#------------------------------------------------------------------------------
#$Date: 2019-11-25 08:50:10 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240559 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/99/4129925.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_4129925
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 Co2 Fe7 N48 O36 W6'
_chemical_formula_sum            'C84 H60 Co2 Fe7 N48 O36 W6'
_chemical_formula_weight         3929.71
_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             2015-01-26T14:10:57-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 114.441(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.053(5)
_cell_length_b                   19.168(4)
_cell_length_c                   32.664(5)
_cell_measurement_reflns_used    65808
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      3.081
_cell_measurement_wavelength     0.71075
_cell_volume                     16560(5)
_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 0.989
_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  0.1383
_diffrn_reflns_av_unetI/netI     0.1295
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.989
_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       40
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            65808
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.081
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.004
_exptl_absorpt_correction_T_max  0.577
_exptl_absorpt_correction_T_min  0.398
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7472
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.668
_refine_diff_density_min         -2.295
_refine_diff_density_rms         0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     845
_refine_ls_number_reflns         18808
_refine_ls_number_restraints     95
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0796
_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)+(0.0771P)²+123.2434P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1758
_refine_ls_wR_factor_ref         0.2182
_reflns_Friedel_coverage         0
_reflns_number_gt                11379
_reflns_number_total             18808
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b11924_si_002.cif
_cod_data_source_block           Co2Fe7W6_HT
_cod_original_cell_volume        16559(5)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4129925
_shelx_estimated_absorpt_t_min   0.392
_shelx_estimated_absorpt_t_max   0.609
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 0.41734(2) 0.83505(3) 0.11914(2) 0.04129(15) Uani 1 1 d . . . . .
W2 W 0.67633(2) 0.65752(3) 0.23577(2) 0.04059(15) Uani 1 1 d . . . . .
W3 W 0.43989(2) 0.44373(3) 0.12432(2) 0.04086(15) Uani 1 1 d . . . . .
Co1 Co 0.5 0.64509(13) 0.25 0.0325(5) Uani 1 2 d S T P . .
Co2 Co 0.60516(6) 0.91908(11) 0.23123(6) 0.0460(5) Uani 0.25 1 d . . P . .
Fe2 Fe 0.60516(6) 0.91908(11) 0.23123(6) 0.0460(5) Uani 0.75 1 d . . P . .
Fe5 Fe 0.28363(6) 0.62214(12) 0.08842(5) 0.0465(5) Uani 1 1 d . . . . .
Fe3 Fe 0.62890(6) 0.38583(11) 0.24727(5) 0.0435(4) Uani 1 1 d . . . . .
Fe4 Fe 0.52615(7) 0.65359(11) 0.06775(5) 0.0482(5) Uani 0.75 1 d . . P . .
Co4 Co 0.52615(7) 0.65359(11) 0.06775(5) 0.0482(5) Uani 0.25 1 d . . P . .
C11 C 0.4523(4) 0.7582(6) 0.1724(4) 0.035(3) Uani 1 1 d . . . . .
N11 N 0.4722(3) 0.7192(6) 0.2005(3) 0.038(2) Uani 1 1 d . . . . .
C12 C 0.4082(4) 0.8764(8) 0.1772(4) 0.048(3) Uani 1 1 d . . . . .
N12 N 0.4051(4) 0.8950(7) 0.2093(4) 0.055(3) Uani 1 1 d . . . . .
C13 C 0.4923(4) 0.8683(7) 0.1631(4) 0.041(3) Uani 1 1 d . . . . .
N13 N 0.5308(3) 0.8899(6) 0.1866(3) 0.047(3) Uani 1 1 d . . . . .
C14 C 0.4625(5) 0.7698(8) 0.0977(3) 0.046(3) Uani 1 1 d . . . . .
N14 N 0.4868(4) 0.7316(7) 0.0864(3) 0.054(3) Uani 1 1 d . . . . .
C15 C 0.3633(5) 0.7521(9) 0.1073(4) 0.055(4) Uani 1 1 d . . . . .
N15 N 0.3340(4) 0.7082(8) 0.1005(4) 0.066(4) Uani 1 1 d . . . . .
C16A C 0.3506(15) 0.901(2) 0.0965(14) 0.072(13) Uani 0.5 1 d . U P . .
C16B C 0.3408(12) 0.8793(19) 0.0932(10) 0.041(7) Uiso 0.5 1 d . . P . .
N16A N 0.3079(12) 0.921(2) 0.0813(11) 0.058(8) Uani 0.5 1 d . U P . .
N16B N 0.301(3) 0.900(4) 0.081(2) 0.16(3) Uiso 0.5 1 d . . P . .
C17 C 0.3806(5) 0.8261(9) 0.0476(3) 0.062(4) Uani 1 1 d . . . . .
N17 N 0.3612(5) 0.8220(8) 0.0092(4) 0.073(4) Uani 1 1 d . . . . .
C18A C 0.4285(16) 0.943(3) 0.1002(14) 0.069(12) Uani 0.5 1 d . U P . .
C18B C 0.4350(14) 0.929(2) 0.0933(13) 0.053(10) Uiso 0.5 1 d . . P . .
N18A N 0.4327(11) 0.9962(19) 0.0886(10) 0.074(8) Uani 0.5 1 d . U P . .
N18B N 0.4492(11) 0.979(2) 0.0810(10) 0.075(9) Uiso 0.5 1 d . . P . .
C21 C 0.6053(3) 0.6530(7) 0.2440(4) 0.036(3) Uani 1 1 d . . . . .
N21 N 0.5693(3) 0.6472(6) 0.2464(3) 0.046(3) Uani 1 1 d . . . . .
C22 C 0.6479(4) 0.7627(10) 0.2316(4) 0.053(4) Uani 1 1 d . . . . .
N22 N 0.6335(4) 0.8184(8) 0.2308(4) 0.060(3) Uani 1 1 d . . . . .
C23 C 0.6555(4) 0.5492(9) 0.2344(4) 0.048(3) Uani 1 1 d . . . . .
N23 N 0.6452(4) 0.4919(8) 0.2375(4) 0.054(3) Uani 1 1 d . . . . .
C24 C 0.6190(4) 0.6473(7) 0.1679(4) 0.042(3) Uani 1 1 d . . . . .
N24 N 0.5871(4) 0.6460(7) 0.1332(4) 0.059(3) Uani 1 1 d . . . . .
C25 C 0.6971(3) 0.6364(6) 0.3054(3) 0.032(2) Uani 1 1 d . U . . .
N25 N 0.7071(4) 0.6253(7) 0.3432(3) 0.057(3) Uani 1 1 d . . . . .
C26 C 0.7404(5) 0.5943(8) 0.2421(5) 0.065(4) Uani 1 1 d . . . . .
N26 N 0.7741(5) 0.5624(9) 0.2460(7) 0.111(6) Uani 1 1 d . . . . .
C27 C 0.7025(5) 0.7054(13) 0.1892(5) 0.094(7) Uani 1 1 d . . . . .
N27A N 0.7184(12) 0.748(2) 0.1707(11) 0.084(9) Uani 0.5 1 d . U P . .
N27B N 0.7158(11) 0.714(2) 0.1588(10) 0.079(9) Uiso 0.5 1 d . . P . .
C28 C 0.7417(5) 0.7228(8) 0.2749(4) 0.053(3) Uani 1 1 d . . . . .
N28 N 0.7749(4) 0.7582(8) 0.2934(4) 0.071(4) Uani 1 1 d . . . . .
C31 C 0.4647(4) 0.5262(7) 0.1754(4) 0.040(3) Uani 1 1 d . . . . .
N31 N 0.4768(3) 0.5691(6) 0.2020(3) 0.040(2) Uani 1 1 d . . . . .
C32 C 0.5133(4) 0.4125(7) 0.1745(4) 0.041(3) Uani 1 1 d . . . . .
N32 N 0.5525(4) 0.3965(7) 0.1996(3) 0.049(3) Uani 1 1 d . . . . .
C33 C 0.4093(4) 0.4187(8) 0.1722(4) 0.045(3) Uani 1 1 d . . . . .
N33 N 0.3947(4) 0.4057(7) 0.1995(3) 0.053(3) Uani 1 1 d . . . . .
C34 C 0.4685(5) 0.5275(8) 0.0965(4) 0.048(3) Uani 1 1 d . . . . .
N34 N 0.4857(4) 0.5711(7) 0.0837(3) 0.053(3) Uani 1 1 d . . . . .
C35 C 0.3759(5) 0.5155(8) 0.1082(4) 0.050(3) Uani 1 1 d . . . . .
N35 N 0.3426(4) 0.5511(8) 0.1010(4) 0.062(4) Uani 1 1 d . . . . .
C36A C 0.4315(11) 0.3286(19) 0.1276(10) 0.063(7) Uani 0.6 1 d . U P . .
N36A N 0.4328(12) 0.272(2) 0.1323(11) 0.111(10) Uani 0.6 1 d . U P . .
C36B C 0.4114(19) 0.345(3) 0.1080(17) 0.081(15) Uiso 0.4 1 d . . P . .
N36B N 0.4043(14) 0.279(3) 0.1125(12) 0.079(10) Uiso 0.4 1 d . . P . .
C37A C 0.3785(9) 0.4193(16) 0.0630(8) 0.062(7) Uani 0.6 1 d . U P . .
N37A N 0.3480(11) 0.4106(19) 0.0269(10) 0.113(9) Uani 0.6 1 d . U P . .
C37B C 0.3953(8) 0.4332(14) 0.0525(7) 0.021(5) Uiso 0.4 1 d . . P . .
N37B N 0.3742(14) 0.433(2) 0.0153(10) 0.086(11) Uiso 0.4 1 d D . P . .
C38 C 0.4795(5) 0.3951(9) 0.0882(4) 0.055(4) Uani 1 1 d . . . . .
N38 N 0.4999(5) 0.3712(8) 0.0687(4) 0.075(4) Uani 1 1 d . . . . .
O41 O 0.4722(3) 0.6561(6) -0.0001(3) 0.066(3) Uani 1 1 d . . . A 1
C42A C 0.4274(11) 0.693(2) -0.0188(9) 0.060(8) Uani 0.5 1 d . U P A 1
H42A H 0.4063 0.6816 -0.0032 0.09 Uiso 0.5 1 calc R U P A 1
H42B H 0.4098 0.6814 -0.0503 0.09 Uiso 0.5 1 calc R U P A 1
H42C H 0.4347 0.7429 -0.0158 0.09 Uiso 0.5 1 calc R U P A 1
O43 O 0.5633(4) 0.7351(7) 0.0482(4) 0.085(4) Uani 1 1 d D . . B 1
C44 C 0.6137(9) 0.7403(17) 0.0560(9) 0.121(9) Uiso 0.8 1 d D . P B 1
H44A H 0.6191 0.7833 0.043 0.182 Uiso 0.5 1 calc R U P B 1
H44B H 0.6343 0.7403 0.0882 0.182 Uiso 0.5 1 calc R U P B 1
H44C H 0.6229 0.701 0.0423 0.182 Uiso 0.5 1 calc R U P B 1
H44D H 0.6318 0.6997 0.0726 0.182 Uiso 0.5 1 calc R U P B 1
H44E H 0.6166 0.7428 0.0275 0.182 Uiso 0.5 1 calc R U P B 1
H44F H 0.628 0.7821 0.0733 0.182 Uiso 0.5 1 calc R U P B 1
O45 O 0.5663(4) 0.5799(7) 0.0438(3) 0.071(3) Uani 1 1 d . . . C 1
C46A C 0.5594(16) 0.512(2) 0.0355(15) 0.088(13) Uani 0.5 1 d . . P C 1
H46A H 0.5646 0.488 0.0631 0.133 Uiso 0.5 1 calc R U P C 1
H46B H 0.5833 0.4956 0.0241 0.133 Uiso 0.5 1 calc R U P C 1
H46C H 0.5252 0.5043 0.0133 0.133 Uiso 0.5 1 calc R U P C 1
O51 O 0.2680(4) 0.6199(7) 0.0177(3) 0.074(3) Uani 1 1 d . U . D 1
C52A C 0.273(3) 0.672(4) -0.009(2) 0.15(2) Uani 0.4 1 d . U P D 1
H52A H 0.2497 0.7099 -0.0111 0.225 Uiso 0.5 1 calc R U P D 1
H52B H 0.2647 0.6539 -0.0391 0.225 Uiso 0.5 1 calc R U P D 1
H52C H 0.3072 0.6896 0.0035 0.225 Uiso 0.5 1 calc R U P D 1
O53 O 0.2221(3) 0.6926(7) 0.0712(3) 0.071(3) Uani 1 1 d . . . E 1
C54 C 0.2174(7) 0.7496(11) 0.0977(5) 0.093(7) Uani 1 1 d . . . E 1
H54A H 0.1854 0.773 0.0815 0.14 Uiso 0.5 1 calc R U P E 1
H54B H 0.219 0.7321 0.1261 0.14 Uiso 0.5 1 calc R U P E 1
H54C H 0.2448 0.7824 0.1033 0.14 Uiso 0.5 1 calc R U P E 1
H54D H 0.2475 0.752 0.1257 0.14 Uiso 0.5 1 calc R U P E 1
H54E H 0.2138 0.7929 0.0812 0.14 Uiso 0.5 1 calc R U P E 1
H54F H 0.188 0.7426 0.104 0.14 Uiso 0.5 1 calc R U P E 1
O55 O 0.2327(4) 0.5383(7) 0.0718(4) 0.084(4) Uani 1 1 d D . . F 1
C56A C 0.237(2) 0.484(3) 0.1040(13) 0.15(3) Uani 0.5 1 d . . P F 1
H56A H 0.2563 0.4453 0.1003 0.227 Uiso 0.5 1 calc R U P F 1
H56B H 0.2033 0.4678 0.0991 0.227 Uiso 0.5 1 calc R U P F 1
H56C H 0.2535 0.5024 0.1343 0.227 Uiso 0.5 1 calc R U P F 1
O61 O 0.6188(4) 0.9486(7) 0.1736(3) 0.073(3) Uani 1 1 d . . . G 1
C62 C 0.6072(8) 0.9024(16) 0.1354(7) 0.128(10) Uani 1 1 d . . . G 1
H62A H 0.6274 0.8603 0.1451 0.191 Uiso 1 1 calc R U . G 1
H62B H 0.615 0.9257 0.1126 0.191 Uiso 1 1 calc R U . G 1
H62C H 0.5716 0.8903 0.123 0.191 Uiso 1 1 calc R U . G 1
O63 O 0.6774(3) 0.9556(6) 0.2723(3) 0.072(3) Uani 1 1 d . . . H 1
C64 C 0.7139(5) 0.9235(12) 0.3110(6) 0.098(7) Uani 1 1 d . . . H 1
H64A H 0.719 0.9517 0.3372 0.147 Uiso 1 1 calc R U . H 1
H64B H 0.7455 0.9194 0.3078 0.147 Uiso 1 1 calc R U . H 1
H64C H 0.7022 0.8775 0.3146 0.147 Uiso 1 1 calc R U . H 1
O65 O 0.5827(4) 1.0239(7) 0.2332(4) 0.080(3) Uani 1 1 d D . . I 1
C66 C 0.5355(9) 1.0543(16) 0.2042(8) 0.145(9) Uiso 1 1 d D . . I 1
H66A H 0.517 1.0219 0.1802 0.218 Uiso 1 1 calc R U . I 1
H66B H 0.5417 1.0972 0.1915 0.218 Uiso 1 1 calc R U . I 1
H66C H 0.5158 1.0645 0.2213 0.218 Uiso 1 1 calc R U . I 1
O71 O 0.7051(3) 0.3731(7) 0.2948(3) 0.071(3) Uani 1 1 d . . . J 1
C72 C 0.7478(7) 0.3976(14) 0.2903(7) 0.118(8) Uani 1 1 d . . . J 1
H72A H 0.7377 0.4286 0.2646 0.176 Uiso 1 1 calc R U . J 1
H72B H 0.7664 0.3584 0.2858 0.176 Uiso 1 1 calc R U . J 1
H72C H 0.7692 0.4226 0.3173 0.176 Uiso 1 1 calc R U . J 1
O73 O 0.6523(3) 0.3561(6) 0.1953(3) 0.062(3) Uani 1 1 d . . . K 1
C74 C 0.6340(6) 0.3845(15) 0.1518(5) 0.129(11) Uani 1 1 d . . . K 1
H74A H 0.6134 0.3501 0.1302 0.193 Uiso 1 1 calc R U . K 1
H74B H 0.6623 0.3974 0.1448 0.193 Uiso 1 1 calc R U . K 1
H74C H 0.6138 0.4255 0.1502 0.193 Uiso 1 1 calc R U . K 1
O75 O 0.6202(4) 0.2769(7) 0.2561(4) 0.086(4) Uani 1 1 d D . . L 1
C76A C 0.6461(18) 0.2118(18) 0.2604(17) 0.19(2) Uiso 0.6 1 d D . P L 1
H76A H 0.6256 0.1744 0.2639 0.289 Uiso 0.5 1 calc R U P L 1
H76B H 0.652 0.2036 0.2336 0.289 Uiso 0.5 1 calc R U P L 1
H76C H 0.6782 0.2135 0.2865 0.289 Uiso 0.5 1 calc R U P L 1
H76D H 0.6782 0.2199 0.2588 0.289 Uiso 0.5 1 calc R U P L 1
H76E H 0.6519 0.1907 0.2891 0.289 Uiso 0.5 1 calc R U P L 1
H76F H 0.6256 0.1808 0.2362 0.289 Uiso 0.5 1 calc R U P L 1
C42B C 0.4164(16) 0.657(2) -0.0157(14) 0.081(12) Uiso 0.5 1 d . . P M 2
C46B C 0.584(2) 0.514(5) 0.067(2) 0.15(3) Uiso 0.5 1 d . . P N 2
C52B C 0.3126(11) 0.6187(19) 0.0045(9) 0.082(8) Uiso 0.6 1 d . . P O 2
C56B C 0.182(3) 0.527(5) 0.073(3) 0.21(3) Uiso 0.5 1 d . . P P 2
C76B C 0.6128(19) 0.223(2) 0.2237(14) 0.100(15) Uiso 0.4 1 d D . P Q 2
C1 C 0.1409(15) 0.621(2) 0.1422(15) 0.26(2) Uiso 1 1 d D . . . .
O1 O 0.0984(10) 0.5769(15) 0.1320(8) 0.209(9) Uiso 1 1 d D . . . .
C2A C 0.353(2) 0.066(4) 0.1494(19) 0.21(3) Uiso 0.5 1 d D . P . .
O2 O 0.3935(11) 0.0893(18) 0.1889(9) 0.250(12) Uiso 1 1 d D . . . .
C2B C 0.387(2) 0.073(3) 0.1449(12) 0.122(16) Uiso 0.5 1 d D . P . .
C3 C 0.2775(18) 0.440(3) -0.1017(17) 0.25(2) Uiso 0.8 1 d D . P . .
O3 O 0.3291(17) 0.420(3) -0.0750(10) 0.35(2) Uiso 0.8 1 d D . P . .
C4A C 0.2841(18) 0.288(3) 0.0955(15) 0.20(2) Uiso 0.7 1 d D . P . .
O4A O 0.2635(8) 0.3092(14) 0.1269(7) 0.128(7) Uiso 0.7 1 d D . P . .
C4B C 0.302(2) 0.247(6) 0.129(3) 0.15(3) Uiso 0.3 1 d D . P . .
O4B O 0.3500(19) 0.221(3) 0.1592(16) 0.122(16) Uiso 0.3 1 d D . P . .
C5A C -0.015(3) 0.666(3) 0.099(2) 0.11(2) Uiso 0.35 1 d D . P . .
C5B C -0.038(2) 0.663(3) 0.082(2) 0.095(19) Uiso 0.35 1 d D . P . .
O5 O -0.0085(8) 0.6061(14) 0.0764(6) 0.085(6) Uiso 0.5 1 d D . P . .
C6 C 0.2443(17) 0.438(3) 0.0112(15) 0.128(16) Uiso 0.5 1 d D . P . .
O6B O 0.1921(17) 0.438(3) -0.0140(16) 0.23(2) Uiso 0.5 1 d D . P . .
O7 O -0.0179(9) 0.6503(13) -0.0051(6) 0.138(8) Uiso 0.7 1 d D . P . .
C7 C 0.0168(12) 0.606(2) -0.0141(11) 0.132(12) Uiso 0.7 1 d D . P . .
O8 O 0.5 0.251(2) 0.25 0.270(18) Uiso 1 2 d DS . P . .
C8 C 0.5467(10) 0.226(2) 0.2828(9) 0.083(10) 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
C14 W1 C17 72.0(5) . .
C14 W1 C18B 94.9(11) . .
C17 W1 C18B 74.3(11) . .
C14 W1 C13 78.6(5) . .
C17 W1 C13 131.6(5) . .
C18B W1 C13 70.9(10) . .
C14 W1 C15 90.6(5) . .
C17 W1 C15 75.4(5) . .
C18B W1 C15 145.7(10) . .
C13 W1 C15 143.2(5) . .
C14 W1 C12 144.7(4) . .
C17 W1 C12 143.0(5) . .
C18B W1 C12 99.9(11) . .
C13 W1 C12 76.4(4) . .
C15 W1 C12 94.7(5) . .
C14 W1 C16A 144.6(11) . .
C17 W1 C16A 72.8(12) . .
C18B W1 C16A 72.4(15) . .
C13 W1 C16A 124.6(12) . .
C15 W1 C16A 83.7(12) . .
C12 W1 C16A 70.7(11) . .
C14 W1 C11 73.7(4) . .
C17 W1 C11 132.5(5) . .
C18B W1 C11 140.7(10) . .
C13 W1 C11 70.1(4) . .
C15 W1 C11 73.1(4) . .
C12 W1 C11 74.6(5) . .
C16A W1 C11 136.1(11) . .
C14 W1 C16B 139.7(9) . .
C17 W1 C16B 68.9(9) . .
C18B W1 C16B 83.8(14) . .
C13 W1 C16B 136.7(10) . .
C15 W1 C16B 70.7(10) . .
C12 W1 C16B 74.1(8) . .
C16A W1 C16B 13.1(14) . .
C11 W1 C16B 129.1(9) . .
C14 W1 C18A 105.9(12) . .
C17 W1 C18A 80.4(12) . .
C18B W1 C18A 11.2(16) . .
C13 W1 C18A 71.7(11) . .
C15 W1 C18A 144.8(12) . .
C12 W1 C18A 89.4(12) . .
C16A W1 C18A 64.8(16) . .
C11 W1 C18A 141.0(11) . .
C16B W1 C18A 77.0(15) . .
C25 W2 C23 78.1(5) . .
C25 W2 C26 86.5(5) . .
C23 W2 C26 71.6(5) . .
C25 W2 C24 146.4(4) . .
C23 W2 C24 78.5(5) . .
C26 W2 C24 108.4(5) . .
C25 W2 C22 100.1(5) . .
C23 W2 C22 143.1(4) . .
C26 W2 C22 145.3(5) . .
C24 W2 C22 84.7(5) . .
C25 W2 C27 143.2(5) . .
C23 W2 C27 124.8(7) . .
C26 W2 C27 76.5(7) . .
C24 W2 C27 70.3(5) . .
C22 W2 C27 78.3(7) . .
C25 W2 C21 74.2(4) . .
C23 W2 C21 72.2(5) . .
C26 W2 C21 141.7(5) . .
C24 W2 C21 76.0(4) . .
C22 W2 C21 71.9(4) . .
C27 W2 C21 136.5(5) . .
C25 W2 C28 72.1(4) . .
C23 W2 C28 136.9(5) . .
C26 W2 C28 76.1(6) . .
C24 W2 C28 139.9(5) . .
C22 W2 C28 73.8(5) . .
C27 W2 C28 72.3(6) . .
C21 W2 C28 125.8(4) . .
C36B W3 C37A 57.1(17) . .
C36B W3 C33 74.8(13) . .
C37A W3 C33 101.5(8) . .
C36B W3 C32 96.1(15) . .
C37A W3 C32 146.8(8) . .
C33 W3 C32 87.9(4) . .
C36B W3 C38 73.1(14) . .
C37A W3 C38 79.5(7) . .
C33 W3 C38 140.5(6) . .
C32 W3 C38 73.4(4) . .
C36B W3 C34 139.3(14) . .
C37A W3 C34 94.9(9) . .
C33 W3 C34 144.5(5) . .
C32 W3 C34 95.3(5) . .
C38 W3 C34 73.1(5) . .
C36B W3 C37B 68.7(16) . .
C37A W3 C37B 20.1(7) . .
C33 W3 C37B 121.6(7) . .
C32 W3 C37B 138.7(7) . .
C38 W3 C37B 65.5(7) . .
C34 W3 C37B 77.1(8) . .
C36B W3 C31 146.7(14) . .
C37A W3 C31 139.9(8) . .
C33 W3 C31 73.3(4) . .
C32 W3 C31 73.3(5) . .
C38 W3 C31 129.9(5) . .
C34 W3 C31 73.9(4) . .
C37B W3 C31 138.7(8) . .
C36B W3 C35 107.9(15) . .
C37A W3 C35 67.2(8) . .
C33 W3 C35 75.5(5) . .
C32 W3 C35 145.6(5) . .
C38 W3 C35 136.6(4) . .
C34 W3 C35 82.5(5) . .
C37B W3 C35 74.4(7) . .
C31 W3 C35 73.1(4) . .
C36B W3 C36A 19.1(14) . .
C37A W3 C36A 76.1(11) . .
C33 W3 C36A 69.9(7) . .
C32 W3 C36A 77.5(9) . .
C38 W3 C36A 72.2(7) . .
C34 W3 C36A 145.2(7) . .
C37B W3 C36A 86.0(10) . .
C31 W3 C36A 133.3(8) . .
C35 W3 C36A 122.3(8) . .
N31 Co1 N31 88.8(6) . 2_655
N31 Co1 N11 89.6(4) . .
N31 Co1 N11 176.4(4) 2_655 .
N31 Co1 N11 176.4(4) . 2_655
N31 Co1 N11 89.6(4) 2_655 2_655
N11 Co1 N11 92.2(6) . 2_655
N31 Co1 N21 92.2(4) . 2_655
N31 Co1 N21 89.5(4) 2_655 2_655
N11 Co1 N21 87.5(4) . 2_655
N11 Co1 N21 91.0(4) 2_655 2_655
N31 Co1 N21 89.5(4) . .
N31 Co1 N21 92.2(4) 2_655 .
N11 Co1 N21 91.0(4) . .
N11 Co1 N21 87.5(4) 2_655 .
N21 Co1 N21 177.7(7) 2_655 .
O63 Co2 N22 91.1(5) . .
O63 Co2 O65 84.4(5) . .
N22 Co2 O65 175.3(4) . .
O63 Co2 N13 175.2(5) . .
N22 Co2 N13 92.5(5) . .
O65 Co2 N13 91.9(4) . .
O63 Co2 N12 88.3(4) . 2_655
N22 Co2 N12 90.6(5) . 2_655
O65 Co2 N12 90.9(5) . 2_655
N13 Co2 N12 94.8(4) . 2_655
O63 Co2 O61 88.5(4) . .
N22 Co2 O61 91.2(5) . .
O65 Co2 O61 87.0(5) . .
N13 Co2 O61 88.4(4) . .
N12 Co2 O61 176.3(5) 2_655 .
N35 Fe5 O55 89.1(5) . .
N35 Fe5 O53 176.3(4) . .
O55 Fe5 O53 89.5(5) . .
N35 Fe5 N15 91.4(5) . .
O55 Fe5 N15 176.1(4) . .
O53 Fe5 N15 89.7(5) . .
N35 Fe5 N25 94.3(4) . 2_655
O55 Fe5 N25 93.6(5) . 2_655
O53 Fe5 N25 89.2(4) . 2_655
N15 Fe5 N25 90.2(5) . 2_655
N35 Fe5 O51 89.4(4) . .
O55 Fe5 O51 83.9(5) . .
O53 Fe5 O51 87.1(4) . .
N15 Fe5 O51 92.2(4) . .
N25 Fe5 O51 175.5(4) 2_655 .
O71 Fe3 N32 178.9(5) . .
O71 Fe3 O75 86.3(5) . .
N32 Fe3 O75 92.7(5) . .
O71 Fe3 N23 89.4(4) . .
N32 Fe3 N23 91.6(4) . .
O75 Fe3 N23 173.5(4) . .
O71 Fe3 N33 90.8(4) . 2_655
N32 Fe3 N33 89.4(4) . 2_655
O75 Fe3 N33 88.2(5) . 2_655
N23 Fe3 N33 96.7(5) . 2_655
O71 Fe3 O73 88.4(4) . .
N32 Fe3 O73 91.3(4) . .
O75 Fe3 O73 86.6(4) . .
N23 Fe3 O73 88.4(4) . .
N33 Fe3 O73 174.8(5) 2_655 .
O41 Fe4 N14 91.8(4) . .
O41 Fe4 O43 85.3(4) . .
N14 Fe4 O43 88.3(5) . .
O41 Fe4 N24 172.9(4) . .
N14 Fe4 N24 94.7(4) . .
O43 Fe4 N24 92.1(4) . .
O41 Fe4 N34 91.6(4) . .
N14 Fe4 N34 92.0(4) . .
O43 Fe4 N34 176.9(4) . .
N24 Fe4 N34 91.0(4) . .
O41 Fe4 O45 85.0(4) . .
N14 Fe4 O45 174.8(4) . .
O43 Fe4 O45 87.4(5) . .
N24 Fe4 O45 88.3(4) . .
N34 Fe4 O45 92.2(5) . .
N11 C11 W1 177.6(9) . .
C11 N11 Co1 173.6(9) . .
N12 C12 W1 175.9(13) . .
C12 N12 Fe2 173.5(12) . 2_655
C12 N12 Co2 173.5(12) . 2_655
N13 C13 W1 175.7(12) . .
C13 N13 Co2 174.0(12) . .
N14 C14 W1 177.5(13) . .
C14 N14 Fe4 173.6(12) . .
N15 C15 W1 179.1(14) . .
C15 N15 Fe5 176.2(13) . .
N16A C16A W1 162(4) . .
N16B C16A W1 143(5) . .
N16B C16B W1 177(5) . .
N16A C16B W1 160(3) . .
N17 C17 W1 179.3(17) . .
N18A C18A W1 177(4) . .
N18B C18A W1 144(4) . .
N18B C18B W1 174(3) . .
N18A C18B W1 151(3) . .
N18B N18A C18A 82(5) . .
N18B N18A C18B 64(5) . .
N18A N18B C18B 83(5) . .
N18A N18B C18A 63(4) . .
N21 C21 W2 175.5(11) . .
C21 N21 Co1 175.3(11) . .
N22 C22 W2 178.0(12) . .
C22 N22 Co2 177.1(12) . .
N23 C23 W2 174.1(12) . .
C23 N23 Fe3 176.8(12) . .
N24 C24 W2 174.7(11) . .
C24 N24 Fe4 174.8(13) . .
N25 C25 W2 178.2(9) . .
C25 N25 Fe5 168.8(11) . 2_655
N26 C26 W2 178.7(18) . .
N27A C27 W2 162(3) . .
N27B C27 W2 162(3) . .
N27B N27A C27 72(4) . .
N27A N27B C27 72(4) . .
N28 C28 W2 176.9(13) . .
N31 C31 W3 178.7(10) . .
C31 N31 Co1 178.7(10) . .
N32 C32 W3 177.6(10) . .
C32 N32 Fe3 169.7(12) . .
N33 C33 W3 177.2(10) . .
C33 N33 Fe3 176.5(11) . 2_655
N34 C34 W3 176.6(12) . .
C34 N34 Fe4 172.7(10) . .
N35 C35 W3 177.5(12) . .
C35 N35 Fe5 176.6(14) . .
C36B C36A N36A 121(7) . .
C36B C36A N36B 80(6) . .
C36B C36A W3 67(6) . .
N36A C36A W3 172(4) . .
N36B C36A W3 146(4) . .
N36B N36A C36A 76(5) . .
N36B N36A C36B 54(4) . .
C36A C36B N36B 66(6) . .
C36A C36B C37A 156(7) . .
N36B C36B C37A 137(5) . .
N36A C36B C37A 164(4) . .
C36A C36B W3 94(6) . .
N36B C36B W3 160(5) . .
N36A C36B W3 130(4) . .
C37A C36B W3 63.0(19) . .
N36A N36B C36A 62(4) . .
N36A N36B C36B 96(5) . .
C37B C37A N37A 87(3) . .
C37B C37A C36B 113(3) . .
N37A C37A C36B 125(3) . .
N37B C37A C36B 133(3) . .
C37B C37A W3 84(3) . .
N37A C37A W3 172(3) . .
N37B C37A W3 128(2) . .
C36B C37A W3 59.9(18) . .
N37B N37A C37A 87(3) . .
N37B N37A C37B 53(2) . .
C37A C37B N37B 109(4) . .
C37A C37B N37A 59(3) . .
N37B C37B N37A 50(2) . .
C37A C37B W3 75(3) . .
N37B C37B W3 174(3) . .
N37A C37B W3 134(2) . .
N37A N37B C37B 76(3) . .
N37A N37B C37A 49(2) . .
N38 C38 W3 178.4(14) . .
C42A O41 Fe4 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 Fe4 128.6(15) . .
O43 C44 H44A 109.5 . .
O43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O43 C44 H44D 109.5 . .
H44A C44 H44D 141.1 . .
H44B C44 H44D 56.3 . .
H44C C44 H44D 56.3 . .
O43 C44 H44E 109.5 . .
H44A C44 H44E 56.3 . .
H44B C44 H44E 141.1 . .
H44C C44 H44E 56.3 . .
H44D C44 H44E 109.5 . .
O43 C44 H44F 109.5 . .
H44A C44 H44F 56.3 . .
H44B C44 H44F 56.3 . .
H44C C44 H44F 141.1 . .
H44D C44 H44F 109.5 . .
H44E C44 H44F 109.5 . .
C46A O45 Fe4 130.7(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 129(3) . .
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(8) . .
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 121.7(17) . .
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(12) . .
O61 C62 H62A 109.5 . .
O61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
O61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C64 O63 Co2 127.7(10) . .
O63 C64 H64A 109.5 . .
O63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
O63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C66 O65 Co2 126.1(14) . .
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 126.1(10) . .
O71 C72 H72A 109.5 . .
O71 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
O71 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C74 O73 Fe3 125.9(10) . .
O73 C74 H74A 109.5 . .
O73 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
O73 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C76A O75 Fe3 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 . .
C2B C2A O2 68(2) . .
C2A C2B O2 68(2) . .
C4B C4A O4A 73(4) . .
C4A O4A C4B 49(3) . .
C4A C4B O4B 138(9) . .
C4A C4B O4A 58(3) . .
O4B C4B O4A 138(8) . .
C5B C5A O5 77(3) . .
C5A C5B O5 76(3) . .
C8 O8 C8 141(5) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C14 2.130(13) .
W1 C17 2.137(10) .
W1 C18B 2.14(5) .
W1 C13 2.151(11) .
W1 C15 2.154(16) .
W1 C12 2.171(13) .
W1 C16A 2.18(4) .
W1 C11 2.183(12) .
W1 C16B 2.19(3) .
W1 C18A 2.22(6) .
W2 C25 2.138(11) .
W2 C23 2.158(17) .
W2 C26 2.159(13) .
W2 C24 2.161(11) .
W2 C22 2.162(19) .
W2 C27 2.167(14) .
W2 C21 2.190(9) .
W2 C28 2.191(16) .
W3 C36B 2.05(6) .
W3 C37A 2.11(2) .
W3 C33 2.148(13) .
W3 C32 2.168(11) .
W3 C38 2.169(13) .
W3 C34 2.171(14) .
W3 C37B 2.17(2) .
W3 C31 2.191(13) .
W3 C35 2.195(16) .
W3 C36A 2.23(4) .
Co1 N31 2.040(11) .
Co1 N31 2.040(11) 2_655
Co1 N11 2.051(10) .
Co1 N11 2.051(10) 2_655
Co1 N21 2.065(9) 2_655
Co1 N21 2.065(9) .
Co2 O63 2.089(9) .
Co2 N22 2.100(15) .
Co2 O65 2.121(12) .
Co2 N13 2.121(10) .
Co2 N12 2.136(11) 2_655
Co2 O61 2.153(10) .
Fe5 N35 2.092(12) .
Fe5 O55 2.098(12) .
Fe5 O53 2.122(10) .
Fe5 N15 2.130(14) .
Fe5 N25 2.138(11) 2_655
Fe5 O51 2.162(10) .
Fe3 O71 2.128(9) .
Fe3 N32 2.129(10) .
Fe3 O75 2.137(14) .
Fe3 N23 2.141(15) .
Fe3 N33 2.150(10) 2_655
Fe3 O73 2.151(8) .
Fe4 O41 2.119(8) .
Fe4 N14 2.121(13) .
Fe4 O43 2.141(11) .
Fe4 N24 2.143(11) .
Fe4 N34 2.160(13) .
Fe4 O45 2.173(10) .
C11 N11 1.138(14) .
C12 N12 1.144(15) .
N12 Fe2 2.136(11) 2_655
N12 Co2 2.136(11) 2_655
C13 N13 1.139(14) .
C14 N14 1.175(16) .
C15 N15 1.152(19) .
C16A N16A 1.19(5) .
C16A N16B 1.30(7) .
C16B N16B 1.12(7) .
C16B N16A 1.18(5) .
C17 N17 1.145(15) .
C18A N18A 1.11(6) .
C18A N18B 1.23(6) .
C18B N18B 1.17(5) .
C18B N18A 1.29(6) .
N18A N18B 0.71(4) .
C21 N21 1.087(12) .
C22 N22 1.143(19) .
C23 N23 1.154(18) .
C24 N24 1.130(15) .
C25 N25 1.163(14) .
N25 Fe5 2.138(11) 2_655
C26 N26 1.117(17) .
C27 N27A 1.21(4) .
C27 N27B 1.22(3) .
N27A N27B 0.75(4) .
C28 N28 1.129(18) .
C31 N31 1.142(15) .
C32 N32 1.136(13) .
C33 N33 1.163(15) .
N33 Fe3 2.150(10) 2_655
C34 N34 1.139(17) .
C35 N35 1.126(17) .
C36A C36B 0.73(5) .
C36A N36A 1.10(4) .
C36A N36B 1.20(5) .
N36A N36B 0.82(4) .
N36A C36B 1.60(7) .
C36B N36B 1.29(7) .
C37A C37B 0.75(3) .
C37A N37A 1.16(3) .
C37A N37B 1.53(4) .
N37A N37B 1.07(4) .
N37A C37B 1.35(4) .
C37B N37B 1.11(3) .
C38 N38 1.131(15) .
O41 C42A 1.39(3) .
C42A H42A 0.97 .
C42A H42B 0.97 .
C42A H42C 0.97 .
O43 C44 1.38(2) .
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 1.32(4) .
C46A H46A 0.97 .
C46A H46B 0.97 .
C46A H46C 0.97 .
O51 C52A 1.38(7) .
C52A H52A 0.97 .
C52A H52B 0.97 .
C52A H52C 0.97 .
O53 C54 1.43(2) .
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 1.45(5) .
C56A H56A 0.97 .
C56A H56B 0.97 .
C56A H56C 0.97 .
O61 C62 1.45(2) .
C62 H62A 0.97 .
C62 H62B 0.97 .
C62 H62C 0.97 .
O63 C64 1.412(19) .
C64 H64A 0.97 .
C64 H64B 0.97 .
C64 H64C 0.97 .
O65 C66 1.43(2) .
C66 H66A 0.97 .
C66 H66B 0.97 .
C66 H66C 0.97 .
O71 C72 1.391(19) .
C72 H72A 0.97 .
C72 H72B 0.97 .
C72 H72C 0.97 .
O73 C74 1.405(18) .
C74 H74A 0.97 .
C74 H74B 0.97 .
C74 H74C 0.97 .
O75 C76A 1.432(19) .
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 1.415(19) .
C2A C2B 1.06(7) .
C2A O2 1.41(2) .
O2 C2B 1.403(19) .
C3 O3 1.438(19) .
C4A C4B 1.28(8) .
C4A O4A 1.441(19) .
O4A C4B 1.62(8) .
C4B O4B 1.42(2) .
C5A C5B 0.66(8) .
C5A O5 1.43(2) .
C5B O5 1.43(2) .
C6 O6B 1.395(19) .
O7 C7 1.436(18) .
O8 C8 1.418(18) 2_655
O8 C8 1.418(18) .
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
N16B C16B N16A C16A 170(15)
W1 C16B N16A C16A -4(6)
N16B C16A N16A C16B -10(15)
W1 C16A N16A C16B 4(7)
N16A C16B N16B C16A -10(15)
N16A C16A N16B C16B 169(17)
W1 C16A N16B C16B -4(7)
N18B C18A N18A C18B 14(11)
W1 C18B N18A N18B 171(7)
N18B C18B N18A C18A -164(13)
W1 C18B N18A C18A 6(8)
C18A N18A N18B C18B 5(4)
C18B N18A N18B C18A -5(4)
N18A C18B N18B C18A 13(10)
W1 C18A N18B N18A 174(7)
N18A C18A N18B C18B -166(12)
W1 C18A N18B C18B 9(6)
W2 C27 N27A N27B 177(5)
W2 C27 N27B N27A -177(5)
C36B C36A N36A N36B -13(7)
N36B C36A N36A C36B 13(7)
N36A C36A C36B N36B 9(5)
W3 C36A C36B N36B -174(3)
N36B C36A C36B N36A -9(5)
W3 C36A C36B N36A 177(4)
N36A C36A C36B C37A -161(11)
N36B C36A C36B C37A -170(15)
W3 C36A C36B C37A 17(13)
N36A C36A C36B W3 -177(4)
N36B C36A C36B W3 174(3)
N36B N36A C36B C36A 164(9)
C36A N36A C36B N36B -164(9)
N36B N36A C36B C37A -47(13)
C36A N36A C36B C37A 150(17)
N36B N36A C36B W3 167(6)
C36A N36A C36B W3 4(5)
C36B N36A N36B C36A -7(4)
C36A N36A N36B C36B 7(4)
C36B C36A N36B N36A 168(6)
W3 C36A N36B N36A 178(4)
N36A C36A N36B C36B -168(6)
W3 C36A N36B C36B 10(5)
C36A C36B N36B N36A -10(6)
C37A C36B N36B N36A 163(5)
W3 C36B N36B N36A -28(13)
N36A C36B N36B C36A 10(6)
C37A C36B N36B C36A 174(8)
W3 C36B N36B C36A -18(9)
C37B C37A N37A N37B -2(4)
C36B C37A N37A N37B -118(4)
N37B C37A N37A C37B 2(4)
C36B C37A N37A C37B -116(4)
N37A C37A C37B N37B 2(5)
C36B C37A C37B N37B 130(4)
W3 C37A C37B N37B -176(3)
N37B C37A C37B N37A -2(5)
C36B C37A C37B N37A 128(4)
W3 C37A C37B N37A -178(3)
N37A C37A C37B W3 178(3)
N37B C37A C37B W3 176(3)
C36B C37A C37B W3 -54(3)
N37B N37A C37B C37A 178(6)
C37A N37A C37B N37B -178(6)
N37B N37A C37B W3 175(4)
C37A N37A C37B W3 -2(4)
C37A N37A N37B C37B 1(3)
C37B N37A N37B C37A -1(3)
C37A C37B N37B N37A -2(5)
N37A C37B N37B C37A 2(5)
C37B C37A N37B N37A 177(6)
C36B C37A N37B N37A 100(5)
W3 C37A N37B N37A -178(4)
N37A C37A N37B C37B -177(6)
C36B C37A N37B C37B -77(5)
W3 C37A N37B C37B 5(4)
O4A C4A C4B O4B -129(13)
C4A O4A C4B O4B 128(14)
