#------------------------------------------------------------------------------
#$Date: 2019-11-25 08:48:01 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240558 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/99/4129915.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_4129915
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             2015-01-26T16:54:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.6080(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.6522(13)
_cell_length_b                   18.7712(7)
_cell_length_c                   32.1509(15)
_cell_measurement_reflns_used    72385
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.459
_cell_measurement_theta_min      3.001
_cell_measurement_wavelength     0.71075
_cell_volume                     15721.4(12)
_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 0.994
_diffrn_measured_fraction_theta_max 0.988
_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  0.0652
_diffrn_reflns_av_unetI/netI     0.054
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       36
_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       -37
_diffrn_reflns_number            72385
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.459
_diffrn_reflns_theta_min         3.001
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.258
_exptl_absorpt_correction_T_max  0.591
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.659
_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         2.867
_refine_diff_density_min         -2.544
_refine_diff_density_rms         0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     849
_refine_ls_number_reflns         17781
_refine_ls_number_restraints     80
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.08
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0539P)²+287.9720P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1426
_reflns_Friedel_coverage         0
_reflns_number_gt                13949
_reflns_number_total             17781
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b11924_si_003.cif
_cod_data_source_block           Co1Fe8W6_LT
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4129915
_shelx_estimated_absorpt_t_min   0.419
_shelx_estimated_absorpt_t_max   0.621
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 0.41963(2) 0.83624(2) 0.11925(2) 0.03768(10) Uani 1 1 d . . . . .
W2 W 0.67759(2) 0.65850(2) 0.23724(2) 0.03163(9) Uani 1 1 d . . . . .
W3 W 0.44032(2) 0.44217(2) 0.12446(2) 0.02993(9) Uani 1 1 d . . . . .
Co1 Co 0.5 0.64455(7) 0.25 0.0211(3) Uani 1 2 d S T P . .
Fe2 Fe 0.60707(5) 0.92089(6) 0.23358(5) 0.0384(3) Uani 1 1 d . . . . .
Fe5 Fe 0.28377(5) 0.62374(7) 0.08739(4) 0.0379(3) Uani 1 1 d . . . . .
Fe3 Fe 0.62980(4) 0.38386(6) 0.24809(4) 0.0290(2) Uani 1 1 d . . . . .
Fe4 Fe 0.52809(6) 0.65166(7) 0.06851(4) 0.0423(3) Uani 1 1 d . . . . .
C11 C 0.4532(3) 0.7572(4) 0.1727(3) 0.0313(17) Uani 1 1 d . . . . .
N11 N 0.4730(2) 0.7175(3) 0.2015(2) 0.0298(14) Uani 1 1 d . . . . .
C12 C 0.4093(3) 0.8762(5) 0.1775(3) 0.039(2) Uani 1 1 d . . . . .
N12 N 0.4046(3) 0.8966(4) 0.2093(3) 0.0458(19) Uani 1 1 d . . . . .
C13 C 0.4942(4) 0.8731(4) 0.1645(3) 0.038(2) Uani 1 1 d . . . . .
N13 N 0.5345(3) 0.8925(4) 0.1898(3) 0.0417(17) Uani 1 1 d . . . . .
C14 C 0.4663(4) 0.7689(5) 0.0983(3) 0.039(2) Uani 1 1 d . . . . .
N14 N 0.4902(3) 0.7302(4) 0.0870(2) 0.0443(18) Uani 1 1 d . . . . .
C15 C 0.3631(4) 0.7531(5) 0.1071(3) 0.047(2) Uani 1 1 d . . . . .
N15 N 0.3325(3) 0.7094(5) 0.0992(3) 0.055(2) Uani 1 1 d . . . . .
C16 C 0.3476(5) 0.8930(8) 0.0940(5) 0.091(5) Uani 1 1 d . . . . .
N16 N 0.3069(6) 0.9196(10) 0.0796(6) 0.153(7) Uani 1 1 d . . . . .
C17 C 0.3824(4) 0.8277(6) 0.0456(4) 0.054(3) Uani 1 1 d . . . . .
N17 N 0.3610(4) 0.8228(6) 0.0062(3) 0.080(3) Uani 1 1 d . . . . .
C18 C 0.4369(6) 0.9349(8) 0.0960(5) 0.092(4) Uani 1 1 d . U . . .
N18 N 0.4444(6) 0.9906(8) 0.0849(5) 0.141(6) Uani 1 1 d . U . . .
C21 C 0.6058(3) 0.6539(4) 0.2444(3) 0.0299(17) Uani 1 1 d . . . . .
N21 N 0.5670(2) 0.6481(3) 0.2467(2) 0.0275(14) Uani 1 1 d . . . . .
C22 C 0.6489(3) 0.7634(5) 0.2336(3) 0.042(2) Uani 1 1 d . . . . .
N22 N 0.6346(3) 0.8215(4) 0.2314(3) 0.047(2) Uani 1 1 d . . . . .
C23 C 0.6571(3) 0.5475(5) 0.2366(3) 0.0338(18) Uani 1 1 d . . . . .
N23 N 0.6470(3) 0.4896(4) 0.2396(3) 0.0365(16) Uani 1 1 d . . . . .
C24 C 0.6206(4) 0.6459(4) 0.1686(3) 0.0379(19) Uani 1 1 d . . . . .
N24 N 0.5886(3) 0.6445(4) 0.1319(3) 0.0442(18) Uani 1 1 d . . . . .
C25 C 0.6980(3) 0.6365(4) 0.3082(3) 0.040(2) Uani 1 1 d . . . . .
N25 N 0.7078(3) 0.6250(4) 0.3457(3) 0.0412(17) Uani 1 1 d . . . . .
C26 C 0.7404(4) 0.5949(5) 0.2402(4) 0.050(3) Uani 1 1 d . . . . .
N26 N 0.7745(4) 0.5605(5) 0.2426(5) 0.085(4) Uani 1 1 d . . . . .
C27 C 0.7044(5) 0.7089(8) 0.1905(5) 0.082(4) Uani 1 1 d . . . . .
N27A N 0.7221(8) 0.7513(11) 0.1740(9) 0.066(6) Uani 0.5 1 d . . P . .
N27B N 0.7161(10) 0.7187(14) 0.1585(9) 0.073(7) Uiso 0.5 1 d . . P . .
C28 C 0.7432(4) 0.7232(5) 0.2768(4) 0.050(2) Uani 1 1 d . . . . .
N28 N 0.7780(3) 0.7604(5) 0.2963(4) 0.064(3) Uani 1 1 d . . . . .
C31 C 0.4656(3) 0.5259(4) 0.1764(3) 0.0290(16) Uani 1 1 d . . . . .
N31 N 0.4773(2) 0.5694(3) 0.2028(2) 0.0289(14) Uani 1 1 d . . . . .
C32 C 0.5137(3) 0.4109(4) 0.1746(3) 0.0307(17) Uani 1 1 d . . . . .
N32 N 0.5547(3) 0.3944(4) 0.2008(2) 0.0323(15) Uani 1 1 d . . . . .
C33 C 0.4079(3) 0.4157(4) 0.1723(3) 0.0326(18) Uani 1 1 d . . . . .
N33 N 0.3913(3) 0.4026(3) 0.1985(2) 0.0344(15) Uani 1 1 d . . . . .
C34 C 0.4710(4) 0.5268(5) 0.0973(3) 0.0363(19) Uani 1 1 d . . . . .
N34 N 0.4882(3) 0.5696(4) 0.0838(3) 0.049(2) Uani 1 1 d . . . . .
C35 C 0.3768(4) 0.5130(5) 0.1081(3) 0.042(2) Uani 1 1 d . . . . .
N35 N 0.3433(3) 0.5525(4) 0.1002(2) 0.0475(19) Uani 1 1 d . . . . .
C36A C 0.4357(7) 0.3265(9) 0.1306(6) 0.046(4) Uani 0.6 1 d . U P . .
N36A N 0.4335(8) 0.2679(9) 0.1346(7) 0.072(5) Uani 0.6 1 d . U P . .
C36B C 0.4135(11) 0.3411(14) 0.1132(10) 0.044(6) Uiso 0.4 1 d . . P . .
N36B N 0.3979(14) 0.2794(19) 0.1069(13) 0.102(10) Uiso 0.4 1 d . . P . .
C37A C 0.3779(6) 0.4150(9) 0.0615(5) 0.045(4) Uani 0.6 1 d . U P . .
N37A N 0.3440(7) 0.4026(10) 0.0251(6) 0.075(5) Uani 0.6 1 d . U P . .
C37B C 0.3984(11) 0.4390(14) 0.0532(9) 0.048(6) Uiso 0.4 1 d . . P . .
N37B N 0.3777(15) 0.442(2) 0.0188(8) 0.123(13) Uiso 0.4 1 d D . P . .
C38 C 0.4792(4) 0.3920(5) 0.0868(3) 0.046(2) Uani 1 1 d . . . . .
N38 N 0.4988(4) 0.3671(5) 0.0661(3) 0.070(3) Uani 1 1 d . . . . .
O41 O 0.4735(3) 0.6557(4) 0.0014(2) 0.060(2) Uani 1 1 d . . . A 1
C42A C 0.4257(8) 0.6898(13) -0.0161(7) 0.049(5) Uani 0.5 1 d . U P A 1
H42A H 0.4087 0.6813 0.0043 0.074 Uiso 1 1 calc R U . A 1
H42B H 0.4044 0.6707 -0.0466 0.074 Uiso 1 1 calc R U . A 1
H42C H 0.4306 0.741 -0.0183 0.074 Uiso 1 1 calc R U . A 1
O43 O 0.5652(3) 0.7308(4) 0.0484(3) 0.065(2) Uani 1 1 d . U . B 1
C44 C 0.6143(11) 0.7416(15) 0.0574(10) 0.219(13) Uani 1 1 d . U . B 1
H44A H 0.6344 0.6995 0.0727 0.328 Uiso 1 1 calc R U . B 1
H44B H 0.6271 0.7832 0.0773 0.328 Uiso 1 1 calc R U . B 1
H44C H 0.6178 0.7499 0.0287 0.328 Uiso 1 1 calc R U . B 1
O45 O 0.5665(3) 0.5795(4) 0.0442(3) 0.0598(19) Uani 1 1 d . . . C 1
C46A C 0.5570(9) 0.5097(12) 0.0314(7) 0.057(6) Uani 0.5 1 d . . P C 1
H46A H 0.5639 0.4803 0.0585 0.086 Uiso 0.5 1 calc R U P C 1
H46B H 0.5793 0.4946 0.0168 0.086 Uiso 0.5 1 calc R U P C 1
H46C H 0.521 0.5042 0.0098 0.086 Uiso 0.5 1 calc R U P C 1
O51 O 0.2696(3) 0.6216(4) 0.0179(2) 0.0575(18) Uani 1 1 d . . . D 1
C52A C 0.2663(11) 0.6863(16) -0.0065(9) 0.086(8) Uani 0.5 1 d . U P D 1
H52A H 0.2472 0.7218 0.0026 0.13 Uiso 0.5 1 calc R U P D 1
H52B H 0.2485 0.6773 -0.0394 0.13 Uiso 0.5 1 calc R U P D 1
H52C H 0.3009 0.7042 0.0007 0.13 Uiso 0.5 1 calc R U P D 1
O53 O 0.2218(3) 0.6920(4) 0.0704(2) 0.0584(19) Uani 1 1 d . . . E 1
C54 C 0.2180(6) 0.7529(7) 0.0963(4) 0.086(4) Uani 1 1 d . . . E 1
H54A H 0.1844 0.7755 0.0802 0.129 Uiso 0.5 1 calc R U P E 1
H54B H 0.2219 0.7374 0.1266 0.129 Uiso 0.5 1 calc R U P E 1
H54C H 0.2451 0.7872 0.0995 0.129 Uiso 0.5 1 calc R U P E 1
H54D H 0.2499 0.7579 0.124 0.129 Uiso 0.5 1 calc R U P E 1
H54E H 0.2123 0.796 0.0776 0.129 Uiso 0.5 1 calc R U P E 1
H54F H 0.1892 0.7462 0.1047 0.129 Uiso 0.5 1 calc R U P E 1
O55 O 0.2334(3) 0.5384(4) 0.0721(3) 0.064(2) Uani 1 1 d D . . F 1
C56A C 0.2491(11) 0.4748(14) 0.1070(9) 0.088(9) Uani 0.5 1 d . . P F 1
H56A H 0.2733 0.4438 0.1013 0.131 Uiso 0.5 1 calc R U P F 1
H56B H 0.2184 0.4476 0.1031 0.131 Uiso 0.5 1 calc R U P F 1
H56C H 0.2654 0.4935 0.1382 0.131 Uiso 0.5 1 calc R U P F 1
O61 O 0.6199(3) 0.9510(4) 0.1772(3) 0.065(2) Uani 1 1 d . . . G 1
C62 C 0.6057(6) 0.9040(10) 0.1364(6) 0.107(5) Uani 1 1 d . . . G 1
H62A H 0.6034 0.8546 0.1452 0.16 Uiso 1 1 calc R U . G 1
H62B H 0.632 0.9075 0.1244 0.16 Uiso 1 1 calc R U . G 1
H62C H 0.5725 0.9189 0.1127 0.16 Uiso 1 1 calc R U . G 1
O63 O 0.6780(3) 0.9561(4) 0.2747(3) 0.067(2) Uani 1 1 d . . . H 1
C64 C 0.7133(4) 0.9219(7) 0.3148(4) 0.075(4) Uani 1 1 d . . . H 1
H64A H 0.7126 0.9453 0.3418 0.113 Uiso 1 1 calc R U . H 1
H64B H 0.7479 0.925 0.3159 0.113 Uiso 1 1 calc R U . H 1
H64C H 0.7036 0.8717 0.3144 0.113 Uiso 1 1 calc R U . H 1
O65 O 0.5850(3) 1.0242(3) 0.2356(3) 0.0596(19) Uani 1 1 d . . . I 1
C66 C 0.5349(6) 1.0511(8) 0.2071(7) 0.118(7) Uani 1 1 d . . . I 1
H66A H 0.5271 1.0411 0.175 0.177 Uiso 1 1 calc R U . I 1
H66B H 0.534 1.1027 0.2115 0.177 Uiso 1 1 calc R U . I 1
H66C H 0.5093 1.0279 0.2154 0.177 Uiso 1 1 calc R U . I 1
O71 O 0.7065(3) 0.3699(4) 0.2941(3) 0.0549(18) Uani 1 1 d . . . J 1
C72 C 0.7497(5) 0.4005(8) 0.2874(5) 0.086(4) Uani 1 1 d . . . J 1
H72A H 0.738 0.4171 0.2557 0.128 Uiso 1 1 calc R U . J 1
H72B H 0.7763 0.3642 0.2935 0.128 Uiso 1 1 calc R U . J 1
H72C H 0.7638 0.4407 0.3083 0.128 Uiso 1 1 calc R U . J 1
O73 O 0.6515(3) 0.3567(3) 0.1952(2) 0.0463(16) Uani 1 1 d . . . K 1
C74 C 0.6347(5) 0.3913(8) 0.1520(4) 0.074(4) Uani 1 1 d . . . K 1
H74A H 0.5971 0.39 0.1366 0.111 Uiso 1 1 calc R U . K 1
H74B H 0.6491 0.3667 0.133 0.111 Uiso 1 1 calc R U . K 1
H74C H 0.6464 0.4409 0.1565 0.111 Uiso 1 1 calc R U . K 1
O75 O 0.6220(3) 0.2751(3) 0.2562(3) 0.061(2) Uani 1 1 d . . . L 1
C76A C 0.6471(12) 0.2194(17) 0.2653(13) 0.110(10) Uani 0.5 1 d . U P L 1
H76A H 0.6249 0.1795 0.265 0.165 Uiso 0.25 1 calc R U P L 1
H76B H 0.661 0.2111 0.2425 0.165 Uiso 0.25 1 calc R U P L 1
H76C H 0.6755 0.2233 0.2957 0.165 Uiso 0.25 1 calc R U P L 1
H76D H 0.6827 0.2298 0.2705 0.165 Uiso 0.25 1 calc R U P L 1
H76E H 0.6466 0.1981 0.293 0.165 Uiso 0.25 1 calc R U P L 1
H76F H 0.6321 0.186 0.2397 0.165 Uiso 0.25 1 calc R U P L 1
C42B C 0.4189(13) 0.6560(15) -0.0111(11) 0.073(9) Uiso 0.5 1 d . . P M 2
C46B C 0.5858(14) 0.5126(19) 0.0658(13) 0.103(10) Uiso 0.5 1 d . . P N 2
C52B C 0.3130(9) 0.6126(12) 0.0046(8) 0.063(6) Uiso 0.5 1 d . . P O 2
C56B C 0.183(2) 0.539(3) 0.0741(19) 0.18(2) Uiso 0.5 1 d . . P P 2
C76B C 0.6172(12) 0.2163(15) 0.2232(10) 0.082(8) Uiso 0.5 1 d . . P Q 2
C1 C 0.1460(12) 0.609(2) 0.1334(14) 0.126(13) Uiso 0.5 1 d D . P . .
O1 O 0.1051(6) 0.5733(8) 0.1390(5) 0.057(4) Uiso 0.5 1 d D . P . .
O2 O 0.3805(7) 0.0838(9) 0.1868(6) 0.169(6) Uiso 1 1 d D . . R 1
C2A C 0.3944(10) 0.0749(14) 0.1500(8) 0.112(8) Uiso 0.7 1 d D . P R 1
C2B C 0.337(3) 0.081(7) 0.143(2) 0.25(5) Uiso 0.3 1 d D . P S 2
C3 C 0.2920(11) 0.4381(16) -0.1005(10) 0.099(10) Uiso 0.5 1 d D . P . .
O3 O 0.3328(9) 0.3966(12) -0.0681(7) 0.115(7) Uiso 0.5 1 d D . P . .
C4A C 0.2936(12) 0.2900(18) 0.1037(11) 0.150(12) Uiso 0.7 1 d D . P T 1
O4A O 0.2640(7) 0.3156(10) 0.1275(6) 0.127(6) Uiso 0.7 1 d D . P T 1
C4B C 0.3084(19) 0.240(4) 0.1193(16) 0.12(2) Uiso 0.3 1 d D . P U 2
O4B O 0.3510(13) 0.2173(17) 0.1594(11) 0.090(9) Uiso 0.3 1 d D . P U 2
C5A C -0.0228(12) 0.6698(14) 0.0952(10) 0.126(9) Uiso 0.7 1 d D . P . .
C5B C -0.0543(15) 0.636(5) 0.061(3) 0.19(4) Uiso 0.3 1 d D . P . .
O5 O -0.0021(10) 0.6117(13) 0.0791(8) 0.248(10) Uiso 1 1 d D . . . .
C6 C 0.1908(16) 0.430(3) -0.0245(15) 0.19(2) Uiso 0.5 1 d D . P . .
O6A O 0.2390(16) 0.438(2) 0.0136(14) 0.124(14) Uiso 0.3 1 d D . P . .
O6B O 0.1655(11) 0.4741(18) -0.0036(8) 0.061(10) Uiso 0.2 1 d D . P . .
O7 O 0.0171(10) 0.3451(13) 0.0029(9) 0.247(10) Uiso 1 1 d D . . . .
C7 C -0.0126(17) 0.396(2) 0.0151(16) 0.33(2) Uiso 1 1 d D . . . .
O8 O 0.5 0.2596(14) 0.25 0.206(11) Uiso 1 2 d DS . P . .
C8 C 0.5455(8) 0.2219(12) 0.2753(8) 0.072(7) Uiso 0.5 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 C13 69.2(4) . .
C18 W1 C14 97.8(5) . .
C13 W1 C14 80.0(3) . .
C18 W1 C12 97.9(5) . .
C13 W1 C12 75.8(3) . .
C14 W1 C12 144.1(3) . .
C18 W1 C16 76.4(6) . .
C13 W1 C16 128.7(5) . .
C14 W1 C16 142.9(5) . .
C12 W1 C16 72.5(5) . .
C18 W1 C17 76.2(5) . .
C13 W1 C17 131.9(4) . .
C14 W1 C17 72.6(4) . .
C12 W1 C17 142.8(4) . .
C16 W1 C17 70.5(5) . .
C18 W1 C15 146.0(4) . .
C13 W1 C15 144.8(3) . .
C14 W1 C15 92.1(4) . .
C12 W1 C15 92.6(4) . .
C16 W1 C15 76.2(5) . .
C17 W1 C15 76.0(4) . .
C18 W1 C11 141.4(4) . .
C13 W1 C11 72.2(3) . .
C14 W1 C11 73.5(3) . .
C12 W1 C11 74.0(3) . .
C16 W1 C11 132.4(5) . .
C17 W1 C11 132.2(3) . .
C15 W1 C11 72.6(3) . .
C22 W2 C26 145.7(3) . .
C22 W2 C24 86.2(3) . .
C26 W2 C24 104.6(4) . .
C22 W2 C25 99.5(3) . .
C26 W2 C25 89.6(4) . .
C24 W2 C25 145.8(3) . .
C22 W2 C28 74.4(4) . .
C26 W2 C28 77.1(4) . .
C24 W2 C28 140.8(4) . .
C25 W2 C28 72.3(4) . .
C22 W2 C23 142.9(3) . .
C26 W2 C23 71.4(3) . .
C24 W2 C23 78.2(3) . .
C25 W2 C23 77.1(3) . .
C28 W2 C23 135.7(3) . .
C22 W2 C21 71.2(3) . .
C26 W2 C21 142.7(3) . .
C24 W2 C21 75.8(3) . .
C25 W2 C21 74.3(3) . .
C28 W2 C21 126.4(3) . .
C23 W2 C21 72.3(3) . .
C22 W2 C27 78.4(5) . .
C26 W2 C27 74.9(4) . .
C24 W2 C27 70.9(5) . .
C25 W2 C27 143.3(4) . .
C28 W2 C27 71.9(5) . .
C23 W2 C27 125.9(5) . .
C21 W2 C27 135.9(4) . .
C36B W3 C37B 77.1(11) . .
C36B W3 C32 93.4(8) . .
C37B W3 C32 138.9(8) . .
C36B W3 C37A 60.0(9) . .
C37B W3 C37A 23.6(8) . .
C32 W3 C37A 145.7(5) . .
C36B W3 C35 108.6(9) . .
C37B W3 C35 73.0(8) . .
C32 W3 C35 146.0(3) . .
C37A W3 C35 67.9(5) . .
C36B W3 C33 70.6(8) . .
C37B W3 C33 123.5(8) . .
C32 W3 C33 88.8(3) . .
C37A W3 C33 100.5(5) . .
C35 W3 C33 75.2(3) . .
C36B W3 C34 143.5(8) . .
C37B W3 C34 74.0(8) . .
C32 W3 C34 93.9(3) . .
C37A W3 C34 96.5(6) . .
C35 W3 C34 83.7(3) . .
C33 W3 C34 145.3(3) . .
C36B W3 C38 74.9(8) . .
C37B W3 C38 64.6(8) . .
C32 W3 C38 74.3(3) . .
C37A W3 C38 77.8(5) . .
C35 W3 C38 135.6(3) . .
C33 W3 C38 140.3(3) . .
C34 W3 C38 72.8(3) . .
C36B W3 C31 142.3(8) . .
C37B W3 C31 135.4(7) . .
C32 W3 C31 73.2(3) . .
C37A W3 C31 141.1(5) . .
C35 W3 C31 73.6(3) . .
C33 W3 C31 74.1(3) . .
C34 W3 C31 73.7(3) . .
C38 W3 C31 130.9(3) . .
C36B W3 C36A 18.7(8) . .
C37B W3 C36A 92.4(9) . .
C32 W3 C36A 74.7(6) . .
C37A W3 C36A 77.9(7) . .
C35 W3 C36A 124.3(6) . .
C33 W3 C36A 69.4(5) . .
C34 W3 C36A 144.4(5) . .
C38 W3 C36A 71.6(5) . .
C31 W3 C36A 131.1(5) . .
N21 Co1 N21 176.1(4) . 2_655
N21 Co1 N11 90.2(3) . .
N21 Co1 N11 87.0(3) 2_655 .
N21 Co1 N31 92.8(3) . 2_655
N21 Co1 N31 90.0(3) 2_655 2_655
N11 Co1 N31 176.6(3) . 2_655
N21 Co1 N11 87.0(3) . 2_655
N21 Co1 N11 90.2(3) 2_655 2_655
N11 Co1 N11 92.1(4) . 2_655
N31 Co1 N11 89.6(3) 2_655 2_655
N21 Co1 N31 90.0(3) . .
N21 Co1 N31 92.8(3) 2_655 .
N11 Co1 N31 89.6(3) . .
N31 Co1 N31 88.8(4) 2_655 .
N11 Co1 N31 176.6(3) 2_655 .
O63 Fe2 N13 175.8(3) . .
O63 Fe2 N22 91.4(3) . .
N13 Fe2 N22 92.0(3) . .
O63 Fe2 O65 84.8(3) . .
N13 Fe2 O65 91.7(3) . .
N22 Fe2 O65 175.1(3) . .
O63 Fe2 N12 89.0(3) . 2_655
N13 Fe2 N12 93.4(3) . 2_655
N22 Fe2 N12 92.1(3) . 2_655
O65 Fe2 N12 90.8(3) . 2_655
O63 Fe2 O61 89.2(3) . .
N13 Fe2 O61 88.3(3) . .
N22 Fe2 O61 90.5(3) . .
O65 Fe2 O61 86.5(3) . .
N12 Fe2 O61 176.9(3) 2_655 .
N15 Fe5 N25 91.3(3) . 2_655
N15 Fe5 O53 90.3(3) . .
N25 Fe5 O53 89.1(3) 2_655 .
N15 Fe5 N35 91.7(4) . .
N25 Fe5 N35 94.1(3) 2_655 .
O53 Fe5 N35 176.2(3) . .
N15 Fe5 O55 177.2(3) . .
N25 Fe5 O55 91.4(3) 2_655 .
O53 Fe5 O55 88.8(3) . .
N35 Fe5 O55 89.0(3) . .
N15 Fe5 O51 91.5(3) . .
N25 Fe5 O51 176.0(3) 2_655 .
O53 Fe5 O51 88.1(3) . .
N35 Fe5 O51 88.7(3) . .
O55 Fe5 O51 85.7(3) . .
N32 Fe3 N33 91.2(3) . 2_655
N32 Fe3 O75 93.1(3) . .
N33 Fe3 O75 88.8(3) 2_655 .
N32 Fe3 N23 92.4(3) . .
N33 Fe3 N23 96.5(3) 2_655 .
O75 Fe3 N23 172.3(3) . .
N32 Fe3 O71 177.4(3) . .
N33 Fe3 O71 91.0(3) 2_655 .
O75 Fe3 O71 85.7(3) . .
N23 Fe3 O71 88.6(3) . .
N32 Fe3 O73 89.7(3) . .
N33 Fe3 O73 175.7(3) 2_655 .
O75 Fe3 O73 86.9(3) . .
N23 Fe3 O73 87.7(3) . .
O71 Fe3 O73 88.0(3) . .
N24 Fe4 N14 95.1(3) . .
N24 Fe4 O41 173.0(3) . .
N14 Fe4 O41 90.8(3) . .
N24 Fe4 O43 91.4(3) . .
N14 Fe4 O43 88.7(3) . .
O41 Fe4 O43 85.0(3) . .
N24 Fe4 O45 88.3(3) . .
N14 Fe4 O45 173.8(3) . .
O41 Fe4 O45 85.5(3) . .
O43 Fe4 O45 86.0(3) . .
N24 Fe4 N34 92.1(3) . .
N14 Fe4 N34 93.1(3) . .
O41 Fe4 N34 91.2(3) . .
O43 Fe4 N34 175.9(3) . .
O45 Fe4 N34 92.0(3) . .
N11 C11 W1 176.6(7) . .
C11 N11 Co1 173.8(7) . .
N12 C12 W1 178.5(8) . .
C12 N12 Fe2 173.0(8) . 2_655
N13 C13 W1 178.5(8) . .
C13 N13 Fe2 176.5(7) . .
N14 C14 W1 177.1(8) . .
C14 N14 Fe4 173.2(7) . .
N15 C15 W1 177.8(8) . .
C15 N15 Fe5 174.0(8) . .
N16 C16 W1 175.7(17) . .
N17 C17 W1 178.0(11) . .
N18 C18 W1 175.3(18) . .
N21 C21 W2 176.2(7) . .
C21 N21 Co1 176.5(6) . .
N22 C22 W2 177.7(8) . .
C22 N22 Fe2 173.3(8) . .
N23 C23 W2 174.9(8) . .
C23 N23 Fe3 177.6(8) . .
N24 C24 W2 174.6(8) . .
C24 N24 Fe4 173.6(8) . .
N25 C25 W2 178.4(8) . .
C25 N25 Fe5 167.7(8) . 2_655
N26 C26 W2 179.0(12) . .
N27A C27 W2 161.1(19) . .
N27B C27 W2 161.9(18) . .
N27B N27A C27 74(3) . .
N27A N27B C27 69(3) . .
N28 C28 W2 176.5(10) . .
N31 C31 W3 178.2(7) . .
C31 N31 Co1 178.2(7) . .
N32 C32 W3 177.2(7) . .
C32 N32 Fe3 170.2(7) . .
N33 C33 W3 178.6(7) . .
C33 N33 Fe3 172.6(7) . 2_655
N34 C34 W3 178.0(9) . .
C34 N34 Fe4 171.5(8) . .
N35 C35 W3 178.2(9) . .
C35 N35 Fe5 178.8(7) . .
C36B C36A N36A 113(3) . .
C36B C36A N36B 64(3) . .
N36A C36A N36B 49.5(17) . .
C36B C36A W3 67(3) . .
N36A C36A W3 178.6(16) . .
N36B C36A W3 131(2) . .
N36B N36A C36A 77(3) . .
N36B N36A C36B 53(2) . .
C36A C36B N36B 85(3) . .
C36A C36B W3 94(3) . .
N36B C36B W3 179(4) . .
N36A C36B W3 136(2) . .
N36A N36B C36B 84(3) . .
N36A N36B C36A 53(2) . .
C37B C37A N37A 100(3) . .
N37A C37A N37B 57.4(17) . .
C37B C37A W3 76(2) . .
N37A C37A W3 176.3(19) . .
N37B C37A W3 119.0(18) . .
C37A N37A N37B 71.7(17) . .
C37A C37B N37B 101(4) . .
C37A C37B N37A 47.3(19) . .
N37B C37B N37A 54(3) . .
C37A C37B W3 80(2) . .
N37B C37B W3 175(3) . .
N37A C37B W3 127.6(18) . .
C37B N37B N37A 86(3) . .
N37A N37B C37A 50.9(17) . .
N38 C38 W3 178.1(10) . .
C42A O41 Fe4 128.6(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 . .
C44 O43 Fe4 132.3(13) . .
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 . .
C46A O45 Fe4 131.5(11) . .
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 120.5(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 126.9(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 117.0(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 Fe2 121.7(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 Fe2 126.0(7) . .
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 123.5(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 123.4(7) . .
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 125.9(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 141.1(15) . .
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 . .
C5B C5A O5 64(2) . .
C5A C5B O5 64(2) . .
C5B O5 C5A 52(4) . .
O6A C6 O6B 92(3) . .
C8 O8 C8 120(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 2.131(12) .
W1 C13 2.139(10) .
W1 C14 2.142(10) .
W1 C12 2.149(10) .
W1 C16 2.158(13) .
W1 C17 2.160(11) .
W1 C15 2.165(10) .
W1 C11 2.169(7) .
W2 C22 2.118(9) .
W2 C26 2.129(9) .
W2 C24 2.143(9) .
W2 C25 2.146(10) .
W2 C28 2.154(10) .
W2 C23 2.162(9) .
W2 C21 2.165(9) .
W2 C27 2.170(11) .
W3 C36B 2.02(3) .
W3 C37B 2.10(3) .
W3 C32 2.131(8) .
W3 C37A 2.131(14) .
W3 C35 2.135(10) .
W3 C33 2.160(9) .
W3 C34 2.168(8) .
W3 C38 2.173(9) .
W3 C31 2.186(7) .
W3 C36A 2.189(18) .
Co1 N21 1.967(7) .
Co1 N21 1.967(7) 2_655
Co1 N11 1.974(7) .
Co1 N31 1.974(7) 2_655
Co1 N11 1.974(7) 2_655
Co1 N31 1.974(7) .
Fe2 O63 2.019(7) .
Fe2 N13 2.037(8) .
Fe2 N22 2.037(8) .
Fe2 O65 2.049(7) .
Fe2 N12 2.052(9) 2_655
Fe2 O61 2.073(8) .
Fe5 N15 2.058(9) .
Fe5 N25 2.062(8) 2_655
Fe5 O53 2.070(7) .
Fe5 N35 2.069(8) .
Fe5 O55 2.073(7) .
Fe5 O51 2.098(7) .
Fe3 N32 2.063(7) .
Fe3 N33 2.074(7) 2_655
Fe3 O75 2.082(7) .
Fe3 N23 2.090(7) .
Fe3 O71 2.092(7) .
Fe3 O73 2.102(6) .
Fe4 N24 2.059(8) .
Fe4 N14 2.060(9) .
Fe4 O41 2.073(8) .
Fe4 O43 2.081(7) .
Fe4 O45 2.093(7) .
Fe4 N34 2.095(8) .
C11 N11 1.139(10) .
C12 N12 1.150(12) .
N12 Fe2 2.052(9) 2_655
C13 N13 1.160(11) .
C14 N14 1.156(12) .
C15 N15 1.149(12) .
C16 N16 1.173(17) .
C17 N17 1.158(14) .
C18 N18 1.155(16) .
C21 N21 1.150(10) .
C22 N22 1.158(11) .
C23 N23 1.140(10) .
C24 N24 1.154(11) .
C25 N25 1.140(12) .
N25 Fe5 2.062(8) 2_655
C26 N26 1.147(12) .
C27 N27A 1.18(2) .
C27 N27B 1.22(3) .
N27A N27B 0.76(3) .
C28 N28 1.162(12) .
C31 N31 1.122(9) .
C32 N32 1.167(10) .
C33 N33 1.152(11) .
N33 Fe3 2.074(7) 2_655
C34 N34 1.119(11) .
C35 N35 1.155(11) .
C38 N38 1.136(12) .
O41 C42A 1.40(2) .
C42A H42A 0.98 .
C42A H42B 0.98 .
C42A H42C 0.98 .
O43 C44 1.33(3) .
O45 C46A 1.37(2) .
O51 C52A 1.43(3) .
O53 C54 1.446(13) .
O55 C56A 1.57(2) .
O61 C62 1.491(18) .
O63 C64 1.419(14) .
O65 C66 1.435(16) .
O71 C72 1.462(15) .
O73 C74 1.424(12) .
O75 C76A 1.23(3) .
C1 O1 1.427(10) .
O2 C2A 1.407(10) .
C3 O3 1.429(10) .
C4A O4A 1.439(10) .
C4B O4B 1.426(10) .
C5A C5B 1.27(9) .
C5A O5 1.436(10) .
C5B O5 1.435(10) .
C6 O6A 1.419(10) .
C6 O6B 1.431(10) .
O7 C7 1.438(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
W2 C27 N27A N27B 177(4)
W2 C27 N27B N27A -177(4)
C36B C36A N36A N36B 2(4)
N36B C36A N36A C36B -2(4)
N36A C36A C36B N36B -1(4)
W3 C36A C36B N36B 180(3)
N36B C36A C36B N36A 1(4)
W3 C36A C36B N36A -178.6(17)
N36A C36A C36B W3 178.6(17)
N36B C36A C36B W3 -180(3)
N36B N36A C36B C36A -178(5)
C36A N36A C36B N36B 178(5)
N36B N36A C36B W3 -180(4)
C36A N36A C36B W3 -2(2)
C36A N36A N36B C36B -1(2)
C36B N36A N36B C36A 1(2)
C36A C36B N36B N36A 1(3)
N36A C36B N36B C36A -1(3)
C36B C36A N36B N36A -178(4)
W3 C36A N36B N36A -178(2)
N36A C36A N36B C36B 178(4)
W3 C36A N36B C36B 0(3)
C37B C37A N37A N37B -3(3)
N37B C37A N37A C37B 3(3)
N37A C37A C37B N37B 3(4)
W3 C37A C37B N37B -176(3)
N37B C37A C37B N37A -3(4)
W3 C37A C37B N37A -179.0(14)
N37A C37A C37B W3 179.0(14)
N37B C37A C37B W3 176(3)
N37B N37A C37B C37A 176(5)
C37A N37A C37B N37B -176(5)
C37A N37A C37B W3 -1.3(18)
N37B N37A C37B W3 175(4)
C37A C37B N37B N37A -3(3)
N37A C37B N37B C37A 3(3)
C37A N37A N37B C37B 2(3)
C37B N37A N37B C37A -2(3)
N37A C37A N37B C37B -176(4)
W3 C37A N37B C37B 5(4)
C37B C37A N37B N37A 176(4)
W3 C37A N37B N37A -179.1(17)
