# 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 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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#  except for the purpose of generating routine backup copies
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data_mo_am_109_skd_084_0m

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H62 Co2 N2 O12, C H4 O'
_chemical_formula_sum            'C43 H66 Co2 N2 O13'
_chemical_formula_weight         936.84

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
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   9.387(5)
_cell_length_b                   10.408(6)
_cell_length_c                   12.422(7)
_cell_angle_alpha                92.956(10)
_cell_angle_beta                 95.117(11)
_cell_angle_gamma                108.356(11)
_cell_volume                     1143.2(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2326
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      24.67

_exptl_crystal_description       rhombic
_exptl_crystal_colour            'dark red'
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.309
_exptl_crystal_size_min          0.164
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             496
_exptl_absorpt_coefficient_mu    0.789
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5664
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   (SADABS,Sheldrick,Bruker,2001)

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16313
_diffrn_reflns_av_R_equivalents  0.1063
_diffrn_reflns_av_sigmaI/netI    0.1103
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4498
_reflns_number_gt                3097
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_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)+(0.0796P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4498
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0949
_refine_ls_R_factor_gt           0.0598
_refine_ls_wR_factor_ref         0.1711
_refine_ls_wR_factor_gt          0.1512
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_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 0.44884(6) 0.11209(6) 0.47516(5) 0.0143(2) Uani 1 1 d . . .
O1 O 0.4439(3) -0.0580(3) 0.4062(2) 0.0151(6) Uani 1 1 d . . .
O2 O 0.2623(3) 0.0377(3) 0.5404(2) 0.0172(7) Uani 1 1 d . . .
O3 O 0.9961(4) 0.3575(3) 0.6095(3) 0.0271(8) Uani 1 1 d . . .
H3 H 1.0601 0.3262 0.5893 0.041 Uiso 1 1 calc R . .
O4 O 0.3409(3) 0.1532(3) 0.3562(2) 0.0163(6) Uani 1 1 d . . .
O5 O 0.4714(3) 0.2860(3) 0.5529(2) 0.0173(7) Uani 1 1 d . . .
O6 O 0.2279(3) 0.2652(3) 0.5640(3) 0.0238(7) Uani 1 1 d . . .
N1 N 0.6390(4) 0.1867(3) 0.4279(3) 0.0146(8) Uani 1 1 d . . .
C1 C 0.3007(4) -0.1586(4) 0.3837(3) 0.0152(9) Uani 1 1 d . . .
H1A H 0.3108 -0.2384 0.3456 0.018 Uiso 1 1 calc R . .
H1B H 0.2344 -0.1244 0.3373 0.018 Uiso 1 1 calc R . .
C2 C 0.7687(5) 0.1974(4) 0.5099(3) 0.0161(9) Uani 1 1 d . . .
C3 C 0.1535(4) -0.0940(4) 0.5235(4) 0.0152(9) Uani 1 1 d . . .
H3A H 0.0747 -0.0951 0.4671 0.018 Uiso 1 1 calc R . .
H3B H 0.1074 -0.1180 0.5897 0.018 Uiso 1 1 calc R . .
C4 C 0.8807(5) 0.3407(4) 0.5226(4) 0.0204(10) Uani 1 1 d . . .
H4A H 0.9264 0.3601 0.4557 0.024 Uiso 1 1 calc R . .
H4B H 0.8274 0.4051 0.5358 0.024 Uiso 1 1 calc R . .
C5 C 0.6577(5) 0.2099(4) 0.3281(3) 0.0164(9) Uani 1 1 d . . .
H5 H 0.7563 0.2345 0.3102 0.020 Uiso 1 1 calc R . .
C6 C 0.5414(5) 0.2014(4) 0.2419(3) 0.0183(10) Uani 1 1 d . . .
C7 C 0.5857(5) 0.2222(4) 0.1360(4) 0.0213(10) Uani 1 1 d . . .
H7 H 0.6866 0.2382 0.1259 0.026 Uiso 1 1 calc R . .
C8 C 0.4855(5) 0.2195(5) 0.0485(4) 0.0238(10) Uani 1 1 d . . .
C9 C 0.3383(5) 0.2084(5) 0.0709(4) 0.0250(11) Uani 1 1 d . . .
H9 H 0.2701 0.2137 0.0136 0.030 Uiso 1 1 calc R . .
C10 C 0.2869(5) 0.1901(4) 0.1725(4) 0.0202(10) Uani 1 1 d . . .
C11 C 0.1256(5) 0.1821(5) 0.1907(4) 0.0247(11) Uani 1 1 d . . .
C12 C 0.1294(5) 0.2961(5) 0.2748(4) 0.0298(12) Uani 1 1 d . . .
H12A H 0.1762 0.2827 0.3434 0.045 Uiso 1 1 calc R . .
H12B H 0.0282 0.2951 0.2823 0.045 Uiso 1 1 calc R . .
H12C H 0.1862 0.3820 0.2516 0.045 Uiso 1 1 calc R . .
C13 C 0.0346(6) 0.2003(6) 0.0858(4) 0.0427(15) Uani 1 1 d . . .
H13A H 0.0801 0.2895 0.0631 0.064 Uiso 1 1 calc R . .
H13B H -0.0674 0.1894 0.0994 0.064 Uiso 1 1 calc R . .
H13C H 0.0347 0.1334 0.0297 0.064 Uiso 1 1 calc R . .
C14 C 0.0397(5) 0.0408(5) 0.2277(4) 0.0303(12) Uani 1 1 d . . .
H14A H 0.0421 -0.0292 0.1751 0.046 Uiso 1 1 calc R . .
H14B H -0.0632 0.0348 0.2343 0.046 Uiso 1 1 calc R . .
H14C H 0.0872 0.0293 0.2966 0.046 Uiso 1 1 calc R . .
C15 C 0.3907(5) 0.1800(4) 0.2607(3) 0.0169(9) Uani 1 1 d . . .
C16 C 0.5288(6) 0.2337(5) -0.0684(4) 0.0288(11) Uani 1 1 d . . .
C17 C 0.6643(7) 0.1849(8) -0.0809(4) 0.0542(19) Uani 1 1 d . . .
H17A H 0.6796 0.1790 -0.1562 0.081 Uiso 1 1 calc R . .
H17B H 0.6457 0.0970 -0.0539 0.081 Uiso 1 1 calc R . .
H17C H 0.7529 0.2480 -0.0406 0.081 Uiso 1 1 calc R . .
C18 C 0.4022(7) 0.1456(7) -0.1497(4) 0.0474(16) Uani 1 1 d . . .
H18A H 0.3201 0.1822 -0.1540 0.071 Uiso 1 1 calc R . .
H18B H 0.3681 0.0551 -0.1273 0.071 Uiso 1 1 calc R . .
H18C H 0.4380 0.1436 -0.2196 0.071 Uiso 1 1 calc R . .
C19 C 0.5630(8) 0.3805(6) -0.0963(5) 0.0558(18) Uani 1 1 d . . .
H19A H 0.5818 0.3865 -0.1708 0.084 Uiso 1 1 calc R . .
H19B H 0.6505 0.4372 -0.0506 0.084 Uiso 1 1 calc R . .
H19C H 0.4782 0.4103 -0.0849 0.084 Uiso 1 1 calc R . .
C20 C 0.3665(5) 0.3311(4) 0.5788(3) 0.0187(10) Uani 1 1 d . . .
C21 C 0.4148(5) 0.4753(4) 0.6296(4) 0.0239(10) Uani 1 1 d . . .
H21A H 0.3937 0.5335 0.5773 0.036 Uiso 1 1 calc R . .
H21B H 0.5211 0.5050 0.6531 0.036 Uiso 1 1 calc R . .
H21C H 0.3602 0.4792 0.6909 0.036 Uiso 1 1 calc R . .
C22 C 0.9147(13) 0.5518(12) 0.1366(9) 0.048(3) Uani 0.50 1 d P . .
H22A H 0.8733 0.6241 0.1484 0.072 Uiso 0.50 1 calc PR . .
H22B H 0.8702 0.5016 0.0683 0.072 Uiso 0.50 1 calc PR . .
H22C H 1.0221 0.5891 0.1359 0.072 Uiso 0.50 1 calc PR . .
O7 O 0.8857(7) 0.4712(5) 0.2140(5) 0.0187(13) Uani 0.50 1 d P . .
H7A H 0.9094 0.5162 0.2728 0.028 Uiso 0.50 1 calc PR . .


_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 O4 1.862(3) . ?
Co1 N1 1.869(4) . ?
Co1 O1 1.912(3) . ?
Co1 O1 1.918(3) 2_656 ?
Co1 O2 1.945(3) . ?
Co1 O5 1.948(3) . ?
Co1 Co1 2.8640(16) 2_656 ?
O1 C1 1.414(5) . ?
O1 Co1 1.918(3) 2_656 ?
O2 C3 1.420(5) . ?
O3 C4 1.421(5) . ?
O3 H3 0.8200 . ?
O4 C15 1.324(5) . ?
O5 C20 1.275(5) . ?
O6 C20 1.257(5) . ?
N1 C5 1.293(5) . ?
N1 C2 1.488(5) . ?
C1 C2 1.542(6) 2_656 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C4 1.521(6) . ?
C2 C3 1.538(6) 2_656 ?
C2 C1 1.542(6) 2_656 ?
C3 C2 1.538(6) 2_656 ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C6 1.437(6) . ?
C5 H5 0.9300 . ?
C6 C15 1.404(6) . ?
C6 C7 1.421(6) . ?
C7 C8 1.365(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.403(7) . ?
C8 C16 1.545(6) . ?
C9 C10 1.392(6) . ?
C9 H9 0.9300 . ?
C10 C15 1.431(6) . ?
C10 C11 1.527(6) . ?
C11 C12 1.530(7) . ?
C11 C13 1.546(6) . ?
C11 C14 1.554(6) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C16 C18 1.509(8) . ?
C16 C19 1.524(7) . ?
C16 C17 1.528(7) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C21 1.510(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 O7 1.299(11) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
O7 H7A 0.8200 . ?

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 Co1 N1 95.72(14) . . ?
O4 Co1 O1 93.27(12) . . ?
N1 Co1 O1 87.32(13) . . ?
O4 Co1 O1 176.37(13) . 2_656 ?
N1 Co1 O1 85.10(13) . 2_656 ?
O1 Co1 O1 83.23(13) . 2_656 ?
O4 Co1 O2 90.02(13) . . ?
N1 Co1 O2 173.71(14) . . ?
O1 Co1 O2 94.95(12) . . ?
O1 Co1 O2 89.34(12) 2_656 . ?
O4 Co1 O5 91.36(13) . . ?
N1 Co1 O5 89.67(14) . . ?
O1 Co1 O5 174.70(12) . . ?
O1 Co1 O5 92.17(12) 2_656 . ?
O2 Co1 O5 87.61(12) . . ?
O4 Co1 Co1 134.96(10) . 2_656 ?
N1 Co1 Co1 84.92(10) . 2_656 ?
O1 Co1 Co1 41.69(8) . 2_656 ?
O1 Co1 Co1 41.53(9) 2_656 2_656 ?
O2 Co1 Co1 92.86(9) . 2_656 ?
O5 Co1 Co1 133.65(9) . 2_656 ?
C1 O1 Co1 116.7(2) . . ?
C1 O1 Co1 107.4(2) . 2_656 ?
Co1 O1 Co1 96.77(13) . 2_656 ?
C3 O2 Co1 129.7(3) . . ?
C4 O3 H3 109.5 . . ?
C15 O4 Co1 125.3(3) . . ?
C20 O5 Co1 127.3(3) . . ?
C5 N1 C2 121.6(4) . . ?
C5 N1 Co1 123.0(3) . . ?
C2 N1 Co1 114.8(3) . . ?
O1 C1 C2 110.2(3) . 2_656 ?
O1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 2_656 . ?
O1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 2_656 . ?
H1A C1 H1B 108.1 . . ?
N1 C2 C4 110.9(3) . . ?
N1 C2 C3 109.7(3) . 2_656 ?
C4 C2 C3 110.5(3) . 2_656 ?
N1 C2 C1 105.6(3) . 2_656 ?
C4 C2 C1 111.3(4) . 2_656 ?
C3 C2 C1 108.8(3) 2_656 2_656 ?
O2 C3 C2 109.2(3) . 2_656 ?
O2 C3 H3A 109.8 . . ?
C2 C3 H3A 109.8 2_656 . ?
O2 C3 H3B 109.8 . . ?
C2 C3 H3B 109.8 2_656 . ?
H3A C3 H3B 108.3 . . ?
O3 C4 C2 111.8(3) . . ?
O3 C4 H4A 109.3 . . ?
C2 C4 H4A 109.3 . . ?
O3 C4 H4B 109.3 . . ?
C2 C4 H4B 109.3 . . ?
H4A C4 H4B 107.9 . . ?
N1 C5 C6 126.5(4) . . ?
N1 C5 H5 116.7 . . ?
C6 C5 H5 116.7 . . ?
C15 C6 C7 120.4(4) . . ?
C15 C6 C5 122.2(4) . . ?
C7 C6 C5 117.4(4) . . ?
C8 C7 C6 122.4(4) . . ?
C8 C7 H7 118.8 . . ?
C6 C7 H7 118.8 . . ?
C7 C8 C9 115.9(4) . . ?
C7 C8 C16 123.4(4) . . ?
C9 C8 C16 120.6(4) . . ?
C10 C9 C8 124.9(4) . . ?
C10 C9 H9 117.6 . . ?
C8 C9 H9 117.6 . . ?
C9 C10 C15 117.8(4) . . ?
C9 C10 C11 121.7(4) . . ?
C15 C10 C11 120.5(4) . . ?
C10 C11 C12 109.5(4) . . ?
C10 C11 C13 112.0(4) . . ?
C12 C11 C13 107.2(4) . . ?
C10 C11 C14 110.2(4) . . ?
C12 C11 C14 111.0(4) . . ?
C13 C11 C14 106.9(4) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 C15 C6 123.3(4) . . ?
O4 C15 C10 118.6(4) . . ?
C6 C15 C10 118.1(4) . . ?
C18 C16 C19 108.0(4) . . ?
C18 C16 C17 106.3(5) . . ?
C19 C16 C17 110.9(5) . . ?
C18 C16 C8 111.2(4) . . ?
C19 C16 C8 110.4(4) . . ?
C17 C16 C8 110.0(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O6 C20 O5 124.9(4) . . ?
O6 C20 C21 118.5(4) . . ?
O5 C20 C21 116.6(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O7 C22 H22A 109.5 . . ?
O7 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O7 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C22 O7 H7A 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.109
_database_code_depnum_ccdc_archive 'CCDC 950083'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_am_skd_co2oac
_audit_creation_date             2014-07-30
_audit_creation_method           
;
  Olex2 1.2-ac2
  (compiled 2012.03.27 svn.r2268, GUI svn.r4156)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C40 H61 Co2 N2 O10, 2(C H4 O), H2 O'
_chemical_formula_sum            'C42 H71 Co2 N2 O13'
_chemical_formula_weight         929.87
_chemical_melting_point          ?
_chemical_oxdiff_formula         C42H68Co2N2O13
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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.6122(6)
_cell_length_b                   10.7435(5)
_cell_length_c                   20.9793(13)
_cell_angle_alpha                85.602(4)
_cell_angle_beta                 76.259(5)
_cell_angle_gamma                86.473(4)
_cell_volume                     2314.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3859
_cell_measurement_temperature    99.9(2)
_cell_measurement_theta_max      24.9630
_cell_measurement_theta_min      1.9750
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rhombic
_exptl_crystal_F_000             990
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.092
_exptl_crystal_size_min          0.045
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11554
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.98
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9955
_diffrn_measured_fraction_theta_max 0.9955
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -15.00  109.00   1.0000  320.0000
omega____ theta____ kappa____ phi______ frames
    -       27.5074   77.0000    0.0000 124

#__ type_ start__ end____ width___ exp.time_
  2 omega  -15.00  110.00   1.0000  320.0000
omega____ theta____ kappa____ phi______ frames
    -       27.5074   77.0000  120.0000 125

#__ type_ start__ end____ width___ exp.time_
  3 omega  -15.00  110.00   1.0000  320.0000
omega____ theta____ kappa____ phi______ frames
    -       27.5074   77.0000 -120.0000 125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0373077000
_diffrn_orient_matrix_UB_12      0.0226598000
_diffrn_orient_matrix_UB_13      0.0202049000
_diffrn_orient_matrix_UB_21      -0.0564371000
_diffrn_orient_matrix_UB_22      0.0043708000
_diffrn_orient_matrix_UB_23      0.0259647000
_diffrn_orient_matrix_UB_31      0.0129202000
_diffrn_orient_matrix_UB_32      -0.0621356000
_diffrn_orient_matrix_UB_33      0.0115766000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6641
_reflns_number_total             8137
_reflns_odcompleteness_completeness 85.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33c (release 11-04-2014 CrysAlis171 .NET)
(compiled Apr 11 2014,15:12:41)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'J. Appl. Cryst. (2007) 40, 786-790'
_refine_diff_density_max         1.238
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         8137
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0929
_refine_ls_restrained_S_all      1.205
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0458P)²+25.0016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2303
_refine_ls_wR_factor_ref         0.2388
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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 0.84799(9) 0.31571(9) 0.34197(5) 0.0144(3) Uani 1 1 d . . .
Co2 Co 0.81385(10) 0.29734(9) 0.48870(5) 0.0164(3) Uani 1 1 d . . .
O9 O 0.8826(5) 0.2718(5) 0.5796(2) 0.0171(11) Uani 1 1 d . . .
O5 O 0.7336(5) 0.3377(5) 0.2847(2) 0.0175(11) Uani 1 1 d . . .
O2 O 0.7085(5) 0.3263(5) 0.4187(2) 0.0166(11) Uani 1 1 d . . .
O8 O 0.9658(5) -0.1456(5) 0.3492(3) 0.0213(12) Uani 1 1 d . . .
H8 H 0.9939 -0.1964 0.3742 0.032 Uiso 1 1 calc R . .
O10 O 0.6778(5) 0.3142(5) 0.5817(3) 0.0217(12) Uani 1 1 d . . .
O6 O 0.9567(5) 0.2886(5) 0.4047(3) 0.0181(11) Uani 1 1 d . . .
O1 O 0.9946(5) 0.3065(5) 0.2701(2) 0.0176(11) Uani 1 1 d . . .
O7 O 0.8029(5) 0.1035(5) 0.4941(3) 0.0225(12) Uani 1 1 d D . .
H7 H 0.759(7) 0.067(3) 0.5291(18) 0.034 Uiso 1 1 d D . .
O4 O 0.5706(5) 0.7121(5) 0.4172(3) 0.0238(12) Uani 1 1 d . . .
H4 H 0.5051 0.7173 0.4026 0.036 Uiso 1 1 calc R . .
O11 O 0.8501(5) 0.5604(5) 0.6011(3) 0.0208(12) Uani 1 1 d . . .
H11 H 0.9104 0.6076 0.5942 0.031 Uiso 1 1 calc R . .
O3 O 0.8460(5) 0.4844(5) 0.4876(3) 0.0184(11) Uani 1 1 d D . .
H3 H 0.842(8) 0.503(4) 0.5267(14) 0.028 Uiso 1 1 d D . .
O12 O 0.6603(6) 0.9617(6) 0.5867(3) 0.0288(13) Uani 1 1 d . . .
H12 H 0.6092 0.9314 0.5691 0.043 Uiso 1 1 calc R . .
N2 N 0.8509(6) 0.1376(5) 0.3465(3) 0.0163(13) Uani 1 1 d . . .
N1 N 0.8451(6) 0.4935(5) 0.3438(3) 0.0143(13) Uani 1 1 d . . .
C2 C 1.0137(7) 0.5264(7) 0.2439(4) 0.0153(15) Uani 1 1 d . . .
C25 C 0.7256(7) 0.1209(7) 0.2651(4) 0.0170(16) Uani 1 1 d . . .
C34 C 0.7928(7) 0.0739(7) 0.3140(4) 0.0161(15) Uani 1 1 d . . .
H34 H 0.7945 -0.0122 0.3231 0.019 Uiso 1 1 calc R . .
O13 O 0.4955(7) 0.1739(7) 0.4595(3) 0.050(2) Uani 1 1 d G . .
H13D H 0.4733 0.1618 0.5011 0.075 Uiso 1 1 d G . .
H13E H 0.5570 0.2242 0.4492 0.075 Uiso 1 1 d G . .
C35 C 0.9384(7) 0.0721(7) 0.3849(4) 0.0186(16) Uani 1 1 d . . .
C21 C 0.6526(7) 0.2861(7) 0.1941(4) 0.0157(15) Uani 1 1 d . . .
C39 C 0.7654(7) 0.2938(7) 0.6131(4) 0.0200(17) Uani 1 1 d . . .
C15 C 0.9224(7) 0.5644(7) 0.3020(4) 0.0164(15) Uani 1 1 d . . .
H15 H 0.9187 0.6486 0.3103 0.020 Uiso 1 1 calc R . .
C6 C 1.1222(7) 0.3754(7) 0.1655(4) 0.0189(16) Uani 1 1 d . . .
C4 C 1.1415(7) 0.6031(7) 0.1378(4) 0.0179(16) Uani 1 1 d . . .
C20 C 0.7051(7) 0.2508(7) 0.2499(4) 0.0157(15) Uani 1 1 d . . .
C22 C 0.6239(7) 0.1920(7) 0.1585(4) 0.0203(17) Uani 1 1 d . . .
H22 H 0.5879 0.2157 0.1229 0.024 Uiso 1 1 calc R . .
C1 C 1.0391(7) 0.3992(7) 0.2293(4) 0.0148(15) Uani 1 1 d . . .
C16 C 0.7418(7) 0.5491(7) 0.3966(4) 0.0171(16) Uani 1 1 d . . .
C5 C 1.1685(7) 0.4765(7) 0.1239(4) 0.0189(16) Uani 1 1 d . . .
H5 H 1.2220 0.4599 0.0832 0.023 Uiso 1 1 calc R . .
C3 C 1.0657(7) 0.6249(7) 0.1990(4) 0.0192(16) Uani 1 1 d . . .
H3A H 1.0483 0.7067 0.2112 0.023 Uiso 1 1 calc R . .
C23 C 0.6455(7) 0.0637(7) 0.1726(4) 0.0171(16) Uani 1 1 d . . .
C17 C 0.6443(7) 0.4478(7) 0.4187(4) 0.0153(15) Uani 1 1 d . . .
H17A H 0.5932 0.4621 0.4626 0.018 Uiso 1 1 calc R . .
H17B H 0.5857 0.4515 0.3894 0.018 Uiso 1 1 calc R . .
C18 C 0.7999(7) 0.5878(7) 0.4518(4) 0.0168(16) Uani 1 1 d D . .
H18A H 0.8712 0.6418 0.4331 0.020 Uiso 1 1 calc R . .
H18B H 0.7344 0.6355 0.4818 0.020 Uiso 1 1 calc R . .
C37 C 0.8611(8) 0.0123(7) 0.4487(4) 0.0206(17) Uani 1 1 d D . .
H37A H 0.7938 -0.0359 0.4397 0.025 Uiso 1 1 calc R . .
H37B H 0.9180 -0.0445 0.4684 0.025 Uiso 1 1 calc R . .
C26 C 0.6336(7) 0.4239(7) 0.1728(4) 0.0178(16) Uani 1 1 d . . .
C11 C 1.1552(7) 0.2421(7) 0.1441(4) 0.0220(17) Uani 1 1 d . . .
C38 C 1.0256(7) -0.0308(7) 0.3465(4) 0.0183(16) Uani 1 1 d . . .
H38A H 1.0532 -0.0005 0.3008 0.022 Uiso 1 1 calc R . .
H38B H 1.1027 -0.0455 0.3636 0.022 Uiso 1 1 calc R . .
C31 C 0.5621(8) 0.0104(7) 0.0744(4) 0.0250(18) Uani 1 1 d . . .
H31A H 0.4817 0.0559 0.0909 0.037 Uiso 1 1 calc R . .
H31B H 0.5466 -0.0576 0.0505 0.037 Uiso 1 1 calc R . .
H31C H 0.6219 0.0651 0.0457 0.037 Uiso 1 1 calc R . .
C29 C 0.5785(8) 0.4423(7) 0.1109(4) 0.0229(17) Uani 1 1 d . . .
H29A H 0.6364 0.4020 0.0753 0.034 Uiso 1 1 calc R . .
H29B H 0.5697 0.5300 0.0990 0.034 Uiso 1 1 calc R . .
H29C H 0.4950 0.4064 0.1197 0.034 Uiso 1 1 calc R . .
C7 C 1.1936(7) 0.7056(8) 0.0860(4) 0.0229(17) Uani 1 1 d . . .
C28 C 0.7626(8) 0.4895(8) 0.1569(4) 0.0254(18) Uani 1 1 d . . .
H28A H 0.7982 0.4835 0.1951 0.038 Uiso 1 1 calc R . .
H28B H 0.7481 0.5759 0.1440 0.038 Uiso 1 1 calc R . .
H28C H 0.8225 0.4502 0.1216 0.038 Uiso 1 1 calc R . .
C36 C 1.0269(7) 0.1711(7) 0.3945(4) 0.0205(17) Uani 1 1 d . . .
H36A H 1.0629 0.1458 0.4321 0.025 Uiso 1 1 calc R . .
H36B H 1.0982 0.1795 0.3560 0.025 Uiso 1 1 calc R . .
C24 C 0.6950(7) 0.0321(7) 0.2264(4) 0.0188(16) Uani 1 1 d . . .
H24 H 0.7089 -0.0521 0.2379 0.023 Uiso 1 1 calc R . .
C19 C 0.6777(7) 0.6672(7) 0.3686(4) 0.0192(16) Uani 1 1 d . . .
H19A H 0.7407 0.7314 0.3550 0.023 Uiso 1 1 calc R . .
H19B H 0.6482 0.6475 0.3303 0.023 Uiso 1 1 calc R . .
C14 C 1.0304(8) 0.1763(7) 0.1458(4) 0.0263(19) Uani 1 1 d . . .
H14A H 0.9795 0.1684 0.1902 0.040 Uiso 1 1 calc R . .
H14B H 1.0520 0.0947 0.1294 0.040 Uiso 1 1 calc R . .
H14C H 0.9813 0.2244 0.1187 0.040 Uiso 1 1 calc R . .
C30 C 0.6196(8) -0.0412(8) 0.1321(4) 0.0254(18) Uani 1 1 d . . .
C9 C 1.3418(7) 0.6858(7) 0.0619(4) 0.0224(17) Uani 1 1 d . . .
H9A H 1.3813 0.6832 0.0987 0.034 Uiso 1 1 calc R . .
H9B H 1.3752 0.7535 0.0311 0.034 Uiso 1 1 calc R . .
H9C H 1.3613 0.6084 0.0408 0.034 Uiso 1 1 calc R . .
C8 C 1.1295(8) 0.7007(8) 0.0274(4) 0.0283(19) Uani 1 1 d . . .
H8A H 1.1476 0.6200 0.0097 0.042 Uiso 1 1 calc R . .
H8B H 1.1638 0.7639 -0.0060 0.042 Uiso 1 1 calc R . .
H8C H 1.0374 0.7151 0.0421 0.042 Uiso 1 1 calc R . .
C33 C 0.7462(9) -0.1158(8) 0.1047(5) 0.037(2) Uani 1 1 d . . .
H33A H 0.8111 -0.0596 0.0815 0.055 Uiso 1 1 calc R . .
H33B H 0.7313 -0.1741 0.0751 0.055 Uiso 1 1 calc R . .
H33C H 0.7757 -0.1603 0.1402 0.055 Uiso 1 1 calc R . .
C13 C 1.2301(8) 0.1699(7) 0.1913(4) 0.0245(18) Uani 1 1 d . . .
H13A H 1.3112 0.2079 0.1877 0.037 Uiso 1 1 calc R . .
H13B H 1.2462 0.0846 0.1797 0.037 Uiso 1 1 calc R . .
H13C H 1.1793 0.1723 0.2356 0.037 Uiso 1 1 calc R . .
C27 C 0.5351(8) 0.4904(8) 0.2278(4) 0.0275(19) Uani 1 1 d . . .
H27A H 0.4518 0.4549 0.2344 0.041 Uiso 1 1 calc R . .
H27B H 0.5281 0.5779 0.2152 0.041 Uiso 1 1 calc R . .
H27C H 0.5644 0.4795 0.2679 0.041 Uiso 1 1 calc R . .
C12 C 1.2405(8) 0.2369(8) 0.0751(4) 0.0270(19) Uani 1 1 d . . .
H12A H 1.1946 0.2760 0.0441 0.040 Uiso 1 1 calc R . .
H12B H 1.2625 0.1513 0.0654 0.040 Uiso 1 1 calc R . .
H12C H 1.3185 0.2800 0.0722 0.040 Uiso 1 1 calc R . .
C10 C 1.1653(9) 0.8344(8) 0.1121(4) 0.034(2) Uani 1 1 d . . .
H10A H 1.0732 0.8523 0.1228 0.052 Uiso 1 1 calc R . .
H10B H 1.2066 0.8955 0.0792 0.052 Uiso 1 1 calc R . .
H10C H 1.1981 0.8372 0.1508 0.052 Uiso 1 1 calc R . .
C41 C 0.7335(8) 0.6233(9) 0.6359(5) 0.034(2) Uani 1 1 d . . .
H41A H 0.7199 0.7015 0.6126 0.051 Uiso 1 1 calc R . .
H41B H 0.7418 0.6383 0.6792 0.051 Uiso 1 1 calc R . .
H41C H 0.6610 0.5721 0.6392 0.051 Uiso 1 1 calc R . .
C40 C 0.7374(8) 0.2943(7) 0.6844(4) 0.0221(17) Uani 1 1 d . . .
H40A H 0.7786 0.2218 0.7017 0.033 Uiso 1 1 calc R . .
H40B H 0.6452 0.2933 0.7018 0.033 Uiso 1 1 calc R . .
H40C H 0.7698 0.3683 0.6965 0.033 Uiso 1 1 calc R . .
C42 C 0.5970(9) 0.9889(9) 0.6513(5) 0.040(2) Uani 1 1 d . . .
H42A H 0.5265 1.0489 0.6502 0.060 Uiso 1 1 calc R . .
H42B H 0.6574 1.0227 0.6722 0.060 Uiso 1 1 calc R . .
H42C H 0.5638 0.9138 0.6756 0.060 Uiso 1 1 calc R . .
C32 C 0.5212(10) -0.1308(8) 0.1763(5) 0.036(2) Uani 1 1 d . . .
H32A H 0.5572 -0.1686 0.2114 0.054 Uiso 1 1 calc R . .
H32B H 0.5034 -0.1948 0.1505 0.054 Uiso 1 1 calc R . .
H32C H 0.4421 -0.0846 0.1943 0.054 Uiso 1 1 calc R . .


_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 O5 1.894(5) . ?
Co1 O2 1.916(5) . ?
Co1 O6 1.942(5) . ?
Co1 O1 1.895(5) . ?
Co1 N2 1.908(6) . ?
Co1 N1 1.912(6) . ?
Co2 O9 2.190(5) . ?
Co2 O2 2.042(5) . ?
Co2 O10 2.147(5) . ?
Co2 O6 2.037(5) . ?
Co2 O7 2.085(5) . ?
Co2 O3 2.056(5) . ?
O9 C39 1.293(9) . ?
O5 C20 1.319(9) . ?
O2 C17 1.434(8) . ?
O8 C38 1.412(9) . ?
O10 C39 1.261(9) . ?
O6 C36 1.430(8) . ?
O1 C1 1.297(9) . ?
O7 C37 1.428(9) . ?
O4 C19 1.422(9) . ?
O11 C41 1.436(10) . ?
O3 C18 1.421(9) . ?
O12 C42 1.406(11) . ?
N2 C34 1.281(9) . ?
N2 C35 1.481(9) . ?
N1 C15 1.286(9) . ?
N1 C16 1.493(9) . ?
C2 C15 1.434(10) . ?
C2 C1 1.420(10) . ?
C2 C3 1.408(11) . ?
C25 C34 1.427(10) . ?
C25 C20 1.422(10) . ?
C25 C24 1.398(10) . ?
C35 C37 1.512(11) . ?
C35 C38 1.544(10) . ?
C35 C36 1.516(10) . ?
C21 C20 1.429(10) . ?
C21 C22 1.391(10) . ?
C21 C26 1.529(10) . ?
C39 C40 1.453(11) . ?
C6 C1 1.449(10) . ?
C6 C5 1.378(11) . ?
C6 C11 1.529(11) . ?
C4 C5 1.410(11) . ?
C4 C3 1.373(11) . ?
C4 C7 1.519(11) . ?
C22 C23 1.404(11) . ?
C16 C17 1.518(10) . ?
C16 C18 1.530(10) . ?
C16 C19 1.545(10) . ?
C23 C24 1.366(10) . ?
C23 C30 1.538(11) . ?
C26 C29 1.542(10) . ?
C26 C28 1.532(11) . ?
C26 C27 1.548(11) . ?
C11 C14 1.532(11) . ?
C11 C13 1.547(11) . ?
C11 C12 1.517(11) . ?
C31 C30 1.533(11) . ?
C7 C9 1.540(11) . ?
C7 C8 1.545(11) . ?
C7 C10 1.514(11) . ?
C30 C33 1.532(12) . ?
C30 C32 1.550(12) . ?

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
O5 Co1 O2 92.6(2) . . ?
O5 Co1 O6 176.5(2) . . ?
O5 Co1 O1 91.6(2) . . ?
O5 Co1 N2 95.1(2) . . ?
O5 Co1 N1 88.1(2) . . ?
O2 Co1 O6 84.3(2) . . ?
O1 Co1 O2 175.7(2) . . ?
O1 Co1 O6 91.5(2) . . ?
O1 Co1 N2 87.6(2) . . ?
O1 Co1 N1 94.8(2) . . ?
N2 Co1 O2 93.0(2) . . ?
N2 Co1 O6 83.4(2) . . ?
N2 Co1 N1 176.0(3) . . ?
N1 Co1 O2 84.4(2) . . ?
N1 Co1 O6 93.3(2) . . ?
O2 Co2 O9 166.65(19) . . ?
O2 Co2 O10 106.2(2) . . ?
O2 Co2 O7 94.0(2) . . ?
O2 Co2 O3 92.6(2) . . ?
O10 Co2 O9 60.45(19) . . ?
O6 Co2 O9 114.50(19) . . ?
O6 Co2 O2 78.8(2) . . ?
O6 Co2 O10 174.1(2) . . ?
O6 Co2 O7 90.1(2) . . ?
O6 Co2 O3 88.2(2) . . ?
O7 Co2 O9 86.6(2) . . ?
O7 Co2 O10 92.7(2) . . ?
O3 Co2 O9 87.7(2) . . ?
O3 Co2 O10 88.4(2) . . ?
O3 Co2 O7 172.7(2) . . ?
C39 O9 Co2 89.6(4) . . ?
C20 O5 Co1 125.7(4) . . ?
Co1 O2 Co2 98.8(2) . . ?
C17 O2 Co1 109.8(4) . . ?
C17 O2 Co2 113.3(4) . . ?
C39 O10 Co2 92.4(5) . . ?
Co1 O6 Co2 98.1(2) . . ?
C36 O6 Co1 108.7(4) . . ?
C36 O6 Co2 116.2(5) . . ?
C1 O1 Co1 125.4(4) . . ?
C37 O7 Co2 131.5(4) . . ?
C18 O3 Co2 129.8(4) . . ?
C34 N2 Co1 124.2(5) . . ?
C34 N2 C35 119.3(6) . . ?
C35 N2 Co1 116.2(4) . . ?
C15 N1 Co1 124.1(5) . . ?
C15 N1 C16 120.2(6) . . ?
C16 N1 Co1 115.6(5) . . ?
C1 C2 C15 122.5(7) . . ?
C3 C2 C15 115.0(6) . . ?
C3 C2 C1 122.1(7) . . ?
C20 C25 C34 122.9(7) . . ?
C24 C25 C34 115.9(7) . . ?
C24 C25 C20 120.7(7) . . ?
N2 C34 C25 127.0(7) . . ?
N2 C35 C37 110.8(6) . . ?
N2 C35 C38 112.0(6) . . ?
N2 C35 C36 105.0(6) . . ?
C37 C35 C38 108.3(6) . . ?
C37 C35 C36 113.6(6) . . ?
C36 C35 C38 107.2(6) . . ?
C20 C21 C26 120.6(6) . . ?
C22 C21 C20 118.3(7) . . ?
C22 C21 C26 121.1(7) . . ?
O9 C39 C40 120.6(7) . . ?
O10 C39 O9 117.5(7) . . ?
O10 C39 C40 121.9(7) . . ?
N1 C15 C2 126.3(7) . . ?
C1 C6 C11 121.1(7) . . ?
C5 C6 C1 118.1(7) . . ?
C5 C6 C11 120.8(7) . . ?
C5 C4 C7 120.0(7) . . ?
C3 C4 C5 116.0(7) . . ?
C3 C4 C7 123.9(7) . . ?
O5 C20 C25 122.7(6) . . ?
O5 C20 C21 119.8(6) . . ?
C25 C20 C21 117.5(6) . . ?
C21 C22 C23 124.6(7) . . ?
O1 C1 C2 123.5(6) . . ?
O1 C1 C6 120.0(6) . . ?
C2 C1 C6 116.5(7) . . ?
N1 C16 C17 104.5(5) . . ?
N1 C16 C18 110.5(6) . . ?
N1 C16 C19 110.2(6) . . ?
C17 C16 C18 113.3(6) . . ?
C17 C16 C19 110.5(6) . . ?
C18 C16 C19 107.7(6) . . ?
C6 C5 C4 125.6(7) . . ?
C4 C3 C2 121.7(7) . . ?
C22 C23 C30 125.2(7) . . ?
C24 C23 C22 116.1(7) . . ?
C24 C23 C30 118.7(7) . . ?
O2 C17 C16 111.0(6) . . ?
O3 C18 C16 113.0(6) . . ?
O7 C37 C35 111.7(6) . . ?
C21 C26 C29 112.6(6) . . ?
C21 C26 C28 111.0(6) . . ?
C21 C26 C27 110.0(6) . . ?
C29 C26 C27 106.5(6) . . ?
C28 C26 C29 107.0(6) . . ?
C28 C26 C27 109.6(6) . . ?
C6 C11 C14 110.0(6) . . ?
C6 C11 C13 109.1(6) . . ?
C14 C11 C13 109.7(7) . . ?
C12 C11 C6 113.1(7) . . ?
C12 C11 C14 107.6(7) . . ?
C12 C11 C13 107.2(6) . . ?
O8 C38 C35 114.6(6) . . ?
C4 C7 C9 109.7(6) . . ?
C4 C7 C8 109.1(6) . . ?
C9 C7 C8 109.3(6) . . ?
C10 C7 C4 112.2(7) . . ?
C10 C7 C9 108.2(7) . . ?
C10 C7 C8 108.2(7) . . ?
O6 C36 C35 110.6(6) . . ?
C23 C24 C25 122.9(7) . . ?
O4 C19 C16 110.0(6) . . ?
C23 C30 C32 109.7(7) . . ?
C31 C30 C23 111.8(6) . . ?
C31 C30 C32 107.7(7) . . ?
C33 C30 C23 110.1(7) . . ?
C33 C30 C31 108.5(7) . . ?
C33 C30 C32 108.9(7) . . ?

_database_code_depnum_ccdc_archive 'CCDC 950084'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_co-dimer

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         C40H63Co2N3O9,(C2H3N),4(OH2),Cl
_chemical_formula_sum            'C42 H74 Cl Co2 N4 O13'
_chemical_formula_weight         996.36

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'
Cl Cl 0.1484 0.1585 '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   P2(1)/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   22.455(2)
_cell_length_b                   18.5888(18)
_cell_length_c                   11.7828(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.547(2)
_cell_angle_gamma                90.00
_cell_volume                     4913.3(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.69

_exptl_crystal_description       hexagonal
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.064
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2084
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6104
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   (SADABS,Sheldrick,Bruker,2001)

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            77068
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         0.91
_diffrn_reflns_theta_max         28.28
_reflns_number_total             12155
_reflns_number_gt                7865
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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. 
;

_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)+(0.1000P)²+0.1313P] 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         12155
_refine_ls_number_parameters     588
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1798
_refine_ls_wR_factor_gt          0.1623
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 0.28553(2) 0.58143(2) 0.65432(4) 0.00961(12) Uani 1 1 d . . .
Co2 Co 0.40881(2) 0.64289(2) 0.67802(5) 0.01333(13) Uani 1 1 d . . .
O1 O 0.21946(10) 0.57797(13) 0.7462(2) 0.0132(5) Uani 1 1 d . . .
N1 N 0.26198(12) 0.66743(15) 0.5770(3) 0.0107(6) Uani 1 1 d . . .
O4 O 0.29611(13) 0.70950(15) 0.2783(2) 0.0229(6) Uani 1 1 d . . .
H4 H 0.3059 0.7509 0.2640 0.034 Uiso 1 1 calc R . .
O7 O 0.44270(14) 0.54927(15) 0.7483(3) 0.0198(6) Uani 1 1 d . . .
N2 N 0.31585(12) 0.49805(14) 0.7306(3) 0.0102(6) Uani 1 1 d . . .
O5 O 0.24344(11) 0.53019(12) 0.5388(2) 0.0151(5) Uani 1 1 d . . .
O8 O 0.36168(14) 0.47291(16) 1.0384(2) 0.0264(7) Uani 1 1 d . . .
H8 H 0.3475 0.5085 1.0684 0.040 Uiso 1 1 calc R . .
O3 O 0.37728(12) 0.74089(13) 0.6109(2) 0.0181(6) Uani 1 1 d . . .
O9 O 0.45496(13) 0.70159(16) 0.8057(3) 0.0249(7) Uani 1 1 d D . .
H9OB H 0.4665 0.7397 0.7794 0.037 Uiso 1 1 calc RD . .
C1 C 0.17440(15) 0.62302(18) 0.7447(3) 0.0123(7) Uani 1 1 d . . .
C2 C 0.17255(15) 0.68778(18) 0.6808(3) 0.0124(7) Uani 1 1 d . . .
C15 C 0.21613(15) 0.70567(18) 0.6003(3) 0.0128(7) Uani 1 1 d . . .
H15 H 0.2109 0.7488 0.5612 0.015 Uiso 1 1 calc R . .
N3 N 0.48252(14) 0.65276(18) 0.5720(3) 0.0226(8) Uani 1 1 d . . .
C16 C 0.30003(15) 0.68969(18) 0.4835(3) 0.0128(7) Uani 1 1 d . . .
C19 C 0.26149(16) 0.70912(19) 0.3769(3) 0.0150(7) Uani 1 1 d . . .
H19A H 0.2294 0.6745 0.3669 0.018 Uiso 1 1 calc R . .
H19B H 0.2439 0.7562 0.3868 0.018 Uiso 1 1 calc R . .
C17 C 0.33899(16) 0.62351(18) 0.4606(3) 0.0137(7) Uani 1 1 d . . .
H17A H 0.3172 0.5904 0.4104 0.016 Uiso 1 1 calc R . .
H17B H 0.3748 0.6384 0.4238 0.016 Uiso 1 1 calc R . .
O2 O 0.35468(11) 0.58863(12) 0.5652(2) 0.0122(5) Uani 1 1 d . . .
C37 C 0.41792(15) 0.49802(18) 0.8230(3) 0.0143(7) Uani 1 1 d . . .
H37A H 0.4391 0.5004 0.8964 0.017 Uiso 1 1 calc R . .
H37B H 0.4232 0.4500 0.7927 0.017 Uiso 1 1 calc R . .
C35 C 0.35212(15) 0.51151(18) 0.8381(3) 0.0119(7) Uani 1 1 d . . .
C34 C 0.30735(15) 0.43272(18) 0.6954(3) 0.0117(7) Uani 1 1 d . . .
H34 H 0.3284 0.3967 0.7343 0.014 Uiso 1 1 calc R . .
C21 C 0.26843(15) 0.41084(18) 0.6020(3) 0.0124(7) Uani 1 1 d . . .
C20 C 0.23573(15) 0.46040(18) 0.5328(3) 0.0130(7) Uani 1 1 d . . .
C25 C 0.19319(16) 0.43107(18) 0.4506(3) 0.0156(8) Uani 1 1 d . . .
C30 C 0.15493(18) 0.4814(2) 0.3737(4) 0.0228(9) Uani 1 1 d . . .
C31 C 0.1955(2) 0.5235(2) 0.2961(4) 0.0328(11) Uani 1 1 d . . .
H31A H 0.2258 0.5479 0.3415 0.049 Uiso 1 1 calc R . .
H31B H 0.1722 0.5582 0.2531 0.049 Uiso 1 1 calc R . .
H31C H 0.2139 0.4909 0.2451 0.049 Uiso 1 1 calc R . .
C32 C 0.1195(2) 0.5323(2) 0.4477(4) 0.0328(11) Uani 1 1 d . . .
H32A H 0.0987 0.5047 0.5024 0.049 Uiso 1 1 calc R . .
H32B H 0.0913 0.5587 0.4006 0.049 Uiso 1 1 calc R . .
H32C H 0.1463 0.5652 0.4865 0.049 Uiso 1 1 calc R . .
C33 C 0.1100(2) 0.4401(2) 0.2968(4) 0.0321(11) Uani 1 1 d . . .
H33A H 0.1309 0.4073 0.2499 0.048 Uiso 1 1 calc R . .
H33B H 0.0876 0.4735 0.2496 0.048 Uiso 1 1 calc R . .
H33C H 0.0834 0.4138 0.3428 0.048 Uiso 1 1 calc R . .
C24 C 0.18745(16) 0.35720(18) 0.4434(3) 0.0154(7) Uani 1 1 d . . .
H24 H 0.1597 0.3389 0.3900 0.018 Uiso 1 1 calc R . .
C23 C 0.22025(16) 0.30797(18) 0.5105(3) 0.0139(7) Uani 1 1 d . . .
C22 C 0.26107(16) 0.33596(18) 0.5890(3) 0.0138(7) Uani 1 1 d . . .
H22 H 0.2842 0.3049 0.6344 0.017 Uiso 1 1 calc R . .
C26 C 0.20853(16) 0.22707(18) 0.4977(3) 0.0150(8) Uani 1 1 d . . .
C27 C 0.25009(18) 0.18206(19) 0.5748(4) 0.0209(8) Uani 1 1 d . . .
H27A H 0.2906 0.1903 0.5556 0.031 Uiso 1 1 calc R . .
H27B H 0.2406 0.1320 0.5650 0.031 Uiso 1 1 calc R . .
H27C H 0.2452 0.1955 0.6526 0.031 Uiso 1 1 calc R . .
C28 C 0.21696(18) 0.2033(2) 0.3741(3) 0.0212(8) Uani 1 1 d . . .
H28A H 0.1881 0.2271 0.3246 0.032 Uiso 1 1 calc R . .
H28B H 0.2117 0.1522 0.3681 0.032 Uiso 1 1 calc R . .
H28C H 0.2564 0.2158 0.3526 0.032 Uiso 1 1 calc R . .
C29 C 0.14396(17) 0.2111(2) 0.5301(4) 0.0215(9) Uani 1 1 d . . .
H29A H 0.1389 0.2254 0.6074 0.032 Uiso 1 1 calc R . .
H29B H 0.1362 0.1605 0.5223 0.032 Uiso 1 1 calc R . .
H29C H 0.1167 0.2375 0.4808 0.032 Uiso 1 1 calc R . .
C36 C 0.33901(15) 0.59016(17) 0.8671(3) 0.0124(7) Uani 1 1 d . . .
H36A H 0.3025 0.5927 0.9078 0.015 Uiso 1 1 calc R . .
H36B H 0.3711 0.6089 0.9164 0.015 Uiso 1 1 calc R . .
O6 O 0.33309(10) 0.63324(12) 0.7673(2) 0.0112(5) Uani 1 1 d . . .
C38 C 0.33152(17) 0.46047(19) 0.9317(3) 0.0153(8) Uani 1 1 d . . .
H38A H 0.2890 0.4666 0.9398 0.018 Uiso 1 1 calc R . .
H38B H 0.3383 0.4111 0.9087 0.018 Uiso 1 1 calc R . .
C39 C 0.51921(18) 0.6696(2) 0.5147(4) 0.0237(9) Uani 1 1 d . . .
C40 C 0.56667(19) 0.6911(2) 0.4400(4) 0.0322(11) Uani 1 1 d . . .
H40A H 0.5544 0.6812 0.3625 0.048 Uiso 1 1 calc R . .
H40B H 0.6023 0.6645 0.4598 0.048 Uiso 1 1 calc R . .
H40C H 0.5744 0.7416 0.4488 0.048 Uiso 1 1 calc R . .
C18 C 0.33731(15) 0.75536(18) 0.5160(3) 0.0138(7) Uani 1 1 d . . .
H18A H 0.3600 0.7700 0.4517 0.017 Uiso 1 1 calc R . .
H18B H 0.3111 0.7948 0.5346 0.017 Uiso 1 1 calc R . .
C3 C 0.12467(15) 0.73685(18) 0.6900(3) 0.0134(7) Uani 1 1 d . . .
H3 H 0.1250 0.7794 0.6486 0.016 Uiso 1 1 calc R . .
C4 C 0.07824(15) 0.72375(18) 0.7575(3) 0.0136(7) Uani 1 1 d . . .
C5 C 0.07897(15) 0.65775(19) 0.8145(3) 0.0154(8) Uani 1 1 d . . .
H5 H 0.0469 0.6473 0.8589 0.019 Uiso 1 1 calc R . .
C6 C 0.12404(15) 0.60653(18) 0.8099(3) 0.0140(7) Uani 1 1 d . . .
C11 C 0.11984(16) 0.53434(19) 0.8719(3) 0.0172(8) Uani 1 1 d . . .
C12 C 0.05961(17) 0.5244(2) 0.9269(4) 0.0238(9) Uani 1 1 d . . .
H12A H 0.0550 0.5608 0.9837 0.036 Uiso 1 1 calc R . .
H12B H 0.0583 0.4778 0.9617 0.036 Uiso 1 1 calc R . .
H12C H 0.0279 0.5284 0.8698 0.036 Uiso 1 1 calc R . .
C14 C 0.12604(18) 0.4725(2) 0.7874(4) 0.0247(9) Uani 1 1 d . . .
H14A H 0.0958 0.4768 0.7275 0.037 Uiso 1 1 calc R . .
H14B H 0.1215 0.4274 0.8259 0.037 Uiso 1 1 calc R . .
H14C H 0.1647 0.4744 0.7558 0.037 Uiso 1 1 calc R . .
C13 C 0.16845(18) 0.5299(2) 0.9661(4) 0.0278(10) Uani 1 1 d . . .
H13A H 0.2068 0.5348 0.9340 0.042 Uiso 1 1 calc R . .
H13B H 0.1662 0.4842 1.0037 0.042 Uiso 1 1 calc R . .
H13C H 0.1630 0.5678 1.0200 0.042 Uiso 1 1 calc R . .
C7 C 0.02578(16) 0.77541(19) 0.7707(3) 0.0153(8) Uani 1 1 d . . .
C8 C -0.03239(16) 0.7377(2) 0.7290(4) 0.0229(9) Uani 1 1 d . . .
H8A H -0.0652 0.7705 0.7337 0.034 Uiso 1 1 calc R . .
H8B H -0.0392 0.6965 0.7758 0.034 Uiso 1 1 calc R . .
H8C H -0.0290 0.7226 0.6517 0.034 Uiso 1 1 calc R . .
C10 C 0.03234(17) 0.8443(2) 0.7010(4) 0.0201(8) Uani 1 1 d . . .
H10A H 0.0671 0.8701 0.7285 0.030 Uiso 1 1 calc R . .
H10B H -0.0023 0.8738 0.7081 0.030 Uiso 1 1 calc R . .
H10C H 0.0364 0.8320 0.6226 0.030 Uiso 1 1 calc R . .
C9 C 0.02071(18) 0.7953(2) 0.8967(4) 0.0228(9) Uani 1 1 d . . .
H9A H 0.0571 0.8176 0.9244 0.034 Uiso 1 1 calc R . .
H9B H 0.0138 0.7525 0.9399 0.034 Uiso 1 1 calc R . .
H9C H -0.0119 0.8280 0.9045 0.034 Uiso 1 1 calc R . .
N4 N 0.3723(2) 0.2559(3) 0.7942(5) 0.0536(13) Uani 1 1 d . . .
C41 C 0.3602(2) 0.1955(3) 0.7973(5) 0.0424(13) Uani 1 1 d . . .
C42 C 0.3417(3) 0.1194(3) 0.8036(5) 0.0467(14) Uani 1 1 d . . .
H42A H 0.3036 0.1165 0.8373 0.070 Uiso 1 1 calc R . .
H42B H 0.3706 0.0930 0.8492 0.070 Uiso 1 1 calc R . .
H42C H 0.3388 0.0993 0.7285 0.070 Uiso 1 1 calc R . .
Cl1 Cl 0.47176(6) 0.84760(7) 0.67436(13) 0.0451(3) Uani 1 1 d . . .
O11 O 0.54060(11) 0.62567(14) 0.9421(2) 0.0170(6) Uani 1 1 d . . .
O10 O 0.58430(15) 0.52788(16) 0.4914(3) 0.0367(8) Uani 1 1 d . . .
O12 O 0.5219(3) 0.4729(3) 0.6532(5) 0.025(2) Uiso 0.65(2) 1 d P A 1
O13 O 0.5420(10) 0.4899(10) 0.6836(17) 0.069(5) Uiso 0.35(2) 1 d P A 2
O14 O 0.3403(2) 0.5860(2) 0.1696(4) 0.0295(14) Uiso 0.749(12) 1 d P B 1
O15 O 0.3743(6) 0.5907(6) 0.1911(10) 0.022(4) Uiso 0.251(12) 1 d P B 2
H3O H 0.408(2) 0.777(3) 0.612(5) 0.047(15) Uiso 1 1 d . . .
H7O H 0.469(2) 0.543(3) 0.733(5) 0.029(17) Uiso 1 1 d . . .
H9OA H 0.481(2) 0.676(3) 0.835(5) 0.08(2) Uiso 1 1 d 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 1.876(2) . ?
Co1 O5 1.882(2) . ?
Co1 N2 1.902(3) . ?
Co1 N1 1.903(3) . ?
Co1 O2 1.917(2) . ?
Co1 O6 1.927(2) . ?
Co1 Co2 2.9964(7) . ?
Co2 O2 2.029(2) . ?
Co2 O6 2.046(2) . ?
Co2 O7 2.059(3) . ?
Co2 O9 2.095(3) . ?
Co2 O3 2.097(3) . ?
Co2 N3 2.125(3) . ?
O1 C1 1.313(4) . ?
N1 C15 1.291(4) . ?
N1 C16 1.483(5) . ?
O4 C19 1.427(4) . ?
O4 H4 0.8200 . ?
O7 C37 1.426(4) . ?
O7 H7O 0.64(5) . ?
N2 C34 1.295(4) . ?
N2 C35 1.496(4) . ?
O5 C20 1.310(4) . ?
O8 C38 1.421(4) . ?
O8 H8 0.8200 . ?
O3 C18 1.428(4) . ?
O3 H3O 0.96(5) . ?
O9 H9OB 0.8200 . ?
O9 H9OA 0.81(2) . ?
C1 C2 1.420(5) . ?
C1 C6 1.429(5) . ?
C2 C3 1.418(5) . ?
C2 C15 1.432(5) . ?
C15 H15 0.9300 . ?
N3 C39 1.132(5) . ?
C16 C18 1.519(5) . ?
C16 C19 1.536(5) . ?
C16 C17 1.540(5) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C17 O2 1.423(4) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C37 C35 1.517(5) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C35 C36 1.533(5) . ?
C35 C38 1.541(5) . ?
C34 C21 1.433(5) . ?
C34 H34 0.9300 . ?
C21 C22 1.409(5) . ?
C21 C20 1.414(5) . ?
C20 C25 1.437(5) . ?
C25 C24 1.381(5) . ?
C25 C30 1.539(5) . ?
C30 C33 1.531(5) . ?
C30 C32 1.532(6) . ?
C30 C31 1.533(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C24 C23 1.397(5) . ?
C24 H24 0.9300 . ?
C23 C22 1.375(5) . ?
C23 C26 1.533(5) . ?
C22 H22 0.9300 . ?
C26 C27 1.523(5) . ?
C26 C28 1.542(5) . ?
C26 C29 1.544(5) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C36 O6 1.425(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.468(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C3 C4 1.360(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(5) . ?
C4 C7 1.533(5) . ?
C5 C6 1.392(5) . ?
C5 H5 0.9300 . ?
C6 C11 1.533(5) . ?
C11 C13 1.524(6) . ?
C11 C14 1.532(6) . ?
C11 C12 1.537(5) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C7 C10 1.531(5) . ?
C7 C9 1.539(6) . ?
C7 C8 1.544(5) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
N4 C41 1.157(7) . ?
C41 C42 1.477(8) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

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 O5 90.91(11) . . ?
O1 Co1 N2 88.56(11) . . ?
O5 Co1 N2 95.01(11) . . ?
O1 Co1 N1 95.46(11) . . ?
O5 Co1 N1 87.64(11) . . ?
N2 Co1 N1 175.16(12) . . ?
O1 Co1 O2 177.16(11) . . ?
O5 Co1 O2 91.84(11) . . ?
N2 Co1 O2 91.95(11) . . ?
N1 Co1 O2 83.90(11) . . ?
O1 Co1 O6 92.68(11) . . ?
O5 Co1 O6 176.38(11) . . ?
N2 Co1 O6 84.56(11) . . ?
N1 Co1 O6 92.54(11) . . ?
O2 Co1 O6 84.59(10) . . ?
O1 Co1 Co2 135.25(8) . . ?
O5 Co1 Co2 133.85(8) . . ?
N2 Co1 Co2 87.53(8) . . ?
N1 Co1 Co2 87.72(8) . . ?
O2 Co1 Co2 42.01(7) . . ?
O6 Co1 Co2 42.57(7) . . ?
O2 Co2 O6 78.79(10) . . ?
O2 Co2 O7 92.49(11) . . ?
O6 Co2 O7 91.14(11) . . ?
O2 Co2 O9 172.73(11) . . ?
O6 Co2 O9 94.15(11) . . ?
O7 Co2 O9 89.37(12) . . ?
O2 Co2 O3 90.13(10) . . ?
O6 Co2 O3 89.75(10) . . ?
O7 Co2 O3 177.36(12) . . ?
O9 Co2 O3 88.08(11) . . ?
O2 Co2 N3 96.75(12) . . ?
O6 Co2 N3 174.92(12) . . ?
O7 Co2 N3 91.49(13) . . ?
O9 Co2 N3 90.22(13) . . ?
O3 Co2 N3 87.82(12) . . ?
O2 Co2 Co1 39.23(7) . . ?
O6 Co2 Co1 39.57(7) . . ?
O7 Co2 Co1 92.21(9) . . ?
O9 Co2 Co1 133.70(9) . . ?
O3 Co2 Co1 90.06(7) . . ?
N3 Co2 Co1 135.93(10) . . ?
C1 O1 Co1 126.8(2) . . ?
C15 N1 C16 119.7(3) . . ?
C15 N1 Co1 124.6(3) . . ?
C16 N1 Co1 115.7(2) . . ?
C19 O4 H4 109.5 . . ?
C37 O7 Co2 131.7(2) . . ?
C37 O7 H7O 117(5) . . ?
Co2 O7 H7O 112(5) . . ?
C34 N2 C35 119.7(3) . . ?
C34 N2 Co1 124.6(2) . . ?
C35 N2 Co1 115.7(2) . . ?
C20 O5 Co1 126.9(2) . . ?
C38 O8 H8 109.5 . . ?
C18 O3 Co2 130.5(2) . . ?
C18 O3 H3O 108(3) . . ?
Co2 O3 H3O 111(3) . . ?
Co2 O9 H9OB 109.5 . . ?
Co2 O9 H9OA 109(5) . . ?
H9OB O9 H9OA 115.7 . . ?
O1 C1 C2 123.6(3) . . ?
O1 C1 C6 118.9(3) . . ?
C2 C1 C6 117.5(3) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 C15 116.4(3) . . ?
C1 C2 C15 122.9(3) . . ?
N1 C15 C2 126.0(3) . . ?
N1 C15 H15 117.0 . . ?
C2 C15 H15 117.0 . . ?
C39 N3 Co2 168.7(3) . . ?
N1 C16 C18 111.5(3) . . ?
N1 C16 C19 110.5(3) . . ?
C18 C16 C19 107.5(3) . . ?
N1 C16 C17 104.9(3) . . ?
C18 C16 C17 112.0(3) . . ?
C19 C16 C17 110.4(3) . . ?
O4 C19 C16 111.0(3) . . ?
O4 C19 H19A 109.4 . . ?
C16 C19 H19A 109.4 . . ?
O4 C19 H19B 109.4 . . ?
C16 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
O2 C17 C16 109.4(3) . . ?
O2 C17 H17A 109.8 . . ?
C16 C17 H17A 109.8 . . ?
O2 C17 H17B 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C17 O2 Co1 109.3(2) . . ?
C17 O2 Co2 117.3(2) . . ?
Co1 O2 Co2 98.76(11) . . ?
O7 C37 C35 111.8(3) . . ?
O7 C37 H37A 109.3 . . ?
C35 C37 H37A 109.3 . . ?
O7 C37 H37B 109.3 . . ?
C35 C37 H37B 109.3 . . ?
H37A C37 H37B 107.9 . . ?
N2 C35 C37 111.7(3) . . ?
N2 C35 C36 104.2(3) . . ?
C37 C35 C36 112.4(3) . . ?
N2 C35 C38 109.5(3) . . ?
C37 C35 C38 107.9(3) . . ?
C36 C35 C38 111.2(3) . . ?
N2 C34 C21 126.1(3) . . ?
N2 C34 H34 117.0 . . ?
C21 C34 H34 117.0 . . ?
C22 C21 C20 121.7(3) . . ?
C22 C21 C34 115.4(3) . . ?
C20 C21 C34 122.8(3) . . ?
O5 C20 C21 123.4(3) . . ?
O5 C20 C25 119.6(3) . . ?
C21 C20 C25 117.0(3) . . ?
C24 C25 C20 118.4(3) . . ?
C24 C25 C30 121.4(3) . . ?
C20 C25 C30 120.2(3) . . ?
C33 C30 C32 107.5(4) . . ?
C33 C30 C31 107.2(4) . . ?
C32 C30 C31 111.2(4) . . ?
C33 C30 C25 112.3(3) . . ?
C32 C30 C25 109.3(3) . . ?
C31 C30 C25 109.3(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C25 C24 C23 124.8(3) . . ?
C25 C24 H24 117.6 . . ?
C23 C24 H24 117.6 . . ?
C22 C23 C24 116.8(3) . . ?
C22 C23 C26 122.9(3) . . ?
C24 C23 C26 120.2(3) . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C27 C26 C23 112.5(3) . . ?
C27 C26 C28 108.0(3) . . ?
C23 C26 C28 110.3(3) . . ?
C27 C26 C29 107.7(3) . . ?
C23 C26 C29 108.9(3) . . ?
C28 C26 C29 109.5(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O6 C36 C35 111.3(3) . . ?
O6 C36 H36A 109.4 . . ?
C35 C36 H36A 109.4 . . ?
O6 C36 H36B 109.4 . . ?
C35 C36 H36B 109.4 . . ?
H36A C36 H36B 108.0 . . ?
C36 O6 Co1 108.54(19) . . ?
C36 O6 Co2 115.12(19) . . ?
Co1 O6 Co2 97.86(11) . . ?
O8 C38 C35 112.7(3) . . ?
O8 C38 H38A 109.0 . . ?
C35 C38 H38A 109.0 . . ?
O8 C38 H38B 109.0 . . ?
C35 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
N3 C39 C40 179.7(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O3 C18 C16 111.5(3) . . ?
O3 C18 H18A 109.3 . . ?
C16 C18 H18A 109.3 . . ?
O3 C18 H18B 109.3 . . ?
C16 C18 H18B 109.3 . . ?
H18A C18 H18B 108.0 . . ?
C4 C3 C2 122.2(3) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 116.4(3) . . ?
C3 C4 C7 124.0(3) . . ?
C5 C4 C7 119.6(3) . . ?
C6 C5 C4 125.1(3) . . ?
C6 C5 H5 117.5 . . ?
C4 C5 H5 117.5 . . ?
C5 C6 C1 117.9(3) . . ?
C5 C6 C11 121.3(3) . . ?
C1 C6 C11 120.7(3) . . ?
C13 C11 C14 110.5(3) . . ?
C13 C11 C6 109.7(3) . . ?
C14 C11 C6 109.8(3) . . ?
C13 C11 C12 107.5(3) . . ?
C14 C11 C12 106.9(3) . . ?
C6 C11 C12 112.4(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C7 C4 112.1(3) . . ?
C10 C7 C9 109.3(3) . . ?
C4 C7 C9 109.8(3) . . ?
C10 C7 C8 108.0(3) . . ?
C4 C7 C8 109.0(3) . . ?
C9 C7 C8 108.5(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C41 C42 177.1(6) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

_check_cif_alert_explanations    
;
PLAT431_ALERT_2_A Short Inter HL..A Contact Cl1 .. O15 . 2.49 Ang.
Comment: O15 is disordered water molecule which is hydrogen bonded to Cl1.
PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O10
PLAT306_ALERT_2_B Isolated Oxygen Atom (H-atoms Missing ?) ....... O11
Comment: O10 and O11 are solvent water molecules in the lattice for 
which the H atoms could not be located.
PLAT430_ALERT_2_B Short Inter D...A Contact O2 .. O10 .. 2.66 Ang.
Comment: O10 is a isolated oxygen (water molecule) which is in short 
contact with oxo-bridged O2 atom.
PLAT430_ALERT_2_B Short Inter D...A Contact O10 .. O13 .. 2.59 Ang.
Comment: O10 is isolated water molecule which is in short contact with 
disordered O13 oxygen.
PLAT430_ALERT_2_B Short Inter D...A Contact O10 .. O12 .. 2.62 Ang.
Comment: O10 is isolated water molecule which is in short contact with 
disordered O12 oxygen.
;
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.28
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.345
_refine_diff_density_min         -1.606
_refine_diff_density_rms         0.132
_database_code_depnum_ccdc_archive 'CCDC 950085'
