# Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2000
# CCDC Number: 182/1590

 
data_d:\xray\current\coiso\coiso-~1\sad 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             Co-ISO 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C80 H104 Co2 N20 O36' 
_chemical_formula_weight          2039.69 
 
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            ? 
_symmetry_space_group_name_H-M    C2/c
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, y, -z+1/2' 
 'x+1/2, y+1/2, z' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 'x, -y, z-1/2' 
 '-x+1/2, -y+1/2, -z' 
 'x+1/2, -y+1/2, z-1/2' 
 
_cell_length_a                    21.8855(11) 
_cell_length_b                    19.6232(10) 
_cell_length_c                    22.1697(11) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.8860(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      9519.9(8) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           0.30 
_exptl_crystal_size_mid           0.30 
_exptl_crystal_size_min           0.20 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.423 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              4264 
_exptl_absorpt_coefficient_mu     0.444 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.8783 
_exptl_absorpt_correction_T_max   0.9164 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       173(2) 
_diffrn_radiation_wavelength      0.71070 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             29439 
_diffrn_reflns_av_R_equivalents   0.0330 
_diffrn_reflns_av_sigmaI/netI     0.0398 
_diffrn_reflns_limit_h_min        -28 
_diffrn_reflns_limit_h_max        28 
_diffrn_reflns_limit_k_min        -25 
_diffrn_reflns_limit_k_max        24 
_diffrn_reflns_limit_l_min        -13 
_diffrn_reflns_limit_l_max        28 
_diffrn_reflns_theta_min          1.84 
_diffrn_reflns_theta_max          27.15 
_reflns_number_total              10498 
_reflns_number_gt                 7050 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'SMART'
_computing_cell_refinement        'SAINT'
_computing_data_reduction         'SAINT'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'X-Seed (Barbour, 1999)' 
_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^)+(0.1139P)^2^+16.4267P] 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     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          10498 
_refine_ls_number_parameters      691 
_refine_ls_number_restraints      24 
_refine_ls_R_factor_all           0.1006 
_refine_ls_R_factor_gt            0.0673 
_refine_ls_wR_factor_ref          0.2084 
_refine_ls_wR_factor_gt           0.1857 
_refine_ls_goodness_of_fit_ref    1.071 
_refine_ls_restrained_S_all       1.078 
_refine_ls_shift/su_max           0.025 
_refine_ls_shift/su_mean          0.001 
 
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 0.0000 0.51019(3) 0.2500 0.02560(17) Uani 1 2 d S . . 
Co2 Co 0.0000 0.97602(4) 0.2500 0.02891(18) Uani 1 2 d S . . 
H102 H -0.018(2) 0.1903(18) 0.397(2) 0.087(7) Uiso 1 1 d D . . 
C1A C 0.19192(15) 0.46962(17) 0.20849(16) 0.0287(7) Uani 1 1 d . . . 
H1A H 0.2215 0.4378 0.2227 0.034 Uiso 1 1 calc R . . 
C2A C 0.13270(15) 0.46692(17) 0.22945(15) 0.0287(7) Uani 1 1 d . . . 
H2A H 0.1229 0.4338 0.2590 0.034 Uiso 1 1 calc R . . 
N3A N 0.08837(13) 0.50948(14) 0.20956(12) 0.0266(6) Uani 1 1 d . . . 
C4A C 0.10382(16) 0.55576(17) 0.16773(15) 0.0285(7) Uani 1 1 d . . . 
H4A H 0.0729 0.5852 0.1522 0.034 Uiso 1 1 calc R . . 
C5A C 0.16220(16) 0.56266(17) 0.14635(15) 0.0288(7) Uani 1 1 d . . . 
H5A H 0.1712 0.5973 0.1179 0.035 Uiso 1 1 calc R . . 
C6A C 0.20803(15) 0.51883(16) 0.16661(15) 0.0254(7) Uani 1 1 d . . . 
C7A C 0.27264(16) 0.52220(17) 0.14358(16) 0.0305(7) Uani 1 1 d . . . 
H7A1 H 0.3009 0.5051 0.1754 0.037 Uiso 1 1 calc R . . 
H7A2 H 0.2760 0.4915 0.1083 0.037 Uiso 1 1 calc R . . 
N8A N 0.29203(13) 0.59013(15) 0.12602(13) 0.0304(6) Uani 1 1 d . . . 
H8A H 0.3061 0.6183 0.1538 0.036 Uiso 1 1 calc R . . 
C9A C 0.28889(15) 0.61092(17) 0.06835(15) 0.0277(7) Uani 1 1 d . . . 
O10A O 0.26875(12) 0.57328(12) 0.02761(11) 0.0367(6) Uani 1 1 d . . . 
C11A C 0.31088(15) 0.68103(17) 0.05499(15) 0.0287(7) Uani 1 1 d . . . 
C12A C 0.33789(17) 0.6921(2) -0.00084(17) 0.0366(8) Uani 1 1 d . . . 
H12A H 0.3436 0.6550 -0.0277 0.044 Uiso 1 1 calc R . . 
C13A C 0.3564(2) 0.7569(2) -0.01735(19) 0.0409(9) Uani 1 1 d . . . 
H13A H 0.3758 0.7638 -0.0549 0.049 Uiso 1 1 calc R . . 
C14A C 0.34671(17) 0.81129(19) 0.02077(18) 0.0365(8) Uani 1 1 d . . . 
H14A H 0.3587 0.8558 0.0091 0.044 Uiso 1 1 calc R . . 
C15A C 0.31928(15) 0.80095(17) 0.07642(16) 0.0289(7) Uani 1 1 d . . . 
C16A C 0.30207(15) 0.73557(17) 0.09418(15) 0.0275(7) Uani 1 1 d . . . 
H16A H 0.2845 0.7283 0.1326 0.033 Uiso 1 1 calc R . . 
C17A C 0.30625(15) 0.85925(17) 0.11785(15) 0.0274(7) Uani 1 1 d . . . 
O18A O 0.31540(13) 0.85689(13) 0.17271(11) 0.0405(6) Uani 1 1 d . . . 
N19A N 0.28216(13) 0.91500(14) 0.09090(13) 0.0287(6) Uani 1 1 d . . . 
H19A H 0.2756 0.9148 0.0516 0.034 Uiso 1 1 calc R . . 
C20A C 0.26705(15) 0.97481(17) 0.12535(16) 0.0290(7) Uani 1 1 d . . . 
H20C H 0.2672 1.0148 0.0981 0.035 Uiso 1 1 calc R . . 
H20D H 0.2993 0.9821 0.1565 0.035 Uiso 1 1 calc R . . 
C21A C 0.20552(15) 0.97154(17) 0.15624(15) 0.0267(7) Uani 1 1 d . . . 
C22A C 0.18589(16) 1.02660(18) 0.18968(17) 0.0326(8) Uani 1 1 d . . . 
H22A H 0.2115 1.0654 0.1944 0.039 Uiso 1 1 calc R . . 
C23A C 0.12964(17) 1.02544(19) 0.21609(17) 0.0352(8) Uani 1 1 d . . . 
H23A H 0.1175 1.0640 0.2389 0.042 Uiso 1 1 calc R . . 
N24A N 0.09072(13) 0.97256(15) 0.21146(13) 0.0309(6) Uani 1 1 d . . . 
C25A C 0.11065(18) 0.9188(2) 0.18017(18) 0.0432(10) Uani 1 1 d . . . 
H25A H 0.0845 0.8803 0.1766 0.052 Uiso 1 1 calc R . . 
C26A C 0.16685(18) 0.9158(2) 0.15268(18) 0.0415(9) Uani 1 1 d . . . 
H26A H 0.1788 0.8759 0.1316 0.050 Uiso 1 1 calc R . . 
C1B C 0.10298(16) 0.57118(18) 0.41265(16) 0.0310(7) Uani 1 1 d . . . 
H1B H 0.1290 0.6085 0.4223 0.037 Uiso 1 1 calc R . . 
C2B C 0.07889(15) 0.56430(18) 0.35527(16) 0.0305(7) Uani 1 1 d . . . 
H2B H 0.0895 0.5972 0.3258 0.037 Uiso 1 1 calc R . . 
N3B N 0.04124(12) 0.51341(14) 0.33885(12) 0.0273(6) Uani 1 1 d . . . 
C4B C 0.02822(16) 0.46663(17) 0.38109(15) 0.0304(7) Uani 1 1 d . . . 
H4B H 0.0021 0.4298 0.3703 0.037 Uiso 1 1 calc R . . 
C5B C 0.05093(16) 0.46962(18) 0.43928(16) 0.0316(8) Uani 1 1 d . . . 
H5B H 0.0407 0.4353 0.4676 0.038 Uiso 1 1 calc R . . 
C6B C 0.08903(16) 0.52330(17) 0.45640(16) 0.0295(7) Uani 1 1 d . . . 
C7B C 0.11390(19) 0.5270(2) 0.52024(17) 0.0391(9) Uani 1 1 d . . . 
H7B1 H 0.1511 0.4984 0.5233 0.047 Uiso 1 1 calc R . . 
H7B2 H 0.0832 0.5077 0.5478 0.047 Uiso 1 1 calc R . . 
N8B N 0.12964(16) 0.59840(19) 0.54097(16) 0.0462(8) Uani 1 1 d . . . 
H8B H 0.1009 0.6258 0.5540 0.055 Uiso 1 1 calc R . . 
C9B C 0.18612(18) 0.6189(2) 0.53938(18) 0.0405(9) Uani 1 1 d . . . 
O10B O 0.22801(15) 0.58183(15) 0.52141(16) 0.0579(9) Uani 1 1 d . . . 
C11B C 0.1968(2) 0.68932(19) 0.56144(17) 0.0393(9) Uani 1 1 d . . . 
C12B C 0.2545(2) 0.7018(3) 0.5890(2) 0.0552(12) Uani 1 1 d . . . 
H12B H 0.2823 0.6652 0.5954 0.066 Uiso 1 1 calc R . . 
C13B C 0.2704(2) 0.7667(3) 0.6066(2) 0.0555(12) Uani 1 1 d . . . 
H13B H 0.3086 0.7743 0.6262 0.067 Uiso 1 1 calc R . . 
C14B C 0.2323(2) 0.8197(2) 0.59636(19) 0.0504(11) Uani 1 1 d . . . 
H14B H 0.2440 0.8644 0.6083 0.060 Uiso 1 1 calc R . . 
C15B C 0.1768(2) 0.80872(19) 0.56863(17) 0.0395(9) Uani 1 1 d . . . 
C16B C 0.15812(16) 0.74466(17) 0.55205(16) 0.0282(7) Uani 1 1 d . . . 
H16B H 0.1188 0.7381 0.5342 0.034 Uiso 1 1 calc R . . 
C17B C 0.13008(17) 0.8692(2) 0.55636(19) 0.0433(10) Uani 1 1 d . . . 
O18B O 0.07588(15) 0.86245(16) 0.56768(17) 0.0608(9) Uani 1 1 d . . . 
N19B N 0.15544(16) 0.92317(17) 0.53531(14) 0.0418(8) Uani 1 1 d . . . 
H19B H 0.1952 0.9249 0.5300 0.050 Uiso 1 1 calc R . . 
C20B C 0.11735(17) 0.98049(19) 0.52071(16) 0.0337(8) Uani 1 1 d . . . 
H20A H 0.1419 1.0226 0.5249 0.040 Uiso 1 1 calc R . . 
H20B H 0.0839 0.9829 0.5502 0.040 Uiso 1 1 calc R . . 
C21B C 0.08943(15) 0.97807(17) 0.45723(15) 0.0282(7) Uani 1 1 d . . . 
C22B C 0.04911(17) 1.02850(19) 0.43812(16) 0.0337(8) Uani 1 1 d . . . 
H22B H 0.0379 1.0640 0.4649 0.040 Uiso 1 1 calc R . . 
C23B C 0.02541(16) 1.02709(18) 0.38026(16) 0.0317(8) Uani 1 1 d . . . 
H23B H -0.0030 1.0615 0.3687 0.038 Uiso 1 1 calc R . . 
N24B N 0.04032(13) 0.97955(15) 0.33908(13) 0.0294(6) Uani 1 1 d . . . 
C25B C 0.07981(17) 0.9315(2) 0.35794(17) 0.0385(9) Uani 1 1 d . . . 
H25B H 0.0920 0.8977 0.3299 0.046 Uiso 1 1 calc R . . 
C26B C 0.10366(17) 0.92839(19) 0.41589(17) 0.0360(8) Uani 1 1 d . . . 
H26B H 0.1299 0.8919 0.4273 0.043 Uiso 1 1 calc R . . 
O1C O 0.16461(19) 0.6624(2) 0.27540(15) 0.0846(14) Uani 1 1 d . . . 
O2C O 0.18876(16) 0.7221(2) 0.19854(18) 0.0664(9) Uani 1 1 d D . . 
O3C O 0.25961(17) 0.66520(16) 0.24553(15) 0.0605(9) Uani 1 1 d . . . 
N4C N 0.2040(2) 0.6834(2) 0.24018(18) 0.0552(11) Uani 1 1 d . . . 
O1D O 0.03351(18) 0.6525(3) 0.0701(2) 0.0837(18) Uani 0.829(4) 1 d PD . . 
O2D O -0.01070(17) 0.67457(19) -0.01275(19) 0.0537(10) Uani 0.829(4) 1 d P . . 
O3D O -0.0411(3) 0.7326(3) 0.0645(2) 0.1109(17) Uani 1 1 d D . . 
N4D N -0.0040(2) 0.6860(2) 0.0414(2) 0.0510(12) Uani 0.829(4) 1 d P . . 
O1D' O -0.0106(8) 0.8299(8) 0.0003(8) 0.045(4) Uiso 0.171(4) 1 d P . . 
O2D' O 0.0277(8) 0.8220(9) 0.0904(8) 0.050(5) Uiso 0.171(4) 1 d P . . 
N4D' N -0.0114(9) 0.8055(9) 0.0525(9) 0.038(4) Uiso 0.171(4) 1 d P . . 
O1W O 0.0000 1.0832(2) 0.2500 0.0343(8) Uani 1 2 d S . . 
H1W H 0.023(2) 1.112(2) 0.266(2) 0.050(13) Uiso 1 1 d . . . 
O2W O 0.0000 0.8667(2) 0.2500 0.0349(8) Uani 1 2 d S . . 
H2W H -0.025(2) 0.839(2) 0.232(2) 0.054(14) Uiso 1 1 d . . . 
O3W O 0.0000 0.6195(2) 0.2500 0.0341(8) Uani 1 2 d S . . 
H3W H 0.020(3) 0.640(3) 0.227(3) 0.08(2) Uiso 1 1 d . . . 
O4W O 0.0000 0.40357(19) 0.2500 0.0323(8) Uani 1 2 d S . . 
H4W H -0.017(2) 0.379(2) 0.276(2) 0.048(13) Uiso 1 1 d . . . 
O5W O -0.07682(15) 0.77835(16) 0.18549(15) 0.0516(7) Uani 1 1 d D . . 
O6W O 0.06027(18) 0.71764(19) 0.1841(2) 0.0800(12) Uani 1 1 d D . . 
O7W O -0.05981(14) 0.32601(16) 0.33203(15) 0.0529(8) Uani 1 1 d D . . 
O8W O 0.14678(14) 0.26339(15) 0.24400(14) 0.0447(7) Uani 1 1 d D . . 
O9W O 0.08443(15) 0.16205(15) 0.30881(14) 0.0489(7) Uani 1 1 d D . . 
O10W O 0.00973(16) 0.22658(18) 0.39420(15) 0.0583(8) Uani 1 1 d D . . 
H71W H -0.039(2) 0.2873(15) 0.347(3) 0.087(7) Uiso 1 1 d D . . 
H72W H -0.0967(14) 0.312(2) 0.313(2) 0.087(7) Uiso 1 1 d D . . 
H81W H 0.157(2) 0.292(2) 0.2773(18) 0.087(7) Uiso 1 1 d D . . 
H82W H 0.1817(14) 0.237(2) 0.234(2) 0.087(7) Uiso 1 1 d D . . 
H91W H 0.105(2) 0.1937(18) 0.2838(19) 0.087(7) Uiso 1 1 d D . . 
H92W H 0.064(2) 0.186(2) 0.3392(18) 0.087(7) Uiso 1 1 d D . . 
H101 H 0.005(2) 0.2561(19) 0.4286(16) 0.087(7) Uiso 1 1 d D . . 
H62W H 0.1032(6) 0.722(4) 0.187(3) 0.150 Uiso 1 1 d D . . 
H61W H 0.049(3) 0.693(4) 0.149(2) 0.150 Uiso 1 1 d D . . 
H51W H -0.062(4) 0.755(3) 0.1506(15) 0.150 Uiso 1 1 d D . . 
H52W H -0.087(3) 0.744(2) 0.2152(15) 0.150 Uiso 1 1 d 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 
Co1 0.0248(3) 0.0298(3) 0.0222(3) 0.000 0.0013(2) 0.000 
Co2 0.0213(3) 0.0425(4) 0.0229(3) 0.000 0.0001(2) 0.000 
C1A 0.0279(17) 0.0259(16) 0.0322(18) 0.0041(13) -0.0015(14) 0.0020(13) 
C2A 0.0298(18) 0.0303(17) 0.0260(17) 0.0052(13) -0.0019(14) -0.0002(14) 
N3A 0.0272(14) 0.0279(14) 0.0248(14) 0.0014(11) 0.0009(11) -0.0007(11) 
C4A 0.0329(18) 0.0263(16) 0.0262(17) 0.0025(13) 0.0001(14) 0.0053(14) 
C5A 0.0363(19) 0.0244(16) 0.0259(17) 0.0046(13) 0.0031(14) 0.0022(14) 
C6A 0.0288(17) 0.0236(16) 0.0238(16) -0.0048(12) 0.0015(13) -0.0011(13) 
C7A 0.0290(18) 0.0321(18) 0.0304(18) 0.0003(14) 0.0038(14) 0.0000(14) 
N8A 0.0347(16) 0.0323(15) 0.0243(14) -0.0026(12) 0.0022(12) -0.0099(12) 
C9A 0.0250(16) 0.0300(17) 0.0283(17) -0.0031(14) 0.0029(13) 0.0042(13) 
O10A 0.0489(16) 0.0302(13) 0.0308(13) -0.0052(10) -0.0059(12) -0.0032(11) 
C11A 0.0238(16) 0.0326(18) 0.0297(17) -0.0001(14) 0.0029(13) -0.0017(13) 
C12A 0.041(2) 0.039(2) 0.0306(19) -0.0044(15) 0.0103(16) -0.0024(16) 
C13A 0.043(2) 0.044(2) 0.037(2) -0.0002(16) 0.0163(17) -0.0016(17) 
C14A 0.0328(19) 0.0344(19) 0.043(2) 0.0038(16) 0.0088(16) -0.0035(15) 
C15A 0.0259(17) 0.0306(18) 0.0300(18) -0.0012(14) -0.0013(14) -0.0022(13) 
C16A 0.0251(17) 0.0338(18) 0.0235(16) -0.0015(13) 0.0017(13) -0.0027(13) 
C17A 0.0241(16) 0.0294(17) 0.0286(17) 0.0009(13) 0.0004(13) -0.0056(13) 
O18A 0.0611(18) 0.0312(13) 0.0290(14) -0.0008(10) -0.0096(12) -0.0007(12) 
N19A 0.0269(14) 0.0332(15) 0.0261(15) -0.0001(12) 0.0018(11) 0.0006(12) 
C20A 0.0251(17) 0.0287(17) 0.0333(18) -0.0008(14) 0.0040(14) -0.0005(13) 
C21A 0.0260(16) 0.0298(17) 0.0242(16) 0.0021(13) -0.0009(13) -0.0005(13) 
C22A 0.0316(19) 0.0266(17) 0.040(2) 0.0002(14) 0.0043(15) -0.0003(14) 
C23A 0.0301(19) 0.036(2) 0.039(2) -0.0031(16) 0.0033(15) 0.0032(15) 
N24A 0.0249(14) 0.0421(17) 0.0255(15) -0.0057(12) -0.0007(11) -0.0035(12) 
C25A 0.034(2) 0.055(2) 0.041(2) -0.0189(18) 0.0107(17) -0.0156(18) 
C26A 0.037(2) 0.045(2) 0.043(2) -0.0188(18) 0.0114(17) -0.0092(17) 
C1B 0.0257(17) 0.0342(18) 0.0331(18) 0.0019(14) 0.0015(14) -0.0074(14) 
C2B 0.0280(17) 0.0321(18) 0.0315(18) 0.0045(14) 0.0007(14) -0.0046(14) 
N3B 0.0258(14) 0.0319(15) 0.0244(14) -0.0002(11) 0.0009(11) -0.0024(11) 
C4B 0.0333(18) 0.0283(17) 0.0297(18) -0.0008(14) 0.0031(14) -0.0072(14) 
C5B 0.0352(19) 0.0308(18) 0.0289(18) 0.0042(14) 0.0014(15) -0.0084(14) 
C6B 0.0253(17) 0.0331(18) 0.0302(18) 0.0011(14) 0.0009(14) -0.0016(13) 
C7B 0.041(2) 0.046(2) 0.0304(19) 0.0033(16) -0.0043(16) -0.0135(17) 
N8B 0.0389(19) 0.056(2) 0.043(2) 0.0071(16) -0.0021(15) -0.0029(16) 
C9B 0.036(2) 0.047(2) 0.038(2) 0.0039(17) 0.0019(16) 0.0127(17) 
O10B 0.0541(19) 0.0372(16) 0.083(2) -0.0017(15) 0.0163(17) 0.0075(14) 
C11B 0.054(2) 0.0313(19) 0.0320(19) -0.0036(15) -0.0085(17) 0.0080(17) 
C12B 0.052(3) 0.062(3) 0.051(3) -0.003(2) -0.010(2) 0.033(2) 
C13B 0.038(2) 0.082(3) 0.047(3) -0.022(2) -0.0093(19) -0.008(2) 
C14B 0.059(3) 0.051(3) 0.041(2) -0.0027(19) -0.005(2) -0.017(2) 
C15B 0.059(3) 0.0308(19) 0.0284(19) -0.0001(15) -0.0056(17) -0.0004(17) 
C16B 0.0236(16) 0.0334(18) 0.0276(17) -0.0031(13) -0.0007(13) 0.0020(13) 
C17B 0.0252(19) 0.054(2) 0.051(2) -0.023(2) 0.0093(17) -0.0079(17) 
O18B 0.0490(19) 0.0454(18) 0.088(3) 0.0026(16) 0.0157(17) 0.0033(14) 
N19B 0.045(2) 0.0440(19) 0.0363(18) 0.0010(14) -0.0005(15) 0.0066(15) 
C20B 0.0332(19) 0.042(2) 0.0258(18) -0.0012(14) -0.0003(14) 0.0079(15) 
C21B 0.0225(16) 0.0340(18) 0.0282(17) 0.0012(14) 0.0026(13) -0.0019(13) 
C22B 0.0354(19) 0.0367(19) 0.0288(18) -0.0023(15) -0.0018(15) 0.0087(15) 
C23B 0.0319(18) 0.0333(18) 0.0299(18) 0.0017(14) 0.0013(14) 0.0093(14) 
N24B 0.0234(14) 0.0369(16) 0.0278(15) -0.0006(12) 0.0003(11) 0.0034(12) 
C25B 0.0335(19) 0.046(2) 0.036(2) -0.0123(17) -0.0050(16) 0.0140(16) 
C26B 0.0324(19) 0.038(2) 0.037(2) -0.0034(16) -0.0070(16) 0.0107(15) 
O1C 0.090(3) 0.123(3) 0.0415(18) -0.011(2) 0.0185(18) -0.072(3) 
O2C 0.059(2) 0.070(2) 0.071(2) 0.013(2) 0.0189(18) -0.0068(18) 
O3C 0.074(2) 0.0445(18) 0.064(2) -0.0045(15) 0.0042(18) -0.0124(16) 
N4C 0.063(3) 0.056(2) 0.047(2) -0.0148(19) 0.0152(19) -0.034(2) 
O1D 0.043(2) 0.120(4) 0.088(3) 0.073(3) -0.016(2) -0.020(2) 
O2D 0.050(2) 0.049(2) 0.062(3) 0.0096(18) -0.0041(18) -0.0024(17) 
O3D 0.143(5) 0.125(4) 0.065(3) -0.006(3) -0.001(3) -0.019(4) 
N4D 0.050(3) 0.045(3) 0.058(3) 0.011(2) 0.002(2) -0.010(2) 
O1W 0.0287(19) 0.038(2) 0.036(2) 0.000 -0.0056(16) 0.000 
O2W 0.0268(19) 0.043(2) 0.035(2) 0.000 -0.0015(16) 0.000 
O3W 0.035(2) 0.036(2) 0.032(2) 0.000 0.0071(16) 0.000 
O4W 0.035(2) 0.0301(19) 0.032(2) 0.000 0.0077(16) 0.000 
O5W 0.0560(19) 0.0450(17) 0.0537(19) 0.0046(14) 0.0016(15) 0.0008(14) 
O6W 0.070(3) 0.052(2) 0.119(4) 0.000(2) 0.042(2) -0.0032(19) 
O7W 0.0478(18) 0.0526(18) 0.0580(19) 0.0187(15) -0.0082(15) -0.0169(14) 
O8W 0.0440(16) 0.0417(16) 0.0482(17) -0.0091(13) -0.0073(13) 0.0007(12) 
O9W 0.0562(19) 0.0421(16) 0.0485(18) -0.0058(13) -0.0009(14) -0.0095(14) 
O10W 0.059(2) 0.059(2) 0.057(2) 0.0077(16) 0.0084(16) -0.0111(16) 
 
_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 O4W 2.092(4) . ? 
Co1 N3A 2.144(3) 2 ? 
Co1 N3A 2.144(3) . ? 
Co1 O3W 2.145(4) . ? 
Co1 N3B 2.155(3) 2 ? 
Co1 N3B 2.155(3) . ? 
Co2 O1W 2.104(4) . ? 
Co2 O2W 2.146(4) . ? 
Co2 N24B 2.152(3) 2 ? 
Co2 N24B 2.152(3) . ? 
Co2 N24A 2.175(3) 2 ? 
Co2 N24A 2.175(3) . ? 
C1A C2A 1.385(5) . ? 
C1A C6A 1.389(5) . ? 
C2A N3A 1.349(4) . ? 
N3A C4A 1.345(4) . ? 
C4A C5A 1.376(5) . ? 
C5A C6A 1.390(5) . ? 
C6A C7A 1.512(5) . ? 
C7A N8A 1.454(4) . ? 
N8A C9A 1.343(4) . ? 
C9A O10A 1.242(4) . ? 
C9A C11A 1.489(5) . ? 
C11A C16A 1.394(5) . ? 
C11A C12A 1.397(5) . ? 
C12A C13A 1.385(5) . ? 
C13A C14A 1.381(5) . ? 
C14A C15A 1.395(5) . ? 
C15A C16A 1.396(5) . ? 
C15A C17A 1.497(5) . ? 
C17A O18A 1.230(4) . ? 
C17A N19A 1.350(4) . ? 
N19A C20A 1.442(4) . ? 
C20A C21A 1.521(5) . ? 
C21A C22A 1.382(5) . ? 
C21A C26A 1.385(5) . ? 
C22A C23A 1.372(5) . ? 
C23A N24A 1.345(5) . ? 
N24A C25A 1.339(5) . ? 
C25A C26A 1.383(5) . ? 
C1B C2B 1.376(5) . ? 
C1B C6B 1.388(5) . ? 
C2B N3B 1.341(4) . ? 
N3B C4B 1.345(4) . ? 
C4B C5B 1.376(5) . ? 
C5B C6B 1.392(5) . ? 
C6B C7B 1.510(5) . ? 
C7B N8B 1.512(5) . ? 
N8B C9B 1.300(5) . ? 
C9B O10B 1.240(5) . ? 
C9B C11B 1.484(6) . ? 
C11B C16B 1.391(5) . ? 
C11B C12B 1.416(6) . ? 
C12B C13B 1.375(7) . ? 
C13B C14B 1.349(7) . ? 
C14B C15B 1.372(6) . ? 
C15B C16B 1.370(5) . ? 
C15B C17B 1.586(6) . ? 
C17B O18B 1.223(5) . ? 
C17B N19B 1.287(5) . ? 
N19B C20B 1.434(5) . ? 
C20B C21B 1.526(5) . ? 
C21B C26B 1.377(5) . ? 
C21B C22B 1.388(5) . ? 
C22B C23B 1.376(5) . ? 
C23B N24B 1.349(4) . ? 
N24B C25B 1.342(5) . ? 
C25B C26B 1.380(5) . ? 
O1C N4C 1.243(5) . ? 
O2C N4C 1.237(5) . ? 
O3C N4C 1.272(5) . ? 
O1D N4D 1.223(6) . ? 
O2D N4D 1.229(6) . ? 
O3D N4D 1.329(7) . ? 
O3D N4D' 1.595(19) . ? 
O1D' N4D' 1.25(2) . ? 
O2D' N4D' 1.23(2) . ? 
 
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 
O4W Co1 N3A 89.63(7) . 2 ? 
O4W Co1 N3A 89.63(7) . . ? 
N3A Co1 N3A 179.26(15) 2 . ? 
O4W Co1 O3W 180.000(1) . . ? 
N3A Co1 O3W 90.37(7) 2 . ? 
N3A Co1 O3W 90.37(7) . . ? 
O4W Co1 N3B 91.68(8) . 2 ? 
N3A Co1 N3B 90.84(10) 2 2 ? 
N3A Co1 N3B 89.18(10) . 2 ? 
O3W Co1 N3B 88.32(8) . 2 ? 
O4W Co1 N3B 91.68(8) . . ? 
N3A Co1 N3B 89.18(10) 2 . ? 
N3A Co1 N3B 90.84(10) . . ? 
O3W Co1 N3B 88.32(8) . . ? 
N3B Co1 N3B 176.64(15) 2 . ? 
O1W Co2 O2W 180.000(1) . . ? 
O1W Co2 N24B 88.15(8) . 2 ? 
O2W Co2 N24B 91.85(8) . 2 ? 
O1W Co2 N24B 88.15(8) . . ? 
O2W Co2 N24B 91.85(8) . . ? 
N24B Co2 N24B 176.31(16) 2 . ? 
O1W Co2 N24A 91.79(8) . 2 ? 
O2W Co2 N24A 88.21(8) . 2 ? 
N24B Co2 N24A 89.87(11) 2 2 ? 
N24B Co2 N24A 90.25(11) . 2 ? 
O1W Co2 N24A 91.79(8) . . ? 
O2W Co2 N24A 88.21(8) . . ? 
N24B Co2 N24A 90.25(11) 2 . ? 
N24B Co2 N24A 89.87(11) . . ? 
N24A Co2 N24A 176.42(16) 2 . ? 
C2A C1A C6A 120.0(3) . . ? 
N3A C2A C1A 122.6(3) . . ? 
C4A N3A C2A 117.1(3) . . ? 
C4A N3A Co1 121.5(2) . . ? 
C2A N3A Co1 121.1(2) . . ? 
N3A C4A C5A 123.3(3) . . ? 
C4A C5A C6A 119.8(3) . . ? 
C1A C6A C5A 117.2(3) . . ? 
C1A C6A C7A 120.3(3) . . ? 
C5A C6A C7A 122.5(3) . . ? 
N8A C7A C6A 114.1(3) . . ? 
C9A N8A C7A 121.5(3) . . ? 
O10A C9A N8A 121.6(3) . . ? 
O10A C9A C11A 121.1(3) . . ? 
N8A C9A C11A 117.3(3) . . ? 
C16A C11A C12A 119.8(3) . . ? 
C16A C11A C9A 122.5(3) . . ? 
C12A C11A C9A 117.5(3) . . ? 
C13A C12A C11A 120.4(3) . . ? 
C14A C13A C12A 120.0(4) . . ? 
C13A C14A C15A 120.1(3) . . ? 
C16A C15A C14A 120.3(3) . . ? 
C16A C15A C17A 118.3(3) . . ? 
C14A C15A C17A 121.3(3) . . ? 
C11A C16A C15A 119.3(3) . . ? 
O18A C17A N19A 121.6(3) . . ? 
O18A C17A C15A 123.2(3) . . ? 
N19A C17A C15A 115.1(3) . . ? 
C17A N19A C20A 121.1(3) . . ? 
N19A C20A C21A 114.6(3) . . ? 
C22A C21A C26A 117.0(3) . . ? 
C22A C21A C20A 119.5(3) . . ? 
C26A C21A C20A 123.5(3) . . ? 
C23A C22A C21A 120.3(3) . . ? 
N24A C23A C22A 123.5(3) . . ? 
C25A N24A C23A 115.9(3) . . ? 
C25A N24A Co2 122.3(2) . . ? 
C23A N24A Co2 121.8(2) . . ? 
N24A C25A C26A 124.2(4) . . ? 
C25A C26A C21A 119.2(3) . . ? 
C2B C1B C6B 119.6(3) . . ? 
N3B C2B C1B 123.3(3) . . ? 
C2B N3B C4B 117.1(3) . . ? 
C2B N3B Co1 121.1(2) . . ? 
C4B N3B Co1 121.8(2) . . ? 
N3B C4B C5B 123.1(3) . . ? 
C4B C5B C6B 119.6(3) . . ? 
C1B C6B C5B 117.3(3) . . ? 
C1B C6B C7B 122.8(3) . . ? 
C5B C6B C7B 119.9(3) . . ? 
C6B C7B N8B 114.0(3) . . ? 
C9B N8B C7B 119.3(4) . . ? 
O10B C9B N8B 122.4(4) . . ? 
O10B C9B C11B 122.6(4) . . ? 
N8B C9B C11B 115.1(4) . . ? 
C16B C11B C12B 117.8(4) . . ? 
C16B C11B C9B 125.9(3) . . ? 
C12B C11B C9B 116.0(3) . . ? 
C13B C12B C11B 120.1(4) . . ? 
C14B C13B C12B 120.9(4) . . ? 
C13B C14B C15B 119.7(4) . . ? 
C16B C15B C14B 121.5(4) . . ? 
C16B C15B C17B 116.9(3) . . ? 
C14B C15B C17B 121.6(4) . . ? 
C15B C16B C11B 119.9(4) . . ? 
O18B C17B N19B 126.0(4) . . ? 
O18B C17B C15B 120.5(4) . . ? 
N19B C17B C15B 113.4(3) . . ? 
C17B N19B C20B 118.4(4) . . ? 
N19B C20B C21B 114.0(3) . . ? 
C26B C21B C22B 116.8(3) . . ? 
C26B C21B C20B 123.0(3) . . ? 
C22B C21B C20B 120.2(3) . . ? 
C23B C22B C21B 119.9(3) . . ? 
N24B C23B C22B 123.6(3) . . ? 
C25B N24B C23B 115.9(3) . . ? 
C25B N24B Co2 121.1(2) . . ? 
C23B N24B Co2 122.9(2) . . ? 
N24B C25B C26B 123.6(3) . . ? 
C21B C26B C25B 120.1(3) . . ? 
O2C N4C O1C 119.4(5) . . ? 
O2C N4C O3C 119.3(4) . . ? 
O1C N4C O3C 121.4(5) . . ? 
N4D O3D N4D' 107.4(8) . . ? 
O2D N4D O1D 118.5(6) . . ? 
O2D N4D O3D 116.0(5) . . ? 
O1D N4D O3D 125.4(6) . . ? 
O2D' N4D' O1D' 120.6(19) . . ? 
O2D' N4D' O3D 113.7(16) . . ? 
O1D' N4D' O3D 120.6(16) . . ? 
 
loop_ 
 _geom_hbond_atom_site_label_D 
 _geom_hbond_atom_site_label_H 
 _geom_hbond_atom_site_label_A 
 _geom_hbond_distance_DH 
 _geom_hbond_distance_HA 
 _geom_hbond_distance_DA 
 _geom_hbond_angle_DHA 
 _geom_hbond_site_symmetry_A 
O10W H101 O2D  0.964(9) 1.917(9) 2.872(5) 170(5) 6_566 
O10W H102 O18B  0.944(10) 1.82(2) 2.707(5) 156(4) 5_566 
N8A H8A O3C  0.88 2.47 3.123(4) 131.8 . 
N19A H19A O10A  0.88 2.01 2.847(4) 159.2 7_565 
N8B H8B O2D  0.88 2.36 3.058(5) 135.9 2 
N19B H19B O10B  0.88 2.05 2.863(5) 153.2 7_566 
O1W H1W O9W  0.83(4) 1.90(4) 2.726(4) 169(5) 1_565 
O2W H2W O5W  0.86(4) 1.93(5) 2.793(4) 176(5) . 
O3W H3W O6W  0.78(5) 2.01(5) 2.764(5) 162(6) . 
O4W H4W O7W  0.84(4) 1.89(4) 2.722(4) 176(5) . 
O7W H71W O10W  0.946(10) 1.900(17) 2.821(5) 164(5) . 
O7W H72W O8W  0.945(10) 1.92(3) 2.806(4) 156(5) 2 
O8W H81W O18A  0.950(10) 1.790(18) 2.723(4) 167(6) 4_545 
O8W H82W O3C  0.949(10) 1.96(3) 2.819(4) 150(5) 4_545 
O9W H91W O8W  0.951(10) 1.873(14) 2.818(4) 172(4) . 
O9W H92W O10W  0.947(10) 1.884(14) 2.821(5) 169(5) . 
O6W H61W O1D  0.954(9) 1.939(14) 2.885(7) 171(7) . 
O6W H62W O2C  0.944(10) 1.888(13) 2.827(5) 173(8) . 
O5W H51W O3D  0.963(10) 2.016(16) 2.945(6) 162(5) . 
O5W H52W O6W  0.967(10) 2.36(3) 3.143(6) 138(4) 2 
O5W H52W O1C  0.967(10) 2.35(3) 3.111(6) 135(4) 2 
C25B H25B O5W  0.95 2.39 3.156(5) 137.5 2 
 
_diffrn_measured_fraction_theta_max    0.995 
_diffrn_reflns_theta_full              27.15 
_diffrn_measured_fraction_theta_full   0.995 
_refine_diff_density_max    1.816 
_refine_diff_density_min   -0.524 
_refine_diff_density_rms    0.091