#------------------------------------------------------------------------------
#$Date: 2019-11-25 08:48:01 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240558 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/99/4129917.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_4129917
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             2015-05-14T15:20:30-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.3110(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.5736(5)
_cell_length_b                   18.8126(4)
_cell_length_c                   32.1223(6)
_cell_measurement_reflns_used    75781
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.474
_cell_measurement_theta_min      3.008
_cell_measurement_wavelength     0.71075
_cell_volume                     15736.0(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      130(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0575
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       41
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            75781
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_min         3.008
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.279
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6063
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.66
_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         1.738
_refine_diff_density_min         -2.166
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     775
_refine_ls_number_reflns         17960
_refine_ls_number_restraints     115
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.07
_refine_ls_R_factor_gt           0.0493
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0531P)²+208.9198P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1159
_refine_ls_wR_factor_ref         0.1321
_reflns_Friedel_coverage         0
_reflns_number_gt                13865
_reflns_number_total             17960
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b11924_si_003.cif
_cod_data_source_block           Co3Fe6W6_LT
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4129917
_shelx_estimated_absorpt_t_min   0.418
_shelx_estimated_absorpt_t_max   0.62
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 0.42028(2) 0.83572(2) 0.11976(2) 0.03406(9) Uani 1 1 d . . . . .
W2 W 0.67611(2) 0.66013(2) 0.23606(2) 0.02803(8) Uani 1 1 d . . . . .
W3 W 0.44074(2) 0.44611(2) 0.12569(2) 0.02846(8) Uani 1 1 d . . . . .
Co1 Co 0.5 0.64675(7) 0.25 0.0198(2) Uani 1 2 d S T P . .
Co2 Co 0.60683(4) 0.92283(6) 0.23355(4) 0.0377(3) Uani 0.5 1 d . . P . .
Fe2 Fe 0.60683(4) 0.92283(6) 0.23355(4) 0.0377(3) Uani 0.5 1 d . . P . .
Fe5 Fe 0.28356(4) 0.62576(6) 0.08831(4) 0.0342(2) Uani 1 1 d . . . . .
Fe3 Fe 0.63020(4) 0.38616(6) 0.24764(4) 0.0282(2) Uani 1 1 d . . . . .
Fe4 Fe 0.52818(4) 0.65273(6) 0.06777(4) 0.0381(3) Uani 0.5 1 d . . P . .
Co4 Co 0.52818(4) 0.65273(6) 0.06777(4) 0.0381(3) Uani 0.5 1 d . . P . .
C11 C 0.4542(2) 0.7570(4) 0.1738(2) 0.0266(14) Uani 1 1 d . . . . .
N11 N 0.4738(2) 0.7173(3) 0.2026(2) 0.0263(12) Uani 1 1 d . . . . .
C12 C 0.4094(3) 0.8764(4) 0.1781(3) 0.0358(17) Uani 1 1 d . . . . .
N12 N 0.4052(2) 0.8969(4) 0.2094(3) 0.0429(17) Uani 1 1 d . . . . .
C13 C 0.4943(3) 0.8737(4) 0.1655(3) 0.0345(17) Uani 1 1 d . . . . .
N13 N 0.5339(2) 0.8940(4) 0.1894(3) 0.0410(16) Uani 1 1 d . . . . .
C14 C 0.4665(3) 0.7685(4) 0.0983(2) 0.0338(16) Uani 1 1 d . . . . .
N14 N 0.4904(3) 0.7304(4) 0.0866(2) 0.0382(15) Uani 1 1 d . . . . .
C15 C 0.3629(3) 0.7545(5) 0.1083(3) 0.0387(18) Uani 1 1 d . . . . .
N15 N 0.3324(3) 0.7119(4) 0.1002(2) 0.0468(18) Uani 1 1 d . . . . .
C16 C 0.3485(5) 0.8944(8) 0.0956(5) 0.087(4) Uani 1 1 d . U . . .
N16 N 0.3090(6) 0.9235(10) 0.0812(5) 0.161(7) Uani 1 1 d . U . . .
C17 C 0.3822(3) 0.8268(5) 0.0464(3) 0.047(2) Uani 1 1 d . . . . .
N17 N 0.3607(3) 0.8216(5) 0.0071(3) 0.063(2) Uani 1 1 d . . . . .
C18 C 0.4368(6) 0.9319(7) 0.0951(4) 0.092(4) Uani 1 1 d . U . . .
N18 N 0.4467(7) 0.9840(9) 0.0824(5) 0.172(7) Uani 1 1 d . U . . .
C21 C 0.6034(3) 0.6546(4) 0.2434(2) 0.0244(14) Uani 1 1 d . U . . .
N21 N 0.5653(2) 0.6492(3) 0.24619(19) 0.0263(12) Uani 1 1 d . U . . .
C22 C 0.6479(3) 0.7652(4) 0.2325(3) 0.0352(17) Uani 1 1 d . U . . .
N22 N 0.6338(3) 0.8232(4) 0.2308(3) 0.0452(17) Uani 1 1 d . . . . .
C23 C 0.6560(3) 0.5491(4) 0.2356(3) 0.0305(15) Uani 1 1 d . . . . .
N23 N 0.6469(2) 0.4912(4) 0.2388(2) 0.0369(15) Uani 1 1 d . . . . .
C24 C 0.6189(3) 0.6479(4) 0.1674(3) 0.0345(17) Uani 1 1 d . U . . .
N24 N 0.5875(3) 0.6456(4) 0.1309(2) 0.0420(17) Uani 1 1 d . . . . .
C25 C 0.6972(3) 0.6393(4) 0.3064(3) 0.0312(16) Uani 1 1 d . . . . .
N25 N 0.7073(2) 0.6272(4) 0.3447(2) 0.0409(16) Uani 1 1 d . . . . .
C26 C 0.7394(4) 0.5970(5) 0.2390(3) 0.048(2) Uani 1 1 d . U . . .
N26 N 0.7740(3) 0.5627(5) 0.2412(4) 0.077(3) Uani 1 1 d . U . . .
C27 C 0.7016(4) 0.7087(6) 0.1878(4) 0.064(3) Uani 1 1 d . U . . .
N27A N 0.7187(8) 0.7526(12) 0.1699(8) 0.071(6) Uani 0.5 1 d . U P A 1
N27B N 0.7158(8) 0.7213(11) 0.1583(7) 0.058(5) Uiso 0.5 1 d . . P A 2
C28 C 0.7418(3) 0.7254(4) 0.2755(3) 0.0407(19) Uani 1 1 d . . . . .
N28 N 0.7766(3) 0.7615(4) 0.2946(3) 0.055(2) Uani 1 1 d . . . . .
C31 C 0.4656(2) 0.5301(4) 0.1773(2) 0.0271(14) Uani 1 1 d . . . . .
N31 N 0.4773(2) 0.5741(3) 0.20407(19) 0.0255(12) Uani 1 1 d . . . . .
C32 C 0.5146(3) 0.4151(4) 0.1755(2) 0.0273(15) Uani 1 1 d . . . . .
N32 N 0.5551(2) 0.3976(3) 0.2013(2) 0.0344(14) Uani 1 1 d . . . . .
C33 C 0.4084(3) 0.4196(4) 0.1731(3) 0.0335(17) Uani 1 1 d . . . . .
N33 N 0.3907(2) 0.4067(3) 0.1988(2) 0.0343(14) Uani 1 1 d . . . . .
C34 C 0.4705(3) 0.5294(4) 0.0975(2) 0.0321(16) Uani 1 1 d . U . . .
N34 N 0.4881(3) 0.5730(4) 0.0834(2) 0.0435(17) Uani 1 1 d . . . . .
C35 C 0.3772(3) 0.5188(5) 0.1092(3) 0.0373(17) Uani 1 1 d . U . . .
N35 N 0.3434(3) 0.5565(4) 0.1011(2) 0.0469(18) Uani 1 1 d . . . . .
C36 C 0.4295(6) 0.3364(6) 0.1253(5) 0.091(5) Uani 1 1 d . . . . .
N36A N 0.4331(7) 0.2722(9) 0.1350(6) 0.090(5) Uani 0.7 1 d . U P . .
N36B N 0.3989(15) 0.282(2) 0.1080(13) 0.080(10) Uiso 0.3 1 d . . P . .
C37A C 0.3834(5) 0.4244(8) 0.0603(5) 0.099(4) Uani 1 1 d . U . . .
N37A N 0.3525(7) 0.4176(10) 0.0227(5) 0.186(8) Uani 1 1 d . U . . .
C38 C 0.4792(3) 0.3971(5) 0.0878(3) 0.043(2) Uani 1 1 d . . . . .
N38 N 0.4997(4) 0.3717(5) 0.0671(3) 0.066(2) Uani 1 1 d . . . . .
O41 O 0.4740(2) 0.6567(4) 0.00139(19) 0.0532(17) Uani 1 1 d . . . B 1
C42A C 0.4255(7) 0.6901(12) -0.0164(7) 0.049(5) Uiso 0.5 1 d . . P B 1
H42A H 0.4078 0.6795 0.003 0.074 Uiso 0.5 1 calc R U P B 1
H42B H 0.4053 0.6728 -0.047 0.074 Uiso 0.5 1 calc R U P B 1
H42C H 0.4299 0.7412 -0.0173 0.074 Uiso 0.5 1 calc R U P B 1
O43 O 0.5662(3) 0.7303(4) 0.0476(3) 0.065(2) Uani 1 1 d D . . C 1
C44A C 0.6194(5) 0.7363(18) 0.0569(11) 0.165(12) Uiso 0.7 1 d D . P C 1
H44A H 0.6249 0.7789 0.0425 0.248 Uiso 0.35 1 calc R U P C 1
H44B H 0.6394 0.7391 0.0896 0.248 Uiso 0.35 1 calc R U P C 1
H44C H 0.63 0.695 0.0449 0.248 Uiso 0.35 1 calc R U P C 1
H44D H 0.638 0.6964 0.0755 0.248 Uiso 0.35 1 calc R U P C 1
H44E H 0.6234 0.7363 0.0284 0.248 Uiso 0.35 1 calc R U P C 1
H44F H 0.6329 0.7803 0.0732 0.248 Uiso 0.35 1 calc R U P C 1
O45 O 0.5659(3) 0.5803(4) 0.0428(2) 0.0576(17) Uani 1 1 d . . . D 1
C46A C 0.5551(9) 0.5096(12) 0.0308(8) 0.062(5) Uiso 0.5 1 d . . P D 1
H46A H 0.5671 0.4976 0.0074 0.093 Uiso 0.5 1 calc R U P D 1
H46B H 0.5184 0.5019 0.019 0.093 Uiso 0.5 1 calc R U P D 1
H46C H 0.5725 0.4799 0.0574 0.093 Uiso 0.5 1 calc R U P D 1
O51 O 0.2685(2) 0.6227(4) 0.0189(2) 0.0587(18) Uani 1 1 d . . . E 1
C52A C 0.2668(11) 0.6812(15) -0.0063(9) 0.086(8) Uiso 0.5 1 d . . P E 1
H52A H 0.2503 0.7197 0.0027 0.129 Uiso 0.5 1 calc R U P E 1
H52B H 0.2473 0.6706 -0.0384 0.129 Uiso 0.5 1 calc R U P E 1
H52C H 0.3014 0.695 -0.0012 0.129 Uiso 0.5 1 calc R U P E 1
O53 O 0.2209(2) 0.6926(4) 0.07112(19) 0.0491(15) Uani 1 1 d . . . F 1
C54 C 0.2168(4) 0.7517(6) 0.0965(4) 0.068(3) Uiso 1 1 d . . . F 1
H54A H 0.1834 0.7737 0.0808 0.102 Uiso 0.5 1 calc R U P F 1
H54B H 0.2206 0.7361 0.1266 0.102 Uiso 0.5 1 calc R U P F 1
H54C H 0.2434 0.7859 0.0997 0.102 Uiso 0.5 1 calc R U P F 1
H54D H 0.2483 0.7567 0.1239 0.102 Uiso 0.5 1 calc R U P F 1
H54E H 0.211 0.7944 0.0781 0.102 Uiso 0.5 1 calc R U P F 1
H54F H 0.1882 0.7446 0.105 0.102 Uiso 0.5 1 calc R U P F 1
O55 O 0.2340(3) 0.5401(4) 0.0737(3) 0.0644(19) Uani 1 1 d D . . G 1
C56A C 0.2506(9) 0.4759(12) 0.1078(8) 0.110(7) Uiso 0.7 1 d . . P G 1
H56A H 0.2712 0.4432 0.0991 0.165 Uiso 1 1 calc R U . G 1
H56B H 0.2203 0.4516 0.1069 0.165 Uiso 1 1 calc R U . G 1
H56C H 0.2706 0.4932 0.1385 0.165 Uiso 1 1 calc R U . G 1
O61 O 0.6208(3) 0.9545(4) 0.1776(3) 0.065(2) Uani 1 1 d . . . H 1
C62 C 0.6069(6) 0.9087(8) 0.1371(5) 0.097(4) Uiso 1 1 d . . . H 1
H62A H 0.6107 0.8592 0.1465 0.146 Uiso 1 1 calc R U . H 1
H62B H 0.6294 0.9189 0.122 0.146 Uiso 1 1 calc R U . H 1
H62C H 0.5716 0.9178 0.1163 0.146 Uiso 1 1 calc R U . H 1
O63 O 0.6781(2) 0.9578(4) 0.2751(3) 0.0597(18) Uani 1 1 d . . . I 1
C64 C 0.7135(4) 0.9224(6) 0.3147(4) 0.067(3) Uiso 1 1 d . . . I 1
H64A H 0.7218 0.9528 0.3412 0.1 Uiso 1 1 calc R U . I 1
H64B H 0.7446 0.9114 0.3107 0.1 Uiso 1 1 calc R U . I 1
H64C H 0.6982 0.8786 0.3192 0.1 Uiso 1 1 calc R U . I 1
O65 O 0.5850(3) 1.0264(3) 0.2360(3) 0.0615(18) Uani 1 1 d . . . J 1
C66 C 0.5353(6) 1.0540(9) 0.2078(6) 0.117(5) Uiso 1 1 d . . . J 1
H66A H 0.5285 1.0468 0.1759 0.176 Uiso 1 1 calc R U . J 1
H66B H 0.5343 1.1044 0.2137 0.176 Uiso 1 1 calc R U . J 1
H66C H 0.5095 1.0294 0.2147 0.176 Uiso 1 1 calc R U . J 1
O71 O 0.7068(2) 0.3717(3) 0.2931(2) 0.0501(15) Uani 1 1 d . . . K 1
C72 C 0.7499(4) 0.4025(6) 0.2873(4) 0.068(3) Uiso 1 1 d . . . K 1
H72A H 0.7815 0.3885 0.3126 0.101 Uiso 0.5 1 calc R U P K 1
H72B H 0.7502 0.3858 0.2589 0.101 Uiso 0.5 1 calc R U P K 1
H72C H 0.7469 0.4539 0.2866 0.101 Uiso 0.5 1 calc R U P K 1
H72D H 0.7376 0.4303 0.2594 0.101 Uiso 0.5 1 calc R U P K 1
H72E H 0.7689 0.433 0.3132 0.101 Uiso 0.5 1 calc R U P K 1
H72F H 0.7722 0.3649 0.2855 0.101 Uiso 0.5 1 calc R U P K 1
O73 O 0.6516(2) 0.3584(3) 0.19500(19) 0.0448(14) Uani 1 1 d . . . L 1
C74 C 0.6352(4) 0.3916(6) 0.1518(4) 0.065(3) Uiso 1 1 d . . . L 1
H74A H 0.5984 0.3861 0.1354 0.097 Uiso 1 1 calc R U . L 1
H74B H 0.6523 0.3698 0.1345 0.097 Uiso 1 1 calc R U . L 1
H74C H 0.6437 0.4418 0.1559 0.097 Uiso 1 1 calc R U . L 1
O75 O 0.6215(3) 0.2787(3) 0.2555(2) 0.0574(17) Uani 1 1 d . . . M 1
C76A C 0.6457(13) 0.2179(18) 0.2638(12) 0.146(12) Uiso 0.6 1 d . . P M 1
H76A H 0.6225 0.1804 0.2638 0.218 Uiso 0.5 1 calc R U P M 1
H76B H 0.6579 0.2084 0.2402 0.218 Uiso 0.5 1 calc R U P M 1
H76C H 0.6747 0.2199 0.2933 0.218 Uiso 0.5 1 calc R U P M 1
H76D H 0.6809 0.2254 0.2678 0.218 Uiso 0.3 1 calc R U P M 1
H76E H 0.6455 0.1973 0.2914 0.218 Uiso 0.3 1 calc R U P M 1
H76F H 0.6287 0.1859 0.2383 0.218 Uiso 0.3 1 calc R U P M 1
C42B C 0.4182(8) 0.6588(12) -0.0116(7) 0.050(5) Uiso 0.5 1 d . . P N 2
C44B C 0.596(2) 0.789(3) 0.0818(17) 0.097(14) Uiso 0.3 1 d . . P O 2
C46B C 0.5863(12) 0.5165(17) 0.0633(10) 0.093(8) Uiso 0.5 1 d . . P P 2
C52B C 0.3102(10) 0.6144(14) 0.0026(9) 0.077(7) Uiso 0.5 1 d . . P Q 2
C56B C 0.184(2) 0.538(3) 0.0794(19) 0.110(17) Uiso 0.3 1 d . . P R 2
C76B C 0.6149(14) 0.221(2) 0.2203(12) 0.088(10) Uiso 0.4 1 d . . P S 2
C1 C 0.1517(9) 0.6072(17) 0.1363(11) 0.154(11) Uiso 0.7 1 d D . P . .
O1 O 0.1070(5) 0.5774(8) 0.1397(5) 0.131(4) Uiso 0.9 1 d D . P . .
C2B C 0.3309(12) 0.085(4) 0.1517(17) 0.15(2) Uiso 0.3 1 d D . P T 1
C2A C 0.3942(12) 0.0754(17) 0.1492(9) 0.151(11) Uiso 0.7 1 d D . P U 2
O2 O 0.3818(7) 0.0859(9) 0.1869(6) 0.178(6) Uiso 1 1 d D . . U 2
C3 C 0.2915(11) 0.4334(16) -0.1008(10) 0.142(10) Uiso 0.7 1 d D . P . .
O3 O 0.3363(11) 0.4038(17) -0.0651(10) 0.240(13) Uiso 0.7 1 d D . P . .
C4A C 0.2928(11) 0.2961(17) 0.1032(10) 0.146(10) Uiso 0.7 1 d D . P V 1
O4A O 0.2634(6) 0.3180(9) 0.1280(5) 0.110(5) Uiso 0.7 1 d D . P V 1
C4B C 0.3110(16) 0.254(3) 0.1225(14) 0.094(14) Uiso 0.3 1 d D . P W 2
O4B O 0.3513(12) 0.2189(18) 0.1594(11) 0.098(10) Uiso 0.3 1 d D . P W 2
C5A C -0.0309(14) 0.6635(17) 0.0884(13) 0.179(14) Uiso 0.7 1 d D . P . .
O5 O -0.0012(9) 0.6099(13) 0.0783(8) 0.182(9) Uiso 0.7 1 d D . P . .
C6 C 0.2180(15) 0.442(2) -0.0056(15) 0.182(16) Uiso 0.6 1 d D . P . .
O6A O 0.250(2) 0.490(3) -0.017(2) 0.22(3) Uiso 0.3 1 d D . P X 1
O6B O 0.1731(11) 0.4745(18) -0.0040(8) 0.117(12) Uiso 0.3 1 d D . P X 2
O7 O 0.0184(10) 0.3456(13) 0.0034(9) 0.194(10) Uiso 0.7 1 d D . P . .
C7 C -0.0137(16) 0.395(2) 0.0139(16) 0.126(15) Uiso 0.4 1 d D . P . .
O8 O 0.5 0.2677(17) 0.25 0.197(12) Uiso 0.8 2 d DS . P . .
C8 C 0.5434(9) 0.2253(13) 0.2737(9) 0.172(10) Uiso 0.9 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 97.0(5) . .
C18 W1 C13 70.1(4) . .
C14 W1 C13 81.5(3) . .
C18 W1 C17 75.3(4) . .
C14 W1 C17 72.6(3) . .
C13 W1 C17 133.4(3) . .
C18 W1 C15 144.8(4) . .
C14 W1 C15 93.0(3) . .
C13 W1 C15 145.0(3) . .
C17 W1 C15 75.7(3) . .
C18 W1 C12 99.0(5) . .
C14 W1 C12 144.8(3) . .
C13 W1 C12 75.0(3) . .
C17 W1 C12 141.9(3) . .
C15 W1 C12 91.7(3) . .
C18 W1 C16 75.8(6) . .
C14 W1 C16 143.4(4) . .
C13 W1 C16 126.6(4) . .
C17 W1 C16 70.8(4) . .
C15 W1 C16 76.1(5) . .
C12 W1 C16 71.3(4) . .
C18 W1 C11 141.9(4) . .
C14 W1 C11 74.0(3) . .
C13 W1 C11 72.0(3) . .
C17 W1 C11 132.5(3) . .
C15 W1 C11 73.3(3) . .
C12 W1 C11 74.1(3) . .
C16 W1 C11 132.4(4) . .
C22 W2 C25 99.4(3) . .
C22 W2 C26 145.0(3) . .
C25 W2 C26 89.2(3) . .
C22 W2 C24 86.2(3) . .
C25 W2 C24 146.7(3) . .
C26 W2 C24 105.0(3) . .
C22 W2 C28 73.8(3) . .
C25 W2 C28 71.5(3) . .
C26 W2 C28 77.0(3) . .
C24 W2 C28 140.5(3) . .
C22 W2 C23 143.6(3) . .
C25 W2 C23 77.7(3) . .
C26 W2 C23 71.3(3) . .
C24 W2 C23 78.6(3) . .
C28 W2 C23 135.7(3) . .
C22 W2 C27 78.5(4) . .
C25 W2 C27 143.8(4) . .
C26 W2 C27 74.9(4) . .
C24 W2 C27 69.5(4) . .
C28 W2 C27 73.3(4) . .
C23 W2 C27 124.6(4) . .
C22 W2 C21 72.1(3) . .
C25 W2 C21 75.1(3) . .
C26 W2 C21 142.6(3) . .
C24 W2 C21 75.5(3) . .
C28 W2 C21 126.7(3) . .
C23 W2 C21 72.2(2) . .
C27 W2 C21 135.3(3) . .
C36 W3 C37A 75.4(6) . .
C36 W3 C32 80.6(5) . .
C37A W3 C32 144.8(4) . .
C36 W3 C33 70.3(4) . .
C37A W3 C33 106.2(5) . .
C32 W3 C33 89.2(3) . .
C36 W3 C34 143.6(4) . .
C37A W3 C34 90.1(5) . .
C32 W3 C34 94.3(3) . .
C33 W3 C34 146.1(3) . .
C36 W3 C38 71.8(4) . .
C37A W3 C38 73.8(4) . .
C32 W3 C38 74.4(3) . .
C33 W3 C38 140.6(3) . .
C34 W3 C38 72.1(3) . .
C36 W3 C35 120.8(5) . .
C37A W3 C35 69.3(4) . .
C32 W3 C35 145.9(3) . .
C33 W3 C35 75.9(3) . .
C34 W3 C35 82.7(3) . .
C38 W3 C35 134.9(3) . .
C36 W3 C31 136.0(4) . .
C37A W3 C31 140.7(4) . .
C32 W3 C31 73.6(3) . .
C33 W3 C31 74.3(3) . .
C34 W3 C31 74.4(3) . .
C38 W3 C31 131.0(3) . .
C35 W3 C31 72.9(3) . .
N31 Co1 N31 89.1(3) . 2_655
N31 Co1 N21 89.9(2) . .
N31 Co1 N21 92.0(2) 2_655 .
N31 Co1 N21 92.0(2) . 2_655
N31 Co1 N21 89.9(2) 2_655 2_655
N21 Co1 N21 177.3(3) . 2_655
N31 Co1 N11 177.1(2) . 2_655
N31 Co1 N11 89.1(2) 2_655 2_655
N21 Co1 N11 87.9(2) . 2_655
N21 Co1 N11 90.3(2) 2_655 2_655
N31 Co1 N11 89.1(2) . .
N31 Co1 N11 177.1(2) 2_655 .
N21 Co1 N11 90.3(2) . .
N21 Co1 N11 87.9(2) 2_655 .
N11 Co1 N11 92.8(3) 2_655 .
O63 Co2 N22 91.8(3) . .
O63 Co2 N13 176.1(3) . .
N22 Co2 N13 91.3(3) . .
O63 Co2 O65 84.6(3) . .
N22 Co2 O65 175.3(3) . .
N13 Co2 O65 92.3(3) . .
O63 Co2 N12 88.9(3) . 2_655
N22 Co2 N12 91.5(3) . 2_655
N13 Co2 N12 93.4(3) . 2_655
O65 Co2 N12 91.4(3) . 2_655
O63 Co2 O61 88.7(3) . .
N22 Co2 O61 90.8(3) . .
N13 Co2 O61 88.8(3) . .
O65 Co2 O61 86.1(3) . .
N12 Co2 O61 176.7(3) 2_655 .
N35 Fe5 N25 93.6(3) . 2_655
N35 Fe5 O55 89.2(3) . .
N25 Fe5 O55 91.6(3) 2_655 .
N35 Fe5 O53 176.1(3) . .
N25 Fe5 O53 89.7(2) 2_655 .
O55 Fe5 O53 88.7(3) . .
N35 Fe5 N15 91.0(3) . .
N25 Fe5 N15 90.7(3) 2_655 .
O55 Fe5 N15 177.7(3) . .
O53 Fe5 N15 91.0(3) . .
N35 Fe5 O51 89.1(3) . .
N25 Fe5 O51 175.7(3) 2_655 .
O55 Fe5 O51 85.2(3) . .
O53 Fe5 O51 87.5(3) . .
N15 Fe5 O51 92.6(3) . .
N32 Fe3 O75 92.8(3) . .
N32 Fe3 N33 90.6(2) . 2_655
O75 Fe3 N33 89.5(3) . 2_655
N32 Fe3 N23 91.8(3) . .
O75 Fe3 N23 173.1(3) . .
N33 Fe3 N23 95.6(3) 2_655 .
N32 Fe3 O73 90.4(2) . .
O75 Fe3 O73 86.8(3) . .
N33 Fe3 O73 176.2(2) 2_655 .
N23 Fe3 O73 88.1(3) . .
N32 Fe3 O71 177.9(3) . .
O75 Fe3 O71 86.1(3) . .
N33 Fe3 O71 91.2(3) 2_655 .
N23 Fe3 O71 89.2(2) . .
O73 Fe3 O71 87.8(2) . .
N24 Fe4 N14 94.4(3) . .
N24 Fe4 O41 173.8(3) . .
N14 Fe4 O41 91.0(3) . .
N24 Fe4 N34 91.6(3) . .
N14 Fe4 N34 92.0(3) . .
O41 Fe4 N34 91.2(3) . .
N24 Fe4 O43 91.7(3) . .
N14 Fe4 O43 89.8(3) . .
O41 Fe4 O43 85.3(3) . .
N34 Fe4 O43 176.2(3) . .
N24 Fe4 O45 89.4(3) . .
N14 Fe4 O45 174.0(3) . .
O41 Fe4 O45 85.0(3) . .
N34 Fe4 O45 92.5(3) . .
O43 Fe4 O45 85.5(3) . .
N11 C11 W1 177.2(6) . .
C11 N11 Co1 174.1(5) . .
N12 C12 W1 177.9(7) . .
C12 N12 Fe2 173.1(7) . 2_655
C12 N12 Co2 173.1(7) . 2_655
N13 C13 W1 179.1(7) . .
C13 N13 Co2 175.7(7) . .
N14 C14 W1 177.7(7) . .
C14 N14 Fe4 172.9(6) . .
N15 C15 W1 176.8(8) . .
C15 N15 Fe5 173.3(7) . .
N16 C16 W1 177.0(16) . .
N17 C17 W1 178.2(9) . .
N18 C18 W1 178.8(15) . .
N21 C21 W2 177.2(6) . .
C21 N21 Co1 176.1(6) . .
N22 C22 W2 178.1(7) . .
C22 N22 Co2 173.7(7) . .
N23 C23 W2 174.9(7) . .
C23 N23 Fe3 177.2(7) . .
N24 C24 W2 175.9(7) . .
C24 N24 Fe4 172.9(7) . .
N25 C25 W2 178.0(6) . .
C25 N25 Fe5 167.6(7) . 2_655
N26 C26 W2 179.2(10) . .
N27B C27 W2 166.4(14) . .
N27A C27 W2 160.5(15) . .
N28 C28 W2 176.8(8) . .
N31 C31 W3 178.2(6) . .
C31 N31 Co1 177.5(6) . .
N32 C32 W3 177.6(6) . .
C32 N32 Fe3 169.4(6) . .
N33 C33 W3 178.6(7) . .
C33 N33 Fe3 171.5(6) . 2_655
N34 C34 W3 177.5(7) . .
C34 N34 Fe4 171.4(7) . .
N35 C35 W3 178.7(8) . .
C35 N35 Fe5 178.3(8) . .
N36A C36 N36B 47.2(17) . .
N36A C36 W3 164.5(17) . .
N36B C36 W3 148(2) . .
N36B N36A C36 70(3) . .
N36A N36B C36 63(2) . .
N37A C37A W3 174.4(18) . .
N38 C38 W3 179.0(8) . .
C42A O41 Fe4 129.0(9) . .
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 129.7(14) . .
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 130.1(10) . .
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 123.8(13) . .
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 126.4(6) . .
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 117.4(10) . .
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 121.2(8) . .
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 125.9(6) . .
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 123.8(8) . .
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 124.2(6) . .
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 126.5(6) . .
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 143.3(16) . .
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 . .
C8 O8 C8 111(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 2.105(11) .
W1 C14 2.139(8) .
W1 C13 2.141(8) .
W1 C17 2.158(9) .
W1 C15 2.159(8) .
W1 C12 2.163(8) .
W1 C16 2.171(13) .
W1 C11 2.182(7) .
W2 C22 2.121(8) .
W2 C25 2.122(8) .
W2 C26 2.132(9) .
W2 C24 2.149(8) .
W2 C28 2.163(8) .
W2 C23 2.165(8) .
W2 C27 2.168(10) .
W2 C21 2.187(7) .
W3 C36 2.089(12) .
W3 C37A 2.104(12) .
W3 C32 2.139(7) .
W3 C33 2.141(8) .
W3 C34 2.152(8) .
W3 C38 2.156(8) .
W3 C35 2.157(8) .
W3 C31 2.186(7) .
Co1 N31 1.918(6) .
Co1 N31 1.918(6) 2_655
Co1 N21 1.920(6) .
Co1 N21 1.920(6) 2_655
Co1 N11 1.923(6) 2_655
Co1 N11 1.923(6) .
Co2 O63 2.031(6) .
Co2 N22 2.043(7) .
Co2 N13 2.053(7) .
Co2 O65 2.057(7) .
Co2 N12 2.058(7) 2_655
Co2 O61 2.083(7) .
Fe5 N35 2.052(7) .
Fe5 N25 2.058(7) 2_655
Fe5 O55 2.067(7) .
Fe5 O53 2.067(6) .
Fe5 N15 2.068(8) .
Fe5 O51 2.091(6) .
Fe3 N32 2.058(7) .
Fe3 O75 2.064(6) .
Fe3 N33 2.075(6) 2_655
Fe3 N23 2.080(7) .
Fe3 O73 2.088(5) .
Fe3 O71 2.089(6) .
Fe4 N24 2.044(7) .
Fe4 N14 2.049(7) .
Fe4 O41 2.057(6) .
Fe4 N34 2.071(7) .
Fe4 O43 2.075(6) .
Fe4 O45 2.090(6) .
C11 N11 1.141(9) .
C12 N12 1.127(10) .
N12 Fe2 2.058(7) 2_655
N12 Co2 2.058(7) 2_655
C13 N13 1.141(10) .
C14 N14 1.154(10) .
C15 N15 1.134(10) .
C16 N16 1.165(17) .
C17 N17 1.158(11) .
C18 N18 1.141(16) .
C21 N21 1.134(8) .
C22 N22 1.154(10) .
C23 N23 1.134(10) .
C24 N24 1.147(10) .
C25 N25 1.164(10) .
N25 Fe5 2.058(7) 2_655
C26 N26 1.159(11) .
C27 N27B 1.20(2) .
C27 N27A 1.22(2) .
C28 N28 1.152(11) .
C31 N31 1.141(9) .
C32 N32 1.160(9) .
C33 N33 1.158(10) .
N33 Fe3 2.075(6) 2_655
C34 N34 1.149(10) .
C35 N35 1.140(10) .
C36 N36A 1.24(2) .
C36 N36B 1.31(4) .
N36A N36B 1.02(4) .
C37A N37A 1.175(16) .
C38 N38 1.155(11) .
O41 C42A 1.41(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 1.38(2) .
C46A H46A 0.97 .
C46A H46B 0.97 .
C46A H46C 0.97 .
O51 C52A 1.35(3) .
C52A H52A 0.97 .
C52A H52B 0.97 .
C52A H52C 0.97 .
O53 C54 1.414(12) .
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 1.57(2) .
C56A H56A 0.97 .
C56A H56B 0.97 .
C56A H56C 0.97 .
O61 C62 1.471(15) .
C62 H62A 0.97 .
C62 H62B 0.97 .
C62 H62C 0.97 .
O63 C64 1.424(12) .
C64 H64A 0.97 .
C64 H64B 0.97 .
C64 H64C 0.97 .
O65 C66 1.431(17) .
C66 H66A 0.97 .
C66 H66B 0.97 .
C66 H66C 0.97 .
O71 C72 1.440(12) .
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 1.415(12) .
C74 H74A 0.97 .
C74 H74B 0.97 .
C74 H74C 0.97 .
O75 C76A 1.31(3) .
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 1.440(10) .
C2A O2 1.407(10) .
C3 O3 1.433(10) .
C4A O4A 1.437(10) .
C4B O4B 1.428(10) .
C5A O5 1.438(10) .
C6 O6A 1.435(10) .
C6 O6B 1.442(10) .
O7 C7 1.434(10) .
O8 C8 1.406(10) 2_655
O8 C8 1.406(10) .
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 169(4)
W3 C36 N36B N36A -175(2)
