#------------------------------------------------------------------------------
#$Date: 2019-11-25 08:50:10 +0200 (Mon, 25 Nov 2019) $
#$Revision: 240559 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/99/4129931.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_4129931
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             2015-01-27T18:35:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 113.6100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.7934(7)
_cell_length_b                   19.4036(5)
_cell_length_c                   32.6008(7)
_cell_measurement_reflns_used    79121
_cell_measurement_temperature    250(2)
_cell_measurement_theta_max      27.466
_cell_measurement_theta_min      3.089
_cell_measurement_wavelength     0.71075
_cell_volume                     16689.3(7)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      250(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            79121
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         3.089
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.04
_exptl_absorpt_correction_T_max  0.668
_exptl_absorpt_correction_T_min  0.586
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.571
_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         4.025
_refine_diff_density_min         -7.924
_refine_diff_density_rms         0.341
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     856
_refine_ls_number_reflns         19041
_refine_ls_number_restraints     117
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1500P)²+103.6563P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1879
_refine_ls_wR_factor_ref         0.2547
_reflns_Friedel_coverage         0
_reflns_number_gt                13774
_reflns_number_total             19041
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja5b11924_si_002.cif
_cod_data_source_block           Co8Fe1W6_HT
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4129931
_shelx_estimated_absorpt_t_min   0.499
_shelx_estimated_absorpt_t_max   0.689
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 0.42114(2) 0.83792(2) 0.11822(2) 0.03045(14) Uani 1 1 d . . . . .
W2 W 0.67787(2) 0.66248(2) 0.23344(2) 0.02670(14) Uani 1 1 d . . . . .
W3 W 0.43927(2) 0.45169(2) 0.12524(2) 0.02905(14) Uani 1 1 d . . . . .
Co1 Co 0.5 0.65097(10) 0.25 0.0240(4) Uani 1 2 d S T P . .
Co2 Co 0.60614(6) 0.91932(8) 0.23448(5) 0.0332(4) Uani 1 1 d . . . . .
Fe5 Fe 0.28577(6) 0.63241(9) 0.09253(5) 0.0343(4) Uani 0.25 1 d . . P . .
Co5 Co 0.28577(6) 0.63241(9) 0.09253(5) 0.0343(4) Uani 0.75 1 d . . P . .
Co3 Co 0.62867(6) 0.39616(8) 0.24571(5) 0.0303(3) Uani 0.75 1 d . . P . .
Fe3 Fe 0.62867(6) 0.39616(8) 0.24571(5) 0.0303(3) Uani 0.25 1 d . . P . .
Co4 Co 0.52818(7) 0.65335(9) 0.06808(5) 0.0356(4) Uani 1 1 d . . . . .
C11 C 0.4522(3) 0.7618(6) 0.1701(3) 0.025(2) Uani 1 1 d . . . . .
N11 N 0.4714(3) 0.7239(5) 0.1987(3) 0.030(2) Uani 1 1 d . . . . .
C12 C 0.4087(5) 0.8743(7) 0.1760(4) 0.041(3) Uani 1 1 d . . . . .
N12 N 0.4042(4) 0.8905(6) 0.2074(4) 0.046(3) Uani 1 1 d . . . . .
C13 C 0.4962(4) 0.8714(6) 0.1642(4) 0.031(2) Uani 1 1 d . U . . .
N13 N 0.5331(4) 0.8906(6) 0.1887(4) 0.045(3) Uani 1 1 d . . . . .
C14 C 0.4660(4) 0.7695(7) 0.0966(3) 0.032(2) Uani 1 1 d . . . . .
N14 N 0.4890(4) 0.7315(6) 0.0855(3) 0.041(2) Uani 1 1 d . . . . .
C15 C 0.3632(5) 0.7613(7) 0.1084(4) 0.042(3) Uani 1 1 d . . . . .
N15 N 0.3317(4) 0.7196(6) 0.1016(3) 0.042(3) Uani 1 1 d . . . . .
C16 C 0.3573(8) 0.9051(10) 0.0964(6) 0.074(5) Uani 1 1 d . U . . .
N16 N 0.3237(10) 0.9434(13) 0.0859(7) 0.141(9) Uani 1 1 d . U . . .
C17 C 0.3809(5) 0.8268(7) 0.0460(5) 0.045(3) Uani 1 1 d . . . . .
N17 N 0.3609(5) 0.8202(7) 0.0080(4) 0.054(3) Uani 1 1 d . . . . .
C18 C 0.4476(8) 0.9202(11) 0.0893(6) 0.079(5) Uani 1 1 d . U . . .
N18 N 0.4642(9) 0.9620(11) 0.0739(7) 0.128(8) Uani 1 1 d . U . . .
C21 C 0.6096(4) 0.6584(5) 0.2431(3) 0.025(2) Uani 1 1 d . U . . .
N21 N 0.5713(3) 0.6553(5) 0.2464(3) 0.031(2) Uani 1 1 d . . . . .
C22 C 0.6498(4) 0.7665(6) 0.2304(4) 0.033(3) Uani 1 1 d . . . . .
N22 N 0.6341(5) 0.8213(6) 0.2304(4) 0.044(3) Uani 1 1 d . . . . .
C23 C 0.6570(4) 0.5562(6) 0.2343(4) 0.030(2) Uani 1 1 d . . . . .
N23 N 0.6462(4) 0.4993(5) 0.2363(3) 0.036(2) Uani 1 1 d . . . . .
C24 C 0.6219(4) 0.6521(6) 0.1687(4) 0.029(2) Uani 1 1 d . U . . .
N24 N 0.5867(4) 0.6490(6) 0.1319(3) 0.040(3) Uani 1 1 d . . . . .
C25 C 0.6981(4) 0.6454(6) 0.3041(4) 0.033(3) Uani 1 1 d . . . . .
N25 N 0.7054(4) 0.6374(6) 0.3404(3) 0.042(3) Uani 1 1 d . . . . .
C26 C 0.7406(6) 0.5985(8) 0.2374(6) 0.055(4) Uani 1 1 d . . . . .
N26 N 0.7743(5) 0.5641(7) 0.2400(6) 0.074(5) Uani 1 1 d . . . . .
C27 C 0.7033(6) 0.7074(8) 0.1860(5) 0.052(4) Uani 1 1 d . . . . .
N27A N 0.7165(13) 0.725(2) 0.1576(11) 0.044(7) Uani 0.5 1 d . U P . .
N27B N 0.715(3) 0.739(3) 0.165(2) 0.10(2) Uiso 0.5 1 d . . P . .
C28 C 0.7457(4) 0.7263(6) 0.2718(4) 0.034(2) Uani 1 1 d . . . . .
N28 N 0.7783(4) 0.7590(7) 0.2899(4) 0.050(3) Uani 1 1 d . . . . .
C31 C 0.4655(3) 0.5315(6) 0.1755(3) 0.025(2) Uani 1 1 d . . . . .
N31 N 0.4773(3) 0.5739(5) 0.2014(3) 0.030(2) Uani 1 1 d . . . . .
C32 C 0.5152(4) 0.4223(6) 0.1745(3) 0.028(2) Uani 1 1 d . U . . .
N32 N 0.5521(4) 0.4094(6) 0.1980(3) 0.038(2) Uani 1 1 d . . . . .
C33 C 0.4082(5) 0.4269(6) 0.1749(4) 0.037(3) Uani 1 1 d . . . . .
N33 N 0.3932(4) 0.4154(6) 0.2008(3) 0.041(2) Uani 1 1 d . . . . .
C34 C 0.4698(4) 0.5331(7) 0.0972(4) 0.036(3) Uani 1 1 d . . . . .
N34 N 0.4871(4) 0.5752(6) 0.0836(3) 0.042(2) Uani 1 1 d . . . . .
C35 C 0.3777(5) 0.5263(8) 0.1107(4) 0.042(3) Uani 1 1 d . . . . .
N35 N 0.3465(5) 0.5657(7) 0.1051(4) 0.049(3) Uani 1 1 d . . . . .
C36A C 0.4337(12) 0.3437(15) 0.1306(11) 0.039(7) Uani 0.6 1 d . U P . .
N36A N 0.4321(12) 0.2801(17) 0.1337(10) 0.072(9) Uani 0.6 1 d . U P . .
C36B C 0.4221(18) 0.341(3) 0.1194(16) 0.039(12) Uiso 0.4 1 d . . P . .
N36B N 0.4155(15) 0.286(2) 0.1199(14) 0.057(11) Uiso 0.4 1 d . . P . .
C37A C 0.3754(14) 0.4227(19) 0.0642(10) 0.069(8) Uani 0.6 1 d . U P . .
N37A N 0.3459(11) 0.4127(16) 0.0314(10) 0.075(7) Uani 0.6 1 d . U P . .
C37B C 0.3900(12) 0.4434(17) 0.0611(10) 0.027(6) Uiso 0.4 1 d . . P . .
N37B N 0.3548(18) 0.438(3) 0.0192(15) 0.077(13) Uiso 0.4 1 d D . P . .
C38 C 0.4761(5) 0.4041(7) 0.0863(4) 0.042(3) Uani 1 1 d . . . . .
N38 N 0.4960(6) 0.3789(7) 0.0657(4) 0.067(4) Uani 1 1 d . . . . .
O41 O 0.4753(4) 0.6547(6) 0.0023(3) 0.055(3) Uani 1 1 d . . . A 1
C42A C 0.4282(11) 0.6817(18) -0.0160(9) 0.041(7) Uani 0.5 1 d . U P A 1
H42A H 0.4074 0.6613 -0.002 0.062 Uiso 1 1 calc R U . A 1
H42B H 0.4132 0.6721 -0.0478 0.062 Uiso 1 1 calc R U . A 1
H42C H 0.43 0.7312 -0.0113 0.062 Uiso 1 1 calc R U . A 1
O43 O 0.5669(4) 0.7275(6) 0.0476(4) 0.063(3) Uani 1 1 d . . . B 1
C44 C 0.5916(16) 0.782(2) 0.0726(13) 0.206(18) Uani 1 1 d . U . B 1
H44A H 0.6066 0.8094 0.0561 0.308 Uiso 0.5 1 calc R U P B 1
H44B H 0.5678 0.8106 0.0794 0.308 Uiso 0.5 1 calc R U P B 1
H44C H 0.618 0.7661 0.1003 0.308 Uiso 0.5 1 calc R U P B 1
H44D H 0.5883 0.7813 0.1011 0.308 Uiso 0.5 1 calc R U P B 1
H44E H 0.6272 0.7802 0.0778 0.308 Uiso 0.5 1 calc R U P B 1
H44F H 0.5769 0.8246 0.0569 0.308 Uiso 0.5 1 calc R U P B 1
O45 O 0.5685(4) 0.5827(6) 0.0451(3) 0.058(3) Uani 1 1 d . . . C 1
C46A C 0.5636(16) 0.5123(16) 0.0368(14) 0.067(10) Uani 0.5 1 d . . P C 1
H46A H 0.554 0.4899 0.0589 0.101 Uiso 0.5 1 calc R U P C 1
H46B H 0.5957 0.4937 0.0387 0.101 Uiso 0.5 1 calc R U P C 1
H46C H 0.5377 0.5041 0.0071 0.101 Uiso 0.5 1 calc R U P C 1
O51 O 0.2692(4) 0.6249(7) 0.0236(3) 0.064(3) Uani 1 1 d . . . D 1
C52A C 0.2679(17) 0.680(2) -0.0042(11) 0.088(14) Uani 0.5 1 d . . P D 1
H52A H 0.2606 0.7219 0.008 0.132 Uiso 0.5 1 calc R U P D 1
H52B H 0.2416 0.6715 -0.0338 0.132 Uiso 0.5 1 calc R U P D 1
H52C H 0.3004 0.6835 -0.0063 0.132 Uiso 0.5 1 calc R U P D 1
O53 O 0.2208(4) 0.6952(5) 0.0733(3) 0.050(2) Uani 1 1 d . . . E 1
C54 C 0.2148(7) 0.7512(9) 0.0978(5) 0.064(4) Uani 1 1 d . . . E 1
H54A H 0.1816 0.7716 0.0819 0.096 Uiso 0.5 1 calc R U P E 1
H54B H 0.2177 0.7354 0.127 0.096 Uiso 0.5 1 calc R U P E 1
H54C H 0.2408 0.7852 0.1015 0.096 Uiso 0.5 1 calc R U P E 1
H54D H 0.2451 0.7566 0.125 0.096 Uiso 0.5 1 calc R U P E 1
H54E H 0.209 0.7928 0.0799 0.096 Uiso 0.5 1 calc R U P E 1
H54F H 0.186 0.743 0.1054 0.096 Uiso 0.5 1 calc R U P E 1
O55 O 0.2378(3) 0.5471(6) 0.0813(4) 0.060(3) Uani 1 1 d D . . F 1
C56A C 0.2503(10) 0.4870(13) 0.1110(8) 0.109(8) Uani 1 1 d . U . F 1
H56A H 0.2638 0.4507 0.0984 0.164 Uiso 0.5 1 calc R U P F 1
H56B H 0.22 0.4707 0.114 0.164 Uiso 0.5 1 calc R U P F 1
H56C H 0.2754 0.4998 0.1402 0.164 Uiso 0.5 1 calc R U P F 1
O61 O 0.6226(4) 0.9556(6) 0.1802(3) 0.057(3) Uani 1 1 d . . . G 1
C62 C 0.6110(7) 0.9169(12) 0.1406(6) 0.079(6) Uani 1 1 d . . . G 1
H62A H 0.6242 0.8705 0.1483 0.118 Uiso 1 1 calc R U . G 1
H62B H 0.6262 0.9385 0.1222 0.118 Uiso 1 1 calc R U . G 1
H62C H 0.5745 0.915 0.1242 0.118 Uiso 1 1 calc R U . G 1
O63 O 0.6791(3) 0.9547(5) 0.2772(4) 0.055(3) Uani 1 1 d . . . H 1
C64 C 0.7144(6) 0.9203(11) 0.3147(6) 0.074(5) Uani 1 1 d . . . H 1
H64A H 0.7162 0.9431 0.3418 0.112 Uiso 1 1 calc R U . H 1
H64B H 0.7475 0.9213 0.3134 0.112 Uiso 1 1 calc R U . H 1
H64C H 0.7038 0.8729 0.3147 0.112 Uiso 1 1 calc R U . H 1
O65 O 0.5825(4) 1.0202(5) 0.2381(4) 0.063(3) Uani 1 1 d . . . I 1
C66 C 0.5357(8) 1.0514(13) 0.2073(9) 0.110(9) Uani 1 1 d . . . I 1
H66A H 0.5324 1.0443 0.1768 0.166 Uiso 1 1 calc R U . I 1
H66B H 0.5363 1.1004 0.2134 0.166 Uiso 1 1 calc R U . I 1
H66C H 0.5072 1.0303 0.2112 0.166 Uiso 1 1 calc R U . I 1
O71 O 0.7048(3) 0.3818(5) 0.2923(3) 0.050(2) Uani 1 1 d . . . J 1
C72 C 0.7488(5) 0.4043(10) 0.2879(5) 0.064(5) Uani 1 1 d . . . J 1
H72A H 0.7402 0.4208 0.2576 0.096 Uiso 1 1 calc R U . J 1
H72B H 0.7725 0.3662 0.294 0.096 Uiso 1 1 calc R U . J 1
H72C H 0.7643 0.4413 0.3089 0.096 Uiso 1 1 calc R U . J 1
O73 O 0.6528(4) 0.3660(5) 0.1947(3) 0.050(2) Uani 1 1 d . . . K 1
C74 C 0.6361(8) 0.3923(13) 0.1510(6) 0.091(7) Uani 1 1 d . . . K 1
H74A H 0.6047 0.3698 0.1321 0.136 Uiso 1 1 calc R U . K 1
H74B H 0.6617 0.3838 0.1392 0.136 Uiso 1 1 calc R U . K 1
H74C H 0.6304 0.4415 0.1514 0.136 Uiso 1 1 calc R U . K 1
O75 O 0.6157(4) 0.2904(5) 0.2502(4) 0.060(3) Uani 1 1 d . . . L 1
C76A C 0.6447(16) 0.241(2) 0.2809(14) 0.194(16) Uani 1 1 d . U . L 1
H76A H 0.6277 0.1963 0.2733 0.291 Uiso 0.25 1 calc R U P L 1
H76B H 0.6778 0.2371 0.2798 0.291 Uiso 0.25 1 calc R U P L 1
H76C H 0.6487 0.2537 0.3108 0.291 Uiso 0.25 1 calc R U P L 1
H76D H 0.6751 0.2618 0.3027 0.291 Uiso 0.25 1 calc R U P L 1
H76E H 0.625 0.2209 0.2962 0.291 Uiso 0.25 1 calc R U P L 1
H76F H 0.6541 0.2044 0.2651 0.291 Uiso 0.25 1 calc R U P L 1
C42B C 0.420(3) 0.654(3) -0.014(2) 0.10(2) Uiso 0.5 1 d . . P M 2
C46B C 0.585(3) 0.520(4) 0.066(2) 0.13(2) Uiso 0.5 1 d . . P N 2
C52B C 0.309(2) 0.628(3) 0.0055(17) 0.104(15) Uiso 0.5 1 d . . P O 2
C1 C 0.1557(10) 0.606(2) 0.1396(12) 0.132(13) Uiso 0.8 1 d D . P . .
O1 O 0.1112(6) 0.5847(9) 0.1453(5) 0.073(4) Uiso 0.8 1 d D . P . .
C2A C 0.393(5) 0.108(10) 0.135(7) 0.39(11) Uiso 0.4 1 d D . P . .
O2A O 0.4380(17) 0.144(2) 0.1400(14) 0.103(12) Uiso 0.4 1 d D . P . .
C2B C 0.3355(12) 0.087(3) 0.1596(17) 0.16(2) Uiso 0.6 1 d D . P . .
O2B O 0.3880(10) 0.0888(14) 0.1884(8) 0.098(7) Uiso 0.6 1 d D . P . .
C4A C 0.277(2) 0.305(4) 0.0902(15) 0.16(2) Uiso 0.6 1 d D . P . .
O4 O 0.2639(7) 0.3234(10) 0.1269(6) 0.112(5) Uiso 1 1 d D . . . .
C4B C 0.2980(16) 0.300(3) 0.1077(15) 0.065(11) Uiso 0.4 1 d D . P . .
C5 C 0.004(3) 0.609(4) 0.082(3) 0.30(4) Uiso 0.7 1 d D . P . .
O5 O 0.0314(12) 0.5638(17) 0.0651(10) 0.142(10) Uiso 0.7 1 d D . P . .
C6 C 0.184(2) 0.483(4) 0.005(2) 0.21(3) Uiso 0.6 1 d D . P . .
O6A O 0.228(2) 0.478(4) -0.004(2) 0.15(2) Uiso 0.3 1 d D . P . .
O6B O 0.1463(11) 0.508(3) 0.0202(16) 0.14(2) Uiso 0.3 1 d D . P . .
O7 O -0.001(4) 0.356(4) -0.013(4) 0.23(5) Uiso 0.3 1 d D . P . .
C7 C -0.032(3) 0.416(4) -0.026(3) 0.09(2) Uiso 0.3 1 d D . P . .
C8 C 0.5494(17) 0.235(4) 0.276(2) 0.11(3) Uiso 0.3 1 d D . P P 1
O8A O 0.5 0.261(4) 0.25 0.051(16) Uiso 0.2 2 d DS . P P 1
O8B O 0.515(4) 0.236(6) 0.230(2) 0.15(4) Uiso 0.2 1 d D . P Q 2
O9 O 0.5896(11) 0.2124(16) 0.1773(9) 0.094(8) Uiso 0.5 1 d D . P . .
C9 C 0.5482(14) 0.231(2) 0.1367(11) 0.094(13) Uiso 0.5 1 d D . P . .
C3 C 0.2870(17) 0.429(3) -0.1024(15) 0.129(16) Uiso 0.6 1 d D . P R 1
O3 O 0.3305(14) 0.399(2) -0.0680(13) 0.163(14) Uiso 0.6 1 d D . P R 1
C10 C 0.654(3) 0.754(3) -0.008(2) 0.046(15) Uiso 0.2 1 d D . P S 2
O10 O 0.645(3) 0.703(4) 0.019(2) 0.11(2) Uiso 0.2 1 d D . P S 2
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
C16 W1 C18 78.9(8) . .
C16 W1 C11 135.6(6) . .
C18 W1 C11 138.4(6) . .
C16 W1 C14 144.7(5) . .
C18 W1 C14 87.1(7) . .
C11 W1 C14 73.7(4) . .
C16 W1 C15 82.0(7) . .
C18 W1 C15 146.8(6) . .
C11 W1 C15 72.4(4) . .
C14 W1 C15 93.1(5) . .
C16 W1 C12 70.8(6) . .
C18 W1 C12 110.5(7) . .
C11 W1 C12 72.7(5) . .
C14 W1 C12 144.2(5) . .
C15 W1 C12 88.1(5) . .
C16 W1 C13 122.2(7) . .
C18 W1 C13 69.6(6) . .
C11 W1 C13 71.2(4) . .
C14 W1 C13 81.4(4) . .
C15 W1 C13 143.3(4) . .
C12 W1 C13 76.6(5) . .
C16 W1 C17 71.7(6) . .
C18 W1 C17 74.1(6) . .
C11 W1 C17 130.9(5) . .
C14 W1 C17 73.4(5) . .
C15 W1 C17 74.1(5) . .
C12 W1 C17 140.3(5) . .
C13 W1 C17 136.4(5) . .
C24 W2 C21 76.1(4) . .
C24 W2 C27 70.1(5) . .
C21 W2 C27 136.9(5) . .
C24 W2 C23 79.3(4) . .
C21 W2 C23 71.4(4) . .
C27 W2 C23 125.3(5) . .
C24 W2 C26 107.1(5) . .
C21 W2 C26 141.1(5) . .
C27 W2 C26 75.9(6) . .
C23 W2 C26 71.3(5) . .
C24 W2 C22 85.5(4) . .
C21 W2 C22 71.9(4) . .
C27 W2 C22 79.4(6) . .
C23 W2 C22 142.6(4) . .
C26 W2 C22 146.1(5) . .
C24 W2 C25 146.2(4) . .
C21 W2 C25 72.9(4) . .
C27 W2 C25 143.7(5) . .
C23 W2 C25 78.3(4) . .
C26 W2 C25 89.2(5) . .
C22 W2 C25 97.3(4) . .
C24 W2 C28 140.3(4) . .
C21 W2 C28 126.6(4) . .
C27 W2 C28 72.7(5) . .
C23 W2 C28 135.5(4) . .
C26 W2 C28 76.1(5) . .
C22 W2 C28 74.6(4) . .
C25 W2 C28 71.6(4) . .
C37B W3 C36A 87.8(13) . .
C37B W3 C31 137.2(9) . .
C36A W3 C31 131.6(9) . .
C37B W3 C38 70.3(9) . .
C36A W3 C38 72.3(9) . .
C31 W3 C38 130.3(5) . .
C37B W3 C37A 16.3(11) . .
C36A W3 C37A 75.8(13) . .
C31 W3 C37A 142.2(10) . .
C38 W3 C37A 77.6(10) . .
C37B W3 C34 81.7(10) . .
C36A W3 C34 144.1(9) . .
C31 W3 C34 73.8(4) . .
C38 W3 C34 71.8(5) . .
C37A W3 C34 97.9(10) . .
C37B W3 C35 69.8(9) . .
C36A W3 C35 126.3(9) . .
C31 W3 C35 72.3(4) . .
C38 W3 C35 134.6(5) . .
C37A W3 C35 70.1(10) . .
C34 W3 C35 81.8(5) . .
C37B W3 C36B 77.9(16) . .
C36A W3 C36B 10.1(15) . .
C31 W3 C36B 140.0(13) . .
C38 W3 C36B 71.2(13) . .
C37A W3 C36B 65.7(15) . .
C34 W3 C36B 142.0(13) . .
C35 W3 C36B 119.6(13) . .
C37B W3 C33 115.0(10) . .
C36A W3 C33 69.8(9) . .
C31 W3 C33 73.7(4) . .
C38 W3 C33 141.4(5) . .
C37A W3 C33 100.0(10) . .
C34 W3 C33 145.2(4) . .
C35 W3 C33 76.7(5) . .
C36B W3 C33 72.8(13) . .
C37B W3 C32 144.9(9) . .
C36A W3 C32 76.7(10) . .
C31 W3 C32 71.9(4) . .
C38 W3 C32 74.9(5) . .
C37A W3 C32 145.8(10) . .
C34 W3 C32 92.6(4) . .
C35 W3 C32 144.0(4) . .
C36B W3 C32 86.2(12) . .
C33 W3 C32 89.1(4) . .
N31 Co1 N31 88.3(6) 2_655 .
N31 Co1 N11 88.5(4) 2_655 2_655
N31 Co1 N11 175.2(4) . 2_655
N31 Co1 N11 175.2(4) 2_655 .
N31 Co1 N11 88.5(4) . .
N11 Co1 N11 94.8(5) 2_655 .
N31 Co1 N21 93.1(4) 2_655 .
N31 Co1 N21 90.1(4) . .
N11 Co1 N21 86.4(4) 2_655 .
N11 Co1 N21 90.5(4) . .
N31 Co1 N21 90.1(4) 2_655 2_655
N31 Co1 N21 93.1(4) . 2_655
N11 Co1 N21 90.5(4) 2_655 2_655
N11 Co1 N21 86.4(4) . 2_655
N21 Co1 N21 175.4(6) . 2_655
N22 Co2 O65 176.1(5) . .
N22 Co2 N12 90.7(4) . 2_655
O65 Co2 N12 91.8(5) . 2_655
N22 Co2 N13 90.8(5) . .
O65 Co2 N13 91.8(5) . .
N12 Co2 N13 96.1(4) 2_655 .
N22 Co2 O63 91.8(4) . .
O65 Co2 O63 85.4(4) . .
N12 Co2 O63 87.4(4) 2_655 .
N13 Co2 O63 175.6(4) . .
N22 Co2 O61 91.6(4) . .
O65 Co2 O61 85.6(4) . .
N12 Co2 O61 174.0(4) 2_655 .
N13 Co2 O61 89.5(4) . .
O63 Co2 O61 87.0(4) . .
N35 Fe5 O55 89.2(5) . .
N35 Fe5 N15 92.4(5) . .
O55 Fe5 N15 177.8(4) . .
N35 Fe5 N25 94.7(4) . 2_655
O55 Fe5 N25 90.9(5) . 2_655
N15 Fe5 N25 90.5(4) . 2_655
N35 Fe5 O53 174.1(4) . .
O55 Fe5 O53 87.7(4) . .
N15 Fe5 O53 90.6(4) . .
N25 Fe5 O53 90.4(4) 2_655 .
N35 Fe5 O51 88.9(5) . .
O55 Fe5 O51 84.6(5) . .
N15 Fe5 O51 93.8(4) . .
N25 Fe5 O51 174.3(5) 2_655 .
O53 Fe5 O51 85.8(4) . .
O75 Co3 N33 89.8(4) . 2_655
O75 Co3 N23 173.2(4) . .
N33 Co3 N23 96.9(4) 2_655 .
O75 Co3 O71 89.0(4) . .
N33 Co3 O71 89.7(4) 2_655 .
N23 Co3 O71 89.4(4) . .
O75 Co3 O73 84.7(4) . .
N33 Co3 O73 173.9(4) 2_655 .
N23 Co3 O73 88.6(4) . .
O71 Co3 O73 87.6(4) . .
O75 Co3 N32 90.4(4) . .
N33 Co3 N32 91.1(4) 2_655 .
N23 Co3 N32 91.0(4) . .
O71 Co3 N32 179.1(4) . .
O73 Co3 N32 91.6(4) . .
O41 Co4 O43 85.7(4) . .
O41 Co4 N24 174.4(4) . .
O43 Co4 N24 91.5(4) . .
O41 Co4 N14 91.1(4) . .
O43 Co4 N14 90.2(5) . .
N24 Co4 N14 93.8(4) . .
O41 Co4 N34 90.4(4) . .
O43 Co4 N34 175.4(4) . .
N24 Co4 N34 92.2(4) . .
N14 Co4 N34 92.4(4) . .
O41 Co4 O45 85.5(4) . .
O43 Co4 O45 83.9(5) . .
N24 Co4 O45 89.3(4) . .
N14 Co4 O45 173.3(4) . .
N34 Co4 O45 93.4(4) . .
N11 C11 W1 175.6(9) . .
C11 N11 Co1 174.8(9) . .
N12 C12 W1 176.1(13) . .
C12 N12 Co2 178.5(13) . 2_655
N13 C13 W1 176.1(12) . .
C13 N13 Co2 175.1(12) . .
N14 C14 W1 177.9(11) . .
C14 N14 Co4 173.8(11) . .
N15 C15 W1 177.8(10) . .
C15 N15 Fe5 169.8(11) . .
N16 C16 W1 177(2) . .
N17 C17 W1 178.2(13) . .
N18 C18 W1 176(2) . .
N21 C21 W2 176.9(9) . .
C21 N21 Co1 178.0(9) . .
N22 C22 W2 176.9(10) . .
C22 N22 Co2 176.3(10) . .
N23 C23 W2 177.6(10) . .
C23 N23 Co3 175.4(10) . .
N24 C24 W2 175.0(9) . .
C24 N24 Co4 174.6(10) . .
N25 C25 W2 175.3(11) . .
C25 N25 Co5 173.6(12) . 2_655
C25 N25 Fe5 173.6(12) . 2_655
N26 C26 W2 179.2(16) . .
N27B C27 W2 169(4) . .
N27A C27 W2 172(2) . .
N28 C28 W2 178.1(12) . .
N31 C31 W3 177.3(8) . .
C31 N31 Co1 179.0(11) . .
N32 C32 W3 178.5(12) . .
C32 N32 Co3 173.1(11) . .
N33 C33 W3 178.3(12) . .
C33 N33 Fe3 174.8(11) . 2_655
C33 N33 Co3 174.8(11) . 2_655
N34 C34 W3 177.8(12) . .
C34 N34 Co4 171.4(11) . .
N35 C35 W3 177.1(11) . .
C35 N35 Fe5 176.0(13) . .
N36B C36A W3 157(3) . .
N36A C36A W3 178(3) . .
N36B N36A C36A 76(7) . .
N36B N36A C36B 58(7) . .
N36B C36B W3 175(5) . .
N36A C36B W3 151(4) . .
N36A N36B C36B 98(8) . .
N36A N36B C36A 80(7) . .
C37B C37A N37A 106(6) . .
C37B C37A N37B 74(5) . .
C37B C37A W3 66(4) . .
N37A C37A W3 172(4) . .
N37B C37A W3 140(3) . .
N37B N37A C37A 96(5) . .
N37B N37A C37B 71(5) . .
C37A C37B N37B 80(5) . .
C37A C37B N37A 49(4) . .
C37A C37B W3 97(5) . .
N37B C37B W3 177(3) . .
N37A C37B W3 146(3) . .
N37A N37B C37B 78(5) . .
N37A N37B C37A 51(4) . .
N38 C38 W3 179.7(17) . .
C42A O41 Co4 130.8(12) . .
O41 C42A H42A 109.5 . .
O41 C42A H42B 109.5 . .
H42A C42A H42B 109.5 . .
O41 C42A H42C 109.5 . .
H42A C42A H42C 109.5 . .
H42B C42A H42C 109.5 . .
C44 O43 Co4 124(2) . .
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 132.7(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 125(2) . .
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(9) . .
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 122.9(11) . .
O55 C56A H56A 109.5 . .
O55 C56A H56B 109.5 . .
H56A C56A H56B 109.5 . .
O55 C56A H56C 109.5 . .
H56A C56A H56C 109.5 . .
H56B C56A H56C 109.5 . .
C62 O61 Co2 122.2(11) . .
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 126.8(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 125.8(12) . .
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 126.9(9) . .
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 127.4(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 Co3 130.7(18) . .
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 . .
O2A C2A O2B 113(10) . .
C2B O2B C2A 81(4) . .
C4B C4A O4 76.8(19) . .
C4A C4B O4 76.8(19) . .
C7 O5 C5 114(6) 5_565 .
O6B C6 O6A 162(8) . .
O5 C7 O7 106(7) 5_565 .
C8 O8A C8 138(9) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C16 2.129(17) .
W1 C18 2.144(18) .
W1 C11 2.152(10) .
W1 C14 2.157(12) .
W1 C15 2.159(15) .
W1 C12 2.173(13) .
W1 C13 2.177(11) .
W1 C17 2.179(15) .
W2 C24 2.090(12) .
W2 C21 2.113(10) .
W2 C27 2.143(13) .
W2 C23 2.152(12) .
W2 C26 2.152(16) .
W2 C22 2.162(12) .
W2 C25 2.165(12) .
W2 C28 2.227(11) .
W3 C37B 2.01(3) .
W3 C36A 2.11(3) .
W3 C31 2.159(10) .
W3 C38 2.160(12) .
W3 C37A 2.17(3) .
W3 C34 2.179(13) .
W3 C35 2.190(15) .
W3 C36B 2.19(5) .
W3 C33 2.194(12) .
W3 C32 2.209(10) .
Co1 N31 2.083(9) 2_655
Co1 N31 2.084(9) .
Co1 N11 2.092(9) 2_655
Co1 N11 2.093(9) .
Co1 N21 2.106(9) .
Co1 N21 2.106(9) 2_655
Co2 N22 2.090(11) .
Co2 O65 2.092(10) .
Co2 N12 2.107(10) 2_655
Co2 N13 2.109(12) .
Co2 O63 2.118(9) .
Co2 O61 2.127(9) .
Fe5 N35 2.081(12) .
Fe5 O55 2.092(10) .
Fe5 N15 2.093(11) .
Fe5 N25 2.099(10) 2_655
Fe5 O53 2.106(10) .
Fe5 O51 2.107(10) .
Co3 O75 2.100(10) .
Co3 N33 2.112(10) 2_655
Co3 N23 2.117(11) .
Co3 O71 2.126(9) .
Co3 O73 2.126(9) .
Co3 N32 2.145(10) .
Co4 O41 2.075(9) .
Co4 O43 2.088(11) .
Co4 N24 2.091(10) .
Co4 N14 2.098(11) .
Co4 N34 2.106(11) .
Co4 O45 2.119(11) .
C11 N11 1.140(13) .
C12 N12 1.126(16) .
N12 Co2 2.107(10) 2_655
C13 N13 1.107(15) .
C14 N14 1.144(15) .
C15 N15 1.170(17) .
C16 N16 1.16(2) .
C17 N17 1.146(17) .
C18 N18 1.15(2) .
C21 N21 1.151(14) .
C22 N22 1.156(15) .
C23 N23 1.155(15) .
C24 N24 1.222(15) .
C25 N25 1.127(15) .
N25 Co5 2.099(10) 2_655
N25 Fe5 2.099(10) 2_655
C26 N26 1.151(19) .
C27 N27B 1.06(7) .
C27 N27A 1.18(3) .
C28 N28 1.089(15) .
C31 N31 1.131(14) .
C32 N32 1.060(14) .
C33 N33 1.113(15) .
N33 Fe3 2.112(10) 2_655
N33 Co3 2.112(10) 2_655
C34 N34 1.135(16) .
C35 N35 1.136(17) .
C36A N36B 1.22(5) .
C36A N36A 1.24(4) .
N36A N36B 0.52(5) .
N36A C36B 1.26(6) .
C36B N36B 1.08(6) .
C37A C37B 0.62(4) .
C37A N37A 1.08(4) .
C37A N37B 1.38(5) .
N37A N37B 0.74(5) .
N37A C37B 1.39(4) .
C37B N37B 1.34(5) .
C38 N38 1.152(17) .
O41 C42A 1.35(3) .
C42A H42A 0.97 .
C42A H42B 0.97 .
C42A H42C 0.97 .
O43 C44 1.36(4) .
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 1.39(3) .
C46A H46A 0.97 .
C46A H46B 0.97 .
C46A H46C 0.97 .
O51 C52A 1.39(4) .
C52A H52A 0.97 .
C52A H52B 0.97 .
C52A H52C 0.97 .
O53 C54 1.399(18) .
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 1.47(2) .
C56A H56A 0.97 .
C56A H56B 0.97 .
C56A H56C 0.97 .
O61 C62 1.41(2) .
C62 H62A 0.97 .
C62 H62B 0.97 .
C62 H62C 0.97 .
O63 C64 1.404(19) .
C64 H64A 0.97 .
C64 H64B 0.97 .
C64 H64C 0.97 .
O65 C66 1.45(2) .
C66 H66A 0.97 .
C66 H66B 0.97 .
C66 H66C 0.97 .
O71 C72 1.404(18) .
C72 H72A 0.97 .
C72 H72B 0.97 .
C72 H72C 0.97 .
O73 C74 1.404(18) .
C74 H74A 0.97 .
C74 H74B 0.97 .
C74 H74C 0.97 .
O75 C76A 1.40(4) .
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 1.427(10) .
C2A O2A 1.430(10) .
C2A O2B 1.85(19) .
C2B O2B 1.424(10) .
C4A C4B 0.65(7) .
C4A O4 1.433(10) .
O4 C4B 1.433(10) .
C5 O5 1.432(10) .
O5 C7 1.35(8) 5_565
C6 O6B 1.435(10) .
C6 O6A 1.436(10) .
O7 C7 1.429(10) .
C7 O5 1.35(8) 5_565
C8 O8A 1.427(10) .
O8A C8 1.427(10) 2_655
O9 C9 1.431(10) .
C3 O3 1.427(10) .
C10 O10 1.426(10) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
N36B C36A N36A C36B 9(13)
C36A N36A C36B N36B -170(15)
N36B N36A C36B W3 174(10)
C36A N36A C36B W3 4(6)
C36A N36A N36B C36B 3(5)
C36B N36A N36B C36A -3(5)
N36A C36B N36B C36A 10(15)
W3 C36A N36B N36A 175(7)
N36A C36A N36B C36B -170(15)
W3 C36A N36B C36B 5(10)
C37B C37A N37A N37B -4(8)
N37B C37A N37A C37B 4(8)
N37A C37A C37B N37B 2(5)
W3 C37A C37B N37B -178(3)
N37B C37A C37B N37A -2(5)
W3 C37A C37B N37A 180(3)
N37A C37A C37B W3 -180(3)
N37B C37A C37B W3 178(3)
N37B N37A C37B C37A 175(9)
C37A N37A C37B N37B -175(9)
N37B N37A C37B W3 176(6)
C37A N37A C37B W3 0(5)
C37A N37A N37B C37B 2(4)
C37B N37A N37B C37A -2(4)
C37A C37B N37B N37A -4(6)
N37A C37B N37B C37A 4(6)
C37B C37A N37B N37A 176(8)
W3 C37A N37B N37A 179(6)
N37A C37A N37B C37B -176(8)
W3 C37A N37B C37B 3(4)
O2A C2A O2B C2B 156(14)
