#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:03:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179229 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/49/4314920.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_4314920
loop_
_publ_author_name
'Yan-Hong Peng'
'Yi-Fei Meng'
'Liang Hu'
'Quan-Xiu Li'
'Yi-Zhi Li'
'Jing-Lin Zuo'
'Xiao-Zeng You'
_publ_section_title
;
 Syntheses, Structures, and Magnetic Properties of Heterobimetallic
 Clusters with Tricyanometalate and π-Conjugated Ligands Containing
 1,3-Dithiol-2-ylidene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1905
_journal_page_last               1912
_journal_paper_doi               10.1021/ic9023713
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety
'C60 H48 B2 Co Fe2 N22 O8 S4, H0.80 O0.40,  4.6(H2 O)'
_chemical_formula_sum            'C60 H58 B2 Co Fe2 N22 O13 S4'
_chemical_formula_weight         1615.77
_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                 125.033(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1743(17)
_cell_length_b                   30.125(3)
_cell_length_c                   22.2805(18)
_cell_measurement_reflns_used    2604
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      18.27
_cell_measurement_theta_min      2.33
_cell_volume                     8889.3(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47659
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.8680
_exptl_absorpt_correction_T_min  0.8363
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3316
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1019
_refine_ls_number_reflns         17387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0440
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.04P)²+1.22P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0929
_reflns_number_gt                12359
_reflns_number_total             17387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic9023713_si_002_4.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        8889.3(15)
_cod_database_code               4314920
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
B1 B -0.2635(2) 0.28326(9) 0.12758(16) 0.0484(7) Uani 1 1 d . . .
H1A H -0.3174 0.3042 0.1155 0.058 Uiso 1 1 calc R . .
B2 B 0.6827(2) 0.29260(9) 0.30757(15) 0.0488(7) Uani 1 1 d . . .
H2A H 0.7350 0.3147 0.3210 0.059 Uiso 1 1 calc R . .
C1 C -0.26975(19) 0.31274(8) 0.01323(13) 0.0500(6) Uani 1 1 d . . .
H1 H -0.3176 0.3352 -0.0035 0.060 Uiso 1 1 calc R . .
C2 C -0.22046(19) 0.30070(8) -0.01757(14) 0.0523(6) Uani 1 1 d . . .
H2 H -0.2285 0.3133 -0.0587 0.063 Uiso 1 1 calc R . .
C3 C -0.15637(18) 0.26623(8) 0.02398(12) 0.0472(6) Uani 1 1 d . . .
H3 H -0.1140 0.2513 0.0152 0.057 Uiso 1 1 calc R . .
C4 C -0.13848(19) 0.32802(7) 0.25163(13) 0.0471(6) Uani 1 1 d . . .
H4 H -0.1807 0.3504 0.2479 0.057 Uiso 1 1 calc R . .
C5 C -0.04439(18) 0.32353(7) 0.30342(13) 0.0463(6) Uani 1 1 d . . .
H5 H -0.0076 0.3425 0.3433 0.056 Uiso 1 1 calc R . .
C6 C -0.00455(19) 0.28537(8) 0.29098(13) 0.0480(6) Uani 1 1 d . . .
H6 H 0.0614 0.2749 0.3205 0.058 Uiso 1 1 calc R . .
C7 C -0.38089(18) 0.22033(8) 0.11658(14) 0.0491(6) Uani 1 1 d . . .
H7 H -0.4356 0.2364 0.1082 0.059 Uiso 1 1 calc R . .
C8 C -0.37232(18) 0.17338(8) 0.11888(13) 0.0487(6) Uani 1 1 d . . .
H8 H -0.4210 0.1526 0.1094 0.058 Uiso 1 1 calc R . .
C9 C -0.27368(18) 0.16507(8) 0.13879(13) 0.0478(6) Uani 1 1 d . . .
H9 H -0.2447 0.1371 0.1473 0.057 Uiso 1 1 calc R . .
C10 C -0.09956(18) 0.17060(8) 0.10661(14) 0.0492(6) Uani 1 1 d . . .
C11 C -0.01897(19) 0.18088(8) 0.25065(13) 0.0473(6) Uani 1 1 d . . .
C12 C 0.03156(17) 0.23498(7) 0.18422(12) 0.0397(5) Uani 1 1 d . . .
C13 C 0.80741(18) 0.23071(8) 0.32172(13) 0.0478(6) Uani 1 1 d . . .
H13 H 0.8624 0.2482 0.3338 0.057 Uiso 1 1 calc R . .
C14 C 0.80069(19) 0.18619(8) 0.31626(14) 0.0507(6) Uani 1 1 d . . .
H14 H 0.8519 0.1672 0.3251 0.061 Uiso 1 1 calc R . .
C15 C 0.70346(18) 0.17283(8) 0.29490(12) 0.0474(6) Uani 1 1 d . . .
H15 H 0.6784 0.1440 0.2865 0.057 Uiso 1 1 calc R . .
C16 C 0.67758(19) 0.31547(8) 0.41878(13) 0.0482(6) Uani 1 1 d . . .
H16 H 0.7262 0.3378 0.4385 0.058 Uiso 1 1 calc R . .
C17 C 0.62507(18) 0.30337(8) 0.44606(12) 0.0489(6) Uani 1 1 d . . .
H17 H 0.6289 0.3159 0.4857 0.059 Uiso 1 1 calc R . .
C18 C 0.56394(17) 0.26818(7) 0.40267(12) 0.0434(5) Uani 1 1 d . . .
H18 H 0.5204 0.2519 0.4087 0.052 Uiso 1 1 calc R . .
C19 C 0.5604(2) 0.33555(8) 0.18279(14) 0.0543(7) Uani 1 1 d . . .
H19 H 0.6021 0.3587 0.1881 0.065 Uiso 1 1 calc R . .
C20 C 0.46103(19) 0.32956(8) 0.12495(14) 0.0540(6) Uani 1 1 d . . .
H20 H 0.4228 0.3481 0.0846 0.065 Uiso 1 1 calc R . .
C21 C 0.42930(18) 0.29069(7) 0.13837(12) 0.0441(5) Uani 1 1 d . . .
H21 H 0.3657 0.2780 0.1076 0.053 Uiso 1 1 calc R . .
C22 C 0.45049(16) 0.18448(7) 0.17817(11) 0.0389(5) Uani 1 1 d . . .
C23 C 0.52303(16) 0.17190(6) 0.31941(11) 0.0368(5) Uani 1 1 d . . .
C24 C 0.39040(17) 0.23629(7) 0.24200(13) 0.0431(5) Uani 1 1 d . . .
C25 C 0.12985(17) 0.25199(8) 0.06714(13) 0.0476(6) Uani 1 1 d . . .
H25 H 0.1379 0.2269 0.0944 0.057 Uiso 1 1 calc R . .
C26 C 0.09858(19) 0.24822(8) -0.00828(13) 0.0524(6) Uani 1 1 d . . .
H26 H 0.0843 0.2205 -0.0305 0.063 Uiso 1 1 calc R . .
C27 C 0.0906(2) 0.28385(8) -0.04498(14) 0.0540(6) Uani 1 1 d . . .
H27 H 0.0694 0.2812 -0.0934 0.065 Uiso 1 1 calc R . .
C28 C 0.11278(19) 0.32473(8) -0.01315(13) 0.0493(6) Uani 1 1 d . . .
H28 H 0.1097 0.3497 -0.0389 0.059 Uiso 1 1 calc R . .
C29 C 0.14002(18) 0.32883(8) 0.05806(12) 0.0445(5) Uani 1 1 d . . .
C30 C 0.39970(18) 0.35316(8) 0.27492(13) 0.0475(6) Uani 1 1 d . . .
H30 H 0.4252 0.3317 0.3115 0.057 Uiso 1 1 calc R . .
C31 C 0.46221(18) 0.38760(7) 0.28342(13) 0.0485(6) Uani 1 1 d . . .
H31 H 0.5281 0.3895 0.3251 0.058 Uiso 1 1 calc R . .
C32 C 0.42416(19) 0.41941(8) 0.22810(14) 0.0504(6) Uani 1 1 d . . .
H32 H 0.4633 0.4435 0.2324 0.061 Uiso 1 1 calc R . .
C33 C 0.32366(19) 0.41395(8) 0.16491(14) 0.0510(6) Uani 1 1 d . . .
H33 H 0.2968 0.4337 0.1259 0.061 Uiso 1 1 calc R . .
C34 C 0.26695(19) 0.37927(7) 0.16225(13) 0.0494(6) Uani 1 1 d . . .
C35 C 0.16162(18) 0.37251(8) 0.09459(13) 0.0510(6) Uani 1 1 d . . .
C36 C 0.09051(18) 0.40508(7) 0.06782(13) 0.0463(6) Uani 1 1 d . . .
C37 C -0.08347(19) 0.44399(8) 0.00359(14) 0.0485(6) Uani 1 1 d . . .
C38 C -0.01236(19) 0.47056(7) 0.06225(13) 0.0457(6) Uani 1 1 d . . .
C39 C -0.0355(2) 0.51155(8) 0.08792(14) 0.0521(6) Uani 1 1 d . . .
C40 C 0.0208(2) 0.56336(8) 0.17730(14) 0.0592(7) Uani 1 1 d . . .
H40A H 0.0056 0.5860 0.1421 0.089 Uiso 1 1 calc R . .
H40B H 0.0816 0.5710 0.2237 0.089 Uiso 1 1 calc R . .
H40C H -0.0339 0.5609 0.1826 0.089 Uiso 1 1 calc R . .
C41 C -0.19420(19) 0.44696(7) -0.05068(13) 0.0464(6) Uani 1 1 d . . .
C42 C -0.35418(19) 0.45510(8) -0.07691(14) 0.0563(7) Uani 1 1 d . . .
H42A H -0.3703 0.4831 -0.1019 0.084 Uiso 1 1 calc R . .
H42B H -0.3912 0.4520 -0.0556 0.084 Uiso 1 1 calc R . .
H42C H -0.3721 0.4314 -0.1112 0.084 Uiso 1 1 calc R . .
C43 C 0.01426(18) 0.34895(7) 0.15380(12) 0.0457(5) Uani 1 1 d . . .
H43 H -0.0086 0.3287 0.1158 0.055 Uiso 1 1 calc R . .
C44 C -0.0541(2) 0.37962(8) 0.14744(14) 0.0534(6) Uani 1 1 d . . .
H44 H -0.1213 0.3799 0.1072 0.064 Uiso 1 1 calc R . .
C45 C -0.01772(19) 0.40930(7) 0.20327(14) 0.0486(6) Uani 1 1 d . . .
H45 H -0.0610 0.4309 0.2004 0.058 Uiso 1 1 calc R . .
C46 C 0.0787(2) 0.40854(7) 0.26253(14) 0.0500(6) Uani 1 1 d . . .
H46 H 0.1013 0.4290 0.3001 0.060 Uiso 1 1 calc R . .
C47 C 0.14425(18) 0.37661(7) 0.26677(12) 0.0441(5) Uani 1 1 d . . .
C48 C 0.29890(18) 0.25316(8) 0.36058(13) 0.0485(6) Uani 1 1 d . . .
H48 H 0.2962 0.2290 0.3334 0.058 Uiso 1 1 calc R . .
C49 C 0.33074(19) 0.24565(8) 0.43220(13) 0.0499(6) Uani 1 1 d . . .
H49 H 0.3450 0.2172 0.4519 0.060 Uiso 1 1 calc R . .
C50 C 0.34051(18) 0.28281(8) 0.47381(14) 0.0515(6) Uani 1 1 d . . .
H50 H 0.3674 0.2797 0.5233 0.062 Uiso 1 1 calc R . .
C51 C 0.30998(19) 0.32433(8) 0.44085(14) 0.0522(6) Uani 1 1 d . . .
H51 H 0.3091 0.3487 0.4660 0.063 Uiso 1 1 calc R . .
C52 C 0.2806(2) 0.32821(8) 0.36841(14) 0.0521(6) Uani 1 1 d . . .
C53 C 0.24990(18) 0.37172(7) 0.33232(13) 0.0461(6) Uani 1 1 d . . .
C54 C 0.31216(18) 0.40642(8) 0.35820(13) 0.0503(6) Uani 1 1 d . . .
C55 C 0.40439(19) 0.47917(7) 0.36697(14) 0.0472(6) Uani 1 1 d . . .
C56 C 0.47829(18) 0.45389(8) 0.42274(13) 0.0458(6) Uani 1 1 d . . .
C57 C 0.41564(18) 0.52410(8) 0.34531(14) 0.0544(7) Uani 1 1 d . . .
C58 C 0.4893(2) 0.56644(7) 0.29419(14) 0.0540(6) Uani 1 1 d . . .
H58A H 0.4350 0.5731 0.2445 0.081 Uiso 1 1 calc R . .
H58B H 0.5508 0.5630 0.2975 0.081 Uiso 1 1 calc R . .
H58C H 0.4968 0.5902 0.3257 0.081 Uiso 1 1 calc R . .
C59 C 0.58626(19) 0.46776(7) 0.47494(13) 0.0473(6) Uani 1 1 d . . .
C60 C 0.74941(18) 0.44658(8) 0.55923(14) 0.0504(6) Uani 1 1 d . . .
H60A H 0.7726 0.4619 0.5337 0.076 Uiso 1 1 calc R . .
H60B H 0.7878 0.4198 0.5804 0.076 Uiso 1 1 calc R . .
H60C H 0.7580 0.4653 0.5974 0.076 Uiso 1 1 calc R . .
Co1 Co 0.20885(2) 0.296673(9) 0.212568(15) 0.03573(7) Uani 1 1 d . . .
Fe1 Fe -0.09445(2) 0.218033(10) 0.165293(17) 0.04062(8) Uani 1 1 d . . .
Fe2 Fe 0.51775(2) 0.221993(9) 0.263896(16) 0.03636(8) Uani 1 1 d . . .
N1 N -0.23777(15) 0.28691(7) 0.07141(11) 0.0496(5) Uani 1 1 d . . .
N2 N -0.16540(15) 0.25774(6) 0.07987(11) 0.0466(5) Uani 1 1 d . . .
N3 N -0.16518(15) 0.29477(6) 0.20388(11) 0.0471(5) Uani 1 1 d . . .
N4 N -0.08300(14) 0.26706(6) 0.22654(10) 0.0435(4) Uani 1 1 d . . .
N5 N -0.29491(14) 0.23751(6) 0.12874(11) 0.0458(5) Uani 1 1 d . . .
N6 N -0.22739(15) 0.20356(6) 0.14376(11) 0.0476(5) Uani 1 1 d . . .
N7 N -0.10195(16) 0.14247(7) 0.07103(11) 0.0521(5) Uani 1 1 d . . .
N8 N 0.02586(15) 0.15936(6) 0.30047(11) 0.0489(5) Uani 1 1 d . . .
N9 N 0.10532(14) 0.24860(6) 0.19587(10) 0.0437(4) Uani 1 1 d . . .
N10 N 0.71818(15) 0.24473(6) 0.30612(10) 0.0462(5) Uani 1 1 d . . .
N11 N 0.65511(14) 0.21024(6) 0.28936(10) 0.0454(5) Uani 1 1 d . . .
N12 N 0.65207(15) 0.29232(6) 0.36203(10) 0.0469(5) Uani 1 1 d . . .
N13 N 0.58040(14) 0.26219(6) 0.34941(10) 0.0435(4) Uani 1 1 d . . .
N14 N 0.58701(13) 0.30112(5) 0.23143(9) 0.0374(4) Uani 1 1 d . . .
N15 N 0.50592(13) 0.27387(5) 0.20378(10) 0.0377(4) Uani 1 1 d . . .
N16 N 0.40480(15) 0.16351(6) 0.12623(11) 0.0494(5) Uani 1 1 d . . .
N17 N 0.52325(15) 0.14371(6) 0.35252(10) 0.0435(4) Uani 1 1 d . . .
N18 N 0.31434(14) 0.24992(6) 0.22931(10) 0.0443(4) Uani 1 1 d . . .
N19 N 0.14717(15) 0.29397(6) 0.09700(10) 0.0448(5) Uani 1 1 d . . .
N20 N 0.30349(15) 0.34928(6) 0.21593(10) 0.0450(5) Uani 1 1 d . . .
N21 N 0.11130(15) 0.34651(6) 0.21106(11) 0.0453(5) Uani 1 1 d . . .
N22 N 0.27170(15) 0.29310(6) 0.32790(10) 0.0455(5) Uani 1 1 d . . .
O1 O 0.03442(13) 0.52190(5) 0.15282(9) 0.0519(4) Uani 1 1 d . . .
O2 O -0.11508(13) 0.53298(5) 0.04593(9) 0.0522(4) Uani 1 1 d . . .
O3 O -0.23687(12) 0.45308(5) -0.01434(9) 0.0500(4) Uani 1 1 d . . .
O4 O -0.23261(13) 0.44470(6) -0.11168(9) 0.0606(5) Uani 1 1 d . . .
O5 O 0.36788(13) 0.55627(5) 0.34304(9) 0.0538(4) Uani 1 1 d . . .
O6 O 0.46560(12) 0.52285(5) 0.31824(10) 0.0535(4) Uani 1 1 d . . .
O7 O 0.60932(13) 0.50722(5) 0.48140(9) 0.0527(4) Uani 1 1 d . . .
O8 O 0.64128(14) 0.43539(6) 0.50717(10) 0.0584(5) Uani 1 1 d . . .
O1W O 0.2513(4) 0.13691(18) 0.4028(3) 0.0501(13) Uani 0.30 1 d P . .
H1X H 0.2448 0.1366 0.4380 0.060 Uiso 0.30 1 d PR . .
H1Y H 0.2472 0.1106 0.3876 0.060 Uiso 0.30 1 d PR . .
O2W O 0.2930(5) 0.08472(17) 0.0380(3) 0.0630(17) Uani 0.30 1 d P . .
H2X H 0.3406 0.0664 0.0513 0.076 Uiso 0.30 1 d PR . .
H2Y H 0.2376 0.0738 0.0025 0.076 Uiso 0.30 1 d PR . .
O3W O 0.1918(4) 0.1342(2) 0.0205(3) 0.0585(15) Uani 0.30 1 d P . .
H3X H 0.1472 0.1232 0.0250 0.070 Uiso 0.30 1 d PR . .
H3Y H 0.2229 0.1549 0.0516 0.070 Uiso 0.30 1 d PR . .
O4W O 0.2076(5) 0.09988(18) 0.2145(3) 0.0594(16) Uani 0.30 1 d P . .
H4X H 0.2242 0.0894 0.1874 0.071 Uiso 0.30 1 d PR . .
H4Y H 0.2575 0.1041 0.2586 0.071 Uiso 0.30 1 d PR . .
O5W O 0.9821(5) 0.14550(17) 0.9829(3) 0.0536(14) Uani 0.30 1 d P . .
H5X H 0.9362 0.1428 0.9374 0.064 Uiso 0.30 1 d PR . .
H5Y H 1.0237 0.1241 0.9971 0.064 Uiso 0.30 1 d PR . .
O6W O 0.4651(4) 0.13756(17) 0.4599(3) 0.0525(14) Uani 0.30 1 d P . .
H6X H 0.5106 0.1382 0.5057 0.063 Uiso 0.30 1 d PR . .
H6Y H 0.4836 0.1205 0.4393 0.063 Uiso 0.30 1 d PR . .
O7W O 0.7338(3) 0.42387(14) 0.2449(3) 0.0682(14) Uani 0.40 1 d P . .
H7X H 0.6927 0.4261 0.1986 0.082 Uiso 0.40 1 d PR . .
H7Y H 0.7358 0.4483 0.2647 0.082 Uiso 0.40 1 d PR . .
O8W O 0.0268(3) 0.48132(14) 0.3594(2) 0.0586(12) Uani 0.40 1 d P . .
H8X H 0.0055 0.5079 0.3491 0.070 Uiso 0.40 1 d PR . .
H8Y H 0.0511 0.4761 0.4041 0.070 Uiso 0.40 1 d PR . .
O9W O 0.4267(3) 0.97800(12) 0.3116(2) 0.0440(9) Uani 0.40 1 d P . .
H9X H 0.4905 0.9754 0.3406 0.053 Uiso 0.40 1 d PR . .
H9Y H 0.4116 0.9916 0.2731 0.053 Uiso 0.40 1 d PR . .
O10W O 0.4996(3) 0.93353(14) 0.4461(2) 0.0590(12) Uani 0.40 1 d P . .
H10X H 0.5394 0.9506 0.4817 0.071 Uiso 0.40 1 d PR . .
H10Y H 0.5311 0.9103 0.4486 0.071 Uiso 0.40 1 d PR . .
O11W O 0.6378(3) 0.47133(16) 0.3091(2) 0.0608(12) Uani 0.40 1 d P . .
H11X H 0.6283 0.4533 0.3339 0.073 Uiso 0.40 1 d PR . .
H11Y H 0.6203 0.4973 0.3125 0.073 Uiso 0.40 1 d PR . .
O12W O 0.0000 0.0000 0.0000 0.0596(8) Uani 0.80 2 d SP . .
H12X H -0.0378 -0.0204 -0.0294 0.072 Uiso 0.40 1 d PR . .
H12Y H 0.0043 0.0208 -0.0239 0.089 Uiso 0.40 1 d PR . .
O13W O 0.9026(4) 0.42583(14) 0.4096(2) 0.0610(12) Uani 0.40 1 d P . .
H13X H 0.9617 0.4349 0.4256 0.073 Uiso 0.40 1 d PR . .
H13Y H 0.8688 0.4470 0.4106 0.073 Uiso 0.40 1 d PR . .
O14W O 0.2898(3) 0.98925(15) 0.3745(2) 0.0676(14) Uani 0.40 1 d P . .
H14X H 0.2680 0.9630 0.3605 0.081 Uiso 0.40 1 d PR . .
H14Y H 0.2629 1.0004 0.3945 0.081 Uiso 0.40 1 d PR . .
S1 S 0.11174(5) 0.455393(19) 0.11349(3) 0.04883(15) Uani 1 1 d . . .
S2 S -0.03035(5) 0.39803(2) -0.00944(3) 0.05106(15) Uani 1 1 d . . .
S3 S 0.43929(5) 0.40324(2) 0.43644(3) 0.05143(16) Uani 1 1 d . . .
S4 S 0.28227(5) 0.459183(19) 0.31743(4) 0.04979(15) 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'
Co Co 0.3494 0.9721 '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'
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'
B B 0.0013 0.0007 '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
_geom_angle_publ_flag
N5 B1 N1 109.81(18) . . ?
N5 B1 N3 109.54(18) . . ?
N1 B1 N3 106.75(17) . . ?
N5 B1 H1A 110.2 . . ?
N1 B1 H1A 110.2 . . ?
N3 B1 H1A 110.2 . . ?
N14 B2 N12 107.18(18) . . ?
N14 B2 N10 106.45(16) . . ?
N12 B2 N10 107.33(17) . . ?
N14 B2 H2A 111.9 . . ?
N12 B2 H2A 111.9 . . ?
N10 B2 H2A 111.9 . . ?
N1 C1 C2 108.7(2) . . ?
N1 C1 H1 125.7 . . ?
C2 C1 H1 125.7 . . ?
C1 C2 C3 107.0(2) . . ?
C1 C2 H2 126.5 . . ?
C3 C2 H2 126.5 . . ?
N2 C3 C2 108.8(2) . . ?
N2 C3 H3 125.6 . . ?
C2 C3 H3 125.6 . . ?
C5 C4 N3 108.1(2) . . ?
C5 C4 H4 126.0 . . ?
N3 C4 H4 126.0 . . ?
C4 C5 C6 110.3(2) . . ?
C4 C5 H5 124.9 . . ?
C6 C5 H5 124.9 . . ?
N4 C6 C5 106.2(2) . . ?
N4 C6 H6 126.9 . . ?
C5 C6 H6 126.9 . . ?
N5 C7 C8 107.8(2) . . ?
N5 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
C9 C8 C7 104.92(19) . . ?
C9 C8 H8 127.5 . . ?
C7 C8 H8 127.5 . . ?
N6 C9 C8 110.3(2) . . ?
N6 C9 H9 124.8 . . ?
C8 C9 H9 124.8 . . ?
N7 C10 Fe1 179.0(2) . . ?
N8 C11 Fe1 179.3(2) . . ?
N9 C12 Fe1 174.51(18) . . ?
N10 C13 C14 105.7(2) . . ?
N10 C13 H13 127.1 . . ?
C14 C13 H13 127.1 . . ?
C13 C14 C15 109.3(2) . . ?
C13 C14 H14 125.4 . . ?
C15 C14 H14 125.4 . . ?
N11 C15 C14 105.7(2) . . ?
N11 C15 H15 127.2 . . ?
C14 C15 H15 127.2 . . ?
N12 C16 C17 111.5(2) . . ?
N12 C16 H16 124.2 . . ?
C17 C16 H16 124.2 . . ?
C16 C17 C18 105.8(2) . . ?
C16 C17 H17 127.1 . . ?
C18 C17 H17 127.1 . . ?
N13 C18 C17 106.7(2) . . ?
N13 C18 H18 126.6 . . ?
C17 C18 H18 126.6 . . ?
C20 C19 N14 107.9(2) . . ?
C20 C19 H19 126.1 . . ?
N14 C19 H19 126.1 . . ?
C19 C20 C21 106.7(2) . . ?
C19 C20 H20 126.6 . . ?
C21 C20 H20 126.6 . . ?
N15 C21 C20 109.0(2) . . ?
N15 C21 H21 125.5 . . ?
C20 C21 H21 125.5 . . ?
N16 C22 Fe2 175.44(17) . . ?
N17 C23 Fe2 176.69(19) . . ?
N18 C24 Fe2 172.68(17) . . ?
N19 C25 C26 117.9(2) . . ?
N19 C25 H25 121.0 . . ?
C26 C25 H25 121.0 . . ?
C27 C26 C25 120.1(2) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C27 C28 120.9(2) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C29 119.4(2) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
N19 C29 C28 122.0(2) . . ?
N19 C29 C35 116.14(19) . . ?
C28 C29 C35 121.9(2) . . ?
N20 C30 C31 122.9(2) . . ?
N20 C30 H30 118.6 . . ?
C31 C30 H30 118.6 . . ?
C30 C31 C32 118.5(2) . . ?
C30 C31 H31 120.7 . . ?
C32 C31 H31 120.7 . . ?
C31 C32 C33 118.0(2) . . ?
C31 C32 H32 121.0 . . ?
C33 C32 H32 121.0 . . ?
C34 C33 C32 119.2(2) . . ?
C34 C33 H33 120.4 . . ?
C32 C33 H33 120.4 . . ?
N20 C34 C33 122.4(2) . . ?
N20 C34 C35 118.01(19) . . ?
C33 C34 C35 119.4(2) . . ?
C36 C35 C29 121.8(2) . . ?
C36 C35 C34 121.8(2) . . ?
C29 C35 C34 116.4(2) . . ?
C35 C36 S2 122.52(18) . . ?
C35 C36 S1 122.42(18) . . ?
S2 C36 S1 114.85(14) . . ?
C38 C37 C41 133.7(2) . . ?
C38 C37 S2 113.12(18) . . ?
C41 C37 S2 113.18(18) . . ?
C37 C38 C39 125.4(2) . . ?
C37 C38 S1 119.59(18) . . ?
C39 C38 S1 114.97(18) . . ?
O2 C39 O1 126.2(2) . . ?
O2 C39 C38 121.0(2) . . ?
O1 C39 C38 112.7(2) . . ?
O1 C40 H40A 109.5 . . ?
O1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O4 C41 O3 128.1(2) . . ?
O4 C41 C37 123.5(2) . . ?
O3 C41 C37 108.36(19) . . ?
O3 C42 H42A 109.5 . . ?
O3 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O3 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N21 C43 C44 124.3(2) . . ?
N21 C43 H43 117.8 . . ?
C44 C43 H43 117.8 . . ?
C45 C44 C43 116.3(2) . . ?
C45 C44 H44 121.8 . . ?
C43 C44 H44 121.8 . . ?
C46 C45 C44 122.3(2) . . ?
C46 C45 H45 118.8 . . ?
C44 C45 H45 118.8 . . ?
C45 C46 C47 119.1(2) . . ?
C45 C46 H46 120.5 . . ?
C47 C46 H46 120.5 . . ?
N21 C47 C46 120.6(2) . . ?
N21 C47 C53 116.95(19) . . ?
C46 C47 C53 122.4(2) . . ?
N22 C48 C49 124.1(2) . . ?
N22 C48 H48 118.0 . . ?
C49 C48 H48 118.0 . . ?
C48 C49 C50 117.2(2) . . ?
C48 C49 H49 121.4 . . ?
C50 C49 H49 121.4 . . ?
C51 C50 C49 119.9(2) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C50 C51 C52 117.8(2) . . ?
C50 C51 H51 121.1 . . ?
C52 C51 H51 121.1 . . ?
N22 C52 C51 122.9(2) . . ?
N22 C52 C53 117.6(2) . . ?
C51 C52 C53 119.4(2) . . ?
C54 C53 C52 122.0(2) . . ?
C54 C53 C47 120.3(2) . . ?
C52 C53 C47 117.6(2) . . ?
C53 C54 S4 124.86(19) . . ?
C53 C54 S3 123.0(2) . . ?
S4 C54 S3 112.09(12) . . ?
C56 C55 C57 126.9(2) . . ?
C56 C55 S4 118.18(18) . . ?
C57 C55 S4 114.80(19) . . ?
C55 C56 C59 125.1(2) . . ?
C55 C56 S3 115.70(18) . . ?
C59 C56 S3 119.06(18) . . ?
O5 C57 O6 124.7(2) . . ?
O5 C57 C55 123.0(2) . . ?
O6 C57 C55 111.2(2) . . ?
O6 C58 H58A 109.5 . . ?
O6 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
O6 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O7 C59 O8 128.8(2) . . ?
O7 C59 C56 120.0(2) . . ?
O8 C59 C56 111.16(18) . . ?
O8 C60 H60A 109.5 . . ?
O8 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
O8 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N18 Co1 N9 93.10(8) . . ?
N18 Co1 N22 88.59(8) . . ?
N9 Co1 N22 87.64(7) . . ?
N18 Co1 N19 87.60(7) . . ?
N9 Co1 N19 89.25(7) . . ?
N22 Co1 N19 174.95(7) . . ?
N18 Co1 N21 172.24(7) . . ?
N9 Co1 N21 88.59(8) . . ?
N22 Co1 N21 83.91(8) . . ?
N19 Co1 N21 100.00(7) . . ?
N18 Co1 N20 89.92(8) . . ?
N9 Co1 N20 172.89(7) . . ?
N22 Co1 N20 98.88(7) . . ?
N19 Co1 N20 84.43(7) . . ?
N21 Co1 N20 89.28(8) . . ?
C12 Fe1 C10 88.41(10) . . ?
C12 Fe1 C11 86.89(10) . . ?
C10 Fe1 C11 89.71(11) . . ?
C12 Fe1 N4 88.98(7) . . ?
C10 Fe1 N4 177.38(7) . . ?
C11 Fe1 N4 89.85(7) . . ?
C12 Fe1 N6 177.08(7) . . ?
C10 Fe1 N6 93.19(7) . . ?
C11 Fe1 N6 95.56(7) . . ?
N4 Fe1 N6 89.42(8) . . ?
C12 Fe1 N2 90.40(6) . . ?
C10 Fe1 N2 91.18(8) . . ?
C11 Fe1 N2 177.12(7) . . ?
N4 Fe1 N2 89.13(8) . . ?
N6 Fe1 N2 87.12(8) . . ?
C24 Fe2 C23 89.09(10) . . ?
C24 Fe2 C22 88.05(9) . . ?
C23 Fe2 C22 88.21(9) . . ?
C24 Fe2 N13 89.36(6) . . ?
C23 Fe2 N13 92.98(6) . . ?
C22 Fe2 N13 177.14(6) . . ?
C24 Fe2 N11 176.80(6) . . ?
C23 Fe2 N11 92.70(7) . . ?
C22 Fe2 N11 94.65(7) . . ?
N13 Fe2 N11 87.90(8) . . ?
C24 Fe2 N15 88.72(7) . . ?
C23 Fe2 N15 177.58(6) . . ?
C22 Fe2 N15 90.69(6) . . ?
N13 Fe2 N15 88.03(8) . . ?
N11 Fe2 N15 89.53(8) . . ?
C1 N1 N2 109.11(17) . . ?
C1 N1 B1 134.32(16) . . ?
N2 N1 B1 116.57(15) . . ?
C3 N2 N1 106.41(15) . . ?
C3 N2 Fe1 133.78(14) . . ?
N1 N2 Fe1 119.67(15) . . ?
C4 N3 N4 110.74(15) . . ?
C4 N3 B1 133.90(15) . . ?
N4 N3 B1 115.14(14) . . ?
C6 N4 N3 104.75(14) . . ?
C6 N4 Fe1 134.20(13) . . ?
N3 N4 Fe1 120.85(13) . . ?
C7 N5 N6 109.94(15) . . ?
C7 N5 B1 132.56(16) . . ?
N6 N5 B1 117.50(15) . . ?
C9 N6 N5 106.88(16) . . ?
C9 N6 Fe1 133.51(13) . . ?
N5 N6 Fe1 119.61(14) . . ?
C12 N9 Co1 156.92(14) . . ?
C13 N10 N11 111.01(15) . . ?
C13 N10 B2 129.70(16) . . ?
N11 N10 B2 119.26(16) . . ?
C15 N11 N10 108.32(16) . . ?
C15 N11 Fe2 132.58(13) . . ?
N10 N11 Fe2 119.09(14) . . ?
C16 N12 N13 108.50(17) . . ?
C16 N12 B2 134.35(16) . . ?
N13 N12 B2 117.13(15) . . ?
N12 N13 C18 107.34(15) . . ?
N12 N13 Fe2 120.63(15) . . ?
C18 N13 Fe2 131.99(13) . . ?
N15 N14 C19 108.28(14) . . ?
N15 N14 B2 120.12(13) . . ?
C19 N14 B2 131.37(16) . . ?
C21 N15 N14 108.07(13) . . ?
C21 N15 Fe2 133.61(11) . . ?
N14 N15 Fe2 118.25(13) . . ?
C24 N18 Co1 157.83(14) . . ?
C29 N19 C25 119.56(15) . . ?
C29 N19 Co1 123.84(11) . . ?
C25 N19 Co1 115.81(11) . . ?
C34 N20 C30 118.99(15) . . ?
C34 N20 Co1 121.41(12) . . ?
C30 N20 Co1 119.52(11) . . ?
C43 N21 C47 117.30(14) . . ?
C43 N21 Co1 119.84(11) . . ?
C47 N21 Co1 122.86(12) . . ?
C48 N22 C52 117.75(15) . . ?
C48 N22 Co1 118.33(11) . . ?
C52 N22 Co1 123.82(11) . . ?
C39 O1 C40 114.85(15) . . ?
C41 O3 C42 104.17(15) . . ?
C57 O6 C58 119.74(15) . . ?
C59 O8 C60 114.14(14) . . ?
H1X O1W H1Y 109.5 . . ?
H2X O2W H2Y 109.5 . . ?
H3X O3W H3Y 109.5 . . ?
H4X O4W H4Y 113.3 . . ?
H5X O5W H5Y 109.5 . . ?
H6X O6W H6Y 109.5 . . ?
H7X O7W H7Y 109.5 . . ?
H8X O8W H8Y 109.5 . . ?
H9X O9W H9Y 109.5 . . ?
H10X O10W H10Y 109.5 . . ?
H11X O11W H11Y 109.8 . . ?
H12X O12W H12Y 109.5 . . ?
H13X O13W H13Y 109.5 . . ?
H14X O14W H14Y 109.5 . . ?
C38 S1 C36 94.61(11) . . ?
C36 S2 C37 96.94(12) . . ?
C56 S3 C54 96.45(11) . . ?
C55 S4 C54 96.36(11) . . ?
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
B1 N5 1.474(3) . ?
B1 N1 1.533(3) . ?
B1 N3 1.561(3) . ?
B1 H1A 0.9800 . ?
B2 N14 1.525(3) . ?
B2 N12 1.552(3) . ?
B2 N10 1.559(3) . ?
B2 H2A 0.9800 . ?
C1 N1 1.336(2) . ?
C1 C2 1.366(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.381(3) . ?
C2 H2 0.9300 . ?
C3 N2 1.359(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.284(3) . ?
C4 N3 1.339(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.421(3) . ?
C5 H5 0.9300 . ?
C6 N4 1.373(2) . ?
C6 H6 0.9300 . ?
C7 N5 1.357(2) . ?
C7 C8 1.419(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.411(3) . ?
C8 H8 0.9300 . ?
C9 N6 1.350(2) . ?
C9 H9 0.9300 . ?
C10 N7 1.146(2) . ?
C10 Fe1 1.906(2) . ?
C11 N8 1.120(2) . ?
C11 Fe1 1.922(2) . ?
C12 N9 1.142(2) . ?
C12 Fe1 1.899(2) . ?
C13 N10 1.344(2) . ?
C13 C14 1.346(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.415(4) . ?
C14 H14 0.9300 . ?
C15 N11 1.336(2) . ?
C15 H15 0.9300 . ?
C16 N12 1.287(2) . ?
C16 C17 1.348(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.392(3) . ?
C17 H17 0.9300 . ?
C18 N13 1.369(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(4) . ?
C19 N14 1.379(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.378(3) . ?
C20 H20 0.9300 . ?
C21 N15 1.357(2) . ?
C21 H21 0.9300 . ?
C22 N16 1.141(2) . ?
C22 Fe2 1.930(2) . ?
C23 N17 1.1237(19) . ?
C23 Fe2 1.9216(19) . ?
C24 N18 1.167(2) . ?
C24 Fe2 1.874(2) . ?
C25 N19 1.381(2) . ?
C25 C26 1.455(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.310(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.362(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.387(3) . ?
C28 H28 0.9300 . ?
C29 N19 1.325(2) . ?
C29 C35 1.479(3) . ?
C30 N20 1.347(2) . ?
C30 C31 1.384(3) . ?
C30 H30 0.9300 . ?
C31 C32 1.395(3) . ?
C31 H31 0.9300 . ?
C32 C33 1.423(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.369(3) . ?
C33 H33 0.9300 . ?
C34 N20 1.336(2) . ?
C34 C35 1.506(3) . ?
C35 C36 1.362(3) . ?
C36 S2 1.722(2) . ?
C36 S1 1.746(2) . ?
C37 C38 1.395(3) . ?
C37 C41 1.480(3) . ?
C37 S2 1.740(2) . ?
C38 C39 1.496(3) . ?
C38 S1 1.706(2) . ?
C39 O2 1.251(2) . ?
C39 O1 1.261(3) . ?
C40 O1 1.430(2) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 O4 1.126(2) . ?
C41 O3 1.344(3) . ?
C42 O3 1.584(2) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 N21 1.341(2) . ?
C43 C44 1.385(3) . ?
C43 H43 0.9300 . ?
C44 C45 1.361(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.347(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.394(3) . ?
C46 H46 0.9300 . ?
C47 N21 1.374(2) . ?
C47 C53 1.486(3) . ?
C48 N22 1.343(2) . ?
C48 C49 1.385(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.403(3) . ?
C49 H49 0.9300 . ?
C50 C51 1.390(3) . ?
C50 H50 0.9300 . ?
C51 C52 1.401(4) . ?
C51 H51 0.9300 . ?
C52 N22 1.344(2) . ?
C52 C53 1.467(3) . ?
C53 C54 1.331(3) . ?
C54 S4 1.755(3) . ?
C54 S3 1.778(2) . ?
C55 C56 1.359(3) . ?
C55 C57 1.483(3) . ?
C55 S4 1.726(2) . ?
C56 C59 1.498(3) . ?
C56 S3 1.744(2) . ?
C57 O5 1.222(3) . ?
C57 O6 1.256(3) . ?
C58 O6 1.547(2) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 O7 1.230(2) . ?
C59 O8 1.235(2) . ?
C60 O8 1.479(2) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
Co1 N18 2.0743(19) . ?
Co1 N9 2.0795(18) . ?
Co1 N22 2.1562(19) . ?
Co1 N19 2.1639(18) . ?
Co1 N21 2.1642(19) . ?
Co1 N20 2.1747(19) . ?
Fe1 N4 1.9462(19) . ?
Fe1 N6 1.965(2) . ?
Fe1 N2 1.9654(19) . ?
Fe2 N13 1.9766(18) . ?
Fe2 N11 1.984(2) . ?
Fe2 N15 1.9948(16) . ?
N1 N2 1.387(3) . ?
N3 N4 1.396(3) . ?
N5 N6 1.389(3) . ?
N10 N11 1.350(3) . ?
N12 N13 1.368(3) . ?
N14 N15 1.359(2) . ?
O1W H1X 0.8499 . ?
O1W H1Y 0.8501 . ?
O2W H2X 0.8501 . ?
O2W H2Y 0.8501 . ?
O3W H3X 0.8501 . ?
O3W H3Y 0.8500 . ?
O4W H4X 0.8499 . ?
O4W H4Y 0.8500 . ?
O5W H5X 0.8500 . ?
O5W H5Y 0.8500 . ?
O6W H6X 0.8498 . ?
O6W H6Y 0.8501 . ?
O7W H7X 0.8500 . ?
O7W H7Y 0.8500 . ?
O8W H8X 0.8500 . ?
O8W H8Y 0.8499 . ?
O9W H9X 0.8500 . ?
O9W H9Y 0.8499 . ?
O10W H10X 0.8500 . ?
O10W H10Y 0.8501 . ?
O11W H11X 0.8501 . ?
O11W H11Y 0.8501 . ?
O12W H12X 0.8500 . ?
O12W H12Y 0.8500 . ?
O13W H13X 0.8499 . ?
O13W H13Y 0.8497 . ?
O14W H14X 0.8501 . ?
O14W H14Y 0.8499 . ?
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
N1 C1 C2 C3 0.0(2) . . . . ?
C1 C2 C3 N2 -0.8(2) . . . . ?
N3 C4 C5 C6 -0.3(3) . . . . ?
C4 C5 C6 N4 0.3(3) . . . . ?
N5 C7 C8 C9 4.5(3) . . . . ?
C7 C8 C9 N6 -3.6(3) . . . . ?
N10 C13 C14 C15 1.5(3) . . . . ?
C13 C14 C15 N11 -1.0(3) . . . . ?
N12 C16 C17 C18 2.2(3) . . . . ?
C16 C17 C18 N13 -2.4(2) . . . . ?
N14 C19 C20 C21 -1.6(3) . . . . ?
C19 C20 C21 N15 1.8(3) . . . . ?
N19 C25 C26 C27 2.0(4) . . . . ?
C25 C26 C27 C28 1.1(4) . . . . ?
C26 C27 C28 C29 -2.8(4) . . . . ?
C27 C28 C29 N19 1.4(4) . . . . ?
C27 C28 C29 C35 -177.9(2) . . . . ?
N20 C30 C31 C32 -0.7(4) . . . . ?
C30 C31 C32 C33 -1.6(4) . . . . ?
C31 C32 C33 C34 3.1(4) . . . . ?
C32 C33 C34 N20 -2.3(4) . . . . ?
C32 C33 C34 C35 -178.2(2) . . . . ?
N19 C29 C35 C36 -118.2(3) . . . . ?
C28 C29 C35 C36 61.1(4) . . . . ?
N19 C29 C35 C34 62.8(3) . . . . ?
C28 C29 C35 C34 -117.9(3) . . . . ?
N20 C34 C35 C36 127.9(2) . . . . ?
C33 C34 C35 C36 -56.1(4) . . . . ?
N20 C34 C35 C29 -53.1(3) . . . . ?
C33 C34 C35 C29 123.0(3) . . . . ?
C29 C35 C36 S2 1.0(4) . . . . ?
C34 C35 C36 S2 -179.98(19) . . . . ?
C29 C35 C36 S1 175.50(19) . . . . ?
C34 C35 C36 S1 -5.5(4) . . . . ?
C41 C37 C38 C39 2.9(4) . . . . ?
S2 C37 C38 C39 -178.33(19) . . . . ?
C41 C37 C38 S1 179.8(2) . . . . ?
S2 C37 C38 S1 -1.4(3) . . . . ?
C37 C38 C39 O2 -22.8(4) . . . . ?
S1 C38 C39 O2 160.20(18) . . . . ?
C37 C38 C39 O1 160.1(2) . . . . ?
S1 C38 C39 O1 -16.9(3) . . . . ?
C38 C37 C41 O4 128.0(3) . . . . ?
S2 C37 C41 O4 -50.8(3) . . . . ?
C38 C37 C41 O3 -51.4(3) . . . . ?
S2 C37 C41 O3 129.85(16) . . . . ?
N21 C43 C44 C45 1.2(4) . . . . ?
C43 C44 C45 C46 -1.6(4) . . . . ?
C44 C45 C46 C47 0.7(4) . . . . ?
C45 C46 C47 N21 0.5(4) . . . . ?
C45 C46 C47 C53 -176.0(2) . . . . ?
N22 C48 C49 C50 -3.9(4) . . . . ?
C48 C49 C50 C51 5.7(4) . . . . ?
C49 C50 C51 C52 -6.9(4) . . . . ?
C50 C51 C52 N22 6.4(4) . . . . ?
C50 C51 C52 C53 -178.7(2) . . . . ?
N22 C52 C53 C54 -124.5(3) . . . . ?
C51 C52 C53 C54 60.3(4) . . . . ?
N22 C52 C53 C47 58.1(3) . . . . ?
C51 C52 C53 C47 -117.1(3) . . . . ?
N21 C47 C53 C54 129.1(2) . . . . ?
C46 C47 C53 C54 -54.2(4) . . . . ?
N21 C47 C53 C52 -53.4(3) . . . . ?
C46 C47 C53 C52 123.2(3) . . . . ?
C52 C53 C54 S4 178.7(2) . . . . ?
C47 C53 C54 S4 -3.9(4) . . . . ?
C52 C53 C54 S3 2.4(4) . . . . ?
C47 C53 C54 S3 179.78(19) . . . . ?
C57 C55 C56 C59 2.0(4) . . . . ?
S4 C55 C56 C59 -174.69(19) . . . . ?
C57 C55 C56 S3 177.4(2) . . . . ?
S4 C55 C56 S3 0.7(3) . . . . ?
C56 C55 C57 O5 -122.3(3) . . . . ?
S4 C55 C57 O5 54.5(3) . . . . ?
C56 C55 C57 O6 69.1(3) . . . . ?
S4 C55 C57 O6 -114.15(19) . . . . ?
C55 C56 C59 O7 17.9(4) . . . . ?
S3 C56 C59 O7 -157.38(17) . . . . ?
C55 C56 C59 O8 -162.7(2) . . . . ?
S3 C56 C59 O8 22.0(3) . . . . ?
N9 C12 Fe1 C10 147.8(19) . . . . ?
N9 C12 Fe1 C11 -122.4(19) . . . . ?
N9 C12 Fe1 N4 -32.5(19) . . . . ?
N9 C12 Fe1 N6 24(3) . . . . ?
N9 C12 Fe1 N2 56.6(19) . . . . ?
N7 C10 Fe1 C12 -34(16) . . . . ?
N7 C10 Fe1 C11 -121(16) . . . . ?
N7 C10 Fe1 N4 -41(17) . . . . ?
N7 C10 Fe1 N6 143(16) . . . . ?
N7 C10 Fe1 N2 56(16) . . . . ?
N8 C11 Fe1 C12 -1(20) . . . . ?
N8 C11 Fe1 C10 87(20) . . . . ?
N8 C11 Fe1 N4 -90(20) . . . . ?
N8 C11 Fe1 N6 -180(100) . . . . ?
N8 C11 Fe1 N2 -21(21) . . . . ?
N18 C24 Fe2 C23 141.0(15) . . . . ?
N18 C24 Fe2 C22 -130.7(15) . . . . ?
N18 C24 Fe2 N13 48.1(15) . . . . ?
N18 C24 Fe2 N11 17(3) . . . . ?
N18 C24 Fe2 N15 -40.0(15) . . . . ?
N17 C23 Fe2 C24 -29(3) . . . . ?
N17 C23 Fe2 C22 -117(3) . . . . ?
N17 C23 Fe2 N13 61(3) . . . . ?
N17 C23 Fe2 N11 149(3) . . . . ?
N17 C23 Fe2 N15 -54(4) . . . . ?
N16 C22 Fe2 C24 10(2) . . . . ?
N16 C22 Fe2 C23 99(2) . . . . ?
N16 C22 Fe2 N13 -15(4) . . . . ?
N16 C22 Fe2 N11 -168(2) . . . . ?
N16 C22 Fe2 N15 -78(2) . . . . ?
C2 C1 N1 N2 0.8(2) . . . . ?
C2 C1 N1 B1 -179.26(18) . . . . ?
N5 B1 N1 C1 124.33(19) . . . . ?
N3 B1 N1 C1 -117.01(19) . . . . ?
N5 B1 N1 N2 -55.69(19) . . . . ?
N3 B1 N1 N2 62.97(17) . . . . ?
C2 C3 N2 N1 1.23(18) . . . . ?
C2 C3 N2 Fe1 -174.42(13) . . . . ?
C1 N1 N2 C3 -1.23(19) . . . . ?
B1 N1 N2 C3 178.78(15) . . . . ?
C1 N1 N2 Fe1 175.15(10) . . . . ?
B1 N1 N2 Fe1 -4.8(2) . . . . ?
C12 Fe1 N2 C3 44.13(16) . . . . ?
C10 Fe1 N2 C3 -44.30(16) . . . . ?
C11 Fe1 N2 C3 63.9(16) . . . . ?
N4 Fe1 N2 C3 133.10(17) . . . . ?
N6 Fe1 N2 C3 -137.43(17) . . . . ?
C12 Fe1 N2 N1 -131.07(15) . . . . ?
C10 Fe1 N2 N1 140.51(15) . . . . ?
C11 Fe1 N2 N1 -111.3(16) . . . . ?
N4 Fe1 N2 N1 -42.09(16) . . . . ?
N6 Fe1 N2 N1 47.38(16) . . . . ?
C5 C4 N3 N4 0.1(2) . . . . ?
C5 C4 N3 B1 -174.01(19) . . . . ?
N5 B1 N3 C4 -127.2(2) . . . . ?
N1 B1 N3 C4 113.9(2) . . . . ?
N5 B1 N3 N4 58.8(2) . . . . ?
N1 B1 N3 N4 -60.02(18) . . . . ?
C5 C6 N4 N3 -0.16(19) . . . . ?
C5 C6 N4 Fe1 174.38(13) . . . . ?
C4 N3 N4 C6 0.0(2) . . . . ?
B1 N3 N4 C6 175.37(16) . . . . ?
C4 N3 N4 Fe1 -175.43(11) . . . . ?
B1 N3 N4 Fe1 -0.1(2) . . . . ?
C12 Fe1 N4 C6 -38.89(17) . . . . ?
C10 Fe1 N4 C6 -32.4(17) . . . . ?
C11 Fe1 N4 C6 48.00(17) . . . . ?
N6 Fe1 N4 C6 143.55(18) . . . . ?
N2 Fe1 N4 C6 -129.31(18) . . . . ?
C12 Fe1 N4 N3 134.96(16) . . . . ?
C10 Fe1 N4 N3 141.4(17) . . . . ?
C11 Fe1 N4 N3 -138.15(16) . . . . ?
N6 Fe1 N4 N3 -42.59(17) . . . . ?
N2 Fe1 N4 N3 44.54(17) . . . . ?
C8 C7 N5 N6 -3.9(2) . . . . ?
C8 C7 N5 B1 175.0(2) . . . . ?
N1 B1 N5 C7 -121.6(2) . . . . ?
N3 B1 N5 C7 121.5(2) . . . . ?
N1 B1 N5 N6 57.3(2) . . . . ?
N3 B1 N5 N6 -59.7(2) . . . . ?
C8 C9 N6 N5 1.4(2) . . . . ?
C8 C9 N6 Fe1 -177.78(13) . . . . ?
C7 N5 N6 C9 1.6(2) . . . . ?
B1 N5 N6 C9 -177.44(17) . . . . ?
C7 N5 N6 Fe1 -179.08(11) . . . . ?
B1 N5 N6 Fe1 1.8(2) . . . . ?
C12 Fe1 N6 C9 164.8(13) . . . . ?
C10 Fe1 N6 C9 41.53(18) . . . . ?
C11 Fe1 N6 C9 -48.49(18) . . . . ?
N4 Fe1 N6 C9 -138.29(18) . . . . ?
N2 Fe1 N6 C9 132.56(19) . . . . ?
C12 Fe1 N6 N5 -14.3(14) . . . . ?
C10 Fe1 N6 N5 -137.53(16) . . . . ?
C11 Fe1 N6 N5 132.45(16) . . . . ?
N4 Fe1 N6 N5 42.66(17) . . . . ?
N2 Fe1 N6 N5 -46.50(17) . . . . ?
Fe1 C12 N9 Co1 -6(2) . . . . ?
N18 Co1 N9 C12 179.5(4) . . . . ?
N22 Co1 N9 C12 91.0(4) . . . . ?
N19 Co1 N9 C12 -93.0(4) . . . . ?
N21 Co1 N9 C12 7.1(4) . . . . ?
N20 Co1 N9 C12 -65.6(8) . . . . ?
C14 C13 N10 N11 -1.5(2) . . . . ?
C14 C13 N10 B2 176.35(19) . . . . ?
N14 B2 N10 C13 124.04(18) . . . . ?
N12 B2 N10 C13 -121.46(19) . . . . ?
N14 B2 N10 N11 -58.3(2) . . . . ?
N12 B2 N10 N11 56.21(19) . . . . ?
C14 C15 N11 N10 0.07(19) . . . . ?
C14 C15 N11 Fe2 -179.03(13) . . . . ?
C13 N10 N11 C15 0.9(2) . . . . ?
B2 N10 N11 C15 -177.20(16) . . . . ?
C13 N10 N11 Fe2 -179.87(11) . . . . ?
B2 N10 N11 Fe2 2.0(2) . . . . ?
C24 Fe2 N11 C15 164.3(13) . . . . ?
C23 Fe2 N11 C15 40.29(16) . . . . ?
C22 Fe2 N11 C15 -48.13(17) . . . . ?
N13 Fe2 N11 C15 133.17(17) . . . . ?
N15 Fe2 N11 C15 -138.78(17) . . . . ?
C24 Fe2 N11 N10 -14.7(13) . . . . ?
C23 Fe2 N11 N10 -138.73(15) . . . . ?
C22 Fe2 N11 N10 132.85(15) . . . . ?
N13 Fe2 N11 N10 -45.85(16) . . . . ?
N15 Fe2 N11 N10 42.20(16) . . . . ?
C17 C16 N12 N13 -1.2(2) . . . . ?
C17 C16 N12 B2 177.14(18) . . . . ?
N14 B2 N12 C16 -120.2(2) . . . . ?
N10 B2 N12 C16 125.78(19) . . . . ?
N14 B2 N12 N13 58.00(17) . . . . ?
N10 B2 N12 N13 -56.02(18) . . . . ?
C16 N12 N13 C18 -0.40(19) . . . . ?
B2 N12 N13 C18 -179.04(14) . . . . ?
C16 N12 N13 Fe2 177.42(11) . . . . ?
B2 N12 N13 Fe2 -1.2(2) . . . . ?
C17 C18 N13 N12 1.72(17) . . . . ?
C17 C18 N13 Fe2 -175.75(12) . . . . ?
C24 Fe2 N13 N12 -132.53(15) . . . . ?
C23 Fe2 N13 N12 138.42(15) . . . . ?
C22 Fe2 N13 N12 -107.2(14) . . . . ?
N11 Fe2 N13 N12 45.81(16) . . . . ?
N15 Fe2 N13 N12 -43.79(16) . . . . ?
C24 Fe2 N13 C18 44.66(15) . . . . ?
C23 Fe2 N13 C18 -44.39(15) . . . . ?
C22 Fe2 N13 C18 69.9(14) . . . . ?
N11 Fe2 N13 C18 -136.99(16) . . . . ?
N15 Fe2 N13 C18 133.41(16) . . . . ?
C20 C19 N14 N15 0.8(2) . . . . ?
C20 C19 N14 B2 -173.5(2) . . . . ?
N12 B2 N14 N15 -56.56(19) . . . . ?
N10 B2 N14 N15 58.0(2) . . . . ?
N12 B2 N14 C19 117.2(2) . . . . ?
N10 B2 N14 C19 -128.19(19) . . . . ?
C20 C21 N15 N14 -1.4(2) . . . . ?
C20 C21 N15 Fe2 175.48(12) . . . . ?
C19 N14 N15 C21 0.36(19) . . . . ?
B2 N14 N15 C21 175.44(16) . . . . ?
C19 N14 N15 Fe2 -177.06(12) . . . . ?
B2 N14 N15 Fe2 -2.0(2) . . . . ?
C24 Fe2 N15 C21 -41.81(16) . . . . ?
C23 Fe2 N15 C21 -16.6(16) . . . . ?
C22 Fe2 N15 C21 46.23(16) . . . . ?
N13 Fe2 N15 C21 -131.21(17) . . . . ?
N11 Fe2 N15 C21 140.87(17) . . . . ?
C24 Fe2 N15 N14 134.80(15) . . . . ?
C23 Fe2 N15 N14 160.0(16) . . . . ?
C22 Fe2 N15 N14 -137.16(15) . . . . ?
N13 Fe2 N15 N14 45.40(16) . . . . ?
N11 Fe2 N15 N14 -42.52(16) . . . . ?
Fe2 C24 N18 Co1 2.0(17) . . . . ?
N9 Co1 N18 C24 -178.5(4) . . . . ?
N22 Co1 N18 C24 -91.0(4) . . . . ?
N19 Co1 N18 C24 92.4(4) . . . . ?
N21 Co1 N18 C24 -76.1(7) . . . . ?
N20 Co1 N18 C24 7.9(4) . . . . ?
C28 C29 N19 C25 1.8(3) . . . . ?
C35 C29 N19 C25 -178.88(19) . . . . ?
C28 C29 N19 Co1 171.18(17) . . . . ?
C35 C29 N19 Co1 -9.5(3) . . . . ?
C26 C25 N19 C29 -3.4(3) . . . . ?
C26 C25 N19 Co1 -173.63(16) . . . . ?
N18 Co1 N19 C29 -121.45(16) . . . . ?
N9 Co1 N19 C29 145.42(16) . . . . ?
N22 Co1 N19 C29 -162.5(8) . . . . ?
N21 Co1 N19 C29 56.98(16) . . . . ?
N20 Co1 N19 C29 -31.30(15) . . . . ?
N18 Co1 N19 C25 48.28(13) . . . . ?
N9 Co1 N19 C25 -44.85(13) . . . . ?
N22 Co1 N19 C25 7.2(10) . . . . ?
N21 Co1 N19 C25 -133.29(13) . . . . ?
N20 Co1 N19 C25 138.43(14) . . . . ?
C33 C34 N20 C30 -0.1(3) . . . . ?
C35 C34 N20 C30 175.9(2) . . . . ?
C33 C34 N20 Co1 176.67(19) . . . . ?
C35 C34 N20 Co1 -7.4(3) . . . . ?
C31 C30 N20 C34 1.6(3) . . . . ?
C31 C30 N20 Co1 -175.19(18) . . . . ?
N18 Co1 N20 C34 127.25(14) . . . . ?
N9 Co1 N20 C34 12.1(7) . . . . ?
N22 Co1 N20 C34 -144.20(14) . . . . ?
N19 Co1 N20 C34 39.65(14) . . . . ?
N21 Co1 N20 C34 -60.47(14) . . . . ?
N18 Co1 N20 C30 -56.03(14) . . . . ?
N9 Co1 N20 C30 -171.2(5) . . . . ?
N22 Co1 N20 C30 32.52(14) . . . . ?
N19 Co1 N20 C30 -143.63(14) . . . . ?
N21 Co1 N20 C30 116.25(14) . . . . ?
C44 C43 N21 C47 0.0(3) . . . . ?
C44 C43 N21 Co1 -179.80(18) . . . . ?
C46 C47 N21 C43 -0.9(3) . . . . ?
C53 C47 N21 C43 175.89(19) . . . . ?
C46 C47 N21 Co1 178.90(16) . . . . ?
C53 C47 N21 Co1 -4.4(2) . . . . ?
N18 Co1 N21 C43 -157.3(5) . . . . ?
N9 Co1 N21 C43 -54.59(14) . . . . ?
N22 Co1 N21 C43 -142.36(14) . . . . ?
N19 Co1 N21 C43 34.41(15) . . . . ?
N20 Co1 N21 C43 118.63(14) . . . . ?
N18 Co1 N21 C47 23.0(7) . . . . ?
N9 Co1 N21 C47 125.66(14) . . . . ?
N22 Co1 N21 C47 37.88(14) . . . . ?
N19 Co1 N21 C47 -145.35(14) . . . . ?
N20 Co1 N21 C47 -61.13(14) . . . . ?
C49 C48 N22 C52 3.3(3) . . . . ?
C49 C48 N22 Co1 -173.37(19) . . . . ?
C51 C52 N22 C48 -4.5(3) . . . . ?
C53 C52 N22 C48 -179.5(2) . . . . ?
C51 C52 N22 Co1 171.94(18) . . . . ?
C53 C52 N22 Co1 -3.0(3) . . . . ?
N18 Co1 N22 C48 -40.05(14) . . . . ?
N9 Co1 N22 C48 53.11(14) . . . . ?
N19 Co1 N22 C48 1.0(10) . . . . ?
N21 Co1 N22 C48 141.95(14) . . . . ?
N20 Co1 N22 C48 -129.74(14) . . . . ?
N18 Co1 N22 C52 143.53(15) . . . . ?
N9 Co1 N22 C52 -123.31(15) . . . . ?
N19 Co1 N22 C52 -175.4(8) . . . . ?
N21 Co1 N22 C52 -34.48(15) . . . . ?
N20 Co1 N22 C52 53.84(16) . . . . ?
O2 C39 O1 C40 -3.3(3) . . . . ?
C38 C39 O1 C40 173.6(2) . . . . ?
O4 C41 O3 C42 1.5(3) . . . . ?
C37 C41 O3 C42 -179.24(17) . . . . ?
O5 C57 O6 C58 13.6(3) . . . . ?
C55 C57 O6 C58 -178.03(17) . . . . ?
O7 C59 O8 C60 -1.2(3) . . . . ?
C56 C59 O8 C60 179.43(18) . . . . ?
C37 C38 S1 C36 -4.4(2) . . . . ?
C39 C38 S1 C36 172.82(18) . . . . ?
C35 C36 S1 C38 -166.1(2) . . . . ?
S2 C36 S1 C38 8.78(15) . . . . ?
C35 C36 S2 C37 165.3(2) . . . . ?
S1 C36 S2 C37 -9.59(15) . . . . ?
C38 C37 S2 C36 6.5(2) . . . . ?
C41 C37 S2 C36 -174.40(18) . . . . ?
C55 C56 S3 C54 6.1(2) . . . . ?
C59 C56 S3 C54 -178.23(19) . . . . ?
C53 C54 S3 C56 166.2(2) . . . . ?
S4 C54 S3 C56 -10.47(16) . . . . ?
C56 C55 S4 C54 -7.2(2) . . . . ?
C57 C55 S4 C54 175.74(19) . . . . ?
C53 C54 S4 C55 -165.9(3) . . . . ?
S3 C54 S4 C55 10.73(16) . . . . ?
