#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/46/1514654.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_1514654
loop_
_publ_author_name
'Jeon, Ie-Rang'
'Calancea, Sergiu'
'Panja, Anangamohan'
'Piñero Cruz, Dalice M.'
'Koumousi, Evangelia S.'
'Dechambenoit, Pierre'
'Coulon, Claude'
'Wattiaux, Alain'
'Rosa, Patrick'
'Mathonière, Corine'
'Clérac, Rodolphe'
_publ_section_title
;
 Spin crossover or intra-molecular electron transfer in a cyanido-bridged
 Fe/Co dinuclear dumbbell: a matter of state
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              2463
_journal_paper_doi               10.1039/c3sc22069a
_journal_volume                  4
_journal_year                    2013
_chemical_formula_moiety         '2(C51 H36 Co Fe N13), 5(C H4 O)'
_chemical_formula_sum            'C107 H92 Co2 Fe2 N26 O5'
_chemical_formula_weight         2051.63
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.313(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.6545(15)
_cell_length_b                   14.3480(17)
_cell_length_c                   25.328(3)
_cell_measurement_reflns_used    9912
_cell_measurement_temperature    370(2)
_cell_measurement_theta_max      25.29
_cell_measurement_theta_min      2.85
_cell_volume                     4848.0(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    ORTEP-32
_computing_publication_material  'WINGX (Farrugia)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'AUTOSTRUCTURE (Bruker)'
_diffrn_ambient_temperature      370(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0238
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            43392
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         1.99
_exptl_absorpt_coefficient_mu    0.700
_exptl_absorpt_correction_T_max  0.9333
_exptl_absorpt_correction_T_min  0.8613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       square
_exptl_crystal_F_000             2124
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.636
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         8774
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0511
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0533P)²+6.5157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1356
_reflns_number_gt                7005
_reflns_number_total             8774
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3sc22069a.txt
_cod_data_source_block           compound_[FeCo]370K
_cod_original_cell_volume        4847.9(10)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1514654
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.69993(3) -0.00056(3) 0.149728(15) 0.03194(12) Uani 1 1 d . . .
Fe1 Fe 0.78676(3) 0.00785(3) 0.352551(17) 0.03599(13) Uani 1 1 d . . .
N5 N 0.67085(18) 0.01660(18) 0.06704(10) 0.0354(6) Uani 1 1 d . . .
N1 N 0.57522(18) 0.09613(17) 0.14826(10) 0.0383(6) Uani 1 1 d . . .
N7 N 0.7695(2) 0.14171(17) 0.35909(10) 0.0377(6) Uani 1 1 d . . .
N2 N 0.82186(19) -0.09457(19) 0.14234(11) 0.0438(6) Uani 1 1 d . . .
N3 N 0.62049(19) -0.12728(18) 0.13734(11) 0.0397(6) Uani 1 1 d . . .
N4 N 0.78343(18) 0.12335(18) 0.15590(10) 0.0395(6) Uani 1 1 d . . .
C10 C 0.5699(2) 0.1742(2) 0.11860(13) 0.0390(7) Uani 1 1 d . . .
N6 N 0.7217(2) -0.01147(19) 0.23048(12) 0.0484(7) Uani 1 1 d . . .
C30 C 0.7446(2) -0.0046(2) 0.27671(14) 0.0397(7) Uani 1 1 d . . .
N9 N 0.8300(2) 0.02000(19) 0.43014(10) 0.0407(6) Uani 1 1 d . . .
C45 C 0.7950(2) 0.1746(2) 0.41091(13) 0.0418(7) Uani 1 1 d . . .
N8 N 0.7832(2) 0.26538(19) 0.41690(11) 0.0453(7) Uani 1 1 d . . .
C46 C 0.7475(2) 0.2959(2) 0.36428(13) 0.0408(7) Uani 1 1 d . . .
C47 C 0.7391(2) 0.2199(2) 0.32836(12) 0.0366(7) Uani 1 1 d . . .
N10 N 0.8205(2) -0.12072(18) 0.37043(11) 0.0417(6) Uani 1 1 d . . .
C25 C 0.6436(2) 0.1009(2) 0.04528(12) 0.0406(7) Uani 1 1 d . . .
C24 C 0.6096(3) 0.1105(3) -0.01008(14) 0.0548(9) Uani 1 1 d . . .
H24 H 0.5906 0.1688 -0.0248 0.066 Uiso 1 1 calc R . .
C23 C 0.6040(3) 0.0340(3) -0.04322(14) 0.0620(11) Uani 1 1 d . . .
H23 H 0.5794 0.0399 -0.0802 0.074 Uiso 1 1 calc R . .
C22 C 0.6345(3) -0.0495(3) -0.02150(15) 0.0597(10) Uani 1 1 d . . .
H22 H 0.6328 -0.1014 -0.0437 0.072 Uiso 1 1 calc R . .
C21 C 0.6689(2) -0.0585(2) 0.03476(13) 0.0437(8) Uani 1 1 d . . .
C28 C 0.7046(2) -0.1528(2) 0.06130(14) 0.0455(8) Uani 1 1 d . . .
C5 C 0.8114(3) -0.1440(2) 0.09659(15) 0.0473(8) Uani 1 1 d . . .
C4 C 0.8931(3) -0.1868(3) 0.0830(2) 0.0754(13) Uani 1 1 d . . .
H4 H 0.8865 -0.2170 0.0499 0.090 Uiso 1 1 calc R . .
C3 C 0.9843(3) -0.1845(4) 0.1186(3) 0.0947(17) Uani 1 1 d . . .
H3 H 1.0397 -0.2131 0.1096 0.114 Uiso 1 1 calc R . .
C2 C 0.9939(3) -0.1403(3) 0.1672(2) 0.0755(13) Uani 1 1 d . . .
H2 H 1.0543 -0.1407 0.1925 0.091 Uiso 1 1 calc R . .
C1 C 0.9107(3) -0.0951(3) 0.17754(17) 0.0591(10) Uani 1 1 d . . .
H1 H 0.9164 -0.0637 0.2102 0.071 Uiso 1 1 calc R . .
C20 C 0.6332(2) -0.1852(2) 0.09771(14) 0.0434(8) Uani 1 1 d . . .
C19 C 0.5855(3) -0.2712(3) 0.09082(18) 0.0627(11) Uani 1 1 d . . .
H19 H 0.5936 -0.3101 0.0627 0.075 Uiso 1 1 calc R . .
C18 C 0.5265(3) -0.2986(3) 0.1257(2) 0.0743(13) Uani 1 1 d . . .
H18 H 0.4941 -0.3560 0.1213 0.089 Uiso 1 1 calc R . .
C17 C 0.5159(3) -0.2403(3) 0.16693(19) 0.0681(12) Uani 1 1 d . . .
H17 H 0.4769 -0.2576 0.1913 0.082 Uiso 1 1 calc R . .
C16 C 0.5637(3) -0.1564(3) 0.17158(15) 0.0525(9) Uani 1 1 d . . .
H16 H 0.5568 -0.1173 0.1998 0.063 Uiso 1 1 calc R . .
C29 C 0.7049(3) -0.2269(3) 0.01694(18) 0.0726(12) Uani 1 1 d . . .
H29A H 0.7479 -0.2066 -0.0063 0.109 Uiso 1 1 calc R . .
H29B H 0.6380 -0.2351 -0.0039 0.109 Uiso 1 1 calc R . .
H29C H 0.7291 -0.2850 0.0335 0.109 Uiso 1 1 calc R . .
C26 C 0.6491(2) 0.1856(2) 0.08353(13) 0.0420(7) Uani 1 1 d . . .
C11 C 0.7526(2) 0.1950(2) 0.12242(12) 0.0392(7) Uani 1 1 d . . .
C12 C 0.8093(3) 0.2753(3) 0.12584(15) 0.0559(9) Uani 1 1 d . . .
H12 H 0.7877 0.3244 0.1022 0.067 Uiso 1 1 calc R . .
C13 C 0.8979(3) 0.2836(3) 0.16407(17) 0.0647(11) Uani 1 1 d . . .
H13 H 0.9365 0.3374 0.1659 0.078 Uiso 1 1 calc R . .
C14 C 0.9277(3) 0.2114(3) 0.19908(17) 0.0617(11) Uani 1 1 d . . .
H14 H 0.9863 0.2151 0.2256 0.074 Uiso 1 1 calc R . .
C15 C 0.8687(3) 0.1337(3) 0.19389(15) 0.0540(9) Uani 1 1 d . . .
H15 H 0.8884 0.0849 0.2180 0.065 Uiso 1 1 calc R . .
C27 C 0.6267(3) 0.2752(3) 0.04958(16) 0.0636(11) Uani 1 1 d . . .
H27A H 0.6335 0.3283 0.0732 0.095 Uiso 1 1 calc R . .
H27B H 0.5596 0.2727 0.0283 0.095 Uiso 1 1 calc R . .
H27C H 0.6732 0.2805 0.0261 0.095 Uiso 1 1 calc R . .
C6 C 0.5104(3) 0.0848(3) 0.18062(15) 0.0525(9) Uani 1 1 d . . .
H6 H 0.5154 0.0316 0.2020 0.063 Uiso 1 1 calc R . .
C7 C 0.4358(3) 0.1493(3) 0.18349(19) 0.0665(11) Uani 1 1 d . . .
H7 H 0.3899 0.1382 0.2051 0.080 Uiso 1 1 calc R . .
C8 C 0.4313(3) 0.2292(3) 0.15401(19) 0.0680(12) Uani 1 1 d . . .
H8 H 0.3832 0.2742 0.1559 0.082 Uiso 1 1 calc R . .
C9 C 0.4988(3) 0.2424(3) 0.12145(16) 0.0558(9) Uani 1 1 d . . .
H9 H 0.4969 0.2969 0.1013 0.067 Uiso 1 1 calc R . .
C32 C 0.6478(3) -0.0134(2) 0.35948(17) 0.0556(9) Uani 1 1 d . . .
N13 N 0.5669(3) -0.0247(3) 0.3634(2) 0.1019(16) Uani 1 1 d . . .
C44 C 0.8319(3) 0.1049(2) 0.45250(13) 0.0444(8) Uani 1 1 d . . .
C48 C 0.7056(2) 0.2318(2) 0.27279(13) 0.0436(8) Uani 1 1 d . . .
H48 H 0.7004 0.1815 0.2492 0.052 Uiso 1 1 calc R . .
C49 C 0.6804(3) 0.3211(2) 0.25409(15) 0.0539(9) Uani 1 1 d . . .
H49 H 0.6572 0.3310 0.2173 0.065 Uiso 1 1 calc R . .
C50 C 0.6892(3) 0.3970(2) 0.28967(16) 0.0566(9) Uani 1 1 d . . .
H50 H 0.6720 0.4563 0.2759 0.068 Uiso 1 1 calc R . .
C51 C 0.7228(3) 0.3858(2) 0.34456(15) 0.0520(9) Uani 1 1 d . . .
H51 H 0.7290 0.4366 0.3678 0.062 Uiso 1 1 calc R . .
C43 C 0.8662(3) 0.1165(3) 0.50779(14) 0.0564(10) Uani 1 1 d . . .
H43 H 0.8702 0.1754 0.5235 0.068 Uiso 1 1 calc R . .
C42 C 0.8945(3) 0.0371(3) 0.53887(14) 0.0616(10) Uani 1 1 d . . .
H42 H 0.9163 0.0428 0.5761 0.074 Uiso 1 1 calc R . .
C41 C 0.8908(3) -0.0491(3) 0.51571(14) 0.0580(10) Uani 1 1 d . . .
H41 H 0.9096 -0.1016 0.5369 0.070 Uiso 1 1 calc R . .
C40 C 0.8584(3) -0.0574(3) 0.45993(13) 0.0470(8) Uani 1 1 d . . .
C39 C 0.8519(3) -0.1379(2) 0.42502(14) 0.0475(8) Uani 1 1 d . . .
N11 N 0.8733(2) -0.2260(2) 0.43813(13) 0.0585(8) Uani 1 1 d . . .
C38 C 0.8558(3) -0.2706(2) 0.38845(17) 0.0534(9) Uani 1 1 d . . .
C33 C 0.8238(2) -0.2063(2) 0.34614(14) 0.0439(8) Uani 1 1 d . . .
C34 C 0.8020(3) -0.2329(2) 0.29185(16) 0.0515(9) Uani 1 1 d . . .
H34 H 0.7807 -0.1899 0.2643 0.062 Uiso 1 1 calc R . .
C35 C 0.8135(3) -0.3260(3) 0.28088(19) 0.0629(11) Uani 1 1 d . . .
H35 H 0.8003 -0.3460 0.2451 0.075 Uiso 1 1 calc R . .
C36 C 0.8442(3) -0.3905(3) 0.3218(2) 0.0730(13) Uani 1 1 d . . .
H36 H 0.8512 -0.4526 0.3126 0.088 Uiso 1 1 calc R . .
C37 C 0.8644(3) -0.3658(3) 0.3754(2) 0.0691(12) Uani 1 1 d . . .
H37 H 0.8832 -0.4102 0.4024 0.083 Uiso 1 1 calc R . .
C31 C 0.9225(3) 0.0297(3) 0.33994(13) 0.0475(8) Uani 1 1 d . . .
N12 N 0.9998(3) 0.0413(3) 0.33087(16) 0.0791(11) Uani 1 1 d . . .
O1 O 0.8391(5) 0.3626(5) 0.5153(2) 0.190(3) Uani 1 1 d . . .
C1S C 0.9127(6) 0.4199(6) 0.5194(4) 0.161(4) Uani 1 1 d . . .
C2S C 1.2647(7) 0.0222(6) 0.3479(4) 0.148(3) Uani 1 1 d D . .
O2 O 1.2081(6) 0.1029(7) 0.3602(3) 0.155(3) Uani 0.65 1 d PD A 1
C3S C 0.5000 0.5000 0.0000 0.40(3) Uani 1 2 d S . .
O2B O 1.3557(14) -0.0349(14) 0.3692(8) 0.181(7) Uani 0.35 1 d P A 2
O3 O 0.4406(18) 0.4412(14) 0.0197(8) 0.272(9) Uani 0.50 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'
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'
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'
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_3
N6 Co1 N5 176.50(11) .
N6 Co1 N4 91.72(11) .
N5 Co1 N4 87.61(10) .
N6 Co1 N3 92.53(11) .
N5 Co1 N3 88.30(10) .
N4 Co1 N3 175.03(10) .
N6 Co1 N2 95.11(11) .
N5 Co1 N2 88.39(10) .
N4 Co1 N2 96.75(10) .
N3 Co1 N2 80.31(10) .
N6 Co1 N1 90.72(11) .
N5 Co1 N1 85.79(10) .
N4 Co1 N1 82.69(9) .
N3 Co1 N1 99.82(9) .
N2 Co1 N1 174.16(10) .
C30 Fe1 N10 98.83(12) .
C30 Fe1 N9 179.75(13) .
N10 Fe1 N9 80.92(11) .
C30 Fe1 N7 99.40(12) .
N10 Fe1 N7 161.73(11) .
N9 Fe1 N7 80.85(11) .
C30 Fe1 C32 89.18(16) .
N10 Fe1 C32 91.02(13) .
N9 Fe1 C32 90.83(15) .
N7 Fe1 C32 90.47(13) .
C30 Fe1 C31 86.76(14) .
N10 Fe1 C31 90.24(13) .
N9 Fe1 C31 93.23(13) .
N7 Fe1 C31 89.57(13) .
C32 Fe1 C31 175.89(16) .
C25 N5 C21 120.0(3) .
C25 N5 Co1 119.9(2) .
C21 N5 Co1 119.7(2) .
C6 N1 C10 118.8(3) .
C6 N1 Co1 121.7(2) .
C10 N1 Co1 119.1(2) .
C45 N7 C47 104.2(3) .
C45 N7 Fe1 114.3(2) .
C47 N7 Fe1 141.5(2) .
C5 N2 C1 119.1(3) .
C5 N2 Co1 117.3(2) .
C1 N2 Co1 123.0(2) .
C20 N3 C16 118.3(3) .
C20 N3 Co1 120.1(2) .
C16 N3 Co1 121.4(2) .
C11 N4 C15 118.2(3) .
C11 N4 Co1 120.6(2) .
C15 N4 Co1 121.2(2) .
N1 C10 C9 120.8(3) .
N1 C10 C26 116.7(3) .
C9 C10 C26 122.4(3) .
C30 N6 Co1 168.2(3) .
N6 C30 Fe1 178.0(3) .
C44 N9 C40 122.2(3) .
C44 N9 Fe1 119.0(2) .
C40 N9 Fe1 118.8(2) .
N8 C45 N7 115.9(3) .
N8 C45 C44 128.4(3) .
N7 C45 C44 115.6(3) .
C45 N8 C46 103.1(3) .
N8 C46 C51 130.0(3) .
N8 C46 C47 109.8(3) .
C51 C46 C47 120.2(3) .
N7 C47 C48 131.6(3) .
N7 C47 C46 107.0(3) .
C48 C47 C46 121.4(3) .
C33 N10 C39 104.8(3) .
C33 N10 Fe1 140.8(2) .
C39 N10 Fe1 114.4(2) .
N5 C25 C24 120.4(3) .
N5 C25 C26 118.5(3) .
C24 C25 C26 121.1(3) .
C23 C24 C25 120.1(4) .
C23 C24 H24 120.0 .
C25 C24 H24 120.0 .
C22 C23 C24 119.3(3) .
C22 C23 H23 120.4 .
C24 C23 H23 120.4 .
C23 C22 C21 120.1(4) .
C23 C22 H22 120.0 .
C21 C22 H22 120.0 .
N5 C21 C22 120.0(3) .
N5 C21 C28 118.2(3) .
C22 C21 C28 121.8(3) .
C21 C28 C5 110.6(3) .
C21 C28 C29 109.6(3) .
C5 C28 C29 109.1(3) .
C21 C28 C20 110.0(3) .
C5 C28 C20 108.4(3) .
C29 C28 C20 109.0(3) .
N2 C5 C4 120.6(3) .
N2 C5 C28 117.2(3) .
C4 C5 C28 122.2(3) .
C3 C4 C5 119.5(4) .
C3 C4 H4 120.2 .
C5 C4 H4 120.2 .
C2 C3 C4 120.2(4) .
C2 C3 H3 119.9 .
C4 C3 H3 119.9 .
C3 C2 C1 117.7(4) .
C3 C2 H2 121.2 .
C1 C2 H2 121.2 .
N2 C1 C2 122.7(4) .
N2 C1 H1 118.7 .
C2 C1 H1 118.7 .
N3 C20 C19 120.8(3) .
N3 C20 C28 117.2(3) .
C19 C20 C28 122.0(3) .
C18 C19 C20 119.9(4) .
C18 C19 H19 120.1 .
C20 C19 H19 120.1 .
C17 C18 C19 119.1(4) .
C17 C18 H18 120.4 .
C19 C18 H18 120.4 .
C16 C17 C18 118.6(4) .
C16 C17 H17 120.7 .
C18 C17 H17 120.7 .
N3 C16 C17 123.3(4) .
N3 C16 H16 118.3 .
C17 C16 H16 118.3 .
C28 C29 H29A 109.5 .
C28 C29 H29B 109.5 .
H29A C29 H29B 109.5 .
C28 C29 H29C 109.5 .
H29A C29 H29C 109.5 .
H29B C29 H29C 109.5 .
C27 C26 C25 109.2(3) .
C27 C26 C10 109.2(3) .
C25 C26 C10 109.3(3) .
C27 C26 C11 109.1(3) .
C25 C26 C11 112.5(3) .
C10 C26 C11 107.4(2) .
N4 C11 C12 120.2(3) .
N4 C11 C26 117.2(3) .
C12 C11 C26 122.4(3) .
C11 C12 C13 120.7(4) .
C11 C12 H12 119.7 .
C13 C12 H12 119.7 .
C14 C13 C12 118.9(4) .
C14 C13 H13 120.6 .
C12 C13 H13 120.6 .
C15 C14 C13 117.9(4) .
C15 C14 H14 121.0 .
C13 C14 H14 121.0 .
N4 C15 C14 124.0(4) .
N4 C15 H15 118.0 .
C14 C15 H15 118.0 .
C26 C27 H27A 109.5 .
C26 C27 H27B 109.5 .
H27A C27 H27B 109.5 .
C26 C27 H27C 109.5 .
H27A C27 H27C 109.5 .
H27B C27 H27C 109.5 .
N1 C6 C7 122.6(4) .
N1 C6 H6 118.7 .
C7 C6 H6 118.7 .
C8 C7 C6 118.7(4) .
C8 C7 H7 120.7 .
C6 C7 H7 120.7 .
C7 C8 C9 119.2(4) .
C7 C8 H8 120.4 .
C9 C8 H8 120.4 .
C8 C9 C10 119.9(4) .
C8 C9 H9 120.0 .
C10 C9 H9 120.0 .
N13 C32 Fe1 179.3(4) .
N9 C44 C43 120.5(3) .
N9 C44 C45 110.2(3) .
C43 C44 C45 129.4(3) .
C49 C48 C47 117.5(3) .
C49 C48 H48 121.2 .
C47 C48 H48 121.2 .
C48 C49 C50 121.2(3) .
C48 C49 H49 119.4 .
C50 C49 H49 119.4 .
C51 C50 C49 121.5(3) .
C51 C50 H50 119.3 .
C49 C50 H50 119.3 .
C50 C51 C46 118.1(3) .
C50 C51 H51 120.9 .
C46 C51 H51 120.9 .
C44 C43 C42 117.7(4) .
C44 C43 H43 121.2 .
C42 C43 H43 121.2 .
C41 C42 C43 121.2(3) .
C41 C42 H42 119.4 .
C43 C42 H42 119.4 .
C42 C41 C40 119.3(3) .
C42 C41 H41 120.4 .
C40 C41 H41 120.4 .
N9 C40 C41 119.1(3) .
N9 C40 C39 110.0(3) .
C41 C40 C39 130.8(3) .
N11 C39 N10 115.3(3) .
N11 C39 C40 128.9(3) .
N10 C39 C40 115.8(3) .
C39 N11 C38 103.1(3) .
N11 C38 C33 110.7(3) .
N11 C38 C37 130.5(4) .
C33 C38 C37 118.8(4) .
N10 C33 C34 131.5(3) .
N10 C33 C38 106.1(3) .
C34 C33 C38 122.4(3) .
C35 C34 C33 117.0(4) .
C35 C34 H34 121.5 .
C33 C34 H34 121.5 .
C34 C35 C36 121.7(4) .
C34 C35 H35 119.2 .
C36 C35 H35 119.2 .
C37 C36 C35 122.1(4) .
C37 C36 H36 118.9 .
C35 C36 H36 118.9 .
C36 C37 C38 118.1(4) .
C36 C37 H37 121.0 .
C38 C37 H37 121.0 .
N12 C31 Fe1 177.7(4) .
O2 C2S O2B 142.7(12) .
O3 C3S O3 180(2) 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N6 2.009(3) .
Co1 N5 2.062(2) .
Co1 N4 2.100(3) .
Co1 N3 2.106(3) .
Co1 N2 2.182(3) .
Co1 N1 2.191(2) .
Fe1 C30 1.892(3) .
Fe1 N10 1.932(3) .
Fe1 N9 1.936(3) .
Fe1 N7 1.946(3) .
Fe1 C32 1.966(4) .
Fe1 C31 1.972(4) .
N5 C25 1.348(4) .
N5 C21 1.349(4) .
N1 C6 1.339(4) .
N1 C10 1.342(4) .
N7 C45 1.368(4) .
N7 C47 1.378(4) .
N2 C5 1.340(4) .
N2 C1 1.344(4) .
N3 C20 1.343(4) .
N3 C16 1.347(4) .
N4 C11 1.341(4) .
N4 C15 1.351(4) .
C10 C9 1.392(5) .
C10 C26 1.547(5) .
N6 C30 1.150(4) .
N9 C44 1.341(4) .
N9 C40 1.353(4) .
C45 N8 1.324(4) .
C45 C44 1.462(5) .
N8 C46 1.389(4) .
C46 C51 1.398(5) .
C46 C47 1.409(4) .
C47 C48 1.394(4) .
N10 C33 1.378(4) .
N10 C39 1.380(4) .
C25 C24 1.387(5) .
C25 C26 1.545(5) .
C24 C23 1.374(6) .
C24 H24 0.9300 .
C23 C22 1.347(6) .
C23 H23 0.9300 .
C22 C21 1.408(5) .
C22 H22 0.9300 .
C21 C28 1.543(5) .
C28 C5 1.545(5) .
C28 C29 1.548(5) .
C28 C20 1.548(5) .
C5 C4 1.381(5) .
C4 C3 1.374(7) .
C4 H4 0.9300 .
C3 C2 1.366(7) .
C3 H3 0.9300 .
C2 C1 1.381(6) .
C2 H2 0.9300 .
C1 H1 0.9300 .
C20 C19 1.389(5) .
C19 C18 1.374(6) .
C19 H19 0.9300 .
C18 C17 1.371(6) .
C18 H18 0.9300 .
C17 C16 1.363(5) .
C17 H17 0.9300 .
C16 H16 0.9300 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C26 C27 1.541(5) .
C26 C11 1.547(4) .
C11 C12 1.381(5) .
C12 C13 1.384(6) .
C12 H12 0.9300 .
C13 C14 1.368(6) .
C13 H13 0.9300 .
C14 C15 1.366(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C6 C7 1.390(5) .
C6 H6 0.9300 .
C7 C8 1.362(6) .
C7 H7 0.9300 .
C8 C9 1.374(6) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C32 N13 1.141(5) .
C44 C43 1.389(5) .
C48 C49 1.384(5) .
C48 H48 0.9300 .
C49 C50 1.402(5) .
C49 H49 0.9300 .
C50 C51 1.377(5) .
C50 H50 0.9300 .
C51 H51 0.9300 .
C43 C42 1.393(6) .
C43 H43 0.9300 .
C42 C41 1.364(6) .
C42 H42 0.9300 .
C41 C40 1.393(5) .
C41 H41 0.9300 .
C40 C39 1.445(5) .
C39 N11 1.324(4) .
N11 C38 1.386(5) .
C38 C33 1.411(5) .
C38 C37 1.416(5) .
C33 C34 1.397(5) .
C34 C35 1.380(5) .
C34 H34 0.9300 .
C35 C36 1.386(6) .
C35 H35 0.9300 .
C36 C37 1.374(6) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C31 N12 1.139(5) .
O1 C1S 1.285(8) .
C2S O2 1.462(10) .
C2S O2B 1.49(2) .
C3S O3 1.34(2) .
C3S O3 1.34(2) 3_665
