#------------------------------------------------------------------------------
#$Date: 2019-11-25 08:50:10 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240559 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/99/4129927.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_4129927
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 Co4 Fe5 N48 O36 W6'
_chemical_formula_sum            'C84 H60 Co4 Fe5 N48 O36 W6'
_chemical_formula_weight         3935.87
_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             2015-01-26T18:06:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.2150(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.9963(9)
_cell_length_b                   19.2192(7)
_cell_length_c                   32.5401(9)
_cell_measurement_reflns_used    65247
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.479
_cell_measurement_theta_min      3.081
_cell_measurement_wavelength     0.71075
_cell_volume                     16538.6(9)
_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  0.1116
_diffrn_reflns_av_unetI/netI     0.1082
_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       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            65247
_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         27.479
_diffrn_reflns_theta_min         3.081
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.036
_exptl_absorpt_correction_T_max  0.575
_exptl_absorpt_correction_T_min  0.520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7480
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.61
_refine_diff_density_min         -1.682
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     840
_refine_ls_number_reflns         18911
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.1334
_refine_ls_R_factor_gt           0.0804
_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)+(0.0402P)²+201.5790P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1383
_refine_ls_wR_factor_ref         0.1579
_reflns_Friedel_coverage         0
_reflns_number_gt                12317
_reflns_number_total             18911
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b11924_si_002.cif
_cod_data_source_block           Co4Fe5W6_HT
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4129927
_shelx_estimated_absorpt_t_min   0.448
_shelx_estimated_absorpt_t_max   0.607
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 0.41795(2) 0.83586(3) 0.11892(2) 0.03977(13) Uani 1 1 d . . . . .
W2 W 0.67677(2) 0.65820(3) 0.23451(2) 0.03730(12) Uani 1 1 d . . . . .
W3 W 0.43945(2) 0.44569(3) 0.12422(2) 0.03835(13) Uani 1 1 d . . . . .
Co1 Co 0.5 0.64618(11) 0.25 0.0310(4) Uani 1 2 d S T P . .
Co2 Co 0.60549(5) 0.91790(9) 0.23176(5) 0.0464(4) Uani 0.75 1 d . . P . .
Fe2 Fe 0.60549(5) 0.91790(9) 0.23176(5) 0.0464(4) Uani 0.25 1 d . . P . .
Fe5 Fe 0.28427(5) 0.62492(10) 0.09010(5) 0.0434(4) Uani 1 1 d . . . . .
Fe3 Fe 0.62843(5) 0.38876(9) 0.24667(5) 0.0393(4) Uani 1 1 d . . . . .
Co4 Co 0.52613(5) 0.65373(9) 0.06765(5) 0.0473(4) Uani 0.75 1 d . . P . .
Fe4 Fe 0.52613(5) 0.65373(9) 0.06765(5) 0.0473(4) Uani 0.25 1 d . . P . .
C11 C 0.4517(4) 0.7580(6) 0.1710(4) 0.041(3) Uani 1 1 d . . . . .
N11 N 0.4716(3) 0.7199(5) 0.1997(3) 0.038(2) Uani 1 1 d . . . . .
C12 C 0.4082(4) 0.8760(6) 0.1770(4) 0.046(3) Uani 1 1 d . . . . .
N12 N 0.4049(3) 0.8927(6) 0.2098(3) 0.052(3) Uani 1 1 d . . . . .
C13 C 0.4922(4) 0.8698(7) 0.1628(4) 0.047(3) Uani 1 1 d . . . . .
N13 N 0.5319(3) 0.8891(5) 0.1873(3) 0.049(2) Uani 1 1 d . . . . .
C14 C 0.4631(4) 0.7718(6) 0.0963(3) 0.043(3) Uani 1 1 d . . . . .
N14 N 0.4870(4) 0.7321(6) 0.0861(3) 0.053(3) Uani 1 1 d . . . . .
C15 C 0.3623(4) 0.7546(8) 0.1082(4) 0.052(3) Uani 1 1 d . . . . .
N15 N 0.3334(3) 0.7103(6) 0.1013(3) 0.055(3) Uani 1 1 d . . . . .
C16 C 0.3471(5) 0.8932(10) 0.0955(4) 0.085(5) Uani 1 1 d . . . . .
N16 N 0.3085(6) 0.9192(10) 0.0821(5) 0.143(7) Uani 1 1 d . . . . .
C17 C 0.3807(4) 0.8259(7) 0.0460(4) 0.051(3) Uani 1 1 d . . . . .
N17 N 0.3599(4) 0.8226(7) 0.0080(3) 0.070(3) Uani 1 1 d . . . . .
C18A C 0.4348(6) 0.9297(10) 0.0959(5) 0.115(8) Uani 1 1 d . . . . .
N18A N 0.4441(7) 0.9819(10) 0.0838(6) 0.164(9) Uani 1 1 d . . . . .
C21 C 0.6064(4) 0.6542(6) 0.2425(3) 0.041(3) Uani 1 1 d . . . . .
N21 N 0.5697(3) 0.6486(5) 0.2466(3) 0.041(2) Uani 1 1 d . . . . .
C22 C 0.6488(4) 0.7618(8) 0.2312(4) 0.046(3) Uani 1 1 d . . . . .
N22 N 0.6338(3) 0.8181(6) 0.2304(3) 0.051(3) Uani 1 1 d . . . . .
C23 C 0.6556(4) 0.5506(7) 0.2347(4) 0.042(3) Uani 1 1 d . . . . .
N23 N 0.6458(3) 0.4937(6) 0.2368(3) 0.052(3) Uani 1 1 d . . . . .
C24 C 0.6173(4) 0.6488(6) 0.1671(4) 0.044(3) Uani 1 1 d . . . . .
N24 N 0.5858(4) 0.6480(6) 0.1322(3) 0.054(3) Uani 1 1 d . . . . .
C25 C 0.6975(3) 0.6387(6) 0.3043(4) 0.044(3) Uani 1 1 d . . . . .
N25 N 0.7065(3) 0.6284(6) 0.3414(3) 0.050(3) Uani 1 1 d . . . . .
C26 C 0.7398(5) 0.5955(8) 0.2399(5) 0.073(4) Uani 1 1 d . . . . .
N26 N 0.7738(4) 0.5618(7) 0.2422(5) 0.102(5) Uani 1 1 d . . . . .
C27 C 0.7014(4) 0.7041(10) 0.1882(4) 0.075(5) Uani 1 1 d . . . . .
N27A N 0.7146(12) 0.7442(18) 0.1655(11) 0.085(10) Uani 0.5 1 d . U P . .
N27B N 0.7170(10) 0.7144(16) 0.1595(9) 0.065(8) Uiso 0.5 1 d . . P . .
C28 C 0.7420(4) 0.7236(6) 0.2726(4) 0.045(3) Uani 1 1 d . . . . .
N28 N 0.7759(3) 0.7571(6) 0.2917(4) 0.067(3) Uani 1 1 d . . . . .
C31 C 0.4643(3) 0.5276(6) 0.1744(3) 0.038(3) Uani 1 1 d . . . . .
N31 N 0.4774(3) 0.5702(5) 0.2017(3) 0.038(2) Uani 1 1 d . . . . .
C32 C 0.5122(4) 0.4160(6) 0.1737(3) 0.043(3) Uani 1 1 d . . . . .
N32 N 0.5531(3) 0.4005(5) 0.1994(3) 0.047(2) Uani 1 1 d . . . . .
C33 C 0.4096(4) 0.4205(6) 0.1727(4) 0.044(3) Uani 1 1 d . . . . .
N33 N 0.3943(3) 0.4095(6) 0.2000(3) 0.051(3) Uani 1 1 d . . . . .
C34 C 0.4677(4) 0.5297(8) 0.0958(3) 0.050(3) Uani 1 1 d . . . . .
N34 N 0.4856(3) 0.5722(6) 0.0835(3) 0.049(3) Uani 1 1 d . . . . .
C35 C 0.3766(4) 0.5165(7) 0.1095(3) 0.048(3) Uani 1 1 d . . . . .
N35 N 0.3447(3) 0.5542(6) 0.1024(3) 0.053(3) Uani 1 1 d . . . . .
C36A C 0.4325(12) 0.335(2) 0.1275(10) 0.068(8) Uani 0.6 1 d . U P . .
N36A N 0.4305(10) 0.2779(17) 0.1319(9) 0.096(8) Uani 0.6 1 d . U P . .
C36B C 0.4150(17) 0.343(3) 0.1162(16) 0.066(13) Uiso 0.4 1 d . . P . .
N36B N 0.4033(16) 0.282(3) 0.1111(14) 0.106(14) Uiso 0.4 1 d . . P . .
C37A C 0.3790(9) 0.4218(13) 0.0622(8) 0.061(6) Uani 0.6 1 d . U P . .
N37A N 0.3472(9) 0.4067(15) 0.0274(9) 0.109(8) Uani 0.6 1 d . U P . .
C37B C 0.3968(12) 0.438(2) 0.0531(11) 0.054(9) Uiso 0.4 1 d . . P . .
N37B N 0.3663(11) 0.4379(17) 0.0153(8) 0.070(8) Uiso 0.4 1 d D . P . .
C38 C 0.4765(5) 0.3970(7) 0.0878(3) 0.051(3) Uani 1 1 d . . . . .
N38 N 0.4980(4) 0.3741(7) 0.0675(4) 0.077(4) Uani 1 1 d . . . . .
O41 O 0.4721(3) 0.6558(5) 0.0001(2) 0.062(3) Uani 1 1 d . . . A 1
C42A C 0.4244(9) 0.6925(17) -0.0184(9) 0.063(8) Uani 0.5 1 d . U P A 1
H42A H 0.4049 0.681 -0.0012 0.095 Uiso 0.5 1 calc R U P A 1
H42B H 0.4057 0.679 -0.0496 0.095 Uiso 0.5 1 calc R U P A 1
H42C H 0.4306 0.7423 -0.0168 0.095 Uiso 0.5 1 calc R U P A 1
O43 O 0.5632(3) 0.7332(6) 0.0473(3) 0.087(3) Uani 1 1 d . . . B 1
C44 C 0.6129(12) 0.7409(19) 0.0545(10) 0.258(16) Uani 1 1 d . U . B 1
H44A H 0.617 0.7835 0.0404 0.387 Uiso 0.5 1 calc R U P B 1
H44B H 0.6337 0.7429 0.0867 0.387 Uiso 0.5 1 calc R U P B 1
H44C H 0.6233 0.7016 0.0416 0.387 Uiso 0.5 1 calc R U P B 1
H44D H 0.6323 0.7018 0.0721 0.387 Uiso 0.5 1 calc R U P B 1
H44E H 0.6157 0.7424 0.0258 0.387 Uiso 0.5 1 calc R U P B 1
H44F H 0.626 0.7838 0.0709 0.387 Uiso 0.5 1 calc R U P B 1
O45 O 0.5659(3) 0.5817(6) 0.0436(3) 0.069(3) Uani 1 1 d . . . C 1
C46A C 0.5568(11) 0.5162(19) 0.0322(12) 0.088(10) Uani 0.5 1 d . . P C 1
H46A H 0.5608 0.4889 0.0585 0.132 Uiso 0.5 1 calc R U P C 1
H46B H 0.5804 0.4999 0.0201 0.132 Uiso 0.5 1 calc R U P C 1
H46C H 0.5225 0.5114 0.0095 0.132 Uiso 0.5 1 calc R U P C 1
O51 O 0.2675(3) 0.6217(6) 0.0196(3) 0.073(3) Uani 1 1 d . . . D 1
C52A C 0.2729(14) 0.673(2) -0.0047(12) 0.118(13) Uani 0.5 1 d . U P D 1
H52A H 0.2617 0.7162 0.0038 0.177 Uiso 0.5 1 calc R U P D 1
H52B H 0.2527 0.6639 -0.0364 0.177 Uiso 0.5 1 calc R U P D 1
H52C H 0.3082 0.6773 0.0004 0.177 Uiso 0.5 1 calc R U P D 1
O53 O 0.2213(3) 0.6914(5) 0.0723(3) 0.064(3) Uani 1 1 d . . . E 1
C54 C 0.2169(5) 0.7491(9) 0.0974(4) 0.085(5) Uani 1 1 d . . . E 1
H54A H 0.1841 0.7708 0.0817 0.128 Uiso 0.5 1 calc R U P E 1
H54B H 0.2202 0.7335 0.1269 0.128 Uiso 0.5 1 calc R U P E 1
H54C H 0.2433 0.7826 0.1009 0.128 Uiso 0.5 1 calc R U P E 1
H54D H 0.2476 0.7538 0.1246 0.128 Uiso 0.5 1 calc R U P E 1
H54E H 0.2115 0.7911 0.0795 0.128 Uiso 0.5 1 calc R U P E 1
H54F H 0.1884 0.742 0.1054 0.128 Uiso 0.5 1 calc R U P E 1
O55 O 0.2343(3) 0.5401(5) 0.0751(3) 0.079(3) Uani 1 1 d D . . F 1
C56A C 0.2425(13) 0.4836(19) 0.1063(11) 0.171(14) Uani 0.7 1 d . U P F 1
H56A H 0.2504 0.4416 0.094 0.256 Uiso 1 1 calc R U . F 1
H56B H 0.2122 0.4761 0.1114 0.256 Uiso 1 1 calc R U . F 1
H56C H 0.2704 0.4949 0.1347 0.256 Uiso 1 1 calc R U . F 1
O61 O 0.6189(3) 0.9500(6) 0.1747(3) 0.074(3) Uani 1 1 d . . . G 1
C62 C 0.6071(6) 0.9058(12) 0.1358(5) 0.127(8) Uani 1 1 d . . . G 1
H62A H 0.6332 0.8707 0.1423 0.19 Uiso 1 1 calc R U . G 1
H62B H 0.6055 0.9338 0.1104 0.19 Uiso 1 1 calc R U . G 1
H62C H 0.5747 0.8834 0.1285 0.19 Uiso 1 1 calc R U . G 1
O63 O 0.6777(3) 0.9543(5) 0.2726(3) 0.074(3) Uani 1 1 d . . . H 1
C64 C 0.7134(5) 0.9203(10) 0.3107(5) 0.097(6) Uani 1 1 d . . . H 1
H64A H 0.7472 0.9348 0.3154 0.145 Uiso 1 1 calc R U . H 1
H64B H 0.7102 0.8704 0.3061 0.145 Uiso 1 1 calc R U . H 1
H64C H 0.7072 0.9323 0.337 0.145 Uiso 1 1 calc R U . H 1
O65 O 0.5823(3) 1.0228(5) 0.2348(3) 0.079(3) Uani 1 1 d . . . I 1
C66 C 0.5348(8) 1.0501(12) 0.2071(8) 0.161(9) Uani 1 1 d . U . I 1
H66A H 0.5259 1.0355 0.1762 0.241 Uiso 1 1 calc R U . I 1
H66B H 0.536 1.1005 0.2087 0.241 Uiso 1 1 calc R U . I 1
H66C H 0.5096 1.033 0.2171 0.241 Uiso 1 1 calc R U . I 1
O71 O 0.7042(3) 0.3756(5) 0.2940(3) 0.068(3) Uani 1 1 d . . . J 1
C72 C 0.7481(5) 0.4000(9) 0.2898(5) 0.095(5) Uani 1 1 d . U . J 1
H72A H 0.7406 0.4078 0.2582 0.143 Uiso 1 1 calc R U . J 1
H72B H 0.7748 0.3657 0.302 0.143 Uiso 1 1 calc R U . J 1
H72C H 0.759 0.4434 0.3062 0.143 Uiso 1 1 calc R U . J 1
O73 O 0.6516(3) 0.3583(5) 0.1949(3) 0.061(2) Uani 1 1 d . . . K 1
C74 C 0.6354(6) 0.3863(10) 0.1517(5) 0.102(6) Uani 1 1 d . . . K 1
H74A H 0.6091 0.357 0.1306 0.153 Uiso 1 1 calc R U . K 1
H74B H 0.6637 0.3887 0.1431 0.153 Uiso 1 1 calc R U . K 1
H74C H 0.6221 0.4327 0.1514 0.153 Uiso 1 1 calc R U . K 1
O75 O 0.6175(4) 0.2819(6) 0.2542(4) 0.081(3) Uani 1 1 d . . . L 1
C76A C 0.6381(18) 0.223(3) 0.2554(16) 0.36(3) Uani 1 1 d . U . L 1
H76A H 0.6173 0.1864 0.2599 0.546 Uiso 0.25 1 calc R U P L 1
H76B H 0.6411 0.2148 0.2272 0.546 Uiso 0.25 1 calc R U P L 1
H76C H 0.6714 0.2219 0.2801 0.546 Uiso 0.25 1 calc R U P L 1
H76D H 0.6692 0.229 0.2515 0.546 Uiso 0.25 1 calc R U P L 1
H76E H 0.6454 0.2006 0.2842 0.546 Uiso 0.25 1 calc R U P L 1
H76F H 0.6152 0.1935 0.2314 0.546 Uiso 0.25 1 calc R U P L 1
C42B C 0.4176(11) 0.6560(16) -0.0138(9) 0.055(8) Uiso 0.5 1 d . . P M 2
C46B C 0.5847(16) 0.518(3) 0.0622(14) 0.109(14) Uiso 0.5 1 d . . P N 2
C52B C 0.3106(11) 0.6204(18) 0.0035(10) 0.082(9) Uiso 0.5 1 d . . P O 2
C56B C 0.186(2) 0.533(4) 0.078(2) 0.11(2) Uiso 0.3 1 d . . P P 2
C1 C 0.1458(12) 0.616(2) 0.1446(14) 0.203(17) Uiso 0.7 1 d D . P . .
O1 O 0.1020(8) 0.5738(12) 0.1336(6) 0.136(7) Uiso 0.7 1 d D . P . .
C2B C 0.3377(13) 0.082(6) 0.158(3) 0.19(4) Uiso 0.3 1 d D . P . .
C2A C 0.3820(18) 0.080(3) 0.1427(10) 0.23(2) Uiso 0.7 1 d D . P . .
O2 O 0.3896(9) 0.0853(13) 0.1885(8) 0.241(9) Uiso 1 1 d D . . . .
C3 C 0.2805(15) 0.437(3) -0.1027(15) 0.20(2) Uiso 0.6 1 d D . P . .
O3 O 0.3303(14) 0.415(2) -0.0740(8) 0.245(16) Uiso 0.6 1 d D . P . .
C4A C 0.2871(13) 0.289(2) 0.0986(11) 0.177(15) Uiso 0.7 1 d D . P . .
O4A O 0.2633(7) 0.3146(10) 0.1262(6) 0.117(6) Uiso 0.7 1 d D . P . .
C4B C 0.300(3) 0.256(6) 0.142(4) 0.25(5) Uiso 0.3 1 d D . P . .
O4B O 0.349(2) 0.224(3) 0.1636(17) 0.159(19) Uiso 0.3 1 d D . P . .
C5A C -0.0307(14) 0.6621(19) 0.0916(13) 0.185(16) Uiso 0.7 1 d D . P . .
O5 O -0.0061(11) 0.6078(17) 0.0779(9) 0.213(12) Uiso 0.7 1 d D . P . .
C6 C 0.203(2) 0.411(3) -0.016(2) 0.30(4) Uiso 0.6 1 d D . P Q 1
O6A O 0.2371(16) 0.468(3) -0.0007(15) 0.131(15) Uiso 0.3 1 d D . P Q 1
O6B O 0.189(2) 0.477(3) -0.004(2) 0.20(2) Uiso 0.3 1 d D . P R 2
O7 O 0.0173(11) 0.3458(16) 0.0037(9) 0.267(12) Uiso 0.9 1 d D . P . .
C7 C -0.0165(17) 0.395(2) 0.0102(16) 0.31(2) Uiso 0.9 1 d D . P . .
O8 O 0.5 0.251(2) 0.25 0.33(2) Uiso 1 2 d DS . P . .
C8 C 0.5480(10) 0.225(2) 0.2810(11) 0.135(15) 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 C14 96.2(7) . .
C18A W1 C13 69.9(5) . .
C14 W1 C13 79.2(4) . .
C18A W1 C12 98.0(7) . .
C14 W1 C12 145.5(4) . .
C13 W1 C12 76.4(4) . .
C18A W1 C15 146.4(5) . .
C14 W1 C15 92.9(4) . .
C13 W1 C15 143.7(4) . .
C12 W1 C15 92.4(4) . .
C18A W1 C11 141.2(5) . .
C14 W1 C11 74.2(4) . .
C13 W1 C11 71.4(4) . .
C12 W1 C11 75.1(4) . .
C15 W1 C11 72.3(4) . .
C18A W1 C17 76.7(6) . .
C14 W1 C17 71.0(4) . .
C13 W1 C17 131.9(4) . .
C12 W1 C17 143.0(4) . .
C15 W1 C17 75.9(4) . .
C11 W1 C17 130.9(4) . .
C18A W1 C16 76.3(7) . .
C14 W1 C16 142.8(4) . .
C13 W1 C16 128.8(6) . .
C12 W1 C16 71.4(4) . .
C15 W1 C16 77.0(6) . .
C11 W1 C16 133.0(5) . .
C17 W1 C16 71.8(5) . .
C27 W2 C25 143.7(4) . .
C27 W2 C22 78.9(5) . .
C25 W2 C22 98.8(4) . .
C27 W2 C26 76.4(6) . .
C25 W2 C26 87.4(5) . .
C22 W2 C26 145.6(4) . .
C27 W2 C23 125.7(5) . .
C25 W2 C23 77.6(4) . .
C22 W2 C23 142.3(4) . .
C26 W2 C23 72.2(4) . .
C27 W2 C21 135.6(5) . .
C25 W2 C21 74.5(4) . .
C22 W2 C21 71.4(4) . .
C26 W2 C21 142.1(5) . .
C23 W2 C21 71.5(4) . .
C27 W2 C24 70.9(5) . .
C25 W2 C24 145.3(4) . .
C22 W2 C24 84.2(4) . .
C26 W2 C24 109.5(5) . .
C23 W2 C24 79.3(4) . .
C21 W2 C24 73.8(4) . .
C27 W2 C28 72.3(5) . .
C25 W2 C28 72.3(4) . .
C22 W2 C28 73.4(4) . .
C26 W2 C28 76.4(5) . .
C23 W2 C28 137.0(4) . .
C21 W2 C28 126.3(4) . .
C24 W2 C28 139.9(4) . .
C36B W3 C37A 64.4(14) . .
C36B W3 C38 74.6(13) . .
C37A W3 C38 77.4(7) . .
C36B W3 C37B 77.5(16) . .
C37A W3 C37B 20.6(9) . .
C38 W3 C37B 64.2(9) . .
C36B W3 C32 91.1(13) . .
C37A W3 C32 146.8(7) . .
C38 W3 C32 74.5(4) . .
C37B W3 C32 138.7(9) . .
C36B W3 C33 70.0(13) . .
C37A W3 C33 103.1(8) . .
C38 W3 C33 139.8(5) . .
C37B W3 C33 123.6(9) . .
C32 W3 C33 87.6(4) . .
C36B W3 C36A 13.8(14) . .
C37A W3 C36A 76.9(11) . .
C38 W3 C36A 70.6(9) . .
C37B W3 C36A 87.8(13) . .
C32 W3 C36A 77.4(9) . .
C33 W3 C36A 70.4(8) . .
C36B W3 C35 111.0(13) . .
C37A W3 C35 68.4(7) . .
C38 W3 C35 136.7(4) . .
C37B W3 C35 75.1(10) . .
C32 W3 C35 144.6(4) . .
C33 W3 C35 75.4(4) . .
C36A W3 C35 123.2(9) . .
C36B W3 C31 140.9(13) . .
C37A W3 C31 140.1(7) . .
C38 W3 C31 130.9(4) . .
C37B W3 C31 137.0(10) . .
C32 W3 C31 73.0(4) . .
C33 W3 C31 73.8(4) . .
C36A W3 C31 133.9(9) . .
C35 W3 C31 72.5(4) . .
C36B W3 C34 145.0(13) . .
C37A W3 C34 93.7(8) . .
C38 W3 C34 74.0(5) . .
C37B W3 C34 75.1(10) . .
C32 W3 C34 95.2(4) . .
C33 W3 C34 144.6(4) . .
C36A W3 C34 144.6(9) . .
C35 W3 C34 82.4(4) . .
C31 W3 C34 73.4(4) . .
N31 Co1 N31 88.9(5) . 2_655
N31 Co1 N11 89.1(4) . .
N31 Co1 N11 175.6(3) 2_655 .
N31 Co1 N11 175.6(3) . 2_655
N31 Co1 N11 89.1(4) 2_655 2_655
N11 Co1 N11 93.3(5) . 2_655
N31 Co1 N21 89.3(3) . .
N31 Co1 N21 92.6(3) 2_655 .
N11 Co1 N21 91.3(3) . .
N11 Co1 N21 86.9(3) 2_655 .
N31 Co1 N21 92.6(3) . 2_655
N31 Co1 N21 89.3(3) 2_655 2_655
N11 Co1 N21 86.9(3) . 2_655
N11 Co1 N21 91.3(3) 2_655 2_655
N21 Co1 N21 177.4(5) . 2_655
O63 Co2 N22 91.2(4) . .
O63 Co2 N12 88.9(3) . 2_655
N22 Co2 N12 90.6(4) . 2_655
O63 Co2 N13 175.0(4) . .
N22 Co2 N13 92.3(4) . .
N12 Co2 N13 94.6(3) 2_655 .
O63 Co2 O61 87.9(4) . .
N22 Co2 O61 91.9(4) . .
N12 Co2 O61 175.9(4) 2_655 .
N13 Co2 O61 88.5(3) . .
O63 Co2 O65 84.6(4) . .
N22 Co2 O65 175.6(3) . .
N12 Co2 O65 90.7(4) 2_655 .
N13 Co2 O65 91.8(4) . .
O61 Co2 O65 86.6(4) . .
O55 Fe5 N15 176.8(4) . .
O55 Fe5 O53 88.2(4) . .
N15 Fe5 O53 91.3(4) . .
O55 Fe5 N35 89.1(4) . .
N15 Fe5 N35 91.1(4) . .
O53 Fe5 N35 175.0(3) . .
O55 Fe5 N25 92.6(4) . 2_655
N15 Fe5 N25 90.5(4) . 2_655
O53 Fe5 N25 89.5(3) . 2_655
N35 Fe5 N25 94.8(3) . 2_655
O55 Fe5 O51 84.1(4) . .
N15 Fe5 O51 92.7(4) . .
O53 Fe5 O51 86.1(3) . .
N35 Fe5 O51 89.4(4) . .
N25 Fe5 O51 174.6(3) 2_655 .
N32 Fe3 O75 91.7(4) . .
N32 Fe3 O71 179.3(4) . .
O75 Fe3 O71 87.7(4) . .
N32 Fe3 N33 90.0(3) . 2_655
O75 Fe3 N33 88.6(4) . 2_655
O71 Fe3 N33 90.2(3) . 2_655
N32 Fe3 N23 91.5(4) . .
O75 Fe3 N23 173.8(4) . .
O71 Fe3 N23 89.1(4) . .
N33 Fe3 N23 96.7(4) 2_655 .
N32 Fe3 O73 91.2(3) . .
O75 Fe3 O73 86.4(4) . .
O71 Fe3 O73 88.5(3) . .
N33 Fe3 O73 174.8(4) 2_655 .
N23 Fe3 O73 88.3(4) . .
N24 Co4 O41 173.7(3) . .
N24 Co4 N14 94.1(4) . .
O41 Co4 N14 91.5(3) . .
N24 Co4 O43 92.0(4) . .
O41 Co4 O43 85.2(4) . .
N14 Co4 O43 88.6(4) . .
N24 Co4 N34 91.6(4) . .
O41 Co4 N34 91.1(3) . .
N14 Co4 N34 92.4(4) . .
O43 Co4 N34 176.1(4) . .
N24 Co4 O45 89.2(4) . .
O41 Co4 O45 85.0(3) . .
N14 Co4 O45 173.9(4) . .
O43 Co4 O45 86.2(4) . .
N34 Co4 O45 92.7(4) . .
N11 C11 W1 175.9(10) . .
C11 N11 Co1 173.7(9) . .
N12 C12 W1 174.5(10) . .
C12 N12 Fe2 175.8(10) . 2_655
C12 N12 Co2 175.8(10) . 2_655
N13 C13 W1 178.0(10) . .
C13 N13 Co2 176.4(10) . .
N14 C14 W1 174.1(11) . .
C14 N14 Co4 175.2(10) . .
N15 C15 W1 177.4(11) . .
C15 N15 Fe5 176.4(11) . .
N16 C16 W1 175.5(19) . .
N17 C17 W1 177.3(11) . .
N18A C18A W1 179(2) . .
N21 C21 W2 176.5(10) . .
C21 N21 Co1 174.7(10) . .
N22 C22 W2 178.5(10) . .
C22 N22 Co2 176.8(10) . .
N23 C23 W2 177.0(11) . .
C23 N23 Fe3 175.0(10) . .
N24 C24 W2 175.9(11) . .
C24 N24 Co4 176.0(11) . .
N25 C25 W2 177.1(8) . .
C25 N25 Fe5 170.1(10) . 2_655
N26 C26 W2 179.1(15) . .
N27B C27 W2 165(2) . .
N27A C27 W2 166(2) . .
N27B N27A C27 74(5) . .
N27A N27B C27 77(5) . .
N28 C28 W2 178.9(11) . .
N31 C31 W3 178.4(9) . .
C31 N31 Co1 179.5(11) . .
N32 C32 W3 176.9(9) . .
C32 N32 Fe3 171.6(10) . .
N33 C33 W3 177.0(10) . .
C33 N33 Fe3 176.0(8) . 2_655
N34 C34 W3 175.0(9) . .
C34 N34 Co4 173.6(9) . .
N35 C35 W3 178.7(12) . .
C35 N35 Fe5 179.0(9) . .
C36B C36A N36A 107(9) . .
C36B C36A N36B 70(8) . .
C36B C36A W3 76(9) . .
N36A C36A W3 176(3) . .
N36B C36A W3 145(4) . .
N36B N36A C36A 83(5) . .
N36B N36A C36B 63(4) . .
C36A C36B N36B 87(9) . .
C36A C36B N36A 51(8) . .
C36A C36B W3 90(9) . .
N36B C36B W3 176(4) . .
N36A C36B W3 142(4) . .
N36A N36B C36B 81(5) . .
N36A N36B C36A 58(4) . .
C37B C37A N37A 97(4) . .
C37B C37A N37B 55(3) . .
C37B C37A W3 82(3) . .
N37A C37A W3 177(2) . .
N37B C37A W3 135(2) . .
N37B N37A C37A 84(3) . .
N37B N37A C37B 54(2) . .
C37A C37B N37B 94(4) . .
C37A C37B N37A 52(3) . .
C37A C37B W3 78(3) . .
N37B C37B W3 168(3) . .
N37A C37B W3 130(2) . .
N37A N37B C37B 84(3) . .
N37A N37B C37A 53(2) . .
N38 C38 W3 175.9(12) . .
C42A O41 Co4 128.1(13) . .
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 130.9(16) . .
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 Co4 130.4(15) . .
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 126.3(19) . .
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 126.2(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 121.5(14) . .
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 122.0(10) . .
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 126.0(9) . .
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 124.4(11) . .
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 126.5(8) . .
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 127.1(8) . .
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(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 . .
O2 C2B C2A 57(2) . .
O2 C2A C2B 57(2) . .
C2A O2 C2B 66(4) . .
O4A C4A C4B 63(3) . .
C4A O4A C4B 60(4) . .
O4B C4B C4A 118(9) . .
O4B C4B O4A 157(10) . .
C4A C4B O4A 58(3) . .
C8 O8 C8 140(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 C18A 2.086(17) .
W1 C14 2.136(11) .
W1 C13 2.139(12) .
W1 C12 2.166(13) .
W1 C15 2.168(14) .
W1 C11 2.171(12) .
W1 C17 2.175(12) .
W1 C16 2.175(14) .
W2 C27 2.108(14) .
W2 C25 2.131(12) .
W2 C22 2.136(14) .
W2 C26 2.136(13) .
W2 C23 2.158(14) .
W2 C21 2.163(9) .
W2 C24 2.172(11) .
W2 C28 2.185(12) .
W3 C36B 2.08(5) .
W3 C37A 2.11(2) .
W3 C38 2.117(12) .
W3 C37B 2.14(3) .
W3 C32 2.141(12) .
W3 C33 2.144(12) .
W3 C36A 2.15(4) .
W3 C35 2.164(12) .
W3 C31 2.167(13) .
W3 C34 2.180(13) .
Co1 N31 2.046(9) .
Co1 N31 2.046(9) 2_655
Co1 N11 2.064(9) .
Co1 N11 2.065(9) 2_655
Co1 N21 2.069(8) .
Co1 N21 2.069(8) 2_655
Co2 O63 2.086(8) .
Co2 N22 2.094(12) .
Co2 N12 2.102(9) 2_655
Co2 N13 2.104(9) .
Co2 O61 2.137(9) .
Co2 O65 2.141(10) .
Fe5 O55 2.101(10) .
Fe5 N15 2.105(11) .
Fe5 O53 2.107(8) .
Fe5 N35 2.122(10) .
Fe5 N25 2.135(9) 2_655
Fe5 O51 2.143(9) .
Fe3 N32 2.104(9) .
Fe3 O75 2.108(11) .
Fe3 O71 2.118(8) .
Fe3 N33 2.133(10) 2_655
Fe3 N23 2.134(12) .
Fe3 O73 2.135(7) .
Co4 N24 2.105(10) .
Co4 O41 2.113(7) .
Co4 N14 2.115(11) .
Co4 O43 2.125(10) .
Co4 N34 2.145(11) .
Co4 O45 2.145(9) .
C11 N11 1.139(13) .
C12 N12 1.152(13) .
N12 Fe2 2.102(9) 2_655
N12 Co2 2.102(9) 2_655
C13 N13 1.160(13) .
C14 N14 1.167(13) .
C15 N15 1.151(15) .
C16 N16 1.136(16) .
C17 N17 1.134(14) .
C18A N18A 1.150(19) .
C21 N21 1.130(11) .
C22 N22 1.163(15) .
C23 N23 1.139(14) .
C24 N24 1.129(13) .
C25 N25 1.143(13) .
N25 Fe5 2.135(9) 2_655
C26 N26 1.157(15) .
C27 N27B 1.21(3) .
C27 N27A 1.23(3) .
N27A N27B 0.62(4) .
C28 N28 1.125(14) .
C31 N31 1.153(13) .
C32 N32 1.175(13) .
C33 N33 1.162(13) .
N33 Fe3 2.133(10) 2_655
C34 N34 1.127(14) .
C35 N35 1.122(14) .
C36A C36B 0.51(5) .
C36A N36A 1.11(4) .
C36A N36B 1.29(6) .
N36A N36B 0.80(4) .
N36A C36B 1.35(6) .
C36B N36B 1.21(6) .
C37A C37B 0.76(3) .
C37A N37A 1.17(3) .
C37A N37B 1.45(3) .
N37A N37B 1.00(3) .
N37A C37B 1.46(4) .
C37B N37B 1.18(4) .
C38 N38 1.164(14) .
O41 C42A 1.45(2) .
C42A H42A 0.97 .
C42A H42B 0.97 .
C42A H42C 0.97 .
O43 C44 1.37(3) .
C44 H44A 0.97 .
C44 H44B 0.97 .
C44 H44C 0.97 .
C44 H44D 0.97 .
C44 H44E 0.97 .
C44 H44F 0.97 .
O45 C46A 1.31(3) .
C46A H46A 0.97 .
C46A H46B 0.97 .
C46A H46C 0.97 .
O51 C52A 1.31(4) .
C52A H52A 0.97 .
C52A H52B 0.97 .
C52A H52C 0.97 .
O53 C54 1.415(16) .
C54 H54A 0.97 .
C54 H54B 0.97 .
C54 H54C 0.97 .
C54 H54D 0.97 .
C54 H54E 0.97 .
C54 H54F 0.97 .
O55 C56A 1.44(3) .
C56A H56A 0.97 .
C56A H56B 0.97 .
C56A H56C 0.97 .
O61 C62 1.445(19) .
C62 H62A 0.97 .
C62 H62B 0.97 .
C62 H62C 0.97 .
O63 C64 1.410(16) .
C64 H64A 0.97 .
C64 H64B 0.97 .
C64 H64C 0.97 .
O65 C66 1.40(2) .
C66 H66A 0.97 .
C66 H66B 0.97 .
C66 H66C 0.97 .
O71 C72 1.418(16) .
C72 H72A 0.97 .
C72 H72B 0.97 .
C72 H72C 0.97 .
O73 C74 1.395(15) .
C74 H74A 0.97 .
C74 H74B 0.97 .
C74 H74C 0.97 .
O75 C76A 1.28(5) .
C76A H76A 0.97 .
C76A H76B 0.97 .
C76A H76C 0.97 .
C76A H76D 0.97 .
C76A H76E 0.97 .
C76A H76F 0.97 .
C1 O1 1.420(10) .
C2B O2 1.426(10) .
C2B C2A 1.56(8) .
C2A O2 1.418(10) .
C3 O3 1.424(10) .
C4A O4A 1.429(10) .
C4A C4B 1.46(11) .
O4A C4B 1.50(7) .
C4B O4B 1.431(10) .
C5A O5 1.436(10) .
C6 O6A 1.423(10) .
O7 C7 1.434(10) .
O8 C8 1.429(10) .
O8 C8 1.429(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
W2 C27 N27A N27B 177(5)
W2 C27 N27B N27A -177(4)
C36B C36A N36A N36B 9(10)
N36B C36A N36A C36B -9(10)
N36A C36A C36B N36B -6(6)
W3 C36A C36B N36B 177(4)
N36B C36A C36B N36A 6(6)
W3 C36A C36B N36A -177(3)
N36A C36A C36B W3 177(3)
N36B C36A C36B W3 -177(4)
N36B N36A C36B C36A -170(11)
C36A N36A C36B N36B 170(11)
N36B N36A C36B W3 -174(7)
C36A N36A C36B W3 -5(5)
C36A N36A N36B C36B -4(4)
C36B N36A N36B C36A 4(4)
C36A C36B N36B N36A 8(8)
N36A C36B N36B C36A -8(8)
C36B C36A N36B N36A -170(10)
W3 C36A N36B N36A -176(5)
N36A C36A N36B C36B 170(10)
W3 C36A N36B C36B -5(6)
C37B C37A N37A N37B -13(5)
N37B C37A N37A C37B 13(5)
N37A C37A C37B N37B 11(4)
W3 C37A C37B N37B -172(3)
N37B C37A C37B N37A -11(4)
W3 C37A C37B N37A 177(2)
N37A C37A C37B W3 -177(2)
N37B C37A C37B W3 172(3)
N37B N37A C37B C37A 164(6)
C37A N37A C37B N37B -164(6)
N37B N37A C37B W3 168(4)
C37A N37A C37B W3 4(3)
C37A N37A N37B C37B 8(3)
C37B N37A N37B C37A -8(3)
C37A C37B N37B N37A -13(5)
W3 C37B N37B N37A -56(18)
N37A C37B N37B C37A 13(5)
W3 C37B N37B C37A -43(15)
C37B C37A N37B N37A 164(6)
W3 C37A N37B N37A 176(3)
N37A C37A N37B C37B -164(6)
W3 C37A N37B C37B 11(4)
O4A C4A C4B O4B -153(12)
