#------------------------------------------------------------------------------
#$Date: 2019-11-25 08:50:10 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240559 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/99/4129930.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_4129930
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 Co7 Fe2 N48 O36 W6'
_chemical_formula_sum            'C84 H60 Co7 Fe2 N48 O36 W6'
_chemical_formula_weight         3945.11
_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             2015-01-27T15:31:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.4810(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.0629(6)
_cell_length_b                   19.1056(5)
_cell_length_c                   32.5013(7)
_cell_measurement_reflns_used    77560
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.452
_cell_measurement_theta_min      3.081
_cell_measurement_wavelength     0.71075
_cell_volume                     16424.4(7)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0612
_diffrn_reflns_av_unetI/netI     0.0517
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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            77560
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.452
_diffrn_reflns_theta_min         3.081
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.109
_exptl_absorpt_correction_T_max  0.655
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7492
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.302
_refine_diff_density_min         -1.496
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     899
_refine_ls_number_reflns         18738
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.042
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0450P)²+80.3141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0946
_refine_ls_wR_factor_ref         0.106
_reflns_Friedel_coverage         0
_reflns_number_gt                14198
_reflns_number_total             18738
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b11924_si_002.cif
_cod_data_source_block           Co7Fe2W6_HT
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4129930
_shelx_estimated_absorpt_t_min   0.477
_shelx_estimated_absorpt_t_max   0.685
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 0.41690(2) 0.83617(2) 0.11865(2) 0.02723(7) Uani 1 1 d . . . . .
W2 W 0.67681(2) 0.65750(2) 0.23515(2) 0.02721(7) Uani 1 1 d . . . . .
W3 W 0.43940(2) 0.44287(2) 0.12376(2) 0.02730(7) Uani 1 1 d . . . . .
Co1 Co 0.5 0.64520(6) 0.25 0.0194(2) Uani 1 2 d S T P . .
Co2 Co 0.60466(3) 0.91840(5) 0.23097(3) 0.03279(19) Uani 1 1 d . . . . .
Fe5 Fe 0.28452(3) 0.62275(5) 0.08935(3) 0.0326(2) Uani 0.5 1 d . . P . .
Co5 Co 0.28452(3) 0.62275(5) 0.08935(3) 0.0326(2) Uani 0.5 1 d . . P . .
Co3 Co 0.62852(3) 0.38716(5) 0.24716(3) 0.02944(18) Uani 0.5 1 d . . P . .
Fe3 Fe 0.62852(3) 0.38716(5) 0.24716(3) 0.02944(18) Uani 0.5 1 d . . P . .
Co4 Co 0.52548(3) 0.65342(5) 0.06801(3) 0.0354(2) Uani 1 1 d . . . . .
C11 C 0.45128(19) 0.7596(3) 0.17120(17) 0.0246(12) Uani 1 1 d . . . . .
N11 N 0.47092(17) 0.7205(3) 0.19919(16) 0.0290(11) Uani 1 1 d . . . . .
C12 C 0.4082(2) 0.8762(4) 0.1774(2) 0.0361(15) Uani 1 1 d . . . . .
N12 N 0.40500(18) 0.8944(3) 0.20958(19) 0.0412(14) Uani 1 1 d . . . . .
C13 C 0.4921(2) 0.8702(3) 0.1626(2) 0.0325(14) Uani 1 1 d . . . . .
N13 N 0.53206(19) 0.8884(3) 0.18685(18) 0.0372(12) Uani 1 1 d . . . . .
C14 C 0.4621(2) 0.7695(3) 0.09606(18) 0.0320(14) Uani 1 1 d . . . . .
N14 N 0.48556(19) 0.7311(3) 0.08543(17) 0.0362(12) Uani 1 1 d . . . . .
C15 C 0.3632(2) 0.7519(4) 0.1076(2) 0.0351(14) Uani 1 1 d . . . . .
N15 N 0.3341(2) 0.7086(3) 0.10091(18) 0.0452(14) Uani 1 1 d . . . . .
C16 C 0.3443(3) 0.8898(5) 0.0953(2) 0.057(2) Uani 1 1 d . . . . .
N16 N 0.3053(3) 0.9155(6) 0.0814(3) 0.106(3) Uani 1 1 d . . . . .
C17 C 0.3801(2) 0.8272(4) 0.0453(2) 0.0425(17) Uani 1 1 d . . . . .
N17 N 0.3591(3) 0.8225(4) 0.0071(2) 0.064(2) Uani 1 1 d . . . . .
C18A C 0.4314(3) 0.9349(5) 0.0961(2) 0.061(2) Uani 1 1 d . . . . .
N18A N 0.4400(4) 0.9877(5) 0.0838(3) 0.107(3) Uani 1 1 d . . . . .
C21 C 0.6071(2) 0.6523(3) 0.24322(19) 0.0261(12) Uani 1 1 d . . . . .
N21 N 0.56950(17) 0.6480(3) 0.24606(16) 0.0298(11) Uani 1 1 d . . . . .
C22 C 0.6484(2) 0.7621(4) 0.2312(2) 0.0350(14) Uani 1 1 d . . . . .
N22 N 0.63330(19) 0.8179(3) 0.22947(19) 0.0419(14) Uani 1 1 d . . . . .
C23 C 0.6554(2) 0.5480(4) 0.2341(2) 0.0324(14) Uani 1 1 d . . . . .
N23 N 0.64526(19) 0.4918(3) 0.23683(18) 0.0391(13) Uani 1 1 d . . . . .
C24 C 0.6174(2) 0.6478(3) 0.1674(2) 0.0344(14) Uani 1 1 d . . . . .
N24 N 0.5853(2) 0.6467(3) 0.13220(19) 0.0440(14) Uani 1 1 d . . . . .
C25 C 0.6976(2) 0.6370(4) 0.3058(2) 0.0329(14) Uani 1 1 d . . . . .
N25 N 0.70608(19) 0.6266(3) 0.34248(18) 0.0404(13) Uani 1 1 d . . . . .
C26 C 0.7404(2) 0.5948(4) 0.2417(3) 0.054(2) Uani 1 1 d . . . . .
N26 N 0.7743(3) 0.5627(4) 0.2448(3) 0.089(3) Uani 1 1 d . . . . .
C27 C 0.7029(3) 0.7034(6) 0.1882(3) 0.067(3) Uani 1 1 d . . . . .
N27A N 0.7201(10) 0.741(2) 0.1681(12) 0.099(13) Uani 0.5 1 d . . P . .
N27B N 0.7140(14) 0.716(2) 0.1594(11) 0.086(11) Uani 0.5 1 d . . P . .
C28 C 0.7418(2) 0.7227(4) 0.2737(2) 0.0402(16) Uani 1 1 d . . . . .
N28 N 0.7756(2) 0.7579(4) 0.2932(2) 0.0552(17) Uani 1 1 d . . . . .
C31 C 0.4642(2) 0.5243(3) 0.17393(17) 0.0252(12) Uani 1 1 d . . . . .
N31 N 0.47639(18) 0.5675(3) 0.20053(16) 0.0307(11) Uani 1 1 d . . . . .
C32 C 0.5126(2) 0.4130(3) 0.1737(2) 0.0319(14) Uani 1 1 d . . . . .
N32 N 0.55315(19) 0.3980(3) 0.19973(17) 0.0359(12) Uani 1 1 d . . . . .
C33 C 0.4096(2) 0.4181(3) 0.17326(19) 0.0323(14) Uani 1 1 d . . . . .
N33 N 0.39406(19) 0.4068(3) 0.19960(17) 0.0379(13) Uani 1 1 d . . . . .
C34 C 0.4685(2) 0.5271(4) 0.0961(2) 0.0337(14) Uani 1 1 d . . . . .
N34 N 0.4858(2) 0.5712(3) 0.08338(17) 0.0389(13) Uani 1 1 d . . . . .
C35 C 0.3769(2) 0.5138(4) 0.1085(2) 0.0369(15) Uani 1 1 d . . . . .
N35 N 0.3441(2) 0.5522(3) 0.10147(18) 0.0453(14) Uani 1 1 d . . . . .
C36A C 0.4306(6) 0.3321(9) 0.1270(5) 0.042(3) Uani 0.6 1 d . U P . .
N36A N 0.4300(8) 0.2731(14) 0.1333(7) 0.094(7) Uani 0.6 1 d . U P . .
C36B C 0.4137(11) 0.3385(18) 0.1120(10) 0.063(9) Uani 0.4 1 d . U P . .
N36B N 0.4049(11) 0.2766(13) 0.1138(9) 0.076(8) Uani 0.4 1 d . . P . .
C37A C 0.3776(6) 0.4180(10) 0.0611(5) 0.063(4) Uani 0.6 1 d . U P . .
N37A N 0.3461(6) 0.4078(10) 0.0244(6) 0.099(5) Uani 0.6 1 d . U P . .
C37B C 0.3934(7) 0.4345(10) 0.0517(6) 0.035(4) Uani 0.4 1 d . U P . .
N37B N 0.3727(10) 0.4343(14) 0.0158(5) 0.098(8) Uani 0.4 1 d D . P . .
C38 C 0.4783(3) 0.3937(4) 0.0871(2) 0.0460(18) Uani 1 1 d . . . . .
N38 N 0.4988(3) 0.3689(4) 0.0673(2) 0.066(2) Uani 1 1 d . . . . .
O41 O 0.47114(18) 0.6549(3) 0.00067(15) 0.0514(14) Uani 1 1 d . . . A 1
C42A C 0.4265(9) 0.6884(15) -0.0169(9) 0.067(9) Uani 0.5 1 d . U P A 1
H42A H 0.4062 0.6745 -0.0005 0.1 Uiso 1 1 calc R U . A 1
H42B H 0.4085 0.6761 -0.0489 0.1 Uiso 1 1 calc R U . A 1
H42C H 0.4323 0.739 -0.014 0.1 Uiso 1 1 calc R U . A 1
O43 O 0.5620(2) 0.7334(3) 0.0484(2) 0.0674(17) Uani 1 1 d . . . B 1
C44 C 0.6112(5) 0.7400(9) 0.0540(5) 0.149(6) Uani 1 1 d . . . B 1
H44A H 0.6323 0.7059 0.0764 0.223 Uiso 1 1 calc R U . B 1
H44B H 0.6232 0.7874 0.0645 0.223 Uiso 1 1 calc R U . B 1
H44C H 0.6133 0.7315 0.0251 0.223 Uiso 1 1 calc R U . B 1
O45 O 0.5654(2) 0.5819(3) 0.04439(18) 0.0593(15) Uani 1 1 d . . . C 1
C46A C 0.5587(10) 0.5126(13) 0.0331(7) 0.081(7) Uani 0.5 1 d . . P C 1
H46A H 0.5869 0.4855 0.0549 0.121 Uiso 0.5 1 calc R U P C 1
H46B H 0.5574 0.5061 0.0028 0.121 Uiso 0.5 1 calc R U P C 1
H46C H 0.5269 0.4964 0.0335 0.121 Uiso 0.5 1 calc R U P C 1
O51 O 0.26896(19) 0.6197(3) 0.01907(16) 0.0613(15) Uani 1 1 d . . . D 1
C52A C 0.2728(13) 0.6738(18) -0.0054(11) 0.161(12) Uani 0.5 1 d . U P D 1
H52A H 0.2733 0.7176 0.0104 0.242 Uiso 0.5 1 calc R U P D 1
H52B H 0.2438 0.6738 -0.035 0.242 Uiso 0.5 1 calc R U P D 1
H52C H 0.3041 0.6696 -0.0097 0.242 Uiso 0.5 1 calc R U P D 1
O53 O 0.22307(18) 0.6908(3) 0.07250(16) 0.0554(14) Uani 1 1 d . . . E 1
C54 C 0.2191(3) 0.7495(5) 0.0977(3) 0.073(3) Uani 1 1 d . . . E 1
H54A H 0.186 0.7718 0.0816 0.11 Uiso 0.5 1 calc R U P E 1
H54B H 0.2226 0.734 0.1276 0.11 Uiso 0.5 1 calc R U P E 1
H54C H 0.2459 0.7832 0.1011 0.11 Uiso 0.5 1 calc R U P E 1
H54D H 0.2503 0.7542 0.1252 0.11 Uiso 0.5 1 calc R U P E 1
H54E H 0.2137 0.792 0.0793 0.11 Uiso 0.5 1 calc R U P E 1
H54F H 0.1904 0.7428 0.1058 0.11 Uiso 0.5 1 calc R U P E 1
O55 O 0.2340(2) 0.5381(3) 0.0737(2) 0.0656(16) Uani 1 1 d D . . F 1
C56A C 0.2404(13) 0.4842(13) 0.1081(8) 0.125(11) Uani 0.5 1 d . . P F 1
H56A H 0.2641 0.4483 0.1071 0.187 Uiso 0.5 1 calc R U P F 1
H56B H 0.2077 0.4625 0.1019 0.187 Uiso 0.5 1 calc R U P F 1
H56C H 0.2538 0.5058 0.1381 0.187 Uiso 0.5 1 calc R U P F 1
O61 O 0.6184(2) 0.9480(3) 0.17362(18) 0.0587(14) Uani 1 1 d . . . G 1
C62 C 0.6087(4) 0.9033(7) 0.1361(3) 0.100(4) Uani 1 1 d . . . G 1
H62A H 0.6303 0.8617 0.146 0.15 Uiso 1 1 calc R U . G 1
H62B H 0.616 0.9282 0.1131 0.15 Uiso 1 1 calc R U . G 1
H62C H 0.5731 0.8891 0.1232 0.15 Uiso 1 1 calc R U . G 1
O63 O 0.67664(17) 0.9545(3) 0.27208(18) 0.0588(15) Uani 1 1 d . . . H 1
C64 C 0.7131(3) 0.9196(5) 0.3106(3) 0.077(3) Uani 1 1 d . . . H 1
H64A H 0.7259 0.952 0.3363 0.115 Uiso 1 1 calc R U . H 1
H64B H 0.7413 0.9036 0.3038 0.115 Uiso 1 1 calc R U . H 1
H64C H 0.6974 0.8792 0.3182 0.115 Uiso 1 1 calc R U . H 1
O65 O 0.5818(2) 1.0228(3) 0.23242(19) 0.0609(15) Uani 1 1 d . . . I 1
C66 C 0.5342(4) 1.0509(6) 0.2055(4) 0.113(4) Uani 1 1 d . . . I 1
H66A H 0.5227 1.0327 0.1746 0.17 Uiso 1 1 calc R U . I 1
H66B H 0.5366 1.102 0.2051 0.17 Uiso 1 1 calc R U . I 1
H66C H 0.51 1.0375 0.218 0.17 Uiso 1 1 calc R U . I 1
O71 O 0.70380(17) 0.3747(3) 0.29457(17) 0.0564(14) Uani 1 1 d . . . J 1
C72 C 0.7486(4) 0.4000(7) 0.2899(4) 0.101(4) Uani 1 1 d . . . J 1
H72A H 0.7392 0.4157 0.2587 0.151 Uiso 1 1 calc R U . J 1
H72B H 0.7735 0.3622 0.2971 0.151 Uiso 1 1 calc R U . J 1
H72C H 0.7631 0.4393 0.3106 0.151 Uiso 1 1 calc R U . J 1
O73 O 0.65155(18) 0.3571(3) 0.19547(15) 0.0492(13) Uani 1 1 d . . . K 1
C74 C 0.6337(4) 0.3843(6) 0.1516(3) 0.088(4) Uani 1 1 d . . . K 1
H74A H 0.6009 0.363 0.1329 0.132 Uiso 1 1 calc R U . K 1
H74B H 0.6579 0.3738 0.1386 0.132 Uiso 1 1 calc R U . K 1
H74C H 0.6297 0.4351 0.1526 0.132 Uiso 1 1 calc R U . K 1
O75 O 0.6195(2) 0.2796(3) 0.2563(2) 0.0616(15) Uani 1 1 d . . . L 1
C76A C 0.6484(8) 0.2226(12) 0.2648(11) 0.115(10) Uani 0.5 1 d . . P L 1
H76A H 0.6289 0.1817 0.2666 0.173 Uiso 0.25 1 calc R U P L 1
H76B H 0.6596 0.2157 0.2405 0.173 Uiso 0.25 1 calc R U P L 1
H76C H 0.6779 0.2283 0.2936 0.173 Uiso 0.25 1 calc R U P L 1
H76D H 0.6821 0.2355 0.2672 0.173 Uiso 0.25 1 calc R U P L 1
H76E H 0.6514 0.2015 0.2933 0.173 Uiso 0.25 1 calc R U P L 1
H76F H 0.633 0.1888 0.2402 0.173 Uiso 0.25 1 calc R U P L 1
C42B C 0.4156(11) 0.6617(18) -0.0176(12) 0.079(10) Uani 0.5 1 d . . P M 2
C46B C 0.5796(11) 0.5123(14) 0.0633(9) 0.097(9) Uani 0.5 1 d . . P N 2
C52B C 0.3124(6) 0.6197(11) 0.0040(5) 0.063(5) Uani 0.5 1 d . . P O 2
C56B C 0.1860(13) 0.5310(19) 0.0785(14) 0.157(13) Uani 0.5 1 d . . P P 2
C76B C 0.6171(9) 0.2221(13) 0.2276(9) 0.096(7) Uani 0.5 1 d . U P Q 2
C1 C 0.1350(8) 0.6246(12) 0.1361(9) 0.114(8) Uiso 0.5 1 d D . P . .
O1 O 0.0987(4) 0.5730(7) 0.1310(4) 0.066(3) Uiso 0.5 1 d D . P . .
C2B C 0.3541(16) 0.066(3) 0.1478(10) 0.127(16) Uiso 0.3 1 d D . P . .
C2A C 0.3911(9) 0.0758(13) 0.1488(6) 0.137(8) Uiso 0.7 1 d D . P . .
O2 O 0.3893(5) 0.0903(8) 0.1903(5) 0.206(5) Uiso 1 1 d D . . . .
C3 C 0.2821(8) 0.4400(14) -0.1024(8) 0.116(8) Uiso 0.5 1 d D . P . .
O3 O 0.3292(7) 0.4109(12) -0.0730(5) 0.153(7) Uiso 0.5 1 d D . P . .
C4A C 0.2884(10) 0.2879(16) 0.0989(9) 0.181(11) Uiso 0.7 1 d D . P . .
O4A O 0.2638(4) 0.3109(7) 0.1265(4) 0.110(4) Uiso 0.7 1 d D . P . .
C4B C 0.3046(15) 0.249(3) 0.1261(16) 0.17(2) Uiso 0.3 1 d D . P . .
O4B O 0.3497(9) 0.2212(14) 0.1606(8) 0.090(7) Uiso 0.3 1 d D . P . .
C5A C -0.0244(8) 0.6664(9) 0.0947(7) 0.122(7) Uiso 0.7 1 d D . P . .
C5B C -0.053(2) 0.643(4) 0.070(3) 0.25(4) Uiso 0.3 1 d D . P . .
O5 O -0.0073(4) 0.6072(7) 0.0771(4) 0.161(4) Uiso 1 1 d D . . . .
C6 C 0.2015(11) 0.4127(16) -0.0219(11) 0.176(14) Uiso 0.5 1 d D . P . .
O6A O 0.2394(8) 0.4542(13) 0.0100(8) 0.092(7) Uiso 0.3 1 d D . P . .
O6B O 0.1875(13) 0.4765(19) -0.0076(7) 0.119(14) Uiso 0.2 1 d D . P . .
O7 O 0.0162(5) 0.3486(7) 0.0049(5) 0.201(5) Uiso 1 1 d D . . . .
C7 C -0.0145(8) 0.3971(11) 0.0167(7) 0.214(9) Uiso 1 1 d D . . . .
O8 O 0.5 0.2486(12) 0.25 0.240(9) Uiso 1 2 d DS . P . .
C8 C 0.5472(5) 0.2247(10) 0.2825(5) 0.071(5) 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
C18A W1 C11 141.4(2) . .
C18A W1 C13 70.7(3) . .
C11 W1 C13 70.7(2) . .
C18A W1 C14 99.8(3) . .
C11 W1 C14 73.9(2) . .
C13 W1 C14 79.1(2) . .
C18A W1 C15 146.5(3) . .
C11 W1 C15 72.1(2) . .
C13 W1 C15 142.8(2) . .
C14 W1 C15 90.2(2) . .
C18A W1 C12 95.9(3) . .
C11 W1 C12 74.1(2) . .
C13 W1 C12 76.5(2) . .
C14 W1 C12 144.7(2) . .
C15 W1 C12 94.0(2) . .
C18A W1 C17 76.7(3) . .
C11 W1 C17 132.1(2) . .
C13 W1 C17 130.7(2) . .
C14 W1 C17 71.0(2) . .
C15 W1 C17 76.5(3) . .
C12 W1 C17 143.9(2) . .
C18A W1 C16 76.4(3) . .
C11 W1 C16 131.2(3) . .
C13 W1 C16 131.1(3) . .
C14 W1 C16 142.6(3) . .
C15 W1 C16 76.4(3) . .
C12 W1 C16 72.0(3) . .
C17 W1 C16 72.0(3) . .
C26 W2 C22 145.4(3) . .
C26 W2 C21 141.4(3) . .
C22 W2 C21 72.1(2) . .
C26 W2 C27 75.8(3) . .
C22 W2 C27 79.5(3) . .
C21 W2 C27 137.1(3) . .
C26 W2 C25 86.8(3) . .
C22 W2 C25 99.4(2) . .
C21 W2 C25 73.9(2) . .
C27 W2 C25 143.6(3) . .
C26 W2 C24 110.1(3) . .
C22 W2 C24 83.9(2) . .
C21 W2 C24 74.1(2) . .
C27 W2 C24 71.4(3) . .
C25 W2 C24 145.0(2) . .
C26 W2 C28 75.8(3) . .
C22 W2 C28 73.8(2) . .
C21 W2 C28 126.4(2) . .
C27 W2 C28 72.5(3) . .
C25 W2 C28 72.4(2) . .
C24 W2 C28 140.3(2) . .
C26 W2 C23 72.2(3) . .
C22 W2 C23 142.5(2) . .
C21 W2 C23 71.3(2) . .
C27 W2 C23 124.3(3) . .
C25 W2 C23 78.1(2) . .
C24 W2 C23 78.5(2) . .
C28 W2 C23 137.1(2) . .
C36B W3 C37A 61.5(9) . .
C36B W3 C36A 14.7(8) . .
C37A W3 C36A 75.9(7) . .
C36B W3 C31 143.5(8) . .
C37A W3 C31 140.2(5) . .
C36A W3 C31 133.4(5) . .
C36B W3 C32 92.9(8) . .
C37A W3 C32 146.9(5) . .
C36A W3 C32 78.5(5) . .
C31 W3 C32 72.8(2) . .
C36B W3 C35 110.6(8) . .
C37A W3 C35 67.9(5) . .
C36A W3 C35 121.8(5) . .
C31 W3 C35 72.9(2) . .
C32 W3 C35 144.9(2) . .
C36B W3 C38 73.6(9) . .
C37A W3 C38 78.7(5) . .
C36A W3 C38 72.5(5) . .
C31 W3 C38 130.0(2) . .
C32 W3 C38 73.8(2) . .
C35 W3 C38 136.8(2) . .
C36B W3 C37B 73.8(9) . .
C37A W3 C37B 19.3(5) . .
C36A W3 C37B 87.0(7) . .
C31 W3 C37B 137.3(5) . .
C32 W3 C37B 140.3(5) . .
C35 W3 C37B 73.3(5) . .
C38 W3 C37B 66.6(5) . .
C36B W3 C33 73.0(9) . .
C37A W3 C33 102.8(5) . .
C36A W3 C33 69.8(4) . .
C31 W3 C33 73.0(2) . .
C32 W3 C33 87.5(2) . .
C35 W3 C33 75.6(2) . .
C38 W3 C33 140.5(3) . .
C37B W3 C33 121.8(5) . .
C36B W3 C34 142.5(9) . .
C37A W3 C34 95.0(5) . .
C36A W3 C34 145.7(4) . .
C31 W3 C34 73.3(2) . .
C32 W3 C34 94.3(2) . .
C35 W3 C34 82.8(2) . .
C38 W3 C34 73.3(3) . .
C37B W3 C34 77.3(6) . .
C33 W3 C34 144.0(2) . .
N21 Co1 N21 177.0(3) 2_655 .
N21 Co1 N31 92.78(19) 2_655 .
N21 Co1 N31 89.35(19) . .
N21 Co1 N31 89.35(19) 2_655 2_655
N21 Co1 N31 92.78(19) . 2_655
N31 Co1 N31 89.2(3) . 2_655
N21 Co1 N11 91.06(19) 2_655 2_655
N21 Co1 N11 86.87(19) . 2_655
N31 Co1 N11 175.78(18) . 2_655
N31 Co1 N11 89.1(2) 2_655 2_655
N21 Co1 N11 86.88(19) 2_655 .
N21 Co1 N11 91.05(19) . .
N31 Co1 N11 89.1(2) . .
N31 Co1 N11 175.78(18) 2_655 .
N11 Co1 N11 92.8(3) 2_655 .
O63 Co2 N13 175.9(2) . .
O63 Co2 N22 90.9(2) . .
N13 Co2 N22 91.8(2) . .
O63 Co2 O65 85.1(2) . .
N13 Co2 O65 92.1(2) . .
N22 Co2 O65 175.0(2) . .
O63 Co2 N12 87.9(2) . 2_655
N13 Co2 N12 95.1(2) . 2_655
N22 Co2 N12 91.6(2) . 2_655
O65 Co2 N12 91.3(2) . 2_655
O63 Co2 O61 88.3(2) . .
N13 Co2 O61 88.5(2) . .
N22 Co2 O61 90.1(2) . .
O65 Co2 O61 86.8(2) . .
N12 Co2 O61 175.9(2) 2_655 .
O53 Fe5 N35 176.0(2) . .
O53 Fe5 O55 88.9(2) . .
N35 Fe5 O55 89.5(2) . .
O53 Fe5 N15 90.6(2) . .
N35 Fe5 N15 90.9(2) . .
O55 Fe5 N15 176.5(2) . .
O53 Fe5 N25 88.8(2) . 2_655
N35 Fe5 N25 95.0(2) . 2_655
O55 Fe5 N25 93.1(2) . 2_655
N15 Fe5 N25 90.3(2) . 2_655
O53 Fe5 O51 87.6(2) . .
N35 Fe5 O51 88.6(2) . .
O55 Fe5 O51 84.4(2) . .
N15 Fe5 O51 92.2(2) . .
N25 Fe5 O51 175.6(2) 2_655 .
N32 Co3 O71 179.1(2) . .
N32 Co3 O75 92.7(2) . .
O71 Co3 O75 86.5(2) . .
N32 Co3 N23 91.6(2) . .
O71 Co3 N23 89.2(2) . .
O75 Co3 N23 173.3(2) . .
N32 Co3 N33 90.0(2) . 2_655
O71 Co3 N33 90.1(2) . 2_655
O75 Co3 N33 87.6(2) . 2_655
N23 Co3 N33 97.6(2) . 2_655
N32 Co3 O73 91.19(19) . .
O71 Co3 O73 88.6(2) . .
O75 Co3 O73 87.0(2) . .
N23 Co3 O73 87.8(2) . .
N33 Co3 O73 174.5(2) 2_655 .
N24 Co4 N14 95.6(2) . .
N24 Co4 O41 173.3(2) . .
N14 Co4 O41 90.61(19) . .
N24 Co4 O43 91.8(2) . .
N14 Co4 O43 88.4(2) . .
O41 Co4 O43 86.0(2) . .
N24 Co4 N34 91.6(2) . .
N14 Co4 N34 92.6(2) . .
O41 Co4 N34 90.5(2) . .
O43 Co4 N34 176.4(2) . .
N24 Co4 O45 88.2(2) . .
N14 Co4 O45 173.7(2) . .
O41 Co4 O45 85.4(2) . .
O43 Co4 O45 86.5(2) . .
N34 Co4 O45 92.3(2) . .
N11 C11 W1 177.6(5) . .
C11 N11 Co1 174.3(5) . .
N12 C12 W1 176.4(6) . .
C12 N12 Co2 174.2(6) . 2_655
N13 C13 W1 178.6(5) . .
C13 N13 Co2 178.5(6) . .
N14 C14 W1 176.2(6) . .
C14 N14 Co4 174.7(5) . .
N15 C15 W1 178.3(6) . .
C15 N15 Fe5 175.8(6) . .
N16 C16 W1 176.7(9) . .
N17 C17 W1 177.3(7) . .
N18A C18A W1 178.7(10) . .
N21 C21 W2 177.4(5) . .
C21 N21 Co1 177.2(5) . .
N22 C22 W2 179.5(6) . .
C22 N22 Co2 175.4(6) . .
N23 C23 W2 175.1(6) . .
C23 N23 Co3 175.7(5) . .
N24 C24 W2 175.9(6) . .
C24 N24 Co4 175.3(6) . .
N25 C25 W2 176.7(5) . .
C25 N25 Co5 170.5(6) . 2_655
C25 N25 Fe5 170.5(6) . 2_655
N26 C26 W2 178.8(8) . .
N27B C27 W2 167(2) . .
N27A C27 W2 166(2) . .
N27B N27A C27 69(7) . .
N27A N27B C27 84(7) . .
N28 C28 W2 178.5(7) . .
N31 C31 W3 178.6(5) . .
C31 N31 Co1 178.8(6) . .
N32 C32 W3 177.3(5) . .
C32 N32 Co3 171.4(5) . .
N33 C33 W3 178.2(6) . .
C33 N33 Fe3 175.1(5) . 2_655
C33 N33 Co3 175.1(5) . 2_655
N34 C34 W3 176.8(6) . .
C34 N34 Co4 172.8(5) . .
N35 C35 W3 178.2(6) . .
C35 N35 Fe5 179.4(6) . .
C36B C36A N36A 108(5) . .
C36B C36A N36B 72(5) . .
C36B C36A W3 79(5) . .
N36A C36A W3 172.7(18) . .
N36B C36A W3 151(2) . .
N36B N36A C36A 81(3) . .
N36B N36A C36B 59(3) . .
C36A C36B N36B 82(5) . .
C36A C36B N36A 51(4) . .
C36A C36B W3 86(5) . .
N36B C36B W3 168(3) . .
N36A C36B W3 137(2) . .
N36A N36B C36B 89(4) . .
N36A N36B C36A 64(3) . .
C37B C37A N37A 91(3) . .
C37B C37A N37B 45(2) . .
N37A C37A N37B 45.8(12) . .
C37B C37A W3 83(2) . .
N37A C37A W3 173.3(19) . .
N37B C37A W3 127.5(15) . .
N37B N37A C37A 80.8(16) . .
N37B N37A C37B 49.6(13) . .
C37A C37B N37B 107(3) . .
C37A C37B N37A 58(2) . .
N37B C37B N37A 48.8(16) . .
C37A C37B W3 78(2) . .
N37B C37B W3 175(2) . .
N37A C37B W3 136.1(16) . .
N37A N37B C37B 82(2) . .
N37A N37B C37A 53.3(14) . .
N38 C38 W3 178.7(7) . .
C42A O41 Co4 128.7(12) . .
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 Co4 131.1(8) . .
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 Co4 132.8(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 125.6(15) . .
O51 C52A H52A 109.5 . .
O51 C52A H52B 109.5 . .
H52A C52A H52B 109.5 . .
O51 C52A H52C 109.5 . .
H52A C52A H52C 109.5 . .
H52B C52A H52C 109.5 . .
C54 O53 Fe5 127.2(4) . .
O53 C54 H54A 109.5 . .
O53 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
O53 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
O53 C54 H54D 109.5 . .
H54A C54 H54D 141.1 . .
H54B C54 H54D 56.3 . .
H54C C54 H54D 56.3 . .
O53 C54 H54E 109.5 . .
H54A C54 H54E 56.3 . .
H54B C54 H54E 141.1 . .
H54C C54 H54E 56.3 . .
H54D C54 H54E 109.5 . .
O53 C54 H54F 109.5 . .
H54A C54 H54F 56.3 . .
H54B C54 H54F 56.3 . .
H54C C54 H54F 141.1 . .
H54D C54 H54F 109.5 . .
H54E C54 H54F 109.5 . .
C56A O55 Fe5 119.8(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 123.2(6) . .
O61 C62 H62A 109.5 . .
O61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
O61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C64 O63 Co2 126.4(5) . .
O63 C64 H64A 109.5 . .
O63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
O63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C66 O65 Co2 125.9(6) . .
O65 C66 H66A 109.5 . .
O65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
O65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C72 O71 Co3 126.1(5) . .
O71 C72 H72A 109.5 . .
O71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
O71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C74 O73 Co3 126.7(5) . .
O73 C74 H74A 109.5 . .
O73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
O73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C76A O75 Co3 136.2(11) . .
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 66.6(12) . .
C2B C2A O2 68.2(12) . .
C2A O2 C2B 45(2) . .
C4B C4A O4A 82(3) . .
C4A C4B O4B 146(6) . .
C4A C4B O4A 57(2) . .
O4B C4B O4A 133(4) . .
C5B C5A O5 69.6(19) . .
C5A C5B O5 70(2) . .
O6A C6 O6B 61(2) . .
C6 O6A O6B 60.1(11) . .
C6 O6B O6A 58.7(11) . .
C8 O8 C8 142(2) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C18A 2.129(8) .
W1 C11 2.155(5) .
W1 C13 2.158(7) .
W1 C14 2.165(7) .
W1 C15 2.166(7) .
W1 C12 2.167(7) .
W1 C17 2.179(6) .
W1 C16 2.180(7) .
W2 C26 2.138(6) .
W2 C22 2.145(7) .
W2 C21 2.150(5) .
W2 C27 2.151(8) .
W2 C25 2.155(6) .
W2 C24 2.171(6) .
W2 C28 2.175(7) .
W2 C23 2.179(7) .
W3 C36B 2.11(3) .
W3 C37A 2.137(14) .
W3 C36A 2.139(17) .
W3 C31 2.150(5) .
W3 C32 2.150(6) .
W3 C35 2.153(7) .
W3 C38 2.167(7) .
W3 C37B 2.168(18) .
W3 C33 2.171(6) .
W3 C34 2.178(7) .
Co1 N21 2.077(4) 2_655
Co1 N21 2.077(4) .
Co1 N31 2.085(5) .
Co1 N31 2.085(5) 2_655
Co1 N11 2.087(5) 2_655
Co1 N11 2.087(5) .
Co2 O63 2.078(5) .
Co2 N13 2.081(5) .
Co2 N22 2.101(6) .
Co2 O65 2.109(5) .
Co2 N12 2.115(6) 2_655
Co2 O61 2.138(5) .
Fe5 O53 2.090(5) .
Fe5 N35 2.100(6) .
Fe5 O55 2.101(5) .
Fe5 N15 2.112(6) .
Fe5 N25 2.118(6) 2_655
Fe5 O51 2.138(5) .
Co3 N32 2.102(5) .
Co3 O71 2.103(5) .
Co3 O75 2.108(6) .
Co3 N23 2.116(6) .
Co3 N33 2.123(5) 2_655
Co3 O73 2.129(5) .
Co4 N24 2.095(6) .
Co4 N14 2.101(6) .
Co4 O41 2.103(5) .
Co4 O43 2.104(5) .
Co4 N34 2.126(6) .
Co4 O45 2.131(5) .
C11 N11 1.132(7) .
C12 N12 1.142(8) .
N12 Co2 2.115(6) 2_655
C13 N13 1.153(8) .
C14 N14 1.147(8) .
C15 N15 1.138(8) .
C16 N16 1.142(9) .
C17 N17 1.137(8) .
C18A N18A 1.149(11) .
C21 N21 1.137(7) .
C22 N22 1.147(8) .
C23 N23 1.128(8) .
C24 N24 1.138(8) .
C25 N25 1.130(8) .
N25 Co5 2.118(6) 2_655
N25 Fe5 2.118(6) 2_655
C26 N26 1.128(9) .
C27 N27B 1.14(4) .
C27 N27A 1.21(4) .
N27A N27B 0.54(6) .
C28 N28 1.140(9) .
C31 N31 1.140(7) .
C32 N32 1.166(7) .
C33 N33 1.143(8) .
N33 Fe3 2.123(5) 2_655
N33 Co3 2.123(5) 2_655
C34 N34 1.144(8) .
C35 N35 1.147(8) .
C36A C36B 0.54(3) .
C36A N36A 1.15(3) .
C36A N36B 1.27(3) .
N36A N36B 0.74(3) .
N36A C36B 1.41(4) .
C36B N36B 1.22(4) .
C37A C37B 0.72(2) .
C37A N37A 1.180(19) .
C37A N37B 1.45(2) .
N37A N37B 1.06(3) .
N37A C37B 1.39(2) .
C37B N37B 1.07(2) .
C38 N38 1.145(9) .
O41 C42A 1.34(3) .
C42A H42A 0.98 .
C42A H42B 0.98 .
C42A H42C 0.98 .
O43 C44 1.370(13) .
C44 H44A 0.98 .
C44 H44B 0.98 .
C44 H44C 0.98 .
O45 C46A 1.37(2) .
C46A H46A 0.98 .
C46A H46B 0.98 .
C46A H46C 0.98 .
O51 C52A 1.34(3) .
C52A H52A 0.98 .
C52A H52B 0.98 .
C52A H52C 0.98 .
O53 C54 1.421(10) .
C54 H54A 0.98 .
C54 H54B 0.98 .
C54 H54C 0.98 .
C54 H54D 0.98 .
C54 H54E 0.98 .
C54 H54F 0.98 .
O55 C56A 1.47(2) .
C56A H56A 0.98 .
C56A H56B 0.98 .
C56A H56C 0.98 .
O61 C62 1.418(12) .
C62 H62A 0.98 .
C62 H62B 0.98 .
C62 H62C 0.98 .
O63 C64 1.427(9) .
C64 H64A 0.98 .
C64 H64B 0.98 .
C64 H64C 0.98 .
O65 C66 1.402(11) .
C66 H66A 0.98 .
C66 H66B 0.98 .
C66 H66C 0.98 .
O71 C72 1.454(11) .
C72 H72A 0.98 .
C72 H72B 0.98 .
C72 H72C 0.98 .
O73 C74 1.399(9) .
C74 H74A 0.98 .
C74 H74B 0.98 .
C74 H74C 0.98 .
O75 C76A 1.33(2) .
C76A H76A 0.98 .
C76A H76B 0.98 .
C76A H76C 0.98 .
C76A H76D 0.98 .
C76A H76E 0.98 .
C76A H76F 0.98 .
C1 O1 1.402(10) .
C2B C2A 1.08(5) .
C2B O2 1.415(10) .
C2A O2 1.399(9) .
C3 O3 1.417(10) .
C4A C4B 1.10(5) .
C4A O4A 1.429(10) .
O4A C4B 1.68(5) .
C4B O4B 1.428(10) .
C5A C5B 0.99(9) .
C5A O5 1.445(9) .
C5B O5 1.440(10) .
C6 O6A 1.403(10) .
C6 O6B 1.423(10) .
O6A O6B 1.44(4) .
O7 C7 1.443(9) .
O8 C8 1.416(9) .
O8 C8 1.416(9) 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
C36B C36A N36A N36B -5(6)
N36B C36A N36A C36B 5(6)
N36A C36A C36B N36B 3(4)
W3 C36A C36B N36B -176(2)
N36B C36A C36B N36A -3(4)
W3 C36A C36B N36A -178(2)
N36A C36A C36B W3 178(2)
N36B C36A C36B W3 176(2)
N36B N36A C36B C36A 175(7)
C36A N36A C36B N36B -175(7)
N36B N36A C36B W3 173(4)
C36A N36A C36B W3 -2(3)
C36A N36A N36B C36B 2(3)
C36B N36A N36B C36A -2(3)
C36A C36B N36B N36A -4(6)
W3 C36B N36B N36A -24(15)
N36A C36B N36B C36A 4(6)
W3 C36B N36B C36A -20(10)
C36B C36A N36B N36A 175(6)
W3 C36A N36B N36A -176(3)
N36A C36A N36B C36B -175(6)
W3 C36A N36B C36B 9(4)
C37B C37A N37A N37B -1(3)
N37B C37A N37A C37B 1(3)
N37A C37A C37B N37B 1(3)
W3 C37A C37B N37B -178(2)
N37B C37A C37B N37A -1(3)
W3 C37A C37B N37A -179.5(14)
N37A C37A C37B W3 179.5(14)
N37B C37A C37B W3 178(2)
N37B N37A C37B C37A 178(4)
C37A N37A C37B N37B -178(4)
N37B N37A C37B W3 177(3)
C37A N37A C37B W3 -1(2)
C37A N37A N37B C37B 1(2)
C37B N37A N37B C37A -1(2)
C37A C37B N37B N37A -2(4)
N37A C37B N37B C37A 2(4)
C37B C37A N37B N37A 178(4)
W3 C37A N37B N37A -180(2)
N37A C37A N37B C37B -178(4)
W3 C37A N37B C37B 2(3)
O4A C4A C4B O4B -119(10)
C4A O4A C4B O4B 138(9)
