# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p-1
_database_code_depnum_ccdc_archive 'CCDC 1838628'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_p-1                 
;
PROBLEM: D-H Without Acceptor       O1       --H1A            Please Check
RESPONSE: Response: The structure contains severely large voids filled with disordered solvent. 
;
_vrf_PLAT990_p-1                 
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note
RESPONSE: Response: The structure contains severely large voids filled with disordered solvent. 
;
# Added during the CSD deposition process: Friday 20 April 2018 12:36 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
penta(isonicotinato)-(acetato)-di(?3-hydroxo)-tetra-cobalt(ii)
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C32H29N5O17Co4
_chemical_formula_sum            'C64 H50 Co8 N10 O28'
_chemical_formula_weight         1878.58

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'
O O 0.0106 0.0060 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.262
_cell_length_b                   18.495
_cell_length_c                   22.258
_cell_angle_alpha                89.11
_cell_angle_beta                 76.32
_cell_angle_gamma                89.97
_cell_volume                     5303.9
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7370
_cell_measurement_theta_min      2.9155
_cell_measurement_theta_max      29.2878

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.176
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1888
_exptl_absorpt_coefficient_mu    1.280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_T_max  0.690
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.2375
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36089
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_sigmaI/netI    0.1528
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.92
_diffrn_reflns_theta_max         26.00
_reflns_number_total             20864
_reflns_number_gt                12046
_reflns_threshold_expression     >2sigma(I)

__computing_data_collection      'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 During the refinement, the command 'omit-3 50' was used to omit the weak reflection above 50 degree. During the refinement, the command "ISOR" was used to restrain  C33 atom with ADP problem. Furthermore, the bond lengths  and angles of -OH group were also fixed with restrained commands  "DFIX";
 In the final refinement, the contributions of disordered solvent to the structure factors in compound 1 were removed with the SQUEEZE program and the crystal structure was then further refined with new hkl file generated by the SQUEEZE calculation. Based on the SQUEEZE calculation results, elemental analysis and the TG analysis, another 2 water molecules were added directly to the final molecular formula.,SQUEEZE
;
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.009 0.014 0.000 1194 248 ' '
2 -0.053 -0.036 0.500 1162 241 ' '
_platon_squeeze_details          ?

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1003P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         20720
_refine_ls_number_parameters     1005
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0788
_refine_ls_wR_factor_ref         0.2133
_refine_ls_wR_factor_gt          0.1945
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_restrained_S_all      0.944
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

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
Co1 Co 0.00038(5) 0.61172(3) 0.73261(3) 0.02245(16) Uani 1 1 d . . .
Co2 Co -0.11164(5) 0.64339(3) 0.62235(3) 0.02427(16) Uani 1 1 d . . .
Co3 Co 0.00626(5) 0.77102(3) 0.71073(3) 0.02235(16) Uani 1 1 d D . .
Co4 Co 0.21584(5) 0.71432(3) 0.62703(3) 0.02187(16) Uani 1 1 d . . .
Co5 Co 0.27739(5) 0.21600(3) 0.87696(3) 0.02252(16) Uani 1 1 d D . .
Co6 Co 0.47548(5) 0.27106(3) 0.78336(3) 0.02211(16) Uani 1 1 d D . .
Co7 Co 0.61191(5) 0.14329(3) 0.86593(3) 0.02533(17) Uani 1 1 d . . .
Co8 Co 0.47808(5) 0.11084(3) 0.76617(3) 0.02238(16) Uani 1 1 d D . .
C1 C 0.1977(5) 0.5234(3) 0.7296(3) 0.0385(15) Uani 1 1 d . . .
H1 H 0.2271 0.5562 0.6982 0.046 Uiso 1 1 calc R . .
C2 C 0.2584(5) 0.4685(3) 0.7438(2) 0.0388(15) Uani 1 1 d . . .
H2 H 0.3275 0.4650 0.7226 0.047 Uiso 1 1 calc R . .
C3 C 0.2169(4) 0.4188(3) 0.7895(2) 0.0259(12) Uani 1 1 d . . .
C4 C 0.1140(5) 0.4287(3) 0.8204(3) 0.0447(17) Uani 1 1 d . . .
H4 H 0.0824 0.3968 0.8519 0.054 Uiso 1 1 calc R . .
C5 C 0.0600(5) 0.4848(3) 0.8046(3) 0.0467(17) Uani 1 1 d . . .
H5 H -0.0080 0.4914 0.8269 0.056 Uiso 1 1 calc R . .
C6 C 0.2791(4) 0.3557(3) 0.8046(2) 0.0268(12) Uani 1 1 d . . .
C7 C 0.1174(4) 0.5744(2) 0.5977(2) 0.0251(12) Uani 1 1 d . . .
C8 C -0.1802(4) 0.5227(3) 0.7187(2) 0.0308(13) Uani 1 1 d . . .
C9 C -0.0588(4) 0.7083(3) 0.8414(2) 0.0308(13) Uani 1 1 d . . .
C10 C -0.2039(5) 0.5403(3) 0.5444(3) 0.0397(15) Uani 1 1 d . . .
H10 H -0.2589 0.5418 0.5792 0.048 Uiso 1 1 calc R . .
C11 C -0.2054(5) 0.4903(3) 0.4988(2) 0.0387(15) Uani 1 1 d . . .
H11 H -0.2614 0.4587 0.5030 0.046 Uiso 1 1 calc R . .
C12 C -0.1252(4) 0.4873(3) 0.4479(2) 0.0281(13) Uani 1 1 d . . .
C13 C -0.0458(4) 0.5374(3) 0.4398(2) 0.0263(12) Uani 1 1 d . . .
H13 H 0.0082 0.5383 0.4044 0.032 Uiso 1 1 calc R . .
C14 C -0.0505(4) 0.5865(3) 0.4871(2) 0.0305(13) Uani 1 1 d . . .
H14 H 0.0015 0.6214 0.4816 0.037 Uiso 1 1 calc R . .
C15 C -0.3276(4) 0.6841(3) 0.6748(3) 0.0452(17) Uani 1 1 d D . .
C16 C 0.0294(4) 0.7683(3) 0.5700(2) 0.0305(13) Uani 1 1 d . . .
C17 C 0.0524(7) 0.8306(4) 0.5233(3) 0.091(3) Uani 1 1 d . . .
H17A H 0.1199 0.8501 0.5221 0.136 Uiso 1 1 calc R . .
H17B H 0.0011 0.8676 0.5351 0.136 Uiso 1 1 calc R . .
H17C H 0.0507 0.8134 0.4830 0.136 Uiso 1 1 calc R . .
C18 C 0.2053(4) 0.8557(3) 0.6942(2) 0.0262(12) Uani 1 1 d . . .
C19 C 0.2645(5) 0.9186(3) 0.7110(2) 0.0339(14) Uani 1 1 d . . .
C20 C 0.3672(5) 0.9297(3) 0.6805(3) 0.0512(18) Uani 1 1 d . . .
H20 H 0.3996 0.8989 0.6492 0.061 Uiso 1 1 calc R . .
C21 C 0.4208(5) 0.9870(3) 0.6972(3) 0.0477(17) Uani 1 1 d . . .
H21 H 0.4884 0.9957 0.6746 0.057 Uiso 1 1 calc R . .
C22 C 0.2814(5) 1.0203(3) 0.7715(3) 0.0489(18) Uani 1 1 d . . .
H22 H 0.2508 1.0521 0.8024 0.059 Uiso 1 1 calc R . .
C23 C 0.2208(5) 0.9658(3) 0.7573(3) 0.0436(16) Uani 1 1 d . . .
H23 H 0.1517 0.9608 0.7785 0.052 Uiso 1 1 calc R . .
C24 C 0.2779(6) 0.7103(3) 0.4855(2) 0.0530(19) Uani 1 1 d . . .
H24 H 0.2242 0.6767 0.4926 0.064 Uiso 1 1 calc R . .
C25 C 0.3328(6) 0.7229(3) 0.4256(3) 0.059(2) Uani 1 1 d . . .
H25 H 0.3198 0.6946 0.3941 0.071 Uiso 1 1 calc R . .
C26 C 0.4057(4) 0.7761(3) 0.4119(2) 0.0310(14) Uani 1 1 d . . .
C27 C 0.4215(6) 0.8151(4) 0.4600(3) 0.066(2) Uani 1 1 d . . .
H27 H 0.4670 0.8542 0.4531 0.079 Uiso 1 1 calc R . .
C28 C 0.3681(5) 0.7955(3) 0.5204(2) 0.0494(18) Uani 1 1 d . . .
H28 H 0.3835 0.8206 0.5530 0.059 Uiso 1 1 calc R . .
C29 C 0.4358(6) 0.6543(4) 0.6087(3) 0.066(2) Uani 1 1 d . . .
H29 H 0.4219 0.6338 0.5735 0.079 Uiso 1 1 calc R . .
C30 C 0.5398(5) 0.6549(4) 0.6155(3) 0.062(2) Uani 1 1 d . . .
H30 H 0.5931 0.6368 0.5845 0.074 Uiso 1 1 calc R . .
C31 C 0.5607(4) 0.6819(3) 0.6671(3) 0.0433(16) Uani 1 1 d . . .
C32 C 0.4810(5) 0.7040(4) 0.7106(3) 0.063(2) Uani 1 1 d . . .
H32 H 0.4933 0.7204 0.7475 0.076 Uiso 1 1 calc R . .
C33 C 0.3785(5) 0.7039(4) 0.7034(3) 0.0512(16) Uani 1 1 d U . .
H33 H 0.3243 0.7192 0.7352 0.061 Uiso 1 1 calc R . .
C34 C 0.1056(5) 0.1857(4) 0.8201(3) 0.0486(18) Uani 1 1 d . . .
C35 C 0.1455(6) 0.1960(3) 1.0086(3) 0.055(2) Uani 1 1 d . . .
H35 H 0.1389 0.1498 0.9942 0.066 Uiso 1 1 calc R . .
C36 C 0.1031(7) 0.2094(3) 1.0701(3) 0.070(3) Uani 1 1 d . . .
H36 H 0.0749 0.1716 1.0968 0.084 Uiso 1 1 calc R . .
C37 C 0.1025(5) 0.2770(3) 1.0916(2) 0.0320(14) Uani 1 1 d . . .
C38 C 0.1391(7) 0.3295(4) 1.0482(3) 0.067(2) Uani 1 1 d . . .
H38 H 0.1332 0.3779 1.0593 0.080 Uiso 1 1 calc R . .
C39 C 0.1840(7) 0.3122(4) 0.9892(3) 0.070(3) Uani 1 1 d . . .
H39 H 0.2081 0.3499 0.9613 0.084 Uiso 1 1 calc R . .
C40 C 0.3800(4) 0.0769(3) 0.9073(2) 0.0252(12) Uani 1 1 d . . .
C41 C 0.3738(4) 0.0159(3) 0.9547(2) 0.0272(13) Uani 1 1 d . . .
C42 C 0.3020(5) 0.0203(3) 1.0117(3) 0.0482(18) Uani 1 1 d . . .
H42 H 0.2531 0.0572 1.0184 0.058 Uiso 1 1 calc R . .
C43 C 0.3033(5) -0.0294(3) 1.0575(3) 0.0521(19) Uani 1 1 d . . .
H43 H 0.2543 -0.0259 1.0949 0.063 Uiso 1 1 calc R . .
C44 C 0.4390(5) -0.0907(3) 0.9955(2) 0.0361(15) Uani 1 1 d . . .
H44 H 0.4840 -0.1299 0.9891 0.043 Uiso 1 1 calc R . .
C45 C 0.4425(4) -0.0411(3) 0.9474(2) 0.0321(14) Uani 1 1 d . . .
H45 H 0.4913 -0.0464 0.9101 0.039 Uiso 1 1 calc R . .
C46 C 0.6708(5) 0.3598(3) 0.7992(3) 0.0451(16) Uani 1 1 d . . .
H46 H 0.6764 0.3253 0.8290 0.054 Uiso 1 1 calc R . .
C47 C 0.7457(5) 0.4114(3) 0.7845(3) 0.0479(17) Uani 1 1 d . . .
H47 H 0.8008 0.4117 0.8037 0.058 Uiso 1 1 calc R . .
C48 C 0.7384(4) 0.4641(3) 0.7402(2) 0.0316(13) Uani 1 1 d . . .
C49 C 0.6556(4) 0.4622(3) 0.7137(3) 0.0411(16) Uani 1 1 d . . .
H49 H 0.6484 0.4971 0.6844 0.049 Uiso 1 1 calc R . .
C50 C 0.5816(5) 0.4072(3) 0.7312(3) 0.0464(17) Uani 1 1 d . . .
H50 H 0.5254 0.4064 0.7130 0.056 Uiso 1 1 calc R . .
C51 C 0.5361(4) 0.2103(3) 0.6544(2) 0.0263(12) Uani 1 1 d . . .
C52 C 0.4802(4) 0.2690(3) 0.9227(2) 0.0286(13) Uani 1 1 d . . .
C53 C 0.4636(8) 0.3257(5) 0.9679(4) 0.109(3) Uani 1 1 d . . .
H53A H 0.4513 0.3046 1.0087 0.164 Uiso 1 1 calc R . .
H53B H 0.4045 0.3539 0.9642 0.164 Uiso 1 1 calc R . .
H53C H 0.5239 0.3562 0.9608 0.164 Uiso 1 1 calc R . .
C54 C 0.8322(5) 0.1762(4) 0.7940(3) 0.056(2) Uani 1 1 d . . .
H54 H 0.8023 0.1726 0.7603 0.067 Uiso 1 1 calc R . .
C55 C 0.9422(5) 0.1754(4) 0.7843(3) 0.058(2) Uani 1 1 d . . .
H55 H 0.9830 0.1665 0.7450 0.069 Uiso 1 1 calc R . .
C56 C 0.9864(5) 0.1870(3) 0.8295(3) 0.0458(17) Uani 1 1 d . . .
C57 C 0.9267(6) 0.1966(5) 0.8868(3) 0.073(2) Uani 1 1 d . . .
H57 H 0.9567 0.2028 0.9201 0.088 Uiso 1 1 calc R . .
C58 C 0.8159(6) 0.1969(4) 0.8956(4) 0.062(2) Uani 1 1 d . . .
H58 H 0.7744 0.2079 0.9342 0.074 Uiso 1 1 calc R . .
C59 C 0.6671(5) 0.0232(3) 0.7718(2) 0.0328(14) Uani 1 1 d . . .
C60 C 0.7470(5) -0.0349(3) 0.7498(3) 0.0372(15) Uani 1 1 d . . .
C61 C 0.8318(5) -0.0372(3) 0.7737(3) 0.0493(17) Uani 1 1 d . . .
H61 H 0.8411 -0.0029 0.8021 0.059 Uiso 1 1 calc R . .
C62 C 0.9053(5) -0.0918(3) 0.7552(3) 0.0462(16) Uani 1 1 d . . .
H62 H 0.9646 -0.0918 0.7706 0.055 Uiso 1 1 calc R . .
C63 C 0.8108(5) -0.1407(3) 0.6938(3) 0.0467(17) Uani 1 1 d . . .
H63 H 0.8019 -0.1762 0.6663 0.056 Uiso 1 1 calc R . .
C64 C 0.7356(5) -0.0875(3) 0.7086(3) 0.0404(15) Uani 1 1 d . . .
H64 H 0.6785 -0.0873 0.6911 0.048 Uiso 1 1 calc R . .
N1 N 0.0994(4) 0.5316(2) 0.75848(18) 0.0280(11) Uani 1 1 d . . .
N2 N -0.1229(4) 0.5874(2) 0.53910(19) 0.0305(11) Uani 1 1 d . . .
N3 N 0.3812(4) 1.0305(2) 0.74371(18) 0.0287(11) Uani 1 1 d . . .
N4 N 0.2980(4) 0.7440(2) 0.53375(18) 0.0317(12) Uani 1 1 d . . .
N5 N 0.3595(4) 0.6813(2) 0.6499(2) 0.0368(12) Uani 1 1 d . . .
N6 N 0.1959(4) 0.2462(2) 0.96843(19) 0.0339(12) Uani 1 1 d . . .
N7 N 0.5880(4) 0.3554(2) 0.77297(18) 0.0302(11) Uani 1 1 d . . .
N8 N 0.7720(4) 0.1821(2) 0.8502(2) 0.0393(12) Uani 1 1 d . . .
N9 N 0.8941(4) -0.1439(2) 0.7163(2) 0.0306(11) Uani 1 1 d . . .
N10 N 0.3732(3) -0.0836(2) 1.0505(2) 0.0326(11) Uani 1 1 d . . .
O1 O 0.1174(3) 0.68816(16) 0.71030(14) 0.0205(8) Uani 1 1 d D . .
H1A H 0.144(3) 0.701(2) 0.7372(17) 0.031 Uiso 1 1 d D . .
O2 O -0.0924(3) 0.68887(16) 0.70073(14) 0.0213(8) Uani 1 1 d D . .
H2A H -0.154(3) 0.685(3) 0.725(2) 0.032 Uiso 1 1 d D . .
O3 O 0.3661(2) 0.18831(16) 0.79213(14) 0.0207(8) Uani 1 1 d D . .
H3A H 0.330(2) 0.2004(18) 0.7690(13) 0.031 Uiso 1 1 d D . .
O4 O 0.5782(3) 0.18945(17) 0.78952(15) 0.0235(8) Uani 1 1 d D . .
H4A H 0.634(3) 0.188(3) 0.765(2) 0.035 Uiso 1 1 d D . .
O5 O 0.3686(3) 0.34903(17) 0.77404(16) 0.0312(9) Uani 1 1 d . . .
O6 O 0.2316(3) 0.31582(18) 0.84858(15) 0.0317(9) Uani 1 1 d . . .
O7 O 0.1966(3) 0.61343(18) 0.59142(15) 0.0322(9) Uani 1 1 d . . .
O8 O 0.0313(3) 0.58146(18) 0.63590(15) 0.0289(9) Uani 1 1 d . . .
O9 O -0.1184(3) 0.53477(19) 0.75215(17) 0.0355(10) Uani 1 1 d . . .
O10 O -0.1852(3) 0.55482(19) 0.67041(17) 0.0391(10) Uani 1 1 d . . .
O11 O -0.0449(3) 0.64347(18) 0.82514(15) 0.0385(11) Uani 1 1 d . . .
O12 O -0.0412(3) 0.76421(19) 0.80719(15) 0.0362(10) Uani 1 1 d . . .
O13 O -0.0369(3) 0.7219(2) 0.56246(16) 0.0400(10) Uani 1 1 d . . .
O14 O 0.0736(3) 0.7687(2) 0.61321(15) 0.0308(9) Uani 1 1 d . . .
O15 O -0.2590(3) 0.6835(2) 0.62619(18) 0.0418(11) Uani 1 1 d . . .
O16 O -0.3129(3) 0.6899(3) 0.72742(19) 0.0593(14) Uani 1 1 d . . .
O17 O 0.2546(3) 0.81514(18) 0.65293(16) 0.0334(10) Uani 1 1 d . . .
O18 O 0.1122(3) 0.84917(18) 0.72222(17) 0.0355(10) Uani 1 1 d . . .
O19 O 0.1375(3) 0.1731(2) 0.86578(18) 0.0459(11) Uani 1 1 d . . .
O20 O 0.1585(4) 0.1968(3) 0.7672(2) 0.0737(16) Uani 1 1 d . . .
O21 O 0.4235(3) 0.27164(19) 0.88374(15) 0.0304(9) Uani 1 1 d . . .
O22 O 0.5470(3) 0.2239(2) 0.92398(16) 0.0415(11) Uani 1 1 d . . .
O23 O 0.3089(3) 0.1194(2) 0.91680(15) 0.0370(10) Uani 1 1 d . . .
O24 O 0.4612(3) 0.07833(19) 0.86326(14) 0.0290(9) Uani 1 1 d . . .
O25 O 0.5168(3) 0.14502(19) 0.67175(15) 0.0334(10) Uani 1 1 d . . .
O26 O 0.5202(3) 0.26393(19) 0.68679(15) 0.0355(10) Uani 1 1 d . . .
O27 O 0.6788(3) 0.05584(19) 0.81687(17) 0.0369(10) Uani 1 1 d . . .
O28 O 0.5980(3) 0.03447(19) 0.74201(17) 0.0396(10) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O1 2.066(3) . ?
Co1 O9 2.087(4) . ?
Co1 O11 2.097(3) . ?
Co1 O2 2.106(3) . ?
Co1 N1 2.141(4) . ?
Co1 O8 2.176(3) . ?
Co2 O2 2.018(3) . ?
Co2 O13 2.046(4) . ?
Co2 O10 2.057(4) . ?
Co2 O15 2.074(4) . ?
Co2 N2 2.172(4) . ?
Co2 O8 2.292(4) . ?
Co3 O2 2.055(3) . ?
Co3 O18 2.077(4) . ?
Co3 O12 2.091(3) . ?
Co3 O1 2.124(3) . ?
Co3 O14 2.144(3) . ?
Co3 N9 2.149(4) 1_465 ?
Co4 O1 2.050(3) . ?
Co4 O17 2.061(3) . ?
Co4 O7 2.078(3) . ?
Co4 N4 2.166(4) . ?
Co4 N5 2.170(5) . ?
Co4 O14 2.219(4) . ?
Co5 O3 2.047(3) . ?
Co5 O23 2.068(4) . ?
Co5 O6 2.078(3) . ?
Co5 O19 2.088(4) . ?
Co5 N6 2.149(4) . ?
Co5 O21 2.233(4) . ?
Co6 O4 2.057(3) . ?
Co6 O5 2.063(3) . ?
Co6 O3 2.085(3) . ?
Co6 O26 2.096(3) . ?
Co6 N7 2.132(4) . ?
Co6 O21 2.177(3) . ?
Co7 O4 2.033(3) . ?
Co7 O22 2.040(4) . ?
Co7 O27 2.047(3) . ?
Co7 N8 2.188(5) . ?
Co7 N10 2.198(4) 2_657 ?
Co7 O24 2.346(4) . ?
Co8 O3 2.052(3) . ?
Co8 O28 2.105(4) . ?
Co8 N3 2.106(4) 1_545 ?
Co8 O4 2.121(3) . ?
Co8 O25 2.128(3) . ?
Co8 O24 2.194(3) . ?
C1 N1 1.320(7) . ?
C1 C2 1.374(8) . ?
C2 C3 1.374(7) . ?
C3 C4 1.388(8) . ?
C3 C6 1.506(7) . ?
C4 C5 1.349(8) . ?
C5 N1 1.338(7) . ?
C6 O5 1.228(6) . ?
C6 O6 1.260(6) . ?
C7 O7 1.254(6) . ?
C7 O8 1.261(6) . ?
C7 C12 1.527(7) 2_566 ?
C8 O10 1.235(6) . ?
C8 O9 1.254(7) . ?
C8 C48 1.519(7) 1_455 ?
C9 O11 1.260(6) . ?
C9 O12 1.262(6) . ?
C9 C37 1.495(7) 2_567 ?
C10 N2 1.365(7) . ?
C10 C11 1.389(7) . ?
C11 C12 1.360(7) . ?
C12 C13 1.381(7) . ?
C12 C7 1.527(7) 2_566 ?
C13 C14 1.391(7) . ?
C14 N2 1.318(6) . ?
C15 O15 1.237(6) . ?
C15 O16 1.238(7) . ?
C15 C31 1.531(7) 1_455 ?
C16 O14 1.240(6) . ?
C16 O13 1.269(7) . ?
C16 C17 1.522(8) . ?
C18 O18 1.249(6) . ?
C18 O17 1.254(6) . ?
C18 C19 1.504(7) . ?
C19 C23 1.380(7) . ?
C19 C20 1.384(8) . ?
C20 C21 1.381(8) . ?
C21 N3 1.327(7) . ?
C22 N3 1.334(8) . ?
C22 C23 1.375(8) . ?
C24 N4 1.329(7) . ?
C24 C25 1.376(8) . ?
C25 C26 1.359(8) . ?
C26 C27 1.358(8) . ?
C26 C51 1.511(7) 2_666 ?
C27 C28 1.406(8) . ?
C28 N4 1.312(7) . ?
C29 N5 1.300(8) . ?
C29 C30 1.424(10) . ?
C30 C31 1.346(9) . ?
C31 C32 1.323(8) . ?
C31 C15 1.531(7) 1_655 ?
C32 C33 1.407(9) . ?
C33 N5 1.346(8) . ?
C34 O19 1.209(7) . ?
C34 O20 1.234(7) . ?
C34 C56 1.545(9) 1_455 ?
C35 N6 1.341(7) . ?
C35 C36 1.377(8) . ?
C36 C37 1.346(8) . ?
C37 C38 1.364(8) . ?
C37 C9 1.495(7) 2_567 ?
C38 C39 1.351(8) . ?
C39 N6 1.308(7) . ?
C40 O23 1.210(6) . ?
C40 O24 1.273(6) . ?
C40 C41 1.520(7) . ?
C41 C45 1.380(7) . ?
C41 C42 1.397(7) . ?
C42 C43 1.366(8) . ?
C43 N10 1.350(7) . ?
C44 N10 1.332(7) . ?
C44 C45 1.392(7) . ?
C46 C47 1.357(8) . ?
C46 N7 1.362(8) . ?
C47 C48 1.394(8) . ?
C48 C49 1.365(8) . ?
C48 C8 1.519(7) 1_655 ?
C49 C50 1.399(8) . ?
C50 N7 1.340(7) . ?
C51 O26 1.224(6) . ?
C51 O25 1.270(6) . ?
C51 C26 1.511(7) 2_666 ?
C52 O22 1.222(6) . ?
C52 O21 1.275(6) . ?
C52 C53 1.445(9) . ?
C54 N8 1.321(8) . ?
C54 C55 1.424(9) . ?
C55 C56 1.300(9) . ?
C56 C57 1.348(9) . ?
C56 C34 1.545(9) 1_655 ?
C57 C58 1.436(10) . ?
C58 N8 1.312(8) . ?
C59 O27 1.219(6) . ?
C59 O28 1.267(7) . ?
C59 C60 1.513(8) . ?
C60 C61 1.355(9) . ?
C60 C64 1.378(8) . ?
C61 C62 1.401(8) . ?
C62 N9 1.337(7) . ?
C63 N9 1.317(8) . ?
C63 C64 1.388(8) . ?
N3 Co8 2.106(4) 1_565 ?
N9 Co3 2.149(4) 1_645 ?
N10 Co7 2.198(4) 2_657 ?

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
_geom_angle_publ_flag
O1 Co1 O9 178.10(14) . . ?
O1 Co1 O11 93.39(14) . . ?
O9 Co1 O11 88.24(15) . . ?
O1 Co1 O2 85.81(13) . . ?
O9 Co1 O2 93.10(14) . . ?
O11 Co1 O2 94.49(14) . . ?
O1 Co1 N1 93.42(15) . . ?
O9 Co1 N1 87.56(16) . . ?
O11 Co1 N1 89.43(15) . . ?
O2 Co1 N1 176.04(14) . . ?
O1 Co1 O8 89.58(12) . . ?
O9 Co1 O8 88.71(14) . . ?
O11 Co1 O8 174.15(16) . . ?
O2 Co1 O8 80.69(13) . . ?
N1 Co1 O8 95.42(14) . . ?
O2 Co2 O13 96.95(13) . . ?
O2 Co2 O10 91.79(14) . . ?
O13 Co2 O10 171.01(15) . . ?
O2 Co2 O15 96.93(15) . . ?
O13 Co2 O15 94.74(17) . . ?
O10 Co2 O15 86.25(16) . . ?
O2 Co2 N2 175.12(15) . . ?
O13 Co2 N2 84.71(15) . . ?
O10 Co2 N2 86.41(15) . . ?
O15 Co2 N2 87.49(17) . . ?
O2 Co2 O8 79.79(13) . . ?
O13 Co2 O8 98.37(15) . . ?
O10 Co2 O8 81.07(14) . . ?
O15 Co2 O8 166.77(14) . . ?
N2 Co2 O8 95.44(14) . . ?
O2 Co3 O18 176.40(14) . . ?
O2 Co3 O12 91.92(14) . . ?
O18 Co3 O12 87.29(15) . . ?
O2 Co3 O1 85.62(13) . . ?
O18 Co3 O1 90.88(14) . . ?
O12 Co3 O1 90.72(14) . . ?
O2 Co3 O14 89.27(13) . . ?
O18 Co3 O14 91.01(14) . . ?
O12 Co3 O14 171.72(15) . . ?
O1 Co3 O14 81.21(13) . . ?
O2 Co3 N9 95.70(15) . 1_465 ?
O18 Co3 N9 87.75(16) . 1_465 ?
O12 Co3 N9 86.41(16) . 1_465 ?
O1 Co3 N9 176.87(14) . 1_465 ?
O14 Co3 N9 101.62(15) . 1_465 ?
O1 Co4 O17 95.57(13) . . ?
O1 Co4 O7 91.97(13) . . ?
O17 Co4 O7 171.82(14) . . ?
O1 Co4 N4 170.98(17) . . ?
O17 Co4 N4 87.08(15) . . ?
O7 Co4 N4 85.95(14) . . ?
O1 Co4 N5 97.67(15) . . ?
O17 Co4 N5 83.99(17) . . ?
O7 Co4 N5 91.87(17) . . ?
N4 Co4 N5 91.17(18) . . ?
O1 Co4 O14 81.07(13) . . ?
O17 Co4 O14 84.59(15) . . ?
O7 Co4 O14 99.76(15) . . ?
N4 Co4 O14 90.62(16) . . ?
N5 Co4 O14 168.34(16) . . ?
O3 Co5 O23 92.23(13) . . ?
O3 Co5 O6 95.65(13) . . ?
O23 Co5 O6 172.07(13) . . ?
O3 Co5 O19 97.01(14) . . ?
O23 Co5 O19 89.93(17) . . ?
O6 Co5 O19 88.26(16) . . ?
O3 Co5 N6 175.30(17) . . ?
O23 Co5 N6 86.34(15) . . ?
O6 Co5 N6 85.86(15) . . ?
O19 Co5 N6 87.47(17) . . ?
O3 Co5 O21 82.30(12) . . ?
O23 Co5 O21 95.78(15) . . ?
O6 Co5 O21 86.14(14) . . ?
O19 Co5 O21 174.26(15) . . ?
N6 Co5 O21 93.38(16) . . ?
O4 Co6 O5 176.66(15) . . ?
O4 Co6 O3 85.07(13) . . ?
O5 Co6 O3 92.35(14) . . ?
O4 Co6 O26 88.83(14) . . ?
O5 Co6 O26 89.21(14) . . ?
O3 Co6 O26 93.45(14) . . ?
O4 Co6 N7 94.85(15) . . ?
O5 Co6 N7 87.70(16) . . ?
O3 Co6 N7 179.17(14) . . ?
O26 Co6 N7 85.72(15) . . ?
O4 Co6 O21 90.03(13) . . ?
O5 Co6 O21 91.76(14) . . ?
O3 Co6 O21 82.80(13) . . ?
O26 Co6 O21 176.17(14) . . ?
N7 Co6 O21 98.03(15) . . ?
O4 Co7 O22 94.90(14) . . ?
O4 Co7 O27 91.82(14) . . ?
O22 Co7 O27 173.21(15) . . ?
O4 Co7 N8 97.49(16) . . ?
O22 Co7 N8 96.21(18) . . ?
O27 Co7 N8 83.86(17) . . ?
O4 Co7 N10 171.26(16) . 2_657 ?
O22 Co7 N10 86.26(16) . 2_657 ?
O27 Co7 N10 86.95(16) . 2_657 ?
N8 Co7 N10 90.99(17) . 2_657 ?
O4 Co7 O24 80.23(12) . . ?
O22 Co7 O24 99.28(15) . . ?
O27 Co7 O24 80.88(14) . . ?
N8 Co7 O24 164.48(15) . . ?
N10 Co7 O24 91.03(14) 2_657 . ?
O3 Co8 O28 176.94(15) . . ?
O3 Co8 N3 97.10(15) . 1_545 ?
O28 Co8 N3 85.82(16) . 1_545 ?
O3 Co8 O4 84.28(13) . . ?
O28 Co8 O4 92.79(14) . . ?
N3 Co8 O4 178.40(15) 1_545 . ?
O3 Co8 O25 94.00(13) . . ?
O28 Co8 O25 86.93(15) . . ?
N3 Co8 O25 89.08(15) 1_545 . ?
O4 Co8 O25 91.64(13) . . ?
O3 Co8 O24 90.34(13) . . ?
O28 Co8 O24 88.40(14) . . ?
N3 Co8 O24 97.12(15) 1_545 . ?
O4 Co8 O24 82.03(13) . . ?
O25 Co8 O24 171.95(15) . . ?
N1 C1 C2 122.8(5) . . ?
C1 C2 C3 120.0(5) . . ?
C2 C3 C4 116.6(5) . . ?
C2 C3 C6 121.8(5) . . ?
C4 C3 C6 121.5(4) . . ?
C5 C4 C3 119.9(5) . . ?
N1 C5 C4 123.3(6) . . ?
O5 C6 O6 127.4(5) . . ?
O5 C6 C3 118.0(4) . . ?
O6 C6 C3 114.6(4) . . ?
O7 C7 O8 127.7(4) . . ?
O7 C7 C12 116.0(4) . 2_566 ?
O8 C7 C12 116.3(4) . 2_566 ?
O10 C8 O9 127.3(5) . . ?
O10 C8 C48 115.2(5) . 1_455 ?
O9 C8 C48 117.4(5) . 1_455 ?
O11 C9 O12 127.4(5) . . ?
O11 C9 C37 118.0(4) . 2_567 ?
O12 C9 C37 114.6(4) . 2_567 ?
N2 C10 C11 121.0(5) . . ?
C12 C11 C10 120.0(5) . . ?
C11 C12 C13 119.8(5) . . ?
C11 C12 C7 120.6(5) . 2_566 ?
C13 C12 C7 119.4(4) . 2_566 ?
C12 C13 C14 116.7(5) . . ?
N2 C14 C13 125.1(5) . . ?
O15 C15 O16 125.6(5) . . ?
O15 C15 C31 115.6(5) . 1_455 ?
O16 C15 C31 118.7(5) . 1_455 ?
O14 C16 O13 125.7(5) . . ?
O14 C16 C17 117.5(5) . . ?
O13 C16 C17 116.7(5) . . ?
O18 C18 O17 126.4(5) . . ?
O18 C18 C19 117.3(4) . . ?
O17 C18 C19 116.3(5) . . ?
C23 C19 C20 117.8(5) . . ?
C23 C19 C18 122.3(5) . . ?
C20 C19 C18 119.9(5) . . ?
C21 C20 C19 119.2(5) . . ?
N3 C21 C20 123.5(6) . . ?
N3 C22 C23 124.2(5) . . ?
C22 C23 C19 118.7(6) . . ?
N4 C24 C25 123.2(6) . . ?
C26 C25 C24 120.9(6) . . ?
C27 C26 C25 116.7(5) . . ?
C27 C26 C51 123.3(5) . 2_666 ?
C25 C26 C51 120.0(5) . 2_666 ?
C26 C27 C28 119.0(6) . . ?
N4 C28 C27 124.2(5) . . ?
N5 C29 C30 122.1(6) . . ?
C31 C30 C29 119.8(6) . . ?
C32 C31 C30 117.2(6) . . ?
C32 C31 C15 122.4(6) . 1_655 ?
C30 C31 C15 120.4(5) . 1_655 ?
C31 C32 C33 122.8(6) . . ?
N5 C33 C32 119.4(6) . . ?
O19 C34 O20 126.7(6) . . ?
O19 C34 C56 116.1(5) . 1_455 ?
O20 C34 C56 117.3(6) . 1_455 ?
N6 C35 C36 123.5(6) . . ?
C37 C36 C35 120.1(6) . . ?
C36 C37 C38 115.6(5) . . ?
C36 C37 C9 120.4(5) . 2_567 ?
C38 C37 C9 123.9(5) . 2_567 ?
C39 C38 C37 120.9(6) . . ?
N6 C39 C38 124.6(6) . . ?
O23 C40 O24 127.6(5) . . ?
O23 C40 C41 116.3(4) . . ?
O24 C40 C41 116.0(4) . . ?
C45 C41 C42 116.8(5) . . ?
C45 C41 C40 123.5(4) . . ?
C42 C41 C40 119.4(5) . . ?
C43 C42 C41 120.2(5) . . ?
N10 C43 C42 122.4(5) . . ?
N10 C44 C45 121.9(5) . . ?
C41 C45 C44 120.3(5) . . ?
C47 C46 N7 124.2(5) . . ?
C46 C47 C48 118.8(6) . . ?
C49 C48 C47 118.7(5) . . ?
C49 C48 C8 118.1(5) . 1_655 ?
C47 C48 C8 123.2(5) . 1_655 ?
C48 C49 C50 119.0(5) . . ?
N7 C50 C49 123.1(6) . . ?
O26 C51 O25 127.0(4) . . ?
O26 C51 C26 115.4(4) . 2_666 ?
O25 C51 C26 117.4(4) . 2_666 ?
O22 C52 O21 125.6(5) . . ?
O22 C52 C53 118.6(6) . . ?
O21 C52 C53 115.8(6) . . ?
N8 C54 C55 120.8(6) . . ?
C56 C55 C54 121.0(6) . . ?
C55 C56 C57 119.2(7) . . ?
C55 C56 C34 121.8(6) . 1_655 ?
C57 C56 C34 118.9(6) . 1_655 ?
C56 C57 C58 118.9(7) . . ?
N8 C58 C57 121.3(7) . . ?
O27 C59 O28 126.9(5) . . ?
O27 C59 C60 114.5(5) . . ?
O28 C59 C60 118.6(5) . . ?
C61 C60 C64 118.4(5) . . ?
C61 C60 C59 118.2(5) . . ?
C64 C60 C59 123.4(6) . . ?
C60 C61 C62 119.1(6) . . ?
N9 C62 C61 123.0(6) . . ?
N9 C63 C64 123.8(5) . . ?
C60 C64 C63 119.0(6) . . ?
C1 N1 C5 117.3(5) . . ?
C1 N1 Co1 123.4(3) . . ?
C5 N1 Co1 119.3(4) . . ?
C14 N2 C10 117.1(4) . . ?
C14 N2 Co2 125.3(4) . . ?
C10 N2 Co2 116.7(3) . . ?
C21 N3 C22 116.4(5) . . ?
C21 N3 Co8 118.2(4) . 1_565 ?
C22 N3 Co8 125.4(4) . 1_565 ?
C28 N4 C24 115.5(4) . . ?
C28 N4 Co4 123.9(3) . . ?
C24 N4 Co4 120.6(4) . . ?
C29 N5 C33 118.4(6) . . ?
C29 N5 Co4 121.6(5) . . ?
C33 N5 Co4 118.4(4) . . ?
C39 N6 C35 113.9(5) . . ?
C39 N6 Co5 125.7(4) . . ?
C35 N6 Co5 120.2(4) . . ?
C50 N7 C46 116.1(5) . . ?
C50 N7 Co6 115.5(4) . . ?
C46 N7 Co6 128.1(3) . . ?
C58 N8 C54 118.2(6) . . ?
C58 N8 Co7 122.6(4) . . ?
C54 N8 Co7 117.8(4) . . ?
C63 N9 C62 116.8(5) . . ?
C63 N9 Co3 129.6(4) . 1_645 ?
C62 N9 Co3 113.0(4) . 1_645 ?
C44 N10 C43 118.2(5) . . ?
C44 N10 Co7 123.5(4) . 2_657 ?
C43 N10 Co7 117.5(4) . 2_657 ?
Co4 O1 Co1 130.56(16) . . ?
Co4 O1 Co3 97.86(12) . . ?
Co1 O1 Co3 90.54(13) . . ?
Co2 O2 Co3 128.81(15) . . ?
Co2 O2 Co1 101.85(13) . . ?
Co3 O2 Co1 91.36(14) . . ?
Co5 O3 Co8 131.68(16) . . ?
Co5 O3 Co6 97.36(13) . . ?
Co8 O3 Co6 92.68(13) . . ?
Co7 O4 Co6 129.31(16) . . ?
Co7 O4 Co8 101.45(13) . . ?
Co6 O4 Co8 91.49(14) . . ?
C6 O5 Co6 128.1(3) . . ?
C6 O6 Co5 128.0(3) . . ?
C7 O7 Co4 130.7(3) . . ?
C7 O8 Co1 128.9(3) . . ?
C7 O8 Co2 127.8(3) . . ?
Co1 O8 Co2 91.52(12) . . ?
C8 O9 Co1 124.8(3) . . ?
C8 O10 Co2 134.8(4) . . ?
C9 O11 Co1 123.6(3) . . ?
C9 O12 Co3 128.5(3) . . ?
C16 O13 Co2 129.3(3) . . ?
C16 O14 Co3 128.8(3) . . ?
C16 O14 Co4 132.3(3) . . ?
Co3 O14 Co4 92.30(13) . . ?
C15 O15 Co2 122.3(4) . . ?
C18 O17 Co4 129.6(3) . . ?
C18 O18 Co3 128.2(3) . . ?
C34 O19 Co5 121.9(4) . . ?
C52 O21 Co6 127.1(3) . . ?
C52 O21 Co5 133.9(3) . . ?
Co6 O21 Co5 89.43(13) . . ?
C52 O22 Co7 133.6(4) . . ?
C40 O23 Co5 135.5(3) . . ?
C40 O24 Co8 129.2(3) . . ?
C40 O24 Co7 123.8(3) . . ?
Co8 O24 Co7 90.16(12) . . ?
C51 O25 Co8 123.5(3) . . ?
C51 O26 Co6 129.5(3) . . ?
C59 O27 Co7 136.1(4) . . ?
C59 O28 Co8 124.6(3) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.367
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.131
_exptl_crystal_recrystallization_method solvothermally
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_p21c
_database_code_depnum_ccdc_archive 'CCDC 1838629'
_audit_update_record             
;
2018-04-20 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
'tetra(isonicotinato)-di(N,N?-dimethylformamide)-di(sulfato)-tetra-cobalt(ii) N,N?-dimethylformamide solvate'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C39H51N9O21S2Co4
_chemical_formula_sum            'C39 H51 Co4 N9 O21 S2'
_chemical_formula_weight         1281.73

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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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'

_cell_length_a                   16.075
_cell_length_b                   18.529
_cell_length_c                   17.861
_cell_angle_alpha                90.00
_cell_angle_beta                 90.47
_cell_angle_gamma                90.00
_cell_volume                     5319.8
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4748
_cell_measurement_theta_min      2.9748
_cell_measurement_theta_max      29.2444

_exptl_crystal_description       piece
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2624
_exptl_absorpt_coefficient_mu    1.387
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.734
_exptl_absorpt_correction_T_max  0.779
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean 10.2375
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19725
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_sigmaI/netI    0.1051
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9363
_reflns_number_gt                6262
_reflns_threshold_expression     >2sigma(I)

__computing_data_collection      'CrysAlis (Oxford Diffraction, 2006)'
_computing_cell_refinement       CrysAlis
_computing_data_reduction        CrysAlis
_computing_structure_solution    'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. The command "Simu" were used to restrain C atoms with ADP and NDP problems.,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0384P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9302
_refine_ls_number_parameters     686
_refine_ls_number_restraints     414
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_ref         0.1258
_refine_ls_wR_factor_gt          0.1057
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Co1 Co 1.14514(3) 0.02965(3) 0.48297(4) 0.01802(18) Uani 1 1 d . . .
Co2 Co 1.04127(4) -0.07963(3) 0.62110(4) 0.02006(18) Uani 1 1 d . . .
Co3 Co 0.64387(4) -0.02714(3) 0.97837(4) 0.01954(18) Uani 1 1 d . . .
Co4 Co 0.54227(4) 0.13562(3) 1.04323(4) 0.02071(19) Uani 1 1 d . . .
C1 C 0.3663(3) 0.1868(3) 1.0075(3) 0.0269(13) Uani 1 1 d . . .
C2 C 1.3194(3) 0.2430(3) 0.5098(4) 0.0331(11) Uani 1 1 d U . .
C3 C 1.2446(3) 0.2396(3) 0.5464(4) 0.0430(12) Uani 1 1 d U . .
H3 H 1.2241 0.2801 0.5709 0.052 Uiso 1 1 calc R . .
C4 C 1.2005(3) 0.1764(3) 0.5468(4) 0.0426(12) Uani 1 1 d U . .
H4 H 1.1514 0.1745 0.5739 0.051 Uiso 1 1 calc R . .
C5 C 1.2984(3) 0.1204(3) 0.4769(4) 0.0365(11) Uani 1 1 d U . .
H5 H 1.3181 0.0791 0.4534 0.044 Uiso 1 1 calc R . .
C6 C 1.3469(3) 0.1819(3) 0.4756(4) 0.0370(11) Uani 1 1 d U . .
H6 H 1.3981 0.1816 0.4516 0.044 Uiso 1 1 calc R . .
C7 C 0.7114(3) 0.0663(3) 1.0949(3) 0.0263(12) Uani 1 1 d U . .
C8 C 1.2262(3) -0.0709(3) 0.8421(3) 0.0284(10) Uani 1 1 d U . .
C9 C 1.1703(3) -0.0156(3) 0.8285(4) 0.0343(11) Uani 1 1 d U . .
H9 H 1.1677 0.0240 0.8603 0.041 Uiso 1 1 calc R . .
C10 C 1.1184(3) -0.0205(3) 0.7664(4) 0.0346(11) Uani 1 1 d U . .
H10 H 1.0815 0.0173 0.7575 0.041 Uiso 1 1 calc R . .
C11 C 1.1690(3) -0.1303(3) 0.7350(3) 0.0307(10) Uani 1 1 d U . .
H11 H 1.1670 -0.1710 0.7045 0.037 Uiso 1 1 calc R . .
C12 C 1.2242(3) -0.1294(3) 0.7939(3) 0.0325(11) Uani 1 1 d U . .
H12 H 1.2603 -0.1680 0.8015 0.039 Uiso 1 1 calc R . .
C13 C 0.8674(3) -0.0446(3) 0.6833(4) 0.0313(10) Uani 1 1 d U . .
C14 C 0.8173(3) -0.0369(3) 0.7536(3) 0.0307(10) Uani 1 1 d U . .
C15 C 0.7364(3) -0.0617(3) 0.7545(4) 0.0363(10) Uani 1 1 d U . .
H15 H 0.7134 -0.0832 0.7120 0.044 Uiso 1 1 calc R . .
C16 C 0.6897(3) -0.0546(3) 0.8188(4) 0.0357(10) Uani 1 1 d U . .
H16 H 0.6360 -0.0733 0.8192 0.043 Uiso 1 1 calc R . .
C17 C 0.7962(3) 0.0013(3) 0.8791(4) 0.0354(10) Uani 1 1 d U . .
H17 H 0.8177 0.0229 0.9220 0.043 Uiso 1 1 calc R . .
C18 C 0.8472(3) -0.0049(3) 0.8173(4) 0.0352(10) Uani 1 1 d U . .
H18 H 0.9013 0.0127 0.8192 0.042 Uiso 1 1 calc R . .
C19 C 1.2122(3) -0.1044(3) 0.5406(3) 0.0265(10) Uani 1 1 d U . .
C20 C 1.2754(3) -0.1633(3) 0.5299(3) 0.0259(10) Uani 1 1 d U . .
C21 C 1.3547(3) -0.1503(3) 0.5024(3) 0.0280(10) Uani 1 1 d U . .
H21 H 1.3727 -0.1033 0.4941 0.034 Uiso 1 1 calc R . .
C22 C 1.4056(3) -0.2074(3) 0.4876(3) 0.0276(10) Uani 1 1 d U . .
H22 H 1.4584 -0.1977 0.4693 0.033 Uiso 1 1 calc R . .
C23 C 0.6908(3) 0.2111(3) 0.9721(3) 0.0305(12) Uani 1 1 d U . .
H23 H 0.7065 0.1637 0.9621 0.037 Uiso 1 1 calc R . .
C24 C 1.2544(3) -0.2342(3) 0.5444(3) 0.0290(10) Uani 1 1 d U . .
H24 H 1.2031 -0.2449 0.5654 0.035 Uiso 1 1 calc R . .
C25 C 0.9420(4) -0.2114(4) 0.6436(5) 0.0569(16) Uani 1 1 d U . .
H25 H 0.9049 -0.1872 0.6122 0.068 Uiso 1 1 calc R . .
C26 C 0.8317(6) -0.2964(6) 0.6624(8) 0.150(4) Uani 1 1 d U . .
H26A H 0.7969 -0.2578 0.6446 0.225 Uiso 1 1 calc R . .
H26B H 0.8099 -0.3148 0.7084 0.225 Uiso 1 1 calc R . .
H26C H 0.8328 -0.3342 0.6257 0.225 Uiso 1 1 calc R . .
C27 C 0.9750(8) -0.3133(6) 0.7175(8) 0.153(4) Uani 1 1 d U . .
H27A H 1.0244 -0.2854 0.7262 0.229 Uiso 1 1 calc R . .
H27B H 0.9887 -0.3558 0.6895 0.229 Uiso 1 1 calc R . .
H27C H 0.9513 -0.3270 0.7645 0.229 Uiso 1 1 calc R . .
C28 C 0.5338(5) 0.2077(4) 1.1929(6) 0.073(2) Uani 1 1 d U . .
H28 H 0.5889 0.1936 1.1994 0.088 Uiso 1 1 calc R . .
C29 C 0.4135(7) 0.2625(7) 1.2533(7) 0.149(4) Uani 1 1 d U . .
H29A H 0.4093 0.3138 1.2597 0.223 Uiso 1 1 calc R . .
H29B H 0.3860 0.2386 1.2938 0.223 Uiso 1 1 calc R . .
H29C H 0.3877 0.2488 1.2067 0.223 Uiso 1 1 calc R . .
C30 C 0.5436(6) 0.2557(5) 1.3193(6) 0.108(3) Uani 1 1 d U . .
H30A H 0.5952 0.2298 1.3168 0.163 Uiso 1 1 calc R . .
H30B H 0.5128 0.2395 1.3619 0.163 Uiso 1 1 calc R . .
H30C H 0.5547 0.3064 1.3239 0.163 Uiso 1 1 calc R . .
C31 C 0.7440(4) 0.1522(4) 0.7883(5) 0.0549(12) Uani 1 1 d U . .
H31 H 0.7020 0.1361 0.8197 0.066 Uiso 1 1 calc R . .
C32 C 0.7974(5) 0.1659(5) 0.6641(6) 0.096(3) Uani 1 1 d U . .
H32A H 0.8419 0.1876 0.6923 0.143 Uiso 1 1 calc R . .
H32B H 0.7744 0.2008 0.6300 0.143 Uiso 1 1 calc R . .
H32C H 0.8183 0.1255 0.6364 0.143 Uiso 1 1 calc R . .
C33 C 0.6617(5) 0.1045(5) 0.6863(6) 0.093(3) Uani 1 1 d U . .
H33A H 0.6285 0.0881 0.7274 0.139 Uiso 1 1 calc R . .
H33B H 0.6790 0.0638 0.6571 0.139 Uiso 1 1 calc R . .
H33C H 0.6294 0.1366 0.6555 0.139 Uiso 1 1 calc R . .
C34 C 0.5069(13) 0.0573(11) 0.3212(12) 0.209(6) Uani 1 1 d U . .
H34 H 0.5100 0.0823 0.2761 0.251 Uiso 1 1 calc R . .
C35 C 0.5448(11) -0.0342(10) 0.4047(11) 0.228(6) Uani 1 1 d U . .
H35A H 0.4960 -0.0151 0.4281 0.343 Uiso 1 1 calc R . .
H35B H 0.5905 -0.0333 0.4396 0.343 Uiso 1 1 calc R . .
H35C H 0.5345 -0.0831 0.3893 0.343 Uiso 1 1 calc R . .
C36 C 0.6328(8) -0.0087(10) 0.3021(10) 0.212(6) Uani 1 1 d U . .
H36A H 0.6330 0.0216 0.2586 0.318 Uiso 1 1 calc R . .
H36B H 0.6315 -0.0584 0.2869 0.318 Uiso 1 1 calc R . .
H36C H 0.6820 0.0002 0.3315 0.318 Uiso 1 1 calc R . .
C37 C 1.0463(13) 0.3996(11) 0.4990(15) 0.240(7) Uani 1 1 d U . .
H37 H 1.0978 0.4136 0.5182 0.288 Uiso 1 1 calc R . .
C38 C 0.9340(9) 0.3171(8) 0.5084(11) 0.223(7) Uani 1 1 d U . .
H38A H 0.9064 0.3399 0.4667 0.334 Uiso 1 1 calc R . .
H38B H 0.8954 0.3113 0.5486 0.334 Uiso 1 1 calc R . .
H38C H 0.9543 0.2707 0.4933 0.334 Uiso 1 1 calc R . .
C39 C 1.0237(10) 0.3416(8) 0.6114(12) 0.214(7) Uani 1 1 d U . .
H39A H 1.0805 0.3255 0.6118 0.321 Uiso 1 1 calc R . .
H39B H 0.9889 0.3047 0.6323 0.321 Uiso 1 1 calc R . .
H39C H 1.0190 0.3848 0.6407 0.321 Uiso 1 1 calc R . .
N1 N 1.2244(2) 0.1175(2) 0.5103(3) 0.0283(11) Uani 1 1 d . . .
N2 N 1.1178(2) -0.0752(2) 0.7192(3) 0.0239(10) Uani 1 1 d . . .
N3 N 0.7185(2) -0.0221(2) 0.8801(3) 0.0243(10) Uani 1 1 d . . .
N4 N 0.6157(2) 0.2231(2) 1.0021(3) 0.0249(11) Uani 1 1 d . . .
N5 N 0.9145(4) -0.2699(3) 0.6748(5) 0.096(3) Uani 1 1 d . . .
N6 N 0.4962(4) 0.2427(3) 1.2527(4) 0.0682(18) Uani 1 1 d . . .
N7 N 0.5637(5) 0.0063(5) 0.3442(5) 0.087(2) Uani 1 1 d . . .
N8 N 0.9960(6) 0.3570(5) 0.5306(8) 0.134(4) Uani 1 1 d . . .
N9 N 0.7335(4) 0.1417(3) 0.7146(4) 0.0722(19) Uani 1 1 d . . .
O1 O 1.03296(17) 0.09512(17) 0.4798(2) 0.0210(8) Uani 1 1 d . . .
O2 O 1.06879(17) 0.02695(16) 0.5860(2) 0.0200(8) Uani 1 1 d . . .
O3 O 1.07729(17) -0.05663(17) 0.4370(2) 0.0208(8) Uani 1 1 d . . .
O4 O 1.01745(19) 0.14845(18) 0.6035(2) 0.0305(9) Uani 1 1 d . . .
O5 O 0.57692(17) -0.04462(17) 1.0784(2) 0.0231(8) Uani 1 1 d . . .
O6 O 0.53057(17) -0.04757(16) 0.9128(2) 0.0223(8) Uani 1 1 d . . .
O7 O 0.56863(17) 0.06990(17) 0.9501(2) 0.0219(8) Uani 1 1 d . . .
O8 O 0.4771(2) -0.04987(19) 1.1776(2) 0.0329(9) Uani 1 1 d . . .
O9 O 0.44287(19) 0.18972(18) 0.9956(2) 0.0338(10) Uani 1 1 d . . .
O10 O 0.6763(2) -0.13112(18) 0.9806(2) 0.0349(10) Uani 1 1 d . . .
O11 O 0.64793(19) 0.10496(18) 1.1020(2) 0.0299(9) Uani 1 1 d . . .
O12 O 0.72835(19) 0.02555(19) 1.0417(2) 0.0307(9) Uani 1 1 d . . .
O13 O 0.94466(18) -0.04447(19) 0.6896(2) 0.0283(9) Uani 1 1 d . . .
O14 O 1.17404(19) 0.0528(2) 0.3758(2) 0.0315(9) Uani 1 1 d . . .
O15 O 1.14603(19) -0.12150(19) 0.5707(2) 0.0303(9) Uani 1 1 d . . .
O16 O 1.23177(18) -0.04268(17) 0.5160(2) 0.0273(9) Uani 1 1 d . . .
O17 O 1.0103(2) -0.1849(2) 0.6507(2) 0.0404(11) Uani 1 1 d . . .
O18 O 0.5038(3) 0.1948(2) 1.1377(3) 0.0574(13) Uani 1 1 d . . .
O19 O 0.8040(5) 0.1812(4) 0.8173(4) 0.126(3) Uani 1 1 d . . .
O20 O 0.4519(7) 0.0660(9) 0.3671(11) 0.342(13) Uani 1 1 d . . .
O21 O 1.0104(10) 0.4235(7) 0.4279(11) 0.288(9) Uani 1 1 d . . .
S1 S 1.00728(7) 0.08403(6) 0.55999(8) 0.0184(3) Uani 1 1 d . . .
S2 S 0.49165(7) -0.03082(6) 1.10099(8) 0.0193(3) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O16 2.017(3) . ?
Co1 O14 2.020(4) . ?
Co1 O3 2.098(3) . ?
Co1 N1 2.122(4) . ?
Co1 O1 2.174(3) . ?
Co1 O2 2.221(3) . ?
Co2 O15 2.068(3) . ?
Co2 O17 2.082(4) . ?
Co2 O13 2.089(3) . ?
Co2 O2 2.120(3) . ?
Co2 N2 2.134(4) . ?
Co2 O1 2.172(3) 3_756 ?
Co3 O10 1.996(3) . ?
Co3 O12 2.013(3) . ?
Co3 O5 2.118(4) . ?
Co3 N3 2.136(4) . ?
Co3 O6 2.190(3) . ?
Co3 O7 2.223(3) . ?
Co4 O9 2.064(3) . ?
Co4 O11 2.069(3) . ?
Co4 O7 2.107(3) . ?
Co4 O18 2.110(5) . ?
Co4 N4 2.138(4) . ?
Co4 O6 2.160(3) 3_657 ?
C1 O9 1.251(6) . ?
C1 O10 1.258(6) 3_657 ?
C1 C2 1.504(7) 4_466 ?
C2 C6 1.362(7) . ?
C2 C3 1.374(7) . ?
C2 C1 1.504(7) 4_665 ?
C3 C4 1.370(7) . ?
C4 N1 1.329(7) . ?
C5 N1 1.336(6) . ?
C5 C6 1.382(7) . ?
C7 O12 1.245(6) . ?
C7 O11 1.255(6) . ?
C7 C8 1.504(7) 3_757 ?
C8 C9 1.382(7) . ?
C8 C12 1.385(7) . ?
C8 C7 1.504(7) 3_757 ?
C9 C10 1.385(7) . ?
C10 N2 1.319(7) . ?
C11 N2 1.339(6) . ?
C11 C12 1.372(7) . ?
C13 O14 1.253(7) 3_756 ?
C13 O13 1.247(6) . ?
C13 C14 1.503(8) . ?
C14 C18 1.368(8) . ?
C14 C15 1.380(7) . ?
C15 C16 1.385(8) . ?
C16 N3 1.329(7) . ?
C17 N3 1.322(6) . ?
C17 C18 1.384(8) . ?
C19 O15 1.237(6) . ?
C19 O16 1.265(6) . ?
C19 C20 1.505(7) . ?
C20 C24 1.380(7) . ?
C20 C21 1.391(7) . ?
C21 C22 1.365(7) . ?
C22 N4 1.346(6) 2_746 ?
C23 N4 1.344(6) . ?
C23 C24 1.377(7) 2_756 ?
C24 C23 1.377(7) 2_746 ?
C25 O17 1.209(7) . ?
C25 N5 1.297(8) . ?
C26 N5 1.435(10) . ?
C27 N5 1.469(12) . ?
C28 O18 1.119(10) . ?
C28 N6 1.393(11) . ?
C29 N6 1.378(10) . ?
C30 N6 1.428(11) . ?
C31 O19 1.217(8) . ?
C31 N9 1.340(10) . ?
C32 N9 1.444(10) . ?
C33 N9 1.433(10) . ?
C34 O20 1.22(2) . ?
C34 N7 1.38(2) . ?
C35 N7 1.352(17) . ?
C36 N7 1.374(15) . ?
C37 N8 1.27(2) . ?
C37 O21 1.46(2) . ?
C38 N8 1.301(13) . ?
C39 N8 1.534(19) . ?
N4 C22 1.346(6) 2_756 ?
O1 S1 1.508(4) . ?
O1 Co2 2.172(3) 3_756 ?
O2 S1 1.518(3) . ?
O3 S1 1.453(3) 3_756 ?
O4 S1 1.433(3) . ?
O5 S2 1.455(3) . ?
O6 S2 1.516(3) 3_657 ?
O6 Co4 2.160(3) 3_657 ?
O7 S2 1.510(3) 3_657 ?
O8 S2 1.434(4) . ?
O10 C1 1.258(6) 3_657 ?
O14 C13 1.253(7) 3_756 ?
S1 O3 1.453(3) 3_756 ?
S2 O7 1.510(3) 3_657 ?
S2 O6 1.516(3) 3_657 ?

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
_geom_angle_publ_flag
O16 Co1 O14 104.75(15) . . ?
O16 Co1 O3 87.91(13) . . ?
O14 Co1 O3 85.09(14) . . ?
O16 Co1 N1 91.75(15) . . ?
O14 Co1 N1 84.98(17) . . ?
O3 Co1 N1 169.64(16) . . ?
O16 Co1 O1 161.62(14) . . ?
O14 Co1 O1 93.08(14) . . ?
O3 Co1 O1 89.23(11) . . ?
N1 Co1 O1 94.26(14) . . ?
O16 Co1 O2 97.34(13) . . ?
O14 Co1 O2 157.39(13) . . ?
O3 Co1 O2 91.03(12) . . ?
N1 Co1 O2 99.29(15) . . ?
O1 Co1 O2 64.55(12) . . ?
O15 Co2 O17 87.49(15) . . ?
O15 Co2 O13 169.85(15) . . ?
O17 Co2 O13 87.90(15) . . ?
O15 Co2 O2 92.75(13) . . ?
O17 Co2 O2 177.03(15) . . ?
O13 Co2 O2 92.32(13) . . ?
O15 Co2 N2 84.62(15) . . ?
O17 Co2 N2 87.98(16) . . ?
O13 Co2 N2 86.19(15) . . ?
O2 Co2 N2 94.99(14) . . ?
O15 Co2 O1 91.88(14) . 3_756 ?
O17 Co2 O1 87.47(14) . 3_756 ?
O13 Co2 O1 96.95(13) . 3_756 ?
O2 Co2 O1 89.57(12) . 3_756 ?
N2 Co2 O1 174.38(14) . 3_756 ?
O10 Co3 O12 106.38(15) . . ?
O10 Co3 O5 88.29(14) . . ?
O12 Co3 O5 86.85(14) . . ?
O10 Co3 N3 84.82(16) . . ?
O12 Co3 N3 93.43(15) . . ?
O5 Co3 N3 172.90(14) . . ?
O10 Co3 O6 93.43(14) . . ?
O12 Co3 O6 159.81(13) . . ?
O5 Co3 O6 89.90(13) . . ?
N3 Co3 O6 92.22(14) . . ?
O10 Co3 O7 157.94(14) . . ?
O12 Co3 O7 95.66(13) . . ?
O5 Co3 O7 92.06(12) . . ?
N3 Co3 O7 94.97(14) . . ?
O6 Co3 O7 64.52(11) . . ?
O9 Co4 O11 166.44(14) . . ?
O9 Co4 O7 96.63(15) . . ?
O11 Co4 O7 94.12(14) . . ?
O9 Co4 O18 81.14(19) . . ?
O11 Co4 O18 88.98(18) . . ?
O7 Co4 O18 173.72(15) . . ?
O9 Co4 N4 85.30(14) . . ?
O11 Co4 N4 85.92(15) . . ?
O7 Co4 N4 92.96(15) . . ?
O18 Co4 N4 92.70(18) . . ?
O9 Co4 O6 95.53(12) . 3_657 ?
O11 Co4 O6 93.08(13) . 3_657 ?
O7 Co4 O6 87.91(13) . 3_657 ?
O18 Co4 O6 86.47(16) . 3_657 ?
N4 Co4 O6 178.72(16) . 3_657 ?
O9 C1 O10 127.0(4) . 3_657 ?
O9 C1 C2 117.5(4) . 4_466 ?
O10 C1 C2 115.5(4) 3_657 4_466 ?
C6 C2 C3 117.7(5) . . ?
C6 C2 C1 122.7(5) . 4_665 ?
C3 C2 C1 119.6(5) . 4_665 ?
C4 C3 C2 119.8(5) . . ?
N1 C4 C3 123.2(5) . . ?
N1 C5 C6 123.0(5) . . ?
C2 C6 C5 119.5(5) . . ?
O12 C7 O11 127.3(5) . . ?
O12 C7 C8 117.2(5) . 3_757 ?
O11 C7 C8 115.5(5) . 3_757 ?
C9 C8 C12 117.4(5) . . ?
C9 C8 C7 121.2(5) . 3_757 ?
C12 C8 C7 121.4(5) . 3_757 ?
C8 C9 C10 118.6(5) . . ?
N2 C10 C9 124.3(5) . . ?
N2 C11 C12 123.1(5) . . ?
C11 C12 C8 119.8(5) . . ?
O14 C13 O13 126.7(5) 3_756 . ?
O14 C13 C14 115.5(4) 3_756 . ?
O13 C13 C14 117.7(5) . . ?
C18 C14 C15 117.3(5) . . ?
C18 C14 C13 123.4(5) . . ?
C15 C14 C13 119.3(5) . . ?
C14 C15 C16 119.7(6) . . ?
N3 C16 C15 122.6(5) . . ?
N3 C17 C18 123.3(6) . . ?
C14 C18 C17 119.5(5) . . ?
O15 C19 O16 126.9(5) . . ?
O15 C19 C20 116.9(5) . . ?
O16 C19 C20 116.2(4) . . ?
C24 C20 C21 117.2(5) . . ?
C24 C20 C19 120.0(4) . . ?
C21 C20 C19 122.7(5) . . ?
C22 C21 C20 119.1(5) . . ?
N4 C22 C21 124.2(4) 2_746 . ?
N4 C23 C24 122.8(5) . 2_756 ?
C23 C24 C20 120.2(5) 2_746 . ?
O17 C25 N5 127.3(7) . . ?
O18 C28 N6 126.1(8) . . ?
O19 C31 N9 125.2(8) . . ?
O20 C34 N7 112(2) . . ?
N8 C37 O21 109.1(16) . . ?
C4 N1 C5 116.7(4) . . ?
C4 N1 Co1 124.5(3) . . ?
C5 N1 Co1 117.5(4) . . ?
C10 N2 C11 116.7(5) . . ?
C10 N2 Co2 123.8(3) . . ?
C11 N2 Co2 119.5(4) . . ?
C17 N3 C16 117.4(5) . . ?
C17 N3 Co3 124.3(4) . . ?
C16 N3 Co3 117.5(3) . . ?
C23 N4 C22 116.3(4) . 2_756 ?
C23 N4 Co4 120.8(3) . . ?
C22 N4 Co4 122.4(3) 2_756 . ?
C25 N5 C26 122.5(8) . . ?
C25 N5 C27 117.0(7) . . ?
C26 N5 C27 120.1(7) . . ?
C29 N6 C28 123.6(9) . . ?
C29 N6 C30 117.2(8) . . ?
C28 N6 C30 119.1(8) . . ?
C35 N7 C36 120.9(14) . . ?
C35 N7 C34 117.8(14) . . ?
C36 N7 C34 120.9(15) . . ?
C37 N8 C38 135.2(18) . . ?
C37 N8 C39 110.7(14) . . ?
C38 N8 C39 113.4(14) . . ?
C31 N9 C33 120.7(7) . . ?
C31 N9 C32 118.9(8) . . ?
C33 N9 C32 120.3(8) . . ?
S1 O1 Co2 128.11(17) . 3_756 ?
S1 O1 Co1 97.62(16) . . ?
Co2 O1 Co1 113.44(15) 3_756 . ?
S1 O2 Co2 127.05(17) . . ?
S1 O2 Co1 95.37(17) . . ?
Co2 O2 Co1 112.59(14) . . ?
S1 O3 Co1 137.3(2) 3_756 . ?
S2 O5 Co3 133.9(2) . . ?
S2 O6 Co4 130.96(17) 3_657 3_657 ?
S2 O6 Co3 96.62(16) 3_657 . ?
Co4 O6 Co3 112.79(16) 3_657 . ?
S2 O7 Co4 128.44(17) 3_657 . ?
S2 O7 Co3 95.43(15) 3_657 . ?
Co4 O7 Co3 113.63(16) . . ?
C1 O9 Co4 131.9(4) . . ?
C1 O10 Co3 130.7(3) 3_657 . ?
C7 O11 Co4 140.5(4) . . ?
C7 O12 Co3 124.9(3) . . ?
C13 O13 Co2 133.8(4) . . ?
C13 O14 Co1 130.4(3) 3_756 . ?
C19 O15 Co2 143.1(3) . . ?
C19 O16 Co1 121.9(3) . . ?
C25 O17 Co2 125.0(4) . . ?
C28 O18 Co4 133.5(6) . . ?
O4 S1 O3 112.0(2) . 3_756 ?
O4 S1 O1 111.8(2) . . ?
O3 S1 O1 110.3(2) 3_756 . ?
O4 S1 O2 110.1(2) . . ?
O3 S1 O2 110.66(18) 3_756 . ?
O1 S1 O2 101.71(19) . . ?
O8 S2 O5 112.5(2) . . ?
O8 S2 O7 110.4(2) . 3_657 ?
O5 S2 O7 110.5(2) . 3_657 ?
O8 S2 O6 110.6(2) . 3_657 ?
O5 S2 O6 110.15(18) . 3_657 ?
O7 S2 O6 102.23(19) 3_657 3_657 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.892
_refine_diff_density_min         -1.154
_refine_diff_density_rms         0.099
_chemical_compound_source        solvothermally
