#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/46/1514653.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_1514653
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                 103.148(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.5995(10)
_cell_length_b                   14.2091(10)
_cell_length_c                   24.9650(19)
_cell_measurement_reflns_used    9849
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      25.30
_cell_measurement_theta_min      2.89
_cell_volume                     4697.7(6)
_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      90(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33940
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.722
_exptl_absorpt_correction_T_max  0.9313
_exptl_absorpt_correction_T_min  0.8573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_meas      ?
_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         0.792
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         8376
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0500
_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)+(0.0417P)²+13.5224P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1364
_reflns_number_gt                7378
_reflns_number_total             8376
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3sc22069a.txt
_cod_data_source_block           compound_[FeCo]90K
_cod_depositor_comments
;
The following automatic conversions were performed:

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

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1514653
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 0.29954(3) 0.99725(3) 0.352985(17) 0.01582(13) Uani 1 1 d . . .
Fe1 Fe 0.21365(4) 0.98793(3) 0.149385(19) 0.01836(13) Uani 1 1 d . . .
N11 N 0.1265(2) 1.2259(2) 0.06295(13) 0.0303(7) Uani 1 1 d . . .
N4 N 0.2185(2) 0.8785(2) 0.34662(11) 0.0192(6) Uani 1 1 d . . .
N1 N 0.4287(2) 0.89917(19) 0.35306(11) 0.0190(6) Uani 1 1 d . . .
N5 N 0.33049(19) 0.98372(19) 0.43313(11) 0.0168(6) Uani 1 1 d . . .
N2 N 0.1727(2) 1.0950(2) 0.35585(12) 0.0221(6) Uani 1 1 d . . .
N3 N 0.3748(2) 1.1192(2) 0.36073(11) 0.0194(6) Uani 1 1 d . . .
N9 N 0.1711(2) 0.9764(2) 0.07054(12) 0.0208(6) Uani 1 1 d . . .
C46 C 0.2634(2) 0.7739(2) 0.17401(14) 0.0180(7) Uani 1 1 d . . .
C47 C 0.2965(3) 0.7614(2) 0.23104(14) 0.0216(7) Uani 1 1 d . . .
H47 H 0.3007 0.8117 0.2553 0.026 Uiso 1 1 calc R . .
N8 N 0.2211(2) 0.7283(2) 0.08361(12) 0.0217(6) Uani 1 1 d . . .
N10 N 0.1796(2) 1.1178(2) 0.13153(12) 0.0205(6) Uani 1 1 d . . .
C38 C 0.1758(2) 1.2037(2) 0.15651(15) 0.0226(7) Uani 1 1 d . . .
C32 C 0.0761(3) 0.9649(2) 0.16020(14) 0.0239(8) Uani 1 1 d . . .
C11 C 0.2505(3) 0.8040(2) 0.37908(14) 0.0204(7) Uani 1 1 d . . .
C12 C 0.1939(3) 0.7216(3) 0.37346(15) 0.0264(8) Uani 1 1 d . . .
H12 H 0.2166 0.6708 0.3964 0.032 Uiso 1 1 calc R . .
C13 C 0.1046(3) 0.7140(3) 0.33442(16) 0.0317(9) Uani 1 1 d . . .
H13 H 0.0664 0.6592 0.3312 0.038 Uiso 1 1 calc R . .
C14 C 0.0734(3) 0.7899(3) 0.30010(16) 0.0305(9) Uani 1 1 d . . .
H14 H 0.0144 0.7868 0.2727 0.037 Uiso 1 1 calc R . .
C15 C 0.1317(3) 0.8701(3) 0.30757(15) 0.0267(8) Uani 1 1 d . . .
H15 H 0.1104 0.9211 0.2846 0.032 Uiso 1 1 calc R . .
C26 C 0.3545(3) 0.8120(2) 0.41924(14) 0.0198(7) Uani 1 1 d . . .
C10 C 0.4341(2) 0.8208(2) 0.38414(14) 0.0196(7) Uani 1 1 d . . .
C6 C 0.4937(3) 0.9080(3) 0.32026(15) 0.0269(8) Uani 1 1 d . . .
H6 H 0.4891 0.9613 0.2982 0.032 Uiso 1 1 calc R . .
C7 C 0.5673(3) 0.8423(3) 0.31740(17) 0.0315(9) Uani 1 1 d . . .
H7 H 0.6123 0.8520 0.2949 0.038 Uiso 1 1 calc R . .
C8 C 0.5722(3) 0.7619(3) 0.34878(17) 0.0313(9) Uani 1 1 d . . .
H8 H 0.6204 0.7159 0.3476 0.038 Uiso 1 1 calc R . .
C9 C 0.5046(3) 0.7504(3) 0.38208(16) 0.0276(8) Uani 1 1 d . . .
H9 H 0.5060 0.6960 0.4030 0.033 Uiso 1 1 calc R . .
C27 C 0.3755(3) 0.7226(3) 0.45506(16) 0.0289(8) Uani 1 1 d . . .
H27A H 0.3273 0.7182 0.4777 0.043 Uiso 1 1 calc R . .
H27B H 0.4424 0.7258 0.4781 0.043 Uiso 1 1 calc R . .
H27C H 0.3700 0.6682 0.4318 0.043 Uiso 1 1 calc R . .
C25 C 0.3605(2) 0.8994(2) 0.45678(14) 0.0197(7) Uani 1 1 d . . .
C21 C 0.3302(2) 1.0605(2) 0.46578(14) 0.0202(7) Uani 1 1 d . . .
C22 C 0.3636(3) 1.0541(3) 0.52249(14) 0.0265(8) Uani 1 1 d . . .
H22 H 0.3622 1.1067 0.5445 0.032 Uiso 1 1 calc R . .
C23 C 0.3986(3) 0.9698(3) 0.54595(15) 0.0277(8) Uani 1 1 d . . .
H23 H 0.4235 0.9654 0.5838 0.033 Uiso 1 1 calc R . .
C24 C 0.3967(3) 0.8918(3) 0.51316(14) 0.0262(8) Uani 1 1 d . . .
H24 H 0.4197 0.8342 0.5288 0.031 Uiso 1 1 calc R . .
C28 C 0.2929(3) 1.1545(2) 0.43753(14) 0.0218(7) Uani 1 1 d . . .
C5 C 0.1837(3) 1.1447(2) 0.40281(15) 0.0218(7) Uani 1 1 d . . .
C1 C 0.0815(3) 1.0960(3) 0.32041(16) 0.0292(8) Uani 1 1 d . . .
H1 H 0.0744 1.0649 0.2870 0.035 Uiso 1 1 calc R . .
C2 C -0.0019(3) 1.1410(3) 0.33136(18) 0.0361(10) Uani 1 1 d . . .
H2 H -0.0631 1.1420 0.3056 0.043 Uiso 1 1 calc R . .
C3 C 0.0087(3) 1.1844(3) 0.3816(2) 0.0436(11) Uani 1 1 d . . .
H3 H -0.0470 1.2115 0.3914 0.052 Uiso 1 1 calc R . .
C4 C 0.1023(3) 1.1874(3) 0.41755(18) 0.0334(9) Uani 1 1 d . . .
H4 H 0.1105 1.2178 0.4513 0.040 Uiso 1 1 calc R . .
C29 C 0.2952(3) 1.2320(3) 0.48119(16) 0.0310(9) Uani 1 1 d . . .
H29A H 0.2693 1.2896 0.4633 0.047 Uiso 1 1 calc R . .
H29B H 0.3635 1.2415 0.5014 0.047 Uiso 1 1 calc R . .
H29C H 0.2544 1.2130 0.5060 0.047 Uiso 1 1 calc R . .
C20 C 0.3628(2) 1.1827(2) 0.39909(14) 0.0212(7) Uani 1 1 d . . .
C16 C 0.4314(3) 1.1441(3) 0.32503(15) 0.0263(8) Uani 1 1 d . . .
H16 H 0.4375 1.1015 0.2977 0.032 Uiso 1 1 calc R . .
C17 C 0.4805(3) 1.2290(3) 0.32692(17) 0.0327(9) Uani 1 1 d . . .
H17 H 0.5196 1.2430 0.3019 0.039 Uiso 1 1 calc R . .
C18 C 0.4703(3) 1.2930(3) 0.36673(18) 0.0360(10) Uani 1 1 d . . .
H18 H 0.5033 1.3508 0.3694 0.043 Uiso 1 1 calc R . .
C19 C 0.4103(3) 1.2699(3) 0.40271(17) 0.0304(9) Uani 1 1 d . . .
H19 H 0.4018 1.3128 0.4294 0.037 Uiso 1 1 calc R . .
N6 N 0.2749(2) 1.0046(2) 0.27414(13) 0.0248(7) Uani 1 1 d . . .
C30 C 0.2541(3) 0.9994(2) 0.22672(15) 0.0220(7) Uani 1 1 d . . .
C31 C 0.3556(3) 1.0081(3) 0.14514(19) 0.0368(10) Uani 1 1 d . . .
N12 N 0.4381(3) 1.0203(3) 0.1435(3) 0.0757(17) Uani 1 1 d . . .
C44 C 0.1698(3) 0.8909(2) 0.04760(14) 0.0225(7) Uani 1 1 d . . .
C45 C 0.2076(3) 0.8202(2) 0.08959(14) 0.0200(7) Uani 1 1 d . . .
N7 N 0.2321(2) 0.85307(19) 0.14256(11) 0.0191(6) Uani 1 1 d . . .
C48 C 0.3226(3) 0.6712(2) 0.24958(15) 0.0245(8) Uani 1 1 d . . .
H48 H 0.3454 0.6608 0.2871 0.029 Uiso 1 1 calc R . .
C49 C 0.3156(3) 0.5947(2) 0.21330(16) 0.0274(8) Uani 1 1 d . . .
H49 H 0.3341 0.5351 0.2274 0.033 Uiso 1 1 calc R . .
C50 C 0.2819(3) 0.6060(2) 0.15725(15) 0.0237(8) Uani 1 1 d . . .
H50 H 0.2761 0.5548 0.1336 0.028 Uiso 1 1 calc R . .
C51 C 0.2567(2) 0.6968(2) 0.13708(14) 0.0203(7) Uani 1 1 d . . .
C43 C 0.1349(3) 0.8794(3) -0.00867(14) 0.0266(8) Uani 1 1 d . . .
H43 H 0.1307 0.8200 -0.0246 0.032 Uiso 1 1 calc R . .
C42 C 0.1060(3) 0.9597(3) -0.04068(15) 0.0312(9) Uani 1 1 d . . .
H42 H 0.0842 0.9540 -0.0786 0.037 Uiso 1 1 calc R . .
C41 C 0.1096(3) 1.0477(3) -0.01642(15) 0.0300(8) Uani 1 1 d . . .
H41 H 0.0903 1.1011 -0.0377 0.036 Uiso 1 1 calc R . .
C40 C 0.1425(3) 1.0547(3) 0.04032(15) 0.0245(8) Uani 1 1 d . . .
C39 C 0.1488(3) 1.1366(2) 0.07617(15) 0.0238(8) Uani 1 1 d . . .
C33 C 0.1972(3) 1.2300(3) 0.21208(16) 0.0258(8) Uani 1 1 d . . .
H33 H 0.2181 1.1860 0.2399 0.031 Uiso 1 1 calc R . .
C34 C 0.1862(3) 1.3241(3) 0.22394(18) 0.0320(9) Uani 1 1 d . . .
H34 H 0.1996 1.3437 0.2604 0.038 Uiso 1 1 calc R . .
C35 C 0.1549(3) 1.3903(3) 0.18170(19) 0.0353(10) Uani 1 1 d . . .
H35 H 0.1480 1.4529 0.1910 0.042 Uiso 1 1 calc R . .
C36 C 0.1341(3) 1.3656(3) 0.12683(18) 0.0352(10) Uani 1 1 d . . .
H36 H 0.1144 1.4104 0.0993 0.042 Uiso 1 1 calc R . .
C37 C 0.1437(3) 1.2698(2) 0.11397(16) 0.0257(8) Uani 1 1 d . . .
N13 N -0.0016(3) 0.9515(3) 0.16937(15) 0.0408(9) Uani 1 1 d . . .
O1 O 0.1641(3) 0.6425(3) 0.98012(13) 0.0560(9) Uani 1 1 d . . .
H1A H 0.1863 0.6601 1.0119 0.084 Uiso 1 1 calc R . .
O2A O -0.2060(3) 0.8871(3) 0.13687(19) 0.0562(16) Uani 0.759(8) 1 d P A 1
C1S C 0.0918(4) 0.5757(4) 0.9793(3) 0.0704(17) Uani 1 1 d . . .
H1S1 H 0.1163 0.5297 1.0073 0.106 Uiso 1 1 calc R . .
H1S2 H 0.0762 0.5456 0.9439 0.106 Uiso 1 1 calc R . .
H1S3 H 0.0320 0.6048 0.9860 0.106 Uiso 1 1 calc R . .
C2S C -0.2645(5) 0.9713(4) 0.1472(3) 0.0739(18) Uani 1 1 d . . .
O2B O -0.3647(11) 1.0283(12) 0.1228(8) 0.075(6) Uani 0.241(8) 1 d P A 2
C3S C 0.5000 0.5000 0.5000 0.273(16) Uani 1 2 d SDU . .
O3B O 0.4884(18) 0.5140(14) 0.4396(8) 0.105(7) Uani 0.25 1 d PU B 2
O3A O 0.4168(19) 0.451(2) 0.5170(11) 0.144(12) Uani 0.25 1 d PDU B 1
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_1
_geom_angle_site_symmetry_3
N6 Co1 N5 176.56(12) . .
N6 Co1 N3 91.02(12) . .
N5 Co1 N3 89.99(11) . .
N6 Co1 N4 90.02(12) . .
N5 Co1 N4 89.13(11) . .
N3 Co1 N4 177.05(11) . .
N6 Co1 N2 92.47(11) . .
N5 Co1 N2 90.94(11) . .
N3 Co1 N2 80.80(11) . .
N4 Co1 N2 96.40(11) . .
N6 Co1 N1 89.35(11) . .
N5 Co1 N1 87.24(11) . .
N3 Co1 N1 98.91(10) . .
N4 Co1 N1 83.86(10) . .
N2 Co1 N1 178.16(10) . .
C30 Fe1 N9 179.46(14) . .
C30 Fe1 N10 98.76(13) . .
N9 Fe1 N10 81.10(12) . .
C30 Fe1 N7 99.26(13) . .
N9 Fe1 N7 80.86(12) . .
N10 Fe1 N7 161.94(12) . .
C30 Fe1 C32 86.51(15) . .
N9 Fe1 C32 92.97(13) . .
N10 Fe1 C32 90.30(13) . .
N7 Fe1 C32 89.65(13) . .
C30 Fe1 C31 88.95(17) . .
N9 Fe1 C31 91.58(16) . .
N10 Fe1 C31 91.98(14) . .
N7 Fe1 C31 89.50(14) . .
C32 Fe1 C31 175.19(17) . .
C39 N11 C37 102.7(3) . .
C11 N4 C15 118.3(3) . .
C11 N4 Co1 121.3(2) . .
C15 N4 Co1 120.4(2) . .
C6 N1 C10 118.1(3) . .
C6 N1 Co1 124.5(2) . .
C10 N1 Co1 117.0(2) . .
C25 N5 C21 119.2(3) . .
C25 N5 Co1 120.3(2) . .
C21 N5 Co1 120.2(2) . .
C5 N2 C1 117.9(3) . .
C5 N2 Co1 114.9(2) . .
C1 N2 Co1 126.0(2) . .
C16 N3 C20 118.1(3) . .
C16 N3 Co1 121.3(2) . .
C20 N3 Co1 120.3(2) . .
C44 N9 C40 122.3(3) . .
C44 N9 Fe1 119.0(2) . .
C40 N9 Fe1 118.7(2) . .
N7 C46 C47 131.7(3) . .
N7 C46 C51 107.0(3) . .
C47 C46 C51 121.3(3) . .
C48 C47 C46 117.1(3) . .
C48 C47 H47 121.5 . .
C46 C47 H47 121.5 . .
C45 N8 C51 103.6(3) . .
C39 N10 C38 104.3(3) . .
C39 N10 Fe1 114.9(2) . .
C38 N10 Fe1 140.8(2) . .
N10 C38 C33 131.6(3) . .
N10 C38 C37 106.7(3) . .
C33 C38 C37 121.8(3) . .
N13 C32 Fe1 176.4(3) . .
N4 C11 C12 120.4(3) . .
N4 C11 C26 117.3(3) . .
C12 C11 C26 122.2(3) . .
C13 C12 C11 121.1(4) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C12 C13 C14 118.3(3) . .
C12 C13 H13 120.8 . .
C14 C13 H13 120.8 . .
C15 C14 C13 118.3(3) . .
C15 C14 H14 120.8 . .
C13 C14 H14 120.8 . .
N4 C15 C14 123.5(4) . .
N4 C15 H15 118.2 . .
C14 C15 H15 118.2 . .
C11 C26 C27 109.8(3) . .
C11 C26 C10 107.2(3) . .
C27 C26 C10 109.5(3) . .
C11 C26 C25 111.6(3) . .
C27 C26 C25 109.4(3) . .
C10 C26 C25 109.3(3) . .
N1 C10 C9 121.3(3) . .
N1 C10 C26 116.1(3) . .
C9 C10 C26 122.6(3) . .
N1 C6 C7 123.7(4) . .
N1 C6 H6 118.2 . .
C7 C6 H6 118.2 . .
C8 C7 C6 118.2(3) . .
C8 C7 H7 120.9 . .
C6 C7 H7 120.9 . .
C7 C8 C9 119.1(3) . .
C7 C8 H8 120.4 . .
C9 C8 H8 120.4 . .
C8 C9 C10 119.6(3) . .
C8 C9 H9 120.2 . .
C10 C9 H9 120.2 . .
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 . .
N5 C25 C24 120.9(3) . .
N5 C25 C26 118.4(3) . .
C24 C25 C26 120.7(3) . .
N5 C21 C22 120.9(3) . .
N5 C21 C28 117.7(3) . .
C22 C21 C28 121.4(3) . .
C23 C22 C21 119.6(3) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
C22 C23 C24 119.5(3) . .
C22 C23 H23 120.2 . .
C24 C23 H23 120.2 . .
C23 C24 C25 119.8(3) . .
C23 C24 H24 120.1 . .
C25 C24 H24 120.1 . .
C21 C28 C29 110.1(3) . .
C21 C28 C5 110.7(3) . .
C29 C28 C5 108.8(3) . .
C21 C28 C20 108.9(3) . .
C29 C28 C20 109.6(3) . .
C5 C28 C20 108.8(3) . .
N2 C5 C4 121.6(3) . .
N2 C5 C28 115.9(3) . .
C4 C5 C28 122.4(3) . .
N2 C1 C2 123.2(4) . .
N2 C1 H1 118.4 . .
C2 C1 H1 118.4 . .
C3 C2 C1 117.9(4) . .
C3 C2 H2 121.1 . .
C1 C2 H2 121.1 . .
C2 C3 C4 119.7(4) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
C3 C4 C5 119.3(4) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
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 . .
N3 C20 C19 120.7(3) . .
N3 C20 C28 117.1(3) . .
C19 C20 C28 122.1(3) . .
N3 C16 C17 123.5(4) . .
N3 C16 H16 118.2 . .
C17 C16 H16 118.2 . .
C16 C17 C18 118.5(4) . .
C16 C17 H17 120.8 . .
C18 C17 H17 120.8 . .
C17 C18 C19 118.9(4) . .
C17 C18 H18 120.6 . .
C19 C18 H18 120.6 . .
C18 C19 C20 120.2(4) . .
C18 C19 H19 119.9 . .
C20 C19 H19 119.9 . .
C30 N6 Co1 172.0(3) . .
N6 C30 Fe1 177.1(3) . .
N12 C31 Fe1 179.0(5) . .
N9 C44 C43 120.5(3) . .
N9 C44 C45 110.4(3) . .
C43 C44 C45 129.1(3) . .
N8 C45 N7 115.7(3) . .
N8 C45 C44 129.0(3) . .
N7 C45 C44 115.3(3) . .
C45 N7 C46 104.3(3) . .
C45 N7 Fe1 114.4(2) . .
C46 N7 Fe1 141.4(2) . .
C47 C48 C49 121.8(3) . .
C47 C48 H48 119.1 . .
C49 C48 H48 119.1 . .
C50 C49 C48 121.5(3) . .
C50 C49 H49 119.2 . .
C48 C49 H49 119.2 . .
C49 C50 C51 118.0(3) . .
C49 C50 H50 121.0 . .
C51 C50 H50 121.0 . .
N8 C51 C50 130.3(3) . .
N8 C51 C46 109.5(3) . .
C50 C51 C46 120.2(3) . .
C44 C43 C42 118.1(4) . .
C44 C43 H43 121.0 . .
C42 C43 H43 121.0 . .
C41 C42 C43 120.6(3) . .
C41 C42 H42 119.7 . .
C43 C42 H42 119.7 . .
C42 C41 C40 118.8(3) . .
C42 C41 H41 120.6 . .
C40 C41 H41 120.6 . .
N9 C40 C41 119.7(3) . .
N9 C40 C39 110.2(3) . .
C41 C40 C39 130.1(3) . .
N11 C39 N10 115.8(3) . .
N11 C39 C40 129.1(3) . .
N10 C39 C40 115.0(3) . .
C34 C33 C38 117.5(4) . .
C34 C33 H33 121.3 . .
C38 C33 H33 121.3 . .
C33 C34 C35 121.0(4) . .
C33 C34 H34 119.5 . .
C35 C34 H34 119.5 . .
C36 C35 C34 122.2(4) . .
C36 C35 H35 118.9 . .
C34 C35 H35 118.9 . .
C35 C36 C37 117.6(4) . .
C35 C36 H36 121.2 . .
C37 C36 H36 121.2 . .
N11 C37 C38 110.5(3) . .
N11 C37 C36 129.5(3) . .
C38 C37 C36 120.0(4) . .
C1S O1 H1A 109.5 . .
O1 C1S H1S1 109.5 . .
O1 C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
O1 C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
O2A C2S O2B 142.2(9) . .
O3A C3S O3A 180.0(17) 3_666 .
O3A C3S O3B 116.3(14) 3_666 3_666
O3A C3S O3B 63.7(14) . 3_666
O3A C3S O3B 63.7(14) 3_666 .
O3A C3S O3B 116.3(14) . .
O3B C3S O3B 180.0(3) 3_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N6 1.923(3) .
Co1 N5 1.958(3) .
Co1 N3 1.999(3) .
Co1 N4 2.001(3) .
Co1 N2 2.228(3) .
Co1 N1 2.242(3) .
Fe1 C30 1.890(4) .
Fe1 N9 1.928(3) .
Fe1 N10 1.929(3) .
Fe1 N7 1.945(3) .
Fe1 C32 1.977(4) .
Fe1 C31 1.978(4) .
N11 C39 1.328(5) .
N11 C37 1.390(5) .
N4 C11 1.344(4) .
N4 C15 1.354(4) .
N1 C6 1.341(4) .
N1 C10 1.349(4) .
N5 C25 1.356(4) .
N5 C21 1.362(4) .
N2 C5 1.348(4) .
N2 C1 1.349(5) .
N3 C16 1.350(4) .
N3 C20 1.353(4) .
N9 C44 1.342(4) .
N9 C40 1.351(4) .
C46 N7 1.383(4) .
C46 C47 1.403(5) .
C46 C51 1.421(5) .
C47 C48 1.382(5) .
C47 H47 0.9300 .
N8 C45 1.332(4) .
N8 C51 1.386(4) .
N10 C39 1.376(4) .
N10 C38 1.377(4) .
C38 C33 1.402(5) .
C38 C37 1.411(5) .
C32 N13 1.147(5) .
C11 C12 1.392(5) .
C11 C26 1.540(5) .
C12 C13 1.377(5) .
C12 H12 0.9300 .
C13 C14 1.383(6) .
C13 H13 0.9300 .
C14 C15 1.377(5) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C26 C27 1.542(5) .
C26 C10 1.545(5) .
C26 C25 1.547(5) .
C10 C9 1.395(5) .
C6 C7 1.383(5) .
C6 H6 0.9300 .
C7 C8 1.378(6) .
C7 H7 0.9300 .
C8 C9 1.383(5) .
C8 H8 0.9300 .
C9 H9 0.9300 .
C27 H27A 0.9600 .
C27 H27B 0.9600 .
C27 H27C 0.9600 .
C25 C24 1.386(5) .
C21 C22 1.388(5) .
C21 C28 1.541(5) .
C22 C23 1.370(6) .
C22 H22 0.9300 .
C23 C24 1.374(5) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C28 C29 1.545(5) .
C28 C5 1.546(5) .
C28 C20 1.549(5) .
C5 C4 1.384(5) .
C1 C2 1.382(5) .
C1 H1 0.9300 .
C2 C3 1.376(6) .
C2 H2 0.9300 .
C3 C4 1.381(6) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C20 C19 1.392(5) .
C16 C17 1.375(5) .
C16 H16 0.9300 .
C17 C18 1.377(6) .
C17 H17 0.9300 .
C18 C19 1.383(6) .
C18 H18 0.9300 .
C19 H19 0.9300 .
N6 C30 1.155(5) .
C31 N12 1.145(6) .
C44 C43 1.386(5) .
C44 C45 1.458(5) .
C45 N7 1.370(4) .
C48 C49 1.403(5) .
C48 H48 0.9300 .
C49 C50 1.379(5) .
C49 H49 0.9300 .
C50 C51 1.400(5) .
C50 H50 0.9300 .
C43 C42 1.397(5) .
C43 H43 0.9300 .
C42 C41 1.385(6) .
C42 H42 0.9300 .
C41 C40 1.389(5) .
C41 H41 0.9300 .
C40 C39 1.459(5) .
C33 C34 1.384(5) .
C33 H33 0.9300 .
C34 C35 1.405(6) .
C34 H34 0.9300 .
C35 C36 1.380(6) .
C35 H35 0.9300 .
C36 C37 1.411(5) .
C36 H36 0.9300 .
O1 C1S 1.363(6) .
O1 H1A 0.8200 .
O2A C2S 1.491(8) .
C1S H1S1 0.9600 .
C1S H1S2 0.9600 .
C1S H1S3 0.9600 .
C2S O2B 1.583(16) .
C3S O3A 1.474(16) 3_666
C3S O3A 1.474(16) .
C3S O3B 1.49(2) 3_666
C3S O3B 1.49(2) .
