#------------------------------------------------------------------------------
#$Date: 2019-11-25 08:48:01 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240558 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/99/4129922.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_4129922
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 Co8 Fe N48 O36 W6'
_chemical_formula_sum            'C84 H60 Co8 Fe N48 O36 W6'
_chemical_formula_weight         3948.19
_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             2015-01-27T19:22:08-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 113.5350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.7697(9)
_cell_length_b                   19.2395(7)
_cell_length_c                   32.3650(9)
_cell_measurement_reflns_used    70342
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.482
_cell_measurement_theta_min      2.991
_cell_measurement_wavelength     0.71075
_cell_volume                     16424.3(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      130(2)
_diffrn_measured_fraction_theta_full 0.997
_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  0.087
_diffrn_reflns_av_unetI/netI     0.0801
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            70342
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         2.991
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.121
_exptl_absorpt_correction_T_max  0.664
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7496
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.754
_refine_diff_density_min         -3.653
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     856
_refine_ls_number_reflns         18775
_refine_ls_number_restraints     109
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.106
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1034P)²+190.2993P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1628
_refine_ls_wR_factor_ref         0.2018
_reflns_Friedel_coverage         0
_reflns_number_gt                12734
_reflns_number_total             18775
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b11924_si_003.cif
_cod_data_source_block           Co8Fe1W6_LT
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4129922
_shelx_estimated_absorpt_t_min   0.495
_shelx_estimated_absorpt_t_max   0.685
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.42030(2) 0.83729(2) 0.11811(2) 0.03227(12) Uani 1 1 d . . . . .
W2 W 0.67762(2) 0.65953(2) 0.23317(2) 0.02875(12) Uani 1 1 d . . . . .
W3 W 0.43983(2) 0.44684(2) 0.12480(2) 0.03090(12) Uani 1 1 d . . . . .
Co1 Co 0.5 0.64820(10) 0.25 0.0230(4) Uani 1 2 d S T P . .
Co2 Co 0.60593(5) 0.91854(8) 0.23270(5) 0.0364(4) Uani 1 1 d . . . . .
Fe5 Fe 0.28605(5) 0.62829(9) 0.09143(5) 0.0325(3) Uani 0.25 1 d . . P . .
Co5 Co 0.28605(5) 0.62829(9) 0.09143(5) 0.0325(3) Uani 0.75 1 d . . P . .
Co3 Co 0.62915(5) 0.39122(8) 0.24586(5) 0.0304(3) Uani 0.75 1 d . . P . .
Fe3 Fe 0.62915(5) 0.39122(8) 0.24586(5) 0.0304(3) Uani 0.25 1 d . . P . .
Co4 Co 0.52761(6) 0.65234(9) 0.06717(5) 0.0378(4) Uani 1 1 d . . . . .
C11 C 0.4526(4) 0.7600(6) 0.1707(3) 0.029(2) Uani 1 1 d . . . . .
N11 N 0.4713(3) 0.7215(5) 0.1991(3) 0.0290(19) Uani 1 1 d . . . . .
C12 C 0.4098(4) 0.8743(7) 0.1772(4) 0.042(3) Uani 1 1 d . . . . .
N12 N 0.4055(3) 0.8923(6) 0.2085(3) 0.042(2) Uani 1 1 d . . . . .
C13 C 0.4955(3) 0.8713(6) 0.1635(4) 0.032(2) Uani 1 1 d . U . . .
N13 N 0.5323(3) 0.8891(6) 0.1867(3) 0.039(2) Uani 1 1 d . . . . .
C14 C 0.4653(4) 0.7688(6) 0.0970(3) 0.031(2) Uani 1 1 d . . . . .
N14 N 0.4885(4) 0.7296(6) 0.0863(3) 0.039(2) Uani 1 1 d . . . . .
C15 C 0.3632(4) 0.7577(6) 0.1085(3) 0.036(3) Uani 1 1 d . . . . .
N15 N 0.3325(3) 0.7147(5) 0.1013(3) 0.040(2) Uani 1 1 d . . . . .
C16 C 0.3546(7) 0.9028(10) 0.0974(6) 0.081(5) Uani 1 1 d . U . . .
N16 N 0.3175(8) 0.9351(12) 0.0843(6) 0.137(7) Uani 1 1 d . U . . .
C17 C 0.3818(4) 0.8271(6) 0.0468(4) 0.040(3) Uani 1 1 d . . . . .
N17 N 0.3607(4) 0.8213(6) 0.0081(4) 0.052(3) Uani 1 1 d . . . . .
C18 C 0.4431(8) 0.9242(11) 0.0916(6) 0.093(6) Uani 1 1 d . U . . .
N18 N 0.4574(9) 0.9715(13) 0.0771(7) 0.172(9) Uani 1 1 d . U . . .
C21 C 0.6083(4) 0.6557(5) 0.2417(3) 0.026(2) Uani 1 1 d . . . . .
N21 N 0.5690(3) 0.6507(5) 0.2452(3) 0.0302(19) Uani 1 1 d . . . . .
C22 C 0.6487(4) 0.7632(6) 0.2305(4) 0.034(2) Uani 1 1 d . . . . .
N22 N 0.6342(3) 0.8185(6) 0.2293(4) 0.044(2) Uani 1 1 d . . . . .
C23 C 0.6562(4) 0.5524(6) 0.2334(3) 0.034(2) Uani 1 1 d . . . . .
N23 N 0.6464(3) 0.4953(5) 0.2365(3) 0.036(2) Uani 1 1 d . . . . .
C24 C 0.6200(5) 0.6492(6) 0.1668(4) 0.044(3) Uani 1 1 d . . . . .
N24 N 0.5870(4) 0.6472(5) 0.1302(3) 0.041(2) Uani 1 1 d . . . . .
C25 C 0.6971(4) 0.6416(6) 0.3041(4) 0.034(2) Uani 1 1 d . . . . .
N25 N 0.7054(3) 0.6319(5) 0.3414(3) 0.033(2) Uani 1 1 d . . . . .
C26 C 0.7414(5) 0.5962(7) 0.2386(5) 0.047(3) Uani 1 1 d . . . . .
N26 N 0.7744(4) 0.5622(7) 0.2410(5) 0.072(4) Uani 1 1 d . . . . .
C27 C 0.7039(5) 0.7045(9) 0.1850(5) 0.063(4) Uani 1 1 d . . . . .
N27A N 0.7173(8) 0.7165(13) 0.1568(7) 0.033(5) Uani 0.5 1 d . U P . .
N27B N 0.7177(14) 0.7444(18) 0.1640(11) 0.073(11) Uiso 0.5 1 d . . P . .
C28 C 0.7433(3) 0.7236(6) 0.2714(4) 0.034(2) Uani 1 1 d . . . . .
N28 N 0.7769(4) 0.7583(6) 0.2904(3) 0.047(3) Uani 1 1 d . . . . .
C31 C 0.4649(4) 0.5279(6) 0.1751(3) 0.031(2) Uani 1 1 d . . . . .
N31 N 0.4766(3) 0.5707(5) 0.2013(3) 0.035(2) Uani 1 1 d . . . . .
C32 C 0.5146(4) 0.4175(6) 0.1746(3) 0.033(2) Uani 1 1 d . U . . .
N32 N 0.5535(4) 0.4033(5) 0.1989(3) 0.039(2) Uani 1 1 d . . . . .
C33 C 0.4089(4) 0.4213(6) 0.1746(4) 0.033(2) Uani 1 1 d . . . . .
N33 N 0.3927(4) 0.4103(5) 0.2001(3) 0.034(2) Uani 1 1 d . . . . .
C34 C 0.4696(4) 0.5297(7) 0.0971(3) 0.037(3) Uani 1 1 d . . . . .
N34 N 0.4874(4) 0.5729(6) 0.0837(3) 0.039(2) Uani 1 1 d . . . . .
C35 C 0.3783(5) 0.5222(7) 0.1101(4) 0.038(3) Uani 1 1 d . . . . .
N35 N 0.3461(4) 0.5604(6) 0.1036(3) 0.045(2) Uani 1 1 d . . . . .
C36A C 0.4329(11) 0.3374(15) 0.1299(10) 0.043(6) Uani 0.6 1 d . U P . .
N36A N 0.4307(10) 0.2745(14) 0.1322(9) 0.068(6) Uani 0.6 1 d . U P . .
C36B C 0.4227(17) 0.342(3) 0.1159(15) 0.046(12) Uiso 0.4 1 d . . P . .
N36B N 0.4100(15) 0.287(2) 0.1162(13) 0.071(11) Uiso 0.4 1 d . . P . .
C37A C 0.3773(12) 0.4212(17) 0.0633(9) 0.067(8) Uani 0.6 1 d . U P . .
N37A N 0.3467(9) 0.4145(14) 0.0276(8) 0.072(6) Uani 0.6 1 d . U P . .
C37B C 0.3934(12) 0.4375(17) 0.0585(10) 0.033(7) Uiso 0.4 1 d . . P . .
N37B N 0.373(2) 0.433(3) 0.0201(11) 0.14(2) Uiso 0.4 1 d D . P . .
C38 C 0.4783(5) 0.3986(7) 0.0868(4) 0.046(3) Uani 1 1 d . . . . .
N38 N 0.4994(5) 0.3731(7) 0.0672(4) 0.067(4) Uani 1 1 d . . . . .
O41 O 0.4723(3) 0.6532(5) 0.0017(3) 0.054(3) Uani 1 1 d . . . A 1
C42A C 0.4271(8) 0.6855(16) -0.0156(7) 0.034(5) Uani 0.5 1 d . U P A 1
H42A H 0.4102 0.681 0.0053 0.051 Uiso 0.5 1 calc R U P A 1
H42B H 0.4059 0.6643 -0.0445 0.051 Uiso 0.5 1 calc R U P A 1
H42C H 0.4321 0.7349 -0.0201 0.051 Uiso 0.5 1 calc R U P A 1
O43 O 0.5652(4) 0.7287(6) 0.0459(3) 0.066(3) Uani 1 1 d . . . B 1
C44 C 0.600(2) 0.765(3) 0.0679(17) 0.31(3) Uani 1 1 d . U . B 1
H44A H 0.6087 0.7957 0.0479 0.471 Uiso 0.5 1 calc R U P B 1
H44B H 0.5895 0.7939 0.088 0.471 Uiso 0.5 1 calc R U P B 1
H44C H 0.6289 0.7368 0.0859 0.471 Uiso 0.5 1 calc R U P B 1
H44D H 0.6093 0.7552 0.1 0.471 Uiso 0.5 1 calc R U P B 1
H44E H 0.6285 0.757 0.0599 0.471 Uiso 0.5 1 calc R U P B 1
H44F H 0.5891 0.8141 0.062 0.471 Uiso 0.5 1 calc R U P B 1
O45 O 0.5671(4) 0.5809(6) 0.0429(3) 0.058(3) Uani 1 1 d . . . C 1
C46A C 0.5599(12) 0.5128(14) 0.0326(10) 0.053(7) Uani 0.5 1 d . . P C 1
H46A H 0.5621 0.4866 0.0593 0.079 Uiso 0.5 1 calc R U P C 1
H46B H 0.5861 0.4963 0.0228 0.079 Uiso 0.5 1 calc R U P C 1
H46C H 0.5264 0.5059 0.0083 0.079 Uiso 0.5 1 calc R U P C 1
O51 O 0.2698(3) 0.6231(6) 0.0221(3) 0.058(3) Uani 1 1 d . . . D 1
C52A C 0.2657(13) 0.688(2) -0.0030(12) 0.084(10) Uani 0.5 1 d . U P D 1
H52A H 0.2621 0.7269 0.0147 0.126 Uiso 0.5 1 calc R U P D 1
H52B H 0.2359 0.6852 -0.0317 0.126 Uiso 0.5 1 calc R U P D 1
H52C H 0.2962 0.6937 -0.009 0.126 Uiso 0.5 1 calc R U P D 1
O53 O 0.2221(3) 0.6914(5) 0.0729(3) 0.047(2) Uani 1 1 d . . . E 1
C54 C 0.2170(6) 0.7510(9) 0.0981(5) 0.066(4) Uani 1 1 d . . . E 1
H54A H 0.1834 0.7718 0.0823 0.1 Uiso 0.5 1 calc R U P E 1
H54B H 0.2208 0.7362 0.1282 0.1 Uiso 0.5 1 calc R U P E 1
H54C H 0.2431 0.7853 0.1006 0.1 Uiso 0.5 1 calc R U P E 1
H54D H 0.2482 0.7571 0.1251 0.1 Uiso 0.5 1 calc R U P E 1
H54E H 0.2107 0.7927 0.0792 0.1 Uiso 0.5 1 calc R U P E 1
H54F H 0.1884 0.7436 0.1068 0.1 Uiso 0.5 1 calc R U P E 1
O55 O 0.2379(4) 0.5416(5) 0.0796(3) 0.056(2) Uani 1 1 d D . . F 1
C56A C 0.2540(8) 0.4830(12) 0.1103(7) 0.104(7) Uani 1 1 d . U . F 1
H56A H 0.2733 0.4505 0.1 0.156 Uiso 1 1 calc R U . F 1
H56B H 0.2242 0.4595 0.1111 0.156 Uiso 1 1 calc R U . F 1
H56C H 0.2755 0.4996 0.1406 0.156 Uiso 1 1 calc R U . F 1
O61 O 0.6219(3) 0.9512(5) 0.1775(3) 0.056(2) Uani 1 1 d . . . G 1
C62 C 0.6102(6) 0.9112(10) 0.1375(5) 0.073(5) Uani 1 1 d . . . G 1
H62A H 0.6369 0.8766 0.1424 0.11 Uiso 1 1 calc R U . G 1
H62B H 0.608 0.942 0.1127 0.11 Uiso 1 1 calc R U . G 1
H62C H 0.5777 0.8875 0.13 0.11 Uiso 1 1 calc R U . G 1
O63 O 0.6774(3) 0.9535(5) 0.2754(3) 0.059(3) Uani 1 1 d . . . H 1
C64 C 0.7133(5) 0.9179(9) 0.3128(5) 0.066(4) Uani 1 1 d . . . H 1
H64A H 0.7062 0.9267 0.3395 0.099 Uiso 1 1 calc R U . H 1
H64B H 0.7474 0.9345 0.3182 0.099 Uiso 1 1 calc R U . H 1
H64C H 0.7111 0.8679 0.3065 0.099 Uiso 1 1 calc R U . H 1
O65 O 0.5834(3) 1.0218(5) 0.2354(3) 0.058(2) Uani 1 1 d . . . I 1
C66 C 0.5347(6) 1.0494(10) 0.2073(6) 0.080(5) Uani 1 1 d . . . I 1
H66A H 0.5279 1.0402 0.1756 0.121 Uiso 1 1 calc R U . I 1
H66B H 0.5345 1.0997 0.2121 0.121 Uiso 1 1 calc R U . I 1
H66C H 0.5085 1.0273 0.215 0.121 Uiso 1 1 calc R U . I 1
O71 O 0.7042(3) 0.3779(5) 0.2923(3) 0.046(2) Uani 1 1 d . . . J 1
C72 C 0.7474(5) 0.4002(8) 0.2876(5) 0.056(4) Uani 1 1 d . . . J 1
H72A H 0.7398 0.4078 0.2556 0.084 Uiso 1 1 calc R U . J 1
H72B H 0.7739 0.3648 0.2997 0.084 Uiso 1 1 calc R U . J 1
H72C H 0.7591 0.4438 0.3042 0.084 Uiso 1 1 calc R U . J 1
O73 O 0.6532(3) 0.3631(5) 0.1939(3) 0.047(2) Uani 1 1 d . . . K 1
C74 C 0.6354(6) 0.3880(11) 0.1500(5) 0.077(6) Uani 1 1 d . . . K 1
H74A H 0.6014 0.3696 0.1328 0.116 Uiso 1 1 calc R U . K 1
H74B H 0.6582 0.3731 0.1359 0.116 Uiso 1 1 calc R U . K 1
H74C H 0.6341 0.4389 0.1504 0.116 Uiso 1 1 calc R U . K 1
O75 O 0.6177(4) 0.2843(5) 0.2500(3) 0.059(3) Uani 1 1 d . . . L 1
C76A C 0.6457(10) 0.2360(14) 0.2807(9) 0.137(9) Uani 1 1 d . U . L 1
H76A H 0.6294 0.1904 0.2726 0.205 Uiso 0.25 1 calc R U P L 1
H76B H 0.6799 0.2337 0.281 0.205 Uiso 0.25 1 calc R U P L 1
H76C H 0.648 0.249 0.3108 0.205 Uiso 0.25 1 calc R U P L 1
H76D H 0.6755 0.2584 0.3036 0.205 Uiso 0.25 1 calc R U P L 1
H76E H 0.625 0.215 0.2952 0.205 Uiso 0.25 1 calc R U P L 1
H76F H 0.6568 0.1997 0.2654 0.205 Uiso 0.25 1 calc R U P L 1
C42B C 0.4164(14) 0.6552(19) -0.0114(12) 0.060(10) Uiso 0.5 1 d . . P M 2
C46B C 0.5847(14) 0.514(2) 0.0644(13) 0.077(10) Uiso 0.5 1 d . . P N 2
C52B C 0.3109(14) 0.623(2) 0.0038(12) 0.081(10) Uiso 0.5 1 d . . P O 2
C1 C 0.1548(8) 0.6020(19) 0.1374(11) 0.132(11) Uiso 0.8 1 d D . P . .
O1 O 0.1081(5) 0.5823(7) 0.1405(4) 0.065(3) Uiso 0.8 1 d D . P . .
C2A C 0.400(2) 0.095(3) 0.159(2) 0.13(2) Uiso 0.4 1 d D . P . .
O2A O 0.4288(14) 0.132(2) 0.1386(12) 0.105(11) Uiso 0.4 1 d D . P . .
C2B C 0.3346(9) 0.087(3) 0.1574(13) 0.140(16) Uiso 0.6 1 d D . P . .
O2B O 0.3862(7) 0.0826(11) 0.1876(6) 0.079(5) Uiso 0.6 1 d D . P . .
C3 C 0.2900(15) 0.437(2) -0.1102(12) 0.133(15) Uiso 0.6 1 d D . P . .
O3 O 0.3301(14) 0.414(2) -0.0700(10) 0.175(14) Uiso 0.6 1 d D . P . .
C4A C 0.2888(10) 0.2978(16) 0.0971(8) 0.086(8) Uiso 0.7 1 d D . P . .
O4A O 0.2632(6) 0.3202(8) 0.1248(5) 0.106(4) Uiso 1 1 d D . . . .
C4B C 0.310(2) 0.270(3) 0.1189(17) 0.062(13) Uiso 0.3 1 d . . P . .
C5 C -0.0004(11) 0.6084(17) 0.0815(10) 0.101(9) Uiso 0.7 1 d D . P . .
O5 O 0.0302(11) 0.5663(16) 0.0651(10) 0.165(11) Uiso 0.7 1 d D . P . .
C6 C 0.2252(15) 0.456(2) -0.0039(13) 0.121(13) Uiso 0.6 1 d D . P . .
O6A O 0.2533(17) 0.493(2) -0.0249(15) 0.104(14) Uiso 0.3 1 d D . P . .
O6B O 0.1804(17) 0.478(3) 0.0016(17) 0.126(18) Uiso 0.3 1 d D . P . .
O7 O 0.017(3) 0.340(4) 0.001(2) 0.20(3) Uiso 0.4 1 d D . P . .
C7 C -0.012(4) 0.395(5) 0.008(4) 0.25(5) Uiso 0.4 1 d D . P . .
C8 C 0.5437(16) 0.225(3) 0.2738(13) 0.081(17) Uiso 0.3 1 d D . P P 1
O8A O 0.5 0.266(2) 0.25 0.024(10) Uiso 0.2 2 d DS . P P 1
O8B O 0.5182(19) 0.235(3) 0.2261(13) 0.067(14) Uiso 0.2 1 d D . P Q 2
O9 O 0.5936(8) 0.2049(13) 0.1784(7) 0.055(6) Uiso 0.4 1 d D . P . .
C9 C 0.5517(12) 0.228(2) 0.1390(10) 0.067(10) Uiso 0.4 1 d D . P . .
O10 O 0.6492(18) 0.714(3) 0.0258(15) 0.057(12) Uiso 0.2 1 d . . P . .
C10 C 0.657(3) 0.747(4) 0.000(2) 0.050(16) Uiso 0.2 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C18 W1 C17 75.1(6) . .
C18 W1 C14 91.8(7) . .
C17 W1 C14 73.6(4) . .
C18 W1 C16 77.6(8) . .
C17 W1 C16 72.8(6) . .
C14 W1 C16 146.3(5) . .
C18 W1 C11 139.5(6) . .
C17 W1 C11 131.3(4) . .
C14 W1 C11 72.8(4) . .
C16 W1 C11 134.1(6) . .
C18 W1 C12 106.0(7) . .
C17 W1 C12 142.0(4) . .
C14 W1 C12 142.8(4) . .
C16 W1 C12 70.5(6) . .
C11 W1 C12 72.6(4) . .
C18 W1 C15 147.4(5) . .
C17 W1 C15 75.1(4) . .
C14 W1 C15 92.2(4) . .
C16 W1 C15 81.2(7) . .
C11 W1 C15 72.1(4) . .
C12 W1 C15 89.7(4) . .
C18 W1 C13 69.4(6) . .
C17 W1 C13 134.9(4) . .
C14 W1 C13 80.5(4) . .
C16 W1 C13 123.3(6) . .
C11 W1 C13 71.2(4) . .
C12 W1 C13 75.9(4) . .
C15 W1 C13 143.1(4) . .
C21 W2 C24 74.7(4) . .
C21 W2 C22 70.6(4) . .
C24 W2 C22 85.0(4) . .
C21 W2 C26 141.8(4) . .
C24 W2 C26 108.8(5) . .
C22 W2 C26 146.4(4) . .
C21 W2 C23 71.4(4) . .
C24 W2 C23 78.8(4) . .
C22 W2 C23 141.4(4) . .
C26 W2 C23 72.1(4) . .
C21 W2 C25 73.4(4) . .
C24 W2 C25 145.2(4) . .
C22 W2 C25 97.0(4) . .
C26 W2 C25 88.4(5) . .
C23 W2 C25 78.3(4) . .
C21 W2 C27 136.4(4) . .
C24 W2 C27 70.5(5) . .
C22 W2 C27 80.9(6) . .
C26 W2 C27 75.7(6) . .
C23 W2 C27 124.6(6) . .
C25 W2 C27 144.2(5) . .
C21 W2 C28 126.3(4) . .
C24 W2 C28 140.5(4) . .
C22 W2 C28 74.5(4) . .
C26 W2 C28 75.9(5) . .
C23 W2 C28 136.4(4) . .
C25 W2 C28 71.9(4) . .
C27 W2 C28 73.1(5) . .
C37B W3 C36B 75.4(15) . .
C37B W3 C36A 87.3(12) . .
C36B W3 C36A 11.9(14) . .
C37B W3 C37A 17.1(10) . .
C36B W3 C37A 65.3(15) . .
C36A W3 C37A 77.0(12) . .
C37B W3 C31 137.8(9) . .
C36B W3 C31 143.0(13) . .
C36A W3 C31 132.0(8) . .
C37A W3 C31 140.4(9) . .
C37B W3 C38 68.4(10) . .
C36B W3 C38 69.5(13) . .
C36A W3 C38 72.8(8) . .
C37A W3 C38 78.7(8) . .
C31 W3 C38 130.2(4) . .
C37B W3 C34 80.2(10) . .
C36B W3 C34 140.4(13) . .
C36A W3 C34 145.6(8) . .
C37A W3 C34 96.2(9) . .
C31 W3 C34 73.3(4) . .
C38 W3 C34 72.8(5) . .
C37B W3 C32 142.6(9) . .
C36B W3 C32 87.7(13) . .
C36A W3 C32 77.4(9) . .
C37A W3 C32 147.2(9) . .
C31 W3 C32 72.3(4) . .
C38 W3 C32 74.4(4) . .
C34 W3 C32 93.4(4) . .
C37B W3 C33 118.0(10) . .
C36B W3 C33 74.9(13) . .
C36A W3 C33 69.0(8) . .
C37A W3 C33 101.3(8) . .
C31 W3 C33 73.6(4) . .
C38 W3 C33 140.7(5) . .
C34 W3 C33 144.7(4) . .
C32 W3 C33 88.2(4) . .
C37B W3 C35 72.3(9) . .
C36B W3 C35 119.3(13) . .
C36A W3 C35 125.4(8) . .
C37A W3 C35 69.1(9) . .
C31 W3 C35 71.5(4) . .
C38 W3 C35 135.5(4) . .
C34 W3 C35 80.9(4) . .
C32 W3 C35 143.5(4) . .
C33 W3 C35 77.1(4) . .
N21 Co1 N21 177.3(5) 2_655 .
N21 Co1 N11 87.4(3) 2_655 .
N21 Co1 N11 90.8(3) . .
N21 Co1 N11 90.8(3) 2_655 2_655
N21 Co1 N11 87.4(3) . 2_655
N11 Co1 N11 94.2(5) . 2_655
N21 Co1 N31 89.4(3) 2_655 2_655
N21 Co1 N31 92.5(3) . 2_655
N11 Co1 N31 175.6(4) . 2_655
N11 Co1 N31 88.8(4) 2_655 2_655
N21 Co1 N31 92.5(3) 2_655 .
N21 Co1 N31 89.4(3) . .
N11 Co1 N31 88.8(4) . .
N11 Co1 N31 175.6(4) 2_655 .
N31 Co1 N31 88.2(5) 2_655 .
O63 Co2 O65 84.7(4) . .
O63 Co2 N22 91.7(4) . .
O65 Co2 N22 175.0(4) . .
O63 Co2 O61 88.6(4) . .
O65 Co2 O61 85.9(4) . .
N22 Co2 O61 90.5(4) . .
O63 Co2 N12 86.9(4) . 2_655
O65 Co2 N12 91.6(4) . 2_655
N22 Co2 N12 91.7(4) . 2_655
O61 Co2 N12 175.0(4) . 2_655
O63 Co2 N13 176.2(4) . .
O65 Co2 N13 92.4(4) . .
N22 Co2 N13 91.0(4) . .
O61 Co2 N13 88.8(4) . .
N12 Co2 N13 95.6(3) 2_655 .
N35 Fe5 N15 92.2(4) . .
N35 Fe5 O53 174.2(4) . .
N15 Fe5 O53 91.0(4) . .
N35 Fe5 N25 94.6(4) . 2_655
N15 Fe5 N25 90.7(4) . 2_655
O53 Fe5 N25 90.2(3) . 2_655
N35 Fe5 O55 88.5(4) . .
N15 Fe5 O55 178.4(4) . .
O53 Fe5 O55 88.2(4) . .
N25 Fe5 O55 90.6(4) 2_655 .
N35 Fe5 O51 89.2(4) . .
N15 Fe5 O51 93.2(4) . .
O53 Fe5 O51 85.8(4) . .
N25 Fe5 O51 174.4(3) 2_655 .
O55 Fe5 O51 85.4(4) . .
O75 Co3 O71 88.7(4) . .
O75 Co3 N33 90.7(4) . 2_655
O71 Co3 N33 89.4(4) . 2_655
O75 Co3 N32 90.7(4) . .
O71 Co3 N32 179.3(4) . .
N33 Co3 N32 90.8(4) 2_655 .
O75 Co3 N23 172.2(4) . .
O71 Co3 N23 89.1(4) . .
N33 Co3 N23 96.8(4) 2_655 .
N32 Co3 N23 91.5(4) . .
O75 Co3 O73 84.9(4) . .
O71 Co3 O73 88.2(3) . .
N33 Co3 O73 175.0(4) 2_655 .
N32 Co3 O73 91.6(3) . .
N23 Co3 O73 87.6(4) . .
N24 Co4 O41 174.9(4) . .
N24 Co4 O43 91.5(4) . .
O41 Co4 O43 86.8(4) . .
N24 Co4 N14 94.1(4) . .
O41 Co4 N14 90.7(3) . .
O43 Co4 N14 90.5(4) . .
N24 Co4 N34 92.1(4) . .
O41 Co4 N34 89.4(4) . .
O43 Co4 N34 175.8(4) . .
N14 Co4 N34 91.5(4) . .
N24 Co4 O45 88.9(4) . .
O41 Co4 O45 86.1(4) . .
O43 Co4 O45 84.8(4) . .
N14 Co4 O45 174.5(4) . .
N34 Co4 O45 93.0(4) . .
N11 C11 W1 176.8(10) . .
C11 N11 Co1 175.5(8) . .
N12 C12 W1 178.0(12) . .
C12 N12 Co2 175.3(11) . 2_655
N13 C13 W1 178.1(11) . .
C13 N13 Co2 176.9(11) . .
N14 C14 W1 177.0(10) . .
C14 N14 Co4 175.9(10) . .
N15 C15 W1 176.8(10) . .
C15 N15 Fe5 172.1(9) . .
N16 C16 W1 176(2) . .
N17 C17 W1 179.7(12) . .
N18 C18 W1 178(2) . .
N21 C21 W2 176.7(9) . .
C21 N21 Co1 176.6(8) . .
N22 C22 W2 178.8(9) . .
C22 N22 Co2 174.5(10) . .
N23 C23 W2 175.6(10) . .
C23 N23 Co3 176.9(9) . .
N24 C24 W2 176.1(11) . .
C24 N24 Co4 175.1(10) . .
N25 C25 W2 177.3(9) . .
C25 N25 Co5 171.1(9) . 2_655
C25 N25 Fe5 171.1(9) . 2_655
N26 C26 W2 179.0(14) . .
N27A C27 W2 168(2) . .
N27B C27 W2 163(2) . .
N27B N27A C27 80(5) . .
N27A N27B C27 71(5) . .
N28 C28 W2 178.1(11) . .
N31 C31 W3 178.0(9) . .
C31 N31 Co1 178.5(9) . .
N32 C32 W3 177.5(10) . .
C32 N32 Co3 172.1(10) . .
N33 C33 W3 177.9(10) . .
C33 N33 Fe3 173.2(9) . 2_655
C33 N33 Co3 173.2(9) . 2_655
N34 C34 W3 177.2(11) . .
C34 N34 Co4 172.8(9) . .
N35 C35 W3 177.8(10) . .
C35 N35 Fe5 178.7(11) . .
N36B C36A W3 149(3) . .
N36A C36A W3 177(2) . .
N36B N36A C36A 69(5) . .
N36B N36A C36B 53(5) . .
N36B C36B W3 168(4) . .
N36A C36B W3 150(3) . .
N36A N36B C36B 99(6) . .
N36A N36B C36A 79(5) . .
C37B C37A N37A 99(5) . .
C37B C37A N37B 56(4) . .
C37B C37A W3 72(4) . .
N37A C37A W3 170(3) . .
N37B C37A W3 128(4) . .
N37B N37A C37A 81(3) . .
N37B N37A C37B 55(3) . .
C37A C37B N37B 97(6) . .
C37A C37B N37A 55(4) . .
C37A C37B W3 91(4) . .
N37B C37B W3 171(4) . .
N37A C37B W3 146(3) . .
N37A N37B C37B 83(4) . .
N37A N37B C37A 56(3) . .
N38 C38 W3 179.0(13) . .
C42A O41 Co4 130.3(10) . .
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 129(3) . .
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 132.0(13) . .
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 119.2(17) . .
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 125.3(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 119.0(10) . .
O55 C56A H56A 109.5 . .
O55 C56A H56B 109.5 . .
H56A C56A H56B 109.5 . .
O55 C56A H56C 109.5 . .
H56A C56A H56C 109.5 . .
H56B C56A H56C 109.5 . .
C62 O61 Co2 123.7(9) . .
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 127.1(8) . .
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(10) . .
O65 C66 H66A 109.5 . .
O65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
O65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
C72 O71 Co3 126.7(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 Co3 128.1(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 Co3 130.8(13) . .
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 . .
O2B C2A O2A 154(6) . .
O2B C2A C2B 49(2) . .
O2A C2A C2B 142(5) . .
C2A O2B C2B 92(4) . .
C4B C4A O4A 93(4) . .
C4A C4B O4A 56(3) . .
O6B C6 O6A 128(5) . .
C8 O8A C8 113(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 C18 2.102(17) .
W1 C17 2.134(12) .
W1 C14 2.140(11) .
W1 C16 2.146(16) .
W1 C11 2.169(10) .
W1 C12 2.174(12) .
W1 C15 2.175(13) .
W1 C13 2.175(9) .
W2 C21 2.122(10) .
W2 C24 2.135(14) .
W2 C22 2.149(12) .
W2 C26 2.151(12) .
W2 C23 2.153(12) .
W2 C25 2.161(11) .
W2 C27 2.164(13) .
W2 C28 2.180(10) .
W3 C37B 2.03(3) .
W3 C36B 2.08(5) .
W3 C36A 2.13(3) .
W3 C37A 2.14(3) .
W3 C31 2.159(11) .
W3 C38 2.165(13) .
W3 C34 2.166(12) .
W3 C32 2.186(9) .
W3 C33 2.187(11) .
W3 C35 2.189(13) .
Co1 N21 2.053(9) 2_655
Co1 N21 2.053(9) .
Co1 N11 2.074(9) .
Co1 N11 2.074(9) 2_655
Co1 N31 2.076(10) 2_655
Co1 N31 2.076(10) .
Co2 O63 2.078(9) .
Co2 O65 2.102(9) .
Co2 N22 2.109(12) .
Co2 O61 2.111(9) .
Co2 N12 2.117(10) 2_655
Co2 N13 2.122(10) .
Fe5 N35 2.074(10) .
Fe5 N15 2.077(10) .
Fe5 O53 2.082(8) .
Fe5 N25 2.088(9) 2_655
Fe5 O55 2.103(9) .
Fe5 O51 2.105(9) .
Co3 O75 2.096(10) .
Co3 O71 2.097(7) .
Co3 N33 2.112(8) 2_655
Co3 N32 2.112(10) .
Co3 N23 2.114(11) .
Co3 O73 2.129(8) .
Co4 N24 2.076(10) .
Co4 O41 2.081(8) .
Co4 O43 2.096(9) .
Co4 N14 2.102(11) .
Co4 N34 2.111(11) .
Co4 O45 2.124(9) .
C11 N11 1.135(13) .
C12 N12 1.122(15) .
N12 Co2 2.117(10) 2_655
C13 N13 1.080(13) .
C14 N14 1.149(14) .
C15 N15 1.163(15) .
C16 N16 1.16(2) .
C17 N17 1.159(15) .
C18 N18 1.17(2) .
C21 N21 1.183(13) .
C22 N22 1.138(15) .
C23 N23 1.148(15) .
C24 N24 1.186(16) .
C25 N25 1.151(14) .
N25 Co5 2.088(9) 2_655
N25 Fe5 2.088(9) 2_655
C26 N26 1.128(15) .
C27 N27A 1.15(2) .
C27 N27B 1.19(4) .
N27A N27B 0.58(4) .
C28 N28 1.132(14) .
C31 N31 1.134(13) .
C32 N32 1.114(13) .
C33 N33 1.118(13) .
N33 Fe3 2.112(8) 2_655
N33 Co3 2.112(8) 2_655
C34 N34 1.147(15) .
C35 N35 1.134(15) .
C36A N36B 1.15(5) .
C36A N36A 1.21(4) .
N36A N36B 0.66(4) .
N36A C36B 1.38(5) .
C36B N36B 1.11(6) .
C37A C37B 0.63(4) .
C37A N37A 1.15(3) .
C37A N37B 1.37(5) .
N37A N37B 0.95(6) .
N37A C37B 1.39(4) .
C37B N37B 1.15(4) .
C38 N38 1.150(16) .
O41 C42A 1.35(2) .
C42A H42A 0.98 .
C42A H42B 0.98 .
C42A H42C 0.98 .
O43 C44 1.19(5) .
C44 H44A 0.98 .
C44 H44B 0.98 .
C44 H44C 0.98 .
C44 H44D 0.98 .
C44 H44E 0.98 .
C44 H44F 0.98 .
O45 C46A 1.35(3) .
C46A H46A 0.98 .
C46A H46B 0.98 .
C46A H46C 0.98 .
O51 C52A 1.46(4) .
C52A H52A 0.98 .
C52A H52B 0.98 .
C52A H52C 0.98 .
O53 C54 1.448(17) .
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 1.45(2) .
C56A H56A 0.98 .
C56A H56B 0.98 .
C56A H56C 0.98 .
O61 C62 1.426(18) .
C62 H62A 0.98 .
C62 H62B 0.98 .
C62 H62C 0.98 .
O63 C64 1.415(17) .
C64 H64A 0.98 .
C64 H64B 0.98 .
C64 H64C 0.98 .
O65 C66 1.433(16) .
C66 H66A 0.98 .
C66 H66B 0.98 .
C66 H66C 0.98 .
O71 C72 1.378(15) .
C72 H72A 0.98 .
C72 H72B 0.98 .
C72 H72C 0.98 .
O73 C74 1.388(15) .
C74 H74A 0.98 .
C74 H74B 0.98 .
C74 H74C 0.98 .
O75 C76A 1.37(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 1.438(10) .
C2A O2B 1.17(5) .
C2A O2A 1.440(10) .
C2B O2B 1.418(10) .
C3 O3 1.423(10) .
C4A C4B 0.90(5) .
C4A O4A 1.435(10) .
C5 O5 1.445(10) .
C6 O6B 1.430(10) .
C6 O6A 1.432(10) .
O7 C7 1.430(10) .
C8 O8A 1.421(10) .
O8A C8 1.421(10) 2_655
O9 C9 1.429(10) .
O10 C10 1.14(8) .
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
N36B C36A N36A C36B 25(10)
C36A N36A C36B N36B -150(12)
N36B N36A C36B W3 156(9)
C36A N36A C36B W3 6(5)
C36A N36A N36B C36B 10(4)
C36B N36A N36B C36A -10(4)
W3 C36B N36B N36A -9E1(2)
N36A C36B N36B C36A 26(10)
W3 C36A N36B N36A 175(4)
N36A C36A N36B C36B -154(10)
W3 C36A N36B C36B 21(8)
C37B C37A N37A N37B 8(7)
N37B C37A N37A C37B -8(7)
N37A C37A C37B N37B -7(5)
W3 C37A C37B N37B 176(5)
N37B C37A C37B N37A 7(5)
W3 C37A C37B N37A -177(2)
N37A C37A C37B W3 177(2)
N37B C37A C37B W3 -176(5)
N37B N37A C37B C37A -170(8)
C37A N37A C37B N37B 170(8)
N37B N37A C37B W3 -175(7)
C37A N37A C37B W3 -5(4)
C37A N37A N37B C37B -5(4)
C37B N37A N37B C37A 5(4)
C37A C37B N37B N37A 8(7)
N37A C37B N37B C37A -8(7)
C37B C37A N37B N37A -170(8)
W3 C37A N37B N37A -175(4)
N37A C37A N37B C37B 170(8)
W3 C37A N37B C37B -5(5)
O2A C2A C2B O2B -146(10)
O2A C2A O2B C2B 127(14)
