#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/47/4314753.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_4314753
loop_
_publ_author_name
'Shinya Hayami'
'Daisuke Urakami'
'Yoshihiro Kojima'
'Hokuto Yoshizaki'
'Yuuki Yamamoto'
'Kazuya Kato'
'Akira Fuyuhiro'
'Satoshi Kawata'
'Katsuya Inoue'
_publ_section_title
;
 Stabilization of Long-Lived Metastable State in Long Alkylated
 Spin-Crossover Cobalt(II) Compound
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1428
_journal_page_last               1432
_journal_paper_doi               10.1021/ic9015417
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C64 H92 B2 Co0.8 F8 Fe0.2 N6 O3'
_chemical_formula_weight         1225.37
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.048(13)
_cell_angle_beta                 98.065(14)
_cell_angle_gamma                93.067(13)
_cell_formula_units_Z            2
_cell_length_a                   8.781(6)
_cell_length_b                   19.894(14)
_cell_length_c                   19.963(14)
_cell_measurement_temperature    80(2)
_cell_volume                     3179(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      80(2)
_diffrn_measured_fraction_theta_full 0.856
_diffrn_measured_fraction_theta_max 0.856
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1057
_diffrn_reflns_av_sigmaI/netI    0.2287
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            18603
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.11
_exptl_absorpt_coefficient_mu    0.336
_exptl_crystal_density_diffrn    1.280
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1302
_refine_diff_density_max         2.425
_refine_diff_density_min         -1.305
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.922
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     770
_refine_ls_number_reflns         13516
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.1908
_refine_ls_R_factor_gt           0.0989
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1582P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2384
_refine_ls_wR_factor_ref         0.2830
_reflns_number_gt                6073
_reflns_number_total             13516
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9015417_si_001.cif
_cod_data_source_block           kon4
_cod_original_formula_sum        'C64 H92 B2 Co0.80 F8 Fe0.20 N6 O3'
_cod_database_code               4314753
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.01929(8) 0.24610(4) 0.02022(4) 0.0200(2) Uani 1 1 d . . .
N5 N 0.0256(5) 0.3121(2) -0.0281(2) 0.0190(11) Uani 1 1 d . . .
C6 C 0.0834(6) 0.8854(3) -0.0371(3) 0.0180(12) Uani 1 1 d . . .
F1 F -0.5222(4) 0.4485(2) -0.2136(2) 0.0455(10) Uani 1 1 d . . .
O2 O 0.0300(4) 0.46051(19) -0.1256(2) 0.0271(10) Uani 1 1 d . . .
N2 N 0.0045(5) 0.1799(2) 0.0706(2) 0.0191(11) Uani 1 1 d . . .
N3 N 0.1487(5) 0.3105(2) 0.1258(2) 0.0207(11) Uani 1 1 d . . .
N1 N -0.1089(5) 0.1515(2) -0.0650(3) 0.0229(11) Uani 1 1 d . . .
N4 N -0.1756(5) 0.2936(2) 0.0444(2) 0.0206(11) Uani 1 1 d . . .
C24 C 0.1506(6) 0.3629(3) -0.1006(3) 0.0203(13) Uani 1 1 d . . .
H16 H 0.2321 0.3637 -0.1270 0.024 Uiso 1 1 calc R . .
C11 C 0.1602(6) 0.2749(3) 0.1722(3) 0.0220(13) Uani 1 1 d . . .
O1 O 0.0777(4) 0.94247(18) -0.1910(2) 0.0259(10) Uani 1 1 d . . .
C23 C 0.0360(6) 0.4108(3) -0.0950(3) 0.0203(13) Uani 1 1 d . . .
N6 N 0.2157(5) 0.2230(2) -0.0219(2) 0.0225(11) Uani 1 1 d . . .
C59 C 0.2935(6) 0.9855(3) -0.5664(3) 0.0246(13) Uani 1 1 d . . .
H78 H 0.3675 1.0172 -0.5220 0.030 Uiso 1 1 calc R . .
H79 H 0.3540 0.9543 -0.6019 0.030 Uiso 1 1 calc R . .
C4 C -0.2257(6) 0.0314(3) -0.0896(3) 0.0273(14) Uani 1 1 d . . .
H4 H -0.2490 -0.0059 -0.0725 0.033 Uiso 1 1 calc R . .
C18 C -0.4331(6) 0.3691(3) 0.0690(3) 0.0221(13) Uani 1 1 d . . .
H13 H -0.5206 0.3952 0.0778 0.027 Uiso 1 1 calc R . .
F2 F -0.5182(5) 0.3853(2) -0.1394(3) 0.0627(13) Uani 1 1 d . . .
C10 C 0.0656(6) 0.2019(3) 0.1421(3) 0.0229(14) Uani 1 1 d . . .
C25 C 0.1394(6) 0.3144(3) -0.0657(3) 0.0182(12) Uani 1 1 d . . .
C47 C 0.1336(7) 0.4606(3) -0.1760(3) 0.0260(14) Uani 1 1 d . . .
H55 H 0.1266 0.4117 -0.2156 0.031 Uiso 1 1 calc R . .
H54 H 0.2421 0.4753 -0.1500 0.031 Uiso 1 1 calc R . .
C38 C -0.6984(7) 0.2423(3) -0.4256(3) 0.0293(15) Uani 1 1 d . . .
H36 H -0.5914 0.2362 -0.4352 0.035 Uiso 1 1 calc R . .
H35 H -0.7696 0.2070 -0.4690 0.035 Uiso 1 1 calc R . .
C19 C -0.3319(6) 0.3834(3) 0.0281(3) 0.0207(13) Uani 1 1 d . . .
H14 H -0.3502 0.4187 0.0074 0.025 Uiso 1 1 calc R . .
C61 C 0.3209(7) 1.0842(3) -0.6180(3) 0.0282(14) Uani 1 1 d . . .
H82 H 0.3909 1.1163 -0.5723 0.034 Uiso 1 1 calc R . .
H83 H 0.3855 1.0543 -0.6522 0.034 Uiso 1 1 calc R . .
C55 C 0.2637(7) 0.8072(3) -0.4410(3) 0.0252(14) Uani 1 1 d . . .
H70 H 0.3424 0.8428 -0.4012 0.030 Uiso 1 1 calc R . .
H71 H 0.3193 0.7717 -0.4756 0.030 Uiso 1 1 calc R . .
C49 C 0.1810(7) 0.5343(3) -0.2550(3) 0.0249(14) Uani 1 1 d . . .
H58 H 0.2875 0.5523 -0.2273 0.030 Uiso 1 1 calc R . .
H59 H 0.1858 0.4899 -0.2987 0.030 Uiso 1 1 calc R . .
C20 C -0.2033(6) 0.3460(3) 0.0172(3) 0.0182(12) Uani 1 1 d . . .
C28 C 0.4699(6) 0.1979(3) -0.0932(3) 0.0316(16) Uani 1 1 d . . .
H18 H 0.5558 0.1882 -0.1181 0.038 Uiso 1 1 calc R . .
C17 C -0.4063(6) 0.3165(3) 0.0973(3) 0.0245(14) Uani 1 1 d . . .
H12 H -0.4756 0.3053 0.1252 0.029 Uiso 1 1 calc R . .
C12 C 0.2572(6) 0.3020(3) 0.2387(3) 0.0240(13) Uani 1 1 d . . .
H7 H 0.2671 0.2745 0.2688 0.029 Uiso 1 1 calc R . .
C56 C 0.1716(7) 0.8474(3) -0.4812(3) 0.0299(15) Uani 1 1 d . . .
H72 H 0.0956 0.8116 -0.5222 0.036 Uiso 1 1 calc R . .
H73 H 0.1130 0.8817 -0.4471 0.036 Uiso 1 1 calc R . .
C27 C 0.3744(6) 0.2494(3) -0.1001(3) 0.0271(14) Uani 1 1 d . . .
H17 H 0.3942 0.2759 -0.1294 0.033 Uiso 1 1 calc R . .
C33 C -0.7157(7) 0.0184(3) -0.2622(3) 0.0274(15) Uani 1 1 d . . .
H26 H -0.7291 -0.0357 -0.2811 0.033 Uiso 1 1 calc R . .
H25 H -0.6115 0.0355 -0.2316 0.033 Uiso 1 1 calc R . .
C57 C 0.2716(7) 0.8897(3) -0.5115(3) 0.0246(14) Uani 1 1 d . . .
H75 H 0.3219 0.8546 -0.5492 0.030 Uiso 1 1 calc R . .
H74 H 0.3546 0.9215 -0.4713 0.030 Uiso 1 1 calc R . .
F3 F -0.3133(4) 0.39059(18) -0.19447(19) 0.0363(9) Uani 1 1 d . . .
C36 C -0.7042(7) 0.1440(3) -0.3736(3) 0.0266(14) Uani 1 1 d . . .
H32 H -0.6054 0.1312 -0.3911 0.032 Uiso 1 1 calc R . .
H31 H -0.7896 0.1140 -0.4135 0.032 Uiso 1 1 calc R . .
C9 C 0.0372(6) 0.1619(3) 0.1827(3) 0.0209(13) Uani 1 1 d . . .
H6 H 0.0783 0.1797 0.2336 0.025 Uiso 1 1 calc R . .
C52 C 0.1463(7) 0.6788(3) -0.3437(4) 0.0322(15) Uani 1 1 d . . .
H65 H 0.1003 0.7144 -0.3045 0.039 Uiso 1 1 calc R . .
H64 H 0.0604 0.6501 -0.3841 0.039 Uiso 1 1 calc R . .
C22 C -0.0817(6) 0.4076(3) -0.0568(3) 0.0205(13) Uani 1 1 d . . .
H15 H -0.1595 0.4396 -0.0529 0.025 Uiso 1 1 calc R . .
F4 F -0.3626(5) 0.49228(19) -0.1024(2) 0.0508(11) Uani 1 1 d . . .
C31 C -0.8406(6) 0.0159(3) -0.1561(3) 0.0235(14) Uani 1 1 d . . .
H22 H -0.7341 0.0144 -0.1330 0.028 Uiso 1 1 calc R . .
H21 H -0.8950 0.0469 -0.1175 0.028 Uiso 1 1 calc R . .
C40 C -0.7054(7) 0.3390(3) -0.4819(3) 0.0316(15) Uani 1 1 d . . .
H40 H -0.5946 0.3377 -0.4862 0.038 Uiso 1 1 calc R . .
H39 H -0.7660 0.3014 -0.5274 0.038 Uiso 1 1 calc R . .
C60 C 0.2097(7) 1.0335(3) -0.6001(3) 0.0259(14) Uani 1 1 d . . .
H81 H 0.1461 1.0635 -0.5655 0.031 Uiso 1 1 calc R . .
H80 H 0.1389 1.0019 -0.6456 0.031 Uiso 1 1 calc R . .
C54 C 0.1641(7) 0.7666(3) -0.4078(4) 0.0319(15) Uani 1 1 d . . .
H69 H 0.1155 0.8028 -0.3702 0.038 Uiso 1 1 calc R . .
H68 H 0.0799 0.7342 -0.4468 0.038 Uiso 1 1 calc R . .
C7 C 0.1149(6) 0.9302(3) -0.0741(3) 0.0252(14) Uani 1 1 d . . .
H5 H 0.1767 0.9760 -0.0493 0.030 Uiso 1 1 calc R . .
C21 C -0.0857(6) 0.3578(3) -0.0243(3) 0.0181(12) Uani 1 1 d . . .
C50 C 0.1166(7) 0.5921(3) -0.2792(3) 0.0292(14) Uani 1 1 d . . .
H61 H 0.0886 0.6310 -0.2361 0.035 Uiso 1 1 calc R . .
H60 H 0.0201 0.5699 -0.3152 0.035 Uiso 1 1 calc R . .
C51 C 0.2241(6) 0.6273(3) -0.3135(3) 0.0248(14) Uani 1 1 d . . .
H62 H 0.3155 0.6547 -0.2760 0.030 Uiso 1 1 calc R . .
H63 H 0.2611 0.5885 -0.3537 0.030 Uiso 1 1 calc R . .
C26 C 0.2496(6) 0.2610(3) -0.0633(3) 0.0189(12) Uani 1 1 d . . .
C53 C 0.2524(7) 0.7210(3) -0.3727(3) 0.0312(15) Uani 1 1 d . . .
H66 H 0.3331 0.7534 -0.3317 0.037 Uiso 1 1 calc R . .
H67 H 0.3049 0.6860 -0.4094 0.037 Uiso 1 1 calc R . .
C58 C 0.1852(7) 0.9367(3) -0.5454(4) 0.0297(15) Uani 1 1 d . . .
H77 H 0.1243 0.9678 -0.5101 0.036 Uiso 1 1 calc R . .
H76 H 0.1117 0.9046 -0.5898 0.036 Uiso 1 1 calc R . .
C62 C 0.2354(8) 1.1313(3) -0.6525(4) 0.0371(17) Uani 1 1 d . . .
H84 H 0.1577 1.1001 -0.6946 0.056 Uiso 1 1 calc R . .
H85 H 0.3096 1.1578 -0.6689 0.056 Uiso 1 1 calc R . .
H86 H 0.1842 1.1663 -0.6161 0.056 Uiso 1 1 calc R . .
C8 C 0.0541(6) 0.9064(3) -0.1476(3) 0.0215(13) Uani 1 1 d . . .
C15 C 0.2289(6) 0.3777(3) 0.1499(3) 0.0244(14) Uani 1 1 d . . .
H10 H 0.2179 0.4047 0.1194 0.029 Uiso 1 1 calc R . .
C34 C -0.7230(7) 0.0415(3) -0.3268(3) 0.0275(14) Uani 1 1 d . . .
H27 H -0.8219 0.0188 -0.3607 0.033 Uiso 1 1 calc R . .
H28 H -0.6380 0.0220 -0.3536 0.033 Uiso 1 1 calc R . .
C35 C -0.7108(7) 0.1246(3) -0.3067(3) 0.0264(14) Uani 1 1 d . . .
H30 H -0.8014 0.1439 -0.2845 0.032 Uiso 1 1 calc R . .
H29 H -0.6165 0.1483 -0.2697 0.032 Uiso 1 1 calc R . .
C48 C 0.0796(7) 0.5154(3) -0.2067(3) 0.0293(15) Uani 1 1 d . . .
H57 H 0.0708 0.5611 -0.1651 0.035 Uiso 1 1 calc R . .
H56 H -0.0256 0.4966 -0.2358 0.035 Uiso 1 1 calc R . .
C14 C 0.3251(7) 0.4081(3) 0.2165(3) 0.0295(16) Uani 1 1 d . . .
H9 H 0.3805 0.4552 0.2314 0.035 Uiso 1 1 calc R . .
C29 C 0.4378(7) 1.1613(3) -0.0498(3) 0.0321(16) Uani 1 1 d . . .
H19 H 0.5024 1.1264 -0.0441 0.038 Uiso 1 1 calc R . .
C44 C -0.7297(8) 0.5365(3) -0.5888(3) 0.0347(16) Uani 1 1 d . . .
H47 H -0.7592 0.4983 -0.6389 0.042 Uiso 1 1 calc R . .
H48 H -0.6157 0.5479 -0.5786 0.042 Uiso 1 1 calc R . .
C32 C -0.8356(6) 0.0470(3) -0.2144(3) 0.0242(14) Uani 1 1 d . . .
H23 H -0.9388 0.0354 -0.2460 0.029 Uiso 1 1 calc R . .
H24 H -0.8137 0.1008 -0.1902 0.029 Uiso 1 1 calc R . .
C39 C -0.7315(8) 0.3194(3) -0.4167(3) 0.0348(16) Uani 1 1 d . . .
H37 H -0.6643 0.3546 -0.3717 0.042 Uiso 1 1 calc R . .
H38 H -0.8403 0.3246 -0.4097 0.042 Uiso 1 1 calc R . .
C13 C 0.3409(6) 0.3705(3) 0.2615(3) 0.0276(15) Uani 1 1 d . . .
H8 H 0.4081 0.3908 0.3077 0.033 Uiso 1 1 calc R . .
C42 C -0.7175(7) 0.4360(3) -0.5376(3) 0.0336(15) Uani 1 1 d . . .
H44 H -0.6042 0.4412 -0.5361 0.040 Uiso 1 1 calc R . .
H43 H -0.7648 0.3968 -0.5851 0.040 Uiso 1 1 calc R . .
C5 C -0.1428(6) 0.0971(3) -0.0413(3) 0.0199(13) Uani 1 1 d . . .
C46 C -0.7447(9) 0.6392(4) -0.6354(4) 0.052(2) Uani 1 1 d . . .
H51 H -0.6313 0.6475 -0.6242 0.078 Uiso 1 1 calc R . .
H52 H -0.7863 0.6859 -0.6270 0.078 Uiso 1 1 calc R . .
H53 H -0.7781 0.6062 -0.6868 0.078 Uiso 1 1 calc R . .
C16 C -0.2750(6) 0.2798(3) 0.0842(3) 0.0217(13) Uani 1 1 d . . .
H11 H -0.2557 0.2439 0.1041 0.026 Uiso 1 1 calc R . .
C1 C -0.1550(6) 0.1401(3) -0.1347(3) 0.0252(14) Uani 1 1 d . . .
H1 H -0.1294 0.1778 -0.1509 0.030 Uiso 1 1 calc R . .
C37 C -0.7165(7) 0.2242(3) -0.3586(3) 0.0303(15) Uani 1 1 d . . .
H33 H -0.6353 0.2547 -0.3167 0.036 Uiso 1 1 calc R . .
H34 H -0.8184 0.2365 -0.3447 0.036 Uiso 1 1 calc R . .
C2 C -0.2395(6) 0.0753(3) -0.1856(3) 0.0255(14) Uani 1 1 d . . .
H2 H -0.2725 0.0692 -0.2351 0.031 Uiso 1 1 calc R . .
C41 C -0.7507(9) 0.4136(3) -0.4757(4) 0.0447(19) Uani 1 1 d . . .
H42 H -0.8628 0.4138 -0.4741 0.054 Uiso 1 1 calc R . .
H41 H -0.6946 0.4507 -0.4287 0.054 Uiso 1 1 calc R . .
C30 C 0.3126(6) 1.1750(3) -0.0145(3) 0.0302(15) Uani 1 1 d . . .
H20 H 0.2937 1.1499 0.0161 0.036 Uiso 1 1 calc R . .
C45 C -0.8041(12) 0.6053(4) -0.5859(4) 0.066(3) Uani 1 1 d . . .
H50 H -0.9177 0.5927 -0.6007 0.079 Uiso 1 1 calc R . .
H49 H -0.7832 0.6417 -0.5347 0.079 Uiso 1 1 calc R . .
B2 B 0.5121(11) 1.1417(5) 0.1604(6) 0.062(3) Uani 1 1 d . . .
C43 C -0.7785(10) 0.5067(3) -0.5336(4) 0.054(2) Uani 1 1 d . . .
H45 H -0.7427 0.5440 -0.4835 0.065 Uiso 1 1 calc R . .
H46 H -0.8930 0.4991 -0.5416 0.065 Uiso 1 1 calc R . .
B1 B -0.4301(8) 0.4296(4) -0.1640(5) 0.037(2) Uani 1 1 d . . .
C3 C -0.2741(7) 0.0200(3) -0.1614(3) 0.0277(14) Uani 1 1 d . . .
H3 H -0.3305 -0.0251 -0.1945 0.033 Uiso 1 1 calc R . .
O3 O 0.3241(5) 0.7555(2) 0.2021(2) 0.0394(12) Uani 1 1 d . . .
H92 H 0.2512 0.7257 0.1721 0.059 Uiso 1 1 calc R . .
C64 C 0.2842(7) 0.7815(3) 0.2740(3) 0.0359(16) Uani 1 1 d . . .
H91 H 0.3074 0.8353 0.2967 0.043 Uiso 1 1 calc R . .
H90 H 0.3490 0.7611 0.3048 0.043 Uiso 1 1 calc R . .
C63 C 0.1161(7) 0.7609(4) 0.2729(4) 0.0423(18) Uani 1 1 d . . .
H87 H 0.0513 0.7801 0.2417 0.063 Uiso 1 1 calc R . .
H88 H 0.0937 0.7816 0.3229 0.063 Uiso 1 1 calc R . .
H89 H 0.0940 0.7076 0.2534 0.063 Uiso 1 1 calc R . .
F9 F 0.6003(7) 1.2041(3) 0.1785(3) 0.092(2) Uani 0.95 1 d P . .
F5 F 0.3644(6) 1.1386(3) 0.1366(3) 0.0845(19) Uani 0.90 1 d P . .
F8 F 0.5382(13) 1.0989(7) 0.0797(6) 0.168(5) Uani 0.75 1 d P . .
F7 F 0.5732(6) 1.0924(3) 0.1759(6) 0.151(4) Uani 1 1 d . . .
F6 F 0.4576(15) 1.1518(5) 0.2324(6) 0.077(4) Uani 0.40 1 d 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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
N5 Co1 N2 177.60(18) . . ?
N5 Co1 N6 79.95(19) . . ?
N2 Co1 N6 102.45(19) . . ?
N5 Co1 N4 80.06(18) . . ?
N2 Co1 N4 97.55(18) . . ?
N6 Co1 N4 160.01(19) . . ?
N5 Co1 N3 101.58(17) . . ?
N2 Co1 N3 78.65(18) . . ?
N6 Co1 N3 91.33(17) . . ?
N4 Co1 N3 92.77(17) . . ?
N5 Co1 N1 101.24(19) . . ?
N2 Co1 N1 78.60(19) . . ?
N6 Co1 N1 91.44(16) . . ?
N4 Co1 N1 92.34(17) . . ?
N3 Co1 N1 157.15(18) . . ?
C25 N5 C21 119.5(5) . . ?
C25 N5 Co1 120.6(4) . . ?
C21 N5 Co1 119.9(3) . . ?
N2 C6 C7 122.4(5) 2_565 . ?
N2 C6 C5 113.1(4) 2_565 2_565 ?
C7 C6 C5 124.5(4) . 2_565 ?
C23 O2 C47 119.7(4) . . ?
C10 N2 C6 118.8(4) . 2_565 ?
C10 N2 Co1 120.3(3) . . ?
C6 N2 Co1 120.4(4) 2_565 . ?
C15 N3 C11 117.4(5) . . ?
C15 N3 Co1 129.2(4) . . ?
C11 N3 Co1 113.1(3) . . ?
C1 N1 C5 119.0(4) . . ?
C1 N1 Co1 128.5(4) . . ?
C5 N1 Co1 112.5(4) . . ?
C16 N4 C20 118.3(5) . . ?
C16 N4 Co1 127.4(4) . . ?
C20 N4 Co1 114.3(3) . . ?
C25 C24 C23 117.3(4) . . ?
N3 C11 C12 122.5(4) . . ?
N3 C11 C10 114.0(5) . . ?
C12 C11 C10 123.4(5) . . ?
C8 O1 C31 117.5(4) . 1_665 ?
O2 C23 C22 115.6(5) . . ?
O2 C23 C24 124.6(4) . . ?
C22 C23 C24 119.8(5) . . ?
C30 N6 C26 117.8(5) 1_545 . ?
C30 N6 Co1 128.1(4) 1_545 . ?
C26 N6 Co1 114.2(4) . . ?
C60 C59 C58 113.8(5) . . ?
C3 C4 C5 120.6(5) . . ?
C19 C18 C17 119.3(5) . . ?
N2 C10 C9 122.3(4) . . ?
N2 C10 C11 113.2(5) . . ?
C9 C10 C11 124.4(5) . . ?
N5 C25 C24 122.6(5) . . ?
N5 C25 C26 111.6(5) . . ?
C24 C25 C26 125.8(4) . . ?
O2 C47 C48 104.8(5) . . ?
C39 C38 C37 113.8(5) . . ?
C18 C19 C20 119.6(5) . . ?
C62 C61 C60 112.4(5) . . ?
C56 C55 C54 113.7(5) . . ?
C50 C49 C48 110.8(5) . . ?
N4 C20 C19 121.7(5) . . ?
N4 C20 C21 113.8(5) . . ?
C19 C20 C21 124.4(5) . . ?
C29 C28 C27 118.8(5) 1_545 . ?
C18 C17 C16 118.8(5) . . ?
C11 C12 C13 118.9(6) . . ?
C57 C56 C55 113.3(5) . . ?
C26 C27 C28 118.5(6) . . ?
C32 C33 C34 114.3(5) . . ?
C56 C57 C58 114.7(5) . . ?
C37 C36 C35 113.8(5) . . ?
C10 C9 C8 118.9(5) . 2_565 ?
C51 C52 C53 115.2(5) . . ?
C21 C22 C23 119.6(5) . . ?
O1 C31 C32 108.2(4) 1_445 . ?
C41 C40 C39 114.0(5) . . ?
C59 C60 C61 112.9(5) . . ?
C53 C54 C55 114.4(5) . . ?
C8 C7 C6 118.2(4) . . ?
N5 C21 C22 121.3(4) . . ?
N5 C21 C20 111.9(5) . . ?
C22 C21 C20 126.8(5) . . ?
C49 C50 C51 115.6(5) . . ?
C52 C51 C50 112.8(5) . . ?
N6 C26 C27 122.4(5) . . ?
N6 C26 C25 113.6(4) . . ?
C27 C26 C25 124.0(5) . . ?
C54 C53 C52 112.2(5) . . ?
C57 C58 C59 112.8(5) . . ?
O1 C8 C7 125.1(4) . . ?
O1 C8 C9 115.6(5) . 2_565 ?
C7 C8 C9 119.3(5) . 2_565 ?
N3 C15 C14 122.5(6) . . ?
C33 C34 C35 115.1(5) . . ?
C36 C35 C34 112.1(4) . . ?
C47 C48 C49 116.6(5) . . ?
C13 C14 C15 119.6(5) . . ?
C28 C29 C30 120.3(6) 1_565 . ?
C43 C44 C45 112.7(6) . . ?
C33 C32 C31 113.8(5) . . ?
C38 C39 C40 113.9(5) . . ?
C14 C13 C12 119.0(6) . . ?
C43 C42 C41 113.3(5) . . ?
N1 C5 C4 120.3(5) . . ?
N1 C5 C6 114.8(4) . 2_565 ?
C4 C5 C6 124.8(5) . 2_565 ?
N4 C16 C17 122.2(5) . . ?
N1 C1 C2 123.1(5) . . ?
C36 C37 C38 112.1(5) . . ?
C3 C2 C1 117.9(5) . . ?
C42 C41 C40 114.9(5) . . ?
N6 C30 C29 122.2(6) 1_565 . ?
C46 C45 C44 113.0(6) . . ?
F7 B2 F5 124.3(7) . . ?
F7 B2 F9 117.0(9) . . ?
F5 B2 F9 118.1(9) . . ?
F7 B2 F6 78.6(9) . . ?
F5 B2 F6 83.2(8) . . ?
F9 B2 F6 101.7(8) . . ?
F7 B2 F8 86.7(8) . . ?
F5 B2 F8 90.1(9) . . ?
F9 B2 F8 101.4(8) . . ?
F6 B2 F8 156.4(8) . . ?
C42 C43 C44 115.0(6) . . ?
F1 B1 F3 111.7(6) . . ?
F1 B1 F2 110.2(5) . . ?
F3 B1 F2 107.5(5) . . ?
F1 B1 F4 110.5(6) . . ?
F3 B1 F4 108.9(5) . . ?
F2 B1 F4 107.9(6) . . ?
C4 C3 C2 119.1(5) . . ?
O3 C64 C63 112.6(5) . . ?
B2 F7 F6 57.4(7) . . ?
B2 F6 F7 44.0(5) . . ?
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 N5 1.901(5) . ?
Co1 N2 1.944(5) . ?
Co1 N6 2.024(5) . ?
Co1 N4 2.029(5) . ?
Co1 N3 2.127(5) . ?
Co1 N1 2.130(4) . ?
N5 C25 1.339(6) . ?
N5 C21 1.361(7) . ?
C6 N2 1.351(6) 2_565 ?
C6 C7 1.396(7) . ?
C6 C5 1.477(8) 2_565 ?
F1 B1 1.365(9) . ?
O2 C23 1.343(6) . ?
O2 C47 1.449(6) . ?
N2 C10 1.343(7) . ?
N2 C6 1.351(6) 2_565 ?
N3 C15 1.355(6) . ?
N3 C11 1.357(7) . ?
N1 C1 1.321(7) . ?
N1 C5 1.369(7) . ?
N4 C16 1.342(6) . ?
N4 C20 1.363(6) . ?
C24 C25 1.393(7) . ?
C24 C23 1.410(8) . ?
C11 C12 1.370(8) . ?
C11 C10 1.495(6) . ?
O1 C8 1.344(6) . ?
O1 C31 1.454(6) 1_665 ?
C23 C22 1.381(7) . ?
N6 C30 1.346(8) 1_545 ?
N6 C26 1.363(7) . ?
C59 C60 1.523(8) . ?
C59 C58 1.530(7) . ?
C4 C3 1.364(8) . ?
C4 C5 1.387(7) . ?
C18 C19 1.375(7) . ?
C18 C17 1.379(8) . ?
F2 B1 1.405(7) . ?
C10 C9 1.369(7) . ?
C25 C26 1.484(8) . ?
C47 C48 1.505(8) . ?
C38 C39 1.524(8) . ?
C38 C37 1.537(8) . ?
C19 C20 1.383(8) . ?
C61 C62 1.527(9) . ?
C61 C60 1.537(7) . ?
C55 C56 1.519(8) . ?
C55 C54 1.532(7) . ?
C49 C50 1.511(8) . ?
C49 C48 1.531(7) . ?
C20 C21 1.471(7) . ?
C28 C29 1.371(9) 1_545 ?
C28 C27 1.393(9) . ?
C17 C16 1.401(8) . ?
C12 C13 1.392(7) . ?
C56 C57 1.516(7) . ?
C27 C26 1.386(7) . ?
C33 C32 1.511(7) . ?
C33 C34 1.519(8) . ?
C57 C58 1.523(8) . ?
F3 B1 1.390(8) . ?
C36 C37 1.523(8) . ?
C36 C35 1.530(8) . ?
C9 C8 1.411(7) 2_565 ?
C52 C51 1.519(8) . ?
C52 C53 1.529(7) . ?
C22 C21 1.374(7) . ?
F4 B1 1.408(9) . ?
C31 O1 1.454(6) 1_445 ?
C31 C32 1.514(8) . ?
C40 C41 1.523(8) . ?
C40 C39 1.534(8) . ?
C54 C53 1.522(9) . ?
C7 C8 1.375(8) . ?
C50 C51 1.522(7) . ?
C8 C9 1.411(7) 2_565 ?
C15 C14 1.369(8) . ?
C34 C35 1.542(7) . ?
C14 C13 1.367(8) . ?
C29 C28 1.371(9) 1_565 ?
C29 C30 1.372(8) . ?
C44 C43 1.531(8) . ?
C44 C45 1.533(10) . ?
C42 C43 1.509(9) . ?
C42 C41 1.520(8) . ?
C5 C6 1.477(8) 2_565 ?
C46 C45 1.520(9) . ?
C1 C2 1.395(8) . ?
C2 C3 1.394(8) . ?
C30 N6 1.347(8) 1_565 ?
B2 F7 1.258(11) . ?
B2 F5 1.307(11) . ?
B2 F9 1.325(8) . ?
B2 F6 1.524(14) . ?
B2 F8 1.571(13) . ?
O3 C64 1.433(7) . ?
C64 C63 1.505(8) . ?
F7 F6 1.775(12) . ?
