#------------------------------------------------------------------------------
#$Date: 2016-03-24 14:09:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179654 $
#$URL: svn://www.crystallography.net/cod/cif/4/51/07/4510742.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_4510742
loop_
_publ_author_name
'Chorazy, Szymon'
'Podgajny, Robert'
'Nitek, Wojciech'
'Rams, Michał'
'Ohkoshi, Shin-ichi'
'Sieklucka, Barbara'
_publ_section_title
;
 Supramolecular Chains and Coordination Nanowires Constructed of High-Spin
 CoII9WV6Clusters and 4,4′-bpdo Linkers
;
_journal_issue                   7
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3036
_journal_paper_doi               10.1021/cg400448x
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C83 H83 Co9 N50 O29 S0 W6'
_chemical_formula_weight         3878.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 113.411(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   28.725(5)
_cell_length_b                   19.529(5)
_cell_length_c                   32.405(5)
_cell_measurement_temperature    293(2)
_cell_volume                     16682(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0964
_diffrn_reflns_av_sigmaI/netI    0.1152
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            43909
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    5.050
_exptl_absorpt_correction_T_max  0.7515
_exptl_absorpt_correction_T_min  0.3649
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             7400
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.910
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.210
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     870
_refine_ls_number_reflns         16941
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1134
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0644P)²+153.0090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                11127
_reflns_number_total             16941
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg400448x_si_002.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4510742
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.677482(14) 0.15660(2) 0.731365(13) 0.02311(11) Uani 1 1 d . . .
W2 W 0.580430(16) 0.33204(2) 0.881369(14) 0.02812(12) Uani 1 1 d . . .
W3 W 0.439560(15) -0.04944(2) 0.622871(13) 0.02508(12) Uani 1 1 d . . .
Co4 Co 0.5000 0.14609(9) 0.7500 0.0194(4) Uani 1 2 d S . .
Co5 Co 0.60632(5) 0.41114(7) 0.73233(5) 0.0328(3) Uani 1 1 d . . .
Co6 Co 0.71533(5) 0.12637(8) 0.90650(5) 0.0323(3) Uani 1 1 d . . .
Co7 Co 0.52741(5) 0.15320(7) 0.56607(5) 0.0305(3) Uani 1 1 d . . .
Co8 Co 0.62624(5) -0.10591(7) 0.74618(5) 0.0275(3) Uani 1 1 d . . .
C11 C 0.6076(4) 0.1541(5) 0.7416(3) 0.027(2) Uani 1 1 d . . .
N11 N 0.5707(3) 0.1498(4) 0.7459(3) 0.030(2) Uani 1 1 d . . .
C12 C 0.6978(4) 0.1384(5) 0.8019(4) 0.028(2) Uani 1 1 d . . .
N12 N 0.7064(3) 0.1312(5) 0.8387(3) 0.039(2) Uani 1 1 d . . .
C13 C 0.7446(4) 0.2186(6) 0.7688(4) 0.038(3) Uani 1 1 d . . .
N13 N 0.7783(4) 0.2530(5) 0.7868(4) 0.052(3) Uani 1 1 d . . .
C14 C 0.6500(4) 0.2598(6) 0.7285(4) 0.033(3) Uani 1 1 d . . .
N14 N 0.6348(4) 0.3141(5) 0.7271(3) 0.041(2) Uani 1 1 d . . .
C15 C 0.6551(4) 0.0508(5) 0.7318(3) 0.028(2) Uani 1 1 d . . .
N15 N 0.6427(3) -0.0036(5) 0.7338(3) 0.034(2) Uani 1 1 d . . .
C16 C 0.7401(4) 0.0928(6) 0.7364(4) 0.044(3) Uani 1 1 d . . .
N16 N 0.7717(4) 0.0579(6) 0.7386(5) 0.073(4) Uani 1 1 d . . .
C17 C 0.7035(4) 0.2007(7) 0.6829(4) 0.043(3) Uani 1 1 d . . .
N17 N 0.7169(5) 0.2222(7) 0.6571(4) 0.080(4) Uani 1 1 d . . .
C18 C 0.6186(4) 0.1482(5) 0.6653(4) 0.026(2) Uani 1 1 d . . .
N18 N 0.5865(4) 0.1480(5) 0.6294(3) 0.041(2) Uani 1 1 d . . .
C21 C 0.5471(4) 0.2560(5) 0.8299(3) 0.026(2) Uani 1 1 d . . .
N21 N 0.5285(3) 0.2188(5) 0.8014(3) 0.035(2) Uani 1 1 d . . .
C22 C 0.6365(4) 0.2533(6) 0.8909(3) 0.035(3) Uani 1 1 d . . .
N22 N 0.6666(4) 0.2110(5) 0.8964(3) 0.039(2) Uani 1 1 d . . .
C23 C 0.6211(4) 0.3199(6) 0.9535(4) 0.041(3) Uani 1 1 d . . .
N23 N 0.6423(4) 0.3132(6) 0.9914(3) 0.061(3) Uani 1 1 d . . .
C24 C 0.5337(4) 0.2683(5) 0.9041(3) 0.031(2) Uani 1 1 d . . .
N24 N 0.5109(3) 0.2310(5) 0.9152(3) 0.038(2) Uani 1 1 d . . .
C25 C 0.5914(4) 0.3675(6) 0.8225(4) 0.038(3) Uani 1 1 d . . .
N25 N 0.5953(4) 0.3838(5) 0.7903(3) 0.046(3) Uani 1 1 d . . .
C26 C 0.6464(6) 0.3966(8) 0.9019(5) 0.072(5) Uani 1 1 d . . .
N26 N 0.6820(7) 0.4283(10) 0.9129(6) 0.143(8) Uani 1 1 d . . .
C27 C 0.5604(6) 0.4205(8) 0.9092(4) 0.069(4) Uani 1 1 d . . .
N27 N 0.5467(7) 0.4676(8) 0.9237(5) 0.128(7) Uani 1 1 d . . .
C28 C 0.5055(4) 0.3671(5) 0.8365(4) 0.031(2) Uani 1 1 d . . .
N28 N 0.4668(4) 0.3846(5) 0.8116(3) 0.043(2) Uani 1 1 d . . .
C31 C 0.4650(4) 0.0291(5) 0.6735(3) 0.027(2) Uani 1 1 d . . .
N31 N 0.4777(3) 0.0703(5) 0.7006(3) 0.034(2) Uani 1 1 d . . .
C32 C 0.5109(4) -0.0847(5) 0.6720(4) 0.030(2) Uani 1 1 d . . .
N32 N 0.5511(3) -0.0991(5) 0.6976(3) 0.036(2) Uani 1 1 d . . .
C33 C 0.4812(5) -0.0972(6) 0.5887(4) 0.042(3) Uani 1 1 d . . .
N33 N 0.5032(4) -0.1230(6) 0.5703(4) 0.058(3) Uani 1 1 d . . .
C34 C 0.4703(4) 0.0330(5) 0.5968(3) 0.030(2) Uani 1 1 d . . .
N34 N 0.4878(4) 0.0756(5) 0.5836(3) 0.040(2) Uani 1 1 d . . .
C35 C 0.3759(4) 0.0188(5) 0.6102(3) 0.032(2) Uani 1 1 d . . .
N35 N 0.3435(3) 0.0556(5) 0.6044(3) 0.040(2) Uani 1 1 d . . .
C36 C 0.4133(4) -0.0749(5) 0.6756(4) 0.030(2) Uani 1 1 d . . .
N36 N 0.3982(3) -0.0852(5) 0.7025(3) 0.036(2) Uani 1 1 d . . .
C37 C 0.4132(6) -0.1543(7) 0.6146(5) 0.061(4) Uani 1 1 d . . .
N37 N 0.3980(7) -0.2091(7) 0.6102(5) 0.105(5) Uani 1 1 d . . .
C38 C 0.3924(4) -0.0547(6) 0.5529(4) 0.043(3) Uani 1 1 d . . .
N38 N 0.3684(6) -0.0569(8) 0.5154(4) 0.099(5) Uani 1 1 d . . .
O51 O 0.6211(4) 0.4464(5) 0.6770(3) 0.071(3) Uani 1 1 d . . .
O52 O 0.5842(4) 0.5120(5) 0.7383(4) 0.078(3) Uani 1 1 d . . .
O53 O 0.6790(3) 0.4444(4) 0.7740(3) 0.057(2) Uani 1 1 d . . .
C51 C 0.6070(7) 0.4110(12) 0.6367(6) 0.114(7) Uani 1 1 d . . .
H51A H 0.6172 0.4365 0.6163 0.171 Uiso 1 1 calc R . .
H51B H 0.5709 0.4049 0.6237 0.171 Uiso 1 1 calc R . .
H51C H 0.6233 0.3670 0.6422 0.171 Uiso 1 1 calc R . .
C52 C 0.5394(13) 0.5365(18) 0.7114(12) 0.231(16) Uani 1 1 d U . .
H52A H 0.5363 0.5830 0.7195 0.347 Uiso 1 1 calc R . .
H52B H 0.5130 0.5093 0.7144 0.347 Uiso 1 1 calc R . .
H52C H 0.5363 0.5349 0.6808 0.347 Uiso 1 1 calc R . .
C53 C 0.7147(5) 0.4083(8) 0.8112(5) 0.072(4) Uani 1 1 d . . .
H53A H 0.7450 0.4352 0.8247 0.108 Uiso 1 1 calc R . .
H53B H 0.7228 0.3655 0.8011 0.108 Uiso 1 1 calc R . .
H53C H 0.7004 0.3999 0.8329 0.108 Uiso 1 1 calc R . .
O61 O 0.7635(3) 0.0403(4) 0.9169(3) 0.059(2) Uani 1 1 d U . .
O62 O 0.7329(3) 0.1222(5) 0.9758(3) 0.064(3) Uani 1 1 d . . .
O63 O 0.7790(3) 0.1906(4) 0.9244(3) 0.048(2) Uani 1 1 d . . .
C61A C 0.8130(10) 0.0285(13) 0.9566(11) 0.092(11) Uani 0.57(2) 1 d PU A 1
H61A H 0.8271 -0.0146 0.9533 0.137 Uiso 0.57(2) 1 calc PR A 1
H61B H 0.8070 0.0281 0.9838 0.137 Uiso 0.57(2) 1 calc PR A 1
H61C H 0.8363 0.0646 0.9582 0.137 Uiso 0.57(2) 1 calc PR A 1
C62A C 0.6973(14) 0.1258(18) 0.9942(8) 0.097(12) Uani 0.57(2) 1 d P A 1
H62A H 0.7139 0.1226 1.0264 0.146 Uiso 0.57(2) 1 calc PR A 1
H62B H 0.6737 0.0888 0.9830 0.146 Uiso 0.57(2) 1 calc PR A 1
H62C H 0.6795 0.1686 0.9861 0.146 Uiso 0.57(2) 1 calc PR A 1
C61B C 0.8063(16) 0.038(2) 0.8986(15) 0.104(16) Uani 0.43(2) 1 d PU A 2
H61D H 0.8238 -0.0055 0.9065 0.156 Uiso 0.43(2) 1 calc PR A 2
H61E H 0.8299 0.0743 0.9115 0.156 Uiso 0.43(2) 1 calc PR A 2
H61F H 0.7915 0.0423 0.8665 0.156 Uiso 0.43(2) 1 calc PR A 2
C62B C 0.7300(15) 0.183(2) 1.0034(10) 0.077(13) Uani 0.43(2) 1 d P A 2
H62D H 0.7395 0.1689 1.0341 0.116 Uiso 0.43(2) 1 calc PR A 2
H62E H 0.6960 0.2003 0.9917 0.116 Uiso 0.43(2) 1 calc PR A 2
H62F H 0.7528 0.2178 1.0020 0.116 Uiso 0.43(2) 1 calc PR A 2
C63 C 0.7842(6) 0.2494(8) 0.9010(5) 0.077(5) Uani 1 1 d . A .
H63A H 0.8173 0.2690 0.9166 0.116 Uiso 1 1 calc R . .
H63B H 0.7588 0.2824 0.8994 0.116 Uiso 1 1 calc R . .
H63C H 0.7802 0.2367 0.8711 0.116 Uiso 1 1 calc R . .
O71 O 0.5658(4) 0.2265(5) 0.5438(3) 0.065(3) Uani 1 1 d . . .
O72 O 0.4716(3) 0.1553(4) 0.5006(2) 0.049(2) Uani 1 1 d . . .
O73 O 0.5659(3) 0.0803(4) 0.5426(3) 0.053(2) Uani 1 1 d . . .
C71 C 0.6154(9) 0.2326(17) 0.5507(11) 0.232(18) Uani 1 1 d . . .
H71A H 0.6201 0.2736 0.5364 0.348 Uiso 1 1 calc R . .
H71B H 0.6255 0.1936 0.5381 0.348 Uiso 1 1 calc R . .
H71C H 0.6358 0.2350 0.5824 0.348 Uiso 1 1 calc R . .
C72 C 0.4199(6) 0.1673(10) 0.4865(5) 0.100(7) Uani 1 1 d . . .
H72A H 0.4040 0.1646 0.4543 0.150 Uiso 1 1 calc R . .
H72B H 0.4146 0.2120 0.4961 0.150 Uiso 1 1 calc R . .
H72C H 0.4054 0.1335 0.4993 0.150 Uiso 1 1 calc R . .
C73 C 0.5727(10) 0.0156(10) 0.5513(10) 0.178(14) Uani 1 1 d . . .
H73A H 0.5916 -0.0035 0.5354 0.267 Uiso 1 1 calc R . .
H73B H 0.5403 -0.0068 0.5417 0.267 Uiso 1 1 calc R . .
H73C H 0.5910 0.0091 0.5830 0.267 Uiso 1 1 calc R . .
O81 O 0.7001(3) -0.1125(4) 0.7971(3) 0.043(2) Uani 1 1 d . . .
O82 O 0.6162(3) -0.2110(4) 0.7530(3) 0.054(2) Uani 1 1 d . . .
O83 O 0.6535(3) -0.1384(4) 0.6972(2) 0.045(2) Uani 1 1 d . . .
C81 C 0.7471(5) -0.0985(8) 0.7924(4) 0.062(4) Uani 1 1 d . . .
H81A H 0.7750 -0.1056 0.8207 0.093 Uiso 1 1 calc R . .
H81B H 0.7472 -0.0519 0.7830 0.093 Uiso 1 1 calc R . .
H81C H 0.7503 -0.1286 0.7703 0.093 Uiso 1 1 calc R . .
C82 C 0.6454(8) -0.2562(10) 0.7874(8) 0.135(9) Uani 1 1 d . . .
H82A H 0.6311 -0.3013 0.7810 0.202 Uiso 1 1 calc R . .
H82B H 0.6455 -0.2409 0.8156 0.202 Uiso 1 1 calc R . .
H82C H 0.6795 -0.2572 0.7892 0.202 Uiso 1 1 calc R . .
C83 C 0.6378(6) -0.1161(9) 0.6531(5) 0.077(5) Uani 1 1 d . . .
H83A H 0.6566 -0.1396 0.6388 0.116 Uiso 1 1 calc R . .
H83B H 0.6435 -0.0677 0.6528 0.116 Uiso 1 1 calc R . .
H83C H 0.6023 -0.1256 0.6373 0.116 Uiso 1 1 calc R . .
N1 N 0.7329(4) -0.1280(5) 0.9156(3) 0.047(3) Uani 1 1 d . . .
C2 C 0.7264(5) -0.1114(7) 0.9519(4) 0.058(4) Uani 1 1 d . . .
H2 H 0.7174 -0.0667 0.9553 0.070 Uiso 1 1 calc R . .
C3 C 0.7323(5) -0.1578(7) 0.9853(5) 0.061(4) Uani 1 1 d . . .
H3 H 0.7271 -0.1440 1.0106 0.073 Uiso 1 1 calc R . .
C4 C 0.7459(5) -0.2246(7) 0.9819(4) 0.056(4) Uani 1 1 d . . .
C5 C 0.7516(7) -0.2385(8) 0.9416(5) 0.086(5) Uani 1 1 d . . .
H5 H 0.7596 -0.2830 0.9365 0.104 Uiso 1 1 calc R . .
C6 C 0.7460(7) -0.1908(7) 0.9101(5) 0.083(6) Uani 1 1 d . . .
H6 H 0.7513 -0.2022 0.8844 0.100 Uiso 1 1 calc R . .
O7 O 0.7272(4) -0.0825(5) 0.8835(3) 0.068(3) Uani 1 1 d . . .
O1S O 0.6103(9) 0.5779(11) 0.6492(8) 0.087(7) Uani 0.50 1 d P . .
C1S C 0.6487(18) 0.610(3) 0.653(2) 0.25(4) Uani 0.50 1 d P . .
H1S1 H 0.6542 0.6059 0.6255 0.374 Uiso 0.50 1 calc PR . .
H1S2 H 0.6775 0.5925 0.6775 0.374 Uiso 0.50 1 calc PR . .
H1S3 H 0.6443 0.6578 0.6581 0.374 Uiso 0.50 1 calc PR . .
O2S O 0.6287(16) 0.5729(13) 0.8221(11) 0.173(15) Uani 0.50 1 d P . .
O3S O 0.5000 -0.2535(18) 0.7500 0.39(3) Uani 1 2 d S . .
O4S O 0.5751(17) 0.713(2) 0.6701(15) 0.222(18) Uani 0.50 1 d PU . .
O5S O 0.5324(17) 0.566(2) 0.5672(16) 0.217(18) Uani 0.50 1 d PU . .
O6S O 0.480(2) 0.663(3) 0.4968(19) 0.25(4) Uani 0.47(6) 1 d PU . .
C5S C 0.527(3) 0.581(4) 0.517(3) 0.21(3) Uani 0.50 1 d PU . .
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 0.0000 0.0000 '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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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 109.7(4) . .
C16 W1 C12 87.6(4) . .
C18 W1 C12 145.2(4) . .
C16 W1 C14 146.2(4) . .
C18 W1 C14 84.2(4) . .
C12 W1 C14 98.0(4) . .
C16 W1 C11 141.1(4) . .
C18 W1 C11 74.9(4) . .
C12 W1 C11 73.1(4) . .
C14 W1 C11 71.4(4) . .
C16 W1 C15 71.7(4) . .
C18 W1 C15 79.3(4) . .
C12 W1 C15 78.0(4) . .
C14 W1 C15 142.0(4) . .
C11 W1 C15 71.4(4) . .
C16 W1 C17 76.4(5) . .
C18 W1 C17 70.7(4) . .
C12 W1 C17 144.0(4) . .
C14 W1 C17 79.8(4) . .
C11 W1 C17 136.8(4) . .
C15 W1 C17 124.9(4) . .
C16 W1 C13 75.6(4) . .
C18 W1 C13 140.2(4) . .
C12 W1 C13 72.3(4) . .
C14 W1 C13 74.6(4) . .
C11 W1 C13 126.5(4) . .
C15 W1 C13 136.2(4) . .
C17 W1 C13 72.6(4) . .
C27 W2 C26 75.4(6) . .
C27 W2 C21 140.8(4) . .
C26 W2 C21 135.3(5) . .
C27 W2 C22 146.0(4) . .
C26 W2 C22 81.7(6) . .
C21 W2 C22 72.3(4) . .
C27 W2 C24 90.8(6) . .
C26 W2 C24 145.2(5) . .
C21 W2 C24 73.8(4) . .
C22 W2 C24 94.1(4) . .
C27 W2 C25 105.8(5) . .
C26 W2 C25 70.5(5) . .
C21 W2 C25 73.4(4) . .
C22 W2 C25 89.5(4) . .
C24 W2 C25 144.2(4) . .
C27 W2 C23 75.7(5) . .
C26 W2 C23 72.5(5) . .
C21 W2 C23 129.9(4) . .
C22 W2 C23 73.5(4) . .
C24 W2 C23 73.2(4) . .
C25 W2 C23 141.1(4) . .
C27 W2 C28 70.4(4) . .
C26 W2 C28 122.6(5) . .
C21 W2 C28 71.5(4) . .
C22 W2 C28 143.5(4) . .
C24 W2 C28 80.0(4) . .
C25 W2 C28 76.3(4) . .
C23 W2 C28 136.1(4) . .
C38 W3 C33 71.2(5) . .
C38 W3 C32 142.1(4) . .
C33 W3 C32 71.3(4) . .
C38 W3 C31 136.5(4) . .
C33 W3 C31 127.9(4) . .
C32 W3 C31 74.2(4) . .
C38 W3 C34 78.8(4) . .
C33 W3 C34 74.0(4) . .
C32 W3 C34 96.4(4) . .
C31 W3 C34 72.4(4) . .
C38 W3 C37 77.2(5) . .
C33 W3 C37 76.4(5) . .
C32 W3 C37 88.4(5) . .
C31 W3 C37 140.0(4) . .
C34 W3 C37 146.5(4) . .
C38 W3 C35 72.3(4) . .
C33 W3 C35 140.7(4) . .
C32 W3 C35 145.3(4) . .
C31 W3 C35 73.2(4) . .
C34 W3 C35 85.0(4) . .
C37 W3 C35 109.3(5) . .
C38 W3 C36 123.4(4) . .
C33 W3 C36 138.1(4) . .
C32 W3 C36 82.6(4) . .
C31 W3 C36 71.6(4) . .
C34 W3 C36 142.8(4) . .
C37 W3 C36 70.6(4) . .
C35 W3 C36 76.1(4) . .
N31 Co4 N31 89.6(5) . 2_656
N31 Co4 N11 89.2(3) . .
N31 Co4 N11 93.6(3) 2_656 .
N31 Co4 N11 93.6(3) . 2_656
N31 Co4 N11 89.2(3) 2_656 2_656
N11 Co4 N11 176.0(5) . 2_656
N31 Co4 N21 175.2(3) . .
N31 Co4 N21 88.1(4) 2_656 .
N11 Co4 N21 86.8(3) . .
N11 Co4 N21 90.5(3) 2_656 .
N31 Co4 N21 88.1(4) . 2_656
N31 Co4 N21 175.2(3) 2_656 2_656
N11 Co4 N21 90.5(3) . 2_656
N11 Co4 N21 86.8(3) 2_656 2_656
N21 Co4 N21 94.5(5) . 2_656
N28 Co5 O53 175.9(4) 2_656 .
N28 Co5 N25 94.5(4) 2_656 .
O53 Co5 N25 88.2(4) . .
N28 Co5 N14 92.3(4) 2_656 .
O53 Co5 N14 90.6(4) . .
N25 Co5 N14 92.6(4) . .
N28 Co5 O52 92.1(4) 2_656 .
O53 Co5 O52 84.9(4) . .
N25 Co5 O52 89.9(4) . .
N14 Co5 O52 174.8(4) . .
N28 Co5 O51 89.3(4) 2_656 .
O53 Co5 O51 87.8(4) . .
N25 Co5 O51 174.9(4) . .
N14 Co5 O51 90.5(4) . .
O52 Co5 O51 86.7(4) . .
O62 Co6 N35 89.4(4) . 2_656
O62 Co6 O63 85.2(3) . .
N35 Co6 O63 173.2(3) 2_656 .
O62 Co6 N22 93.4(4) . .
N35 Co6 N22 92.8(4) 2_656 .
O63 Co6 N22 91.5(4) . .
O62 Co6 N12 173.7(4) . .
N35 Co6 N12 95.6(4) 2_656 .
O63 Co6 N12 89.6(3) . .
N22 Co6 N12 90.3(4) . .
O62 Co6 O61 86.3(4) . .
N35 Co6 O61 86.3(4) 2_656 .
O63 Co6 O61 89.3(3) . .
N22 Co6 O61 179.1(4) . .
N12 Co6 O61 90.2(4) . .
N18 Co7 O72 175.9(3) . .
N18 Co7 N24 93.8(4) . 2_656
O72 Co7 N24 90.0(3) . 2_656
N18 Co7 O71 92.2(4) . .
O72 Co7 O71 86.2(4) . .
N24 Co7 O71 90.8(4) 2_656 .
N18 Co7 N34 90.9(4) . .
O72 Co7 N34 90.5(3) . .
N24 Co7 N34 92.4(4) 2_656 .
O71 Co7 N34 175.5(4) . .
N18 Co7 O73 89.1(4) . .
O72 Co7 O73 87.0(3) . .
N24 Co7 O73 175.1(3) 2_656 .
O71 Co7 O73 85.1(4) . .
N34 Co7 O73 91.6(3) . .
N36 Co8 O82 90.0(3) 2_656 .
N36 Co8 N32 90.8(4) 2_656 .
O82 Co8 N32 89.8(3) . .
N36 Co8 O81 86.6(3) 2_656 .
O82 Co8 O81 89.7(3) . .
N32 Co8 O81 177.4(3) . .
N36 Co8 O83 173.4(3) 2_656 .
O82 Co8 O83 84.0(3) . .
N32 Co8 O83 91.9(3) . .
O81 Co8 O83 90.6(3) . .
N36 Co8 N15 98.0(3) 2_656 .
O82 Co8 N15 171.7(3) . .
N32 Co8 N15 92.2(3) . .
O81 Co8 N15 88.6(3) . .
O83 Co8 N15 87.9(3) . .
N11 C11 W1 176.6(9) . .
C11 N11 Co4 176.2(9) . .
N12 C12 W1 176.4(9) . .
C12 N12 Co6 172.9(9) . .
N13 C13 W1 176.8(11) . .
N14 C14 W1 179.0(9) . .
C14 N14 Co5 172.6(9) . .
N15 C15 W1 176.5(9) . .
C15 N15 Co8 172.6(9) . .
N16 C16 W1 177.9(12) . .
N17 C17 W1 178.4(13) . .
N18 C18 W1 175.8(9) . .
C18 N18 Co7 176.5(9) . .
N21 C21 W2 176.4(9) . .
C21 N21 Co4 175.2(8) . .
N22 C22 W2 179.4(10) . .
C22 N22 Co6 173.8(9) . .
N23 C23 W2 179.5(12) . .
N24 C24 W2 175.0(10) . .
C24 N24 Co7 173.9(9) . 2_656
N25 C25 W2 176.5(10) . .
C25 N25 Co5 176.8(10) . .
N26 C26 W2 177.5(19) . .
N27 C27 W2 176.3(16) . .
N28 C28 W2 177.2(9) . .
C28 N28 Co5 175.9(10) . 2_656
N31 C31 W3 178.4(9) . .
C31 N31 Co4 179.4(9) . .
N32 C32 W3 174.4(9) . .
C32 N32 Co8 169.5(9) . .
N33 C33 W3 179.5(13) . .
N34 C34 W3 178.0(10) . .
C34 N34 Co7 173.5(9) . .
N35 C35 W3 178.2(10) . .
C35 N35 Co6 178.3(10) . 2_656
N36 C36 W3 176.5(9) . .
C36 N36 Co8 177.3(9) . 2_656
N37 C37 W3 178.2(14) . .
N38 C38 W3 178.1(13) . .
C51 O51 Co5 123.6(10) . .
C52 O52 Co5 121.9(17) . .
C53 O53 Co5 126.4(8) . .
C61A O61 C61B 73(2) . .
C61A O61 Co6 126.3(11) . .
C61B O61 Co6 121.9(17) . .
C62A O62 C62B 58.5(19) . .
C62A O62 Co6 123.9(13) . .
C62B O62 Co6 124.0(16) . .
C63 O63 Co6 127.0(8) . .
C71 O71 Co7 131.5(14) . .
C72 O72 Co7 128.8(8) . .
C73 O73 Co7 129.4(10) . .
C81 O81 Co8 126.7(7) . .
C82 O82 Co8 129.3(10) . .
C83 O83 Co8 127.5(7) . .
C2 N1 C6 120.3(11) . .
C2 N1 O7 121.5(11) . .
C6 N1 O7 118.1(11) . .
N1 C2 C3 122.1(13) . .
C2 C3 C4 120.9(12) . .
C3 C4 C5 113.4(12) . .
C3 C4 C4 122.1(14) . 7_647
C5 C4 C4 124.5(16) . 7_647
C6 C5 C4 123.4(14) . .
N1 C6 C5 119.8(13) . .
C5 C6 H6 119.5 . .
C3 C2 H2 119.5 . .
N1 C6 H6 119.8 . .
N1 C2 H2 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 C16 2.141(10) .
W1 C18 2.143(11) .
W1 C12 2.153(11) .
W1 C14 2.153(11) .
W1 C11 2.163(10) .
W1 C15 2.165(10) .
W1 C17 2.168(11) .
W1 C13 2.190(12) .
W2 C27 2.131(14) .
W2 C26 2.150(14) .
W2 C21 2.153(10) .
W2 C22 2.158(12) .
W2 C24 2.163(11) .
W2 C25 2.167(12) .
W2 C23 2.171(12) .
W2 C28 2.174(12) .
W3 C38 2.132(11) .
W3 C33 2.140(11) .
W3 C32 2.148(11) .
W3 C31 2.151(11) .
W3 C34 2.161(11) .
W3 C37 2.162(13) .
W3 C35 2.167(11) .
W3 C36 2.181(10) .
Co4 N31 2.085(9) .
Co4 N31 2.085(9) 2_656
Co4 N11 2.090(8) .
Co4 N11 2.090(8) 2_656
Co4 N21 2.092(9) .
Co4 N21 2.092(9) 2_656
Co5 N28 2.082(10) 2_656
Co5 O53 2.088(8) .
Co5 N25 2.095(10) .
Co5 N14 2.099(9) .
Co5 O52 2.102(9) .
Co5 O51 2.116(9) .
Co6 O62 2.099(9) .
Co6 N35 2.101(9) 2_656
Co6 O63 2.101(7) .
Co6 N22 2.106(10) .
Co6 N12 2.110(10) .
Co6 O61 2.118(8) .
Co7 N18 2.081(10) .
Co7 O72 2.090(7) .
Co7 N24 2.101(9) 2_656
Co7 O71 2.103(8) .
Co7 N34 2.104(10) .
Co7 O73 2.120(8) .
Co8 N36 2.086(9) 2_656
Co8 O82 2.097(8) .
Co8 N32 2.110(9) .
Co8 O81 2.110(7) .
Co8 O83 2.127(7) .
Co8 N15 2.128(9) .
C11 N11 1.123(12) .
C12 N12 1.125(12) .
C13 N13 1.131(14) .
C14 N14 1.139(13) .
C15 N15 1.131(12) .
C16 N16 1.115(13) .
C17 N17 1.128(13) .
C18 N18 1.164(13) .
C21 N21 1.129(12) .
C22 N22 1.157(13) .
C23 N23 1.141(14) .
C24 N24 1.132(12) .
N24 Co7 2.101(9) 2_656
C25 N25 1.138(13) .
C26 N26 1.125(17) .
C27 N27 1.169(17) .
C28 N28 1.136(13) .
N28 Co5 2.082(10) 2_656
C31 N31 1.140(12) .
C32 N32 1.158(13) .
C33 N33 1.143(13) .
C34 N34 1.141(12) .
C35 N35 1.131(13) .
N35 Co6 2.101(9) 2_656
C36 N36 1.136(12) .
N36 Co8 2.086(9) 2_656
C37 N37 1.143(16) .
C38 N38 1.136(15) .
O51 C51 1.39(2) .
O52 C52 1.32(3) .
O53 C53 1.421(15) .
O61 C61A 1.51(3) .
O61 C61B 1.56(4) .
O62 C62A 1.37(3) .
O62 C62B 1.50(3) .
O63 C63 1.415(16) .
O71 C71 1.36(2) .
O72 C72 1.390(15) .
O73 C73 1.29(2) .
O81 C81 1.444(13) .
O82 C82 1.41(2) .
O83 C83 1.385(15) .
N1 C2 1.305(15) .
N1 C6 1.316(16) .
N1 O7 1.327(12) .
C2 C3 1.367(17) .
C3 C4 1.380(17) .
C4 C5 1.404(17) .
C4 C4 1.48(2) 7_647
C5 C6 1.346(19) .
O1S C1S 1.24(5) .
O5S C5S 1.61(7) .
C2 H2 0.9300 .
C3 H3 0.9300 .
C5 H5 0.9300 .
C6 H6 0.9300 .
