#------------------------------------------------------------------------------
#$Date: 2019-11-25 08:50:10 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240559 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/99/4129926.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_4129926
loop_
_publ_author_name
'Chorazy, Szymon'
'Stanek, Jan J.'
'Nogaś, Wojciech'
'Majcher, Anna M.'
'Rams, Michał'
'Kozieł, Marcin'
'Juszyńska-Gałązka, Ewa'
'Nakabayashi, Koji'
'Ohkoshi, Shin-ichi'
'Sieklucka, Barbara'
'Podgajny, Robert'
_publ_section_title
;
 Tuning of Charge Transfer Assisted Phase Transition and Slow Magnetic
 Relaxation Functionalities in {Fe(9-x)Co(x)[W(CN)8]6} (x = 0-9) Molecular
 Solid Solution.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1635
_journal_page_last               1646
_journal_paper_doi               10.1021/jacs.5b11924
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C84 H60 Co3 Fe6 N48 O36 W6'
_chemical_formula_sum            'C84 H60 Co3 Fe6 N48 O36 W6'
_chemical_formula_weight         3932.79
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-05-13T23:02:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.1560(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.9856(5)
_cell_length_b                   19.2823(3)
_cell_length_c                   32.5854(6)
_cell_measurement_reflns_used    80144
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.471
_cell_measurement_theta_min      3.177
_cell_measurement_wavelength     0.71075
_cell_volume                     16617.5(5)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            80144
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_min         3.177
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.999
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6836
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7476
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.121
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     771
_refine_ls_number_reflns         18983
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0358P)²+122.0138P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.089
_refine_ls_wR_factor_ref         0.0949
_reflns_Friedel_coverage         0
_reflns_number_gt                15603
_reflns_number_total             18983
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b11924_si_002.cif
_cod_data_source_block           Co3Fe6W6_HT
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4129926
_shelx_estimated_absorpt_t_min   0.435
_shelx_estimated_absorpt_t_max   0.635
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.41822(2) 0.83542(2) 0.11900(2) 0.03070(6) Uani 1 1 d . . . . .
W2 W 0.67685(2) 0.65895(2) 0.23461(2) 0.02704(6) Uani 1 1 d . . . . .
W3 W 0.43967(2) 0.44661(2) 0.12466(2) 0.02852(6) Uani 1 1 d . . . . .
Co1 Co 0.5 0.64671(5) 0.25 0.02037(18) Uani 1 2 d S T P . .
Co2 Co 0.60550(3) 0.91816(4) 0.23200(3) 0.03483(17) Uani 0.5 1 d . . P . .
Fe2 Fe 0.60550(3) 0.91816(4) 0.23200(3) 0.03483(17) Uani 0.5 1 d . . P . .
Fe5 Fe 0.28413(3) 0.62544(4) 0.09022(3) 0.03404(17) Uani 1 1 d . . . . .
Fe3 Fe 0.62888(3) 0.38974(4) 0.24665(2) 0.02982(16) Uani 1 1 d . . . . .
Fe4 Fe 0.52649(3) 0.65354(4) 0.06772(3) 0.03691(18) Uani 0.5 1 d . . P . .
Co4 Co 0.52649(3) 0.65354(4) 0.06772(3) 0.03691(18) Uani 0.5 1 d . . P . .
C11 C 0.45226(18) 0.7587(3) 0.17153(16) 0.0272(10) Uani 1 1 d . . . . .
N11 N 0.47132(16) 0.7204(2) 0.19934(15) 0.0317(10) Uani 1 1 d . . . . .
C12 C 0.4084(2) 0.8742(3) 0.1770(2) 0.0380(13) Uani 1 1 d . . . . .
N12 N 0.40468(19) 0.8931(3) 0.20897(18) 0.0453(12) Uani 1 1 d . . . . .
C13 C 0.4928(2) 0.8699(3) 0.16341(19) 0.0348(12) Uani 1 1 d . . . . .
N13 N 0.53171(18) 0.8884(3) 0.18747(17) 0.0408(11) Uani 1 1 d . . . . .
C14 C 0.4637(2) 0.7700(3) 0.09700(17) 0.0375(13) Uani 1 1 d . . . . .
N14 N 0.4871(2) 0.7312(3) 0.08583(16) 0.0430(12) Uani 1 1 d . . . . .
C15 C 0.3631(2) 0.7547(3) 0.10822(18) 0.0394(13) Uani 1 1 d . . . . .
N15 N 0.33344(18) 0.7117(3) 0.10141(17) 0.0486(13) Uani 1 1 d . . . . .
C16 C 0.3475(3) 0.8922(5) 0.0961(3) 0.073(2) Uani 1 1 d . U . . .
N16 N 0.3091(4) 0.9197(6) 0.0833(3) 0.143(4) Uani 1 1 d . U . . .
C17 C 0.3806(2) 0.8263(3) 0.0462(2) 0.0446(14) Uani 1 1 d . . . . .
N17 N 0.3598(2) 0.8199(4) 0.00858(19) 0.0640(17) Uani 1 1 d . . . . .
C18 C 0.4352(4) 0.9303(4) 0.0950(3) 0.086(3) Uani 1 1 d . U . . .
N18 N 0.4441(5) 0.9815(5) 0.0824(3) 0.161(5) Uani 1 1 d . U . . .
C21 C 0.60656(19) 0.6538(3) 0.24267(17) 0.0285(10) Uani 1 1 d . U . . .
N21 N 0.56945(16) 0.6494(2) 0.24618(15) 0.0306(9) Uani 1 1 d . U . . .
C22 C 0.6485(2) 0.7633(3) 0.23103(18) 0.0348(12) Uani 1 1 d . U . . .
N22 N 0.63407(18) 0.8181(3) 0.22985(18) 0.0433(12) Uani 1 1 d . . . . .
C23 C 0.6560(2) 0.5506(3) 0.23423(18) 0.0334(12) Uani 1 1 d . . . . .
N23 N 0.64582(18) 0.4941(3) 0.23666(17) 0.0385(11) Uani 1 1 d . . . . .
C24 C 0.6187(2) 0.6485(3) 0.16761(19) 0.0361(12) Uani 1 1 d . U . . .
N24 N 0.5861(2) 0.6473(3) 0.13217(17) 0.0434(12) Uani 1 1 d . . . . .
C25 C 0.69786(19) 0.6381(3) 0.30496(19) 0.0340(12) Uani 1 1 d . . . . .
N25 N 0.70682(18) 0.6291(3) 0.34187(16) 0.0423(12) Uani 1 1 d . . . . .
C26 C 0.7400(3) 0.5964(3) 0.2391(2) 0.0498(16) Uani 1 1 d . U . . .
N26 N 0.7735(2) 0.5631(4) 0.2416(3) 0.090(3) Uani 1 1 d . U . . .
C27 C 0.7022(3) 0.7044(4) 0.1874(2) 0.0577(18) Uani 1 1 d . U . . .
N27A N 0.7152(6) 0.7455(9) 0.1649(6) 0.074(4) Uani 0.5 1 d . U P . .
N27B N 0.7161(5) 0.7154(8) 0.1589(5) 0.057(4) Uiso 0.5 1 d . . P . .
C28 C 0.7421(2) 0.7236(3) 0.2729(2) 0.0411(13) Uani 1 1 d . . . . .
N28 N 0.7758(2) 0.7583(3) 0.29177(19) 0.0524(14) Uani 1 1 d . . . . .
C31 C 0.46480(19) 0.5276(3) 0.17501(16) 0.0288(11) Uani 1 1 d . . . . .
N31 N 0.47675(17) 0.5698(2) 0.20110(15) 0.0324(10) Uani 1 1 d . . . . .
C32 C 0.5133(2) 0.4164(3) 0.17418(18) 0.0322(11) Uani 1 1 d . . . . .
N32 N 0.55291(18) 0.4013(3) 0.19932(16) 0.0390(11) Uani 1 1 d . . . . .
C33 C 0.4092(2) 0.4216(3) 0.17359(18) 0.0333(12) Uani 1 1 d . . . . .
N33 N 0.39341(19) 0.4098(2) 0.19945(16) 0.0398(11) Uani 1 1 d . . . . .
C34 C 0.4682(2) 0.5295(3) 0.09652(18) 0.0365(12) Uani 1 1 d . U . . .
N34 N 0.48585(19) 0.5727(3) 0.08321(16) 0.0421(12) Uani 1 1 d . . . . .
C35 C 0.3774(2) 0.5188(3) 0.10990(19) 0.0378(13) Uani 1 1 d . U . . .
N35 N 0.34490(19) 0.5560(3) 0.10279(17) 0.0493(13) Uani 1 1 d . . . . .
C36 C 0.4281(4) 0.3374(4) 0.1247(3) 0.070(2) Uani 1 1 d . . . . .
N36A N 0.4288(5) 0.2766(6) 0.1307(4) 0.082(3) Uani 0.7 1 d . U P . .
N36B N 0.4013(11) 0.2854(17) 0.1109(10) 0.084(9) Uiso 0.3 1 d . . P . .
C37A C 0.3833(3) 0.4286(5) 0.0585(3) 0.093(3) Uani 1 1 d . U . . .
N37A N 0.3537(5) 0.4194(6) 0.0229(4) 0.182(6) Uani 1 1 d . U . . .
C38 C 0.4785(3) 0.3990(4) 0.0874(2) 0.0473(15) Uani 1 1 d . . . . .
N38 N 0.4988(3) 0.3739(4) 0.0675(2) 0.0711(19) Uani 1 1 d . . . . .
O41 O 0.47231(17) 0.6554(3) 0.00040(14) 0.0553(12) Uani 1 1 d . . . A 1
C42A C 0.4259(6) 0.6893(8) -0.0191(5) 0.054(4) Uiso 0.5 1 d . . P A 1
H42A H 0.4095 0.6887 0.0015 0.082 Uiso 0.5 1 calc R U P A 1
H42B H 0.4047 0.6658 -0.0468 0.082 Uiso 0.5 1 calc R U P A 1
H42C H 0.4313 0.7369 -0.0258 0.082 Uiso 0.5 1 calc R U P A 1
O43 O 0.5642(2) 0.7325(3) 0.04777(19) 0.0736(16) Uani 1 1 d D . . B 1
C44A C 0.6153(5) 0.7397(12) 0.0546(8) 0.262(11) Uiso 1 1 d D . . B 1
H44A H 0.6195 0.7825 0.0408 0.393 Uiso 0.5 1 calc R U P B 1
H44B H 0.6365 0.7408 0.0866 0.393 Uiso 0.5 1 calc R U P B 1
H44C H 0.625 0.7008 0.041 0.393 Uiso 0.5 1 calc R U P B 1
H44D H 0.6345 0.7002 0.0714 0.393 Uiso 0.5 1 calc R U P B 1
H44E H 0.6175 0.7419 0.0257 0.393 Uiso 0.5 1 calc R U P B 1
H44F H 0.629 0.782 0.0713 0.393 Uiso 0.5 1 calc R U P B 1
O45 O 0.56678(19) 0.5816(3) 0.04447(17) 0.0609(13) Uani 1 1 d . . . C 1
C46A C 0.5589(7) 0.5132(9) 0.0337(6) 0.073(5) Uiso 0.5 1 d . . P C 1
H46A H 0.5859 0.4957 0.0263 0.11 Uiso 0.5 1 calc R U P C 1
H46B H 0.5268 0.5075 0.008 0.11 Uiso 0.5 1 calc R U P C 1
H46C H 0.5583 0.4876 0.0591 0.11 Uiso 0.5 1 calc R U P C 1
O51 O 0.26825(18) 0.6219(3) 0.01979(15) 0.0607(13) Uani 1 1 d . . . D 1
C52A C 0.2703(10) 0.6790(13) -0.0042(9) 0.124(8) Uiso 0.5 1 d . . P D 1
H52A H 0.2592 0.7194 0.0071 0.186 Uiso 0.6 1 calc R U P D 1
H52B H 0.2483 0.6722 -0.0357 0.186 Uiso 0.6 1 calc R U P D 1
H52C H 0.3047 0.686 -0.001 0.186 Uiso 0.6 1 calc R U P D 1
O53 O 0.22107(16) 0.6922(3) 0.07264(14) 0.0541(12) Uani 1 1 d . . . E 1
C54 C 0.2155(3) 0.7488(4) 0.0977(3) 0.070(2) Uiso 1 1 d . . . E 1
H54A H 0.1827 0.7702 0.0816 0.105 Uiso 0.5 1 calc R U P E 1
H54B H 0.218 0.7325 0.1268 0.105 Uiso 0.5 1 calc R U P E 1
H54C H 0.2419 0.7826 0.1021 0.105 Uiso 0.5 1 calc R U P E 1
H54D H 0.2457 0.7533 0.1254 0.105 Uiso 0.5 1 calc R U P E 1
H54E H 0.2104 0.791 0.0802 0.105 Uiso 0.5 1 calc R U P E 1
H54F H 0.1865 0.7409 0.1048 0.105 Uiso 0.5 1 calc R U P E 1
O55 O 0.2345(2) 0.5399(3) 0.07571(19) 0.0683(14) Uani 1 1 d D . . F 1
C56A C 0.2444(8) 0.4849(10) 0.1083(7) 0.137(7) Uiso 0.7 1 d . . P F 1
H56A H 0.2539 0.4432 0.0971 0.206 Uiso 0.7 1 calc R U P F 1
H56B H 0.2142 0.4759 0.1133 0.206 Uiso 0.7 1 calc R U P F 1
H56C H 0.2717 0.4986 0.1364 0.206 Uiso 0.7 1 calc R U P F 1
O61 O 0.6194(2) 0.9495(3) 0.17482(18) 0.0669(14) Uani 1 1 d . . . G 1
C62 C 0.6084(4) 0.9066(6) 0.1364(4) 0.104(3) Uiso 1 1 d . . . G 1
H62A H 0.6208 0.8601 0.1461 0.156 Uiso 1 1 calc R U . G 1
H62B H 0.6248 0.9253 0.1182 0.156 Uiso 1 1 calc R U . G 1
H62C H 0.5721 0.9052 0.1189 0.156 Uiso 1 1 calc R U . G 1
O63 O 0.67797(16) 0.9539(3) 0.27339(17) 0.0616(13) Uani 1 1 d . . . H 1
C64 C 0.7141(3) 0.9194(5) 0.3113(3) 0.082(3) Uiso 1 1 d . . . H 1
H64A H 0.7127 0.9378 0.3385 0.122 Uiso 1 1 calc R U . H 1
H64B H 0.7476 0.9265 0.3123 0.122 Uiso 1 1 calc R U . H 1
H64C H 0.7066 0.8701 0.3091 0.122 Uiso 1 1 calc R U . H 1
O65 O 0.5825(2) 1.0219(2) 0.23478(19) 0.0693(15) Uani 1 1 d . . . I 1
C66 C 0.5357(5) 1.0511(7) 0.2059(4) 0.126(4) Uiso 1 1 d . . . I 1
H66A H 0.5281 1.0379 0.1751 0.189 Uiso 1 1 calc R U . I 1
H66B H 0.5376 1.1012 0.2085 0.189 Uiso 1 1 calc R U . I 1
H66C H 0.5092 1.0342 0.2142 0.189 Uiso 1 1 calc R U . I 1
O71 O 0.70494(16) 0.3768(3) 0.29362(16) 0.0553(12) Uani 1 1 d . . . J 1
C72 C 0.7493(3) 0.4011(5) 0.2890(3) 0.079(2) Uiso 1 1 d . . . J 1
H72A H 0.7791 0.3881 0.3154 0.119 Uiso 0.5 1 calc R U P J 1
H72B H 0.7509 0.3806 0.2624 0.119 Uiso 0.5 1 calc R U P J 1
H72C H 0.7478 0.4512 0.286 0.119 Uiso 0.5 1 calc R U P J 1
H72D H 0.7395 0.4252 0.2605 0.119 Uiso 0.5 1 calc R U P J 1
H72E H 0.7676 0.4327 0.3134 0.119 Uiso 0.5 1 calc R U P J 1
H72F H 0.7707 0.362 0.2899 0.119 Uiso 0.5 1 calc R U P J 1
O73 O 0.65237(17) 0.3597(2) 0.19496(14) 0.0500(11) Uani 1 1 d . . . K 1
C74 C 0.6349(4) 0.3868(5) 0.1513(3) 0.083(3) Uiso 1 1 d . . . K 1
H74A H 0.5988 0.3791 0.1359 0.124 Uiso 1 1 calc R U . K 1
H74B H 0.6521 0.364 0.135 0.124 Uiso 1 1 calc R U . K 1
H74C H 0.6418 0.4362 0.1529 0.124 Uiso 1 1 calc R U . K 1
O75 O 0.6185(2) 0.2825(2) 0.25386(19) 0.0656(14) Uani 1 1 d . . . L 1
C76A C 0.6460(10) 0.2269(13) 0.2666(9) 0.190(10) Uiso 0.7 1 d . . P L 1
H76A H 0.6245 0.1874 0.2644 0.285 Uiso 0.35 1 calc R U P L 1
H76B H 0.6638 0.2196 0.2473 0.285 Uiso 0.35 1 calc R U P L 1
H76C H 0.6703 0.2323 0.2975 0.285 Uiso 0.35 1 calc R U P L 1
H76D H 0.6812 0.2388 0.2751 0.285 Uiso 0.35 1 calc R U P L 1
H76E H 0.642 0.2066 0.2921 0.285 Uiso 0.35 1 calc R U P L 1
H76F H 0.6354 0.1938 0.242 0.285 Uiso 0.35 1 calc R U P L 1
C42B C 0.4172(6) 0.6609(9) -0.0134(5) 0.057(4) Uiso 0.5 1 d . . P M 2
C46B C 0.5831(9) 0.5154(12) 0.0610(8) 0.099(7) Uiso 0.5 1 d . . P N 2
C52B C 0.3097(7) 0.6232(10) 0.0034(6) 0.078(5) Uiso 0.5 1 d . . P O 2
C56B C 0.1860(16) 0.536(2) 0.0808(14) 0.116(13) Uiso 0.3 1 d . . P P 2
C76B C 0.6138(12) 0.2249(16) 0.2226(10) 0.077(8) Uiso 0.3 1 d . . P Q 2
C1 C 0.1477(8) 0.6174(13) 0.1415(9) 0.255(12) Uiso 0.9 1 d D . P . .
O1 O 0.1053(4) 0.5757(6) 0.1363(4) 0.150(4) Uiso 0.9 1 d D . P . .
C2B C 0.3421(9) 0.074(2) 0.1568(13) 0.135(15) Uiso 0.3 1 d D . P . .
C2A C 0.3851(12) 0.0756(16) 0.1459(7) 0.211(12) Uiso 0.7 1 d D . P . .
O2 O 0.3910(5) 0.0891(7) 0.1900(5) 0.201(5) Uiso 1 1 d D . . . .
C3 C 0.2845(9) 0.4354(14) -0.1034(9) 0.188(10) Uiso 0.7 1 d D . P . .
O3 O 0.3312(9) 0.4114(12) -0.0694(8) 0.247(9) Uiso 0.7 1 d D . P . .
C4A C 0.2856(9) 0.2947(13) 0.0973(7) 0.167(9) Uiso 0.7 1 d D . P . .
O4A O 0.2629(4) 0.3158(5) 0.1266(3) 0.095(3) Uiso 0.7 1 d D . P . .
C4B C 0.3105(18) 0.257(3) 0.1299(18) 0.20(3) Uiso 0.3 1 d D . P . .
O4B O 0.3541(12) 0.2235(16) 0.1634(10) 0.131(9) Uiso 0.3 1 d D . P . .
C5A C -0.0322(12) 0.6615(13) 0.0920(11) 0.223(13) Uiso 0.7 1 d D . P . .
O5 O -0.0081(6) 0.6075(9) 0.0775(6) 0.180(6) Uiso 0.7 1 d D . P . .
C6 C 0.2074(13) 0.4156(15) -0.0171(13) 0.239(16) Uiso 0.6 1 d D . P . .
O6A O 0.2392(11) 0.4735(16) 0.0001(10) 0.135(10) Uiso 0.3 1 d D . P . .
O6B O 0.1877(11) 0.4758(16) -0.0041(7) 0.167(13) Uiso 0.3 1 d D . P . .
O7 O 0.0162(8) 0.3470(10) 0.0030(7) 0.210(8) Uiso 0.7 1 d D . P . .
C7 C -0.0171(12) 0.3948(15) 0.0114(11) 0.242(14) Uiso 0.7 1 d D . P . .
O8 O 0.5 0.2498(12) 0.25 0.215(9) Uiso 0.8 2 d DS . P . .
C8 C 0.5475(6) 0.2263(11) 0.2817(6) 0.076(6) Uiso 0.4 1 d D . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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 0.006 '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'
W W -0.849 6.8722 '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
C18 W1 C14 96.7(3) . .
C18 W1 C15 146.1(3) . .
C14 W1 C15 92.1(2) . .
C18 W1 C12 99.1(3) . .
C14 W1 C12 144.5(2) . .
C15 W1 C12 92.2(2) . .
C18 W1 C13 70.2(3) . .
C14 W1 C13 79.7(2) . .
C15 W1 C13 143.7(2) . .
C12 W1 C13 76.1(2) . .
C18 W1 C16 76.6(4) . .
C14 W1 C16 143.5(3) . .
C15 W1 C16 77.0(3) . .
C12 W1 C16 71.5(3) . .
C13 W1 C16 128.5(3) . .
C18 W1 C11 141.1(3) . .
C14 W1 C11 73.73(19) . .
C15 W1 C11 72.75(19) . .
C12 W1 C11 74.0(2) . .
C13 W1 C11 70.95(19) . .
C16 W1 C11 132.5(3) . .
C18 W1 C17 75.9(3) . .
C14 W1 C17 72.0(2) . .
C15 W1 C17 75.9(2) . .
C12 W1 C17 142.8(2) . .
C13 W1 C17 132.4(2) . .
C16 W1 C17 71.6(3) . .
C11 W1 C17 131.9(2) . .
C27 W2 C26 75.2(3) . .
C27 W2 C24 70.6(2) . .
C26 W2 C24 108.0(2) . .
C27 W2 C25 143.9(2) . .
C26 W2 C25 87.8(2) . .
C24 W2 C25 145.5(2) . .
C27 W2 C22 79.3(3) . .
C26 W2 C22 145.3(2) . .
C24 W2 C22 84.8(2) . .
C25 W2 C22 99.6(2) . .
C27 W2 C21 136.3(2) . .
C26 W2 C21 141.9(2) . .
C24 W2 C21 74.5(2) . .
C25 W2 C21 74.47(19) . .
C22 W2 C21 72.1(2) . .
C27 W2 C23 124.4(3) . .
C26 W2 C23 71.8(2) . .
C24 W2 C23 78.7(2) . .
C25 W2 C23 77.5(2) . .
C22 W2 C23 142.9(2) . .
C21 W2 C23 71.51(19) . .
C27 W2 C28 72.8(3) . .
C26 W2 C28 76.5(2) . .
C24 W2 C28 140.3(2) . .
C25 W2 C28 72.4(2) . .
C22 W2 C28 73.7(2) . .
C21 W2 C28 126.7(2) . .
C23 W2 C28 136.6(2) . .
C36 W3 C37A 77.5(4) . .
C36 W3 C31 135.8(3) . .
C37A W3 C31 139.9(3) . .
C36 W3 C32 80.8(3) . .
C37A W3 C32 145.4(3) . .
C31 W3 C32 72.87(19) . .
C36 W3 C38 72.5(3) . .
C37A W3 C38 74.0(3) . .
C31 W3 C38 129.7(2) . .
C32 W3 C38 74.0(2) . .
C36 W3 C34 144.6(2) . .
C37A W3 C34 87.7(4) . .
C31 W3 C34 73.8(2) . .
C32 W3 C34 94.8(2) . .
C38 W3 C34 72.6(2) . .
C36 W3 C33 70.7(2) . .
C37A W3 C33 109.4(4) . .
C31 W3 C33 73.46(19) . .
C32 W3 C33 88.1(2) . .
C38 W3 C33 141.0(2) . .
C34 W3 C33 144.6(2) . .
C36 W3 C35 121.1(3) . .
C37A W3 C35 70.0(3) . .
C31 W3 C35 72.4(2) . .
C32 W3 C35 144.6(2) . .
C38 W3 C35 136.3(2) . .
C34 W3 C35 82.0(2) . .
C33 W3 C35 75.8(2) . .
N21 Co1 N21 177.1(2) 2_655 .
N21 Co1 N11 87.01(17) 2_655 .
N21 Co1 N11 91.03(17) . .
N21 Co1 N11 91.03(17) 2_655 2_655
N21 Co1 N11 87.01(17) . 2_655
N11 Co1 N11 93.7(2) . 2_655
N21 Co1 N31 89.42(17) 2_655 2_655
N21 Co1 N31 92.63(17) . 2_655
N11 Co1 N31 175.66(17) . 2_655
N11 Co1 N31 88.85(18) 2_655 2_655
N21 Co1 N31 92.63(17) 2_655 .
N21 Co1 N31 89.42(17) . .
N11 Co1 N31 88.85(18) . .
N11 Co1 N31 175.66(17) 2_655 .
N31 Co1 N31 88.9(2) 2_655 .
O63 Co2 N22 91.1(2) . .
O63 Co2 N13 176.0(2) . .
N22 Co2 N13 91.71(19) . .
O63 Co2 N12 88.1(2) . 2_655
N22 Co2 N12 91.4(2) . 2_655
N13 Co2 N12 94.79(19) . 2_655
O63 Co2 O65 84.9(2) . .
N22 Co2 O65 175.4(2) . .
N13 Co2 O65 92.2(2) . .
N12 Co2 O65 90.8(2) 2_655 .
O63 Co2 O61 88.4(2) . .
N22 Co2 O61 90.8(2) . .
N13 Co2 O61 88.7(2) . .
N12 Co2 O61 175.9(2) 2_655 .
O65 Co2 O61 86.8(2) . .
O55 Fe5 O53 88.9(2) . .
O55 Fe5 N35 89.2(2) . .
O53 Fe5 N35 175.71(19) . .
O55 Fe5 N25 92.4(2) . 2_655
O53 Fe5 N25 89.25(18) . 2_655
N35 Fe5 N25 94.66(19) . 2_655
O55 Fe5 N15 177.2(2) . .
O53 Fe5 N15 90.9(2) . .
N35 Fe5 N15 90.8(2) . .
N25 Fe5 N15 90.5(2) 2_655 .
O55 Fe5 O51 84.7(2) . .
O53 Fe5 O51 86.92(18) . .
N35 Fe5 O51 89.1(2) . .
N25 Fe5 O51 175.21(19) 2_655 .
N15 Fe5 O51 92.5(2) . .
O75 Fe3 N32 91.8(2) . .
O75 Fe3 O71 87.5(2) . .
N32 Fe3 O71 179.2(2) . .
O75 Fe3 N23 173.29(19) . .
N32 Fe3 N23 91.46(19) . .
O71 Fe3 N23 89.16(19) . .
O75 Fe3 O73 85.85(19) . .
N32 Fe3 O73 91.49(17) . .
O71 Fe3 O73 87.96(18) . .
N23 Fe3 O73 88.18(18) . .
O75 Fe3 N33 89.0(2) . 2_655
N32 Fe3 N33 90.32(18) . 2_655
O71 Fe3 N33 90.17(19) . 2_655
N23 Fe3 N33 96.90(18) . 2_655
O73 Fe3 N33 174.56(18) . 2_655
N24 Fe4 N14 94.52(19) . .
N24 Fe4 O41 173.73(18) . .
N14 Fe4 O41 91.22(18) . .
N24 Fe4 O43 91.8(2) . .
N14 Fe4 O43 88.9(2) . .
O41 Fe4 O43 85.8(2) . .
N24 Fe4 N34 91.69(19) . .
N14 Fe4 N34 92.20(19) . .
O41 Fe4 N34 90.59(19) . .
O43 Fe4 N34 176.2(2) . .
N24 Fe4 O45 88.4(2) . .
N14 Fe4 O45 174.38(19) . .
O41 Fe4 O45 85.68(18) . .
O43 Fe4 O45 86.2(2) . .
N34 Fe4 O45 92.52(19) . .
N11 C11 W1 177.7(5) . .
C11 N11 Co1 174.8(4) . .
N12 C12 W1 177.3(5) . .
C12 N12 Fe2 174.3(5) . 2_655
C12 N12 Co2 174.3(5) . 2_655
N13 C13 W1 178.5(5) . .
C13 N13 Co2 177.3(5) . .
N14 C14 W1 176.0(5) . .
C14 N14 Fe4 174.7(5) . .
N15 C15 W1 178.4(5) . .
C15 N15 Fe5 174.7(5) . .
N16 C16 W1 177.3(10) . .
N17 C17 W1 177.6(7) . .
N18 C18 W1 179.4(13) . .
N21 C21 W2 178.0(5) . .
C21 N21 Co1 176.4(4) . .
N22 C22 W2 178.9(6) . .
C22 N22 Co2 175.3(5) . .
N23 C23 W2 176.0(5) . .
C23 N23 Fe3 175.6(5) . .
N24 C24 W2 175.2(5) . .
C24 N24 Fe4 175.5(5) . .
N25 C25 W2 176.4(5) . .
C25 N25 Fe5 171.1(5) . 2_655
N26 C26 W2 179.7(8) . .
N27B C27 W2 166.2(10) . .
N27A C27 W2 164.3(10) . .
N27B N27A C27 70(2) . .
N27A N27B C27 81(2) . .
N28 C28 W2 178.1(6) . .
N31 C31 W3 178.4(4) . .
C31 N31 Co1 179.0(5) . .
N32 C32 W3 177.6(5) . .
C32 N32 Fe3 171.2(5) . .
N33 C33 W3 178.6(5) . .
C33 N33 Fe3 174.2(5) . 2_655
N34 C34 W3 176.5(5) . .
C34 N34 Fe4 172.1(5) . .
N35 C35 W3 178.9(5) . .
C35 N35 Fe5 179.4(5) . .
N36A C36 W3 169.5(11) . .
N36B C36 W3 151.3(17) . .
N36B N36A C36 74(3) . .
N36A N36B C36 67(2) . .
N37A C37A W3 179.0(14) . .
N38 C38 W3 179.5(7) . .
C42A O41 Fe4 130.6(7) . .
O41 C42A H42A 109.5 . .
O41 C42A H42B 109.5 . .
H42A C42A H42B 109.5 . .
O41 C42A H42C 109.5 . .
H42A C42A H42C 109.5 . .
H42B C42A H42C 109.5 . .
C44A O43 Fe4 131.3(10) . .
O43 C44A H44A 109.5 . .
O43 C44A H44B 109.5 . .
H44A C44A H44B 109.5 . .
O43 C44A H44C 109.5 . .
H44A C44A H44C 109.5 . .
H44B C44A H44C 109.5 . .
O43 C44A H44D 109.5 . .
H44A C44A H44D 141.1 . .
H44B C44A H44D 56.3 . .
H44C C44A H44D 56.3 . .
O43 C44A H44E 109.5 . .
H44A C44A H44E 56.3 . .
H44B C44A H44E 141.1 . .
H44C C44A H44E 56.3 . .
H44D C44A H44E 109.5 . .
O43 C44A H44F 109.5 . .
H44A C44A H44F 56.3 . .
H44B C44A H44F 56.3 . .
H44C C44A H44F 141.1 . .
H44D C44A H44F 109.5 . .
H44E C44A H44F 109.5 . .
C46A O45 Fe4 131.4(8) . .
O45 C46A H46A 109.5 . .
O45 C46A H46B 109.5 . .
H46A C46A H46B 109.5 . .
O45 C46A H46C 109.5 . .
H46A C46A H46C 109.5 . .
H46B C46A H46C 109.5 . .
C52A O51 Fe5 123.0(11) . .
O51 C52A H52A 109.5 . .
O51 C52A H52B 109.5 . .
H52A C52A H52B 109.5 . .
O51 C52A H52C 109.5 . .
H52A C52A H52C 109.5 . .
H52B C52A H52C 109.5 . .
C54 O53 Fe5 127.2(4) . .
O53 C54 H54A 109.5 . .
O53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
O53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
O53 C54 H54D 109.5 . .
H54A C54 H54D 141.1 . .
H54B C54 H54D 56.3 . .
H54C C54 H54D 56.3 . .
O53 C54 H54E 109.5 . .
H54A C54 H54E 56.3 . .
H54B C54 H54E 141.1 . .
H54C C54 H54E 56.3 . .
H54D C54 H54E 109.5 . .
O53 C54 H54F 109.5 . .
H54A C54 H54F 56.3 . .
H54B C54 H54F 56.3 . .
H54C C54 H54F 141.1 . .
H54D C54 H54F 109.5 . .
H54E C54 H54F 109.5 . .
C56A O55 Fe5 119.8(9) . .
O55 C56A H56A 109.5 . .
O55 C56A H56B 109.5 . .
H56A C56A H56B 109.5 . .
O55 C56A H56C 109.5 . .
H56A C56A H56C 109.5 . .
H56B C56A H56C 109.5 . .
C62 O61 Co2 123.0(6) . .
O61 C62 H62A 109.5 . .
O61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
O61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C64 O63 Co2 126.5(5) . .
O63 C64 H64A 109.5 . .
O63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
O63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C66 O65 Co2 125.4(6) . .
O65 C66 H66A 109.5 . .
O65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
O65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C72 O71 Fe3 126.6(5) . .
O71 C72 H72A 109.5 . .
O71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
O71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
O71 C72 H72D 109.5 . .
H72A C72 H72D 141.1 . .
H72B C72 H72D 56.3 . .
H72C C72 H72D 56.3 . .
O71 C72 H72E 109.5 . .
H72A C72 H72E 56.3 . .
H72B C72 H72E 141.1 . .
H72C C72 H72E 56.3 . .
H72D C72 H72E 109.5 . .
O71 C72 H72F 109.5 . .
H72A C72 H72F 56.3 . .
H72B C72 H72F 56.3 . .
H72C C72 H72F 141.1 . .
H72D C72 H72F 109.5 . .
H72E C72 H72F 109.5 . .
C74 O73 Fe3 126.8(5) . .
O73 C74 H74A 109.5 . .
O73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
O73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C76A O75 Fe3 138.2(12) . .
O75 C76A H76A 109.5 . .
O75 C76A H76B 109.5 . .
H76A C76A H76B 109.5 . .
O75 C76A H76C 109.5 . .
H76A C76A H76C 109.5 . .
H76B C76A H76C 109.5 . .
O75 C76A H76D 109.5 . .
H76A C76A H76D 141.1 . .
H76B C76A H76D 56.3 . .
H76C C76A H76D 56.3 . .
O75 C76A H76E 109.5 . .
H76A C76A H76E 56.3 . .
H76B C76A H76E 141.1 . .
H76C C76A H76E 56.3 . .
H76D C76A H76E 109.5 . .
O75 C76A H76F 109.5 . .
H76A C76A H76F 56.3 . .
H76B C76A H76F 56.3 . .
H76C C76A H76F 141.1 . .
H76D C76A H76F 109.5 . .
H76E C76A H76F 109.5 . .
O2 C2B C2A 58.9(12) . .
O2 C2A C2B 60.1(12) . .
C2A O2 C2B 61(2) . .
C4B C4A O4A 82(3) . .
C4A C4B O4B 158(6) . .
C4A C4B O4A 53.3(18) . .
O4B C4B O4A 139(5) . .
O6A C6 O6B 61(2) . .
C6 O6A O6B 60.3(11) . .
C6 O6B O6A 58.7(11) . .
C8 O8 C8 143(3) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C18 2.124(8) .
W1 C14 2.150(6) .
W1 C15 2.155(6) .
W1 C12 2.155(6) .
W1 C13 2.157(6) .
W1 C16 2.170(8) .
W1 C11 2.170(5) .
W1 C17 2.174(6) .
W2 C27 2.145(6) .
W2 C26 2.147(7) .
W2 C24 2.153(6) .
W2 C25 2.155(6) .
W2 C22 2.158(6) .
W2 C21 2.160(5) .
W2 C23 2.174(6) .
W2 C28 2.181(6) .
W3 C36 2.131(7) .
W3 C37A 2.136(8) .
W3 C31 2.164(5) .
W3 C32 2.164(6) .
W3 C38 2.167(6) .
W3 C34 2.168(6) .
W3 C33 2.170(5) .
W3 C35 2.171(6) .
Co1 N21 2.068(4) 2_655
Co1 N21 2.068(4) .
Co1 N11 2.076(4) .
Co1 N11 2.076(4) 2_655
Co1 N31 2.077(5) 2_655
Co1 N31 2.077(5) .
Co2 O63 2.095(4) .
Co2 N22 2.112(5) .
Co2 N13 2.114(5) .
Co2 N12 2.118(5) 2_655
Co2 O65 2.122(5) .
Co2 O61 2.147(5) .
Fe5 O55 2.111(5) .
Fe5 O53 2.114(4) .
Fe5 N35 2.115(5) .
Fe5 N25 2.120(5) 2_655
Fe5 N15 2.124(5) .
Fe5 O51 2.149(5) .
Fe3 O75 2.117(5) .
Fe3 N32 2.121(5) .
Fe3 O71 2.122(4) .
Fe3 N23 2.128(5) .
Fe3 O73 2.139(4) .
Fe3 N33 2.140(5) 2_655
Fe4 N24 2.108(5) .
Fe4 N14 2.108(5) .
Fe4 O41 2.112(4) .
Fe4 O43 2.124(5) .
Fe4 N34 2.135(5) .
Fe4 O45 2.142(5) .
C11 N11 1.124(6) .
C12 N12 1.151(7) .
N12 Fe2 2.118(5) 2_655
N12 Co2 2.118(5) 2_655
C13 N13 1.135(7) .
C14 N14 1.163(7) .
C15 N15 1.148(8) .
C16 N16 1.145(10) .
C17 N17 1.131(8) .
C18 N18 1.140(10) .
C21 N21 1.131(6) .
C22 N22 1.132(7) .
C23 N23 1.139(7) .
C24 N24 1.154(7) .
C25 N25 1.135(7) .
N25 Fe5 2.120(5) 2_655
C26 N26 1.140(8) .
C27 N27B 1.174(16) .
C27 N27A 1.238(16) .
N27A N27B 0.618(19) .
C28 N28 1.135(8) .
C31 N31 1.125(6) .
C32 N32 1.142(7) .
C33 N33 1.134(7) .
N33 Fe3 2.140(5) 2_655
C34 N34 1.150(7) .
C35 N35 1.131(7) .
C36 N36A 1.188(13) .
C36 N36B 1.23(3) .
N36A N36B 0.81(3) .
C37A N37A 1.137(11) .
C38 N38 1.149(8) .
O41 C42A 1.393(15) .
C42A H42A 0.97 .
C42A H42B 0.97 .
C42A H42C 0.97 .
O43 C44A 1.414(9) .
C44A H44A 0.97 .
C44A H44B 0.97 .
C44A H44C 0.97 .
C44A H44D 0.97 .
C44A H44E 0.97 .
C44A H44F 0.97 .
O45 C46A 1.360(18) .
C46A H46A 0.97 .
C46A H46B 0.97 .
C46A H46C 0.97 .
O51 C52A 1.37(2) .
C52A H52A 0.97 .
C52A H52B 0.97 .
C52A H52C 0.97 .
O53 C54 1.413(9) .
C54 H54A 0.97 .
C54 H54B 0.97 .
C54 H54C 0.97 .
C54 H54D 0.97 .
C54 H54E 0.97 .
C54 H54F 0.97 .
O55 C56A 1.444(19) .
C56A H56A 0.97 .
C56A H56B 0.97 .
C56A H56C 0.97 .
O61 C62 1.423(11) .
C62 H62A 0.97 .
C62 H62B 0.97 .
C62 H62C 0.97 .
O63 C64 1.417(10) .
C64 H64A 0.97 .
C64 H64B 0.97 .
C64 H64C 0.97 .
O65 C66 1.415(13) .
C66 H66A 0.97 .
C66 H66B 0.97 .
C66 H66C 0.97 .
O71 C72 1.434(9) .
C72 H72A 0.97 .
C72 H72B 0.97 .
C72 H72C 0.97 .
C72 H72D 0.97 .
C72 H72E 0.97 .
C72 H72F 0.97 .
O73 C74 1.401(9) .
C74 H74A 0.97 .
C74 H74B 0.97 .
C74 H74C 0.97 .
O75 C76A 1.30(2) .
C76A H76A 0.97 .
C76A H76B 0.97 .
C76A H76C 0.97 .
C76A H76D 0.97 .
C76A H76E 0.97 .
C76A H76F 0.97 .
C1 O1 1.420(10) .
C2B O2 1.417(10) .
C2B C2A 1.43(4) .
C2A O2 1.401(10) .
C3 O3 1.431(10) .
C4A C4B 1.25(4) .
C4A O4A 1.422(9) .
O4A C4B 1.76(5) .
C4B O4B 1.438(10) .
C5A O5 1.437(10) .
C6 O6A 1.409(10) .
C6 O6B 1.431(10) .
O6A O6B 1.44(4) .
O7 C7 1.439(10) .
O8 C8 1.415(9) 2_655
O8 C8 1.415(9) .
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
W3 C36 N36A N36B 171(4)
W3 C36 N36B N36A -176.7(16)
O4A C4A C4B O4B -134(16)
C4A O4A C4B O4B 156(9)
