#------------------------------------------------------------------------------
#$Date: 2019-11-25 08:50:10 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240559 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/99/4129929.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_4129929
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 Co6 Fe3 N48 O36 W6'
_chemical_formula_sum            'C84 H60 Co6 Fe3 N48 O36 W6'
_chemical_formula_weight         3942.03
_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             2015-01-27T12:46:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.0180(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.9608(6)
_cell_length_b                   19.3329(5)
_cell_length_c                   32.6113(6)
_cell_measurement_reflns_used    79752
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.08
_cell_measurement_wavelength     0.71075
_cell_volume                     16678.0(6)
_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 0.992
_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  0.0602
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            79752
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.018
_exptl_absorpt_correction_T_max  0.669
_exptl_absorpt_correction_T_min  0.521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.57
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7488
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.649
_refine_diff_density_min         -6.164
_refine_diff_density_rms         0.298
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.18
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     776
_refine_ls_number_reflns         18981
_refine_ls_number_restraints     116
_refine_ls_restrained_S_all      1.183
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0587
_refine_ls_shift/su_max          0.035
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1361P)²+68.6711P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.2267
_reflns_Friedel_coverage         0
_reflns_number_gt                15022
_reflns_number_total             18981
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b11924_si_002.cif
_cod_data_source_block           Co6Fe3W6_HT
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4129929
_shelx_estimated_absorpt_t_min   0.482
_shelx_estimated_absorpt_t_max   0.69
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 0.41890(2) 0.83615(2) 0.11867(2) 0.03230(12) Uani 1 1 d . . . . .
W2 W 0.67726(2) 0.65961(2) 0.23409(2) 0.02796(12) Uani 1 1 d . . . . .
W3 W 0.43945(2) 0.44759(2) 0.12467(2) 0.02977(12) Uani 1 1 d . . . . .
Co1 Co 0.5 0.64767(8) 0.25 0.0220(3) Uani 1 2 d S T P . .
Co2 Co 0.60538(5) 0.91800(7) 0.23252(5) 0.0365(3) Uani 1 1 d . . . . .
Fe5 Fe 0.28473(5) 0.62696(8) 0.09103(4) 0.0351(3) Uani 0.75 1 d . . P . .
Co5 Co 0.28473(5) 0.62696(8) 0.09103(4) 0.0351(3) Uani 0.25 1 d . . P . .
Co3 Co 0.62876(5) 0.39150(7) 0.24639(4) 0.0308(3) Uani 0.25 1 d . . P . .
Fe3 Fe 0.62876(5) 0.39150(7) 0.24639(4) 0.0308(3) Uani 0.75 1 d . . P . .
Co4 Co 0.52686(5) 0.65332(7) 0.06785(4) 0.0381(3) Uani 1 1 d . . . . .
C11 C 0.4527(4) 0.7597(5) 0.1710(3) 0.0314(19) Uani 1 1 d . . . . .
N11 N 0.4713(3) 0.7214(4) 0.1991(2) 0.0306(16) Uani 1 1 d . . . . .
C12 C 0.4090(4) 0.8745(6) 0.1773(3) 0.041(2) Uani 1 1 d . . . . .
N12 N 0.4047(4) 0.8916(5) 0.2087(3) 0.050(2) Uani 1 1 d . . . . .
C13 C 0.4938(4) 0.8705(5) 0.1633(3) 0.039(2) Uani 1 1 d . . . . .
N13 N 0.5328(4) 0.8889(5) 0.1876(3) 0.044(2) Uani 1 1 d . . . . .
C14 C 0.4654(4) 0.7693(5) 0.0970(3) 0.035(2) Uani 1 1 d . . . . .
N14 N 0.4875(4) 0.7304(5) 0.0857(3) 0.045(2) Uani 1 1 d . . . . .
C15 C 0.3626(4) 0.7570(6) 0.1088(3) 0.041(2) Uani 1 1 d . . . . .
N15 N 0.3332(4) 0.7126(5) 0.1014(3) 0.052(2) Uani 1 1 d . . . . .
C16 C 0.3493(6) 0.8934(8) 0.0959(5) 0.073(4) Uani 1 1 d . U . . .
N16 N 0.3112(8) 0.9239(11) 0.0844(6) 0.139(7) Uani 1 1 d . U . . .
C17 C 0.3811(4) 0.8259(6) 0.0459(4) 0.041(2) Uani 1 1 d . . . . .
N17 N 0.3603(4) 0.8208(6) 0.0081(3) 0.065(3) Uani 1 1 d . . . . .
C18 C 0.4369(7) 0.9285(9) 0.0934(6) 0.090(5) Uani 1 1 d . U . . .
N18 N 0.4482(8) 0.9773(11) 0.0803(7) 0.160(8) Uani 1 1 d . U . . .
C21 C 0.6045(3) 0.6553(4) 0.2415(3) 0.0223(15) Uani 1 1 d . U . . .
N21 N 0.5702(3) 0.6509(4) 0.2461(2) 0.0282(15) Uani 1 1 d . U . . .
C22 C 0.6483(3) 0.7632(5) 0.2310(3) 0.0307(18) Uani 1 1 d . U . . .
N22 N 0.6350(3) 0.8186(5) 0.2299(3) 0.044(2) Uani 1 1 d . . . . .
C23 C 0.6556(4) 0.5515(5) 0.2340(3) 0.0328(19) Uani 1 1 d . . . . .
N23 N 0.6458(3) 0.4959(5) 0.2365(3) 0.0389(18) Uani 1 1 d . . . . .
C24 C 0.6162(4) 0.6495(5) 0.1666(3) 0.037(2) Uani 1 1 d . U . . .
N24 N 0.5859(4) 0.6477(5) 0.1321(3) 0.050(2) Uani 1 1 d . . . . .
C25 C 0.6983(4) 0.6395(5) 0.3048(3) 0.038(2) Uani 1 1 d . . . . .
N25 N 0.7062(3) 0.6310(5) 0.3413(3) 0.044(2) Uani 1 1 d . . . . .
C26 C 0.7408(4) 0.5965(6) 0.2395(4) 0.043(2) Uani 1 1 d . U . . .
N26 N 0.7735(4) 0.5636(6) 0.2420(5) 0.082(4) Uani 1 1 d . U . . .
C27 C 0.7013(4) 0.7055(7) 0.1861(4) 0.054(3) Uani 1 1 d . U . . .
N27A N 0.7146(11) 0.7475(16) 0.1638(9) 0.074(7) Uani 0.5 1 d . U P . .
N27B N 0.7181(8) 0.7187(11) 0.1585(7) 0.043(5) Uiso 0.5 1 d . . P . .
C28 C 0.7426(4) 0.7242(6) 0.2717(4) 0.044(2) Uani 1 1 d . . . . .
N28 N 0.7767(3) 0.7590(5) 0.2909(3) 0.051(2) Uani 1 1 d . . . . .
C31 C 0.4648(3) 0.5286(5) 0.1749(3) 0.0303(18) Uani 1 1 d . . . . .
N31 N 0.4762(3) 0.5708(4) 0.2010(3) 0.0347(17) Uani 1 1 d . . . . .
C32 C 0.5131(5) 0.4175(5) 0.1737(3) 0.041(2) Uani 1 1 d . . . . .
N32 N 0.5536(4) 0.4028(5) 0.1994(3) 0.045(2) Uani 1 1 d . . . . .
C33 C 0.4090(4) 0.4222(5) 0.1735(3) 0.036(2) Uani 1 1 d . . . . .
N33 N 0.3937(3) 0.4110(4) 0.2001(3) 0.0402(19) Uani 1 1 d . . . . .
C34 C 0.4673(3) 0.5300(5) 0.0964(3) 0.0304(18) Uani 1 1 d . U . . .
N34 N 0.4855(4) 0.5734(5) 0.0835(3) 0.046(2) Uani 1 1 d . . . . .
C35 C 0.3767(3) 0.5205(5) 0.1100(3) 0.037(2) Uani 1 1 d . U . . .
N35 N 0.3453(4) 0.5578(6) 0.1034(3) 0.053(2) Uani 1 1 d . . . . .
C36 C 0.4276(6) 0.3384(6) 0.1247(5) 0.063(4) Uani 1 1 d . . . . .
N36A N 0.4287(9) 0.2786(11) 0.1296(8) 0.082(6) Uani 0.7 1 d . U P . .
N36B N 0.402(2) 0.289(3) 0.1151(19) 0.094(17) Uiso 0.3 1 d . . P . .
C37A C 0.3820(7) 0.4286(10) 0.0602(6) 0.088(5) Uani 1 1 d . U . . .
N37A N 0.3514(8) 0.4187(12) 0.0246(7) 0.155(8) Uani 1 1 d . U . . .
C38 C 0.4781(5) 0.4005(6) 0.0869(3) 0.047(3) Uani 1 1 d . . . . .
N38 N 0.4970(5) 0.3749(6) 0.0665(4) 0.071(3) Uani 1 1 d . . . . .
O41 O 0.4733(3) 0.6548(5) 0.0013(2) 0.059(2) Uani 1 1 d . . . A 1
C42A C 0.4240(8) 0.6845(13) -0.0174(7) 0.044(5) Uiso 0.5 1 d . . P A 1
H42A H 0.4088 0.6814 0.0041 0.066 Uiso 1 1 calc R U . A 1
H42B H 0.4032 0.6597 -0.0445 0.066 Uiso 1 1 calc R U . A 1
H42C H 0.4263 0.7327 -0.0247 0.066 Uiso 1 1 calc R U . A 1
O43 O 0.5647(4) 0.7313(5) 0.0474(3) 0.069(3) Uani 1 1 d D . . B 1
C44A C 0.592(4) 0.789(4) 0.073(3) 0.20(5) Uiso 0.3 1 d D . P B 1
H44A H 0.6053 0.8163 0.0548 0.306 Uiso 0.2 1 calc R U P B 1
H44B H 0.5696 0.8182 0.0809 0.306 Uiso 0.2 1 calc R U P B 1
H44C H 0.6198 0.7735 0.0997 0.306 Uiso 0.2 1 calc R U P B 1
H44D H 0.5911 0.789 0.1021 0.306 Uiso 0.2 1 calc R U P B 1
H44E H 0.6268 0.7871 0.076 0.306 Uiso 0.2 1 calc R U P B 1
H44F H 0.5766 0.8318 0.0572 0.306 Uiso 0.2 1 calc R U P B 1
O45 O 0.5672(4) 0.5819(5) 0.0447(3) 0.065(2) Uani 1 1 d . . . C 1
C46A C 0.5594(14) 0.5129(18) 0.0340(12) 0.081(9) Uiso 0.5 1 d . . P C 1
H46A H 0.5894 0.4935 0.0322 0.122 Uiso 0.5 1 calc R U P C 1
H46B H 0.5308 0.5077 0.0053 0.122 Uiso 0.5 1 calc R U P C 1
H46C H 0.5525 0.4888 0.057 0.122 Uiso 0.5 1 calc R U P C 1
O51 O 0.2681(3) 0.6224(5) 0.0208(3) 0.064(2) Uani 1 1 d . . . D 1
C52A C 0.2676(17) 0.681(2) -0.0065(15) 0.114(13) Uiso 0.5 1 d . . P D 1
H52A H 0.2544 0.7208 0.0031 0.171 Uiso 0.5 1 calc R U P D 1
H52B H 0.2463 0.6706 -0.0376 0.171 Uiso 0.5 1 calc R U P D 1
H52C H 0.3018 0.6903 -0.0034 0.171 Uiso 0.5 1 calc R U P D 1
O53 O 0.2211(3) 0.6922(5) 0.0729(2) 0.057(2) Uani 1 1 d . . . E 1
C54 C 0.2147(5) 0.7490(8) 0.0971(5) 0.065(3) Uiso 1 1 d . . . E 1
H54A H 0.1817 0.7694 0.0807 0.098 Uiso 0.5 1 calc R U P E 1
H54B H 0.2174 0.7336 0.1263 0.098 Uiso 0.5 1 calc R U P E 1
H54C H 0.2407 0.7832 0.101 0.098 Uiso 0.5 1 calc R U P E 1
H54D H 0.2448 0.7547 0.1246 0.098 Uiso 0.5 1 calc R U P E 1
H54E H 0.2091 0.7906 0.0791 0.098 Uiso 0.5 1 calc R U P E 1
H54F H 0.1858 0.7409 0.1044 0.098 Uiso 0.5 1 calc R U P E 1
O55 O 0.2354(4) 0.5412(5) 0.0775(3) 0.071(3) Uani 1 1 d D . . F 1
C56A C 0.2458(12) 0.4869(17) 0.1079(10) 0.117(10) Uiso 0.7 1 d . . P F 1
H56A H 0.2576 0.4473 0.0966 0.175 Uiso 1 1 calc R U . F 1
H56B H 0.2153 0.4745 0.1117 0.175 Uiso 1 1 calc R U . F 1
H56C H 0.2717 0.5011 0.1365 0.175 Uiso 1 1 calc R U . F 1
O61 O 0.6198(4) 0.9505(5) 0.1759(3) 0.066(2) Uani 1 1 d . . . G 1
C62 C 0.6085(8) 0.9091(11) 0.1376(7) 0.107(6) Uiso 1 1 d . . . G 1
H62A H 0.6191 0.8619 0.1467 0.161 Uiso 1 1 calc R U . G 1
H62B H 0.6262 0.9268 0.1202 0.161 Uiso 1 1 calc R U . G 1
H62C H 0.5724 0.9101 0.1195 0.161 Uiso 1 1 calc R U . G 1
O63 O 0.6775(3) 0.9539(5) 0.2745(3) 0.065(2) Uani 1 1 d . . . H 1
C64 C 0.7144(6) 0.9182(9) 0.3126(5) 0.077(4) Uiso 1 1 d . . . H 1
H64A H 0.7214 0.9451 0.3396 0.115 Uiso 1 1 calc R U . H 1
H64B H 0.7453 0.9122 0.3081 0.115 Uiso 1 1 calc R U . H 1
H64C H 0.7012 0.8732 0.3156 0.115 Uiso 1 1 calc R U . H 1
O65 O 0.5825(3) 1.0206(5) 0.2352(3) 0.067(2) Uani 1 1 d . . . I 1
C66 C 0.5371(9) 1.0541(12) 0.2054(8) 0.123(8) Uiso 1 1 d . . . I 1
H66A H 0.531 1.0429 0.1746 0.184 Uiso 1 1 calc R U . I 1
H66B H 0.5408 1.1038 0.2097 0.184 Uiso 1 1 calc R U . I 1
H66C H 0.5089 1.0384 0.2117 0.184 Uiso 1 1 calc R U . I 1
O71 O 0.7039(3) 0.3776(5) 0.2934(3) 0.057(2) Uani 1 1 d . . . J 1
C72 C 0.7492(6) 0.4032(8) 0.2897(5) 0.072(4) Uiso 1 1 d . . . J 1
H72A H 0.747 0.453 0.2861 0.108 Uiso 1 1 calc R U . J 1
H72B H 0.7522 0.3822 0.2639 0.108 Uiso 1 1 calc R U . J 1
H72C H 0.7785 0.3914 0.3167 0.108 Uiso 1 1 calc R U . J 1
O73 O 0.6519(3) 0.3611(4) 0.1948(2) 0.0487(19) Uani 1 1 d . . . K 1
C74 C 0.6359(6) 0.3889(9) 0.1518(5) 0.078(4) Uiso 1 1 d . . . K 1
H74A H 0.5994 0.3943 0.1389 0.117 Uiso 1 1 calc R U . K 1
H74B H 0.6454 0.3581 0.1331 0.117 Uiso 1 1 calc R U . K 1
H74C H 0.6517 0.4336 0.1534 0.117 Uiso 1 1 calc R U . K 1
O75 O 0.6177(4) 0.2846(4) 0.2527(3) 0.068(2) Uani 1 1 d . . . L 1
C76A C 0.6463(18) 0.228(2) 0.2731(16) 0.184(18) Uiso 0.7 1 d . . P L 1
H76A H 0.6247 0.1874 0.2669 0.276 Uiso 0.3 1 calc R U P L 1
H76B H 0.6718 0.2206 0.2614 0.276 Uiso 0.3 1 calc R U P L 1
H76C H 0.6625 0.2355 0.3052 0.276 Uiso 0.3 1 calc R U P L 1
H76D H 0.6813 0.2416 0.2888 0.276 Uiso 0.3 1 calc R U P L 1
H76E H 0.6342 0.2084 0.2943 0.276 Uiso 0.3 1 calc R U P L 1
H76F H 0.6435 0.1935 0.2505 0.276 Uiso 0.3 1 calc R U P L 1
C42B C 0.4171(12) 0.6548(16) -0.0129(10) 0.062(7) Uiso 0.5 1 d . . P M 2
C44B C 0.6163(7) 0.736(2) 0.0531(15) 0.161(15) Uiso 0.7 1 d D . P N 2
C46B C 0.5830(17) 0.513(2) 0.0605(15) 0.105(12) Uiso 0.5 1 d . . P O 2
C52B C 0.3088(13) 0.6210(19) 0.0033(12) 0.084(9) Uiso 0.5 1 d . . P P 2
C56B C 0.184(4) 0.541(5) 0.078(3) 0.14(3) Uiso 0.3 1 d . . P Q 2
C76B C 0.618(3) 0.229(4) 0.225(2) 0.11(2) Uiso 0.3 1 d . . P R 2
C1 C 0.1525(13) 0.616(2) 0.1459(18) 0.25(2) Uiso 0.9 1 d D . P . .
O1 O 0.1079(7) 0.5783(10) 0.1398(6) 0.128(6) Uiso 0.9 1 d D . P . .
C2B C 0.3397(11) 0.082(4) 0.166(2) 0.102(19) Uiso 0.3 1 d D . P . .
C2A C 0.366(3) 0.067(4) 0.1451(12) 0.26(3) Uiso 0.7 1 d D . P . .
O2 O 0.3931(9) 0.0891(13) 0.1903(9) 0.199(9) Uiso 1 1 d D . . . .
C3 C 0.2848(18) 0.432(3) -0.1044(16) 0.186(19) Uiso 0.7 1 d D . P . .
O3 O 0.3296(17) 0.407(2) -0.0686(15) 0.265(19) Uiso 0.7 1 d D . P . .
C4A C 0.2825(18) 0.299(3) 0.0943(13) 0.172(17) Uiso 0.7 1 d D . P . .
O4A O 0.2635(7) 0.3172(9) 0.1270(6) 0.090(5) Uiso 0.7 1 d D . P . .
C4B C 0.310(3) 0.269(4) 0.122(3) 0.11(2) Uiso 0.3 1 d D . P . .
O4B O 0.345(3) 0.235(5) 0.161(3) 0.25(4) Uiso 0.3 1 d D . P . .
C5A C -0.031(2) 0.661(3) 0.091(2) 0.22(3) Uiso 0.7 1 d D . P . .
O5 O -0.0067(15) 0.605(2) 0.0787(13) 0.225(15) Uiso 0.7 1 d D . P . .
C6 C 0.213(3) 0.409(3) -0.018(2) 0.24(3) Uiso 0.6 1 d D . P . .
O6A O 0.239(2) 0.470(3) 0.004(2) 0.139(19) Uiso 0.3 1 d D . P . .
O6B O 0.200(3) 0.469(3) -0.0003(13) 0.19(3) Uiso 0.3 1 d D . P . .
O7 O 0.0122(19) 0.344(2) 0.0012(16) 0.257(19) Uiso 0.7 1 d D . P . .
C7 C -0.026(3) 0.391(4) 0.003(3) 0.32(4) Uiso 0.7 1 d D . P . .
O8 O 0.5 0.247(3) 0.25 0.227(19) Uiso 0.8 2 d DS . P . .
C8 C 0.5491(9) 0.228(2) 0.2824(11) 0.087(12) 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 C16 77.1(7) . .
C18 W1 C15 146.0(5) . .
C16 W1 C15 76.6(5) . .
C18 W1 C13 70.5(5) . .
C16 W1 C13 128.0(5) . .
C15 W1 C13 143.6(4) . .
C18 W1 C11 141.0(5) . .
C16 W1 C11 133.0(5) . .
C15 W1 C11 72.9(3) . .
C13 W1 C11 70.9(3) . .
C18 W1 C12 101.3(6) . .
C16 W1 C12 71.8(5) . .
C15 W1 C12 90.6(4) . .
C13 W1 C12 76.0(4) . .
C11 W1 C12 73.7(4) . .
C18 W1 C17 75.4(5) . .
C16 W1 C17 71.7(5) . .
C15 W1 C17 76.1(4) . .
C13 W1 C17 132.9(4) . .
C11 W1 C17 131.4(4) . .
C12 W1 C17 143.2(4) . .
C18 W1 C14 95.2(6) . .
C16 W1 C14 144.0(5) . .
C15 W1 C14 93.4(4) . .
C13 W1 C14 79.6(4) . .
C11 W1 C14 73.2(3) . .
C12 W1 C14 143.8(4) . .
C17 W1 C14 72.3(4) . .
C27 W2 C26 76.9(5) . .
C27 W2 C22 79.5(4) . .
C26 W2 C22 146.3(4) . .
C27 W2 C25 144.7(4) . .
C26 W2 C25 87.2(4) . .
C22 W2 C25 98.7(4) . .
C27 W2 C28 73.1(4) . .
C26 W2 C28 76.2(4) . .
C22 W2 C28 74.1(4) . .
C25 W2 C28 72.6(4) . .
C27 W2 C23 125.0(4) . .
C26 W2 C23 72.2(4) . .
C22 W2 C23 141.5(3) . .
C25 W2 C23 77.6(4) . .
C28 W2 C23 137.1(4) . .
C27 W2 C24 71.0(4) . .
C26 W2 C24 110.1(4) . .
C22 W2 C24 84.1(4) . .
C25 W2 C24 144.2(4) . .
C28 W2 C24 140.7(4) . .
C23 W2 C24 78.5(4) . .
C27 W2 C21 134.4(4) . .
C26 W2 C21 141.9(4) . .
C22 W2 C21 70.8(3) . .
C25 W2 C21 75.2(3) . .
C28 W2 C21 127.3(4) . .
C23 W2 C21 71.2(3) . .
C24 W2 C21 72.1(3) . .
C37A W3 C36 76.6(7) . .
C37A W3 C34 89.0(6) . .
C36 W3 C34 144.8(4) . .
C37A W3 C32 146.0(5) . .
C36 W3 C32 81.0(5) . .
C34 W3 C32 95.0(4) . .
C37A W3 C33 107.5(6) . .
C36 W3 C33 70.3(4) . .
C34 W3 C33 144.7(3) . .
C32 W3 C33 88.2(4) . .
C37A W3 C31 139.8(5) . .
C36 W3 C31 135.9(5) . .
C34 W3 C31 73.7(3) . .
C32 W3 C31 73.0(3) . .
C33 W3 C31 73.8(3) . .
C37A W3 C38 75.0(5) . .
C36 W3 C38 72.9(4) . .
C34 W3 C38 72.4(4) . .
C32 W3 C38 74.1(4) . .
C33 W3 C38 141.2(4) . .
C31 W3 C38 129.6(4) . .
C37A W3 C35 69.4(5) . .
C36 W3 C35 121.1(5) . .
C34 W3 C35 81.5(3) . .
C32 W3 C35 144.6(4) . .
C33 W3 C35 75.9(4) . .
C31 W3 C35 72.3(4) . .
C38 W3 C35 135.9(4) . .
N31 Co1 N31 89.0(4) . 2_655
N31 Co1 N11 88.7(3) . .
N31 Co1 N11 176.1(3) 2_655 .
N31 Co1 N11 176.1(3) . 2_655
N31 Co1 N11 88.7(3) 2_655 2_655
N11 Co1 N11 93.8(4) . 2_655
N31 Co1 N21 90.1(3) . .
N31 Co1 N21 92.4(3) 2_655 .
N11 Co1 N21 90.8(3) . .
N11 Co1 N21 86.9(3) 2_655 .
N31 Co1 N21 92.4(3) . 2_655
N31 Co1 N21 90.1(3) 2_655 2_655
N11 Co1 N21 86.9(3) . 2_655
N11 Co1 N21 90.8(3) 2_655 2_655
N21 Co1 N21 176.5(4) . 2_655
N13 Co2 O63 175.7(4) . .
N13 Co2 O65 92.2(4) . .
O63 Co2 O65 84.7(4) . .
N13 Co2 N12 95.7(4) . 2_655
O63 Co2 N12 87.5(4) . 2_655
O65 Co2 N12 91.6(4) . 2_655
N13 Co2 N22 92.0(3) . .
O63 Co2 N22 90.8(4) . .
O65 Co2 N22 174.5(4) . .
N12 Co2 N22 91.4(4) 2_655 .
N13 Co2 O61 88.2(4) . .
O63 Co2 O61 88.5(4) . .
O65 Co2 O61 86.3(4) . .
N12 Co2 O61 175.6(4) 2_655 .
N22 Co2 O61 90.4(4) . .
N15 Fe5 N35 91.2(4) . .
N15 Fe5 O53 91.4(4) . .
N35 Fe5 O53 174.9(3) . .
N15 Fe5 N25 90.6(4) . 2_655
N35 Fe5 N25 94.7(3) . 2_655
O53 Fe5 N25 89.7(3) . 2_655
N15 Fe5 O55 177.4(4) . .
N35 Fe5 O55 88.9(4) . .
O53 Fe5 O55 88.3(4) . .
N25 Fe5 O55 91.9(4) 2_655 .
N15 Fe5 O51 92.8(4) . .
N35 Fe5 O51 89.2(4) . .
O53 Fe5 O51 86.2(3) . .
N25 Fe5 O51 174.7(3) 2_655 .
O55 Fe5 O51 84.6(4) . .
N32 Co3 O71 178.7(4) . .
N32 Co3 O75 91.1(4) . .
O71 Co3 O75 87.6(4) . .
N32 Co3 N33 90.4(3) . 2_655
O71 Co3 N33 89.8(3) . 2_655
O75 Co3 N33 89.0(4) . 2_655
N32 Co3 O73 91.1(3) . .
O71 Co3 O73 88.6(3) . .
O75 Co3 O73 85.2(3) . .
N33 Co3 O73 174.1(3) 2_655 .
N32 Co3 N23 91.5(3) . .
O71 Co3 N23 89.8(3) . .
O75 Co3 N23 173.3(3) . .
N33 Co3 N23 97.1(3) 2_655 .
O73 Co3 N23 88.5(3) . .
O41 Co4 N14 91.2(3) . .
O41 Co4 N24 174.1(4) . .
N14 Co4 N24 94.2(4) . .
O41 Co4 O43 85.6(4) . .
N14 Co4 O43 89.5(4) . .
N24 Co4 O43 92.1(4) . .
O41 Co4 O45 85.7(3) . .
N14 Co4 O45 174.3(3) . .
N24 Co4 O45 88.8(4) . .
O43 Co4 O45 85.5(4) . .
O41 Co4 N34 90.4(4) . .
N14 Co4 N34 91.5(4) . .
N24 Co4 N34 91.8(4) . .
O43 Co4 N34 175.9(4) . .
O45 Co4 N34 93.3(4) . .
N11 C11 W1 177.8(9) . .
C11 N11 Co1 175.4(8) . .
N12 C12 W1 176.8(10) . .
C12 N12 Co2 176.7(10) . 2_655
N13 C13 W1 178.4(9) . .
C13 N13 Co2 177.5(9) . .
N14 C14 W1 175.0(9) . .
C14 N14 Co4 175.8(8) . .
N15 C15 W1 175.6(10) . .
C15 N15 Fe5 175.4(10) . .
N16 C16 W1 178.3(17) . .
N17 C17 W1 178.2(10) . .
N18 C18 W1 178(2) . .
N21 C21 W2 177.1(8) . .
C21 N21 Co1 174.9(7) . .
N22 C22 W2 177.4(8) . .
C22 N22 Co2 173.1(8) . .
N23 C23 W2 176.3(9) . .
C23 N23 Co3 175.6(8) . .
N24 C24 W2 176.4(9) . .
C24 N24 Co4 174.9(10) . .
N25 C25 W2 175.3(10) . .
C25 N25 Co5 172.4(9) . 2_655
C25 N25 Fe5 172.4(9) . 2_655
N26 C26 W2 179.6(14) . .
N27B C27 W2 167.4(15) . .
N27A C27 W2 163.7(17) . .
N27B N27A C27 72(4) . .
N27A N27B C27 79(4) . .
N28 C28 W2 178.8(11) . .
N31 C31 W3 177.5(8) . .
C31 N31 Co1 178.0(8) . .
N32 C32 W3 177.6(9) . .
C32 N32 Co3 171.8(9) . .
N33 C33 W3 177.5(9) . .
C33 N33 Fe3 175.3(8) . 2_655
C33 N33 Co3 175.3(8) . 2_655
N34 C34 W3 175.3(9) . .
C34 N34 Co4 172.8(9) . .
N35 C35 W3 178.7(10) . .
C35 N35 Fe5 178.8(10) . .
N36B C36 W3 153(3) . .
N36A C36 W3 169.6(19) . .
N36B N36A C36 71(6) . .
N36A N36B C36 72(5) . .
N37A C37A W3 179(2) . .
N38 C38 W3 178.0(12) . .
C42A O41 Co4 129.9(10) . .
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 Co4 128(5) . .
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 Co4 131.4(15) . .
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 125(2) . .
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 127.4(7) . .
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 120.7(15) . .
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 122.7(10) . .
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 126.6(8) . .
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 128.0(11) . .
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 Co3 126.6(8) . .
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 . .
C74 O73 Co3 127.3(8) . .
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 Co3 138(2) . .
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 . .
C2A C2B O2 63.8(19) . .
C2B C2A O2 64.2(19) . .
C2A O2 C2B 52(4) . .
C4B C4A O4A 83(4) . .
C4A C4B O4B 174(9) . .
C4A C4B O4A 57(3) . .
O4B C4B O4A 118(6) . .
O6A C6 O6B 45(4) . .
O6B O6A C6 67.7(19) . .
O6A O6B C6 67.4(19) . .
C8 O8 C8 151(6) . 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 2.119(15) .
W1 C16 2.151(14) .
W1 C15 2.163(11) .
W1 C13 2.166(11) .
W1 C11 2.167(9) .
W1 C12 2.176(10) .
W1 C17 2.180(11) .
W1 C14 2.182(10) .
W2 C27 2.147(11) .
W2 C26 2.155(11) .
W2 C22 2.158(9) .
W2 C25 2.168(9) .
W2 C28 2.181(11) .
W2 C23 2.183(10) .
W2 C24 2.201(11) .
W2 C21 2.217(8) .
W3 C37A 2.117(16) .
W3 C36 2.138(12) .
W3 C34 2.155(10) .
W3 C32 2.162(12) .
W3 C33 2.168(10) .
W3 C31 2.168(9) .
W3 C38 2.173(11) .
W3 C35 2.194(10) .
Co1 N31 2.082(8) .
Co1 N31 2.083(8) 2_655
Co1 N11 2.086(7) .
Co1 N11 2.086(7) 2_655
Co1 N21 2.089(7) .
Co1 N21 2.089(7) 2_655
Co2 N13 2.091(10) .
Co2 O63 2.096(9) .
Co2 O65 2.104(9) .
Co2 N12 2.114(9) 2_655
Co2 N22 2.120(10) .
Co2 O61 2.146(8) .
Fe5 N15 2.107(9) .
Fe5 N35 2.110(10) .
Fe5 O53 2.110(8) .
Fe5 N25 2.114(9) 2_655
Fe5 O55 2.115(9) .
Fe5 O51 2.143(8) .
Co3 N32 2.102(10) .
Co3 O71 2.107(8) .
Co3 O75 2.115(9) .
Co3 N33 2.130(8) 2_655
Co3 O73 2.132(7) .
Co3 N23 2.134(9) .
Co4 O41 2.092(8) .
Co4 N14 2.098(9) .
Co4 N24 2.099(10) .
Co4 O43 2.125(8) .
Co4 O45 2.135(8) .
Co4 N34 2.141(10) .
C11 N11 1.130(11) .
C12 N12 1.132(13) .
N12 Co2 2.114(9) 2_655
C13 N13 1.142(14) .
C14 N14 1.140(13) .
C15 N15 1.163(14) .
C16 N16 1.17(2) .
C17 N17 1.135(14) .
C18 N18 1.14(2) .
C21 N21 1.067(10) .
C22 N22 1.133(13) .
C23 N23 1.121(12) .
C24 N24 1.111(14) .
C25 N25 1.128(12) .
N25 Co5 2.114(9) 2_655
N25 Fe5 2.114(9) 2_655
C26 N26 1.116(14) .
C27 N27B 1.21(2) .
C27 N27A 1.25(3) .
N27A N27B 0.60(3) .
C28 N28 1.147(14) .
C31 N31 1.127(11) .
C32 N32 1.165(14) .
C33 N33 1.143(12) .
N33 Fe3 2.130(8) 2_655
N33 Co3 2.130(8) 2_655
C34 N34 1.157(13) .
C35 N35 1.110(13) .
C36 N36B 1.16(6) .
C36 N36A 1.17(2) .
N36A N36B 0.75(6) .
C37A N37A 1.15(2) .
C38 N38 1.134(14) .
O41 C42A 1.43(2) .
C42A H42A 0.97 .
C42A H42B 0.97 .
C42A H42C 0.97 .
O43 C44A 1.429(10) .
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 1.37(4) .
C46A H46A 0.97 .
C46A H46B 0.97 .
C46A H46C 0.97 .
O51 C52A 1.43(4) .
C52A H52A 0.97 .
C52A H52B 0.97 .
C52A H52C 0.97 .
O53 C54 1.408(15) .
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 1.39(3) .
C56A H56A 0.97 .
C56A H56B 0.97 .
C56A H56C 0.97 .
O61 C62 1.41(2) .
C62 H62A 0.97 .
C62 H62B 0.97 .
C62 H62C 0.97 .
O63 C64 1.442(17) .
C64 H64A 0.97 .
C64 H64B 0.97 .
C64 H64C 0.97 .
O65 C66 1.43(2) .
C66 H66A 0.97 .
C66 H66B 0.97 .
C66 H66C 0.97 .
O71 C72 1.451(16) .
C72 H72A 0.97 .
C72 H72B 0.97 .
C72 H72C 0.97 .
O73 C74 1.393(17) .
C74 H74A 0.97 .
C74 H74B 0.97 .
C74 H74C 0.97 .
O75 C76A 1.37(5) .
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 1.428(10) .
C2B C2A 1.25(8) .
C2B O2 1.429(10) .
C2A O2 1.424(10) .
C3 O3 1.431(10) .
C4A C4B 1.09(8) .
C4A O4A 1.429(10) .
O4A C4B 1.69(7) .
C4B O4B 1.433(10) .
C5A O5 1.433(10) .
C6 O6A 1.427(10) .
C6 O6B 1.430(10) .
O6A O6B 1.09(8) .
O7 C7 1.433(10) .
O8 C8 1.428(10) .
O8 C8 1.428(10) 2_655
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
W2 C27 N27A N27B 170(4)
W2 C27 N27B N27A -167(5)
W3 C36 N36A N36B 171(7)
W3 C36 N36B N36A -177(3)
C4A O4A C4B O4B 175(11)
