#------------------------------------------------------------------------------
#$Date: 2015-12-10 14:39:00 +0200 (Thu, 10 Dec 2015) $
#$Revision: 171417 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/81/7118151.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_7118151
loop_
_publ_author_name
'Vladimir Bulicanu'
'Kasper S. Pedersen'
'Mathieu Rouzieres'
'Jesper Bendix'
'Pierre Dechambenoit'
'Rodolphe Clerac'
'Elizabeth A. Hillard'
_publ_section_title
;
 One-dimensional coordination polymers of [Co3(dpa)4]²⁺ and [MF6]²⁻ (M
 = ReIV, ZrIV and SnIV)
;
_journal_name_full               Chem.Commun.
_journal_page_first              17748
_journal_paper_doi               10.1039/C5cc06704A
_journal_volume                  51
_journal_year                    2015
_chemical_compound_source        no
_chemical_formula_moiety         C40H32Co3F6N12Zr,2(ONC3H7)
_chemical_formula_sum            'C46 H46 Co3 F6 N14 O2 Zr'
_chemical_formula_weight         1208.98
_chemical_melting_point          ?
_chemical_name_common            'catena-[Co3(dpa)4ZrF6] DMF solvate'
_chemical_properties_physical    Moisture-sensitive
_space_group_crystal_system      tetragonal
_space_group_IT_number           130
_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c'
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-07-29 deposited with the CCDC.
2015-10-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6527(4)
_cell_length_b                   13.6527(4)
_cell_length_c                   25.7947(8)
_cell_measurement_reflns_used    9420
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      26.33
_cell_measurement_theta_min      2.17
_cell_volume                     4808.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXS-2013
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0643
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            85142
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.342
_diffrn_reflns_theta_min         2.110
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.307
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6978
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.670
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2444
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method
'liquid-liquid diffusion of starting materials'
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.799
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2729
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0496
_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)+(0.0350P)²+23.3101P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1331
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                1755
_reflns_number_total             2729
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc06704a2.cif
_cod_data_source_block           compound_2_Zr
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

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

Automatic conversion script
Id: cif_fix_values 4093 2015-10-18 17:28:56Z antanas 
;
_cod_original_cell_volume        4808.0(3)
_cod_database_code               7118151
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y+1/2, z'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'
'x-1/2, y-1/2, -z'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-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
Zr1 Zr 0.2500 0.2500 0.79894(3) 0.0234(2) Uani 1 4 d S T P . .
Co1 Co 0.2500 0.2500 0.95920(4) 0.0197(2) Uani 1 4 d S T P B .
Co2 Co 0.2500 0.2500 0.63612(4) 0.0225(3) Uani 1 4 d S T P . .
Co3 Co 0.2500 0.2500 1.04741(4) 0.0226(3) Uani 1 4 d S T P . .
F1 F 0.2500 0.2500 0.87789(16) 0.0270(10) Uani 1 4 d S T P . .
N3 N 0.3481(3) 0.1450(3) 0.63238(11) 0.0280(8) Uani 1 1 d . . . . .
F3 F 0.1655(3) 0.3673(3) 0.80010(11) 0.0591(10) Uani 1 1 d . . . . .
N1 N 0.2579(3) 0.1076(3) 0.96260(11) 0.0247(8) Uani 1 1 d . . . . .
C4 C 0.2444(5) -0.0472(4) 0.92034(17) 0.0440(13) Uani 1 1 d . . . . .
H4 H 0.2291 -0.0835 0.8900 0.053 Uiso 1 1 calc R U . A 1
C5A C 0.2311(4) 0.0511(6) 0.9210(3) 0.0251(14) Uani 0.8 1 d . . P B 1
H5A H 0.2023 0.0819 0.8917 0.030 Uiso 0.8 1 calc R U P B 1
C7A C 0.4662(6) 0.0484(7) 0.5850(4) 0.035(2) Uani 0.8 1 d . . P C 1
H7A H 0.5016 0.0362 0.5540 0.042 Uiso 0.8 1 calc R U P C 1
C8A C 0.4793(12) -0.0126(8) 0.6274(7) 0.042(3) Uani 0.8 1 d . . P C 1
H8A H 0.5214 -0.0678 0.6253 0.050 Uiso 0.8 1 calc R U P C 1
F2 F 0.2500 0.2500 0.71971(16) 0.0281(11) Uani 1 4 d S T P . .
N2A N 0.3122(3) 0.1243(3) 1.04722(15) 0.0213(8) Uani 0.8 1 d . . P B 1
C1A C 0.2953(4) 0.0632(4) 1.0064(2) 0.0214(11) Uani 0.8 1 d . . P B 1
C2A C 0.3046(4) -0.0405(4) 1.0071(2) 0.0313(13) Uani 0.8 1 d . . P B 1
H2A H 0.3277 -0.0721 1.0376 0.038 Uiso 0.8 1 calc R U P B 1
C3A C 0.2806(5) -0.0957(7) 0.9643(4) 0.0348(17) Uani 0.8 1 d . . P B 1
H3A H 0.2883 -0.1649 0.9645 0.042 Uiso 0.8 1 calc R U P B 1
C6A C 0.4001(5) 0.1293(5) 0.5874(3) 0.0259(14) Uani 0.8 1 d . . P C 1
C9A C 0.4290(6) 0.0090(6) 0.6737(3) 0.0450(19) Uani 0.8 1 d . . P C 1
H9A H 0.4407 -0.0284 0.7041 0.054 Uiso 0.8 1 calc R U P C 1
C10A C 0.3630(6) 0.0843(5) 0.6742(3) 0.0367(16) Uani 0.8 1 d . . P C 1
H10A H 0.3258 0.0952 0.7048 0.044 Uiso 0.8 1 calc R U P C 1
N2B N 0.3820(13) 0.2013(14) 1.0468(6) 0.0213(8) Uani 0.2 1 d . . P B .
C1B C 0.2327(15) 0.0603(17) 1.0063(8) 0.0214(11) Uani 0.2 1 d . . P B 2
C2B C 0.2334(15) -0.0371(18) 1.0091(9) 0.0313(13) Uani 0.2 1 d . . P B 2
H2B H 0.2252 -0.0709 1.0410 0.038 Uiso 0.2 1 calc R U P B 2
C10B C 0.396(3) 0.120(2) 0.6712(13) 0.0367(16) Uani 0.2 1 d . . P C 2
H10B H 0.3819 0.1536 0.7027 0.044 Uiso 0.2 1 calc R U P C 2
C6B C 0.374(3) 0.101(3) 0.5885(14) 0.0259(14) Uani 0.2 1 d . . P C 2
C9B C 0.469(3) 0.046(2) 0.6730(13) 0.0450(19) Uani 0.2 1 d . . P C 2
H9B H 0.4980 0.0242 0.7046 0.054 Uiso 0.2 1 calc R U P C 2
C3B C 0.246(2) -0.085(4) 0.964(2) 0.0348(17) Uani 0.2 1 d . . P B 2
H3B H 0.2582 -0.1534 0.9654 0.042 Uiso 0.2 1 calc R U P B 2
C5B C 0.265(2) 0.057(3) 0.9254(15) 0.0251(14) Uani 0.2 1 d . . P B 2
H5B H 0.2859 0.0891 0.8947 0.030 Uiso 0.2 1 calc R U P B 2
C8B C 0.492(6) 0.012(4) 0.632(3) 0.042(3) Uani 0.2 1 d . . P C 2
H8B H 0.5487 -0.0284 0.6298 0.050 Uiso 0.2 1 calc R U P C 2
C7B C 0.438(3) 0.029(4) 0.5856(19) 0.035(2) Uani 0.2 1 d . . P C 2
H7B H 0.4483 -0.0082 0.5550 0.042 Uiso 0.2 1 calc R U P C 2
O1 O 0.2642(15) -0.2099(15) 1.1510(6) 0.160(8) Uani 0.5 1 d . U P . .
C11 C 0.2983(10) -0.0768(9) 1.2691(4) 0.144(5) Uani 1 1 d . U . . .
N5 N 0.3294(13) -0.1469(11) 1.2250(5) 0.097(4) Uani 0.5 1 d . U P . .
C12 C 0.2608(18) -0.152(2) 1.1876(8) 0.132(7) Uani 0.5 1 d . U P . .
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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
H H 0.0000 0.0000 '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
F3 Zr1 F3 89.987(3) . 3
F3 Zr1 F3 89.987(3) . 2
F3 Zr1 F3 178.27(16) 3 2
F3 Zr1 F3 178.27(16) . 6
F3 Zr1 F3 89.987(3) 3 6
F3 Zr1 F3 89.987(3) 2 6
F3 Zr1 F1 89.13(8) . .
F3 Zr1 F1 89.14(8) 3 .
F3 Zr1 F1 89.14(8) 2 .
F3 Zr1 F1 89.14(8) 6 .
F3 Zr1 F2 90.87(8) . .
F3 Zr1 F2 90.86(8) 3 .
F3 Zr1 F2 90.86(8) 2 .
F3 Zr1 F2 90.86(8) 6 .
F1 Zr1 F2 180.0 . .
N1 Co1 N1 89.885(9) . 2
N1 Co1 N1 174.85(19) . 6
N1 Co1 N1 89.884(9) 2 6
N1 Co1 N1 89.883(9) . 3
N1 Co1 N1 174.85(19) 2 3
N1 Co1 N1 89.884(9) 6 3
N1 Co1 F1 92.58(9) . .
N1 Co1 F1 92.58(9) 2 .
N1 Co1 F1 92.58(9) 6 .
N1 Co1 F1 92.58(9) 3 .
N1 Co1 Co3 87.42(9) . .
N1 Co1 Co3 87.42(9) 2 .
N1 Co1 Co3 87.42(9) 6 .
N1 Co1 Co3 87.42(9) 3 .
F1 Co1 Co3 180.0 . .
N3 Co2 N3 174.37(18) 3 2
N3 Co2 N3 89.862(9) 3 6
N3 Co2 N3 89.862(9) 2 6
N3 Co2 N3 89.862(9) 3 .
N3 Co2 N3 89.862(9) 2 .
N3 Co2 N3 174.37(18) 6 .
N3 Co2 F2 92.81(9) 3 .
N3 Co2 F2 92.81(9) 2 .
N3 Co2 F2 92.81(9) 6 .
N3 Co2 F2 92.81(9) . .
N3 Co2 Co3 87.19(9) 3 12_655
N3 Co2 Co3 87.19(9) 2 12_655
N3 Co2 Co3 87.19(9) 6 12_655
N3 Co2 Co3 87.19(9) . 12_655
F2 Co2 Co3 180.0 . 12_655
N2A Co3 N2A 179.7(2) 3 2
N2A Co3 N2A 90.000(2) 3 6
N2A Co3 N2A 90.000(2) 2 6
N2A Co3 N2A 90.000(3) 3 .
N2A Co3 N2A 89.999(2) 2 .
N2A Co3 N2A 179.7(2) 6 .
N2A Co3 N2B 43.4(5) 3 3
N2A Co3 N2B 136.6(5) 2 3
N2A Co3 N2B 133.4(5) 6 3
N2A Co3 N2B 46.6(5) . 3
N2A Co3 N2B 136.6(5) 3 2
N2A Co3 N2B 43.4(5) 2 2
N2A Co3 N2B 46.6(5) 6 2
N2A Co3 N2B 133.4(5) . 2
N2B Co3 N2B 179.0(10) 3 2
N2A Co3 N2B 46.6(5) 3 6
N2A Co3 N2B 133.4(5) 2 6
N2A Co3 N2B 43.4(5) 6 6
N2A Co3 N2B 136.6(6) . 6
N2B Co3 N2B 89.996(15) 3 6
N2B Co3 N2B 89.996(10) 2 6
N2A Co3 N2B 133.4(5) 3 .
N2A Co3 N2B 46.6(5) 2 .
N2A Co3 N2B 136.6(6) 6 .
N2A Co3 N2B 43.4(5) . .
N2B Co3 N2B 89.996(10) 3 .
N2B Co3 N2B 89.996(15) 2 .
N2B Co3 N2B 179.0(10) 6 .
N2A Co3 Co1 89.85(12) 3 .
N2A Co3 Co1 89.85(12) 2 .
N2A Co3 Co1 89.85(12) 6 .
N2A Co3 Co1 89.85(12) . .
N2B Co3 Co1 89.5(5) 3 .
N2B Co3 Co1 89.5(5) 2 .
N2B Co3 Co1 89.5(5) 6 .
N2B Co3 Co1 89.5(5) . .
N2A Co3 Co2 90.15(12) 3 12_656
N2A Co3 Co2 90.15(12) 2 12_656
N2A Co3 Co2 90.15(12) 6 12_656
N2A Co3 Co2 90.15(12) . 12_656
N2B Co3 Co2 90.5(5) 3 12_656
N2B Co3 Co2 90.5(5) 2 12_656
N2B Co3 Co2 90.5(5) 6 12_656
N2B Co3 Co2 90.5(5) . 12_656
Co1 Co3 Co2 180.0 . 12_656
Zr1 F1 Co1 180.0 . .
C10B N3 C6B 115(2) . .
C10A N3 C6A 119.4(5) . .
C10B N3 Co2 121.1(17) . .
C6B N3 Co2 123.5(17) . .
C10A N3 Co2 120.1(4) . .
C6A N3 Co2 120.4(4) . .
C5B N1 C1B 115(2) . .
C5A N1 C1A 119.5(5) . .
C5B N1 Co1 123(2) . .
C1B N1 Co1 120.2(10) . .
C5A N1 Co1 120.7(4) . .
C1A N1 Co1 119.7(3) . .
C5A C4 C3A 120.3(6) . .
C3B C4 C5B 109(3) . .
C5A C4 H4 119.8 . .
C3A C4 H4 119.8 . .
C4 C5A N1 122.1(6) . .
C4 C5A H5A 119.0 . .
N1 C5A H5A 119.0 . .
C8A C7A C6A 120.8(10) . .
C8A C7A H7A 119.6 . .
C6A C7A H7A 119.6 . .
C7A C8A C9A 118.7(12) . .
C7A C8A H8A 120.6 . .
C9A C8A H8A 120.6 . .
Zr1 F2 Co2 180.0 . .
C6A N2A C1A 122.8(5) 15_666 .
C6A N2A N2B 78.0(8) 15_666 .
C1A N2A N2B 124.1(8) . .
C6A N2A N2B 125.6(8) 15_666 3
C1A N2A N2B 77.9(8) . 3
N2B N2A N2B 135.5(14) . 3
C6A N2A Co3 118.8(4) 15_666 .
C1A N2A Co3 118.4(4) . .
N2B N2A Co3 68.6(8) . .
N2B N2A Co3 67.0(7) 3 .
N2A C1A N1 115.2(5) . .
N2A C1A C2A 125.7(5) . .
N1 C1A C2A 118.8(5) . .
N2A C1A N2B 54.8(6) . 3
N1 C1A N2B 91.5(6) . 3
C2A C1A N2B 117.7(7) . 3
C3A C2A C1A 120.9(6) . .
C3A C2A H2A 119.5 . .
C1A C2A H2A 119.5 . .
C2A C3A C4 118.3(7) . .
C2A C3A H3A 120.9 . .
C4 C3A H3A 120.9 . .
N2A C6A N3 115.3(6) 15_665 .
N2A C6A C7A 125.5(7) 15_665 .
N3 C6A C7A 118.8(7) . .
N2A C6A N2B 52.8(6) 15_665 15_665
N3 C6A N2B 96.4(7) . 15_665
C7A C6A N2B 114.0(8) . 15_665
C10A C9A C8A 119.2(9) . .
C10A C9A H9A 120.4 . .
C8A C9A H9A 120.4 . .
C9A C10A N3 122.9(7) . .
C9A C10A H10A 118.6 . .
N3 C10A H10A 118.6 . .
C1B N2B C6B 132(2) 2 15_666
N2A N2B N2A 134.5(14) . 2
N2A N2B C6A 49.3(6) . 15_666
N2A N2B C6A 141.5(12) 2 15_666
N2A N2B C1A 143.6(12) . 2
N2A N2B C1A 47.3(6) 2 2
C6A N2B C1A 160.7(12) 15_666 2
C1B N2B Co3 115.8(14) 2 .
N2A N2B Co3 68.0(8) . .
C6B N2B Co3 112.1(17) 15_666 .
N2A N2B Co3 66.5(7) 2 .
C6A N2B Co3 100.7(9) 15_666 .
C1A N2B Co3 98.4(9) 2 .
C2B C1B N1 122(2) . .
C2B C1B N2B 122(2) . 3
N1 C1B N2B 116.2(18) . 3
C1B C2B C3B 116(3) . .
C1B C2B H2B 122.1 . .
C3B C2B H2B 122.1 . .
N3 C10B C9B 126(3) . .
N3 C10B H10B 117.0 . .
C9B C10B H10B 117.0 . .
C7B C6B N3 124(4) . .
C7B C6B N2B 122(4) . 15_665
N3 C6B N2B 111(3) . 15_665
C8B C9B C10B 115(5) . .
C8B C9B H9B 122.4 . .
C10B C9B H9B 122.4 . .
C4 C3B C2B 126(4) . .
C4 C3B H3B 117.2 . .
C2B C3B H3B 117.2 . .
N1 C5B C4 129(3) . .
N1 C5B H5B 115.6 . .
C4 C5B H5B 115.6 . .
C9B C8B C7B 123(7) . .
C9B C8B H8B 118.4 . .
C7B C8B H8B 118.4 . .
C6B C7B C8B 115(5) . .
C6B C7B H7B 122.4 . .
C8B C7B H7B 122.4 . .
O1 O1 C12 126.3(17) 6_545 .
N5 C11 N5 53.6(10) 7_547 .
C12 N5 N5 145.8(15) . 7_547
C12 N5 C11 130.3(17) . 7_547
N5 N5 C11 65.3(12) 7_547 7_547
C12 N5 C11 111.6(17) . .
N5 N5 C11 61.1(11) 7_547 .
C11 N5 C11 118.0(13) 7_547 .
O1 C12 N5 124(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zr1 F3 1.973(3) .
Zr1 F3 1.973(3) 3
Zr1 F3 1.973(3) 2
Zr1 F3 1.973(3) 6
Zr1 F1 2.037(4) .
Zr1 F2 2.044(4) .
Co1 N1 1.949(4) .
Co1 N1 1.949(4) 2
Co1 N1 1.949(4) 6
Co1 N1 1.949(4) 3
Co1 F1 2.097(4) .
Co1 Co3 2.2752(13) .
Co2 N3 1.964(4) 3
Co2 N3 1.964(4) 2
Co2 N3 1.964(4) 6
Co2 N3 1.964(4) .
Co2 F2 2.156(4) .
Co2 Co3 2.2884(13) 12_655
Co3 N2A 1.914(5) 3
Co3 N2A 1.914(5) 2
Co3 N2A 1.914(5) 6
Co3 N2A 1.915(5) .
Co3 N2B 1.922(19) 3
Co3 N2B 1.922(19) 2
Co3 N2B 1.922(19) 6
Co3 N2B 1.922(19) .
Co3 Co2 2.2884(13) 12_656
N3 C10B 1.24(3) .
N3 C6B 1.33(4) .
N3 C10A 1.376(7) .
N3 C6A 1.376(8) .
N1 C5B 1.18(4) .
N1 C1B 1.34(2) .
N1 C5A 1.371(8) .
N1 C1A 1.380(6) .
C4 C3B 1.23(5) .
C4 C5A 1.354(10) .
C4 C3A 1.404(11) .
C4 C5B 1.46(4) .
C4 H4 0.9500 .
C5A H5A 0.9500 .
C7A C8A 1.39(2) .
C7A C6A 1.428(14) .
C7A H7A 0.9500 .
C8A C9A 1.408(19) .
C8A H8A 0.9500 .
N2A C6A 1.351(9) 15_666
N2A C1A 1.363(7) .
N2A N2B 1.419(18) .
N2A N2B 1.517(18) 3
C1A C2A 1.422(8) .
C1A N2B 1.815(19) 3
C2A C3A 1.376(13) .
C2A H2A 0.9500 .
C3A H3A 0.9500 .
C6A N2A 1.351(9) 15_665
C6A N2B 1.743(19) 15_665
C9A C10A 1.367(11) .
C9A H9A 0.9500 .
C10A H10A 0.9500 .
N2B C1B 1.38(3) 2
N2B C6B 1.50(4) 15_666
N2B N2A 1.517(18) 2
N2B C6A 1.743(19) 15_666
N2B C1A 1.815(19) 2
C1B C2B 1.33(3) .
C1B N2B 1.38(3) 3
C2B C3B 1.35(6) .
C2B H2B 0.9500 .
C10B C9B 1.43(5) .
C10B H10B 0.9500 .
C6B C7B 1.32(7) .
C6B N2B 1.50(4) 15_665
C9B C8B 1.20(8) .
C9B H9B 0.9500 .
C3B H3B 0.9500 .
C5B H5B 0.9500 .
C8B C7B 1.41(10) .
C8B H8B 0.9500 .
C7B H7B 0.9500 .
O1 O1 1.16(4) 6_545
O1 C12 1.23(2) .
C11 N5 1.491(18) 7_547
C11 N5 1.546(17) .
N5 C12 1.35(2) .
N5 N5 1.37(3) 7_547
N5 C11 1.491(18) 7_547
