#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:15:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179101 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/63/4306362.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_4306362
loop_
_publ_author_name
'Ghenadie Novitchi'
'Fabrice Riblet'
'Rosario Scopelliti'
'Lothar Helm'
'Aurelian Gulea'
'André E. Merbach'
_publ_contact_author_address
;Ecole polytechnique fédérale de Lausanne
Institut des sciences et ingénierie chimiques
EPFL SB ISIC LCIB
BCH 3108 (Bât. BCH)
CH-1015 Lausanne
Switzerland
;
_publ_contact_author_email       lothar.helm@epfl.ch
_publ_contact_author_fax         '+41 21 693 98 71'
_publ_contact_author_name        'Lothar Helm'
_publ_contact_author_phone       '+41 21 693 98 75'
_publ_section_title
;
Mechanism of Pyridine-Ligand Exchanges at the Different Labile Sites of
3d Heterometallic and Mixed Valence μ3-oxo Trinuclear Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10587
_journal_page_last               10599
_journal_paper_doi               10.1021/ic801206m
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C45 H45 Co Fe2 N3 O13, C11 H9 N, 2(C2 H3 N)'
_chemical_formula_sum            'C60 H60 Co Fe2 N6 O13'
_chemical_formula_weight         1243.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 97.12(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.318(4)
_cell_length_b                   26.597(5)
_cell_length_c                   11.162(2)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.951
_cell_measurement_theta_min      4.233
_cell_volume                     5985(2)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs, 1990-2000)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0660
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            39281
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6306
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2580
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.827
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       0.0047(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0776
_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)+(0.1035P)²+55.2463P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2069
_refine_ls_wR_factor_ref         0.2299
_reflns_number_gt                4087
_reflns_number_total             5368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801206m_si_002_4.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4306362
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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 0.16480(5) 0.0000 0.29912(9) 0.0246(3) Uani 1 2 d S . .
Fe1 Fe 0.30743(4) 0.06237(3) 0.33813(8) 0.0302(3) Uani 1 1 d . . .
O1 O 0.15596(19) 0.05406(15) 0.1646(4) 0.0355(10) Uani 1 1 d . . .
O2 O 0.2515(2) 0.09680(15) 0.1940(4) 0.0421(11) Uani 1 1 d . . .
O3 O 0.1536(2) 0.05450(17) 0.4268(4) 0.0412(11) Uani 1 1 d . . .
O4 O 0.2504(2) 0.09658(19) 0.4540(4) 0.0507(13) Uani 1 1 d . . .
O5 O 0.3744(2) 0.04217(16) 0.2216(4) 0.0388(10) Uani 1 1 d . . .
O6 O 0.3759(2) 0.0421(2) 0.4834(4) 0.0497(12) Uani 1 1 d . . .
O7 O 0.2604(2) 0.0000 0.3268(5) 0.0244(11) Uani 1 2 d S . .
N1 N 0.0544(3) 0.0000 0.2675(5) 0.0224(13) Uani 1 2 d S . .
N2 N 0.3629(3) 0.1343(2) 0.3475(6) 0.0473(15) Uani 1 1 d . . .
C1 C 0.0218(5) 0.0157(4) 0.1635(10) 0.029(3) Uani 0.50 1 d P . .
H1 H 0.0471 0.0281 0.1036 0.035 Uiso 0.50 1 calc PR . .
C2 C -0.0483(5) 0.0153(3) 0.1361(9) 0.024(2) Uani 0.50 1 d P . .
H2 H -0.0690 0.0253 0.0587 0.029 Uiso 0.50 1 calc PR . .
C3 C -0.0861(4) 0.0000 0.2255(7) 0.0250(16) Uani 1 2 d S . .
C4 C -0.0519(5) -0.0157(4) 0.3353(10) 0.030(3) Uani 0.50 1 d P . .
H4 H -0.0756 -0.0267 0.3987 0.036 Uiso 0.50 1 calc PR . .
C5 C 0.0174(5) -0.0153(4) 0.3515(10) 0.031(3) Uani 0.50 1 d P . .
H5 H 0.0395 -0.0264 0.4268 0.037 Uiso 0.50 1 calc PR . .
C6 C -0.1600(4) 0.0000 0.2049(7) 0.0328(18) Uani 1 2 d S . .
C7 C -0.1943(5) 0.0000 0.0890(8) 0.057(3) Uani 1 2 d S . .
H7 H -0.1698 0.0000 0.0218 0.069 Uiso 1 2 calc SR . .
C8 C -0.2625(5) 0.0000 0.0686(10) 0.096(6) Uani 1 2 d S . .
H8 H -0.2846 0.0000 -0.0115 0.115 Uiso 1 2 calc SR . .
C9 C -0.2982(5) 0.0000 0.1661(10) 0.093(6) Uani 1 2 d S . .
H9 H -0.3453 0.0000 0.1530 0.111 Uiso 1 2 calc SR . .
C10 C -0.2663(6) 0.0000 0.2811(11) 0.105(7) Uani 1 2 d S . .
H10 H -0.2911 0.0000 0.3479 0.125 Uiso 1 2 calc SR . .
C11 C -0.1974(5) 0.0000 0.3003(9) 0.069(4) Uani 1 2 d S . .
H11 H -0.1756 0.0000 0.3806 0.082 Uiso 1 2 calc SR . .
C12 C 0.4297(4) 0.1347(3) 0.3545(9) 0.063(2) Uani 1 1 d . . .
H12 H 0.4527 0.1037 0.3682 0.075 Uiso 1 1 calc R . .
C13 C 0.4663(4) 0.1774(3) 0.3430(10) 0.073(3) Uani 1 1 d . . .
H13 H 0.5132 0.1753 0.3482 0.087 Uiso 1 1 calc R . .
C14 C 0.4350(4) 0.2233(3) 0.3237(9) 0.063(2) Uani 1 1 d . . .
C15 C 0.3654(4) 0.2238(3) 0.3191(10) 0.073(3) Uani 1 1 d . . .
H15 H 0.3413 0.2544 0.3075 0.088 Uiso 1 1 calc R . .
C16 C 0.3326(4) 0.1785(3) 0.3320(9) 0.066(3) Uani 1 1 d . . .
H16 H 0.2857 0.1793 0.3297 0.079 Uiso 1 1 calc R . .
C17 C 0.4726(4) 0.2709(3) 0.3015(10) 0.075(3) Uani 1 1 d . . .
C18 C 0.5402(5) 0.2743(4) 0.3465(12) 0.096(4) Uani 1 1 d . . .
H18 H 0.5623 0.2472 0.3897 0.115 Uiso 1 1 calc R . .
C19 C 0.5747(6) 0.3195(5) 0.3255(14) 0.106(5) Uani 1 1 d . . .
H19 H 0.6203 0.3223 0.3563 0.127 Uiso 1 1 calc R . .
C20 C 0.5446(5) 0.3584(4) 0.2634(14) 0.101(4) Uani 1 1 d . . .
H20 H 0.5692 0.3879 0.2507 0.121 Uiso 1 1 calc R . .
C21 C 0.4779(6) 0.3555(3) 0.2178(14) 0.110(5) Uani 1 1 d . . .
H21 H 0.4565 0.3825 0.1731 0.132 Uiso 1 1 calc R . .
C22 C 0.4425(5) 0.3108(3) 0.2400(12) 0.091(4) Uani 1 1 d . . .
H22 H 0.3966 0.3088 0.2112 0.109 Uiso 1 1 calc R . .
C23 C 0.1949(3) 0.0884(2) 0.1398(6) 0.0361(14) Uani 1 1 d . . .
C24 C 0.1716(4) 0.1217(4) 0.0326(9) 0.076(3) Uani 1 1 d . . .
H24A H 0.1237 0.1272 0.0288 0.114 Uiso 1 1 calc R . .
H24B H 0.1813 0.1054 -0.0419 0.114 Uiso 1 1 calc R . .
H24C H 0.1947 0.1541 0.0417 0.114 Uiso 1 1 calc R . .
C25 C 0.1919(3) 0.0876(3) 0.4774(6) 0.0482(18) Uani 1 1 d . . .
C26 C 0.1665(5) 0.1195(4) 0.5750(8) 0.074(3) Uani 1 1 d . . .
H26A H 0.2010 0.1434 0.6070 0.112 Uiso 1 1 calc R . .
H26B H 0.1554 0.0976 0.6403 0.112 Uiso 1 1 calc R . .
H26C H 0.1269 0.1379 0.5406 0.112 Uiso 1 1 calc R . .
C27 C 0.3916(4) 0.0000 0.1860(7) 0.0297(18) Uani 1 2 d S . .
C28 C 0.4387(4) 0.0000 0.0885(8) 0.042(2) Uani 1 2 d S . .
H28A H 0.4449 0.0345 0.0615 0.063 Uiso 0.50 1 calc PR . .
H28B H 0.4196 -0.0204 0.0198 0.063 Uiso 0.50 1 calc PR . .
H28C H 0.4817 -0.0141 0.1219 0.063 Uiso 0.50 1 calc PR . .
C29 C 0.3951(4) 0.0000 0.5248(8) 0.044(2) Uani 1 2 d S . .
C30 C 0.4456(5) 0.0000 0.6394(9) 0.060(3) Uani 1 2 d S . .
H30A H 0.4524 -0.0345 0.6692 0.090 Uiso 0.50 1 calc PR . .
H30B H 0.4288 0.0207 0.7016 0.090 Uiso 0.50 1 calc PR . .
H30C H 0.4879 0.0138 0.6206 0.090 Uiso 0.50 1 calc PR . .
N3 N -0.1799(9) 0.3059(6) -0.0223(15) 0.166(6) Uani 1 1 d . . .
C31 C -0.0365(7) 0.3061(4) -0.0068(14) 0.109(4) Uani 1 1 d . . .
C32 C -0.0710(7) 0.3482(4) 0.0313(14) 0.113(5) Uani 1 1 d . . .
H32 H -0.0467 0.3769 0.0620 0.136 Uiso 1 1 calc R . .
C33 C -0.1380(9) 0.3485(5) 0.0250(13) 0.117(5) Uani 1 1 d . . .
H33 H -0.1590 0.3776 0.0523 0.140 Uiso 1 1 calc R . .
C35 C -0.1433(12) 0.2661(6) -0.0557(15) 0.149(7) Uani 1 1 d . . .
H35 H -0.1669 0.2370 -0.0859 0.179 Uiso 1 1 calc R . .
C36 C -0.0712(9) 0.2647(5) -0.0488(14) 0.118(5) Uani 1 1 d . . .
H36 H -0.0491 0.2356 -0.0729 0.142 Uiso 1 1 calc R . .
N4 N 0.2119(11) 0.2640(8) 0.395(2) 0.223(10) Uani 1 1 d . . .
C37 C 0.1556(8) 0.3527(8) 0.3147(16) 0.155(7) Uani 1 1 d . . .
H37A H 0.1349 0.3681 0.3806 0.233 Uiso 1 1 calc R . .
H37B H 0.1220 0.3477 0.2448 0.233 Uiso 1 1 calc R . .
H37C H 0.1906 0.3749 0.2922 0.233 Uiso 1 1 calc R . .
C38 C 0.1851(10) 0.3029(9) 0.355(3) 0.183(10) Uani 1 1 d . . .
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'
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
O7 Co1 O3 94.86(16) . . ?
O7 Co1 O3 94.86(16) . 6 ?
O3 Co1 O3 89.2(3) . 6 ?
O7 Co1 O1 96.40(16) . 6 ?
O3 Co1 O1 168.74(17) . 6 ?
O3 Co1 O1 90.34(19) 6 6 ?
O7 Co1 O1 96.40(16) . . ?
O3 Co1 O1 90.34(19) . . ?
O3 Co1 O1 168.74(17) 6 . ?
O1 Co1 O1 88.0(3) 6 . ?
O7 Co1 N1 179.9(2) . . ?
O3 Co1 N1 85.07(16) . . ?
O3 Co1 N1 85.07(16) 6 . ?
O1 Co1 N1 83.68(16) 6 . ?
O1 Co1 N1 83.68(16) . . ?
O7 Fe1 O4 96.29(19) . . ?
O7 Fe1 O2 96.38(19) . . ?
O4 Fe1 O2 89.7(2) . . ?
O7 Fe1 O5 95.48(18) . . ?
O4 Fe1 O5 168.20(18) . . ?
O2 Fe1 O5 88.07(18) . . ?
O7 Fe1 O6 96.2(2) . . ?
O4 Fe1 O6 89.9(2) . . ?
O2 Fe1 O6 167.40(18) . . ?
O5 Fe1 O6 89.71(19) . . ?
O7 Fe1 N2 178.7(2) . . ?
O4 Fe1 N2 84.92(19) . . ?
O2 Fe1 N2 83.2(2) . . ?
O5 Fe1 N2 83.31(19) . . ?
O6 Fe1 N2 84.2(2) . . ?
C23 O1 Co1 131.4(4) . . ?
C23 O2 Fe1 132.9(4) . . ?
C25 O3 Co1 133.2(4) . . ?
C25 O4 Fe1 131.5(4) . . ?
C27 O5 Fe1 131.6(4) . . ?
C29 O6 Fe1 131.9(5) . . ?
Fe1 O7 Fe1 120.5(3) . 6 ?
Fe1 O7 Co1 119.75(13) . . ?
Fe1 O7 Co1 119.75(13) 6 . ?
C1 N1 C5 116.5(8) . . ?
C1 N1 Co1 121.4(6) . . ?
C5 N1 Co1 122.2(6) . . ?
C16 N2 C12 116.6(6) . . ?
C16 N2 Fe1 122.1(4) . . ?
C12 N2 Fe1 120.8(5) . . ?
N1 C1 C2 124.3(9) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C3 C2 C1 118.4(9) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 117.2(8) . . ?
C2 C3 C6 121.5(7) . . ?
C4 C3 C6 121.2(7) . . ?
C3 C4 C5 119.7(9) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 123.9(10) . . ?
N1 C5 H5 118.0 . . ?
C4 C5 H5 118.0 . . ?
C11 C6 C7 117.2(8) . . ?
C11 C6 C3 121.3(8) . . ?
C7 C6 C3 121.5(7) . . ?
C8 C7 C6 122.1(9) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C9 119.1(10) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C10 C9 C8 120.4(10) . . ?
C10 C9 H9 119.8 . . ?
C8 C9 H9 119.8 . . ?
C9 C10 C11 119.9(11) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C6 C11 C10 121.4(9) . . ?
C6 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
N2 C12 C13 123.6(8) . . ?
N2 C12 H12 118.2 . . ?
C13 C12 H12 118.2 . . ?
C12 C13 C14 120.2(7) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C15 117.0(7) . . ?
C13 C14 C17 122.2(7) . . ?
C15 C14 C17 120.7(8) . . ?
C16 C15 C14 118.6(8) . . ?
C16 C15 H15 120.7 . . ?
C14 C15 H15 120.7 . . ?
N2 C16 C15 123.9(7) . . ?
N2 C16 H16 118.0 . . ?
C15 C16 H16 118.0 . . ?
C22 C17 C18 119.1(8) . . ?
C22 C17 C14 121.9(8) . . ?
C18 C17 C14 119.0(10) . . ?
C17 C18 C19 118.3(12) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C20 C19 C18 122.0(11) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C21 120.4(9) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 118.2(12) . . ?
C20 C21 H21 120.9 . . ?
C22 C21 H21 120.9 . . ?
C17 C22 C21 122.0(10) . . ?
C17 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
O2 C23 O1 126.0(6) . . ?
O2 C23 C24 117.1(6) . . ?
O1 C23 C24 116.9(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 O4 125.4(6) . . ?
O3 C25 C26 117.7(6) . . ?
O4 C25 C26 116.9(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O5 C27 O5 126.8(7) 6 . ?
O5 C27 C28 116.6(4) 6 . ?
O5 C27 C28 116.6(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C29 O6 126.3(9) 6 . ?
O6 C29 C30 116.8(4) 6 . ?
O6 C29 C30 116.8(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C35 N3 C33 112.5(16) . . ?
C36 C31 C32 119.3(13) . . ?
C36 C31 C31 120.6(10) . 2 ?
C32 C31 C31 120.0(10) . 2 ?
C33 C32 C31 121.5(13) . . ?
C33 C32 H32 119.2 . . ?
C31 C32 H32 119.2 . . ?
C32 C33 N3 123.0(12) . . ?
C32 C33 H33 118.5 . . ?
N3 C33 H33 118.5 . . ?
N3 C35 C36 125.5(16) . . ?
N3 C35 H35 117.3 . . ?
C36 C35 H35 117.3 . . ?
C31 C36 C35 118.2(13) . . ?
C31 C36 H36 120.9 . . ?
C35 C36 H36 120.9 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 C37 175(2) . . ?
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 O7 1.929(5) . ?
Co1 O3 2.065(4) . ?
Co1 O3 2.065(4) 6 ?
Co1 O1 2.071(4) 6 ?
Co1 O1 2.071(4) . ?
Co1 N1 2.227(6) . ?
Fe1 O7 1.911(3) . ?
Fe1 O4 2.053(4) . ?
Fe1 O2 2.064(5) . ?
Fe1 O5 2.066(4) . ?
Fe1 O6 2.073(5) . ?
Fe1 N2 2.217(5) . ?
O1 C23 1.261(7) . ?
O2 C23 1.252(7) . ?
O3 C25 1.263(8) . ?
O4 C25 1.270(8) . ?
O5 C27 1.254(5) . ?
O6 C29 1.255(7) . ?
O7 Fe1 1.911(3) 6 ?
N1 C1 1.331(13) . ?
N1 C5 1.335(12) . ?
N2 C16 1.329(10) . ?
N2 C12 1.350(9) . ?
C1 C2 1.420(14) . ?
C1 H1 0.9500 . ?
C2 C3 1.394(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(13) . ?
C3 C6 1.491(11) . ?
C4 C5 1.397(15) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C11 1.383(12) . ?
C6 C7 1.391(12) . ?
C7 C8 1.376(14) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.365(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.389(15) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.370(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(12) . ?
C13 H13 0.9500 . ?
C14 C15 1.409(11) . ?
C14 C17 1.515(10) . ?
C15 C16 1.393(10) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.367(15) . ?
C17 C18 1.405(14) . ?
C18 C19 1.426(14) . ?
C18 H18 0.9500 . ?
C19 C20 1.348(18) . ?
C19 H19 0.9500 . ?
C20 C21 1.390(17) . ?
C20 H20 0.9500 . ?
C21 C22 1.426(12) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.518(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.519(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 O5 1.254(5) 6 ?
C27 C28 1.536(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O6 1.255(7) 6 ?
C29 C30 1.538(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
N3 C35 1.37(2) . ?
N3 C33 1.48(2) . ?
C31 C36 1.360(17) . ?
C31 C32 1.414(16) . ?
C31 C31 1.47(3) 2 ?
C32 C33 1.354(18) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C35 C36 1.46(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N4 C38 1.23(3) . ?
C37 C38 1.50(3) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O7 Co1 O1 C23 -23.1(5) . . . . ?
O3 Co1 O1 C23 71.8(5) . . . . ?
O3 Co1 O1 C23 159.3(8) 6 . . . ?
O1 Co1 O1 C23 -119.3(5) 6 . . . ?
N1 Co1 O1 C23 156.8(5) . . . . ?
O7 Fe1 O2 C23 19.7(6) . . . . ?
O4 Fe1 O2 C23 -76.6(6) . . . . ?
O5 Fe1 O2 C23 115.0(6) . . . . ?
O6 Fe1 O2 C23 -165.0(8) . . . . ?
N2 Fe1 O2 C23 -161.6(6) . . . . ?
O7 Co1 O3 C25 20.0(7) . . . . ?
O3 Co1 O3 C25 114.8(6) 6 . . . ?
O1 Co1 O3 C25 -157.7(9) 6 . . . ?
O1 Co1 O3 C25 -76.5(7) . . . . ?
N1 Co1 O3 C25 -160.1(7) . . . . ?
O7 Fe1 O4 C25 -21.2(7) . . . . ?
O2 Fe1 O4 C25 75.2(7) . . . . ?
O5 Fe1 O4 C25 154.4(9) . . . . ?
O6 Fe1 O4 C25 -117.4(7) . . . . ?
N2 Fe1 O4 C25 158.4(7) . . . . ?
O7 Fe1 O5 C27 -19.2(7) . . . . ?
O4 Fe1 O5 C27 165.3(9) . . . . ?
O2 Fe1 O5 C27 -115.4(6) . . . . ?
O6 Fe1 O5 C27 77.0(6) . . . . ?
N2 Fe1 O5 C27 161.2(7) . . . . ?
O7 Fe1 O6 C29 20.8(7) . . . . ?
O4 Fe1 O6 C29 117.1(7) . . . . ?
O2 Fe1 O6 C29 -154.5(8) . . . . ?
O5 Fe1 O6 C29 -74.7(7) . . . . ?
N2 Fe1 O6 C29 -158.0(7) . . . . ?
O4 Fe1 O7 Fe1 -134.9(3) . . . 6 ?
O2 Fe1 O7 Fe1 134.7(3) . . . 6 ?
O5 Fe1 O7 Fe1 46.0(3) . . . 6 ?
O6 Fe1 O7 Fe1 -44.3(3) . . . 6 ?
N2 Fe1 O7 Fe1 64(10) . . . 6 ?
O4 Fe1 O7 Co1 46.9(3) . . . . ?
O2 Fe1 O7 Co1 -43.5(3) . . . . ?
O5 Fe1 O7 Co1 -132.2(3) . . . . ?
O6 Fe1 O7 Co1 137.5(3) . . . . ?
N2 Fe1 O7 Co1 -114(10) . . . . ?
O3 Co1 O7 Fe1 -46.1(3) . . . . ?
O3 Co1 O7 Fe1 -135.7(3) 6 . . . ?
O1 Co1 O7 Fe1 133.4(3) 6 . . . ?
O1 Co1 O7 Fe1 44.8(3) . . . . ?
N1 Co1 O7 Fe1 -91(67) . . . . ?
O3 Co1 O7 Fe1 135.7(3) . . . 6 ?
O3 Co1 O7 Fe1 46.1(3) 6 . . 6 ?
O1 Co1 O7 Fe1 -44.8(3) 6 . . 6 ?
O1 Co1 O7 Fe1 -133.4(3) . . . 6 ?
N1 Co1 O7 Fe1 91(67) . . . 6 ?
O7 Co1 N1 C1 158(67) . . . . ?
O3 Co1 N1 C1 113.6(6) . . . . ?
O3 Co1 N1 C1 -156.8(6) 6 . . . ?
O1 Co1 N1 C1 -65.9(6) 6 . . . ?
O1 Co1 N1 C1 22.7(6) . . . . ?
O7 Co1 N1 C5 -21(67) . . . . ?
O3 Co1 N1 C5 -65.8(6) . . . . ?
O3 Co1 N1 C5 23.8(6) 6 . . . ?
O1 Co1 N1 C5 114.7(6) 6 . . . ?
O1 Co1 N1 C5 -156.7(6) . . . . ?
O7 Fe1 N2 C16 112(10) . . . . ?
O4 Fe1 N2 C16 -49.1(7) . . . . ?
O2 Fe1 N2 C16 41.2(7) . . . . ?
O5 Fe1 N2 C16 130.1(7) . . . . ?
O6 Fe1 N2 C16 -139.5(7) . . . . ?
O7 Fe1 N2 C12 -60(10) . . . . ?
O4 Fe1 N2 C12 139.1(7) . . . . ?
O2 Fe1 N2 C12 -130.5(7) . . . . ?
O5 Fe1 N2 C12 -41.7(7) . . . . ?
O6 Fe1 N2 C12 48.7(7) . . . . ?
C5 N1 C1 C2 -2.5(13) . . . . ?
Co1 N1 C1 C2 178.0(7) . . . . ?
N1 C1 C2 C3 3.5(14) . . . . ?
C1 C2 C3 C4 -2.3(11) . . . . ?
C1 C2 C3 C6 178.2(6) . . . . ?
C2 C3 C4 C5 0.4(12) . . . . ?
C6 C3 C4 C5 180.0(7) . . . . ?
C1 N1 C5 C4 0.4(13) . . . . ?
Co1 N1 C5 C4 179.9(8) . . . . ?
C3 C4 C5 N1 0.6(15) . . . . ?
C2 C3 C6 C11 -159.9(5) . . . . ?
C4 C3 C6 C11 20.5(5) . . . . ?
C2 C3 C6 C7 20.1(5) . . . . ?
C4 C3 C6 C7 -159.5(5) . . . . ?
C11 C6 C7 C8 0.0 . . . . ?
C3 C6 C7 C8 180.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C7 C6 C11 C10 0.000(1) . . . . ?
C3 C6 C11 C10 180.0 . . . . ?
C9 C10 C11 C6 0.000(1) . . . . ?
C16 N2 C12 C13 -2.0(14) . . . . ?
Fe1 N2 C12 C13 170.2(8) . . . . ?
N2 C12 C13 C14 0.4(16) . . . . ?
C12 C13 C14 C15 1.2(15) . . . . ?
C12 C13 C14 C17 -175.6(10) . . . . ?
C13 C14 C15 C16 -1.1(15) . . . . ?
C17 C14 C15 C16 175.8(9) . . . . ?
C12 N2 C16 C15 2.1(14) . . . . ?
Fe1 N2 C16 C15 -170.0(8) . . . . ?
C14 C15 C16 N2 -0.6(16) . . . . ?
C13 C14 C17 C22 155.2(10) . . . . ?
C15 C14 C17 C22 -21.5(14) . . . . ?
C13 C14 C17 C18 -25.4(15) . . . . ?
C15 C14 C17 C18 157.9(10) . . . . ?
C22 C17 C18 C19 -0.2(16) . . . . ?
C14 C17 C18 C19 -179.6(10) . . . . ?
C17 C18 C19 C20 -0.7(19) . . . . ?
C18 C19 C20 C21 0(2) . . . . ?
C19 C20 C21 C22 0.8(19) . . . . ?
C18 C17 C22 C21 1.3(16) . . . . ?
C14 C17 C22 C21 -179.3(9) . . . . ?
C20 C21 C22 C17 -1.6(18) . . . . ?
Fe1 O2 C23 O1 0.8(10) . . . . ?
Fe1 O2 C23 C24 -177.8(6) . . . . ?
Co1 O1 C23 O2 1.5(10) . . . . ?
Co1 O1 C23 C24 -179.9(6) . . . . ?
Co1 O3 C25 O4 3.6(13) . . . . ?
Co1 O3 C25 C26 -176.1(6) . . . . ?
Fe1 O4 C25 O3 -3.0(13) . . . . ?
Fe1 O4 C25 C26 176.7(6) . . . . ?
Fe1 O5 C27 O5 -5.5(13) . . . 6 ?
Fe1 O5 C27 C28 174.4(5) . . . . ?
Fe1 O6 C29 O6 0.5(14) . . . 6 ?
Fe1 O6 C29 C30 -177.6(5) . . . . ?
C36 C31 C32 C33 -1(2) . . . . ?
C31 C31 C32 C33 -177.0(16) 2 . . . ?
C31 C32 C33 N3 -1(3) . . . . ?
C35 N3 C33 C32 1(2) . . . . ?
C33 N3 C35 C36 -1(3) . . . . ?
C32 C31 C36 C35 2(2) . . . . ?
C31 C31 C36 C35 177.5(17) 2 . . . ?
N3 C35 C36 C31 -1(3) . . . . ?
