#------------------------------------------------------------------------------
#$Date: 2019-11-25 08:48:01 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240558 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/99/4129920.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_4129920
loop_
_publ_author_name
'Chorazy, Szymon'
'Stanek, Jan J.'
'Nogaś, Wojciech'
'Majcher, Anna M.'
'Rams, Michał'
'Kozieł, Marcin'
'Juszyńska-Gałązka, Ewa'
'Nakabayashi, Koji'
'Ohkoshi, Shin-ichi'
'Sieklucka, Barbara'
'Podgajny, Robert'
_publ_section_title
;
 Tuning of Charge Transfer Assisted Phase Transition and Slow Magnetic
 Relaxation Functionalities in {Fe(9-x)Co(x)[W(CN)8]6} (x = 0-9) Molecular
 Solid Solution.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1635
_journal_page_last               1646
_journal_paper_doi               10.1021/jacs.5b11924
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C84 H60 Co6 Fe3 N48 O36 W6'
_chemical_formula_sum            'C84 H60 Co6 Fe3 N48 O36 W6'
_chemical_formula_weight         3942.03
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2015-01-27T13:34:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.2940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.8284(14)
_cell_length_b                   18.8799(11)
_cell_length_c                   32.3040(16)
_cell_measurement_reflns_used    76905
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.486
_cell_measurement_theta_min      2.994
_cell_measurement_wavelength     0.71075
_cell_volume                     16025.4(15)
_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  0.0586
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       37
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            76905
_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         27.486
_diffrn_reflns_theta_min         2.994
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.223
_exptl_absorpt_correction_T_max  0.593
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7488
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.76
_refine_diff_density_min         -3.009
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     894
_refine_ls_number_reflns         18317
_refine_ls_number_restraints     103
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0639P)²+223.0174P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.13
_refine_ls_wR_factor_ref         0.1551
_reflns_Friedel_coverage         0
_reflns_number_gt                13919
_reflns_number_total             18317
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b11924_si_003.cif
_cod_data_source_block           Co6Fe3W6_LT
_cod_original_cell_volume        16025.3(15)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4129920
_shelx_estimated_absorpt_t_min   0.489
_shelx_estimated_absorpt_t_max   0.623
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 0.41879(2) 0.83591(2) 0.11908(2) 0.04083(10) Uani 1 1 d . . . . .
W2 W 0.67632(2) 0.65776(2) 0.23549(2) 0.03674(10) Uani 1 1 d . . . . .
W3 W 0.44034(2) 0.44234(2) 0.12472(2) 0.03826(10) Uani 1 1 d . . . . .
Co1 Co 0.5 0.64482(7) 0.25 0.0237(3) Uani 1 2 d S T P . .
Co2 Co 0.60564(4) 0.92047(7) 0.23186(5) 0.0473(3) Uani 1 1 d . . . . .
Fe5 Fe 0.28460(4) 0.62304(7) 0.08860(4) 0.0411(3) Uani 0.75 1 d . . P . .
Co5 Co 0.28460(4) 0.62304(7) 0.08860(4) 0.0411(3) Uani 0.25 1 d . . P . .
Co3 Co 0.62964(4) 0.38457(6) 0.24731(4) 0.0360(3) Uani 0.25 1 d . . P . .
Fe3 Fe 0.62964(4) 0.38457(6) 0.24731(4) 0.0360(3) Uani 0.75 1 d . . P . .
Co4 Co 0.52698(5) 0.65200(8) 0.06763(4) 0.0482(3) Uani 1 1 d . . . . .
C11 C 0.4534(3) 0.7583(4) 0.1726(3) 0.0316(16) Uani 1 1 d . . . . .
N11 N 0.4722(2) 0.7184(4) 0.2009(2) 0.0335(14) Uani 1 1 d . . . . .
C12 C 0.4089(3) 0.8756(5) 0.1777(3) 0.045(2) Uani 1 1 d . . . . .
N12 N 0.4056(3) 0.8963(4) 0.2097(3) 0.0517(19) Uani 1 1 d . . . . .
C13 C 0.4934(3) 0.8721(5) 0.1637(3) 0.042(2) Uani 1 1 d . . . . .
N13 N 0.5327(3) 0.8909(4) 0.1875(3) 0.0491(19) Uani 1 1 d . . . . .
C14 C 0.4653(3) 0.7681(5) 0.0974(3) 0.043(2) Uani 1 1 d . . . . .
N14 N 0.4882(3) 0.7296(4) 0.0862(2) 0.0455(18) Uani 1 1 d . . . . .
C15 C 0.3630(3) 0.7529(5) 0.1077(3) 0.046(2) Uani 1 1 d . . . . .
N15 N 0.3337(3) 0.7096(5) 0.1000(3) 0.054(2) Uani 1 1 d . . . . .
C16 C 0.3470(4) 0.8917(7) 0.0956(4) 0.078(3) Uani 1 1 d . U . . .
N16 N 0.3076(6) 0.9187(10) 0.0821(5) 0.151(7) Uani 1 1 d . . . . .
C17 C 0.3823(4) 0.8281(6) 0.0460(4) 0.057(3) Uani 1 1 d . . . . .
N17 N 0.3604(4) 0.8219(6) 0.0071(3) 0.070(3) Uani 1 1 d . . . . .
C18A C 0.4344(6) 0.9340(8) 0.0957(5) 0.109(6) Uani 1 1 d . . . . .
N18A N 0.4429(7) 0.9871(9) 0.0829(5) 0.170(9) Uani 1 1 d . . . . .
C21 C 0.6044(2) 0.6524(4) 0.2426(2) 0.0265(14) Uani 1 1 d . U . . .
N21 N 0.5684(2) 0.6476(3) 0.2461(2) 0.0312(14) Uani 1 1 d . . . . .
C22 C 0.6480(3) 0.7631(5) 0.2318(3) 0.042(2) Uani 1 1 d . . . . .
N22 N 0.6333(3) 0.8199(4) 0.2305(3) 0.053(2) Uani 1 1 d . . . . .
C23 C 0.6552(3) 0.5473(5) 0.2348(3) 0.0345(17) Uani 1 1 d . . . . .
N23 N 0.6459(3) 0.4906(4) 0.2379(2) 0.0428(17) Uani 1 1 d . . . . .
C24 C 0.6183(3) 0.6467(5) 0.1673(3) 0.0406(19) Uani 1 1 d . . . . .
N24 N 0.5866(3) 0.6443(4) 0.1312(3) 0.0508(19) Uani 1 1 d . . . . .
C25 C 0.6972(3) 0.6375(5) 0.3065(3) 0.0399(19) Uani 1 1 d . . . . .
N25 N 0.7058(3) 0.6264(4) 0.3439(2) 0.0429(17) Uani 1 1 d . . . . .
C26 C 0.7396(3) 0.5954(5) 0.2406(3) 0.049(2) Uani 1 1 d . U . . .
N26 N 0.7735(4) 0.5620(6) 0.2434(5) 0.099(4) Uani 1 1 d . . . . .
C27 C 0.7018(4) 0.7058(9) 0.1874(4) 0.087(5) Uani 1 1 d . . . . .
N27A N 0.7226(11) 0.749(2) 0.1733(13) 0.112(13) Uani 0.5 1 d . . P . .
N27B N 0.7133(11) 0.7188(19) 0.1574(7) 0.079(10) Uani 0.5 1 d . . P . .
C28 C 0.7415(3) 0.7232(5) 0.2743(3) 0.047(2) Uani 1 1 d . . . . .
N28 N 0.7753(3) 0.7586(5) 0.2938(3) 0.060(2) Uani 1 1 d . . . . .
C31 C 0.4648(3) 0.5253(5) 0.1757(3) 0.0369(18) Uani 1 1 d . . . . .
N31 N 0.4764(2) 0.5690(4) 0.2021(2) 0.0357(15) Uani 1 1 d . . . . .
C32 C 0.5138(3) 0.4119(5) 0.1750(3) 0.0367(18) Uani 1 1 d . . . . .
N32 N 0.5542(3) 0.3967(4) 0.2004(2) 0.0420(17) Uani 1 1 d . . . . .
C33 C 0.4088(3) 0.4169(5) 0.1730(3) 0.0390(18) Uani 1 1 d . . . . .
N33 N 0.3927(3) 0.4038(4) 0.1992(2) 0.0417(16) Uani 1 1 d . . . . .
C34 C 0.4690(3) 0.5273(5) 0.0967(3) 0.0399(19) Uani 1 1 d . . . . .
N34 N 0.4874(3) 0.5700(5) 0.0837(2) 0.0476(18) Uani 1 1 d . . . . .
C35 C 0.3769(3) 0.5128(5) 0.1081(3) 0.044(2) Uani 1 1 d . . . . .
N35 N 0.3447(3) 0.5510(5) 0.1014(2) 0.0503(19) Uani 1 1 d . . . . .
C36A C 0.4359(9) 0.3303(14) 0.1297(8) 0.067(6) Uani 0.6 1 d . U P . .
N36A N 0.4348(10) 0.2694(15) 0.1369(9) 0.103(8) Uani 0.6 1 d . U P . .
C36B C 0.4136(11) 0.3361(15) 0.1131(10) 0.050(6) Uani 0.4 1 d . U P . .
N36B N 0.4045(17) 0.2791(16) 0.1108(11) 0.103(12) Uani 0.4 1 d . . P . .
C37A C 0.3802(9) 0.4157(14) 0.0645(8) 0.079(6) Uani 0.6 1 d . U P . .
N37A N 0.3473(11) 0.4002(16) 0.0288(10) 0.128(9) Uani 0.6 1 d . U P . .
C37B C 0.3948(10) 0.4356(13) 0.0507(8) 0.046(6) Uani 0.4 1 d . U P . .
N37B N 0.3734(11) 0.4335(16) 0.0143(6) 0.084(9) Uani 0.4 1 d D . P . .
C38 C 0.4789(4) 0.3926(6) 0.0877(3) 0.056(3) Uani 1 1 d . . . . .
N38 N 0.5002(4) 0.3673(6) 0.0680(3) 0.072(3) Uani 1 1 d . . . . .
O41 O 0.4719(3) 0.6546(4) 0.0012(2) 0.062(2) Uani 1 1 d . . . A 1
C42A C 0.4249(7) 0.6878(12) -0.0164(6) 0.061(5) Uani 0.6 1 d . U P A 1
H42A H 0.4051 0.6724 0.0004 0.091 Uiso 1 1 calc R U . A 1
H42B H 0.4067 0.6752 -0.0485 0.091 Uiso 1 1 calc R U . A 1
H42C H 0.4298 0.7392 -0.0136 0.091 Uiso 1 1 calc R U . A 1
O43 O 0.5636(3) 0.7316(5) 0.0474(3) 0.076(2) Uani 1 1 d . U . B 1
C44 C 0.6130(9) 0.7380(13) 0.0545(8) 0.180(10) Uani 1 1 d . U . B 1
H44A H 0.6327 0.6993 0.0741 0.27 Uiso 1 1 calc R U . B 1
H44B H 0.6262 0.7835 0.0691 0.27 Uiso 1 1 calc R U . B 1
H44C H 0.6159 0.7357 0.0253 0.27 Uiso 1 1 calc R U . B 1
O45 O 0.5659(3) 0.5795(5) 0.0433(3) 0.069(2) Uani 1 1 d . . . C 1
C46A C 0.5575(10) 0.5171(15) 0.0316(8) 0.065(6) Uani 0.5 1 d . . P C 1
H46A H 0.5597 0.4883 0.0576 0.098 Uiso 0.5 1 calc R U P C 1
H46B H 0.5826 0.5006 0.0207 0.098 Uiso 0.5 1 calc R U P C 1
H46C H 0.5232 0.5128 0.0072 0.098 Uiso 0.5 1 calc R U P C 1
O51 O 0.2691(3) 0.6201(5) 0.0188(2) 0.068(2) Uani 1 1 d . . . D 1
C52A C 0.2682(9) 0.6810(17) -0.0057(10) 0.088(8) Uani 0.5 1 d . U P D 1
H52A H 0.2673 0.7227 0.012 0.132 Uiso 0.5 1 calc R U P D 1
H52B H 0.2379 0.6805 -0.0345 0.132 Uiso 0.5 1 calc R U P D 1
H52C H 0.2987 0.6826 -0.0118 0.132 Uiso 0.5 1 calc R U P D 1
O53 O 0.2223(2) 0.6906(4) 0.0714(2) 0.0595(18) Uani 1 1 d . . . E 1
C54 C 0.2176(5) 0.7499(7) 0.0970(4) 0.080(4) Uani 1 1 d . . . E 1
H54A H 0.1842 0.7722 0.0808 0.12 Uiso 0.5 1 calc R U P E 1
H54B H 0.2208 0.7338 0.1269 0.12 Uiso 0.5 1 calc R U P E 1
H54C H 0.2444 0.7844 0.1007 0.12 Uiso 0.5 1 calc R U P E 1
H54D H 0.2488 0.7548 0.1248 0.12 Uiso 0.5 1 calc R U P E 1
H54E H 0.2121 0.7931 0.0787 0.12 Uiso 0.5 1 calc R U P E 1
H54F H 0.1885 0.7425 0.1049 0.12 Uiso 0.5 1 calc R U P E 1
O55 O 0.2340(3) 0.5375(4) 0.0741(3) 0.073(2) Uani 1 1 d D . . F 1
C56A C 0.2476(13) 0.4767(17) 0.1071(8) 0.116(14) Uani 0.5 1 d . . P F 1
H56A H 0.2616 0.4378 0.0957 0.173 Uiso 0.5 1 calc R U P F 1
H56B H 0.217 0.4604 0.1104 0.173 Uiso 0.5 1 calc R U P F 1
H56C H 0.273 0.4924 0.1367 0.173 Uiso 0.5 1 calc R U P F 1
O61 O 0.6204(3) 0.9502(4) 0.1753(3) 0.070(2) Uani 1 1 d . . . G 1
C62 C 0.6081(6) 0.9052(10) 0.1361(5) 0.104(5) Uani 1 1 d . . . G 1
H62A H 0.615 0.8557 0.1459 0.156 Uiso 1 1 calc R U . G 1
H62B H 0.629 0.9187 0.1199 0.156 Uiso 1 1 calc R U . G 1
H62C H 0.5721 0.9106 0.1159 0.156 Uiso 1 1 calc R U . G 1
O63 O 0.6770(3) 0.9559(4) 0.2736(3) 0.074(2) Uani 1 1 d . . . H 1
C64 C 0.7134(4) 0.9199(8) 0.3117(5) 0.084(4) Uani 1 1 d . . . H 1
H64A H 0.7339 0.9545 0.3344 0.126 Uiso 1 1 calc R U . H 1
H64B H 0.7356 0.8913 0.302 0.126 Uiso 1 1 calc R U . H 1
H64C H 0.6958 0.8889 0.3249 0.126 Uiso 1 1 calc R U . H 1
O65 O 0.5836(3) 1.0257(4) 0.2338(3) 0.071(2) Uani 1 1 d . . . I 1
C66 C 0.5348(6) 1.0517(8) 0.2060(7) 0.112(6) Uani 1 1 d . . . I 1
H66A H 0.5272 1.0418 0.1741 0.167 Uiso 1 1 calc R U . I 1
H66B H 0.5338 1.103 0.2104 0.167 Uiso 1 1 calc R U . I 1
H66C H 0.5094 1.0285 0.2143 0.167 Uiso 1 1 calc R U . I 1
O71 O 0.7054(2) 0.3722(4) 0.2942(3) 0.0587(18) Uani 1 1 d . . . J 1
C72 C 0.7491(5) 0.3998(9) 0.2883(5) 0.091(4) Uani 1 1 d . . . J 1
H72A H 0.7402 0.4074 0.2559 0.137 Uiso 1 1 calc R U . J 1
H72B H 0.7772 0.3657 0.3004 0.137 Uiso 1 1 calc R U . J 1
H72C H 0.7596 0.4448 0.3046 0.137 Uiso 1 1 calc R U . J 1
O73 O 0.6521(3) 0.3570(4) 0.1948(2) 0.0549(17) Uani 1 1 d . . . K 1
C74 C 0.6345(5) 0.3878(9) 0.1520(4) 0.088(5) Uani 1 1 d . . . K 1
H74A H 0.5984 0.3766 0.1351 0.132 Uiso 1 1 calc R U . K 1
H74B H 0.6539 0.3692 0.1356 0.132 Uiso 1 1 calc R U . K 1
H74C H 0.6389 0.4392 0.1552 0.132 Uiso 1 1 calc R U . K 1
O75 O 0.6205(3) 0.2767(4) 0.2550(3) 0.067(2) Uani 1 1 d . . . L 1
C76A C 0.6473(10) 0.2247(18) 0.2733(16) 0.16(2) Uani 0.5 1 d . . P L 1
H76A H 0.6257 0.1826 0.2679 0.236 Uiso 0.25 1 calc R U P L 1
H76B H 0.6722 0.2174 0.2603 0.236 Uiso 0.25 1 calc R U P L 1
H76C H 0.665 0.2331 0.306 0.236 Uiso 0.25 1 calc R U P L 1
H76D H 0.683 0.2395 0.2883 0.236 Uiso 0.25 1 calc R U P L 1
H76E H 0.6364 0.2047 0.2958 0.236 Uiso 0.25 1 calc R U P L 1
H76F H 0.6436 0.189 0.2502 0.236 Uiso 0.25 1 calc R U P L 1
C42B C 0.4156(16) 0.651(2) -0.0102(14) 0.083(12) Uani 0.4 1 d . U P M 2
C46B C 0.5831(11) 0.5083(18) 0.0619(11) 0.087(8) Uani 0.5 1 d . . P N 2
C52B C 0.3119(10) 0.610(2) 0.0027(8) 0.111(12) Uani 0.5 1 d . . P O 2
C56B C 0.1811(18) 0.539(2) 0.0797(16) 0.147(15) Uiso 0.5 1 d . . P P 2
C76B C 0.6209(15) 0.218(2) 0.2275(14) 0.117(11) Uani 0.5 1 d . U P Q 2
C1 C 0.1484(12) 0.611(3) 0.1371(17) 0.166(18) Uiso 0.5 1 d D . P . .
O1 O 0.1034(6) 0.5773(9) 0.1353(5) 0.069(4) Uiso 0.5 1 d D . P . .
C2B C 0.3358(16) 0.080(5) 0.152(2) 0.18(3) Uiso 0.3 1 d D . P . .
C2A C 0.3907(13) 0.0785(18) 0.1469(9) 0.153(11) Uiso 0.7 1 d D . P . .
O2 O 0.3854(8) 0.0862(11) 0.1881(7) 0.210(8) Uiso 1 1 d D . . . .
C3 C 0.2808(13) 0.440(2) -0.1053(14) 0.140(14) Uiso 0.5 1 d D . P . .
O3 O 0.3292(13) 0.412(2) -0.0759(7) 0.193(14) Uiso 0.5 1 d D . P . .
C4A C 0.2897(15) 0.291(2) 0.0996(13) 0.196(16) Uiso 0.7 1 d D . P . .
O4A O 0.2622(6) 0.3131(9) 0.1254(5) 0.105(5) Uiso 0.7 1 d D . P . .
C4B C 0.308(2) 0.250(3) 0.1182(17) 0.111(19) Uiso 0.3 1 d D . P . .
O4B O 0.3431(17) 0.217(3) 0.1588(16) 0.141(15) Uiso 0.3 1 d D . P . .
C5A C -0.0260(13) 0.6659(15) 0.0945(11) 0.134(10) Uiso 0.7 1 d D . P . .
C5B C -0.054(2) 0.644(6) 0.064(4) 0.24(5) Uiso 0.3 1 d D . P . .
O5 O -0.0061(9) 0.6093(13) 0.0770(8) 0.244(9) Uiso 1 1 d D . . . .
C6 C 0.202(3) 0.407(4) -0.028(2) 0.28(4) Uiso 0.5 1 d D . P . .
O6A O 0.2363(17) 0.453(2) 0.0054(15) 0.128(14) Uiso 0.3 1 d D . P . .
O6B O 0.192(3) 0.465(4) -0.005(3) 0.17(3) Uiso 0.2 1 d D . P . .
O7 O 0.0158(10) 0.3458(13) 0.0023(9) 0.245(10) Uiso 1 1 d D . . . .
C7 C -0.0107(16) 0.396(2) 0.0179(15) 0.30(2) Uiso 1 1 d D . . . .
O8 O 0.5 0.2540(17) 0.25 0.246(13) Uiso 1 2 d DS . P . .
C8 C 0.5464(8) 0.2213(15) 0.2782(9) 0.094(9) 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 C13 70.2(4) . .
C18A W1 C17 75.4(5) . .
C13 W1 C17 131.2(4) . .
C18A W1 C12 97.7(6) . .
C13 W1 C12 76.0(3) . .
C17 W1 C12 143.3(4) . .
C18A W1 C16 76.2(6) . .
C13 W1 C16 129.0(5) . .
C17 W1 C16 71.6(4) . .
C12 W1 C16 71.7(4) . .
C18A W1 C15 145.6(4) . .
C13 W1 C15 144.3(3) . .
C17 W1 C15 76.8(4) . .
C12 W1 C15 92.5(4) . .
C16 W1 C15 75.9(5) . .
C18A W1 C14 98.7(6) . .
C13 W1 C14 79.8(3) . .
C17 W1 C14 72.2(3) . .
C12 W1 C14 144.0(3) . .
C16 W1 C14 143.6(4) . .
C15 W1 C14 91.9(4) . .
C18A W1 C11 141.2(4) . .
C13 W1 C11 71.0(3) . .
C17 W1 C11 133.1(4) . .
C12 W1 C11 73.7(3) . .
C16 W1 C11 131.9(4) . .
C15 W1 C11 73.3(3) . .
C14 W1 C11 73.4(3) . .
C26 W2 C22 145.0(3) . .
C26 W2 C25 87.9(3) . .
C22 W2 C25 99.1(3) . .
C26 W2 C24 107.9(3) . .
C22 W2 C24 85.1(3) . .
C25 W2 C24 146.1(3) . .
C26 W2 C28 76.0(4) . .
C22 W2 C28 73.8(3) . .
C25 W2 C28 71.9(3) . .
C24 W2 C28 140.3(3) . .
C26 W2 C23 72.3(3) . .
C22 W2 C23 142.7(3) . .
C25 W2 C23 78.1(3) . .
C24 W2 C23 78.5(3) . .
C28 W2 C23 136.7(3) . .
C26 W2 C27 75.8(5) . .
C22 W2 C27 78.7(5) . .
C25 W2 C27 143.9(4) . .
C24 W2 C27 70.0(4) . .
C28 W2 C27 73.0(5) . .
C23 W2 C27 124.8(5) . .
C26 W2 C21 142.3(3) . .
C22 W2 C21 72.0(3) . .
C25 W2 C21 75.0(3) . .
C24 W2 C21 74.4(3) . .
C28 W2 C21 127.0(3) . .
C23 W2 C21 71.4(3) . .
C27 W2 C21 135.3(4) . .
C37A W3 C36B 60.1(11) . .
C37A W3 C36A 77.1(10) . .
C36B W3 C36A 17.7(8) . .
C37A W3 C35 67.5(7) . .
C36B W3 C35 109.4(8) . .
C36A W3 C35 124.4(7) . .
C37A W3 C32 146.1(7) . .
C36B W3 C32 93.1(8) . .
C36A W3 C32 75.4(7) . .
C35 W3 C32 146.0(3) . .
C37A W3 C38 78.2(7) . .
C36B W3 C38 73.9(8) . .
C36A W3 C38 70.7(6) . .
C35 W3 C38 135.5(4) . .
C32 W3 C38 74.3(3) . .
C37A W3 C33 100.7(8) . .
C36B W3 C33 71.8(8) . .
C36A W3 C33 70.6(6) . .
C35 W3 C33 75.5(3) . .
C32 W3 C33 88.4(3) . .
C38 W3 C33 140.5(4) . .
C37A W3 C34 96.0(8) . .
C36B W3 C34 143.0(8) . .
C36A W3 C34 144.4(6) . .
C35 W3 C34 82.4(3) . .
C32 W3 C34 95.0(3) . .
C38 W3 C34 73.6(4) . .
C33 W3 C34 144.4(3) . .
C37A W3 C31 140.8(7) . .
C36B W3 C31 142.7(8) . .
C36A W3 C31 132.1(7) . .
C35 W3 C31 73.7(3) . .
C32 W3 C31 73.0(3) . .
C38 W3 C31 130.9(4) . .
C33 W3 C31 73.4(3) . .
C34 W3 C31 73.8(3) . .
C37A W3 C37B 21.8(8) . .
C36B W3 C37B 75.1(11) . .
C36A W3 C37B 89.8(9) . .
C35 W3 C37B 72.5(7) . .
C32 W3 C37B 139.9(7) . .
C38 W3 C37B 65.6(7) . .
C33 W3 C37B 122.0(7) . .
C34 W3 C37B 75.5(7) . .
C31 W3 C37B 136.6(7) . .
N31 Co1 N31 89.1(4) . 2_655
N31 Co1 N11 176.6(3) . 2_655
N31 Co1 N11 89.2(3) 2_655 2_655
N31 Co1 N11 89.2(3) . .
N31 Co1 N11 176.6(3) 2_655 .
N11 Co1 N11 92.6(4) 2_655 .
N31 Co1 N21 90.0(3) . .
N31 Co1 N21 92.1(3) 2_655 .
N11 Co1 N21 87.0(3) 2_655 .
N11 Co1 N21 90.9(3) . .
N31 Co1 N21 92.1(3) . 2_655
N31 Co1 N21 90.0(3) 2_655 2_655
N11 Co1 N21 90.9(3) 2_655 2_655
N11 Co1 N21 87.0(3) . 2_655
N21 Co1 N21 177.0(4) . 2_655
O63 Co2 N22 91.2(3) . .
O63 Co2 N13 176.3(3) . .
N22 Co2 N13 91.6(3) . .
O63 Co2 N12 87.9(3) . 2_655
N22 Co2 N12 91.4(3) . 2_655
N13 Co2 N12 94.2(3) . 2_655
O63 Co2 O65 84.6(3) . .
N22 Co2 O65 175.1(3) . .
N13 Co2 O65 92.4(3) . .
N12 Co2 O65 91.1(3) 2_655 .
O63 Co2 O61 88.7(3) . .
N22 Co2 O61 90.5(3) . .
N13 Co2 O61 89.0(3) . .
N12 Co2 O61 176.2(3) 2_655 .
O65 Co2 O61 86.8(3) . .
O53 Fe5 N25 89.4(3) . 2_655
O53 Fe5 N15 90.9(3) . .
N25 Fe5 N15 90.1(3) 2_655 .
O53 Fe5 O55 88.2(3) . .
N25 Fe5 O55 92.2(3) 2_655 .
N15 Fe5 O55 177.5(3) . .
O53 Fe5 N35 175.8(3) . .
N25 Fe5 N35 94.0(3) 2_655 .
N15 Fe5 N35 91.5(3) . .
O55 Fe5 N35 89.3(3) . .
O53 Fe5 O51 87.1(3) . .
N25 Fe5 O51 175.8(3) 2_655 .
N15 Fe5 O51 92.3(3) . .
O55 Fe5 O51 85.3(3) . .
N35 Fe5 O51 89.3(3) . .
O75 Co3 N32 92.8(3) . .
O75 Co3 O71 87.2(3) . .
N32 Co3 O71 179.8(3) . .
O75 Co3 N23 173.6(3) . .
N32 Co3 N23 91.1(3) . .
O71 Co3 N23 89.0(3) . .
O75 Co3 N33 88.5(3) . 2_655
N32 Co3 N33 89.9(3) . 2_655
O71 Co3 N33 90.3(3) . 2_655
N23 Co3 N33 96.6(3) . 2_655
O75 Co3 O73 87.2(3) . .
N32 Co3 O73 90.9(3) . .
O71 Co3 O73 88.9(3) . .
N23 Co3 O73 87.6(3) . .
N33 Co3 O73 175.6(3) 2_655 .
N24 Co4 N14 95.1(3) . .
N24 Co4 O41 174.1(3) . .
N14 Co4 O41 90.5(3) . .
N24 Co4 O43 92.4(3) . .
N14 Co4 O43 89.1(3) . .
O41 Co4 O43 85.9(3) . .
N24 Co4 N34 90.9(3) . .
N14 Co4 N34 92.1(3) . .
O41 Co4 N34 90.6(3) . .
O43 Co4 N34 176.4(3) . .
N24 Co4 O45 88.4(3) . .
N14 Co4 O45 174.4(3) . .
O41 Co4 O45 85.9(3) . .
O43 Co4 O45 86.3(4) . .
N34 Co4 O45 92.3(3) . .
N11 C11 W1 178.9(8) . .
C11 N11 Co1 175.6(6) . .
N12 C12 W1 177.4(8) . .
C12 N12 Co2 171.9(8) . 2_655
N13 C13 W1 179.4(8) . .
C13 N13 Co2 177.4(8) . .
N14 C14 W1 176.4(8) . .
C14 N14 Co4 174.9(7) . .
N15 C15 W1 177.2(9) . .
C15 N15 Fe5 175.0(8) . .
N16 C16 W1 176.8(16) . .
N17 C17 W1 176.0(10) . .
N18A C18A W1 180(2) . .
N21 C21 W2 177.8(7) . .
C21 N21 Co1 176.0(7) . .
N22 C22 W2 178.9(10) . .
C22 N22 Co2 176.0(8) . .
N23 C23 W2 174.8(8) . .
C23 N23 Co3 177.1(7) . .
N24 C24 W2 176.5(8) . .
C24 N24 Co4 173.0(8) . .
N25 C25 W2 176.5(7) . .
C25 N25 Co5 170.2(7) . 2_655
C25 N25 Fe5 170.2(7) . 2_655
N26 C26 W2 179.9(13) . .
N27B C27 W2 167(2) . .
N27A C27 W2 157(2) . .
N27B N27A C27 69(4) . .
N27A N27B C27 74(4) . .
N28 C28 W2 178.3(9) . .
N31 C31 W3 178.4(7) . .
C31 N31 Co1 177.6(7) . .
N32 C32 W3 176.5(7) . .
C32 N32 Co3 171.9(8) . .
N33 C33 W3 178.8(7) . .
C33 N33 Fe3 173.9(7) . 2_655
C33 N33 Co3 173.9(7) . 2_655
N34 C34 W3 175.2(8) . .
C34 N34 Co4 173.2(7) . .
N35 C35 W3 176.8(9) . .
C35 N35 Fe5 179.7(9) . .
C36B C36A N36A 103(5) . .
C36B C36A N36B 59(4) . .
N36A C36A N36B 45(2) . .
C36B C36A W3 81(4) . .
N36A C36A W3 174(2) . .
N36B C36A W3 139(3) . .
N36B N36A C36A 74(3) . .
N36B N36A C36B 49(2) . .
C36A C36B N36B 91(5) . .
C36A C36B N36A 51(4) . .
C36A C36B W3 82(4) . .
N36B C36B W3 172(4) . .
N36A C36B W3 132(2) . .
N36A N36B C36B 91(4) . .
N36A N36B C36A 61(3) . .
C37B C37A N37A 88(3) . .
N37A C37A N37B 49.3(18) . .
C37B C37A W3 89(3) . .
N37A C37A W3 177(2) . .
N37B C37A W3 128(2) . .
C37A N37A N37B 83(2) . .
N37B N37A C37B 47.5(17) . .
C37A C37B N37B 113(4) . .
C37A C37B N37A 57(3) . .
N37B C37B N37A 56(2) . .
C37A C37B W3 69(2) . .
N37B C37B W3 178(3) . .
N37A C37B W3 126(2) . .
C37B N37B N37A 76(3) . .
N37A N37B C37A 48.0(17) . .
N38 C38 W3 178.5(11) . .
C42A O41 Co4 129.6(8) . .
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 130.0(12) . .
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 131.7(12) . .
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 122.1(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 127.0(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 118.4(11) . .
O55 C56A H56A 109.5 . .
O55 C56A H56B 109.5 . .
H56A C56A H56B 109.5 . .
O55 C56A H56C 109.5 . .
H56A C56A H56C 109.5 . .
H56B C56A H56C 109.5 . .
C62 O61 Co2 122.5(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 126.7(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 Co2 123.2(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 Co3 124.7(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 Co3 126.0(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 Co3 138.4(14) . .
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 . .
O2 C2B C2A 53.6(19) . .
O2 C2A C2B 54.5(19) . .
C2A O2 C2B 72(4) . .
C4B C4A O4A 99(4) . .
C4A C4B O4B 154(7) . .
C4A C4B O4A 50(3) . .
O4B C4B O4A 116(4) . .
C5B C5A O5 68(3) . .
C5A C5B O5 68(3) . .
O6A C6 O6B 50(4) . .
O6B O6A C6 65.6(19) . .
O6A O6B C6 64.7(19) . .
C8 O8 C8 128(4) 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 2.117(12) .
W1 C13 2.149(9) .
W1 C17 2.160(11) .
W1 C12 2.162(10) .
W1 C16 2.163(10) .
W1 C15 2.166(9) .
W1 C14 2.167(10) .
W1 C11 2.169(8) .
W2 C26 2.120(8) .
W2 C22 2.135(9) .
W2 C25 2.151(9) .
W2 C24 2.158(9) .
W2 C28 2.167(9) .
W2 C23 2.170(9) .
W2 C27 2.171(11) .
W2 C21 2.180(6) .
W3 C37A 2.07(2) .
W3 C36B 2.13(3) .
W3 C36A 2.13(3) .
W3 C35 2.143(8) .
W3 C32 2.150(8) .
W3 C38 2.156(9) .
W3 C33 2.159(9) .
W3 C34 2.166(9) .
W3 C31 2.170(9) .
W3 C37B 2.21(2) .
Co1 N31 2.009(7) .
Co1 N31 2.009(7) 2_655
Co1 N11 2.010(7) 2_655
Co1 N11 2.010(7) .
Co1 N21 2.026(6) .
Co1 N21 2.026(6) 2_655
Co2 O63 2.052(7) .
Co2 N22 2.068(9) .
Co2 N13 2.076(8) .
Co2 N12 2.092(9) 2_655
Co2 O65 2.094(8) .
Co2 O61 2.115(8) .
Fe5 O53 2.083(7) .
Fe5 N25 2.084(7) 2_655
Fe5 N15 2.093(9) .
Fe5 O55 2.097(8) .
Fe5 N35 2.106(8) .
Fe5 O51 2.110(7) .
Co3 O75 2.082(7) .
Co3 N32 2.089(7) .
Co3 O71 2.096(6) .
Co3 N23 2.106(8) .
Co3 N33 2.109(7) 2_655
Co3 O73 2.115(6) .
Co4 N24 2.069(8) .
Co4 N14 2.075(8) .
Co4 O41 2.079(7) .
Co4 O43 2.090(8) .
Co4 N34 2.112(8) .
Co4 O45 2.115(8) .
C11 N11 1.137(10) .
C12 N12 1.146(12) .
N12 Co2 2.092(9) 2_655
C13 N13 1.133(11) .
C14 N14 1.138(12) .
C15 N15 1.127(11) .
C16 N16 1.155(15) .
C17 N17 1.157(13) .
C18A N18A 1.149(17) .
C21 N21 1.095(9) .
C22 N22 1.146(12) .
C23 N23 1.118(11) .
C24 N24 1.152(11) .
C25 N25 1.149(11) .
N25 Co5 2.084(7) 2_655
N25 Fe5 2.084(7) 2_655
C26 N26 1.135(12) .
C27 N27B 1.17(3) .
C27 N27A 1.21(3) .
N27A N27B 0.74(4) .
C28 N28 1.133(12) .
C31 N31 1.134(10) .
C32 N32 1.152(10) .
C33 N33 1.146(10) .
N33 Fe3 2.110(7) 2_655
N33 Co3 2.110(7) 2_655
C34 N34 1.134(11) .
C35 N35 1.124(11) .
C36A C36B 0.66(3) .
C36A N36A 1.18(3) .
C36A N36B 1.29(4) .
N36A N36B 0.95(4) .
N36A C36B 1.47(4) .
C36B N36B 1.10(4) .
C37A C37B 0.82(3) .
C37A N37A 1.19(3) .
C37A N37B 1.59(3) .
N37A N37B 1.21(4) .
N37A C37B 1.42(4) .
C37B N37B 1.08(3) .
C38 N38 1.153(12) .
O41 C42A 1.384(19) .
C42A H42A 0.98 .
C42A H42B 0.98 .
C42A H42C 0.98 .
O43 C44 1.35(2) .
C44 H44A 0.98 .
C44 H44B 0.98 .
C44 H44C 0.98 .
O45 C46A 1.23(3) .
C46A H46A 0.98 .
C46A H46B 0.98 .
C46A H46C 0.98 .
O51 C52A 1.39(3) .
C52A H52A 0.98 .
C52A H52B 0.98 .
C52A H52C 0.98 .
O53 C54 1.431(14) .
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 1.50(3) .
C56A H56A 0.98 .
C56A H56B 0.98 .
C56A H56C 0.98 .
O61 C62 1.444(18) .
C62 H62A 0.98 .
C62 H62B 0.98 .
C62 H62C 0.98 .
O63 C64 1.420(14) .
C64 H64A 0.98 .
C64 H64B 0.98 .
C64 H64C 0.98 .
O65 C66 1.410(16) .
C66 H66A 0.98 .
C66 H66B 0.98 .
C66 H66C 0.98 .
O71 C72 1.448(14) .
C72 H72A 0.98 .
C72 H72B 0.98 .
C72 H72C 0.98 .
O73 C74 1.388(13) .
C74 H74A 0.98 .
C74 H74B 0.98 .
C74 H74C 0.98 .
O75 C76A 1.24(3) .
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 1.423(10) .
C2B O2 1.426(10) .
C2B C2A 1.67(8) .
C2A O2 1.409(10) .
C3 O3 1.423(10) .
C4A C4B 0.98(6) .
C4A O4A 1.431(10) .
O4A C4B 1.86(6) .
C4B O4B 1.429(10) .
C5A C5B 1.07(12) .
C5A O5 1.435(10) .
C5B O5 1.436(10) .
C6 O6A 1.421(10) .
C6 O6B 1.432(10) .
O6A O6B 1.20(8) .
O7 C7 1.437(10) .
O8 C8 1.414(10) 2_655
O8 C8 1.414(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 174(4)
W2 C27 N27B N27A -169(5)
C36B C36A N36A N36B 6(5)
N36B C36A N36A C36B -6(5)
N36A C36A C36B N36B -5(4)
W3 C36A C36B N36B -180(3)
N36B C36A C36B N36A 5(4)
W3 C36A C36B N36A -175(2)
N36A C36A C36B W3 175(2)
N36B C36A C36B W3 180(3)
N36B N36A C36B C36A -172(6)
C36A N36A C36B N36B 172(6)
N36B N36A C36B W3 -179(4)
C36A N36A C36B W3 -7(3)
C36A N36A N36B C36B -3(3)
C36B N36A N36B C36A 3(3)
C36A C36B N36B N36A 6(5)
N36A C36B N36B C36A -6(5)
C36B C36A N36B N36A -173(6)
W3 C36A N36B N36A -173(3)
N36A C36A N36B C36B 173(6)
W3 C36A N36B C36B 0(4)
C37B C37A N37A N37B -2(3)
N37B C37A N37A C37B 2(3)
N37A C37A C37B N37B 2(4)
W3 C37A C37B N37B -180(3)
N37B C37A C37B N37A -2(4)
W3 C37A C37B N37A 178(2)
N37A C37A C37B W3 -178(2)
N37B C37A C37B W3 180(3)
N37B N37A C37B C37A 178(4)
C37A N37A C37B N37B -178(4)
C37A N37A C37B W3 2(3)
N37B N37A C37B W3 180(3)
C37A C37B N37B N37A -2(4)
N37A C37B N37B C37A 2(4)
C37A N37A N37B C37B 1(3)
C37B N37A N37B C37A -1(3)
N37A C37A N37B C37B -177(5)
W3 C37A N37B C37B 0(4)
C37B C37A N37B N37A 177(5)
W3 C37A N37B N37A 178(3)
O4A C4A C4B O4B -63(16)
C4A O4A C4B O4B 155(9)
