#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:56:50 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289503 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/47/7714760.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_7714760
loop_
_publ_author_name
'Maryunina, Kseniya'
'Nigomedyanova, Daria'
'Morozov, Vitaly'
'Smirnova, Kristina'
'Letyagin, Gleb'
'Romanenko, Galina'
'Efimov, Nikolay'
'Bogomyakov, Artem'
'Ovcharenko, Victor'
_publ_section_title
;
 Ferrocenyl-substituted nitronyl nitroxide in the design of
 one-dimensional magnets.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1714
_journal_page_last               1721
_journal_paper_doi               10.1039/d3dt03858k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C27 H23 Co F12 Fe N2 O6'
_chemical_formula_weight         814.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-09-28 deposited with the CCDC.	2023-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.601(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.2966(11)
_cell_length_b                   15.5154(13)
_cell_length_c                   14.4767(12)
_cell_measurement_reflns_used    3847
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      19.52
_cell_measurement_theta_min      2.50
_cell_volume                     3189.9(5)
_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-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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  0.0672
_diffrn_reflns_av_unetI/netI     0.1101
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31177
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.314
_diffrn_reflns_theta_min         1.931
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       block
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.478
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         7926
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1460
_refine_ls_R_factor_gt           0.0542
_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)+(0.0387P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.1179
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3741
_reflns_number_total             7926
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03858k2.cif
_cod_data_source_block           2220
_cod_depositor_comments
'Adding full bibliography for 7714760--7714766.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7714760
_shelx_shelxl_version_number     2018/3
_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'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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
Co Co 0.79214(3) 0.16476(3) 0.27943(3) 0.03630(16) Uani 1 1 d . . . . .
O1 O 0.77384(16) 0.09290(15) 0.16165(17) 0.0451(7) Uani 1 1 d . . . . .
C1 C 0.7977(4) 0.0335(5) 0.0187(4) 0.0854(19) Uani 1 1 d . . . . .
F1 F 0.7302(6) -0.0229(6) 0.0263(5) 0.163(3) Uani 0.756(5) 1 d . . P A 1
F3 F 0.7614(7) 0.0932(4) -0.0392(3) 0.134(2) Uani 0.756(5) 1 d . . P A 1
F2 F 0.8579(3) -0.0096(5) -0.0243(4) 0.1101(19) Uani 0.756(5) 1 d . U P A 1
F1A F 0.8589(17) 0.0575(17) -0.0446(15) 0.163(3) Uani 0.244(5) 1 d . . P A 2
F2A F 0.7192(14) 0.043(2) 0.0013(16) 0.1101(19) Uani 0.244(5) 1 d . U P A 2
F3A F 0.813(2) -0.0466(13) 0.0256(12) 0.134(2) Uani 0.244(5) 1 d . . P A 2
C2 C 0.8363(3) 0.0726(2) 0.1120(3) 0.0467(10) Uani 1 1 d . . . . .
C3 C 0.9331(3) 0.0830(3) 0.1307(3) 0.0525(11) Uani 1 1 d . . . . .
H3A H 0.971475 0.068773 0.085332 0.063 Uiso 1 1 calc R U . . .
C4 C 0.9734(2) 0.1140(2) 0.2157(3) 0.0419(10) Uani 1 1 d . . . . .
C5 C 1.0818(3) 0.1154(5) 0.2321(4) 0.0677(14) Uani 1 1 d . . . . .
F4 F 1.1139(19) 0.151(2) 0.1578(19) 0.130(11) Uani 0.5 1 d . . P B 1
F5 F 1.1121(18) 0.0387(16) 0.238(2) 0.130(10) Uani 0.5 1 d . . P B 1
F6 F 1.1159(15) 0.1709(15) 0.3072(18) 0.081(5) Uani 0.5 1 d . . P B 1
F4A F 1.1244(19) 0.129(2) 0.1594(16) 0.095(6) Uani 0.5 1 d . . P B 2
F5A F 1.1163(18) 0.0402(18) 0.2692(18) 0.115(8) Uani 0.5 1 d . . P B 2
F6A F 1.1103(15) 0.165(2) 0.2888(19) 0.124(9) Uani 0.5 1 d . . P B 2
O2 O 0.93418(15) 0.13667(15) 0.28372(17) 0.0407(6) Uani 1 1 d . . . . .
O3 O 0.83581(15) 0.20817(15) 0.41009(17) 0.0427(6) Uani 1 1 d . . . . .
C6 C 0.8373(4) 0.2500(4) 0.5649(3) 0.0575(12) Uani 1 1 d . . . . .
F7 F 0.7879(12) 0.2792(13) 0.6296(10) 0.109(7) Uani 0.5 1 d . . P C 1
F8 F 0.8758(10) 0.1790(8) 0.6007(9) 0.091(4) Uani 0.5 1 d . . P C 1
F9 F 0.9088(10) 0.3003(9) 0.5627(12) 0.111(7) Uani 0.5 1 d . . P C 1
F7A F 0.8075(13) 0.3194(12) 0.6009(10) 0.115(6) Uani 0.5 1 d . . P C 2
F8A F 0.8232(13) 0.1860(12) 0.6174(10) 0.148(8) Uani 0.5 1 d . . P C 2
F9A F 0.9251(8) 0.2584(15) 0.5649(11) 0.131(8) Uani 0.5 1 d . . P C 2
C7 C 0.7850(3) 0.2354(2) 0.4681(3) 0.0412(10) Uani 1 1 d . . . . .
C8 C 0.6888(3) 0.2522(3) 0.4532(3) 0.0519(11) Uani 1 1 d . . . . .
H8A H 0.657727 0.268233 0.503529 0.062 Uiso 1 1 calc R U . . .
C9 C 0.6382(2) 0.2461(2) 0.3671(3) 0.0438(10) Uani 1 1 d . . . . .
C10 C 0.5342(3) 0.2733(4) 0.3588(5) 0.0637(13) Uani 1 1 d . . . . .
F10 F 0.4905(13) 0.2623(16) 0.2801(11) 0.105(9) Uani 0.5 1 d . . P D 1
F11 F 0.5321(12) 0.3536(13) 0.3779(17) 0.146(9) Uani 0.5 1 d . . P D 1
F12 F 0.4909(10) 0.2321(15) 0.4166(15) 0.116(8) Uani 0.5 1 d . . P D 1
F10A F 0.5191(11) 0.3529(15) 0.3266(18) 0.140(9) Uani 0.5 1 d . . P D 2
F11A F 0.4971(13) 0.2731(17) 0.4372(15) 0.136(10) Uani 0.5 1 d . . P D 2
F12A F 0.4802(15) 0.2236(17) 0.3005(17) 0.142(11) Uani 0.5 1 d . . P D 2
O4 O 0.66527(15) 0.22162(15) 0.29224(18) 0.0445(7) Uani 1 1 d . . . . .
Fe Fe 0.47172(3) -0.04994(4) 0.24741(4) 0.04403(18) Uani 1 1 d . . . . .
O1R O 0.66914(14) -0.23271(15) 0.30544(16) 0.0407(6) Uani 1 1 d . . . . .
N2R N 0.71037(18) -0.16112(19) 0.33222(19) 0.0331(7) Uani 1 1 d . . . . .
C3R C 0.7735(2) -0.1557(2) 0.4223(2) 0.0375(9) Uani 1 1 d . . . . .
C4R C 0.8471(2) -0.2274(2) 0.4303(3) 0.0547(12) Uani 1 1 d . . . . .
H4RA H 0.886337 -0.222284 0.488449 0.082 Uiso 1 1 calc R U . . .
H4RB H 0.816129 -0.282419 0.427289 0.082 Uiso 1 1 calc R U . . .
H4RC H 0.885229 -0.222704 0.380040 0.082 Uiso 1 1 calc R U . . .
C5R C 0.7084(3) -0.1649(3) 0.4983(3) 0.0606(12) Uani 1 1 d . . . . .
H5RA H 0.744920 -0.161946 0.558168 0.091 Uiso 1 1 calc R U . . .
H5RB H 0.662925 -0.119154 0.492708 0.091 Uiso 1 1 calc R U . . .
H5RC H 0.676545 -0.219395 0.491785 0.091 Uiso 1 1 calc R U . . .
C6R C 0.8138(2) -0.0647(2) 0.4140(3) 0.0458(10) Uani 1 1 d . . . . .
C7R C 0.9022(3) -0.0627(3) 0.3644(4) 0.0845(17) Uani 1 1 d . . . . .
H7RA H 0.953569 -0.088170 0.403591 0.127 Uiso 1 1 calc R U . . .
H7RB H 0.891333 -0.094504 0.307346 0.127 Uiso 1 1 calc R U . . .
H7RC H 0.917419 -0.004025 0.351154 0.127 Uiso 1 1 calc R U . . .
C8R C 0.8289(4) -0.0127(3) 0.5026(3) 0.0997(19) Uani 1 1 d . . . . .
H8RA H 0.877963 -0.038647 0.544360 0.150 Uiso 1 1 calc R U . . .
H8RB H 0.846710 0.045076 0.488514 0.150 Uiso 1 1 calc R U . . .
H8RC H 0.771667 -0.011413 0.531393 0.150 Uiso 1 1 calc R U . . .
N9R N 0.73686(18) -0.02391(19) 0.3487(2) 0.0366(7) Uani 1 1 d . . . . .
O10R O 0.72509(15) 0.05855(15) 0.34413(17) 0.0440(7) Uani 1 1 d . . . . .
C11R C 0.6827(2) -0.0828(2) 0.2985(2) 0.0321(9) Uani 1 1 d . . . . .
C12R C 0.6081(2) -0.0655(2) 0.2253(2) 0.0367(9) Uani 1 1 d . . . . .
C13R C 0.5745(2) 0.0176(3) 0.1945(3) 0.0458(10) Uani 1 1 d . . . . .
H13A H 0.600258 0.073453 0.216358 0.055 Uiso 1 1 calc R U . . .
C14R C 0.4982(3) 0.0034(3) 0.1246(3) 0.0551(11) Uani 1 1 d . . . . .
H14A H 0.460399 0.048696 0.091130 0.066 Uiso 1 1 calc R U . . .
C15R C 0.4835(3) -0.0846(3) 0.1124(3) 0.0558(12) Uani 1 1 d . . . . .
H15A H 0.433928 -0.111299 0.069394 0.067 Uiso 1 1 calc R U . . .
C16R C 0.5495(2) -0.1290(3) 0.1754(3) 0.0492(11) Uani 1 1 d . . . . .
H16A H 0.555218 -0.191649 0.182456 0.059 Uiso 1 1 calc R U . . .
C17R C 0.3777(7) 0.0231(6) 0.3044(7) 0.143(3) Uani 1 1 d . . . . .
H17A H 0.357854 0.081723 0.285934 0.172 Uiso 1 1 calc R U . . .
C18R C 0.3361(4) -0.0538(9) 0.2705(5) 0.143(4) Uani 1 1 d . . . . .
H18A H 0.281214 -0.059974 0.223847 0.171 Uiso 1 1 calc R U . . .
C19R C 0.3844(7) -0.1181(5) 0.3188(7) 0.128(2) Uani 1 1 d . U . . .
H19A H 0.371331 -0.179966 0.312312 0.154 Uiso 1 1 calc R U . . .
C20R C 0.4506(4) -0.0820(5) 0.3787(4) 0.1018(19) Uani 1 1 d . U . . .
H20A H 0.495303 -0.113201 0.423070 0.122 Uiso 1 1 calc R U . . .
C21R C 0.4463(5) 0.0014(6) 0.3688(5) 0.115(2) Uani 1 1 d . U . . .
H21A H 0.487847 0.042421 0.405054 0.138 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
_geom_angle_publ_flag
O1 Co O3 163.38(10) . . ?
O1 Co O4 106.46(10) . . ?
O3 Co O4 87.34(10) . . ?
O1 Co O2 86.61(10) . . ?
O3 Co O2 81.19(9) . . ?
O4 Co O2 164.84(10) . . ?
O1 Co O1R 86.69(10) . 2_655 ?
O3 Co O1R 102.55(9) . 2_655 ?
O4 Co O1R 91.27(9) . 2_655 ?
O2 Co O1R 81.66(9) . 2_655 ?
O1 Co O10R 85.69(10) . . ?
O3 Co O10R 87.36(9) . . ?
O4 Co O10R 81.26(9) . . ?
O2 Co O10R 107.90(9) . . ?
O1R Co O10R 167.37(9) 2_655 . ?
C2 O1 Co 126.2(2) . . ?
F2A C1 F3A 107.9(17) . . ?
F3 C1 F1 106.4(7) . . ?
F3 C1 F2 106.9(7) . . ?
F1 C1 F2 103.2(6) . . ?
F2A C1 F1A 120.2(18) . . ?
F3A C1 F1A 101.2(15) . . ?
F2A C1 C2 113.3(9) . . ?
F3A C1 C2 106.1(8) . . ?
F3 C1 C2 111.2(5) . . ?
F1 C1 C2 112.6(6) . . ?
F2 C1 C2 115.8(4) . . ?
F1A C1 C2 106.7(8) . . ?
O1 C2 C3 128.4(4) . . ?
O1 C2 C1 113.6(4) . . ?
C3 C2 C1 118.0(4) . . ?
C4 C3 C2 121.2(4) . . ?
O2 C4 C3 128.7(3) . . ?
O2 C4 C5 114.3(4) . . ?
C3 C4 C5 116.8(4) . . ?
F6A C5 F4A 108.0(17) . . ?
F5 C5 F4 107(2) . . ?
F6A C5 F5A 102.0(18) . . ?
F4A C5 F5A 106(2) . . ?
F5 C5 F6 115.5(16) . . ?
F4 C5 F6 104.1(15) . . ?
F6A C5 C4 112.5(13) . . ?
F5 C5 C4 109.2(14) . . ?
F4A C5 C4 115.9(13) . . ?
F4 C5 C4 108.3(14) . . ?
F5A C5 C4 111.3(13) . . ?
F6 C5 C4 112.1(10) . . ?
C4 O2 Co 124.6(2) . . ?
C7 O3 Co 126.7(2) . . ?
F9A C6 F8A 107.7(11) . . ?
F9A C6 F7A 106.8(12) . . ?
F8A C6 F7A 109.1(11) . . ?
F9 C6 F7 107.5(12) . . ?
F9 C6 F8 102.7(9) . . ?
F7 C6 F8 104.1(10) . . ?
F9A C6 C7 113.4(8) . . ?
F8A C6 C7 109.6(7) . . ?
F9 C6 C7 111.9(9) . . ?
F7A C6 C7 110.1(8) . . ?
F7 C6 C7 117.3(8) . . ?
F8 C6 C7 112.1(6) . . ?
O3 C7 C8 127.0(4) . . ?
O3 C7 C6 114.0(3) . . ?
C8 C7 C6 119.0(4) . . ?
C9 C8 C7 122.5(4) . . ?
O4 C9 C8 128.7(3) . . ?
O4 C9 C10 114.1(4) . . ?
C8 C9 C10 117.2(4) . . ?
F10 C10 F12 107.6(14) . . ?
F10 C10 F11 108.0(14) . . ?
F12 C10 F11 108.8(15) . . ?
F11A C10 F10A 103.9(14) . . ?
F11A C10 F12A 106.7(14) . . ?
F10A C10 F12A 104.9(13) . . ?
F10 C10 C9 114.4(11) . . ?
F12 C10 C9 110.6(10) . . ?
F11A C10 C9 114.7(11) . . ?
F11 C10 C9 107.3(9) . . ?
F10A C10 C9 113.5(8) . . ?
F12A C10 C9 112.2(12) . . ?
C9 O4 Co 125.1(2) . . ?
C21R Fe C20R 37.8(2) . . ?
C21R Fe C19R 64.6(3) . . ?
C20R Fe C19R 38.5(2) . . ?
C21R Fe C17R 38.4(3) . . ?
C20R Fe C17R 64.7(3) . . ?
C19R Fe C17R 66.5(3) . . ?
C21R Fe C18R 65.7(3) . . ?
C20R Fe C18R 65.4(3) . . ?
C19R Fe C18R 39.6(3) . . ?
C17R Fe C18R 40.7(3) . . ?
C21R Fe C16R 149.3(3) . . ?
C20R Fe C16R 119.1(2) . . ?
C19R Fe C16R 110.9(2) . . ?
C17R Fe C16R 171.1(4) . . ?
C18R Fe C16R 131.8(3) . . ?
C21R Fe C12R 117.5(2) . . ?
C20R Fe C12R 111.70(19) . . ?
C19R Fe C12R 133.1(3) . . ?
C17R Fe C12R 146.6(4) . . ?
C18R Fe C12R 171.4(4) . . ?
C16R Fe C12R 41.46(13) . . ?
C21R Fe C13R 109.8(2) . . ?
C20R Fe C13R 132.6(3) . . ?
C19R Fe C13R 170.7(3) . . ?
C17R Fe C13R 114.4(3) . . ?
C18R Fe C13R 146.7(4) . . ?
C16R Fe C13R 69.70(16) . . ?
C12R Fe C13R 41.31(13) . . ?
C21R Fe C14R 132.6(3) . . ?
C20R Fe C14R 169.9(3) . . ?
C19R Fe C14R 148.4(3) . . ?
C17R Fe C14R 109.3(2) . . ?
C18R Fe C14R 116.0(3) . . ?
C16R Fe C14R 68.16(16) . . ?
C12R Fe C14R 68.41(14) . . ?
C13R Fe C14R 40.89(14) . . ?
C21R Fe C15R 169.7(3) . . ?
C20R Fe C15R 150.3(3) . . ?
C19R Fe C15R 118.4(3) . . ?
C17R Fe C15R 132.2(3) . . ?
C18R Fe C15R 109.7(2) . . ?
C16R Fe C15R 40.60(14) . . ?
C12R Fe C15R 68.46(14) . . ?
C13R Fe C15R 68.47(16) . . ?
C14R Fe C15R 39.71(15) . . ?
N2R O1R Co 132.52(18) . 2_645 ?
O1R N2R C11R 124.0(3) . . ?
O1R N2R C3R 121.0(3) . . ?
C11R N2R C3R 112.7(3) . . ?
N2R C3R C4R 111.4(3) . . ?
N2R C3R C5R 105.4(3) . . ?
C4R C3R C5R 110.5(3) . . ?
N2R C3R C6R 100.2(3) . . ?
C4R C3R C6R 114.5(3) . . ?
C5R C3R C6R 114.1(3) . . ?
N9R C6R C8R 109.4(3) . . ?
N9R C6R C7R 106.4(3) . . ?
C8R C6R C7R 110.1(4) . . ?
N9R C6R C3R 100.5(3) . . ?
C8R C6R C3R 116.3(4) . . ?
C7R C6R C3R 113.3(3) . . ?
O10R N9R C11R 125.3(3) . . ?
O10R N9R C6R 122.0(3) . . ?
C11R N9R C6R 112.6(3) . . ?
N9R O10R Co 135.4(2) . . ?
N9R C11R N2R 106.7(3) . . ?
N9R C11R C12R 126.8(3) . . ?
N2R C11R C12R 126.4(3) . . ?
C16R C12R C13R 107.9(3) . . ?
C16R C12R C11R 125.7(3) . . ?
C13R C12R C11R 126.2(3) . . ?
C16R C12R Fe 69.16(19) . . ?
C13R C12R Fe 69.32(19) . . ?
C11R C12R Fe 123.4(2) . . ?
C14R C13R C12R 106.6(4) . . ?
C14R C13R Fe 69.9(2) . . ?
C12R C13R Fe 69.4(2) . . ?
C15R C14R C13R 109.6(3) . . ?
C15R C14R Fe 70.8(2) . . ?
C13R C14R Fe 69.2(2) . . ?
C14R C15R C16R 108.5(4) . . ?
C14R C15R Fe 69.5(2) . . ?
C16R C15R Fe 68.6(2) . . ?
C15R C16R C12R 107.4(3) . . ?
C15R C16R Fe 70.8(2) . . ?
C12R C16R Fe 69.4(2) . . ?
C21R C17R C18R 106.4(7) . . ?
C21R C17R Fe 70.6(4) . . ?
C18R C17R Fe 69.6(4) . . ?
C19R C18R C17R 106.0(7) . . ?
C19R C18R Fe 70.4(4) . . ?
C17R C18R Fe 69.7(3) . . ?
C18R C19R C20R 107.9(7) . . ?
C18R C19R Fe 70.0(4) . . ?
C20R C19R Fe 71.2(4) . . ?
C21R C20R C19R 109.0(6) . . ?
C21R C20R Fe 70.2(4) . . ?
C19R C20R Fe 70.3(4) . . ?
C17R C21R C20R 110.7(7) . . ?
C17R C21R Fe 71.0(4) . . ?
C20R C21R Fe 71.9(4) . . ?
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
Co O1 2.029(2) . ?
Co O3 2.037(2) . ?
Co O4 2.044(2) . ?
Co O2 2.071(2) . ?
Co O1R 2.122(2) 2_655 ?
Co O10R 2.172(2) . ?
O1 C2 1.249(4) . ?
C1 F2A 1.131(19) . ?
C1 F3A 1.266(19) . ?
C1 F3 1.315(7) . ?
C1 F1 1.316(7) . ?
C1 F2 1.304(6) . ?
C1 F1A 1.39(2) . ?
C1 C2 1.525(6) . ?
C2 C3 1.389(5) . ?
C3 C4 1.383(5) . ?
C4 O2 1.240(4) . ?
C4 C5 1.540(5) . ?
C5 F6A 1.16(3) . ?
C5 F5 1.27(2) . ?
C5 F4A 1.29(3) . ?
C5 F4 1.34(3) . ?
C5 F5A 1.35(2) . ?
C5 F6 1.43(3) . ?
O3 C7 1.246(4) . ?
C6 F9A 1.262(13) . ?
C6 F8A 1.280(14) . ?
C6 F9 1.290(12) . ?
C6 F7A 1.290(17) . ?
C6 F7 1.316(16) . ?
C6 F8 1.311(13) . ?
C6 C7 1.528(5) . ?
C7 C8 1.392(5) . ?
C8 C9 1.370(5) . ?
C9 O4 1.251(4) . ?
C9 C10 1.536(5) . ?
C10 F10 1.247(17) . ?
C10 F12 1.269(17) . ?
C10 F11A 1.306(19) . ?
C10 F11 1.28(2) . ?
C10 F10A 1.330(18) . ?
C10 F12A 1.32(2) . ?
Fe C21R 2.001(6) . ?
Fe C20R 2.021(5) . ?
Fe C19R 2.011(6) . ?
Fe C17R 2.007(5) . ?
Fe C18R 2.006(5) . ?
Fe C16R 2.023(4) . ?
Fe C12R 2.026(3) . ?
Fe C13R 2.025(4) . ?
Fe C14R 2.036(4) . ?
Fe C15R 2.052(4) . ?
O1R N2R 1.296(3) . ?
N2R C11R 1.352(4) . ?
N2R C3R 1.500(4) . ?
C3R C4R 1.527(4) . ?
C3R C5R 1.527(5) . ?
C3R C6R 1.535(5) . ?
C6R N9R 1.505(4) . ?
C6R C8R 1.511(5) . ?
C6R C7R 1.524(5) . ?
N9R O10R 1.291(3) . ?
N9R C11R 1.353(4) . ?
C11R C12R 1.439(4) . ?
C12R C16R 1.433(5) . ?
C12R C13R 1.429(5) . ?
C13R C14R 1.418(5) . ?
C14R C15R 1.388(5) . ?
C15R C16R 1.414(5) . ?
C17R C21R 1.318(9) . ?
C17R C18R 1.396(10) . ?
C18R C19R 1.361(9) . ?
C19R C20R 1.330(8) . ?
C20R C21R 1.303(8) . ?
