#------------------------------------------------------------------------------
#$Date: 2019-11-25 08:50:10 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240559 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/99/4129924.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_4129924
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 Co Fe8 N48 O36 W6'
_chemical_formula_sum            'C84 H60 Co Fe8 N48 O36 W6'
_chemical_formula_weight         3926.63
_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             2015-01-26T16:25:39-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 113.9470(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.9785(9)
_cell_length_b                   19.3018(8)
_cell_length_c                   32.6525(12)
_cell_measurement_reflns_used    78615
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.483
_cell_measurement_theta_min      3.077
_cell_measurement_wavelength     0.71075
_cell_volume                     16691.6(11)
_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 0.995
_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  0.124
_diffrn_reflns_av_unetI/netI     0.098
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            78615
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.077
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.952
_exptl_absorpt_correction_T_max  0.609
_exptl_absorpt_correction_T_min  0.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7468
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.611
_refine_diff_density_min         -5.233
_refine_diff_density_rms         0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     848
_refine_ls_number_reflns         19045
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.105
_refine_ls_R_factor_gt           0.0871
_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)+(0.0638P)²+735.3718P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2002
_refine_ls_wR_factor_ref         0.219
_reflns_Friedel_coverage         0
_reflns_number_gt                14979
_reflns_number_total             19045
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b11924_si_002.cif
_cod_data_source_block           Co1Fe8W6_HT
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4129924
_shelx_estimated_absorpt_t_min   0.438
_shelx_estimated_absorpt_t_max   0.637
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 0.41967(2) 0.83383(3) 0.11958(2) 0.03119(13) Uani 1 1 d . . . . .
W2 W 0.67625(2) 0.65915(3) 0.23466(2) 0.02661(13) Uani 1 1 d . . . . .
W3 W 0.44027(2) 0.44773(3) 0.12580(2) 0.02853(13) Uani 1 1 d . . . . .
Co1 Co 0.5 0.64661(11) 0.25 0.0212(4) Uani 1 2 d S T P . .
Fe2 Fe 0.60598(7) 0.91918(9) 0.23268(6) 0.0331(4) Uani 1 1 d . . . . .
Fe5 Fe 0.28356(6) 0.62461(10) 0.09023(6) 0.0348(4) Uani 1 1 d . . . . .
Fe3 Fe 0.62959(6) 0.38888(9) 0.24668(6) 0.0292(4) Uani 1 1 d . . . . .
Fe4 Fe 0.52753(7) 0.65347(10) 0.06738(6) 0.0352(4) Uani 1 1 d . . . . .
C11 C 0.4539(4) 0.7568(6) 0.1722(4) 0.027(2) Uani 1 1 d . . . . .
N11 N 0.4718(3) 0.7189(5) 0.2004(3) 0.029(2) Uani 1 1 d . . . . .
C12 C 0.4087(4) 0.8724(7) 0.1770(4) 0.037(3) Uani 1 1 d . . . . .
N12 N 0.4043(4) 0.8940(6) 0.2085(4) 0.040(3) Uani 1 1 d . . . . .
C13 C 0.4945(4) 0.8684(6) 0.1646(4) 0.028(2) Uani 1 1 d . U . . .
N13 N 0.5317(4) 0.8879(6) 0.1882(4) 0.043(3) Uani 1 1 d . . . . .
C14 C 0.4639(5) 0.7691(7) 0.0975(4) 0.038(3) Uani 1 1 d . . . . .
N14 N 0.4886(5) 0.7318(6) 0.0860(4) 0.042(3) Uani 1 1 d . . . . .
C15 C 0.3628(5) 0.7528(9) 0.1090(4) 0.041(3) Uani 1 1 d . . . . .
N15 N 0.3337(4) 0.7104(7) 0.1012(4) 0.044(3) Uani 1 1 d . . . . .
C16 C 0.3466(6) 0.8882(10) 0.0956(6) 0.068(5) Uani 1 1 d . . . . .
N16 N 0.3120(11) 0.9185(16) 0.0839(8) 0.175(14) Uani 1 1 d . . . . .
C17 C 0.3811(5) 0.8246(7) 0.0471(4) 0.038(3) Uani 1 1 d . . . . .
N17 N 0.3611(5) 0.8195(8) 0.0095(4) 0.063(4) Uani 1 1 d . . . . .
C18 C 0.4361(9) 0.9290(11) 0.0956(7) 0.083(6) Uani 1 1 d . U . . .
N18 N 0.4470(10) 0.9797(12) 0.0819(8) 0.140(9) Uani 1 1 d . U . . .
C21 C 0.6046(4) 0.6540(5) 0.2425(3) 0.020(2) Uani 1 1 d . U . . .
N21 N 0.5694(4) 0.6488(5) 0.2463(3) 0.028(2) Uani 1 1 d . . . . .
C22 C 0.6492(5) 0.7627(7) 0.2312(4) 0.038(3) Uani 1 1 d . . . . .
N22 N 0.6346(5) 0.8185(7) 0.2301(4) 0.050(3) Uani 1 1 d . . . . .
C23 C 0.6563(4) 0.5503(7) 0.2340(4) 0.029(2) Uani 1 1 d . . . . .
N23 N 0.6451(5) 0.4936(6) 0.2370(4) 0.043(3) Uani 1 1 d . . . . .
C24 C 0.6185(5) 0.6485(7) 0.1673(4) 0.038(3) Uani 1 1 d . . . . .
N24 N 0.5872(5) 0.6468(6) 0.1326(4) 0.044(3) Uani 1 1 d . . . . .
C25 C 0.6978(4) 0.6366(7) 0.3050(4) 0.035(3) Uani 1 1 d . . . . .
N25 N 0.7069(4) 0.6276(7) 0.3414(4) 0.045(3) Uani 1 1 d . . . . .
C26 C 0.7396(6) 0.5959(8) 0.2386(6) 0.056(4) Uani 1 1 d . . . . .
N26 N 0.7739(5) 0.5647(8) 0.2414(7) 0.083(6) Uani 1 1 d . . . . .
C27 C 0.7007(6) 0.7062(12) 0.1868(5) 0.066(6) Uani 1 1 d . . . . .
N27A N 0.7164(14) 0.747(2) 0.1649(13) 0.068(10) Uani 0.5 1 d . U P A 1
N27B N 0.7138(15) 0.7165(18) 0.1598(13) 0.061(10) Uiso 0.5 1 d . . P A 2
C28 C 0.7415(5) 0.7232(7) 0.2724(5) 0.039(3) Uani 1 1 d . . . . .
N28 N 0.7752(5) 0.7591(7) 0.2916(4) 0.051(3) Uani 1 1 d . . . . .
C31 C 0.4653(5) 0.5293(6) 0.1758(4) 0.031(3) Uani 1 1 d . . . . .
N31 N 0.4769(4) 0.5722(5) 0.2025(3) 0.029(2) Uani 1 1 d . . . . .
C32 C 0.5136(4) 0.4174(7) 0.1749(4) 0.029(2) Uani 1 1 d . . . . .
N32 N 0.5527(4) 0.4001(6) 0.1995(4) 0.039(3) Uani 1 1 d . . . . .
C33 C 0.4087(5) 0.4217(7) 0.1738(4) 0.037(3) Uani 1 1 d . . . . .
N33 N 0.3927(4) 0.4095(6) 0.1998(4) 0.035(2) Uani 1 1 d . . . . .
C34 C 0.4685(5) 0.5307(7) 0.0971(4) 0.036(3) Uani 1 1 d . . . . .
N34 N 0.4856(4) 0.5725(7) 0.0831(4) 0.042(3) Uani 1 1 d . . . . .
C35 C 0.3787(5) 0.5184(7) 0.1110(4) 0.034(3) Uani 1 1 d . . . . .
N35 N 0.3452(5) 0.5557(8) 0.1030(4) 0.056(3) Uani 1 1 d . . . . .
C36A C 0.4320(11) 0.3354(14) 0.1306(10) 0.037(6) Uani 0.6 1 d . U P . .
N36A N 0.4309(11) 0.2761(14) 0.1303(9) 0.065(7) Uani 0.6 1 d . U P . .
C36B C 0.4208(18) 0.340(3) 0.1148(16) 0.044(11) Uiso 0.4 1 d . . P . .
N36B N 0.402(2) 0.283(3) 0.115(2) 0.105(18) Uiso 0.4 1 d . . P . .
C37A C 0.3768(13) 0.4211(18) 0.0644(10) 0.063(8) Uani 0.6 1 d . U P . .
N37A N 0.3457(12) 0.4140(17) 0.0291(10) 0.080(8) Uani 0.6 1 d . U P . .
C37B C 0.3956(16) 0.435(2) 0.0563(14) 0.046(9) Uiso 0.4 1 d . . P . .
N37B N 0.367(3) 0.439(4) 0.0213(14) 0.14(2) Uiso 0.4 1 d D . P . .
C38 C 0.4796(5) 0.3996(7) 0.0887(4) 0.038(3) Uani 1 1 d . . . . .
N38 N 0.4987(6) 0.3742(8) 0.0685(4) 0.066(4) Uani 1 1 d . . . . .
O41 O 0.4727(4) 0.6562(6) 0.0004(3) 0.052(3) Uani 1 1 d . . . B 1
C42A C 0.4288(13) 0.690(2) -0.0186(12) 0.054(8) Uani 0.5 1 d . U P B 1
H42A H 0.4129 0.6932 0.0024 0.082 Uiso 0.5 1 calc R U P B 1
H42B H 0.4067 0.6657 -0.0453 0.082 Uiso 0.5 1 calc R U P B 1
H42C H 0.435 0.7366 -0.0267 0.082 Uiso 0.5 1 calc R U P B 1
O43 O 0.5662(6) 0.7329(7) 0.0478(5) 0.077(4) Uani 1 1 d . U . C 1
C44 C 0.608(2) 0.743(3) 0.058(2) 0.30(3) Uani 1 1 d . U . C 1
H44A H 0.6119 0.7841 0.0421 0.447 Uiso 0.5 1 calc R U P C 1
H44B H 0.6246 0.7504 0.0896 0.447 Uiso 0.5 1 calc R U P C 1
H44C H 0.623 0.7036 0.0492 0.447 Uiso 0.5 1 calc R U P C 1
H44D H 0.6278 0.708 0.0785 0.447 Uiso 0.5 1 calc R U P C 1
H44E H 0.6151 0.7417 0.031 0.447 Uiso 0.5 1 calc R U P C 1
H44F H 0.6167 0.7884 0.0714 0.447 Uiso 0.5 1 calc R U P C 1
O45 O 0.5681(4) 0.5817(7) 0.0442(4) 0.060(3) Uani 1 1 d . . . D 1
C46A C 0.566(3) 0.512(2) 0.039(3) 0.14(4) Uani 0.5 1 d . . P D 1
H46A H 0.5893 0.4908 0.0667 0.204 Uiso 1 1 calc R U . D 1
H46B H 0.5759 0.5001 0.0149 0.204 Uiso 1 1 calc R U . D 1
H46C H 0.5322 0.4962 0.0321 0.204 Uiso 1 1 calc R U . D 1
O51 O 0.2678(5) 0.6207(7) 0.0202(3) 0.063(3) Uani 1 1 d . . . E 1
C52A C 0.2728(16) 0.677(2) -0.0043(14) 0.084(12) Uani 0.5 1 d . U P E 1
H52A H 0.2545 0.7167 0.0003 0.125 Uiso 0.5 1 calc R U P E 1
H52B H 0.2592 0.6658 -0.0359 0.125 Uiso 0.5 1 calc R U P E 1
H52C H 0.3083 0.6894 0.0058 0.125 Uiso 0.5 1 calc R U P E 1
O53 O 0.2197(4) 0.6921(6) 0.0724(3) 0.053(3) Uani 1 1 d . . . F 1
C54 C 0.2138(8) 0.7490(10) 0.0968(6) 0.070(5) Uani 1 1 d . . . F 1
H54A H 0.1809 0.7699 0.0806 0.105 Uiso 0.5 1 calc R U P F 1
H54B H 0.2163 0.7333 0.1259 0.105 Uiso 0.5 1 calc R U P F 1
H54C H 0.24 0.7828 0.1009 0.105 Uiso 0.5 1 calc R U P F 1
H54D H 0.2439 0.7541 0.1243 0.105 Uiso 0.5 1 calc R U P F 1
H54E H 0.2085 0.7908 0.079 0.105 Uiso 0.5 1 calc R U P F 1
H54F H 0.1848 0.7412 0.104 0.105 Uiso 0.5 1 calc R U P F 1
O55 O 0.2351(5) 0.5382(7) 0.0762(4) 0.066(3) Uani 1 1 d D . . G 1
C56A C 0.245(2) 0.484(2) 0.1092(12) 0.100(18) Uani 0.5 1 d . . P G 1
H56A H 0.2529 0.441 0.0974 0.151 Uiso 0.5 1 calc R U P G 1
H56B H 0.2159 0.4767 0.1158 0.151 Uiso 0.5 1 calc R U P G 1
H56C H 0.274 0.4966 0.1363 0.151 Uiso 0.5 1 calc R U P G 1
O61 O 0.6208(4) 0.9508(7) 0.1756(4) 0.063(3) Uani 1 1 d . . . H 1
C62 C 0.6067(8) 0.9074(16) 0.1372(7) 0.108(10) Uani 1 1 d . . . H 1
H62A H 0.598 0.8618 0.1443 0.162 Uiso 1 1 calc R U . H 1
H62B H 0.6347 0.9036 0.1283 0.162 Uiso 1 1 calc R U . H 1
H62C H 0.5778 0.9273 0.1128 0.162 Uiso 1 1 calc R U . H 1
O63 O 0.6782(4) 0.9555(6) 0.2748(4) 0.062(3) Uani 1 1 d . . . I 1
C64 C 0.7141(6) 0.9197(12) 0.3127(6) 0.079(6) Uani 1 1 d . . . I 1
H64A H 0.7154 0.9413 0.34 0.118 Uiso 1 1 calc R U . I 1
H64B H 0.7471 0.9219 0.3119 0.118 Uiso 1 1 calc R U . I 1
H64C H 0.7039 0.8717 0.3119 0.118 Uiso 1 1 calc R U . I 1
O65 O 0.5821(5) 1.0225(6) 0.2350(5) 0.072(4) Uani 1 1 d . . . J 1
C66 C 0.5348(11) 1.0501(13) 0.2060(11) 0.133(12) Uani 1 1 d . . . J 1
H66A H 0.5247 1.03 0.1764 0.199 Uiso 1 1 calc R U . J 1
H66B H 0.5376 1.1 0.2041 0.199 Uiso 1 1 calc R U . J 1
H66C H 0.5097 1.0393 0.2176 0.199 Uiso 1 1 calc R U . J 1
O71 O 0.7056(3) 0.3766(6) 0.2937(4) 0.053(3) Uani 1 1 d . . . K 1
C72 C 0.7494(6) 0.4026(13) 0.2871(7) 0.082(6) Uani 1 1 d . . . K 1
H72A H 0.7492 0.3843 0.2594 0.122 Uiso 1 1 calc R U . K 1
H72B H 0.7801 0.388 0.312 0.122 Uiso 1 1 calc R U . K 1
H72C H 0.7482 0.4528 0.2857 0.122 Uiso 1 1 calc R U . K 1
O73 O 0.6531(4) 0.3594(6) 0.1949(3) 0.052(3) Uani 1 1 d . . . L 1
C74 C 0.6352(7) 0.3854(14) 0.1513(5) 0.086(7) Uani 1 1 d . . . L 1
H74A H 0.6049 0.4123 0.1452 0.129 Uiso 1 1 calc R U . L 1
H74B H 0.6276 0.3472 0.1302 0.129 Uiso 1 1 calc R U . L 1
H74C H 0.6608 0.4147 0.1482 0.129 Uiso 1 1 calc R U . L 1
O75 O 0.6189(5) 0.2793(5) 0.2532(5) 0.070(4) Uani 1 1 d . . . M 1
C76A C 0.648(2) 0.226(3) 0.2753(18) 0.105(16) Uani 0.5 1 d . U P M 1
H76A H 0.6276 0.1843 0.2689 0.158 Uiso 0.25 1 calc R U P M 1
H76B H 0.6752 0.2204 0.2657 0.158 Uiso 0.25 1 calc R U P M 1
H76C H 0.6616 0.2355 0.3072 0.158 Uiso 0.25 1 calc R U P M 1
H76D H 0.6819 0.2425 0.2923 0.158 Uiso 0.25 1 calc R U P M 1
H76E H 0.6344 0.2064 0.2955 0.158 Uiso 0.25 1 calc R U P M 1
H76F H 0.648 0.1913 0.254 0.158 Uiso 0.25 1 calc R U P M 1
C42B C 0.418(2) 0.662(3) -0.0141(18) 0.075(14) Uiso 0.5 1 d . . P N 2
C46B C 0.574(7) 0.518(8) 0.053(6) 0.23(6) Uiso 0.5 1 d . . P O 2
C52B C 0.3066(17) 0.617(2) 0.0010(15) 0.083(12) Uiso 0.5 1 d . . P P 2
C56B C 0.191(5) 0.534(6) 0.074(4) 0.25(5) Uiso 0.5 1 d . . P Q 2
C76B C 0.620(2) 0.220(3) 0.229(2) 0.119(19) Uiso 0.5 1 d . . P R 2
C1 C 0.1493(16) 0.617(3) 0.141(2) 0.23(2) Uiso 0.9 1 d D . P . .
O1 O 0.1062(11) 0.5781(14) 0.1376(9) 0.157(9) Uiso 0.9 1 d D . P . .
C2B C 0.3422(18) 0.073(6) 0.161(3) 0.13(3) Uiso 0.3 1 d D . P . .
C2A C 0.379(2) 0.075(3) 0.1453(11) 0.16(2) Uiso 0.7 1 d D . P . .
O2 O 0.3928(11) 0.0884(15) 0.1917(10) 0.182(10) Uiso 1 1 d D . . . .
C3 C 0.2917(19) 0.446(3) -0.1029(16) 0.157(19) Uiso 0.7 1 d D . P . .
O3 O 0.3263(17) 0.406(2) -0.0664(13) 0.211(17) Uiso 0.7 1 d D . P . .
C4A C 0.289(3) 0.283(4) 0.102(2) 0.22(3) Uiso 0.7 1 d D . P S 1
O4A O 0.2612(9) 0.3125(12) 0.1258(8) 0.093(6) Uiso 0.7 1 d D . P S 1
C4B C 0.305(4) 0.247(10) 0.137(6) 0.23(8) Uiso 0.3 1 d D . P T 2
O4B O 0.356(3) 0.227(4) 0.164(3) 0.16(3) Uiso 0.3 1 d D . P T 2
C5A C -0.038(3) 0.663(4) 0.087(3) 0.18(3) Uiso 0.6 1 d D . P . .
C5B C -0.056(4) 0.618(11) 0.047(5) 0.16(7) Uiso 0.2 1 d D . P . .
O5 O -0.005(3) 0.614(4) 0.080(2) 0.36(3) Uiso 0.8 1 d D . P . .
C6 C 0.198(3) 0.417(3) -0.032(2) 0.16(3) Uiso 0.5 1 d D . P . .
O6A O 0.243(2) 0.446(4) 0.002(2) 0.16(3) Uiso 0.3 1 d D . P . .
O6B O 0.215(3) 0.476(3) -0.0032(13) 0.09(2) Uiso 0.2 1 d D . P . .
O7 O 0.008(2) 0.354(3) -0.003(2) 0.32(3) Uiso 0.8 1 d D . P . .
C7 C -0.019(4) 0.378(6) 0.022(3) 0.35(6) Uiso 0.7 1 d D . P . .
O8 O 0.5 0.250(3) 0.25 0.143(18) Uiso 0.6 2 d DS . P . .
C8 C 0.5464(12) 0.228(3) 0.2848(12) 0.073(13) 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
C14 W1 C18 97.3(8) . .
C14 W1 C12 145.4(5) . .
C18 W1 C12 99.0(7) . .
C14 W1 C13 80.5(5) . .
C18 W1 C13 70.9(7) . .
C12 W1 C13 76.4(5) . .
C14 W1 C17 72.3(5) . .
C18 W1 C17 76.3(7) . .
C12 W1 C17 141.4(5) . .
C13 W1 C17 133.8(5) . .
C14 W1 C11 73.9(4) . .
C18 W1 C11 141.3(7) . .
C12 W1 C11 74.4(5) . .
C13 W1 C11 70.5(4) . .
C17 W1 C11 132.0(5) . .
C14 W1 C15 92.6(5) . .
C18 W1 C15 145.5(7) . .
C12 W1 C15 90.9(5) . .
C13 W1 C15 143.6(4) . .
C17 W1 C15 75.5(5) . .
C11 W1 C15 73.2(4) . .
C14 W1 C16 142.0(6) . .
C18 W1 C16 77.6(9) . .
C12 W1 C16 71.6(6) . .
C13 W1 C16 130.2(6) . .
C17 W1 C16 69.9(6) . .
C11 W1 C16 131.9(6) . .
C15 W1 C16 74.4(7) . .
C22 W2 C27 77.9(7) . .
C22 W2 C26 144.8(6) . .
C27 W2 C26 76.2(7) . .
C22 W2 C25 100.7(5) . .
C27 W2 C25 144.4(5) . .
C26 W2 C25 87.2(6) . .
C22 W2 C24 85.4(5) . .
C27 W2 C24 69.5(6) . .
C26 W2 C24 107.1(6) . .
C25 W2 C24 146.0(5) . .
C22 W2 C28 73.4(5) . .
C27 W2 C28 72.9(6) . .
C26 W2 C28 76.4(6) . .
C25 W2 C28 72.7(5) . .
C24 W2 C28 139.9(5) . .
C22 W2 C23 144.3(5) . .
C27 W2 C23 124.2(7) . .
C26 W2 C23 70.9(5) . .
C25 W2 C23 77.1(5) . .
C24 W2 C23 78.8(5) . .
C28 W2 C23 136.1(5) . .
C22 W2 C21 72.7(5) . .
C27 W2 C21 135.0(5) . .
C26 W2 C21 141.9(5) . .
C25 W2 C21 75.3(4) . .
C24 W2 C21 74.7(4) . .
C28 W2 C21 127.3(5) . .
C23 W2 C21 72.4(4) . .
C37B W3 C35 75.1(12) . .
C37B W3 C36B 72.6(17) . .
C35 W3 C36B 116.2(13) . .
C37B W3 C32 138.7(12) . .
C35 W3 C32 145.0(5) . .
C36B W3 C32 88.5(13) . .
C37B W3 C37A 20.0(12) . .
C35 W3 C37A 67.9(10) . .
C36B W3 C37A 63.1(15) . .
C32 W3 C37A 146.6(10) . .
C37B W3 C31 139.7(12) . .
C35 W3 C31 72.6(5) . .
C36B W3 C31 144.4(13) . .
C32 W3 C31 73.2(4) . .
C37A W3 C31 140.2(9) . .
C37B W3 C33 119.4(12) . .
C35 W3 C33 75.7(5) . .
C36B W3 C33 74.7(13) . .
C32 W3 C33 88.7(4) . .
C37A W3 C33 99.5(10) . .
C31 W3 C33 74.6(5) . .
C37B W3 C34 78.4(12) . .
C35 W3 C34 81.8(5) . .
C36B W3 C34 139.5(13) . .
C32 W3 C34 95.2(5) . .
C37A W3 C34 95.9(10) . .
C31 W3 C34 73.8(4) . .
C33 W3 C34 145.5(5) . .
C37B W3 C38 65.5(12) . .
C35 W3 C38 136.3(5) . .
C36B W3 C38 69.9(13) . .
C32 W3 C38 73.6(5) . .
C37A W3 C38 79.8(10) . .
C31 W3 C38 129.6(5) . .
C33 W3 C38 140.5(5) . .
C34 W3 C38 72.6(5) . .
C37B W3 C36A 85.6(14) . .
C35 W3 C36A 122.8(8) . .
C36B W3 C36A 13.0(13) . .
C32 W3 C36A 77.4(8) . .
C37A W3 C36A 75.8(12) . .
C31 W3 C36A 132.5(8) . .
C33 W3 C36A 68.2(8) . .
C34 W3 C36A 146.0(8) . .
C38 W3 C36A 73.5(8) . .
N31 Co1 N31 89.3(6) . 2_655
N31 Co1 N11 176.0(4) . 2_655
N31 Co1 N11 88.6(4) 2_655 2_655
N31 Co1 N11 88.6(4) . .
N31 Co1 N11 176.0(4) 2_655 .
N11 Co1 N11 93.8(6) 2_655 .
N31 Co1 N21 91.9(4) . 2_655
N31 Co1 N21 89.8(4) 2_655 2_655
N11 Co1 N21 91.5(4) 2_655 2_655
N11 Co1 N21 86.9(4) . 2_655
N31 Co1 N21 89.8(4) . .
N31 Co1 N21 91.9(4) 2_655 .
N11 Co1 N21 86.9(4) 2_655 .
N11 Co1 N21 91.5(4) . .
N21 Co1 N21 177.6(6) 2_655 .
O63 Fe2 N12 87.4(4) . 2_655
O63 Fe2 O65 85.2(5) . .
N12 Fe2 O65 90.8(5) 2_655 .
O63 Fe2 N22 91.7(5) . .
N12 Fe2 N22 91.6(5) 2_655 .
O65 Fe2 N22 176.0(5) . .
O63 Fe2 N13 176.8(5) . .
N12 Fe2 N13 94.5(4) 2_655 .
O65 Fe2 N13 92.2(5) . .
N22 Fe2 N13 90.9(5) . .
O63 Fe2 O61 88.6(5) . .
N12 Fe2 O61 175.6(5) 2_655 .
O65 Fe2 O61 87.0(5) . .
N22 Fe2 O61 90.4(5) . .
N13 Fe2 O61 89.5(5) . .
O55 Fe5 N35 88.8(5) . .
O55 Fe5 N15 176.6(5) . .
N35 Fe5 N15 89.6(5) . .
O55 Fe5 N25 92.3(5) . 2_655
N35 Fe5 N25 94.0(4) . 2_655
N15 Fe5 N25 90.8(5) . 2_655
O55 Fe5 O53 89.8(5) . .
N35 Fe5 O53 175.9(4) . .
N15 Fe5 O53 91.6(5) . .
N25 Fe5 O53 89.9(4) 2_655 .
O55 Fe5 O51 84.6(5) . .
N35 Fe5 O51 89.1(5) . .
N15 Fe5 O51 92.4(5) . .
N25 Fe5 O51 175.6(5) 2_655 .
O53 Fe5 O51 86.9(4) . .
N23 Fe3 O71 89.6(5) . .
N23 Fe3 N33 95.6(4) . 2_655
O71 Fe3 N33 90.0(4) . 2_655
N23 Fe3 O73 88.9(4) . .
O71 Fe3 O73 88.4(4) . .
N33 Fe3 O73 175.2(4) 2_655 .
N23 Fe3 N32 91.0(5) . .
O71 Fe3 N32 179.3(5) . .
N33 Fe3 N32 89.8(4) 2_655 .
O73 Fe3 N32 91.8(4) . .
N23 Fe3 O75 174.1(5) . .
O71 Fe3 O75 88.2(5) . .
N33 Fe3 O75 89.9(5) 2_655 .
O73 Fe3 O75 85.6(5) . .
N32 Fe3 O75 91.2(5) . .
O41 Fe4 N14 90.9(4) . .
O41 Fe4 N24 174.9(4) . .
N14 Fe4 N24 93.8(4) . .
O41 Fe4 O45 86.6(4) . .
N14 Fe4 O45 174.3(5) . .
N24 Fe4 O45 88.6(5) . .
O41 Fe4 O43 86.5(5) . .
N14 Fe4 O43 88.9(5) . .
N24 Fe4 O43 91.8(5) . .
O45 Fe4 O43 85.9(6) . .
O41 Fe4 N34 90.3(4) . .
N14 Fe4 N34 91.8(5) . .
N24 Fe4 N34 91.4(5) . .
O45 Fe4 N34 93.3(5) . .
O43 Fe4 N34 176.7(5) . .
N11 C11 W1 177.7(11) . .
C11 N11 Co1 176.4(9) . .
N12 C12 W1 177.9(11) . .
C12 N12 Fe2 172.2(12) . 2_655
N13 C13 W1 177.2(12) . .
C13 N13 Fe2 176.0(12) . .
N14 C14 W1 178.3(12) . .
C14 N14 Fe4 172.2(11) . .
N15 C15 W1 175.8(12) . .
C15 N15 Fe5 175.1(12) . .
N16 C16 W1 176(3) . .
N17 C17 W1 179.6(16) . .
N18 C18 W1 177(3) . .
N21 C21 W2 177.3(10) . .
C21 N21 Co1 174.9(10) . .
N22 C22 W2 178.9(12) . .
C22 N22 Fe2 175.0(12) . .
N23 C23 W2 174.2(10) . .
C23 N23 Fe3 175.7(12) . .
N24 C24 W2 175.6(13) . .
C24 N24 Fe4 174.9(12) . .
N25 C25 W2 176.0(13) . .
C25 N25 Fe5 170.7(13) . 2_655
N26 C26 W2 177.6(17) . .
N27B C27 W2 165(3) . .
N27A C27 W2 165(3) . .
N28 C28 W2 177.6(13) . .
N31 C31 W3 177.5(11) . .
C31 N31 Co1 177.9(10) . .
N32 C32 W3 177.3(10) . .
C32 N32 Fe3 168.8(12) . .
N33 C33 W3 178.1(12) . .
C33 N33 Fe3 174.2(11) . 2_655
N34 C34 W3 176.4(12) . .
C34 N34 Fe4 170.8(11) . .
N35 C35 W3 179.1(13) . .
C35 N35 Fe5 178.2(11) . .
N36A C36A W3 172(2) . .
N36B C36A W3 145(4) . .
N36B N36A C36A 82(6) . .
N36B N36A C36B 66(5) . .
N36B C36B W3 162(5) . .
N36A C36B W3 147(4) . .
N36A N36B C36B 79(6) . .
N36A N36B C36A 61(5) . .
C37B C37A N37A 94(5) . .
C37B C37A N37B 54(5) . .
C37B C37A W3 77(4) . .
N37A C37A W3 170(4) . .
N37B C37A W3 129(4) . .
N37B N37A C37A 82(4) . .
N37B N37A C37B 51(4) . .
C37A C37B N37B 93(6) . .
C37A C37B N37A 54(4) . .
C37A C37B W3 83(4) . .
N37B C37B W3 166(5) . .
N37A C37B W3 137(3) . .
N37A N37B C37B 89(6) . .
N37A N37B C37A 57(4) . .
N38 C38 W3 178.0(14) . .
C42A O41 Fe4 131.6(16) . .
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 . .
C44 O43 Fe4 132(3) . .
O43 C44 H44A 109.5 . .
O43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O43 C44 H44D 109.5 . .
H44A C44 H44D 141.1 . .
H44B C44 H44D 56.3 . .
H44C C44 H44D 56.3 . .
O43 C44 H44E 109.5 . .
H44A C44 H44E 56.3 . .
H44B C44 H44E 141.1 . .
H44C C44 H44E 56.3 . .
H44D C44 H44E 109.5 . .
O43 C44 H44F 109.5 . .
H44A C44 H44F 56.3 . .
H44B C44 H44F 56.3 . .
H44C C44 H44F 141.1 . .
H44D C44 H44F 109.5 . .
H44E C44 H44F 109.5 . .
C46A O45 Fe4 133(2) . .
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 124(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 127.7(10) . .
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(19) . .
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 Fe2 120.4(12) . .
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 Fe2 125.8(10) . .
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 Fe2 124.8(13) . .
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 124.4(10) . .
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 Fe3 127.2(10) . .
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 136(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 61(2) . .
C2B C2A O2 62(2) . .
C2A O2 C2B 57(5) . .
O5 C5A C5B 59(4) . .
O5 C5B C5A 59(4) . .
C5B O5 C5A 63(8) . .
O6B O6A C6 71(2) . .
O6A O6B C6 71(2) . .
C8 O8 C8 145(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 C14 2.116(15) .
W1 C18 2.13(2) .
W1 C12 2.156(14) .
W1 C13 2.174(11) .
W1 C17 2.176(12) .
W1 C11 2.183(11) .
W1 C15 2.197(16) .
W1 C16 2.203(14) .
W2 C22 2.133(14) .
W2 C27 2.162(14) .
W2 C26 2.164(15) .
W2 C25 2.165(13) .
W2 C24 2.166(13) .
W2 C28 2.175(14) .
W2 C23 2.176(13) .
W2 C21 2.194(10) .
W3 C37B 2.12(4) .
W3 C35 2.139(11) .
W3 C36B 2.15(5) .
W3 C32 2.161(11) .
W3 C37A 2.16(3) .
W3 C31 2.170(13) .
W3 C33 2.172(13) .
W3 C34 2.177(14) .
W3 C38 2.181(11) .
W3 C36A 2.19(3) .
Co1 N31 2.018(10) .
Co1 N31 2.018(10) 2_655
Co1 N11 2.040(10) 2_655
Co1 N11 2.040(10) .
Co1 N21 2.063(10) 2_655
Co1 N21 2.063(10) .
Fe2 O63 2.105(10) .
Fe2 N12 2.117(12) 2_655
Fe2 O65 2.122(11) .
Fe2 N22 2.128(13) .
Fe2 N13 2.137(11) .
Fe2 O61 2.165(11) .
Fe5 O55 2.108(12) .
Fe5 N35 2.129(14) .
Fe5 N15 2.135(12) .
Fe5 N25 2.137(11) 2_655
Fe5 O53 2.141(10) .
Fe5 O51 2.145(10) .
Fe3 N23 2.121(13) .
Fe3 O71 2.125(9) .
Fe3 N33 2.133(10) 2_655
Fe3 O73 2.142(10) .
Fe3 N32 2.145(11) .
Fe3 O75 2.161(11) .
Fe4 O41 2.118(10) .
Fe4 N14 2.118(12) .
Fe4 N24 2.133(12) .
Fe4 O45 2.143(11) .
Fe4 O43 2.145(13) .
Fe4 N34 2.166(12) .
C11 N11 1.124(14) .
C12 N12 1.164(17) .
N12 Fe2 2.117(12) 2_655
C13 N13 1.106(15) .
C14 N14 1.178(17) .
C15 N15 1.127(18) .
C16 N16 1.09(2) .
C17 N17 1.129(17) .
C18 N18 1.17(3) .
C21 N21 1.082(13) .
C22 N22 1.153(18) .
C23 N23 1.158(17) .
C24 N24 1.129(17) .
C25 N25 1.121(16) .
N25 Fe5 2.137(11) 2_655
C26 N26 1.136(19) .
C27 N27B 1.11(4) .
C27 N27A 1.27(4) .
C28 N28 1.154(18) .
C31 N31 1.149(15) .
C32 N32 1.139(15) .
C33 N33 1.143(16) .
N33 Fe3 2.133(10) 2_655
C34 N34 1.133(17) .
C35 N35 1.150(17) .
C38 N38 1.127(17) .
O41 C42A 1.34(3) .
C42A H42A 0.97 .
C42A H42B 0.97 .
C42A H42C 0.97 .
O43 C44 1.14(6) .
O45 C46A 1.35(5) .
O51 C52A 1.40(4) .
O53 C54 1.41(2) .
O55 C56A 1.45(4) .
O61 C62 1.42(3) .
O63 C64 1.43(2) .
O65 C66 1.42(3) .
O71 C72 1.460(18) .
O73 C74 1.394(19) .
O75 C76A 1.33(5) .
C1 O1 1.431(10) .
C2B C2A 1.37(10) .
C2B O2 1.429(10) .
C2A O2 1.424(10) .
C3 O3 1.429(10) .
C4A O4A 1.430(10) .
C4B O4B 1.431(10) .
C5A O5 1.433(10) .
C5A C5B 1.49(18) .
C5B O5 1.431(10) .
C6 O6B 1.428(10) .
C6 O6A 1.428(10) .
O6A O6B 0.95(9) .
O7 C7 1.431(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
N36B C36A N36A C36B 40(9)
C36A N36A C36B N36B -135(10)
N36B N36A C36B W3 149(8)
C36A N36A C36B W3 14(5)
C36A N36A N36B C36B 15(3)
C36B N36A N36B C36A -15(3)
W3 C36B N36B N36A -112(15)
N36A C36B N36B C36A 37(9)
W3 C36B N36B C36A -75(16)
W3 C36A N36B N36A 167(4)
N36A C36A N36B C36B -137(10)
W3 C36A N36B C36B 30(8)
C37B C37A N37A N37B -12(7)
N37B C37A N37A C37B 12(7)
N37A C37A C37B N37B 9(6)
W3 C37A C37B N37B -166(5)
N37B C37A C37B N37A -9(6)
W3 C37A C37B N37A -176(3)
N37A C37A C37B W3 176(3)
N37B C37A C37B W3 166(5)
N37B N37A C37B C37A 165(9)
C37A N37A C37B N37B -165(9)
N37B N37A C37B W3 159(8)
C37A N37A C37B W3 -6(4)
C37A N37A N37B C37B 8(5)
C37B N37A N37B C37A -8(5)
C37A C37B N37B N37A -12(7)
N37A C37B N37B C37A 12(7)
W3 C37B N37B C37A -7E1(2)
C37B C37A N37B N37A 166(9)
W3 C37A N37B N37A -177(4)
N37A C37A N37B C37B -166(9)
W3 C37A N37B C37B 17(6)
