3 119.9(3) 72 . ?
O4 Zr2 O3 79.2(3) . . ?
O4 Zr2 O3 79.2(3) 72 72 ?
O4 Zr2 O3 119.9(3) . 72 ?
O4 Zr2 O4 70.0(7) 72 . ?
Zr1 O3 Zr2 15.13(9) . . ?
C8 O3 Zr1 123.1(4) . . ?
C8 O3 Zr2 135.6(4) . . ?
Zr2 O4 Zr1 7.52(9) . . ?
O3 C8 C3 115.0(3) . . ?
O3 C8 C3 115.0(3) 46 . ?
O3 C8 O3 129.9(6) 46 . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 N1 C4 C1 -178.6(6) . . . . ?
Co1 N1 C4 C5 3.9(12) . . . . ?
O1 Zr1 Zr2 O2 -60.35(18) . . . 83 ?
O1 Zr1 Zr2 O2 180.0(6) . . . . ?
O1 Zr1 Zr2 O2 60.35(18) . . . 84 ?
O1 Zr1 Zr2 Zr1 64.3(6) . . . 84 ?
O1 Zr1 Zr2 Zr1 -64.3(6) . . . 83 ?
O1 Zr1 Zr2 Zr2 -30.073(18) . . . 12 ?
O1 Zr1 Zr2 O3 141.67(9) . . . 72 ?
O1 Zr1 Zr2 O3 -141.67(9) . . . . ?
O1 Zr1 Zr2 O4 -98.4(10) . . . . ?
O1 Zr1 Zr2 O4 98.4(10) . . . 72 ?
O2 Zr1 Zr2 O1 -60.35(18) 84 . . . ?
O2 Zr1 Zr2 O1 60.35(18) 83 . . . ?
O2 Zr1 Zr2 O2 119.64(19) 84 . . . ?
O2 Zr1 Zr2 O2 120.7(4) 83 . . 84 ?
O2 Zr1 Zr2 O2 -120.7(4) 84 . . 83 ?
O2 Zr1 Zr2 O2 -119.65(18) 83 . . . ?
O2 Zr1 Zr2 Zr1 -124.6(7) 84 . . 83 ?
O2 Zr1 Zr2 Zr1 124.6(7) 83 . . 84 ?
O2 Zr1 Zr2 Zr1 3.9(4) 84 . . 84 ?
O2 Zr1 Zr2 Zr1 -3.9(4) 83 . . 83 ?
O2 Zr1 Zr2 Zr2 30.28(16) 83 . . 12 ?
O2 Zr1 Zr2 Zr2 -90.4(2) 84 . . 12 ?
O2 Zr1 Zr2 O3 -81.32(17) 83 . . . ?
O2 Zr1 Zr2 O3 81.32(17) 84 . . 72 ?
O2 Zr1 Zr2 O3 -158.0(2) 83 . . 72 ?
O2 Zr1 Zr2 O3 158.0(2) 84 . . . ?
O2 Zr1 Zr2 O4 38.0(11) 84 . . 72 ?
O2 Zr1 Zr2 O4 -158.7(9) 84 . . . ?
O2 Zr1 Zr2 O4 -38.0(11) 83 . . . ?
O2 Zr1 Zr2 O4 158.7(9) 83 . . 72 ?
N1 C4 C5 C2 178.0(6) . . . . ?
N1 C4 C5 C4 -2.0(6) . . . 46 ?
C1 C1 C4 N1 0.3(7) 51 . . . ?
C1 C1 C4 C5 177.9(5) 51 . . . ?
C1 C4 C5 C2 0.8(8) . . . . ?
C1 C4 C5 C4 -179.2(8) . . . 46 ?
C3 C6 C7 C2 -0.2(8) . . . . ?
C4 N1 C4 C1 -0.4(11) 51 . . . ?
C4 N1 C4 C5 -178.0(3) 51 . . . ?
C5 C2 C7 C6 -179.9(4) . . . . ?
C6 C3 C6 C7 0.1(4) 46 . . . ?
C6 C3 C8 O3 4.7(3) 46 . . 46 ?
C6 C3 C8 O3 -175.3(3) . . . 46 ?
C6 C3 C8 O3 -175.3(3) 46 . . . ?
C6 C3 C8 O3 4.7(3) . . . . ?
C7 C2 C5 C4 -79.0(4) . . . . ?
C7 C2 C5 C4 101.0(4) . . . 46 ?
C7 C2 C5 C4 -79.0(4) 46 . . 46 ?
C7 C2 C5 C4 101.0(4) 46 . . . ?
C7 C2 C7 C6 0.1(4) 46 . . . ?
Zr1 O2 Zr1 O1 -60.29(13) 84 . . . ?
Zr1 O2 Zr1 O1 60.29(13) 83 . . . ?
Zr1 O2 Zr1 O2 120.07(4) 83 . . 84 ?
Zr1 O2 Zr1 O2 -120.07(4) 84 . . 83 ?
Zr1 O2 Zr1 O2 0.5(2) 83 . . 83 ?
Zr1 O2 Zr1 O2 -0.5(2) 84 . . 84 ?
Zr1 O2 Zr1 Zr1 120.6(3) 83 . . 84 ?
Zr1 O2 Zr1 Zr1 -120.6(3) 84 . . 83 ?
Zr1 O2 Zr1 Zr2 121.8(3) 83 . . 84 ?
Zr1 O2 Zr1 Zr2 1.23(12) 84 . . 84 ?
Zr1 O2 Zr1 O3 -158.13(15) 83 . . 72 ?
Zr1 O2 Zr1 O3 81.29(17) 84 . . 72 ?
Zr1 O2 Zr1 O3 -81.29(17) 83 . . . ?
Zr1 O2 Zr1 O3 158.13(15) 84 . . . ?
Zr1 O2 Zr1 O4 -166.1(5) 84 . . . ?
Zr1 O2 Zr1 O4 166.1(5) 83 . . 72 ?
Zr1 O2 Zr1 O4 -45.5(6) 83 . . . ?
Zr1 O2 Zr1 O4 45.5(6) 84 . . 72 ?
Zr1 Zr1 Zr2 O1 64.3(6) 83 . . . ?
Zr1 Zr1 Zr2 O1 -64.3(6) 84 . . . ?
Zr1 Zr1 Zr2 O2 -3.9(4) 84 . . 84 ?
Zr1 Zr1 Zr2 O2 3.9(4) 83 . . 83 ?
Zr1 Zr1 Zr2 O2 115.7(6) 84 . . . ?
Zr1 Zr1 Zr2 O2 124.6(7) 83 . . 84 ?
Zr1 Zr1 Zr2 O2 -115.7(6) 83 . . . ?
Zr1 Zr1 Zr2 O2 -124.6(7) 84 . . 83 ?
Zr1 Zr1 Zr2 Zr1 128.5(11) 83 . . 84 ?
Zr1 Zr1 Zr2 Zr1 -128.5(11) 84 . . 83 ?
Zr1 Zr1 Zr2 Zr2 -94.3(6) 84 . . 12 ?
Zr1 Zr1 Zr2 Zr2 34.2(6) 83 . . 12 ?
Zr1 Zr1 Zr2 O3 154.1(6) 84 . . . ?
Zr1 Zr1 Zr2 O3 77.4(5) 84 . . 72 ?
Zr1 Zr1 Zr2 O3 -77.4(5) 83 . . . ?
Zr1 Zr1 Zr2 O3 -154.1(6) 83 . . 72 ?
Zr1 Zr1 Zr2 O4 162.6(5) 83 . . 72 ?
Zr1 Zr1 Zr2 O4 -34.1(15) 83 . . . ?
Zr1 Zr1 Zr2 O4 34.1(15) 84 . . 72 ?
Zr1 Zr1 Zr2 O4 -162.7(5) 84 . . . ?
Zr1 O3 C8 C3 -174.76(16) . . . . ?
Zr1 O3 C8 O3 5.24(16) . . . 46 ?
Zr2 O2 Zr1 O1 61.52(15) 83 . . . ?
Zr2 O2 Zr1 O1 180.0(6) . . . . ?
Zr2 O2 Zr1 O1 -61.52(15) 84 . . . ?
Zr2 O2 Zr1 O2 121.30(12) 83 . . 84 ?
Zr2 O2 Zr1 O2 -121.30(12) 84 . . 83 ?
Zr2 O2 Zr1 O2 1.7(2) 83 . . 83 ?
Zr2 O2 Zr1 O2 -120.22(9) . . . 84 ?
Zr2 O2 Zr1 O2 120.22(11) . . . 83 ?
Zr2 O2 Zr1 O2 -1.7(2) 84 . . 84 ?
Zr2 O2 Zr1 Zr1 -121.8(3) 84 . . 83 ?
Zr2 O2 Zr1 Zr1 -119.71(15) . . . 84 ?
Zr2 O2 Zr1 Zr1 -1.23(12) 84 . . 84 ?
Zr2 O2 Zr1 Zr1 1.23(12) 83 . . 83 ?
Zr2 O2 Zr1 Zr1 119.71(14) . . . 83 ?
Zr2 O2 Zr1 Zr1 121.8(3) 83 . . 84 ?
Zr2 O2 Zr1 Zr2 -118.48(16) . . . 84 ?
Zr2 O2 Zr1 Zr2 123.0(3) 83 . . 84 ?
Zr2 O2 Zr1 O3 -38.42(9) . . . 72 ?
Zr2 O2 Zr1 O3 -80.06(16) 83 . . . ?
Zr2 O2 Zr1 O3 38.42(10) . . . . ?
Zr2 O2 Zr1 O3 80.06(16) 84 . . 72 ?
Zr2 O2 Zr1 O3 156.90(19) 84 . . . ?
Zr2 O2 Zr1 O3 -156.90(19) 83 . . 72 ?
Zr2 O2 Zr1 O4 -44.3(6) 83 . . . ?
Zr2 O2 Zr1 O4 44.3(6) 84 . . 72 ?
Zr2 O2 Zr1 O4 74.2(6) . . . . ?
Zr2 O2 Zr1 O4 -74.2(6) . . . 72 ?
Zr2 O2 Zr1 O4 167.3(5) 83 . . 72 ?
Zr2 O2 Zr1 O4 -167.3(5) 84 . . . ?
Zr2 Zr1 Zr2 O1 -66.7(9) 84 . . . ?
Zr2 Zr1 Zr2 O2 -6.3(7) 84 . . 84 ?
Zr2 Zr1 Zr2 O2 -127.0(10) 84 . . 83 ?
Zr2 Zr1 Zr2 O2 113.3(9) 84 . . . ?
Zr2 Zr1 Zr2 Zr1 -2.4(3) 84 . . 84 ?
Zr2 Zr1 Zr2 Zr1 -130.9(14) 84 . . 83 ?
Zr2 Zr1 Zr2 Zr2 -96.7(9) 84 . . 12 ?
Zr2 Zr1 Zr2 O3 75.0(8) 84 . . 72 ?
Zr2 Zr1 Zr2 O3 151.7(9) 84 . . . ?
Zr2 Zr1 Zr2 O4 31.7(18) 84 . . 72 ?
Zr2 Zr1 Zr2 O4 -165.0(4) 84 . . . ?
Zr2 O3 C8 C3 174.0(3) . . . . ?
Zr2 O3 C8 O3 -6.0(3) . . . 46 ?
O3 Zr1 Zr2 O1 141.67(9) . . . . ?
O3 Zr1 Zr2 O1 -141.67(9) 72 . . . ?
O3 Zr1 Zr2 O2 38.33(10) 72 . . . ?
O3 Zr1 Zr2 O2 -158.0(2) . . . 84 ?
O3 Zr1 Zr2 O2 -38.33(9) . . . . ?
O3 Zr1 Zr2 O2 -81.32(17) 72 . . 84 ?
O3 Zr1 Zr2 O2 81.32(17) . . . 83 ?
O3 Zr1 Zr2 O2 158.0(2) 72 . . 83 ?
O3 Zr1 Zr2 Zr1 77.4(5) . . . 83 ?
O3 Zr1 Zr2 Zr1 -77.4(5) 72 . . 84 ?
O3 Zr1 Zr2 Zr1 154.1(6) 72 . . 83 ?
O3 Zr1 Zr2 Zr1 -154.1(6) . . . 84 ?
O3 Zr1 Zr2 Zr2 -171.74(10) 72 . . 12 ?
O3 Zr1 Zr2 Zr2 111.60(8) . . . 12 ?
O3 Zr1 Zr2 O3 -76.66(18) . . . 72 ?
O3 Zr1 Zr2 O3 76.66(18) 72 . . . ?
O3 Zr1 Zr2 O4 -43.3(10) 72 . . 72 ?
O3 Zr1 Zr2 O4 119.9(9) 72 . . . ?
O3 Zr1 Zr2 O4 -120.0(9) . . . 72 ?
O3 Zr1 Zr2 O4 43.3(10) . . . . ?
O4 Zr1 Zr2 O1 98.4(10) . . . . ?
O4 Zr1 Zr2 O1 -98.4(10) 72 . . . ?
O4 Zr1 Zr2 O2 158.7(9) . . . 84 ?
O4 Zr1 Zr2 O2 38.0(11) . . . 83 ?
O4 Zr1 Zr2 O2 -38.0(11) 72 . . 84 ?
O4 Zr1 Zr2 O2 81.6(10) 72 . . . ?
O4 Zr1 Zr2 O2 -158.7(9) 72 . . 83 ?
O4 Zr1 Zr2 O2 -81.6(10) . . . . ?
O4 Zr1 Zr2 Zr1 -34.1(15) 72 . . 84 ?
O4 Zr1 Zr2 Zr1 34.1(15) . . . 83 ?
O4 Zr1 Zr2 Zr1 162.7(5) . . . 84 ?
O4 Zr1 Zr2 Zr1 -162.6(5) 72 . . 83 ?
O4 Zr1 Zr2 Zr2 -128.4(10) 72 . . 12 ?
O4 Zr1 Zr2 Zr2 68.3(10) . . . 12 ?
O4 Zr1 Zr2 O3 120.0(10) 72 . . . ?
O4 Zr1 Zr2 O3 -119.9(9) . . . 72 ?
O4 Zr1 Zr2 O3 43.3(10) 72 . . 72 ?
O4 Zr1 Zr2 O3 -43.3(10) . . . . ?
O4 Zr1 Zr2 O4 -163(2) . . . 72 ?
O4 Zr1 Zr2 O4 163(2) 72 . . . ?
C8 C3 C6 C7 -179.9(4) . . . . ?

_smtbx_masks_special_details     ?
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
_smtbx_masks_void_content
1 0.104 -0.837 -0.492 46084.8 3688.4 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PCN224CoO2
_audit_block_doi                 10.5517/cc1kl9ct
_database_code_depnum_ccdc_archive 'CCDC 1447556'
_audit_update_record             
;
2016-01-15 deposited with the CCDC.
2016-01-22 downloaded from the CCDC.
;
_audit_creation_date             2016-01-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_chemical_name_common            ?
_chemical_name_systematic        PCN224CoO2
_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_melting_point          ?
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'

_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.
;
_space_group_crystal_system      cubic
_space_group_IT_number           229
_space_group_name_H-M_alt        'I m -3 m'
_space_group_name_Hall           '-I 4 2 3'
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'

_cell_length_a                   38.6198(10)
_cell_length_b                   38.6198(10)
_cell_length_c                   38.6198(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     57601(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9900
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      65.20
_cell_measurement_theta_min      6.68
_shelx_estimated_absorpt_T_max   0.439
_shelx_estimated_absorpt_T_min   0.352
_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_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    0.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   microsource
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3584
_reflns_number_total             4619
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         2.207
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_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_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0988
_refine_ls_restrained_S_all      1.347
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
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_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
_geom_angle_publ_flag
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_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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
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 ?

_smtbx_masks_special_details     ?
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
_smtbx_masks_void_content
1 -0.025 -0.443 -0.287 45201.5 2010.9 ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'

