# Electronic Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2012


data_global
_journal_name_full               'New J.Chem.'
#TrackingRef '- Co2(OH)2(Pro)4_rev.cif'
_journal_coden_Cambridge         0440
_publ_contact_author_name        "Prikhod'ko, Alexander"
_publ_contact_author_address     
'Karlsruhe Int Technol, Int Catal Res Technol, Postfach 3640,Karlsruhe,Germany'
_publ_contact_author_email       alexander.prichodko@gmx.de
_publ_contact_author_phone       +49-0721-608-22244
_publ_contact_author_fax         +49-0721-608-22244
loop_
_publ_author_name
_publ_author_address
A.Prikhod'ko
;
Karlsruhe Int Technol, Int Catal Res Technol, Postfach 3640,Karlsruhe,Germany
;
F.Pointillart
;Sci.Chim.Rennes, UMR UR1-CNRS 6226, Univ. Rennes 1, Rennes, France
;
S.Golhen
;Sci.Chim.Rennes, UMR UR1-CNRS 6226, Univ. Rennes 1, Rennes, France
;
K.S.Gavrilenko
;
ChemBioCenter, T.Shevchenko Univ-ty Kyiv, Chervonotkackaya str. 61,
Kiev, Ukraine
;
L.Ouahab
;Sci.Chim.Rennes, UMR UR1-CNRS 6226, Univ. Rennes 1, Rennes, France
;
;
S.V.Kolotilov
;
;
Institute of Physical Chemistry of NAS of Ukraine, Pr.Nauki 31,Kiev,Ukraine
;

data_compound_1
_database_code_depnum_ccdc_archive 'CCDC 884134'
#TrackingRef '- Co2(OH)2(Pro)4_rev.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H42 Co2 N4 O14'
_chemical_formula_weight         680.43

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           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   11.9596(3)
_cell_length_b                   12.1855(2)
_cell_length_c                   19.6639(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2865.69(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3672
_cell_measurement_theta_min      0.998
_cell_measurement_theta_max      27.485

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1392
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_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  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_detector_area_resol_mean 9
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6529
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0337
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.60
_diffrn_reflns_theta_max         27.51
_reflns_number_total             6529
_reflns_number_gt                5647
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_solution    'Sir 97'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0599P)^2^+2.4543P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.010(19)
_refine_ls_number_reflns         6529
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1241
_refine_ls_wR_factor_gt          0.1168
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.097
_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
C1 C -0.0556(5) -0.1634(4) 0.0123(3) 0.0569(13) Uani 1 1 d . . .
C2 C -0.1291(5) -0.1811(4) 0.0733(3) 0.0596(13) Uani 1 1 d . . .
H2 H -0.1282 -0.2588 0.0862 0.071 Uiso 1 1 calc R . .
C3 C -0.2504(5) -0.1428(8) 0.0631(4) 0.086(2) Uani 1 1 d . . .
H3A H -0.2532 -0.0774 0.0350 0.104 Uiso 1 1 calc R . .
H3B H -0.2950 -0.1998 0.0419 0.104 Uiso 1 1 calc R . .
C4 C -0.2916(5) -0.1188(7) 0.1349(5) 0.094(2) Uani 1 1 d . . .
H4A H -0.3533 -0.0672 0.1342 0.113 Uiso 1 1 calc R . .
H4B H -0.3157 -0.1856 0.1573 0.113 Uiso 1 1 calc R . .
C5 C -0.1927(4) -0.0707(5) 0.1697(3) 0.0555(12) Uani 1 1 d . . .
H5A H -0.1903 -0.0939 0.2169 0.067 Uiso 1 1 calc R . .
H5B H -0.1958 0.0088 0.1683 0.067 Uiso 1 1 calc R . .
C6 C 0.1333(3) 0.2734(4) -0.0802(2) 0.0415(9) Uani 1 1 d . . .
C7 C 0.0693(3) 0.1837(4) -0.1150(2) 0.0392(9) Uani 1 1 d . . .
H7 H 0.1214 0.1342 -0.1383 0.047 Uiso 1 1 calc R . .
C8 C -0.0179(4) 0.2251(4) -0.1651(2) 0.0567(12) Uani 1 1 d . . .
H8A H -0.0539 0.2913 -0.1485 0.068 Uiso 1 1 calc R . .
H8B H 0.0151 0.2398 -0.2092 0.068 Uiso 1 1 calc R . .
C9 C -0.0997(4) 0.1304(5) -0.1686(3) 0.0563(12) Uani 1 1 d . . .
H9A H -0.0713 0.0720 -0.1973 0.068 Uiso 1 1 calc R . .
H9B H -0.1716 0.1544 -0.1860 0.068 Uiso 1 1 calc R . .
C10 C -0.1090(4) 0.0930(4) -0.0953(2) 0.0476(10) Uani 1 1 d . . .
H10A H -0.1691 0.1315 -0.0722 0.057 Uiso 1 1 calc R . .
H10B H -0.1234 0.0148 -0.0930 0.057 Uiso 1 1 calc R . .
C11 C -0.1493(3) 0.3669(3) 0.0390(2) 0.0366(8) Uani 1 1 d . . .
C12 C -0.0766(3) 0.3796(4) 0.1018(2) 0.0423(9) Uani 1 1 d . . .
H12 H -0.1235 0.3858 0.1425 0.051 Uiso 1 1 calc R . .
C13 C 0.0002(5) 0.4783(4) 0.0962(3) 0.0649(14) Uani 1 1 d . . .
H13A H 0.0238 0.4898 0.0496 0.078 Uiso 1 1 calc R . .
H13B H -0.0364 0.5442 0.1127 0.078 Uiso 1 1 calc R . .
C14 C 0.0970(5) 0.4484(5) 0.1403(5) 0.080(2) Uani 1 1 d . . .
H14A H 0.0821 0.4677 0.1873 0.097 Uiso 1 1 calc R . .
H14B H 0.1641 0.4862 0.1256 0.097 Uiso 1 1 calc R . .
C15 C 0.1107(3) 0.3266(4) 0.1331(3) 0.0454(10) Uani 1 1 d . . .
H15A H 0.1298 0.2938 0.1765 0.054 Uiso 1 1 calc R . .
H15B H 0.1695 0.3099 0.1007 0.054 Uiso 1 1 calc R . .
C16 C 0.1067(4) 0.0612(4) 0.2174(2) 0.0429(10) Uani 1 1 d . . .
C17 C 0.1907(4) -0.0227(4) 0.1942(2) 0.0445(10) Uani 1 1 d . . .
H17 H 0.2063 -0.0734 0.2317 0.053 Uiso 1 1 calc R . .
C18 C 0.3005(4) 0.0242(5) 0.1681(3) 0.0605(13) Uani 1 1 d . . .
H18A H 0.3520 0.0379 0.2052 0.073 Uiso 1 1 calc R . .
H18B H 0.2883 0.0920 0.1434 0.073 Uiso 1 1 calc R . .
C19 C 0.3441(4) -0.0655(5) 0.1213(3) 0.0676(15) Uani 1 1 d . . .
H19A H 0.3939 -0.0351 0.0872 0.081 Uiso 1 1 calc R . .
H19B H 0.3841 -0.1210 0.1470 0.081 Uiso 1 1 calc R . .
C20 C 0.2421(4) -0.1128(4) 0.0891(3) 0.0500(11) Uani 1 1 d . . .
H20A H 0.2501 -0.1916 0.0840 0.060 Uiso 1 1 calc R . .
H20B H 0.2306 -0.0810 0.0444 0.060 Uiso 1 1 calc R . .
N1 N -0.0005(3) 0.2832(2) 0.10799(15) 0.0355(6) Uani 1 1 d . . .
H101 H -0.0286 0.2386 0.1409 0.043 Uiso 1 1 calc R . .
N2 N 0.0018(3) 0.1201(2) -0.06368(15) 0.0354(6) Uani 1 1 d . . .
H102 H 0.0380 0.0555 -0.0563 0.043 Uiso 1 1 calc R . .
N3 N -0.0903(3) -0.1122(3) 0.1318(2) 0.0446(8) Uani 1 1 d . . .
H103 H -0.0525 -0.1573 0.1607 0.054 Uiso 1 1 calc R . .
N4 N 0.1449(3) -0.0870(3) 0.13451(18) 0.0398(8) Uani 1 1 d . . .
H104 H 0.1182 -0.1517 0.1509 0.048 Uiso 1 1 calc R . .
O1 O -0.0942(2) 0.0900(2) 0.05864(14) 0.0367(7) Uani 1 1 d . . .
H1M H -0.1716 0.0835 0.0577 0.044 Uiso 1 1 calc R . .
O2 O 0.1099(2) 0.1065(2) 0.06125(14) 0.0326(6) Uani 1 1 d . . .
H2M H 0.1874 0.1132 0.0621 0.039 Uiso 1 1 calc R . .
O1W O 0.1984(4) -0.0677(4) -0.1434(2) 0.0852(14) Uani 1 1 d . . .
O3 O 0.0182(2) -0.0866(2) 0.01626(14) 0.0405(6) Uani 1 1 d . . .
O2W O 0.4320(4) 0.2619(4) -0.2862(3) 0.1032(18) Uani 1 1 d . . .
O4 O -0.0702(5) -0.2189(5) -0.0383(2) 0.108(2) Uani 1 1 d . . .
O3W O 0.2208(4) 0.3273(6) -0.2563(3) 0.1059(19) Uani 1 1 d . . .
O5 O 0.0180(2) 0.0729(2) 0.18174(13) 0.0377(6) Uani 1 1 d . . .
O4W O 0.0179(4) 0.3397(4) -0.3312(2) 0.0798(12) Uani 1 1 d . . .
O6 O 0.1261(3) 0.1158(4) 0.26886(19) 0.0662(10) Uani 1 1 d . . .
O7 O 0.1082(2) 0.2959(3) -0.01783(15) 0.0381(6) Uani 1 1 d . . .
O8 O 0.2060(3) 0.3246(3) -0.11279(16) 0.0554(9) Uani 1 1 d . . .
O9 O -0.1205(2) 0.2932(3) -0.00460(15) 0.0384(6) Uani 1 1 d . . .
O10 O -0.2296(2) 0.4305(3) 0.03217(17) 0.0465(7) Uani 1 1 d . . .
Co1 Co 0.00061(4) 0.20008(4) 0.02269(2) 0.03191(12) Uani 1 1 d . . .
Co2 Co 0.01698(4) -0.00413(4) 0.09759(2) 0.03360(13) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.062(3) 0.062(3) 0.046(3) -0.008(2) 0.005(2) -0.019(2)
C2 0.066(3) 0.053(3) 0.060(3) -0.007(2) 0.011(2) -0.025(3)
C3 0.053(3) 0.126(6) 0.081(5) -0.009(4) -0.012(3) -0.020(4)
C4 0.048(3) 0.106(5) 0.129(6) -0.032(5) 0.016(4) -0.019(4)
C5 0.043(2) 0.065(3) 0.058(3) 0.011(2) 0.017(2) 0.002(2)
C6 0.0314(19) 0.050(2) 0.043(2) 0.0075(18) -0.0034(16) -0.0060(17)
C7 0.0325(18) 0.054(2) 0.032(2) 0.0027(17) 0.0021(14) -0.0009(17)
C8 0.051(3) 0.072(3) 0.047(2) 0.015(2) -0.013(2) -0.011(2)
C9 0.045(3) 0.079(3) 0.044(3) -0.005(2) -0.008(2) -0.010(2)
C10 0.036(2) 0.063(3) 0.043(2) -0.008(2) -0.0019(18) -0.011(2)
C11 0.0284(18) 0.041(2) 0.041(2) 0.0019(16) -0.0017(15) 0.0004(16)
C12 0.0335(19) 0.050(2) 0.043(2) -0.012(2) -0.0042(17) 0.0094(17)
C13 0.062(3) 0.041(2) 0.092(4) -0.006(2) -0.029(3) 0.002(2)
C14 0.052(3) 0.050(3) 0.140(6) -0.013(3) -0.025(4) 0.001(2)
C15 0.032(2) 0.050(2) 0.054(3) -0.007(2) -0.0120(18) 0.0020(18)
C16 0.041(2) 0.051(3) 0.036(2) -0.0025(18) -0.0008(18) 0.0047(19)
C17 0.038(2) 0.049(2) 0.047(2) 0.0020(19) -0.0026(18) 0.0054(19)
C18 0.036(2) 0.068(3) 0.078(4) -0.006(3) 0.003(2) -0.005(2)
C19 0.046(3) 0.079(4) 0.078(4) -0.009(3) 0.011(3) 0.002(3)
C20 0.041(2) 0.048(2) 0.060(3) 0.004(2) 0.009(2) 0.0125(19)
N1 0.0302(14) 0.0412(15) 0.0352(15) -0.0015(11) -0.0015(15) 0.0045(15)
N2 0.0317(15) 0.0378(14) 0.0367(15) -0.0005(12) -0.0007(15) -0.0026(16)
N3 0.0361(18) 0.052(2) 0.046(2) 0.0064(17) 0.0012(16) -0.0047(16)
N4 0.0401(18) 0.0393(18) 0.0400(18) 0.0014(15) 0.0036(15) 0.0056(15)
O1 0.0261(13) 0.0452(17) 0.0389(16) 0.0019(13) 0.0021(11) -0.0016(12)
O2 0.0261(12) 0.0357(15) 0.0361(15) 0.0022(12) 0.0007(10) 0.0028(11)
O1W 0.056(2) 0.110(3) 0.090(3) -0.035(3) 0.019(2) -0.015(2)
O3 0.0407(15) 0.0396(13) 0.0411(14) -0.0046(11) 0.0039(13) -0.0057(13)
O2W 0.085(3) 0.086(3) 0.139(5) -0.063(3) 0.006(3) -0.025(3)
O4 0.136(4) 0.123(4) 0.064(3) -0.039(3) 0.025(3) -0.076(4)
O3W 0.065(3) 0.188(6) 0.065(3) -0.028(3) 0.009(2) -0.027(3)
O5 0.0327(14) 0.0445(14) 0.0358(13) -0.0002(10) 0.0003(11) 0.0081(12)
O4W 0.074(3) 0.106(3) 0.059(2) 0.007(2) -0.005(2) 0.006(3)
O6 0.060(2) 0.089(3) 0.050(2) -0.0195(19) -0.0160(17) 0.023(2)
O7 0.0368(14) 0.0416(15) 0.0359(15) 0.0017(13) -0.0011(12) -0.0061(12)
O8 0.0464(17) 0.075(2) 0.0444(18) 0.0108(16) -0.0029(14) -0.0219(17)
O9 0.0375(14) 0.0413(16) 0.0365(15) -0.0020(12) -0.0065(11) 0.0037(12)
O10 0.0362(15) 0.0487(17) 0.0547(19) -0.0052(14) -0.0101(13) 0.0108(13)
Co1 0.0271(2) 0.0374(2) 0.0313(2) -0.00050(17) -0.0005(2) 0.0003(2)
Co2 0.0297(2) 0.0377(2) 0.0334(2) 0.00092(19) 0.00287(19) 0.0015(2)

_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
C1 O4 1.217(6) . ?
C1 O3 1.289(6) . ?
C1 C2 1.502(7) . ?
C2 N3 1.499(6) . ?
C2 C3 1.536(9) . ?
C3 C4 1.524(10) . ?
C4 C5 1.487(8) . ?
C5 N3 1.521(6) . ?
C6 O8 1.247(5) . ?
C6 O7 1.292(5) . ?
C6 C7 1.500(6) . ?
C7 N2 1.507(5) . ?
C7 C8 1.521(6) . ?
C8 C9 1.514(7) . ?
C9 C10 1.516(7) . ?
C10 N2 1.501(5) . ?
C11 O10 1.242(5) . ?
C11 O9 1.289(5) . ?
C11 C12 1.518(6) . ?
C12 N1 1.491(5) . ?
C12 C13 1.518(7) . ?
C13 C14 1.491(8) . ?
C14 C15 1.499(7) . ?
C15 N1 1.513(5) . ?
C16 O6 1.233(6) . ?
C16 O5 1.280(5) . ?
C16 C17 1.504(6) . ?
C17 N4 1.513(6) . ?
C17 C18 1.520(6) . ?
C18 C19 1.521(8) . ?
C19 C20 1.491(7) . ?
C20 N4 1.500(5) . ?
N1 Co1 1.960(3) . ?
N2 Co1 1.958(3) . ?
N3 Co2 1.957(4) . ?
N4 Co2 1.971(4) . ?
O1 Co1 1.893(3) . ?
O1 Co2 1.915(3) . ?
O2 Co2 1.888(3) . ?
O2 Co1 1.893(3) . ?
O3 Co2 1.889(3) . ?
O5 Co2 1.902(3) . ?
O7 Co1 1.911(3) . ?
O9 Co1 1.916(3) . ?
Co1 Co2 2.8983(7) . ?

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
O4 C1 O3 123.4(5) . . ?
O4 C1 C2 119.3(5) . . ?
O3 C1 C2 117.2(4) . . ?
N3 C2 C1 110.5(4) . . ?
N3 C2 C3 102.9(5) . . ?
C1 C2 C3 113.8(5) . . ?
C4 C3 C2 104.0(5) . . ?
C5 C4 C3 104.2(5) . . ?
C4 C5 N3 106.5(5) . . ?
O8 C6 O7 123.0(4) . . ?
O8 C6 C7 119.0(4) . . ?
O7 C6 C7 118.0(4) . . ?
C6 C7 N2 110.0(3) . . ?
C6 C7 C8 113.8(4) . . ?
N2 C7 C8 103.7(3) . . ?
C9 C8 C7 102.7(4) . . ?
C8 C9 C10 103.5(4) . . ?
N2 C10 C9 105.2(3) . . ?
O10 C11 O9 124.8(4) . . ?
O10 C11 C12 117.9(4) . . ?
O9 C11 C12 117.3(3) . . ?
N1 C12 C13 105.1(3) . . ?
N1 C12 C11 109.6(3) . . ?
C13 C12 C11 111.6(4) . . ?
C14 C13 C12 103.5(4) . . ?
C13 C14 C15 105.8(5) . . ?
C14 C15 N1 106.3(4) . . ?
O6 C16 O5 123.1(4) . . ?
O6 C16 C17 119.4(4) . . ?
O5 C16 C17 117.6(4) . . ?
C16 C17 N4 110.2(3) . . ?
C16 C17 C18 115.1(4) . . ?
N4 C17 C18 104.3(4) . . ?
C17 C18 C19 103.3(4) . . ?
C20 C19 C18 104.7(4) . . ?
C19 C20 N4 107.4(4) . . ?
C12 N1 C15 106.7(3) . . ?
C12 N1 Co1 110.0(2) . . ?
C15 N1 Co1 117.0(3) . . ?
C10 N2 C7 108.0(3) . . ?
C10 N2 Co1 117.6(3) . . ?
C7 N2 Co1 109.2(2) . . ?
C2 N3 C5 108.2(4) . . ?
C2 N3 Co2 108.4(3) . . ?
C5 N3 Co2 118.2(3) . . ?
C20 N4 C17 106.9(3) . . ?
C20 N4 Co2 119.3(3) . . ?
C17 N4 Co2 107.5(3) . . ?
Co1 O1 Co2 99.11(12) . . ?
Co2 O2 Co1 100.09(12) . . ?
C1 O3 Co2 115.6(3) . . ?
C16 O5 Co2 115.3(3) . . ?
C6 O7 Co1 115.0(3) . . ?
C11 O9 Co1 115.4(3) . . ?
O2 Co1 O1 80.62(11) . . ?
O2 Co1 O7 94.01(12) . . ?
O1 Co1 O7 172.53(13) . . ?
O2 Co1 O9 172.12(12) . . ?
O1 Co1 O9 94.11(13) . . ?
O7 Co1 O9 91.74(12) . . ?
O2 Co1 N2 92.47(13) . . ?
O1 Co1 N2 88.60(13) . . ?
O7 Co1 N2 86.43(13) . . ?
O9 Co1 N2 93.26(13) . . ?
O2 Co1 N1 88.44(12) . . ?
O1 Co1 N1 92.44(13) . . ?
O7 Co1 N1 92.60(13) . . ?
O9 Co1 N1 85.92(13) . . ?
N2 Co1 N1 178.71(13) . . ?
O2 Co1 Co2 39.89(8) . . ?
O1 Co1 Co2 40.73(9) . . ?
O7 Co1 Co2 133.69(9) . . ?
O9 Co1 Co2 134.56(9) . . ?
N2 Co1 Co2 90.76(9) . . ?
N1 Co1 Co2 90.53(9) . . ?
O2 Co2 O3 93.15(12) . . ?
O2 Co2 O5 88.45(12) . . ?
O3 Co2 O5 177.30(12) . . ?
O2 Co2 O1 80.18(10) . . ?
O3 Co2 O1 89.17(12) . . ?
O5 Co2 O1 93.25(12) . . ?
O2 Co2 N3 175.08(14) . . ?
O3 Co2 N3 86.46(15) . . ?
O5 Co2 N3 92.12(15) . . ?
O1 Co2 N3 94.91(14) . . ?
O2 Co2 N4 92.77(13) . . ?
O3 Co2 N4 91.91(14) . . ?
O5 Co2 N4 85.84(13) . . ?
O1 Co2 N4 172.91(14) . . ?
N3 Co2 N4 92.15(16) . . ?
O2 Co2 Co1 40.02(8) . . ?
O3 Co2 Co1 91.55(9) . . ?
O5 Co2 Co1 91.08(8) . . ?
O1 Co2 Co1 40.16(8) . . ?
N3 Co2 Co1 135.07(12) . . ?
N4 Co2 Co1 132.78(11) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.449
_refine_diff_density_min         -0.418
_refine_diff_density_rms         0.077

# start Validation Reply Form
_vrf_PLAT306_compound_1          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?)
RESPONSE: This oxygen atom is molecule of water; hydrogen atoms
were not localized because of severe disorder
;
# end Validation Reply Form