#------------------------------------------------------------------------------
#$Date: 2016-03-05 11:15:54 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177767 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/38/7223869.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_7223869
loop_
_publ_author_name
'Chorazy, Szymon'
'Hoczek, Anna'
'Kubicki, Maciej'
'Tokoro, Hiroko'
'Ohkoshi, Shin-ichi'
'Sieklucka, Barbara'
'Podgajny, Robert'
_publ_section_title
;
 The solvent effect on the structural and magnetic features of bidentate
 ligand-capped {CoII9[WV(CN)8]6} single-molecule magnets
;
_journal_issue                   9
_journal_name_full               CrystEngComm
_journal_page_first              1495
_journal_paper_doi               10.1039/C5CE02064F
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C72 H62 Co4.50 N34 O12 W3'
_chemical_formula_sum            'C72 H62 Co4.5 N34 O12 W3'
_chemical_formula_weight         2412.29
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_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             2015-11-16T19:14:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2015-12-01 deposited with the CCDC.
2016-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 122.990(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.2531(7)
_cell_length_b                   19.4998(4)
_cell_length_c                   29.3833(8)
_cell_measurement_reflns_used    100791
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      27.73
_cell_measurement_theta_min      3.129
_cell_measurement_wavelength     0.71073
_cell_volume                     9733.4(6)
_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      100(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       CCD
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1102
_diffrn_reflns_av_unetI/netI     0.1159
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            100791
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.73
_diffrn_reflns_theta_min         3.129
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.347
_exptl_absorpt_correction_T_max  0.632
_exptl_absorpt_correction_T_min  0.486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4686
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         3.88
_refine_diff_density_min         -2.29
_refine_diff_density_rms         0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1192
_refine_ls_number_reflns         21256
_refine_ls_number_restraints     86
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.1443
_refine_ls_R_factor_gt           0.0855
_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)+(0.0532P)²+234.5145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1817
_refine_ls_wR_factor_ref         0.2134
_reflns_Friedel_coverage         0
_reflns_number_gt                12971
_reflns_number_total             21256
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce02064f2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7223869--7223871.cif.'
_cod_original_cell_volume        9733.4(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C72 H62 Co4.50 N34 O12 W3'
_cod_database_code               7223869
_shelx_estimated_absorpt_t_min   0.477
_shelx_estimated_absorpt_t_max   0.562
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Co1 Co 0 0 0 0.0255(5) Uani 1 2 d S . P
Co2 Co 0.32657(12) 0.14881(10) 0.08919(8) 0.0338(4) Uani 1 1 d . . .
Co3 Co 0.02584(13) 0.24567(9) 0.14546(8) 0.0365(5) Uani 1 1 d . . .
Co4 Co 0.26672(13) -0.20499(11) 0.13408(8) 0.0390(5) Uani 1 1 d . . .
Co5 Co 0.01051(12) 0.10944(9) -0.19212(7) 0.0324(4) Uani 1 1 d . . .
W1 W 0.22894(4) 0.03395(3) 0.20906(2) 0.03884(17) Uani 1 1 d D . .
W2 W 0.04108(4) 0.26336(3) -0.03086(2) 0.02983(15) Uani 1 1 d . . .
W3 W 0.21564(4) -0.07166(3) -0.04313(2) 0.02989(15) Uani 1 1 d D . .
C11 C 0.1444(10) 0.0198(7) 0.1237(6) 0.038(4) Uani 1 1 d . . .
C12 C 0.2815(9) 0.0809(7) 0.1695(6) 0.037(3) Uani 1 1 d . . .
C13 C 0.1439(10) 0.1178(7) 0.1805(6) 0.039(4) Uani 1 1 d . . .
C14 C 0.2505(10) -0.0653(10) 0.1870(6) 0.048(4) Uani 1 1 d . . .
C15 C 0.1302(10) -0.0228(7) 0.1997(6) 0.037(4) Uani 1 1 d . . .
C16 C 0.3469(13) 0.0069(11) 0.2650(9) 0.081(7) Uani 1 1 d . . .
C17 C 0.2905(12) 0.1246(15) 0.2581(10) 0.128(13) Uani 1 1 d . U .
C18A C 0.2253(16) 0.0554(15) 0.2812(7) 0.050(6) Uani 0.6 1 d D U P
C18B C 0.245(2) -0.012(2) 0.2813(12) 0.046(9) Uani 0.4 1 d D U P
C201 C 0.5135(11) 0.1055(12) 0.0900(9) 0.074(6) Uani 1 1 d . . .
H201 H 0.5017 0.0591 0.0826 0.074 Uiso 1 1 calc R U .
C202 C 0.5616(12) 0.1385(14) 0.0777(10) 0.090(8) Uani 1 1 d . . .
H202 H 0.5856 0.1131 0.0638 0.09 Uiso 1 1 calc R U .
C203 C 0.5756(14) 0.2076(15) 0.0852(11) 0.102(9) Uani 1 1 d . . .
H203 H 0.6068 0.2292 0.0752 0.102 Uiso 1 1 calc R U .
C204 C 0.5432(11) 0.2436(12) 0.1076(8) 0.072(6) Uani 1 1 d . . .
H204 H 0.5529 0.2904 0.1132 0.087 Uiso 1 1 calc R U .
C205 C 0.4960(9) 0.2129(10) 0.1224(6) 0.049(4) Uani 1 1 d . . .
C206 C 0.4628(11) 0.2514(8) 0.1487(7) 0.048(4) Uani 1 1 d . . .
C207 C 0.5064(10) 0.3060(9) 0.1821(8) 0.056(5) Uani 1 1 d . . .
H207 H 0.5563 0.315 0.1893 0.067 Uiso 1 1 calc R U .
C208 C 0.4759(13) 0.3463(10) 0.2043(9) 0.075(6) Uani 1 1 d . . .
H208 H 0.5053 0.3822 0.2274 0.09 Uiso 1 1 calc R U .
C209 C 0.3989(14) 0.3330(11) 0.1919(10) 0.090(8) Uani 1 1 d . . .
H209 H 0.3756 0.3606 0.2052 0.108 Uiso 1 1 calc R U .
C210 C 0.3588(12) 0.2752(8) 0.1582(7) 0.060(5) Uani 1 1 d . . .
H210 H 0.3089 0.2645 0.1503 0.072 Uiso 1 1 calc R U .
C21 C 0.0320(8) 0.1553(7) -0.0182(5) 0.030(3) Uani 1 1 d . . .
C22 C 0.1554(10) 0.2236(8) 0.0199(6) 0.037(4) Uani 1 1 d . . .
C23 C 0.0222(8) 0.2615(7) 0.0341(5) 0.032(3) Uani 1 1 d . . .
C24 C -0.0822(9) 0.2377(7) -0.0730(5) 0.032(3) Uani 1 1 d . U .
C25 C 0.0209(8) 0.2109(7) -0.1025(6) 0.032(3) Uani 1 1 d . . .
C26 C 0.1092(11) 0.3450(7) 0.0255(7) 0.046(4) Uani 1 1 d . . .
C27 C -0.0318(11) 0.3531(7) -0.0720(7) 0.052(5) Uani 1 1 d . . .
C28 C 0.1049(11) 0.3155(7) -0.0614(7) 0.048(4) Uani 1 1 d . . .
C301 C -0.1129(13) 0.4019(10) 0.0733(8) 0.073(6) Uani 1 1 d . . .
H301 H -0.1555 0.3841 0.0733 0.073 Uiso 1 1 calc R U .
C302 C -0.1255(17) 0.4532(12) 0.0346(10) 0.095(7) Uani 1 1 d . U .
H302 H -0.1756 0.4707 0.0107 0.095 Uiso 1 1 calc R U .
C303 C -0.0660(16) 0.4750(10) 0.0332(9) 0.076(6) Uani 1 1 d . U .
H303 H -0.0743 0.5065 0.0068 0.076 Uiso 1 1 calc R U .
C304 C 0.0080(13) 0.4525(7) 0.0699(7) 0.058(5) Uani 1 1 d . U .
H304 H 0.0504 0.4691 0.0691 0.069 Uiso 1 1 calc R U .
C305 C 0.0202(12) 0.4036(8) 0.1092(7) 0.049(4) Uani 1 1 d . . .
C306 C 0.1033(10) 0.3840(7) 0.1520(6) 0.043(4) Uani 1 1 d . . .
C307 C 0.1614(13) 0.4307(8) 0.1667(7) 0.061(5) Uani 1 1 d . . .
H307 H 0.1494 0.4745 0.1518 0.073 Uiso 1 1 calc R U .
C308 C 0.2389(15) 0.4119(11) 0.2043(9) 0.073(7) Uani 1 1 d . . .
H308 H 0.28 0.442 0.2137 0.088 Uiso 1 1 calc R U .
C309 C 0.2532(11) 0.3478(11) 0.2272(7) 0.063(5) Uani 1 1 d . . .
H309 H 0.3042 0.3343 0.2536 0.076 Uiso 1 1 calc R U .
C310 C 0.1906(11) 0.3039(9) 0.2102(7) 0.049(4) Uani 1 1 d . . .
H310 H 0.2007 0.2603 0.2255 0.058 Uiso 1 1 calc R U .
C31 C 0.1226(8) -0.0489(7) -0.0304(5) 0.026(3) Uani 1 1 d . . .
C32 C 0.2571(9) 0.0154(8) 0.0126(5) 0.033(3) Uani 1 1 d . . .
C33 C 0.1234(11) -0.1474(8) -0.0858(6) 0.044(4) Uani 1 1 d . . .
C34 C 0.2460(9) -0.1214(7) 0.0322(6) 0.035(3) Uani 1 1 d . . .
C35 C 0.1448(9) 0.0100(7) -0.0994(5) 0.032(3) Uani 1 1 d . . .
C36 C 0.2863(11) -0.1623(9) -0.0309(7) 0.055(5) Uani 1 1 d . . .
C37 C 0.2075(12) -0.0924(9) -0.1176(8) 0.060(5) Uani 1 1 d . . .
C38A C 0.3163(14) -0.0249(11) -0.0389(10) 0.044(6) Uani 0.7 1 d . . P
C38B C 0.3440(13) -0.063(3) 0.0027(19) 0.047(10) Uani 0.3 1 d D U P
C401 C 0.4736(18) -0.269(3) 0.180(2) 0.22(2) Uani 1 1 d . U .
H401 H 0.4871 -0.2325 0.1663 0.218 Uiso 1 1 calc R U .
C402 C 0.508(3) -0.342(3) 0.189(2) 0.207(17) Uani 1 1 d . U .
H402 H 0.5423 -0.3479 0.1769 0.207 Uiso 1 1 d R U .
C403 C 0.488(3) -0.384(3) 0.216(2) 0.29(3) Uani 1 1 d . U .
H403 H 0.5162 -0.4261 0.2245 0.288 Uiso 1 1 d R U .
C404 C 0.433(2) -0.3848(18) 0.2192(17) 0.167(15) Uani 1 1 d . U .
H404 H 0.4129 -0.426 0.2231 0.2 Uiso 1 1 calc R U .
C405 C 0.394(2) -0.3185(16) 0.2167(16) 0.150(17) Uani 1 1 d . U .
C406 C 0.335(2) -0.3122(13) 0.2224(10) 0.115(12) Uani 1 1 d . . .
C407 C 0.348(4) -0.3529(19) 0.2640(13) 0.22(4) Uani 1 1 d . . .
H407 H 0.3919 -0.3813 0.2814 0.269 Uiso 1 1 calc R U .
C408 C 0.298(3) -0.352(2) 0.2800(11) 0.20(3) Uani 1 1 d . . .
H408 H 0.3083 -0.3781 0.3098 0.246 Uiso 1 1 calc R U .
C409 C 0.225(2) -0.3094(17) 0.2498(11) 0.131(14) Uani 1 1 d . . .
H409 H 0.1853 -0.3099 0.2564 0.157 Uiso 1 1 calc R U .
C410 C 0.2243(17) -0.2686(13) 0.2103(8) 0.095(9) Uani 1 1 d . . .
H410 H 0.1835 -0.2372 0.1919 0.114 Uiso 1 1 calc R U .
C42 C 0.2967(16) 0.1772(14) -0.0265(8) 0.107(10) Uani 1 1 d . . .
H42A H 0.2804 0.218 -0.0482 0.161 Uiso 1 1 calc R U .
H42B H 0.2511 0.1513 -0.0347 0.161 Uiso 1 1 calc R U .
H42C H 0.3289 0.1498 -0.0342 0.161 Uiso 1 1 calc R U .
C43 C 0.0339(14) 0.1740(7) 0.2455(8) 0.070(6) Uani 1 1 d . . .
H43A H 0.0636 0.1778 0.2843 0.104 Uiso 1 1 calc R U .
H43B H 0.0517 0.1349 0.2352 0.104 Uiso 1 1 calc R U .
H43C H -0.0209 0.1687 0.2321 0.104 Uiso 1 1 calc R U .
C44 C 0.259(2) -0.3038(12) 0.0463(11) 0.158(16) Uani 1 1 d . . .
H44A H 0.2707 -0.2616 0.0356 0.237 Uiso 1 1 calc R U .
H44B H 0.204 -0.3147 0.0215 0.237 Uiso 1 1 calc R U .
H44C H 0.2905 -0.34 0.0459 0.237 Uiso 1 1 calc R U .
C45 C -0.1272(17) 0.1839(14) -0.2985(10) 0.099(10) Uani 1 1 d . . .
C46 C -0.1953(19) 0.2143(17) -0.3524(11) 0.148(14) Uani 1 1 d . . .
H46A H -0.2161 0.2539 -0.345 0.222 Uiso 1 1 calc R U .
H46B H -0.2361 0.1806 -0.3711 0.222 Uiso 1 1 calc R U .
H46C H -0.1761 0.2274 -0.3747 0.222 Uiso 1 1 calc R U .
C501 C 0.2155(12) 0.1687(11) -0.1612(7) 0.066(6) Uani 1 1 d . . .
H501 H 0.2127 0.2124 -0.1496 0.066 Uiso 1 1 calc R U .
C502 C 0.2888(15) 0.1401(13) -0.1450(9) 0.086(7) Uani 1 1 d . . .
H502 H 0.3341 0.1666 -0.1251 0.086 Uiso 1 1 calc R U .
C503 C 0.2951(15) 0.0707(11) -0.1587(9) 0.073(6) Uani 1 1 d . . .
H503 H 0.3436 0.0498 -0.1455 0.073 Uiso 1 1 calc R U .
C504 C 0.2244(13) 0.0366(12) -0.1929(8) 0.069(6) Uani 1 1 d . . .
H504 H 0.2259 -0.0073 -0.2047 0.083 Uiso 1 1 calc R U .
C505 C 0.1522(12) 0.0651(9) -0.2101(7) 0.055(5) Uani 1 1 d . . .
C506 C 0.0754(12) 0.0274(8) -0.2488(7) 0.050(4) Uani 1 1 d . . .
C507 C 0.0753(15) -0.0217(11) -0.2845(9) 0.078(7) Uani 1 1 d . . .
H507 H 0.122 -0.0337 -0.2814 0.094 Uiso 1 1 calc R U .
C508 C 0.0052(13) -0.0514(8) -0.3237(8) 0.055(5) Uani 1 1 d . . .
H508 H 0.0036 -0.0828 -0.3481 0.066 Uiso 1 1 calc R U .
C509 C -0.0603(15) -0.0344(10) -0.3262(9) 0.074(6) Uani 1 1 d . . .
H509 H -0.1084 -0.0533 -0.3527 0.088 Uiso 1 1 calc R U .
C510 C -0.0556(13) 0.0117(10) -0.2887(7) 0.064(5) Uani 1 1 d . . .
H510 H -0.102 0.0225 -0.2908 0.077 Uiso 1 1 calc R U .
N11 N 0.0974(8) 0.0104(6) 0.0794(5) 0.039(3) Uani 1 1 d . . .
N12 N 0.3064(7) 0.1055(6) 0.1458(5) 0.037(3) Uani 1 1 d . . .
N13 N 0.1020(8) 0.1622(6) 0.1652(5) 0.041(3) Uani 1 1 d . . .
N14 N 0.2602(8) -0.1158(7) 0.1719(5) 0.044(3) Uani 1 1 d . . .
N15 N 0.0791(9) -0.0528(6) 0.1946(5) 0.045(3) Uani 1 1 d . . .
N16 N 0.4114(15) -0.0134(10) 0.2950(12) 0.200(18) Uani 1 1 d . . .
N17 N 0.3173(14) 0.1717(13) 0.2831(10) 0.148(10) Uani 1 1 d . U .
N18A N 0.2203(16) 0.0626(17) 0.3197(7) 0.080(9) Uani 0.6 1 d D U P
N18B N 0.259(3) -0.038(2) 0.3217(13) 0.078(12) Uani 0.4 1 d D U P
N21 N 0.0234(7) 0.0996(5) -0.0128(4) 0.028(2) Uani 1 1 d . . .
N22 N 0.2171(8) 0.1986(6) 0.0501(5) 0.041(3) Uani 1 1 d . . .
N23 N 0.0114(7) 0.2593(6) 0.0694(5) 0.036(3) Uani 1 1 d . . .
N24 N -0.1444(8) 0.2205(6) -0.0907(5) 0.039(3) Uani 1 1 d . U .
N25 N 0.0146(8) 0.1804(6) -0.1376(5) 0.037(3) Uani 1 1 d . . .
N26 N 0.1476(9) 0.3884(7) 0.0545(6) 0.053(4) Uani 1 1 d . . .
N27 N -0.0715(9) 0.3968(6) -0.0935(6) 0.058(4) Uani 1 1 d . . .
N28 N 0.1392(9) 0.3430(7) -0.0763(6) 0.057(4) Uani 1 1 d . . .
N31 N 0.0760(7) -0.0368(5) -0.0226(4) 0.032(3) Uani 1 1 d . . .
N32 N 0.2767(7) 0.0608(6) 0.0398(5) 0.036(3) Uani 1 1 d . . .
N33 N 0.0732(8) -0.1844(7) -0.1104(5) 0.041(3) Uani 1 1 d . . .
N34 N 0.2615(8) -0.1478(6) 0.0717(5) 0.040(3) Uani 1 1 d . . .
N35 N 0.1030(8) 0.0492(6) -0.1296(5) 0.039(3) Uani 1 1 d . . .
N36 N 0.3200(13) -0.2084(9) -0.0276(8) 0.097(7) Uani 1 1 d . . .
N37 N 0.2001(14) -0.1068(9) -0.1575(7) 0.101(8) Uani 1 1 d . . .
N38A N 0.3697(11) -0.0014(9) -0.0351(9) 0.048(5) Uani 0.7 1 d . . P
N38B N 0.4147(7) -0.056(3) 0.0289(19) 0.066(11) Uani 0.3 1 d D U P
N45 N -0.0748(12) 0.1681(7) -0.2591(6) 0.075(6) Uani 1 1 d . . .
N52 N 0.4832(8) 0.1442(7) 0.1138(5) 0.046(3) Uani 1 1 d . . .
N53 N -0.0413(9) 0.3797(6) 0.1090(6) 0.049(3) Uani 1 1 d . . .
N54 N 0.4193(12) -0.2664(16) 0.1953(9) 0.114(8) Uani 1 1 d . . .
N55 N 0.1493(10) 0.1325(7) -0.1935(6) 0.056(4) Uani 1 1 d . . .
N62 N 0.3904(7) 0.2359(6) 0.1374(5) 0.040(3) Uani 1 1 d . . .
N63 N 0.1166(9) 0.3206(6) 0.1734(5) 0.046(3) Uani 1 1 d . . .
N64 N 0.2776(11) -0.2711(8) 0.1969(6) 0.068(5) Uani 1 1 d . . .
N65 N 0.0112(8) 0.0421(6) -0.2494(5) 0.037(3) Uani 1 1 d . . .
O42 O 0.3392(7) 0.1949(6) 0.0278(4) 0.054(3) Uani 1 1 d . . .
H42 H 0.3601 0.2335 0.0317 0.081 Uiso 1 1 d R U .
O43 O 0.0445(8) 0.2347(5) 0.2228(4) 0.055(3) Uani 1 1 d . . .
H43 H 0.0583 0.2667 0.2456 0.083 Uiso 1 1 d R U .
O44 O 0.2739(7) -0.2972(6) 0.0975(5) 0.060(3) Uani 1 1 d . . .
H44 H 0.2736 -0.3355 0.1103 0.09 Uiso 1 1 d R U .
O52 O 0.4371(6) 0.1103(5) 0.1275(4) 0.043(3) Uani 1 1 d . . .
O53 O -0.0336(7) 0.3311(5) 0.1436(4) 0.046(3) Uani 1 1 d . . .
O54 O 0.3859(8) -0.2016(8) 0.1853(5) 0.071(4) Uani 1 1 d . . .
O55 O 0.0844(8) 0.1631(5) -0.2065(5) 0.054(3) Uani 1 1 d . . .
C1S C 0.4918(13) 0.4626(10) 0.3165(8) 0.064(5) Uani 1 1 d . . .
C2S C 0.5737(14) 0.4538(12) 0.3484(10) 0.103(9) Uani 1 1 d . . .
H2A H 0.5858 0.4075 0.3615 0.155 Uiso 1 1 calc R U .
H2B H 0.5962 0.4848 0.3786 0.155 Uiso 1 1 calc R U .
H2C H 0.5952 0.4631 0.3268 0.155 Uiso 1 1 calc R U .
N1S N 0.4242(12) 0.4697(9) 0.2920(8) 0.083(5) Uani 1 1 d . . .
C3S C 0.260(5) 0.343(3) -0.099(3) 0.06(2) Uiso 0.25 1 d D . P
O3S O 0.263(3) 0.405(2) -0.0675(18) 0.055(12) Uiso 0.25 1 d D . P
C4S C 0.250(5) -0.439(5) -0.036(3) 0.08(3) Uiso 0.25 1 d D . P
O4S O 0.273(2) -0.4467(17) -0.0745(13) 0.097(10) Uiso 0.5 1 d D . P
C5S C 0.518(6) -0.235(3) 0.083(4) 0.22(4) Uani 0.5 1 d D U P
O5S O 0.518(2) -0.168(2) 0.1014(17) 0.124(12) Uani 0.5 1 d D U P
O6S O 0.2343(8) 0.5898(6) 0.1277(6) 0.080(4) Uani 1 1 d . . .
H6A H 0.1938 0.5919 0.0962 0.119 Uiso 1 1 d R U .
H6B H 0.1916 0.6054 0.1334 0.119 Uiso 1 1 d R U .
O7S O 0.2865(13) 0.4727(9) 0.1089(11) 0.175(11) Uani 1 1 d . . .
H7A H 0.274 0.5111 0.1195 0.262 Uiso 1 1 d R U .
H7B H 0.2424 0.4463 0.0838 0.209 Uiso 1 1 d R U .
O8S O 0.417(4) 0.500(4) 0.126(3) 0.11(2) Uiso 0.25 1 d . . P
O9S O 0.511(3) 0.433(3) 0.089(2) 0.20(2) Uiso 0.5 1 d . . P
O10S O 0.365(2) 0.3329(15) 0.0331(12) 0.102(12) Uani 0.5 1 d . . P
O11S O 0.376(3) -0.350(2) -0.0189(18) 0.153(16) Uiso 0.5 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'
Co Co 0.3494 0.9721 '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'
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
N21 Co1 N21 180 3 .
N21 Co1 N11 86.6(4) 3 3
N21 Co1 N11 93.4(4) . 3
N21 Co1 N11 93.4(4) 3 .
N21 Co1 N11 86.6(4) . .
N11 Co1 N11 180 3 .
N21 Co1 N31 90.9(4) 3 .
N21 Co1 N31 89.1(4) . .
N11 Co1 N31 91.3(4) 3 .
N11 Co1 N31 88.7(4) . .
N21 Co1 N31 89.1(4) 3 3
N21 Co1 N31 90.9(4) . 3
N11 Co1 N31 88.7(4) 3 3
N11 Co1 N31 91.3(4) . 3
N31 Co1 N31 180 . 3
O52 Co2 N12 92.5(5) . .
O52 Co2 N22 174.1(5) . .
N12 Co2 N22 91.0(5) . .
O52 Co2 N32 92.9(4) . .
N12 Co2 N32 89.5(4) . .
N22 Co2 N32 91.9(5) . .
O52 Co2 N62 80.8(5) . .
N12 Co2 N62 95.9(5) . .
N22 Co2 N62 94.1(5) . .
N32 Co2 N62 171.8(5) . .
O52 Co2 O42 91.1(4) . .
N12 Co2 O42 176.3(5) . .
N22 Co2 O42 85.4(5) . .
N32 Co2 O42 89.6(4) . .
N62 Co2 O42 85.3(4) . .
O53 Co3 N33 93.5(5) . 3
O53 Co3 N13 167.8(5) . .
N33 Co3 N13 93.3(5) 3 .
O53 Co3 O43 82.4(4) . .
N33 Co3 O43 92.0(5) 3 .
N13 Co3 O43 87.2(5) . .
O53 Co3 N23 97.5(4) . .
N33 Co3 N23 90.4(5) 3 .
N13 Co3 N23 92.7(5) . .
O43 Co3 N23 177.6(5) . .
O53 Co3 N63 79.8(5) . .
N33 Co3 N63 171.3(6) 3 .
N13 Co3 N63 94.3(5) . .
O43 Co3 N63 92.5(4) . .
N23 Co3 N63 85.1(5) . .
O54 Co4 N34 96.0(5) . .
O54 Co4 N24 170.3(5) . 3
N34 Co4 N24 93.7(5) . 3
O54 Co4 N14 88.5(6) . .
N34 Co4 N14 92.0(4) . .
N24 Co4 N14 92.7(5) 3 .
O54 Co4 O44 91.2(5) . .
N34 Co4 O44 89.6(4) . .
N24 Co4 O44 87.4(5) 3 .
N14 Co4 O44 178.4(4) . .
O54 Co4 N64 82.0(6) . .
N34 Co4 N64 174.7(6) . .
N24 Co4 N64 88.3(6) 3 .
N14 Co4 N64 92.8(6) . .
O44 Co4 N64 85.7(6) . .
O55 Co5 N25 95.2(4) . .
O55 Co5 N15 168.4(5) . 3
N25 Co5 N15 92.7(5) . 3
O55 Co5 N45 81.4(7) . .
N25 Co5 N45 91.5(5) . .
N15 Co5 N45 90.0(7) 3 .
O55 Co5 N35 93.5(5) . .
N25 Co5 N35 93.2(5) . .
N15 Co5 N35 94.5(5) 3 .
N45 Co5 N35 173.3(6) . .
O55 Co5 N65 80.4(4) . .
N25 Co5 N65 175.6(4) . .
N15 Co5 N65 91.5(5) 3 .
N45 Co5 N65 87.2(5) . .
N35 Co5 N65 87.7(5) . .
C16 W1 C11 136.5(8) . .
C16 W1 C14 71.3(7) . .
C11 W1 C14 72.4(6) . .
C16 W1 C12 81.0(8) . .
C11 W1 C12 74.9(5) . .
C14 W1 C12 88.8(5) . .
C16 W1 C18B 68.1(13) . .
C11 W1 C18B 133.6(11) . .
C14 W1 C18B 88.4(12) . .
C12 W1 C18B 148.2(11) . .
C16 W1 C15 123.3(8) . .
C11 W1 C15 72.1(5) . .
C14 W1 C15 80.1(6) . .
C12 W1 C15 147.0(5) . .
C18B W1 C15 63.0(11) . .
C16 W1 C13 144.3(7) . .
C11 W1 C13 71.8(5) . .
C14 W1 C13 143.3(6) . .
C12 W1 C13 89.6(5) . .
C18B W1 C13 110.9(12) . .
C15 W1 C13 81.6(5) . .
C16 W1 C17 72.0(8) . .
C11 W1 C17 132.7(9) . .
C14 W1 C17 141.7(7) . .
C12 W1 C17 75.0(10) . .
C18B W1 C17 87.9(14) . .
C15 W1 C17 130.6(9) . .
C13 W1 C17 72.3(7) . .
C16 W1 C18A 85.1(10) . .
C11 W1 C18A 136.4(8) . .
C14 W1 C18A 125.3(9) . .
C12 W1 C18A 136.2(8) . .
C18B W1 C18A 36.9(13) . .
C15 W1 C18A 73.0(8) . .
C13 W1 C18A 78.1(8) . .
C17 W1 C18A 61.2(11) . .
C22 W2 C23 91.3(5) . .
C22 W2 C24 143.6(5) . .
C23 W2 C24 78.2(5) . .
C22 W2 C21 71.5(5) . .
C23 W2 C21 75.9(5) . .
C24 W2 C21 72.1(5) . .
C22 W2 C26 74.4(6) . .
C23 W2 C26 71.3(5) . .
C24 W2 C26 131.8(5) . .
C21 W2 C26 131.5(5) . .
C22 W2 C25 93.9(5) . .
C23 W2 C25 145.7(5) . .
C24 W2 C25 77.6(5) . .
C21 W2 C25 73.7(5) . .
C26 W2 C25 142.5(5) . .
C22 W2 C27 147.1(6) . .
C23 W2 C27 96.4(6) . .
C24 W2 C27 69.2(6) . .
C21 W2 C27 141.3(6) . .
C26 W2 C27 77.9(7) . .
C25 W2 C27 97.3(6) . .
C22 W2 C28 78.1(6) . .
C23 W2 C28 143.8(5) . .
C24 W2 C28 129.1(6) . .
C21 W2 C28 130.4(5) . .
C26 W2 C28 72.5(6) . .
C25 W2 C28 70.2(5) . .
C27 W2 C28 76.8(6) . .
C37 W3 C31 128.9(6) . .
C37 W3 C33 73.6(6) . .
C31 W3 C33 71.4(5) . .
C37 W3 C38A 71.7(8) . .
C31 W3 C38A 141.6(6) . .
C33 W3 C38A 143.7(7) . .
C37 W3 C34 141.0(6) . .
C31 W3 C34 72.9(5) . .
C33 W3 C34 87.8(5) . .
C38A W3 C34 113.1(8) . .
C37 W3 C36 72.1(6) . .
C31 W3 C36 134.1(5) . .
C33 W3 C36 79.9(7) . .
C38A W3 C36 79.6(7) . .
C34 W3 C36 71.0(5) . .
C37 W3 C35 73.2(6) . .
C31 W3 C35 72.8(5) . .
C33 W3 C35 93.1(6) . .
C38A W3 C35 86.9(8) . .
C34 W3 C35 143.3(5) . .
C36 W3 C35 145.2(5) . .
C37 W3 C32 134.2(6) . .
C31 W3 C32 74.1(5) . .
C33 W3 C32 145.3(5) . .
C38A W3 C32 70.4(6) . .
C34 W3 C32 78.7(5) . .
C36 W3 C32 123.9(7) . .
C35 W3 C32 80.0(5) . .
C37 W3 C38B 92.7(15) . .
C31 W3 C38B 137.3(14) . .
C33 W3 C38B 140.4(15) . .
C38A W3 C38B 33.9(15) . .
C34 W3 C38B 80.0(15) . .
C36 W3 C38B 60.5(15) . .
C35 W3 C38B 118.8(15) . .
C32 W3 C38B 68.6(15) . .
N11 C11 W1 176.4(13) . .
N12 C12 W1 176.6(13) . .
N13 C13 W1 177.1(13) . .
N14 C14 W1 175.3(13) . .
N15 C15 W1 179.3(12) . .
N16 C16 W1 174.9(19) . .
N17 C17 W1 175(2) . .
N18A C18A C18B 106(3) . .
N18A C18A W1 175(3) . .
C18B C18A W1 70.1(11) . .
N18B C18B C18A 109(4) . .
N18B C18B W1 175(4) . .
C18A C18B W1 73.0(12) . .
C202 C201 N52 117(2) . .
C202 C201 H201 121.5 . .
N52 C201 H201 121.5 . .
C203 C202 C201 122.2(18) . .
C203 C202 H202 118.9 . .
C201 C202 H202 118.9 . .
C204 C203 C202 119(2) . .
C204 C203 H203 120.7 . .
C202 C203 H203 120.7 . .
C203 C204 C205 122(2) . .
C203 C204 H204 119 . .
C205 C204 H204 119 . .
N52 C205 C204 117.4(17) . .
N52 C205 C206 120.2(14) . .
C204 C205 C206 122.3(17) . .
N62 C206 C207 122.2(14) . .
N62 C206 C205 120.0(14) . .
C207 C206 C205 117.6(15) . .
C208 C207 C206 120.0(16) . .
C208 C207 H207 120 . .
C206 C207 H207 120 . .
C207 C208 C209 119.4(18) . .
C207 C208 H208 120.3 . .
C209 C208 H208 120.3 . .
C208 C209 C210 117.0(19) . .
C208 C209 H209 121.5 . .
C210 C209 H209 121.5 . .
N62 C210 C209 122.5(19) . .
N62 C210 H210 118.8 . .
C209 C210 H210 118.8 . .
N21 C21 W2 176.6(12) . .
N22 C22 W2 175.1(12) . .
N23 C23 W2 178.8(12) . .
N24 C24 W2 173.2(13) . .
N25 C25 W2 175.1(13) . .
N26 C26 W2 176.8(14) . .
N27 C27 W2 176.9(16) . .
N28 C28 W2 178.6(16) . .
N53 C301 C302 120(2) . .
N53 C301 H301 119.9 . .
C302 C301 H301 119.9 . .
C303 C302 C301 119(2) . .
C303 C302 H302 120.4 . .
C301 C302 H302 120.4 . .
C302 C303 C304 121(2) . .
C302 C303 H303 119.6 . .
C304 C303 H303 119.6 . .
C303 C304 C305 120(2) . .
C303 C304 H304 120.2 . .
C305 C304 H304 120.2 . .
N53 C305 C304 119.2(18) . .
N53 C305 C306 122.3(15) . .
C304 C305 C306 118.4(16) . .
N63 C306 C307 123.2(17) . .
N63 C306 C305 118.3(14) . .
C307 C306 C305 118.4(15) . .
C306 C307 C308 118.9(16) . .
C306 C307 H307 120.5 . .
C308 C307 H307 120.5 . .
C309 C308 C307 118.4(17) . .
C309 C308 H308 120.8 . .
C307 C308 H308 120.8 . .
C308 C309 C310 118.7(19) . .
C308 C309 H309 120.7 . .
C310 C309 H309 120.7 . .
N63 C310 C309 123.4(17) . .
N63 C310 H310 118.3 . .
C309 C310 H310 118.3 . .
N31 C31 W3 178.3(12) . .
N32 C32 W3 178.0(14) . .
N33 C33 W3 176.2(15) . .
N34 C34 W3 179.6(14) . .
N35 C35 W3 174.5(13) . .
N36 C36 W3 176.3(18) . .
N37 C37 W3 175(2) . .
N38A C38A C38B 104(3) . .
N38A C38A W3 178(2) . .
C38B C38A W3 73.6(15) . .
N38B C38B C38A 107(5) . .
N38B C38B N38A 72(4) . .
C38A C38B N38A 35.1(18) . .
N38B C38B W3 177(5) . .
C38A C38B W3 72.5(16) . .
N38A C38B W3 108(2) . .
N54 C401 C402 110(4) . .
N54 C401 H401 125.2 . .
C402 C401 H401 125.2 . .
C403 C402 C401 114(5) . .
C403 C402 H402 132.2 . .
C401 C402 H402 113.1 . .
C404 C403 C402 131(5) . .
C404 C403 H403 116.4 . .
C402 C403 H403 109.7 . .
C403 C404 C405 119(5) . .
C403 C404 H404 120.5 . .
C405 C404 H404 120.5 . .
C406 C405 N54 124(3) . .
C406 C405 C404 125(4) . .
N54 C405 C404 110(4) . .
N64 C406 C405 126(3) . .
N64 C406 C407 125(5) . .
C405 C406 C407 109(4) . .
C408 C407 C406 120(6) . .
C408 C407 H407 120 . .
C406 C407 H407 120 . .
C407 C408 C409 119(3) . .
C407 C408 H408 120.3 . .
C409 C408 H408 120.3 . .
C410 C409 C408 112(3) . .
C410 C409 H409 124 . .
C408 C409 H409 124 . .
N64 C410 C409 125(3) . .
N64 C410 H410 117.5 . .
C409 C410 H410 117.5 . .
O42 C42 H42A 109.5 . .
O42 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
O42 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O43 C43 H43A 109.5 . .
O43 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
O43 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O44 C44 H44A 109.5 . .
O44 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O44 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
N45 C45 C46 173(3) . .
C45 C46 H46A 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C45 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
N55 C501 C502 120(2) . .
N55 C501 H501 120.2 . .
C502 C501 H501 120.2 . .
C501 C502 C503 121(2) . .
C501 C502 H502 119.4 . .
C503 C502 H502 119.4 . .
C504 C503 C502 116(2) . .
C504 C503 H503 122 . .
C502 C503 H503 122 . .
C505 C504 C503 123(2) . .
C505 C504 H504 118.6 . .
C503 C504 H504 118.6 . .
C504 C505 N55 118.9(19) . .
C504 C505 C506 121.8(17) . .
N55 C505 C506 119.2(16) . .
N65 C506 C507 122.1(18) . .
N65 C506 C505 120.0(13) . .
C507 C506 C505 117.9(17) . .
C508 C507 C506 119.2(19) . .
C508 C507 H507 120.4 . .
C506 C507 H507 120.4 . .
C509 C508 C507 119.0(18) . .
C509 C508 H508 120.5 . .
C507 C508 H508 120.5 . .
C508 C509 C510 119(2) . .
C508 C509 H509 120.5 . .
C510 C509 H509 120.5 . .
N65 C510 C509 125(2) . .
N65 C510 H510 117.7 . .
C509 C510 H510 117.7 . .
C11 N11 Co1 172.0(12) . .
C12 N12 Co2 167.9(12) . .
C13 N13 Co3 173.3(13) . .
C14 N14 Co4 172.7(13) . .
C15 N15 Co5 175.2(13) . 3
C21 N21 Co1 173.9(11) . .
C22 N22 Co2 168.1(11) . .
C23 N23 Co3 163.6(12) . .
C24 N24 Co4 168.6(12) . 3
C25 N25 Co5 169.5(11) . .
C31 N31 Co1 170.3(11) . .
C32 N32 Co2 171.9(12) . .
C33 N33 Co3 168.6(12) . 3
C34 N34 Co4 168.2(13) . .
C35 N35 Co5 170.4(13) . .
C38A N38A N38B 77.7(18) . .
C38A N38A C38B 40.6(16) . .
N38B N38A C38B 37.1(10) . .
C38B N38B N38A 71(3) . .
C45 N45 Co5 163.3(18) . .
C205 N52 O52 120.7(12) . .
C205 N52 C201 122.7(16) . .
O52 N52 C201 116.6(15) . .
C301 N53 C305 120.9(17) . .
C301 N53 O53 117.3(16) . .
C305 N53 O53 121.8(15) . .
O54 N54 C401 110(3) . .
O54 N54 C405 120(2) . .
C401 N54 C405 130(4) . .
O55 N55 C501 115.2(16) . .
O55 N55 C505 123.5(16) . .
C501 N55 C505 121.3(18) . .
C210 N62 C206 118.9(14) . .
C210 N62 Co2 119.4(11) . .
C206 N62 Co2 121.7(10) . .
C310 N63 C306 117.3(15) . .
C310 N63 Co3 120.0(11) . .
C306 N63 Co3 122.5(12) . .
C406 N64 C410 118(2) . .
C406 N64 Co4 121(2) . .
C410 N64 Co4 120.4(16) . .
C506 N65 C510 115.9(14) . .
C506 N65 Co5 123.4(11) . .
C510 N65 Co5 120.6(11) . .
C42 O42 Co2 125.3(12) . .
C42 O42 H42 109.6 . .
Co2 O42 H42 122.6 . .
C43 O43 Co3 127.1(9) . .
C43 O43 H43 108.2 . .
Co3 O43 H43 124.7 . .
C44 O44 Co4 126.6(13) . .
C44 O44 H44 110.9 . .
Co4 O44 H44 120.2 . .
N52 O52 Co2 112.5(8) . .
N53 O53 Co3 115.0(8) . .
N54 O54 Co4 111.8(13) . .
N55 O55 Co5 116.1(9) . .
N1S C1S C2S 177(3) . .
C1S C2S H2A 109.5 . .
C1S C2S H2B 109.5 . .
H2A C2S H2B 109.5 . .
C1S C2S H2C 109.5 . .
H2A C2S H2C 109.5 . .
H2B C2S H2C 109.5 . .
H6A O6S H6B 76 . .
H7A O7S H7B 113.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N21 2.082(10) 3
Co1 N21 2.082(10) .
Co1 N11 2.089(14) 3
Co1 N11 2.089(14) .
Co1 N31 2.108(11) .
Co1 N31 2.108(11) 3
Co2 O52 2.024(10) .
Co2 N12 2.094(12) .
Co2 N22 2.098(14) .
Co2 N32 2.115(12) .
Co2 N62 2.137(13) .
Co2 O42 2.153(11) .
Co3 O53 2.039(10) .
Co3 N33 2.064(14) 3
Co3 N13 2.097(14) .
Co3 O43 2.103(10) .
Co3 N23 2.108(11) .
Co3 N63 2.133(13) .
Co4 O54 2.035(13) .
Co4 N34 2.098(12) .
Co4 N24 2.100(14) 3
Co4 N14 2.107(14) .
Co4 O44 2.140(12) .
Co4 N64 2.162(15) .
Co5 O55 2.050(11) .
Co5 N25 2.084(12) .
Co5 N15 2.092(14) 3
Co5 N45 2.113(15) .
Co5 N35 2.124(13) .
Co5 N65 2.140(11) .
W1 C16 2.10(2) .
W1 C11 2.150(16) .
W1 C14 2.159(19) .
W1 C12 2.162(15) .
W1 C18B 2.16(2) .
W1 C15 2.168(15) .
W1 C13 2.184(17) .
W1 C17 2.19(2) .
W1 C18A 2.200(8) .
W2 C22 2.103(18) .
W2 C23 2.142(14) .
W2 C24 2.156(16) .
W2 C21 2.164(14) .
W2 C26 2.166(17) .
W2 C25 2.169(14) .
W2 C27 2.182(15) .
W2 C28 2.186(16) .
W3 C37 2.142(19) .
W3 C31 2.157(12) .
W3 C33 2.166(19) .
W3 C38A 2.17(2) .
W3 C34 2.175(14) .
W3 C36 2.177(16) .
W3 C35 2.177(14) .
W3 C32 2.185(14) .
W3 C38B 2.19(2) .
C11 N11 1.133(18) .
C12 N12 1.163(17) .
C13 N13 1.120(19) .
C14 N14 1.14(2) .
C15 N15 1.126(18) .
C16 N16 1.18(3) .
C17 N17 1.12(3) .
C18A N18A 1.199(8) .
C18A C18B 1.38(5) .
C18B N18B 1.17(2) .
C201 C202 1.37(3) .
C201 N52 1.38(2) .
C201 H201 0.93 .
C202 C203 1.37(3) .
C202 H202 0.93 .
C203 C204 1.35(3) .
C203 H203 0.93 .
C204 C205 1.38(2) .
C204 H204 0.93 .
C205 N52 1.36(2) .
C205 C206 1.48(2) .
C206 N62 1.35(2) .
C206 C207 1.39(2) .
C207 C208 1.37(2) .
C207 H207 0.93 .
C208 C209 1.42(3) .
C208 H208 0.93 .
C209 C210 1.43(2) .
C209 H209 0.93 .
C210 N62 1.34(2) .
C210 H210 0.93 .
C21 N21 1.125(16) .
C22 N22 1.175(19) .
C23 N23 1.169(17) .
C24 N24 1.122(18) .
C25 N25 1.136(16) .
C26 N26 1.152(19) .
C27 N27 1.104(19) .
C28 N28 1.136(19) .
C301 N53 1.32(2) .
C301 C302 1.43(3) .
C301 H301 0.93 .
C302 C303 1.30(3) .
C302 H302 0.93 .
C303 C304 1.36(3) .
C303 H303 0.93 .
C304 C305 1.41(2) .
C304 H304 0.93 .
C305 N53 1.33(2) .
C305 C306 1.50(2) .
C306 N63 1.344(19) .
C306 C307 1.36(2) .
C307 C308 1.39(3) .
C307 H307 0.93 .
C308 C309 1.37(3) .
C308 H308 0.93 .
C309 C310 1.38(2) .
C309 H309 0.93 .
C310 N63 1.33(2) .
C310 H310 0.93 .
C31 N31 1.111(16) .
C32 N32 1.111(17) .
C33 N33 1.13(2) .
C34 N34 1.148(17) .
C35 N35 1.129(17) .
C36 N36 1.10(2) .
C37 N37 1.13(2) .
C38A N38A 1.12(3) .
C38A C38B 1.27(5) .
C38B N38B 1.21(2) .
C38B N38A 1.89(6) .
C401 N54 1.40(4) .
C401 C402 1.54(5) .
C401 H401 0.93 .
C402 C403 1.35(6) .
C402 H402 0.9502 .
C403 C404 1.17(5) .
C403 H403 0.9499 .
C404 C405 1.49(4) .
C404 H404 0.93 .
C405 C406 1.31(5) .
C405 N54 1.43(4) .
C406 N64 1.26(3) .
C406 C407 1.36(4) .
C407 C408 1.33(8) .
C407 H407 0.93 .
C408 C409 1.50(6) .
C408 H408 0.93 .
C409 C410 1.40(3) .
C409 H409 0.93 .
C410 N64 1.34(3) .
C410 H410 0.93 .
C42 O42 1.38(2) .
C42 H42A 0.96 .
C42 H42B 0.96 .
C42 H42C 0.96 .
C43 O43 1.429(16) .
C43 H43A 0.96 .
C43 H43B 0.96 .
C43 H43C 0.96 .
C44 O44 1.37(2) .
C44 H44A 0.96 .
C44 H44B 0.96 .
C44 H44C 0.96 .
C45 N45 1.11(3) .
C45 C46 1.54(4) .
C46 H46A 0.96 .
C46 H46B 0.96 .
C46 H46C 0.96 .
C501 N55 1.35(2) .
C501 C502 1.41(3) .
C501 H501 0.93 .
C502 C503 1.44(3) .
C502 H502 0.93 .
C503 C504 1.39(3) .
C503 H503 0.93 .
C504 C505 1.38(3) .
C504 H504 0.93 .
C505 N55 1.41(2) .
C505 C506 1.53(3) .
C506 N65 1.32(2) .
C506 C507 1.42(2) .
C507 C508 1.38(3) .
C507 H507 0.93 .
C508 C509 1.33(3) .
C508 H508 0.93 .
C509 C510 1.39(2) .
C509 H509 0.93 .
C510 N65 1.35(2) .
C510 H510 0.93 .
N15 Co5 2.092(14) 3
N24 Co4 2.100(14) 3
N33 Co3 2.064(14) 3
N38A N38B 1.90(6) .
N52 O52 1.371(16) .
N53 O53 1.335(15) .
N54 O54 1.39(3) .
N55 O55 1.298(18) .
O42 H42 0.8401 .
O43 H43 0.8427 .
O44 H44 0.84 .
C1S N1S 1.16(2) .
C1S C2S 1.40(3) .
C2S H2A 0.96 .
C2S H2B 0.96 .
C2S H2C 0.96 .
C3S O3S 1.49(2) .
C4S O4S 1.44(2) .
C5S O5S 1.43(3) .
O6S H6A 0.8402 .
O6S H6B 1.0134 .
O7S H7A 0.8997 .
O7S H7B 0.9429 .
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
N18A C18A C18B N18B -8(5)
W1 C18A C18B N18B 176(4)
N18A C18A C18B W1 176(3)
N52 C201 C202 C203 -4(4)
C201 C202 C203 C204 3(4)
C202 C203 C204 C205 -1(4)
C203 C204 C205 N52 0(3)
C203 C204 C205 C206 178(2)
N52 C205 C206 N62 -38(2)
C204 C205 C206 N62 144.6(18)
N52 C205 C206 C207 145.9(16)
C204 C205 C206 C207 -31(3)
N62 C206 C207 C208 -1(3)
C205 C206 C207 C208 175.4(18)
C206 C207 C208 C209 -2(3)
C207 C208 C209 C210 3(3)
C208 C209 C210 N62 -2(3)
N53 C301 C302 C303 4(3)
C301 C302 C303 C304 -4(4)
C302 C303 C304 C305 1(3)
C303 C304 C305 N53 1(2)
C303 C304 C305 C306 -175.0(14)
N53 C305 C306 N63 33(2)
C304 C305 C306 N63 -151.0(14)
N53 C305 C306 C307 -148.1(16)
C304 C305 C306 C307 28(2)
N63 C306 C307 C308 2(3)
C305 C306 C307 C308 -176.8(15)
C306 C307 C308 C309 -3(3)
C307 C308 C309 C310 3(3)
C308 C309 C310 N63 -1(3)
N38A C38A C38B N38B 2(5)
W3 C38A C38B N38B -177(5)
W3 C38A C38B N38A -179.6(18)
N38A C38A C38B W3 179.6(18)
N54 C401 C402 C403 -9(7)
C401 C402 C403 C404 28(12)
C402 C403 C404 C405 -33(12)
C403 C404 C405 C406 -176(5)
C403 C404 C405 N54 17(6)
N54 C405 C406 N64 22(6)
C404 C405 C406 N64 -143(3)
N54 C405 C406 C407 -152(3)
C404 C405 C406 C407 43(5)
N64 C406 C407 C408 1(5)
C405 C406 C407 C408 176(4)
C406 C407 C408 C409 3(5)
C407 C408 C409 C410 -7(5)
C408 C409 C410 N64 6(4)
N55 C501 C502 C503 -5(3)
C501 C502 C503 C504 6(3)
C502 C503 C504 C505 -4(3)
C503 C504 C505 N55 2(2)
C503 C504 C505 C506 178.3(15)
C504 C505 C506 N65 155.3(15)
N55 C505 C506 N65 -28(2)
C504 C505 C506 C507 -26(2)
N55 C505 C506 C507 150.3(16)
N65 C506 C507 C508 5(3)
C505 C506 C507 C508 -173.3(16)
C506 C507 C508 C509 -2(3)
C507 C508 C509 C510 -1(3)
C508 C509 C510 N65 1(3)
C38B C38A N38A N38B -1(3)
N38B C38B N38A C38A -178(5)
W3 C38B N38A C38A -0.4(18)
C38A C38B N38A N38B 178(5)
W3 C38B N38A N38B 177(5)
C38A C38B N38B N38A -1(3)
C204 C205 N52 O52 -180.0(15)
C206 C205 N52 O52 3(2)
C204 C205 N52 C201 -2(3)
C206 C205 N52 C201 -179.3(16)
C202 C201 N52 C205 4(3)
C202 C201 N52 O52 -178.1(18)
C302 C301 N53 C305 -1(3)
C302 C301 N53 O53 -179.2(17)
C304 C305 N53 C301 -1(2)
C306 C305 N53 C301 174.8(15)
C304 C305 N53 O53 176.8(12)
C306 C305 N53 O53 -7(2)
C402 C401 N54 O54 -178(3)
C402 C401 N54 C405 0(6)
C406 C405 N54 O54 8(5)
C404 C405 N54 O54 175(2)
C406 C405 N54 C401 -170(4)
C404 C405 N54 C401 -3(5)
C502 C501 N55 O55 -179.7(16)
C502 C501 N55 C505 2(3)
C504 C505 N55 O55 -178.4(14)
C506 C505 N55 O55 5(2)
C504 C505 N55 C501 0(2)
C506 C505 N55 C501 -177.2(14)
C209 C210 N62 C206 0(3)
C209 C210 N62 Co2 178.2(16)
C207 C206 N62 C210 1(2)
C205 C206 N62 C210 -174.5(16)
C207 C206 N62 Co2 -176.9(13)
C205 C206 N62 Co2 7(2)
C309 C310 N63 C306 0(2)
C309 C310 N63 Co3 174.8(12)
C307 C306 N63 C310 0(2)
C305 C306 N63 C310 178.6(13)
C307 C306 N63 Co3 -175.2(13)
C305 C306 N63 Co3 3.7(18)
C405 C406 N64 C410 -176(3)
C407 C406 N64 C410 -2(4)
C405 C406 N64 Co4 3(4)
C407 C406 N64 Co4 177(2)
C409 C410 N64 C406 -2(3)
C409 C410 N64 Co4 179.3(17)
C507 C506 N65 C510 -5(2)
C505 C506 N65 C510 173.2(15)
C507 C506 N65 Co5 174.7(13)
C505 C506 N65 Co5 -7(2)
C509 C510 N65 C506 2(3)
C509 C510 N65 Co5 -177.5(15)
C205 N52 O52 Co2 58.3(16)
C201 N52 O52 Co2 -119.9(14)
C301 N53 O53 Co3 126.1(14)
C305 N53 O53 Co3 -52.1(16)
C401 N54 O54 Co4 122(3)
C405 N54 O54 Co4 -56(3)
C501 N55 O55 Co5 -127.4(12)
C505 N55 O55 Co5 50.6(17)
