#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:30:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179381 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/78/4327815.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_4327815
loop_
_publ_author_name
'Eduard N. Chygorin'
'Oksana V. Nesterova'
'Julia A. Rusanova'
'Vladimir N. Kokozay'
'Volodymyr V. Bon'
'Roman Boča'
'Andrew Ozarowski'
_publ_section_title
;
 Novel Heterometallic Schiff Base Complexes Featuring Unusual Tetranuclear
 {CoIII2FeIII2(μ-O)6} and Octanuclear {CoIII4FeIII4(μ-O)14} Cores:
 Direct Synthesis, Crystal Structures, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              386
_journal_page_last               396
_journal_paper_doi               10.1021/ic2017962
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         '(C92 H100 Co4 Fe4 N16 O50 S2) 18(C2 H6 O S)'
_chemical_formula_sum            'C128 H208 Co4 Fe4 N16 O68 S20'
_chemical_formula_weight         4159.42
_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                113.302(2)
_cell_angle_beta                 100.481(2)
_cell_angle_gamma                90.571(2)
_cell_formula_units_Z            1
_cell_length_a                   16.2029(5)
_cell_length_b                   16.9908(5)
_cell_length_c                   18.0633(5)
_cell_measurement_reflns_used    8674
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.28
_cell_measurement_theta_min      2.30
_cell_volume                     4472.5(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      173(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0827
_diffrn_reflns_av_sigmaI/netI    0.1322
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            80871
_diffrn_reflns_theta_full        28.72
_diffrn_reflns_theta_max         28.72
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  0.8809
_exptl_absorpt_correction_T_min  0.6345
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_meas      0
_exptl_crystal_description       prizm
_exptl_crystal_F_000             2164
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.937
_refine_diff_density_min         -1.466
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    costr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1127
_refine_ls_number_reflns         22545
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.2008
_refine_ls_R_factor_gt           0.0918
_refine_ls_shift/su_max          0.061
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1717P)²+5.9243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2503
_refine_ls_wR_factor_ref         0.3297
_reflns_number_gt                10246
_reflns_number_total             22545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2017962_si_002.cif
_cod_data_source_block           k2o
_cod_database_code               4327815
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
Fe1 Fe 0.93685(5) 0.98668(6) 0.41804(5) 0.0228(2) Uani 1 1 d . . .
Fe2 Fe 0.78535(6) 0.85005(6) 0.30653(6) 0.0326(3) Uani 1 1 d . . .
Co1 Co 0.97204(5) 1.11394(5) 0.34810(5) 0.0250(2) Uani 1 1 d . . .
Co2 Co 0.83007(6) 0.71032(6) 0.16082(5) 0.0346(3) Uani 1 1 d . . .
N1 N 1.0890(3) 1.1051(3) 0.3829(3) 0.0244(11) Uani 1 1 d . . .
N2 N 1.2572(5) 1.4651(5) 0.5870(5) 0.061(2) Uani 1 1 d . . .
N3 N 0.8530(3) 1.1123(3) 0.3154(3) 0.0268(12) Uani 1 1 d . . .
N4 N 0.7769(6) 1.0108(5) -0.0536(4) 0.063(2) Uani 1 1 d . . .
N5 N 0.7235(4) 0.7169(4) 0.1022(3) 0.0356(14) Uani 1 1 d . . .
N6 N 0.5553(5) 0.3521(5) -0.0802(5) 0.061(2) Uani 1 1 d . . .
N7 N 0.9362(4) 0.7142(3) 0.2283(3) 0.0315(13) Uani 1 1 d . . .
N8 N 1.2029(6) 0.7934(5) 0.0670(6) 0.069(2) Uani 1 1 d . . .
O1 O 0.9797(3) 1.2356(3) 0.3897(3) 0.0297(10) Uani 1 1 d . . .
O2 O 0.9632(2) 0.9928(3) 0.3135(2) 0.0225(9) Uani 1 1 d . . .
O3 O 1.0590(2) 0.9890(3) 0.4623(2) 0.0232(9) Uani 1 1 d . . .
O4 O 1.2669(3) 1.0384(3) 0.3740(3) 0.0461(13) Uani 1 1 d . . .
H4 H 1.3078 1.0303 0.3499 0.069 Uiso 1 1 calc R . .
O5 O 1.3231(4) 1.4351(4) 0.6051(4) 0.0710(19) Uani 1 1 d . . .
O6 O 1.2488(5) 1.5409(4) 0.6080(5) 0.094(3) Uani 1 1 d . . .
O7 O 0.9971(3) 1.1083(3) 0.2482(3) 0.0323(11) Uani 1 1 d . . .
O8 O 0.9458(3) 1.1152(3) 0.4465(2) 0.0229(9) Uani 1 1 d . . .
O9 O 0.8145(3) 0.9778(3) 0.3734(3) 0.0295(10) Uani 1 1 d . . .
O10A O 0.7020(6) 1.2076(6) 0.4494(5) 0.040(2) Uani 0.55 1 d P A 1
O10B O 0.6726(10) 1.1676(11) 0.3274(10) 0.085(5) Uani 0.45 1 d P A 2
O11 O 0.8085(5) 1.0072(5) -0.1123(3) 0.078(2) Uani 1 1 d . . .
O12 O 0.7018(5) 0.9900(6) -0.0592(4) 0.087(2) Uani 1 1 d . . .
O13 O 0.8239(3) 0.5888(3) 0.1205(3) 0.0400(12) Uani 1 1 d . . .
O14 O 0.8364(3) 0.8323(3) 0.2062(3) 0.0325(11) Uani 1 1 d . . .
O15 O 0.6792(3) 0.8595(3) 0.2510(3) 0.0475(13) Uani 1 1 d . . .
O16A O 0.5912(6) 0.7812(6) -0.0109(5) 0.068(3) Uani 0.69 1 d P B 1
O16B O 0.6581(18) 0.8916(18) 0.0431(19) 0.119(11) Uani 0.31 1 d P B 2
O17 O 0.4968(4) 0.3763(4) -0.1186(4) 0.0686(19) Uani 1 1 d . . .
O18 O 0.5595(4) 0.2778(4) -0.0879(6) 0.096(3) Uani 1 1 d . . .
O19 O 0.8730(3) 0.7071(3) 0.0695(3) 0.0428(13) Uani 1 1 d . . .
O20 O 0.9057(3) 0.8615(3) 0.3698(3) 0.0280(10) Uani 1 1 d . . .
O21 O 0.7854(3) 0.7200(3) 0.2542(3) 0.0328(11) Uani 1 1 d . . .
O22 O 1.0739(5) 0.6647(4) 0.3444(4) 0.0720(19) Uani 1 1 d . . .
H22 H 1.0893 0.6704 0.3047 0.108 Uiso 1 1 calc R . .
O23 O 1.2576(5) 0.8077(6) 0.1268(5) 0.085(2) Uani 1 1 d . . .
O24 O 1.2166(5) 0.7970(5) 0.0020(5) 0.082(2) Uani 1 1 d . . .
O25 O 0.7417(3) 0.8348(3) 0.4018(3) 0.0463(13) Uani 1 1 d . . .
O26 O 0.8290(6) 0.7126(6) 0.8341(6) 0.114(3) Uani 1 1 d . . .
O27 O 0.3715(5) 0.0979(7) 0.3046(6) 0.116(3) Uani 1 1 d . . .
O28 O 0.4394(6) 0.7523(10) 0.3965(8) 0.185(2) Uani 1 1 d D . .
O29 O 0.5435(9) 0.6187(6) 0.8849(6) 0.188(7) Uani 1 1 d D . .
O30 O 0.3207(8) 0.4548(8) 0.3889(9) 0.227(8) Uani 1 1 d D . .
O31 O 0.1503(5) 0.5980(5) 0.2115(4) 0.098(3) Uani 1 1 d D . .
O32 O 0.5573(7) 0.2644(8) 0.4131(10) 0.207(7) Uani 1 1 d D . .
O33 O 0.8963(14) 0.4332(11) 0.2160(13) 0.44(2) Uani 1 1 d D . .
O34 O 0.3848(7) 0.9060(10) 0.8403(9) 0.200(7) Uani 1 1 d D . .
S1 S 0.65854(15) 0.80880(16) 0.41450(17) 0.0625(6) Uani 1 1 d D . .
S2 S 0.7883(2) 0.7866(2) 0.83012(18) 0.0872(9) Uani 1 1 d . . .
S3 S 0.4386(2) 0.0494(4) 0.2623(3) 0.1415(19) Uani 1 1 d D . .
S4 S 0.3541(4) 0.7210(5) 0.3469(5) 0.185(2) Uani 1 1 d D . .
S5 S 0.4869(3) 0.5840(2) 0.8033(2) 0.1181(14) Uani 1 1 d D . .
S6A S 0.2658(3) 0.5056(3) 0.3542(3) 0.115(3) Uani 0.784(12) 1 d PD . .
S6B S 0.2432(10) 0.4817(10) 0.4135(11) 0.160(14) Uani 0.216(12) 1 d PD . .
S7A S 0.1309(3) 0.5429(2) 0.1215(2) 0.0720(17) Uani 0.686(9) 1 d PD . .
S7B S 0.1223(6) 0.5033(6) 0.1661(7) 0.119(6) Uani 0.314(9) 1 d PD . .
S8A S 0.4882(3) 0.3087(4) 0.3870(4) 0.095(3) Uani 0.641(13) 1 d PD . .
S8B S 0.5221(8) 0.3431(8) 0.4650(10) 0.161(8) Uani 0.359(13) 1 d PD . .
S9 S 0.9034(4) 0.3863(3) 0.2679(3) 0.164(2) Uani 1 1 d D . .
S10A S 0.4612(8) 0.9012(11) 0.8969(9) 0.154(8) Uani 0.426(19) 1 d PD . .
S10B S 0.4200(8) 0.8288(9) 0.8532(6) 0.146(6) Uani 0.574(19) 1 d PD . .
C1 C 1.0464(4) 1.2859(4) 0.4360(4) 0.0305(15) Uani 1 1 d . . .
C2 C 1.0393(5) 1.3765(5) 0.4707(5) 0.050(2) Uani 1 1 d . . .
H2 H 0.9864 1.3975 0.4597 0.060 Uiso 1 1 calc R . .
C3 C 1.1078(6) 1.4344(5) 0.5203(5) 0.055(2) Uani 1 1 d . . .
H3 H 1.1016 1.4944 0.5435 0.066 Uiso 1 1 calc R . .
C4 C 1.1844(5) 1.4044(5) 0.5354(5) 0.047(2) Uani 1 1 d . . .
C5 C 1.1947(5) 1.3176(4) 0.5034(4) 0.0364(16) Uani 1 1 d . . .
H5 H 1.2489 1.2987 0.5140 0.044 Uiso 1 1 calc R . .
C6 C 1.1262(4) 1.2570(4) 0.4553(4) 0.0271(14) Uani 1 1 d . . .
C7 C 1.1438(4) 1.1683(4) 0.4261(4) 0.0286(14) Uani 1 1 d . . .
H7 H 1.2002 1.1561 0.4400 0.034 Uiso 1 1 calc R . .
C8 C 1.1138(4) 1.0154(4) 0.3550(4) 0.0264(14) Uani 1 1 d . . .
C9 C 1.0388(4) 0.9589(4) 0.2908(4) 0.0292(14) Uani 1 1 d . . .
H9A H 1.0420 0.9576 0.2361 0.035 Uiso 1 1 calc R . .
H9B H 1.0399 0.8993 0.2874 0.035 Uiso 1 1 calc R . .
C10 C 1.1317(4) 0.9905(4) 0.4290(4) 0.0246(13) Uani 1 1 d . . .
H10A H 1.1532 0.9330 0.4117 0.029 Uiso 1 1 calc R . .
H10B H 1.1762 1.0323 0.4723 0.029 Uiso 1 1 calc R . .
C11 C 1.1910(4) 1.0028(5) 0.3150(4) 0.0355(16) Uani 1 1 d . . .
H11A H 1.1944 0.9405 0.2839 0.043 Uiso 1 1 calc R . .
H11B H 1.1844 1.0304 0.2754 0.043 Uiso 1 1 calc R . .
C12 C 0.9418(4) 1.0884(4) 0.1803(4) 0.0301(15) Uani 1 1 d . . .
C13 C 0.9728(5) 1.0801(5) 0.1082(4) 0.0390(17) Uani 1 1 d . . .
H13 H 1.0314 1.0908 0.1122 0.047 Uiso 1 1 calc R . .
C14 C 0.9183(5) 1.0566(5) 0.0331(4) 0.0419(18) Uani 1 1 d . . .
H14 H 0.9392 1.0524 -0.0140 0.050 Uiso 1 1 calc R . .
C15 C 0.8342(5) 1.0395(5) 0.0270(4) 0.0410(18) Uani 1 1 d . . .
C16 C 0.7992(5) 1.0501(5) 0.0951(4) 0.0414(18) Uani 1 1 d . . .
H16 H 0.7401 1.0399 0.0892 0.050 Uiso 1 1 calc R . .
C17 C 0.8529(4) 1.0761(4) 0.1726(4) 0.0295(15) Uani 1 1 d . . .
C18 C 0.8133(4) 1.0905(4) 0.2404(4) 0.0313(15) Uani 1 1 d . . .
H18 H 0.7535 1.0836 0.2297 0.038 Uiso 1 1 calc R . .
C19 C 0.8056(4) 1.1260(4) 0.3824(4) 0.0283(14) Uani 1 1 d . A .
C20 C 0.8721(4) 1.1591(4) 0.4620(4) 0.0282(14) Uani 1 1 d . . .
H20A H 0.8858 1.2218 0.4812 0.034 Uiso 1 1 calc R . .
H20B H 0.8504 1.1485 0.5054 0.034 Uiso 1 1 calc R . .
C21 C 0.7592(4) 1.0413(4) 0.3700(4) 0.0295(14) Uani 1 1 d . . .
H21A H 0.7253 1.0528 0.4130 0.035 Uiso 1 1 calc R . .
H21B H 0.7200 1.0185 0.3159 0.035 Uiso 1 1 calc R . .
C22 C 0.7428(5) 1.1925(5) 0.3845(5) 0.0397(17) Uani 1 1 d . . .
H22A H 0.7722 1.2451 0.3915 0.048 Uiso 0.55 1 d PR A .
H22B H 0.7022 1.1725 0.3336 0.048 Uiso 0.55 1 d PR . .
H22C H 0.7265 1.2132 0.4370 0.048 Uiso 0.45 1 d PR . .
H22D H 0.7718 1.2402 0.3812 0.048 Uiso 0.45 1 d PR . .
C23 C 0.7583(5) 0.5375(5) 0.0762(4) 0.0381(17) Uani 1 1 d . . .
C24 C 0.7619(5) 0.4486(5) 0.0579(5) 0.050(2) Uani 1 1 d . . .
H24 H 0.8111 0.4294 0.0807 0.060 Uiso 1 1 calc R . .
C25 C 0.6956(6) 0.3896(5) 0.0080(5) 0.052(2) Uani 1 1 d . . .
H25 H 0.6990 0.3304 -0.0030 0.063 Uiso 1 1 calc R . .
C26 C 0.6245(5) 0.4160(5) -0.0259(5) 0.0455(19) Uani 1 1 d . . .
C27 C 0.6164(5) 0.5011(5) -0.0085(4) 0.0408(18) Uani 1 1 d . . .
H27 H 0.5660 0.5178 -0.0320 0.049 Uiso 1 1 calc R . .
C28 C 0.6822(5) 0.5646(4) 0.0441(4) 0.0351(16) Uani 1 1 d . . .
C29 C 0.6679(5) 0.6525(5) 0.0589(4) 0.0384(17) Uani 1 1 d . . .
H29 H 0.6144 0.6638 0.0355 0.046 Uiso 1 1 calc R . .
C30 C 0.7046(5) 0.8061(5) 0.1087(5) 0.047(2) Uani 1 1 d . B .
C31 C 0.7902(5) 0.8588(5) 0.1475(4) 0.0394(17) Uani 1 1 d . . .
H31A H 0.8224 0.8515 0.1040 0.047 Uiso 1 1 calc R . .
H31B H 0.7816 0.9205 0.1743 0.047 Uiso 1 1 calc R . .
C32 C 0.6441(5) 0.8400(5) 0.1674(5) 0.056(2) Uani 1 1 d . . .
H32A H 0.6226 0.8926 0.1630 0.067 Uiso 1 1 calc R . .
H32B H 0.5954 0.7965 0.1493 0.067 Uiso 1 1 calc R . .
C33 C 0.6710(6) 0.8067(6) 0.0237(6) 0.068(3) Uani 1 1 d . . .
H33A H 0.6829 0.8635 0.0268 0.081 Uiso 0.69 1 d PR B .
H33B H 0.7032 0.7690 -0.0131 0.081 Uiso 0.69 1 d PR . .
H33C H 0.7112 0.7848 -0.0108 0.081 Uiso 0.31 1 d PR . .
H33D H 0.6185 0.7716 -0.0022 0.081 Uiso 0.31 1 d PR . .
C34 C 0.9521(5) 0.7276(4) 0.0733(4) 0.0401(18) Uani 1 1 d . . .
C35 C 0.9711(6) 0.7394(5) 0.0039(5) 0.049(2) Uani 1 1 d . . .
H35 H 0.9268 0.7328 -0.0411 0.059 Uiso 1 1 calc R . .
C36 C 1.0521(6) 0.7598(6) 0.0011(5) 0.056(2) Uani 1 1 d . . .
H36 H 1.0643 0.7666 -0.0457 0.067 Uiso 1 1 calc R . .
C37 C 1.1166(6) 0.7706(5) 0.0680(5) 0.048(2) Uani 1 1 d . . .
C38 C 1.1015(5) 0.7590(5) 0.1352(5) 0.0444(19) Uani 1 1 d . . .
H38 H 1.1469 0.7645 0.1788 0.053 Uiso 1 1 calc R . .
C39 C 1.0195(5) 0.7394(4) 0.1396(4) 0.0363(17) Uani 1 1 d . . .
C40 C 1.0074(5) 0.7297(4) 0.2125(4) 0.0353(16) Uani 1 1 d . . .
H40 H 1.0565 0.7352 0.2527 0.042 Uiso 1 1 calc R . .
C41 C 0.9313(4) 0.7086(4) 0.3067(4) 0.0328(15) Uani 1 1 d . . .
C42 C 0.9565(4) 0.7979(4) 0.3779(4) 0.0303(15) Uani 1 1 d . . .
H42A H 0.9533 0.7933 0.4303 0.036 Uiso 1 1 calc R . .
H42B H 1.0157 0.8159 0.3809 0.036 Uiso 1 1 calc R . .
C43 C 0.8393(5) 0.6799(5) 0.2980(4) 0.0370(17) Uani 1 1 d . . .
H43A H 0.8295 0.6166 0.2680 0.044 Uiso 1 1 calc R . .
H43B H 0.8261 0.6956 0.3532 0.044 Uiso 1 1 calc R . .
C44 C 0.9854(5) 0.6417(5) 0.3241(5) 0.0394(17) Uani 1 1 d . . .
H44A H 0.9686 0.6320 0.3700 0.047 Uiso 1 1 calc R . .
H44B H 0.9729 0.5866 0.2749 0.047 Uiso 1 1 calc R . .
C45 C 0.5989(6) 0.8963(7) 0.4203(10) 0.134(7) Uani 1 1 d D . .
H45A H 0.6215 0.9460 0.4719 0.201 Uiso 1 1 calc R . .
H45B H 0.5400 0.8807 0.4188 0.201 Uiso 1 1 calc R . .
H45C H 0.6019 0.9111 0.3736 0.201 Uiso 1 1 calc R . .
C46 C 0.6045(7) 0.7304(7) 0.3174(7) 0.084(3) Uani 1 1 d . . .
H46A H 0.6310 0.6763 0.3050 0.125 Uiso 1 1 calc R . .
H46B H 0.6073 0.7512 0.2744 0.125 Uiso 1 1 calc R . .
H46C H 0.5454 0.7208 0.3195 0.125 Uiso 1 1 calc R . .
C47 C 0.7996(7) 0.7910(7) 0.7334(7) 0.078(3) Uani 1 1 d . . .
H47A H 0.8584 0.8086 0.7368 0.117 Uiso 1 1 calc R . .
H47B H 0.7633 0.8328 0.7229 0.117 Uiso 1 1 calc R . .
H47C H 0.7831 0.7341 0.6886 0.117 Uiso 1 1 calc R . .
C48 C 0.6816(9) 0.7563(11) 0.8006(9) 0.127(5) Uani 1 1 d . . .
H48A H 0.6610 0.7499 0.8459 0.191 Uiso 1 1 calc R . .
H48B H 0.6709 0.7014 0.7523 0.191 Uiso 1 1 calc R . .
H48C H 0.6523 0.8004 0.7869 0.191 Uiso 1 1 calc R . .
C49 C 0.5276(8) 0.0451(10) 0.3311(11) 0.175(9) Uani 1 1 d D . .
H49A H 0.5735 0.0245 0.3017 0.263 Uiso 1 1 calc R . .
H49B H 0.5140 0.0057 0.3557 0.263 Uiso 1 1 calc R . .
H49C H 0.5450 0.1027 0.3747 0.263 Uiso 1 1 calc R . .
C50 C 0.4145(13) -0.0590(8) 0.1875(13) 0.204(10) Uani 1 1 d D . .
H50A H 0.3650 -0.0621 0.1459 0.307 Uiso 1 1 calc R . .
H50B H 0.4027 -0.0964 0.2146 0.307 Uiso 1 1 calc R . .
H50C H 0.4627 -0.0779 0.1610 0.307 Uiso 1 1 calc R . .
C51 C 0.3492(12) 0.7077(13) 0.2439(7) 0.163(8) Uani 1 1 d D . .
H51A H 0.3900 0.6679 0.2203 0.245 Uiso 1 1 calc R . .
H51B H 0.3625 0.7635 0.2428 0.245 Uiso 1 1 calc R . .
H51C H 0.2923 0.6843 0.2118 0.245 Uiso 1 1 calc R . .
C52 C 0.2755(7) 0.7900(9) 0.3510(12) 0.155(8) Uani 1 1 d D . .
H52A H 0.2621 0.8124 0.4060 0.232 Uiso 1 1 calc R . .
H52B H 0.2250 0.7587 0.3100 0.232 Uiso 1 1 calc R . .
H52C H 0.2948 0.8379 0.3394 0.232 Uiso 1 1 calc R . .
C53 C 0.5295(10) 0.4897(8) 0.7455(11) 0.164(8) Uani 1 1 d D . .
H53A H 0.5830 0.5050 0.7343 0.246 Uiso 1 1 calc R . .
H53B H 0.4900 0.4580 0.6933 0.246 Uiso 1 1 calc R . .
H53C H 0.5392 0.4535 0.7765 0.246 Uiso 1 1 calc R . .
C54 C 0.3957(9) 0.5311(11) 0.8102(7) 0.123(5) Uani 1 1 d . . .
H54A H 0.3601 0.5740 0.8396 0.185 Uiso 1 1 calc R . .
H54B H 0.4123 0.4947 0.8401 0.185 Uiso 1 1 calc R . .
H54C H 0.3642 0.4953 0.7547 0.185 Uiso 1 1 calc R . .
C55 C 0.2480(14) 0.5950(9) 0.4427(9) 0.196(10) Uani 1 1 d D . .
H55A H 0.2983 0.6331 0.4709 0.294 Uiso 0.784(12) 1 d PR . .
H55B H 0.2050 0.6254 0.4242 0.294 Uiso 0.784(12) 1 d PR . .
H55C H 0.2289 0.5742 0.4795 0.294 Uiso 0.784(12) 1 d PR . .
H55D H 0.2924 0.6227 0.4900 0.294 Uiso 0.216(12) 1 d PR . .
H55E H 0.2569 0.6109 0.3992 0.294 Uiso 0.216(12) 1 d PR . .
H55F H 0.1948 0.6127 0.4569 0.294 Uiso 0.216(12) 1 d PR . .
C56 C 0.1591(7) 0.4609(11) 0.3296(12) 0.148(7) Uani 1 1 d D . .
H56A H 0.1522 0.4081 0.2812 0.223 Uiso 0.784(12) 1 d PR . .
H56B H 0.1458 0.4493 0.3742 0.223 Uiso 0.784(12) 1 d PR . .
H56C H 0.1220 0.5005 0.3189 0.223 Uiso 0.784(12) 1 d PR . .
H56D H 0.1468 0.3996 0.3011 0.223 Uiso 0.216(12) 1 d PR . .
H56E H 0.1107 0.4860 0.3501 0.223 Uiso 0.216(12) 1 d PR . .
H56F H 0.1728 0.4842 0.2924 0.223 Uiso 0.216(12) 1 d PR . .
C57 C 0.0260(6) 0.4903(8) 0.0961(9) 0.145(7) Uani 1 1 d D . .
H57A H -0.0154 0.5311 0.1003 0.217 Uiso 0.686(9) 1 d PR . .
H57B H 0.0164 0.4472 0.0407 0.217 Uiso 0.686(9) 1 d PR . .
H57C H 0.0215 0.4634 0.1332 0.217 Uiso 0.686(9) 1 d PR . .
H57D H -0.0178 0.5138 0.1256 0.217 Uiso 0.314(9) 1 d PR . .
H57E H 0.0327 0.5194 0.0613 0.217 Uiso 0.314(9) 1 d PR . .
H57F H 0.0111 0.4300 0.0630 0.217 Uiso 0.314(9) 1 d PR . .
C58 C 0.2018(7) 0.4586(6) 0.1117(7) 0.104(5) Uani 1 1 d D . .
H58A H 0.2590 0.4830 0.1249 0.156 Uiso 0.686(9) 1 d PR . .
H58B H 0.1945 0.4322 0.1485 0.156 Uiso 0.686(9) 1 d PR . .
H58C H 0.1894 0.4161 0.0561 0.156 Uiso 0.686(9) 1 d PR . .
H58D H 0.2541 0.4659 0.1497 0.156 Uiso 0.314(9) 1 d PR . .
H58E H 0.1866 0.3985 0.0786 0.156 Uiso 0.314(9) 1 d PR . .
H58F H 0.2082 0.4878 0.0769 0.156 Uiso 0.314(9) 1 d PR . .
C59 C 0.5290(13) 0.4186(8) 0.4206(13) 0.231(13) Uani 1 1 d D . .
H59A H 0.5697 0.4225 0.3893 0.347 Uiso 0.641(13) 1 d PR . .
H59B H 0.4831 0.4516 0.4129 0.347 Uiso 0.641(13) 1 d PR . .
H59C H 0.5552 0.4406 0.4779 0.347 Uiso 0.641(13) 1 d PR . .
H59D H 0.5870 0.4388 0.4296 0.347 Uiso 0.359(13) 1 d PR . .
H59E H 0.5061 0.3921 0.3625 0.347 Uiso 0.359(13) 1 d PR . .
H59F H 0.4978 0.4662 0.4462 0.347 Uiso 0.359(13) 1 d PR . .
C60 C 0.4138(8) 0.3098(13) 0.4499(10) 0.162(8) Uani 1 1 d D . .
H60A H 0.3916 0.2513 0.4330 0.244 Uiso 0.641(13) 1 d PR . .
H60B H 0.4408 0.3327 0.5070 0.244 Uiso 0.641(13) 1 d PR . .
H60C H 0.3686 0.3436 0.4419 0.244 Uiso 0.641(13) 1 d PR . .
H60D H 0.4101 0.2684 0.4733 0.244 Uiso 0.359(13) 1 d PR . .
H60E H 0.3825 0.3573 0.4755 0.244 Uiso 0.359(13) 1 d PR . .
H60F H 0.3908 0.2833 0.3918 0.244 Uiso 0.359(13) 1 d PR . .
C61 C 0.8196(16) 0.3107(10) 0.2343(12) 0.215(12) Uani 1 1 d . . .
H61A H 0.7683 0.3392 0.2460 0.323 Uiso 1 1 calc R . .
H61B H 0.8294 0.2721 0.2628 0.323 Uiso 1 1 calc R . .
H61C H 0.8129 0.2773 0.1749 0.323 Uiso 1 1 calc R . .
C62 C 0.9766(10) 0.3098(9) 0.2366(9) 0.145(7) Uani 1 1 d D . .
H62A H 1.0330 0.3394 0.2503 0.217 Uiso 1 1 calc R . .
H62B H 0.9608 0.2761 0.1770 0.217 Uiso 1 1 calc R . .
H62C H 0.9766 0.2713 0.2651 0.217 Uiso 1 1 calc R . .
C63 C 0.4160(16) 0.8565(17) 0.9578(10) 0.36(2) Uani 1 1 d D . .
H63A H 0.3809 0.8956 0.9899 0.546 Uiso 0.426(19) 1 d PR . .
H63B H 0.3820 0.8054 0.9186 0.546 Uiso 0.426(19) 1 d PR . .
H63C H 0.4583 0.8417 0.9935 0.546 Uiso 0.426(19) 1 d PR . .
H63D H 0.3574 0.8559 0.9609 0.546 Uiso 0.574(19) 1 d PR . .
H63E H 0.4411 0.8133 0.9739 0.546 Uiso 0.574(19) 1 d PR . .
H63F H 0.4441 0.9120 0.9942 0.546 Uiso 0.574(19) 1 d PR . .
C64 C 0.5263(11) 0.8269(18) 0.8381(15) 0.36(2) Uani 1 1 d D . .
H64A H 0.5529 0.8536 0.8095 0.546 Uiso 0.426(19) 1 d PR . .
H64B H 0.5686 0.8121 0.8738 0.546 Uiso 0.426(19) 1 d PR . .
H64C H 0.4923 0.7757 0.7989 0.546 Uiso 0.426(19) 1 d PR . .
H64D H 0.5271 0.8149 0.7817 0.546 Uiso 0.574(19) 1 d PR . .
H64E H 0.5560 0.8821 0.8729 0.546 Uiso 0.574(19) 1 d PR . .
H64F H 0.5530 0.7833 0.8526 0.546 Uiso 0.574(19) 1 d PR . .
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'
S S 0.1246 0.1234 '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
O20 Fe1 O9 77.25(18) . .
O20 Fe1 O3 99.72(17) . .
O9 Fe1 O3 176.86(18) . .
O20 Fe1 O3 98.99(17) . 2_776
O9 Fe1 O3 102.68(18) . 2_776
O3 Fe1 O3 76.82(18) . 2_776
O20 Fe1 O8 166.38(17) . .
O9 Fe1 O8 90.77(17) . .
O3 Fe1 O8 92.33(17) . .
O3 Fe1 O8 89.87(16) 2_776 .
O20 Fe1 O2 96.25(17) . .
O9 Fe1 O2 90.51(17) . .
O3 Fe1 O2 90.68(16) . .
O3 Fe1 O2 161.69(17) 2_776 .
O8 Fe1 O2 77.16(16) . .
O15 Fe2 O9 95.9(2) . .
O15 Fe2 O21 98.4(2) . .
O9 Fe2 O21 165.62(18) . .
O15 Fe2 O20 169.9(2) . .
O9 Fe2 O20 74.82(17) . .
O21 Fe2 O20 90.82(17) . .
O15 Fe2 O14 91.2(2) . .
O9 Fe2 O14 101.07(18) . .
O21 Fe2 O14 78.27(18) . .
O20 Fe2 O14 86.79(18) . .
O15 Fe2 O25 95.3(2) . .
O9 Fe2 O25 92.02(19) . .
O21 Fe2 O25 87.1(2) . .
O20 Fe2 O25 89.11(19) . .
O14 Fe2 O25 164.7(2) . .
O15 Fe2 Co2 95.11(18) . .
O9 Fe2 Co2 138.80(13) . .
O21 Fe2 Co2 39.19(13) . .
O20 Fe2 Co2 89.55(13) . .
O14 Fe2 Co2 39.11(12) . .
O25 Fe2 Co2 126.24(15) . .
O7 Co1 O1 90.4(2) . .
O7 Co1 O8 177.90(19) . .
O1 Co1 O8 91.69(18) . .
O7 Co1 O2 93.52(19) . .
O1 Co1 O2 176.10(18) . .
O8 Co1 O2 84.42(17) . .
O7 Co1 N3 95.5(2) . .
O1 Co1 N3 88.9(2) . .
O8 Co1 N3 84.1(2) . .
O2 Co1 N3 91.0(2) . .
O7 Co1 N1 87.7(2) . .
O1 Co1 N1 96.1(2) . .
O8 Co1 N1 92.45(19) . .
O2 Co1 N1 83.8(2) . .
N3 Co1 N1 174.0(2) . .
N5 Co2 O19 86.7(3) . .
N5 Co2 O13 96.5(2) . .
O19 Co2 O13 90.7(2) . .
N5 Co2 O14 84.7(2) . .
O19 Co2 O14 91.7(2) . .
O13 Co2 O14 177.4(2) . .
N5 Co2 N7 174.4(2) . .
O19 Co2 N7 96.2(2) . .
O13 Co2 N7 88.3(2) . .
O14 Co2 N7 90.4(2) . .
N5 Co2 O21 92.1(2) . .
O19 Co2 O21 176.8(2) . .
O13 Co2 O21 92.4(2) . .
O14 Co2 O21 85.2(2) . .
N7 Co2 O21 84.8(2) . .
N5 Co2 Fe2 86.57(18) . .
O19 Co2 Fe2 134.48(15) . .
O13 Co2 Fe2 134.83(16) . .
O14 Co2 Fe2 42.82(14) . .
N7 Co2 Fe2 87.95(17) . .
O21 Co2 Fe2 42.40(13) . .
C7 N1 C8 120.3(5) . .
C7 N1 Co1 125.2(5) . .
C8 N1 Co1 114.5(4) . .
O6 N2 O5 124.7(8) . .
O6 N2 C4 117.6(8) . .
O5 N2 C4 117.7(7) . .
C18 N3 C19 120.6(5) . .
C18 N3 Co1 124.5(5) . .
C19 N3 Co1 114.3(4) . .
O12 N4 O11 124.5(7) . .
O12 N4 C15 118.8(8) . .
O11 N4 C15 116.6(8) . .
C29 N5 C30 119.7(6) . .
C29 N5 Co2 125.2(5) . .
C30 N5 Co2 115.1(4) . .
O18 N6 O17 123.6(7) . .
O18 N6 C26 118.6(8) . .
O17 N6 C26 117.7(7) . .
C40 N7 C41 121.1(6) . .
C40 N7 Co2 123.8(5) . .
C41 N7 Co2 114.7(4) . .
O23 N8 O24 123.0(9) . .
O23 N8 C37 119.9(8) . .
O24 N8 C37 117.1(9) . .
C1 O1 Co1 124.8(4) . .
C9 O2 Co1 110.5(4) . .
C9 O2 Fe1 116.1(4) . .
Co1 O2 Fe1 98.86(18) . .
C10 O3 Fe1 132.1(4) . .
C10 O3 Fe1 123.8(3) . 2_776
Fe1 O3 Fe1 103.18(18) . 2_776
C11 O4 H4 109.5 . .
C12 O7 Co1 124.5(4) . .
C20 O8 Co1 109.5(3) . .
C20 O8 Fe1 117.4(4) . .
Co1 O8 Fe1 99.54(17) . .
C21 O9 Fe1 131.6(4) . .
C21 O9 Fe2 123.7(4) . .
Fe1 O9 Fe2 103.35(19) . .
C22 O10A H22C 27.6 . .
C22 O10B H22B 32.3 . .
C23 O13 Co2 125.3(5) . .
C31 O14 Co2 108.7(4) . .
C31 O14 Fe2 116.1(4) . .
Co2 O14 Fe2 98.1(2) . .
C32 O15 Fe2 133.6(5) . .
C33 O16A H33D 35.8 . .
C33 O16B H33A 38.8 . .
C34 O19 Co2 123.5(4) . .
C42 O20 Fe1 127.0(4) . .
C42 O20 Fe2 130.0(4) . .
Fe1 O20 Fe2 103.04(19) . .
C43 O21 Co2 107.6(4) . .
C43 O21 Fe2 118.0(4) . .
Co2 O21 Fe2 98.41(19) . .
C44 O22 H22 109.5 . .
S1 O25 Fe2 135.8(3) . .
S6B O30 S6A 57.3(8) . .
S7A O31 S7B 49.7(5) . .
S8A O32 S8B 52.3(6) . .
S10A O34 S10B 50.0(7) . .
O25 S1 C45 103.9(5) . .
O25 S1 C46 106.7(4) . .
C45 S1 C46 99.6(6) . .
O26 S2 C48 106.6(8) . .
O26 S2 C47 106.8(5) . .
C48 S2 C47 95.4(6) . .
O27 S3 C49 113.0(8) . .
O27 S3 C50 120.3(9) . .
C49 S3 C50 104.3(9) . .
O28 S4 C52 121.4(9) . .
O28 S4 C51 111.3(9) . .
C52 S4 C51 87.5(9) . .
O29 S5 C53 105.1(9) . .
O29 S5 C54 108.2(8) . .
C53 S5 C54 95.8(7) . .
O30 S6A C56 109.1(9) . .
O30 S6A C55 104.0(8) . .
C56 S6A C55 92.0(10) . .
O30 S6B C56 112.9(11) . .
O30 S6B C55 106.5(11) . .
C56 S6B C55 93.3(11) . .
H55C S6B H56B 96.9 . .
O31 S7A C57 107.8(6) . .
O31 S7A C58 103.1(5) . .
C57 S7A C58 105.7(6) . .
O31 S7B C58 105.4(7) . .
O31 S7B C57 108.8(7) . .
C58 S7B C57 109.9(8) . .
O32 S8A C60 104.0(9) . .
O32 S8A C59 106.3(9) . .
C60 S8A C59 106.2(10) . .
O32 S8B C59 106.5(11) . .
O32 S8B C60 103.9(10) . .
C59 S8B C60 107.9(11) . .
O33 S9 C61 109.5(11) . .
O33 S9 C62 107.7(13) . .
C61 S9 C62 93.9(10) . .
O34 S10A C64 108.9(11) . .
O34 S10A C63 101.2(10) . .
C64 S10A C63 110.0(12) . .
O34 S10B C63 101.3(10) . .
O34 S10B C64 107.1(10) . .
C63 S10B C64 111.7(12) . .
O1 C1 C6 124.4(6) . .
O1 C1 C2 118.1(6) . .
C6 C1 C2 117.5(6) . .
C3 C2 C1 121.6(8) . .
C3 C2 H2 119.2 . .
C1 C2 H2 119.2 . .
C4 C3 C2 119.3(8) . .
C4 C3 H3 120.3 . .
C2 C3 H3 120.3 . .
C3 C4 C5 121.5(7) . .
C3 C4 N2 119.8(8) . .
C5 C4 N2 118.7(8) . .
C4 C5 C6 120.7(7) . .
C4 C5 H5 119.6 . .
C6 C5 H5 119.6 . .
C5 C6 C1 119.3(6) . .
C5 C6 C7 116.1(6) . .
C1 C6 C7 124.5(6) . .
N1 C7 C6 124.5(6) . .
N1 C7 H7 117.8 . .
C6 C7 H7 117.8 . .
N1 C8 C9 106.0(5) . .
N1 C8 C11 113.3(5) . .
C9 C8 C11 108.3(5) . .
N1 C8 C10 109.0(5) . .
C9 C8 C10 110.8(5) . .
C11 C8 C10 109.4(5) . .
O2 C9 C8 109.1(5) . .
O2 C9 H9A 109.9 . .
C8 C9 H9A 109.9 . .
O2 C9 H9B 109.9 . .
C8 C9 H9B 109.9 . .
H9A C9 H9B 108.3 . .
O3 C10 C8 112.6(5) . .
O3 C10 H10A 109.1 . .
C8 C10 H10A 109.1 . .
O3 C10 H10B 109.1 . .
C8 C10 H10B 109.1 . .
H10A C10 H10B 107.8 . .
O4 C11 C8 112.1(5) . .
O4 C11 H11A 109.2 . .
C8 C11 H11A 109.2 . .
O4 C11 H11B 109.2 . .
C8 C11 H11B 109.2 . .
H11A C11 H11B 107.9 . .
O7 C12 C17 125.0(6) . .
O7 C12 C13 117.2(6) . .
C17 C12 C13 117.8(6) . .
C14 C13 C12 120.8(7) . .
C14 C13 H13 119.6 . .
C12 C13 H13 119.6 . .
C15 C14 C13 119.7(7) . .
C15 C14 H14 120.2 . .
C13 C14 H14 120.2 . .
C14 C15 C16 122.6(7) . .
C14 C15 N4 119.6(7) . .
C16 C15 N4 117.8(7) . .
C15 C16 C17 118.8(7) . .
C15 C16 H16 120.6 . .
C17 C16 H16 120.6 . .
C16 C17 C18 116.3(7) . .
C16 C17 C12 120.1(6) . .
C18 C17 C12 123.6(6) . .
N3 C18 C17 124.6(6) . .
N3 C18 H18 117.7 . .
C17 C18 H18 117.7 . .
N3 C19 C22 110.2(5) . .
N3 C19 C20 105.5(5) . .
C22 C19 C20 110.3(5) . .
N3 C19 C21 110.7(5) . .
C22 C19 C21 109.8(6) . .
C20 C19 C21 110.4(5) . .
O8 C20 C19 108.6(5) . .
O8 C20 H20A 110.0 . .
C19 C20 H20A 110.0 . .
O8 C20 H20B 110.0 . .
C19 C20 H20B 110.0 . .
H20A C20 H20B 108.3 . .
O9 C21 C19 113.1(5) . .
O9 C21 H21A 109.0 . .
C19 C21 H21A 109.0 . .
O9 C21 H21B 109.0 . .
C19 C21 H21B 109.0 . .
H21A C21 H21B 107.8 . .
O10B C22 C19 117.6(9) . .
O10A C22 C19 109.7(6) . .
O10B C22 H22A 115.0 . .
O10A C22 H22A 109.6 . .
C19 C22 H22A 109.3 . .
O10A C22 H22B 109.8 . .
C19 C22 H22B 110.2 . .
H22A C22 H22B 108.3 . .
O10B C22 H22C 107.3 . .
C19 C22 H22C 108.2 . .
H22A C22 H22C 97.4 . .
H22B C22 H22C 122.3 . .
O10B C22 H22D 108.7 . .
O10A C22 H22D 119.0 . .
C19 C22 H22D 107.4 . .
H22B C22 H22D 100.3 . .
H22C C22 H22D 107.3 . .
O13 C23 C24 118.1(7) . .
O13 C23 C28 124.0(7) . .
C24 C23 C28 118.0(7) . .
C25 C24 C23 121.3(8) . .
C25 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
C26 C25 C24 120.1(8) . .
C26 C25 H25 119.9 . .
C24 C25 H25 119.9 . .
C27 C26 C25 121.2(7) . .
C27 C26 N6 119.4(8) . .
C25 C26 N6 119.4(7) . .
C26 C27 C28 120.8(7) . .
C26 C27 H27 119.6 . .
C28 C27 H27 119.6 . .
C27 C28 C23 118.5(7) . .
C27 C28 C29 116.8(6) . .
C23 C28 C29 124.7(6) . .
N5 C29 C28 123.8(7) . .
N5 C29 H29 118.1 . .
C28 C29 H29 118.1 . .
N5 C30 C32 108.5(7) . .
N5 C30 C31 103.5(6) . .
C32 C30 C31 109.5(6) . .
N5 C30 C33 111.6(6) . .
C32 C30 C33 112.8(7) . .
C31 C30 C33 110.5(7) . .
O14 C31 C30 110.9(6) . .
O14 C31 H31A 109.5 . .
C30 C31 H31A 109.5 . .
O14 C31 H31B 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 108.1 . .
O15 C32 C30 115.0(6) . .
O15 C32 H32A 108.5 . .
C30 C32 H32A 108.5 . .
O15 C32 H32B 108.5 . .
C30 C32 H32B 108.5 . .
H32A C32 H32B 107.5 . .
O16A C33 C30 118.9(9) . .
O16B C33 C30 102.3(14) . .
O16A C33 H33A 108.7 . .
C30 C33 H33A 108.5 . .
O16A C33 H33B 106.3 . .
O16B C33 H33B 131.1 . .
C30 C33 H33B 106.6 . .
H33A C33 H33B 107.2 . .
O16A C33 H33C 116.6 . .
O16B C33 H33C 115.1 . .
C30 C33 H33C 109.6 . .
H33A C33 H33C 90.7 . .
C30 C33 H33D 111.0 . .
O19 C34 C39 125.9(7) . .
O19 C34 C35 116.3(7) . .
C39 C34 C35 117.8(8) . .
C36 C35 C34 121.1(8) . .
C36 C35 H35 119.4 . .
C34 C35 H35 119.4 . .
C35 C36 C37 119.0(8) . .
C35 C36 H36 120.5 . .
C37 C36 H36 120.5 . .
C38 C37 C36 121.9(8) . .
C38 C37 N8 118.0(8) . .
C36 C37 N8 120.1(8) . .
C37 C38 C39 119.9(8) . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C38 C39 C34 120.3(7) . .
C38 C39 C40 117.3(7) . .
C34 C39 C40 122.4(7) . .
N7 C40 C39 125.9(7) . .
N7 C40 H40 117.1 . .
C39 C40 H40 117.1 . .
N7 C41 C43 105.1(5) . .
N7 C41 C44 113.7(6) . .
C43 C41 C44 107.8(6) . .
N7 C41 C42 109.5(5) . .
C43 C41 C42 110.5(6) . .
C44 C41 C42 110.1(5) . .
O20 C42 C41 113.7(5) . .
O20 C42 H42A 108.8 . .
C41 C42 H42A 108.8 . .
O20 C42 H42B 108.8 . .
C41 C42 H42B 108.8 . .
H42A C42 H42B 107.7 . .
O21 C43 C41 110.2(5) . .
O21 C43 H43A 109.6 . .
C41 C43 H43A 109.6 . .
O21 C43 H43B 109.6 . .
C41 C43 H43B 109.6 . .
H43A C43 H43B 108.1 . .
O22 C44 C41 114.7(6) . .
O22 C44 H44A 108.6 . .
C41 C44 H44A 108.6 . .
O22 C44 H44B 108.6 . .
C41 C44 H44B 108.6 . .
H44A C44 H44B 107.6 . .
S1 C45 H45A 109.5 . .
S1 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
S1 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
S1 C46 H46A 109.5 . .
S1 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
S1 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
S2 C47 H47A 109.5 . .
S2 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
S2 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
S2 C48 H48A 109.5 . .
S2 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
S2 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
S3 C49 H49A 109.5 . .
S3 C49 H49B 109.5 . .
H49A C49 H49B 109.5 . .
S3 C49 H49C 109.5 . .
H49A C49 H49C 109.5 . .
H49B C49 H49C 109.5 . .
S3 C50 H50A 109.5 . .
S3 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
S3 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
S4 C51 H51A 109.5 . .
S4 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
S4 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
S4 C52 H52A 109.5 . .
S4 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
S4 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
S5 C53 H53A 109.5 . .
S5 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
S5 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
S5 C54 H54A 109.5 . .
S5 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
S5 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
S6B C55 H55A 123.9 . .
S6A C55 H55A 111.4 . .
S6B C55 H55B 125.6 . .
S6A C55 H55B 107.7 . .
H55A C55 H55B 109.5 . .
S6A C55 H55C 109.3 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
S6B C55 H55D 109.4 . .
S6A C55 H55D 121.1 . .
H55D C55 H55E 109.5 . .
S6B C55 H55F 106.5 . .
S6A C55 H55F 127.6 . .
H55D C55 H55F 109.5 . .
H55E C55 H55F 109.5 . .
S6A C56 H56A 108.4 . .
S6A C56 H56B 110.5 . .
H56A C56 H56B 109.5 . .
S6B C56 H56C 128.2 . .
S6A C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
S6B C56 H56D 108.1 . .
S6B C56 H56E 108.7 . .
H56D C56 H56E 109.5 . .
S6B C56 H56F 111.5 . .
H56D C56 H56F 109.5 . .
H56E C56 H56F 109.5 . .
S7A C57 H57A 110.6 . .
S7A C57 H57B 108.6 . .
H57A C57 H57B 109.5 . .
S7A C57 H57C 109.2 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
S7B C57 H57D 110.1 . .
S7B C57 H57E 109.3 . .
H57D C57 H57E 109.5 . .
S7B C57 H57F 109.0 . .
H57D C57 H57F 109.5 . .
H57E C57 H57F 109.5 . .
S7A C58 H58A 109.5 . .
S7A C58 H58B 109.9 . .
H58A C58 H58B 109.5 . .
S7A C58 H58C 109.0 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
S7B C58 H58D 109.8 . .
S7B C58 H58E 110.0 . .
H58D C58 H58E 109.5 . .
S7B C58 H58F 108.6 . .
H58D C58 H58F 109.5 . .
H58E C58 H58F 109.5 . .
S8A C59 H59A 110.5 . .
S8A C59 H59B 108.6 . .
H59A C59 H59B 109.5 . .
S8A C59 H59C 109.4 . .
H59A C59 H59C 109.5 . .
H59B C59 H59C 109.5 . .
S8B C59 H59D 109.4 . .
S8B C59 H59E 110.1 . .
H59D C59 H59E 109.5 . .
S8B C59 H59F 109.0 . .
H59D C59 H59F 109.5 . .
H59E C59 H59F 109.5 . .
S8A C60 H60A 107.3 . .
S8A C60 H60B 110.7 . .
H60A C60 H60B 109.5 . .
S8A C60 H60C 110.4 . .
H60A C60 H60C 109.5 . .
H60B C60 H60C 109.5 . .
S8B C60 H60D 107.9 . .
H60D C60 H60E 109.5 . .
S8B C60 H60F 108.8 . .
H60D C60 H60F 109.5 . .
H60E C60 H60F 109.5 . .
S9 C61 H61A 109.5 . .
S9 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
S9 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
S9 C62 H62A 109.5 . .
S9 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
S9 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
S10A C63 H63A 111.1 . .
S10A C63 H63B 105.1 . .
H63A C63 H63B 109.5 . .
S10A C63 H63C 112.1 . .
H63A C63 H63C 109.5 . .
H63B C63 H63C 109.5 . .
S10B C63 H63D 106.7 . .
S10B C63 H63E 108.2 . .
H63D C63 H63E 109.5 . .
H63D C63 H63F 109.5 . .
H63E C63 H63F 109.5 . .
S10A C64 H64A 108.5 . .
S10A C64 H64B 110.1 . .
H64A C64 H64B 109.5 . .
S10A C64 H64C 109.8 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
S10B C64 H64D 110.3 . .
S10B C64 H64E 108.6 . .
H64D C64 H64E 109.5 . .
S10B C64 H64F 109.5 . .
H64D C64 H64F 109.5 . .
H64E C64 H64F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 O20 1.973(4) .
Fe1 O9 1.979(4) .
Fe1 O3 1.990(4) .
Fe1 O3 2.021(4) 2_776
Fe1 O8 2.033(4) .
Fe1 O2 2.051(4) .
Fe2 O15 1.870(5) .
Fe2 O9 2.023(4) .
Fe2 O21 2.030(5) .
Fe2 O20 2.038(4) .
Fe2 O14 2.045(5) .
Fe2 O25 2.080(5) .
Fe2 Co2 2.9788(14) .
Co1 O7 1.887(4) .
Co1 O1 1.894(4) .
Co1 O8 1.894(4) .
Co1 O2 1.896(4) .
Co1 N3 1.909(5) .
Co1 N1 1.912(5) .
Co2 N5 1.883(6) .
Co2 O19 1.886(5) .
Co2 O13 1.893(5) .
Co2 O14 1.898(4) .
Co2 N7 1.902(5) .
Co2 O21 1.903(5) .
N1 C7 1.271(8) .
N1 C8 1.490(8) .
N2 O6 1.208(10) .
N2 O5 1.234(10) .
N2 C4 1.463(10) .
N3 C18 1.291(8) .
N3 C19 1.492(8) .
N4 O12 1.238(10) .
N4 O11 1.240(9) .
N4 C15 1.469(10) .
N5 C29 1.291(8) .
N5 C30 1.514(9) .
N6 O18 1.219(9) .
N6 O17 1.243(10) .
N6 C26 1.458(10) .
N7 C40 1.288(9) .
N7 C41 1.473(9) .
N8 O23 1.205(10) .
N8 O24 1.259(10) .
N8 C37 1.452(12) .
O1 C1 1.298(8) .
O2 C9 1.418(7) .
O3 C10 1.421(7) .
O3 Fe1 2.021(4) 2_776
O4 C11 1.419(8) .
O4 H4 0.8400 .
O7 C12 1.299(8) .
O8 C20 1.426(7) .
O9 C21 1.421(7) .
O10A C22 1.387(11) .
O10B C22 1.325(17) .
O13 C23 1.284(8) .
O14 C31 1.407(8) .
O15 C32 1.415(9) .
O16A C33 1.316(12) .
O16B C33 1.37(3) .
O19 C34 1.307(9) .
O20 C42 1.401(7) .
O21 C43 1.428(8) .
O22 C44 1.424(10) .
O22 H22 0.8400 .
O25 S1 1.497(6) .
O26 S2 1.447(9) .
O27 S3 1.506(10) .
O28 S4 1.467(8) .
O29 S5 1.473(6) .
O30 S6B 1.427(9) .
O30 S6A 1.473(8) .
O31 S7A 1.492(6) .
O31 S7B 1.507(8) .
O32 S8A 1.465(8) .
O32 S8B 1.487(9) .
O33 S9 1.441(9) .
O34 S10A 1.481(9) .
O34 S10B 1.519(9) .
S1 C45 1.760(8) .
S1 C46 1.785(11) .
S2 C48 1.723(15) .
S2 C47 1.819(10) .
S3 C49 1.747(8) .
S3 C50 1.788(9) .
S4 C52 1.732(8) .
S4 C51 1.769(9) .
S5 C53 1.759(9) .
S5 C54 1.770(15) .
S6A C56 1.787(9) .
S6A C55 1.790(9) .
S6B C56 1.760(10) .
S6B C55 1.780(10) .
S7A C57 1.806(9) .
S7A C58 1.819(8) .
S7B C58 1.758(9) .
S7B C57 1.771(9) .
S8A S8B 1.300(15) .
S8A C60 1.795(9) .
S8A C59 1.796(9) .
S8B C59 1.774(9) .
S8B C60 1.778(9) .
S9 C61 1.71(2) .
S9 C62 1.763(9) .
S10A C64 1.790(10) .
S10A C63 1.808(10) .
S10B C63 1.772(10) .
S10B C64 1.791(10) .
C1 C6 1.421(9) .
C1 C2 1.429(10) .
C2 C3 1.385(12) .
C2 H2 0.9500 .
C3 C4 1.369(12) .
C3 H3 0.9500 .
C4 C5 1.381(10) .
C5 C6 1.402(9) .
C5 H5 0.9500 .
C6 C7 1.436(9) .
C7 H7 0.9500 .
C8 C9 1.525(9) .
C8 C11 1.532(9) .
C8 C10 1.535(8) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C17 1.428(9) .
C12 C13 1.436(9) .
C13 C14 1.381(10) .
C13 H13 0.9500 .
C14 C15 1.366(11) .
C14 H14 0.9500 .
C15 C16 1.396(10) .
C16 C17 1.403(9) .
C16 H16 0.9500 .
C17 C18 1.422(9) .
C18 H18 0.9500 .
C19 C22 1.523(9) .
C19 C20 1.526(9) .
C19 C21 1.532(9) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
C21 H21A 0.9900 .
C21 H21B 0.9900 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9601 .
C22 H22D 0.9599 .
C23 C24 1.418(10) .
C23 C28 1.425(10) .
C24 C25 1.371(11) .
C24 H24 0.9500 .
C25 C26 1.369(12) .
C25 H25 0.9500 .
C26 C27 1.367(11) .
C27 C28 1.415(9) .
C27 H27 0.9500 .
C28 C29 1.438(10) .
C29 H29 0.9500 .
C30 C32 1.524(13) .
C30 C31 1.529(10) .
C30 C33 1.536(11) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9601 .
C33 H33D 0.9600 .
C34 C39 1.413(10) .
C34 C35 1.430(10) .
C35 C36 1.370(12) .
C35 H35 0.9500 .
C36 C37 1.395(12) .
C36 H36 0.9500 .
C37 C38 1.367(11) .
C38 C39 1.391(11) .
C38 H38 0.9500 .
C39 C40 1.437(10) .
C40 H40 0.9500 .
C41 C43 1.524(10) .
C41 C44 1.536(9) .
C41 C42 1.541(9) .
C42 H42A 0.9900 .
C42 H42B 0.9900 .
C43 H43A 0.9900 .
C43 H43B 0.9900 .
C44 H44A 0.9900 .
C44 H44B 0.9900 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C49 H49A 0.9800 .
C49 H49B 0.9800 .
C49 H49C 0.9800 .
C50 H50A 0.9800 .
C50 H50B 0.9800 .
C50 H50C 0.9800 .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9599 .
C55 H55B 0.9601 .
C55 H55C 0.9600 .
C55 H55D 0.9600 .
C55 H55E 0.9599 .
C55 H55F 0.9600 .
C56 H56A 0.9600 .
C56 H56B 0.9600 .
C56 H56C 0.9599 .
C56 H56D 0.9600 .
C56 H56E 0.9600 .
C56 H56F 0.9599 .
C57 H57A 0.9599 .
C57 H57B 0.9600 .
C57 H57C 0.9600 .
C57 H57D 0.9600 .
C57 H57E 0.9600 .
C57 H57F 0.9601 .
C58 H58A 0.9600 .
C58 H58B 0.9600 .
C58 H58C 0.9600 .
C58 H58D 0.9600 .
C58 H58E 0.9599 .
C58 H58F 0.9599 .
C59 H59A 0.9600 .
C59 H59B 0.9600 .
C59 H59C 0.9600 .
C59 H59D 0.9599 .
C59 H59E 0.9601 .
C59 H59F 0.9601 .
C60 H60A 0.9600 .
C60 H60B 0.9600 .
C60 H60C 0.9600 .
C60 H60D 0.9600 .
C60 H60E 0.9600 .
C60 H60F 0.9600 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 H63A 0.9601 .
C63 H63B 0.9601 .
C63 H63C 0.9599 .
C63 H63D 0.9600 .
C63 H63E 0.9600 .
C63 H63F 0.9600 .
C64 H64A 0.9600 .
C64 H64B 0.9600 .
C64 H64C 0.9600 .
C64 H64D 0.9600 .
C64 H64E 0.9600 .
C64 H64F 0.9600 .
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_4
O15 Fe2 Co2 N5 -0.3(2) . .
O9 Fe2 Co2 N5 -105.3(3) . .
O21 Fe2 Co2 N5 96.8(3) . .
O20 Fe2 Co2 N5 -171.3(2) . .
O14 Fe2 Co2 N5 -85.9(3) . .
O25 Fe2 Co2 N5 100.1(3) . .
O15 Fe2 Co2 O19 81.7(3) . .
O9 Fe2 Co2 O19 -23.3(3) . .
O21 Fe2 Co2 O19 178.8(3) . .
O20 Fe2 Co2 O19 -89.4(3) . .
O14 Fe2 Co2 O19 -3.9(3) . .
O25 Fe2 Co2 O19 -177.9(3) . .
O15 Fe2 Co2 O13 -96.0(3) . .
O9 Fe2 Co2 O13 158.9(3) . .
O21 Fe2 Co2 O13 1.1(3) . .
O20 Fe2 Co2 O13 92.9(2) . .
O14 Fe2 Co2 O13 178.4(3) . .
O25 Fe2 Co2 O13 4.3(3) . .
O15 Fe2 Co2 O14 85.6(3) . .
O9 Fe2 Co2 O14 -19.4(3) . .
O21 Fe2 Co2 O14 -177.3(3) . .
O20 Fe2 Co2 O14 -85.5(2) . .
O25 Fe2 Co2 O14 -174.0(3) . .
O15 Fe2 Co2 N7 178.4(2) . .
O9 Fe2 Co2 N7 73.3(3) . .
O21 Fe2 Co2 N7 -84.5(3) . .
O20 Fe2 Co2 N7 7.3(2) . .
O14 Fe2 Co2 N7 92.8(3) . .
O25 Fe2 Co2 N7 -81.3(3) . .
O15 Fe2 Co2 O21 -97.1(3) . .
O9 Fe2 Co2 O21 157.9(3) . .
O20 Fe2 Co2 O21 91.8(2) . .
O14 Fe2 Co2 O21 177.3(3) . .
O25 Fe2 Co2 O21 3.3(3) . .
O7 Co1 N1 C7 95.2(5) . .
O1 Co1 N1 C7 5.1(5) . .
O8 Co1 N1 C7 -86.9(5) . .
O2 Co1 N1 C7 -171.0(5) . .
N3 Co1 N1 C7 -142(2) . .
O7 Co1 N1 C8 -84.6(4) . .
O1 Co1 N1 C8 -174.7(4) . .
O8 Co1 N1 C8 93.3(4) . .
O2 Co1 N1 C8 9.2(4) . .
N3 Co1 N1 C8 39(2) . .
O7 Co1 N3 C18 15.3(5) . .
O1 Co1 N3 C18 105.6(5) . .
O8 Co1 N3 C18 -162.6(5) . .
O2 Co1 N3 C18 -78.3(5) . .
N1 Co1 N3 C18 -108(2) . .
O7 Co1 N3 C19 -173.5(4) . .
O1 Co1 N3 C19 -83.2(4) . .
O8 Co1 N3 C19 8.6(4) . .
O2 Co1 N3 C19 92.9(4) . .
N1 Co1 N3 C19 64(2) . .
O19 Co2 N5 C29 97.3(6) . .
O13 Co2 N5 C29 7.0(7) . .
O14 Co2 N5 C29 -170.6(6) . .
N7 Co2 N5 C29 -141(2) . .
O21 Co2 N5 C29 -85.6(6) . .
Fe2 Co2 N5 C29 -127.7(6) . .
O19 Co2 N5 C30 -83.0(5) . .
O13 Co2 N5 C30 -173.2(5) . .
O14 Co2 N5 C30 9.1(5) . .
N7 Co2 N5 C30 38(3) . .
O21 Co2 N5 C30 94.1(5) . .
Fe2 Co2 N5 C30 52.0(5) . .
N5 Co2 N7 C40 -108(3) . .
O19 Co2 N7 C40 13.1(6) . .
O13 Co2 N7 C40 103.6(5) . .
O14 Co2 N7 C40 -78.7(5) . .
O21 Co2 N7 C40 -163.8(6) . .
Fe2 Co2 N7 C40 -121.5(5) . .
N5 Co2 N7 C41 65(3) . .
O19 Co2 N7 C41 -174.1(4) . .
O13 Co2 N7 C41 -83.6(4) . .
O14 Co2 N7 C41 94.1(4) . .
O21 Co2 N7 C41 9.0(4) . .
Fe2 Co2 N7 C41 51.3(4) . .
O7 Co1 O1 C1 -96.0(5) . .
O8 Co1 O1 C1 84.4(5) . .
O2 Co1 O1 C1 80(3) . .
N3 Co1 O1 C1 168.5(5) . .
N1 Co1 O1 C1 -8.2(5) . .
O7 Co1 O2 C9 57.0(4) . .
O1 Co1 O2 C9 -119(3) . .
O8 Co1 O2 C9 -123.4(4) . .
N3 Co1 O2 C9 152.6(4) . .
N1 Co1 O2 C9 -30.3(4) . .
O7 Co1 O2 Fe1 179.32(18) . .
O1 Co1 O2 Fe1 4(3) . .
O8 Co1 O2 Fe1 -1.08(17) . .
N3 Co1 O2 Fe1 -85.1(2) . .
N1 Co1 O2 Fe1 92.0(2) . .
O20 Fe1 O2 C9 -72.9(4) . .
O9 Fe1 O2 C9 -150.1(4) . .
O3 Fe1 O2 C9 27.0(4) . .
O3 Fe1 O2 C9 73.3(7) 2_776 .
O8 Fe1 O2 C9 119.2(4) . .
O20 Fe1 O2 Co1 168.93(18) . .
O9 Fe1 O2 Co1 91.70(19) . .
O3 Fe1 O2 Co1 -91.21(18) . .
O3 Fe1 O2 Co1 -44.8(6) 2_776 .
O8 Fe1 O2 Co1 1.02(16) . .
O20 Fe1 O3 C10 94.2(5) . .
O9 Fe1 O3 C10 110(3) . .
O3 Fe1 O3 C10 -168.8(6) 2_776 .
O8 Fe1 O3 C10 -79.4(5) . .
O2 Fe1 O3 C10 -2.3(5) . .
O20 Fe1 O3 Fe1 -97.05(19) . 2_776
O9 Fe1 O3 Fe1 -81(3) . 2_776
O3 Fe1 O3 Fe1 0.000(1) 2_776 2_776
O8 Fe1 O3 Fe1 89.32(18) . 2_776
O2 Fe1 O3 Fe1 166.50(19) . 2_776
O1 Co1 O7 C12 -102.9(5) . .
O8 Co1 O7 C12 66(5) . .
O2 Co1 O7 C12 77.4(5) . .
N3 Co1 O7 C12 -13.9(5) . .
N1 Co1 O7 C12 161.1(5) . .
O7 Co1 O8 C20 -112(5) . .
O1 Co1 O8 C20 57.7(4) . .
O2 Co1 O8 C20 -122.7(4) . .
N3 Co1 O8 C20 -31.1(4) . .
N1 Co1 O8 C20 153.8(4) . .
O7 Co1 O8 Fe1 12(5) . .
O1 Co1 O8 Fe1 -178.60(19) . .
O2 Co1 O8 Fe1 1.09(17) . .
N3 Co1 O8 Fe1 92.7(2) . .
N1 Co1 O8 Fe1 -82.4(2) . .
O20 Fe1 O8 C20 54.8(9) . .
O9 Fe1 O8 C20 26.6(4) . .
O3 Fe1 O8 C20 -152.9(4) . .
O3 Fe1 O8 C20 -76.1(4) 2_776 .
O2 Fe1 O8 C20 117.0(4) . .
O20 Fe1 O8 Co1 -63.2(8) . .
O9 Fe1 O8 Co1 -91.4(2) . .
O3 Fe1 O8 Co1 89.13(19) . .
O3 Fe1 O8 Co1 165.94(18) 2_776 .
O2 Fe1 O8 Co1 -1.03(16) . .
O20 Fe1 O9 C21 -176.7(6) . .
O3 Fe1 O9 C21 167(3) . .
O3 Fe1 O9 C21 86.8(5) 2_776 .
O8 Fe1 O9 C21 -3.2(5) . .
O2 Fe1 O9 C21 -80.4(5) . .
O20 Fe1 O9 Fe2 -9.59(19) . .
O3 Fe1 O9 Fe2 -25(3) . .
O3 Fe1 O9 Fe2 -106.1(2) 2_776 .
O8 Fe1 O9 Fe2 163.9(2) . .
O2 Fe1 O9 Fe2 86.7(2) . .
O15 Fe2 O9 C21 1.8(5) . .
O21 Fe2 O9 C21 -179.8(7) . .
O20 Fe2 O9 C21 177.8(5) . .
O14 Fe2 O9 C21 94.2(5) . .
O25 Fe2 O9 C21 -93.7(5) . .
Co2 Fe2 O9 C21 106.6(4) . .
O15 Fe2 O9 Fe1 -166.6(2) . .
O21 Fe2 O9 Fe1 11.8(9) . .
O20 Fe2 O9 Fe1 9.38(18) . .
O14 Fe2 O9 Fe1 -74.2(2) . .
O25 Fe2 O9 Fe1 97.9(2) . .
Co2 Fe2 O9 Fe1 -61.8(3) . .
N5 Co2 O13 C23 -7.7(6) . .
O19 Co2 O13 C23 -94.5(6) . .
O14 Co2 O13 C23 109(5) . .
N7 Co2 O13 C23 169.3(6) . .
O21 Co2 O13 C23 84.6(6) . .
Fe2 Co2 O13 C23 83.9(6) . .
N5 Co2 O14 C31 -30.5(5) . .
O19 Co2 O14 C31 56.0(5) . .
O13 Co2 O14 C31 -147(5) . .
N7 Co2 O14 C31 152.2(5) . .
O21 Co2 O14 C31 -123.0(5) . .
Fe2 Co2 O14 C31 -121.2(5) . .
N5 Co2 O14 Fe2 90.7(2) . .
O19 Co2 O14 Fe2 177.2(2) . .
O13 Co2 O14 Fe2 -26(5) . .
N7 Co2 O14 Fe2 -86.6(2) . .
O21 Co2 O14 Fe2 -1.83(19) . .
O15 Fe2 O14 C31 18.9(4) . .
O9 Fe2 O14 C31 -77.4(4) . .
O21 Fe2 O14 C31 117.2(4) . .
O20 Fe2 O14 C31 -151.3(4) . .
O25 Fe2 O14 C31 134.1(7) . .
Co2 Fe2 O14 C31 115.5(5) . .
O15 Fe2 O14 Co2 -96.6(2) . .
O9 Fe2 O14 Co2 167.09(18) . .
O21 Fe2 O14 Co2 1.74(18) . .
O20 Fe2 O14 Co2 93.2(2) . .
O25 Fe2 O14 Co2 18.6(8) . .
O9 Fe2 O15 C32 115.4(7) . .
O21 Fe2 O15 C32 -64.2(7) . .
O20 Fe2 O15 C32 92.5(14) . .
O14 Fe2 O15 C32 14.2(7) . .
O25 Fe2 O15 C32 -152.0(7) . .
Co2 Fe2 O15 C32 -24.8(7) . .
N5 Co2 O19 C34 158.8(6) . .
O13 Co2 O19 C34 -104.8(6) . .
O14 Co2 O19 C34 74.2(6) . .
N7 Co2 O19 C34 -16.4(6) . .
O21 Co2 O19 C34 91(4) . .
Fe2 Co2 O19 C34 76.8(6) . .
O9 Fe1 O20 C42 -171.2(5) . .
O3 Fe1 O20 C42 7.9(5) . .
O3 Fe1 O20 C42 -70.1(5) 2_776 .
O8 Fe1 O20 C42 159.9(7) . .
O2 Fe1 O20 C42 99.7(5) . .
O9 Fe1 O20 Fe2 9.51(19) . .
O3 Fe1 O20 Fe2 -171.36(18) . .
O3 Fe1 O20 Fe2 110.59(19) 2_776 .
O8 Fe1 O20 Fe2 -19.4(9) . .
O2 Fe1 O20 Fe2 -79.6(2) . .
O15 Fe2 O20 C42 -165.0(12) . .
O9 Fe2 O20 C42 171.3(5) . .
O21 Fe2 O20 C42 -8.1(5) . .
O14 Fe2 O20 C42 -86.3(5) . .
O25 Fe2 O20 C42 79.0(5) . .
Co2 Fe2 O20 C42 -47.3(5) . .
O15 Fe2 O20 Fe1 14.3(14) . .
O9 Fe2 O20 Fe1 -9.40(18) . .
O21 Fe2 O20 Fe1 171.2(2) . .
O14 Fe2 O20 Fe1 93.0(2) . .
O25 Fe2 O20 Fe1 -101.7(2) . .
Co2 Fe2 O20 Fe1 132.02(16) . .
N5 Co2 O21 C43 154.3(4) . .
O19 Co2 O21 C43 -138(4) . .
O13 Co2 O21 C43 57.7(4) . .
O14 Co2 O21 C43 -121.2(4) . .
N7 Co2 O21 C43 -30.4(4) . .
Fe2 Co2 O21 C43 -123.0(4) . .
N5 Co2 O21 Fe2 -82.6(2) . .
O19 Co2 O21 Fe2 -15(4) . .
O13 Co2 O21 Fe2 -179.2(2) . .
O14 Co2 O21 Fe2 1.84(19) . .
N7 Co2 O21 Fe2 92.7(2) . .
O15 Fe2 O21 C43 -157.1(5) . .
O9 Fe2 O21 C43 24.5(10) . .
O20 Fe2 O21 C43 26.8(5) . .
O14 Fe2 O21 C43 113.4(5) . .
O25 Fe2 O21 C43 -62.2(5) . .
Co2 Fe2 O21 C43 115.1(5) . .
O15 Fe2 O21 Co2 87.7(2) . .
O9 Fe2 O21 Co2 -90.6(8) . .
O20 Fe2 O21 Co2 -88.3(2) . .
O14 Fe2 O21 Co2 -1.74(18) . .
O25 Fe2 O21 Co2 -177.4(2) . .
O15 Fe2 O25 S1 19.7(5) . .
O9 Fe2 O25 S1 115.8(5) . .
O21 Fe2 O25 S1 -78.5(5) . .
O20 Fe2 O25 S1 -169.4(5) . .
O14 Fe2 O25 S1 -95.0(9) . .
Co2 Fe2 O25 S1 -80.6(5) . .
Fe2 O25 S1 C45 -70.4(7) . .
Fe2 O25 S1 C46 34.2(7) . .
S6B O30 S6A C56 -45.3(9) . .
S6B O30 S6A C55 51.9(10) . .
C56 S6A S6B O30 132.6(11) . .
C55 S6A S6B O30 -123.8(12) . .
O30 S6A S6B C56 -132.6(11) . .
C55 S6A S6B C56 103.6(12) . .
O30 S6A S6B C55 123.8(12) . .
C56 S6A S6B C55 -103.6(12) . .
S6A O30 S6B C56 47.8(10) . .
S6A O30 S6B C55 -53.2(9) . .
S7B O31 S7A C57 54.7(6) . .
S7B O31 S7A C58 -56.7(6) . .
C57 S7A S7B O31 -123.0(7) . .
C58 S7A S7B O31 117.6(7) . .
O31 S7A S7B C58 -117.6(7) . .
C57 S7A S7B C58 119.4(7) . .
O31 S7A S7B C57 123.0(7) . .
C58 S7A S7B C57 -119.4(7) . .
S7A O31 S7B C58 60.9(7) . .
S7A O31 S7B C57 -56.9(7) . .
S8B O32 S8A C60 -56.9(8) . .
S8B O32 S8A C59 54.9(9) . .
C60 S8A S8B O32 118.6(10) . .
C59 S8A S8B O32 -122.0(11) . .
O32 S8A S8B C59 122.0(11) . .
C60 S8A S8B C59 -119.4(12) . .
O32 S8A S8B C60 -118.6(10) . .
C59 S8A S8B C60 119.4(12) . .
S8A O32 S8B C59 -56.0(9) . .
S8A O32 S8B C60 57.8(8) . .
S10B O34 S10A C64 56.3(10) . .
S10B O34 S10A C63 -59.6(8) . .
C64 S10A S10B O34 -122.7(12) . .
C63 S10A S10B O34 113.9(10) . .
O34 S10A S10B C63 -113.9(10) . .
C64 S10A S10B C63 123.3(13) . .
O34 S10A S10B C64 122.7(12) . .
C63 S10A S10B C64 -123.3(13) . .
S10A O34 S10B C63 61.7(8) . .
S10A O34 S10B C64 -55.4(9) . .
Co1 O1 C1 C6 6.8(9) . .
Co1 O1 C1 C2 -172.5(5) . .
O1 C1 C2 C3 -179.5(7) . .
C6 C1 C2 C3 1.1(11) . .
C1 C2 C3 C4 0.9(13) . .
C2 C3 C4 C5 -0.9(13) . .
C2 C3 C4 N2 179.5(8) . .
O6 N2 C4 C3 -7.1(13) . .
O5 N2 C4 C3 173.7(8) . .
O6 N2 C4 C5 173.2(8) . .
O5 N2 C4 C5 -5.9(12) . .
C3 C4 C5 C6 -1.2(12) . .
N2 C4 C5 C6 178.4(7) . .
C4 C5 C6 C1 3.3(10) . .
C4 C5 C6 C7 -179.1(6) . .
O1 C1 C6 C5 177.5(6) . .
C2 C1 C6 C5 -3.2(10) . .
O1 C1 C6 C7 0.2(10) . .
C2 C1 C6 C7 179.4(7) . .
C8 N1 C7 C6 179.5(6) . .
Co1 N1 C7 C6 -0.3(9) . .
C5 C6 C7 N1 178.9(6) . .
C1 C6 C7 N1 -3.7(10) . .
C7 N1 C8 C9 -168.0(6) . .
Co1 N1 C8 C9 11.8(6) . .
C7 N1 C8 C11 -49.3(8) . .
Co1 N1 C8 C11 130.5(5) . .
C7 N1 C8 C10 72.7(7) . .
Co1 N1 C8 C10 -107.5(5) . .
Co1 O2 C9 C8 44.4(6) . .
Fe1 O2 C9 C8 -67.1(6) . .
N1 C8 C9 O2 -35.1(6) . .
C11 C8 C9 O2 -157.0(5) . .
C10 C8 C9 O2 82.9(6) . .
Fe1 O3 C10 C8 15.9(8) . .
Fe1 O3 C10 C8 -150.9(4) 2_776 .
N1 C8 C10 O3 63.9(6) . .
C9 C8 C10 O3 -52.4(7) . .
C11 C8 C10 O3 -171.7(5) . .
N1 C8 C11 O4 75.1(7) . .
C9 C8 C11 O4 -167.6(6) . .
C10 C8 C11 O4 -46.7(7) . .
Co1 O7 C12 C17 6.6(9) . .
Co1 O7 C12 C13 -174.9(5) . .
O7 C12 C13 C14 178.1(7) . .
C17 C12 C13 C14 -3.2(10) . .
C12 C13 C14 C15 -1.3(11) . .
C13 C14 C15 C16 4.4(12) . .
C13 C14 C15 N4 -177.3(7) . .
O12 N4 C15 C14 175.2(8) . .
O11 N4 C15 C14 -2.9(11) . .
O12 N4 C15 C16 -6.4(12) . .
O11 N4 C15 C16 175.5(7) . .
C14 C15 C16 C17 -2.6(11) . .
N4 C15 C16 C17 179.0(7) . .
C15 C16 C17 C18 176.6(6) . .
C15 C16 C17 C12 -2.1(10) . .
O7 C12 C17 C16 -176.5(6) . .
C13 C12 C17 C16 4.9(9) . .
O7 C12 C17 C18 4.8(10) . .
C13 C12 C17 C18 -173.7(6) . .
C19 N3 C18 C17 -180.0(6) . .
Co1 N3 C18 C17 -9.3(9) . .
C16 C17 C18 N3 178.1(6) . .
C12 C17 C18 N3 -3.3(10) . .
C18 N3 C19 C22 -55.6(8) . .
Co1 N3 C19 C22 132.8(5) . .
C18 N3 C19 C20 -174.6(6) . .
Co1 N3 C19 C20 13.8(6) . .
C18 N3 C19 C21 66.0(7) . .
Co1 N3 C19 C21 -105.6(5) . .
Co1 O8 C20 C19 46.5(6) . .
Fe1 O8 C20 C19 -65.9(6) . .
N3 C19 C20 O8 -37.8(6) . .
C22 C19 C20 O8 -156.8(5) . .
C21 C19 C20 O8 81.7(6) . .
Fe1 O9 C21 C19 17.9(8) . .
Fe2 O9 C21 C19 -146.9(4) . .
N3 C19 C21 O9 62.5(7) . .
C22 C19 C21 O9 -175.6(5) . .
C20 C19 C21 O9 -53.9(7) . .
N3 C19 C22 O10B 76.3(12) . .
C20 C19 C22 O10B -167.6(11) . .
C21 C19 C22 O10B -45.8(12) . .
N3 C19 C22 O10A -177.3(7) . .
C20 C19 C22 O10A -61.2(9) . .
C21 C19 C22 O10A 60.6(8) . .
Co2 O13 C23 C24 -173.8(5) . .
Co2 O13 C23 C28 6.4(10) . .
O13 C23 C24 C25 -177.1(7) . .
C28 C23 C24 C25 2.8(12) . .
C23 C24 C25 C26 0.6(13) . .
C24 C25 C26 C27 -2.7(13) . .
C24 C25 C26 N6 178.8(8) . .
O18 N6 C26 C27 -172.0(8) . .
O17 N6 C26 C27 10.9(12) . .
O18 N6 C26 C25 6.6(13) . .
O17 N6 C26 C25 -170.5(8) . .
C25 C26 C27 C28 1.2(12) . .
N6 C26 C27 C28 179.8(7) . .
C26 C27 C28 C23 2.2(11) . .
C26 C27 C28 C29 -179.9(7) . .
O13 C23 C28 C27 175.7(7) . .
C24 C23 C28 C27 -4.1(10) . .
O13 C23 C28 C29 -2.0(12) . .
C24 C23 C28 C29 178.2(7) . .
C30 N5 C29 C28 175.3(7) . .
Co2 N5 C29 C28 -5.0(11) . .
C27 C28 C29 N5 -176.5(7) . .
C23 C28 C29 N5 1.2(12) . .
C29 N5 C30 C32 75.7(8) . .
Co2 N5 C30 C32 -104.0(6) . .
C29 N5 C30 C31 -168.0(7) . .
Co2 N5 C30 C31 12.2(7) . .
C29 N5 C30 C33 -49.2(10) . .
Co2 N5 C30 C33 131.1(6) . .
Co2 O14 C31 C30 45.9(7) . .
Fe2 O14 C31 C30 -63.5(7) . .
N5 C30 C31 O14 -36.8(8) . .
C32 C30 C31 O14 78.7(8) . .
C33 C30 C31 O14 -156.4(7) . .
Fe2 O15 C32 C30 -2.0(10) . .
N5 C30 C32 O15 69.7(8) . .
C31 C30 C32 O15 -42.6(9) . .
C33 C30 C32 O15 -166.1(7) . .
N5 C30 C33 O16A 80.0(11) . .
C32 C30 C33 O16A -42.4(12) . .
C31 C30 C33 O16A -165.4(9) . .
N5 C30 C33 O16B 180.0(15) . .
C32 C30 C33 O16B 57.5(16) . .
C31 C30 C33 O16B -65.4(16) . .
Co2 O19 C34 C39 12.5(10) . .
Co2 O19 C34 C35 -167.3(5) . .
O19 C34 C35 C36 -179.1(7) . .
C39 C34 C35 C36 1.1(11) . .
C34 C35 C36 C37 -1.0(12) . .
C35 C36 C37 C38 1.7(13) . .
C35 C36 C37 N8 -179.2(8) . .
O23 N8 C37 C38 -5.5(13) . .
O24 N8 C37 C38 174.5(7) . .
O23 N8 C37 C36 175.5(9) . .
O24 N8 C37 C36 -4.6(12) . .
C36 C37 C38 C39 -2.6(12) . .
N8 C37 C38 C39 178.3(7) . .
C37 C38 C39 C34 2.7(11) . .
C37 C38 C39 C40 -178.8(7) . .
O19 C34 C39 C38 178.3(7) . .
C35 C34 C39 C38 -1.9(10) . .
O19 C34 C39 C40 -0.1(11) . .
C35 C34 C39 C40 179.7(6) . .
C41 N7 C40 C39 -177.8(6) . .
Co2 N7 C40 C39 -5.4(10) . .
C38 C39 C40 N7 177.8(7) . .
C34 C39 C40 N7 -3.8(11) . .
C40 N7 C41 C43 -173.9(6) . .
Co2 N7 C41 C43 13.1(6) . .
C40 N7 C41 C44 -56.2(8) . .
Co2 N7 C41 C44 130.8(5) . .
C40 N7 C41 C42 67.4(8) . .
Co2 N7 C41 C42 -105.6(5) . .
Fe1 O20 C42 C41 -155.0(4) . .
Fe2 O20 C42 C41 24.1(8) . .
N7 C41 C42 O20 58.8(7) . .
C43 C41 C42 O20 -56.5(7) . .
C44 C41 C42 O20 -175.4(6) . .
Co2 O21 C43 C41 45.9(6) . .
Fe2 O21 C43 C41 -64.1(6) . .
N7 C41 C43 O21 -37.8(7) . .
C44 C41 C43 O21 -159.5(5) . .
C42 C41 C43 O21 80.2(7) . .
N7 C41 C44 O22 71.6(8) . .
C43 C41 C44 O22 -172.3(6) . .
C42 C41 C44 O22 -51.7(8) . .
O30 S6B C55 S6A 50.6(9) . .
C56 S6B C55 S6A -64.5(7) . .
O30 S6A C55 S6B -47.7(9) . .
C56 S6A C55 S6B 62.6(7) . .
O30 S6B C56 S6A -45.4(10) . .
C55 S6B C56 S6A 64.1(7) . .
O30 S6A C56 S6B 42.3(9) . .
C55 S6A C56 S6B -63.3(7) . .
O31 S7B C57 S7A 53.2(6) . .
C58 S7B C57 S7A -61.8(6) . .
O31 S7A C57 S7B -53.5(6) . .
C58 S7A C57 S7B 56.2(6) . .
O31 S7B C58 S7A -56.1(6) . .
C57 S7B C58 S7A 61.0(6) . .
O31 S7A C58 S7B 56.1(6) . .
C57 S7A C58 S7B -56.9(6) . .
O32 S8B C59 S8A 52.0(8) . .
C60 S8B C59 S8A -59.0(8) . .
O32 S8A C59 S8B -53.1(9) . .
C60 S8A C59 S8B 57.2(8) . .
O32 S8B C60 S8A -53.7(8) . .
C59 S8B C60 S8A 59.1(9) . .
O32 S8A C60 S8B 54.9(7) . .
C59 S8A C60 S8B -57.1(8) . .
O34 S10B C63 S10A -56.5(7) . .
C64 S10B C63 S10A 57.2(10) . .
O34 S10A C63 S10B 58.8(9) . .
C64 S10A C63 S10B -56.3(10) . .
O34 S10A C64 S10B -54.7(10) . .
C63 S10A C64 S10B 55.4(10) . .
O34 S10B C64 S10A 51.9(9) . .
C63 S10B C64 S10A -58.1(10) . .
