# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2000
# CCDC Number: 440/218

data_global

_publ_section_title
;
Unprecedented Amido-bridged Dinuclear Mixed-Valence Cobalt Complexes: 
First Structure of a mu-OMe Dinuclear Co(II)/Co(III) Complex
;

loop_
_publ_author_name
'Catherine Hemmert'
'Heinz Gornitzka'
'Bernard Meunier'

 
 
data_1 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C30 H34 Co2 N5 O8' 
_chemical_formula_weight          710.48 
 
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            monoclinic
_symmetry_space_group_name_H-M    P2(1)/n 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 'x+1/2, -y+1/2, z+1/2' 
 '-x, -y, -z' 
 '-x-1/2, y-1/2, -z-1/2' 
 
_cell_length_a                    11.450(2) 
_cell_length_b                    14.7600(10) 
_cell_length_c                    17.806(3) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  96.54(2) 
_cell_angle_gamma                 90.00 
_cell_volume                      2989.7(8) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     5000 
_cell_measurement_theta_min       1.80 
_cell_measurement_theta_max       24.13 
 
_exptl_crystal_description        plate 
_exptl_crystal_colour             red 
_exptl_crystal_size_max           0.40 
_exptl_crystal_size_mid           0.30 
_exptl_crystal_size_min           0.05 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.578 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1468 
_exptl_absorpt_coefficient_mu     1.170 
_exptl_absorpt_correction_type    numerical 
_exptl_absorpt_correction_T_min   0.6498 
_exptl_absorpt_correction_T_max   0.8824 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       173(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   'STOE-IPDS' 
_diffrn_measurement_method        'phi-rotation'
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             23542 
_diffrn_reflns_av_R_equivalents   0.0754 
_diffrn_reflns_av_sigmaI/netI     0.0492 
_diffrn_reflns_limit_h_min        -13 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        -16 
_diffrn_reflns_limit_k_max        16 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          1.80 
_diffrn_reflns_theta_max          24.13 
_reflns_number_total              4726 
_reflns_number_gt                 3558 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'STOE-IPDS' 
_computing_cell_refinement        'STOE-IPDS' 
_computing_data_reduction         'STOE-IPDS' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'ZORTEP (Zsolnai, 1998)' 
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)' 
 
_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 w=1/[\s^2^(Fo^2^)+(0.0642P)^2^+0.0000P] 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          4726 
_refine_ls_number_parameters      430 
_refine_ls_number_restraints      154 
_refine_ls_R_factor_all           0.0618 
_refine_ls_R_factor_gt            0.0418 
_refine_ls_wR_factor_ref          0.1039 
_refine_ls_wR_factor_gt           0.0960 
_refine_ls_goodness_of_fit_ref    1.016 
_refine_ls_restrained_S_all       1.001 
_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_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Co1 Co 0.62540(4) 0.29993(3) 0.73702(3) 0.02623(15) Uani 1 d U . . 
Co2 Co 0.39177(4) 0.23902(3) 0.78400(2) 0.02215(14) Uani 1 d U . . 
O1 O 0.5534(2) 0.23756(19) 0.81506(14) 0.0324(6) Uani 1 d U . . 
H1O H 0.556(4) 0.222(3) 0.851(2) 0.039 Uiso 1 d . . . 
N1 N 0.4280(2) 0.31154(18) 0.70183(14) 0.0208(6) Uani 1 d U . . 
N2 N 0.6070(3) 0.4293(2) 0.69469(16) 0.0299(7) Uani 1 d U . . 
C1 C 0.6978(4) 0.4700(3) 0.6671(2) 0.0392(9) Uani 1 d U . . 
H1 H 0.7737 0.4436 0.6773 0.047 Uiso 1 calc R . . 
C2 C 0.6862(4) 0.5481(3) 0.6249(2) 0.0435(10) Uani 1 d U . . 
H2 H 0.7522 0.5754 0.6061 0.052 Uiso 1 calc R . . 
C3 C 0.5765(4) 0.5853(3) 0.6108(2) 0.0421(10) Uani 1 d U . . 
H3 H 0.5657 0.6397 0.5823 0.051 Uiso 1 calc R . . 
C4 C 0.4808(4) 0.5441(3) 0.63797(19) 0.0343(9) Uani 1 d U . . 
H4 H 0.4044 0.5697 0.6284 0.041 Uiso 1 calc R . . 
C5 C 0.4990(3) 0.4645(2) 0.67953(18) 0.0273(8) Uani 1 d U . . 
N3 N 0.3794(2) 0.35123(19) 0.83627(15) 0.0242(6) Uani 1 d U . . 
C6 C 0.3614(3) 0.3612(2) 0.90945(18) 0.0287(8) Uani 1 d U . . 
H6 H 0.3407 0.3097 0.9370 0.034 Uiso 1 calc R . . 
C7 C 0.3722(3) 0.4441(3) 0.94543(19) 0.0327(9) Uani 1 d U . . 
H7 H 0.3578 0.4497 0.9967 0.039 Uiso 1 calc R . . 
C8 C 0.4041(3) 0.5185(3) 0.9062(2) 0.0342(9) Uani 1 d U . . 
H8 H 0.4142 0.5757 0.9305 0.041 Uiso 1 calc R . . 
C9 C 0.4213(3) 0.5095(2) 0.83118(19) 0.0293(8) Uani 1 d U . . 
H9 H 0.4431 0.5603 0.8032 0.035 Uiso 1 calc R . . 
C10 C 0.4063(3) 0.4252(2) 0.79714(18) 0.0237(7) Uani 1 d U . . 
C11 C 0.4010(3) 0.4107(2) 0.71182(18) 0.0235(7) Uani 1 d U . . 
C12 C 0.2790(3) 0.4479(2) 0.68249(19) 0.0294(8) Uani 1 d U . . 
H12A H 0.2648 0.4392 0.6276 0.044 Uiso 1 calc R . . 
H12B H 0.2755 0.5126 0.6942 0.044 Uiso 1 calc R . . 
H12C H 0.2188 0.4155 0.7069 0.044 Uiso 1 calc R . . 
N4 N 0.2337(2) 0.24501(18) 0.73374(14) 0.0230(6) Uani 1 d U . . 
C13 C 0.1327(3) 0.2435(2) 0.7651(2) 0.0278(8) Uani 1 d U . . 
H13 H 0.1348 0.2353 0.8182 0.033 Uiso 1 calc R . . 
C14 C 0.0261(3) 0.2537(3) 0.7217(2) 0.0339(9) Uani 1 d U . . 
H14 H -0.0449 0.2538 0.7446 0.041 Uiso 1 calc R . . 
C15 C 0.0236(3) 0.2637(3) 0.6439(2) 0.0360(9) Uani 1 d U . . 
H15 H -0.0493 0.2691 0.6129 0.043 Uiso 1 calc R . . 
C16 C 0.1292(3) 0.2658(3) 0.6119(2) 0.0319(8) Uani 1 d U . . 
H16 H 0.1294 0.2727 0.5588 0.038 Uiso 1 calc R . . 
C17 C 0.2321(3) 0.2577(2) 0.65818(18) 0.0254(7) Uani 1 d U . . 
N5 N 0.4159(2) 0.14011(19) 0.71802(15) 0.0231(6) Uani 1 d U . . 
C18 C 0.4493(3) 0.0551(2) 0.7361(2) 0.0282(8) Uani 1 d U . . 
H18 H 0.4607 0.0377 0.7878 0.034 Uiso 1 calc R . . 
C19 C 0.4673(3) -0.0076(2) 0.6814(2) 0.0340(9) Uani 1 d U . . 
H19 H 0.4900 -0.0679 0.6948 0.041 Uiso 1 calc R . . 
C20 C 0.4517(3) 0.0188(3) 0.6066(2) 0.0359(9) Uani 1 d U . . 
H20 H 0.4632 -0.0235 0.5680 0.043 Uiso 1 calc R . . 
C21 C 0.4195(3) 0.1066(3) 0.5879(2) 0.0313(8) Uani 1 d U . . 
H21 H 0.4099 0.1258 0.5366 0.038 Uiso 1 calc R . . 
C22 C 0.4017(3) 0.1661(2) 0.64533(18) 0.0240(7) Uani 1 d U . . 
C23 C 0.3588(3) 0.2634(2) 0.63773(17) 0.0251(7) Uani 1 d U . . 
C24 C 0.3740(3) 0.3029(3) 0.56011(18) 0.0312(8) Uani 1 d U . . 
H24A H 0.3438 0.3651 0.5570 0.047 Uiso 1 calc R . . 
H24B H 0.3303 0.2660 0.5207 0.047 Uiso 1 calc R . . 
H24C H 0.4576 0.3031 0.5529 0.047 Uiso 1 calc R . . 
O2 O 0.6589(2) 0.24848(18) 0.63975(14) 0.0383(6) Uani 1 d U . . 
O3 O 0.7531(3) 0.1654(3) 0.56378(16) 0.0665(10) Uani 1 d U . . 
C25 C 0.7215(3) 0.1807(3) 0.6269(2) 0.0340(9) Uani 1 d U . . 
C26 C 0.7574(4) 0.1171(3) 0.6901(2) 0.0466(10) Uani 1 d U . . 
H26A H 0.6942 0.0734 0.6945 0.070 Uiso 1 calc R . . 
H26B H 0.7729 0.1513 0.7374 0.070 Uiso 1 calc R . . 
H26C H 0.8288 0.0849 0.6801 0.070 Uiso 1 calc R . . 
O4 O 0.7866(2) 0.31368(18) 0.79682(14) 0.0345(6) Uani 1 d U . . 
O5 O 0.9049(2) 0.3294(2) 0.90276(14) 0.0407(7) Uani 1 d U . . 
C27 C 0.8095(3) 0.3407(2) 0.86494(19) 0.0285(8) Uani 1 d U . . 
C28 C 0.7153(4) 0.3909(3) 0.9012(2) 0.0431(10) Uani 1 d U . . 
H28A H 0.6787 0.3498 0.9349 0.065 Uiso 1 calc R . . 
H28B H 0.6555 0.4133 0.8619 0.065 Uiso 1 calc R . . 
H28C H 0.7507 0.4422 0.9305 0.065 Uiso 1 calc R . . 
O6 O 0.3491(2) 0.16080(16) 0.86520(12) 0.0283(5) Uani 1 d DU . . 
O7 O 0.5223(14) 0.126(5) 0.928(4) 0.059(12) Uani 0.30(8) d PDU A 1 
C29 C 0.4127(4) 0.1390(3) 0.9264(2) 0.0380(9) Uani 1 d DU . . 
C30 C 0.3512(4) 0.0865(3) 0.9830(2) 0.0448(10) Uani 1 d DU . . 
H30A H 0.3489 0.0221 0.9694 0.067 Uiso 1 calc R . . 
H30B H 0.2708 0.1093 0.9830 0.067 Uiso 1 calc R . . 
H30C H 0.3940 0.0939 1.0335 0.067 Uiso 1 calc R . . 
O7' O 0.5139(15) 0.168(2) 0.9462(6) 0.054(4) Uani 0.70(8) d PDU A 2 
O8 O 1.1156(3) 0.2423(3) 0.94596(18) 0.0543(9) Uani 1 d . . . 
H8A H 1.043(5) 0.282(4) 0.930(3) 0.081 Uiso 1 d . . . 
H8B H 1.147(5) 0.268(4) 0.983(4) 0.081 Uiso 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 
Co1 0.0264(3) 0.0284(3) 0.0253(2) -0.00011(19) 0.00906(18) 0.0012(2) 
Co2 0.0237(2) 0.0234(3) 0.0206(2) 0.00070(18) 0.00779(17) -0.00011(19) 
O1 0.0265(13) 0.0426(16) 0.0288(13) 0.0089(12) 0.0064(11) -0.0010(11) 
N1 0.0240(14) 0.0196(15) 0.0195(13) 0.0012(10) 0.0056(11) 0.0020(11) 
N2 0.0308(16) 0.0277(17) 0.0329(16) -0.0010(12) 0.0111(13) -0.0041(13) 
C1 0.039(2) 0.036(2) 0.045(2) -0.0017(17) 0.0169(18) -0.0035(18) 
C2 0.055(3) 0.039(2) 0.040(2) 0.0031(18) 0.025(2) -0.012(2) 
C3 0.057(3) 0.037(2) 0.035(2) 0.0110(17) 0.0175(19) -0.002(2) 
C4 0.046(2) 0.031(2) 0.0284(19) 0.0027(15) 0.0145(17) 0.0030(17) 
C5 0.033(2) 0.0276(19) 0.0224(16) -0.0026(14) 0.0099(15) -0.0037(15) 
N3 0.0247(15) 0.0265(16) 0.0227(14) 0.0000(11) 0.0081(11) 0.0004(12) 
C6 0.032(2) 0.030(2) 0.0252(17) 0.0015(14) 0.0115(15) -0.0007(16) 
C7 0.042(2) 0.036(2) 0.0232(17) -0.0053(15) 0.0138(16) -0.0019(17) 
C8 0.043(2) 0.027(2) 0.0337(19) -0.0076(15) 0.0075(17) 0.0009(17) 
C9 0.036(2) 0.0256(19) 0.0276(18) 0.0016(14) 0.0106(16) -0.0002(16) 
C10 0.0229(17) 0.0248(19) 0.0250(17) 0.0020(13) 0.0101(13) 0.0039(15) 
C11 0.0259(17) 0.0218(18) 0.0240(16) -0.0007(13) 0.0082(14) -0.0008(14) 
C12 0.0338(19) 0.026(2) 0.0292(18) 0.0004(15) 0.0071(15) 0.0057(16) 
N4 0.0238(14) 0.0226(16) 0.0235(14) -0.0019(11) 0.0075(11) 0.0001(12) 
C13 0.0293(19) 0.0252(19) 0.0310(18) -0.0007(15) 0.0122(14) -0.0004(15) 
C14 0.0273(19) 0.032(2) 0.045(2) -0.0072(16) 0.0144(16) -0.0038(16) 
C15 0.0274(19) 0.033(2) 0.046(2) -0.0002(17) -0.0026(16) 0.0018(17) 
C16 0.035(2) 0.030(2) 0.0308(18) -0.0034(15) 0.0026(15) -0.0002(17) 
C17 0.0274(18) 0.0225(19) 0.0272(17) -0.0053(14) 0.0069(14) -0.0003(15) 
N5 0.0220(14) 0.0236(15) 0.0252(14) 0.0009(11) 0.0087(11) -0.0004(12) 
C18 0.0253(18) 0.030(2) 0.0310(18) 0.0030(15) 0.0108(15) -0.0012(15) 
C19 0.038(2) 0.024(2) 0.043(2) 0.0004(16) 0.0171(17) 0.0041(17) 
C20 0.043(2) 0.027(2) 0.040(2) -0.0089(16) 0.0164(18) 0.0000(18) 
C21 0.034(2) 0.033(2) 0.0290(18) -0.0024(15) 0.0121(15) -0.0002(17) 
C22 0.0199(17) 0.0275(18) 0.0261(17) -0.0016(14) 0.0092(13) -0.0027(14) 
C23 0.0281(18) 0.0292(19) 0.0192(16) -0.0001(13) 0.0082(13) 0.0013(15) 
C24 0.040(2) 0.033(2) 0.0214(17) 0.0009(15) 0.0076(15) 0.0033(17) 
O2 0.0423(16) 0.0433(17) 0.0309(13) -0.0019(12) 0.0112(11) 0.0082(13) 
O3 0.073(2) 0.090(3) 0.0398(16) -0.0097(16) 0.0205(16) 0.032(2) 
C25 0.0253(19) 0.041(2) 0.037(2) -0.0069(17) 0.0076(15) -0.0018(17) 
C26 0.046(3) 0.044(3) 0.051(2) -0.0001(19) 0.007(2) 0.006(2) 
O4 0.0252(13) 0.0455(17) 0.0339(14) -0.0035(11) 0.0081(10) -0.0002(12) 
O5 0.0340(15) 0.0480(17) 0.0395(15) 0.0044(12) 0.0022(12) -0.0016(13) 
C27 0.027(2) 0.029(2) 0.0308(19) 0.0054(15) 0.0066(15) -0.0062(16) 
C28 0.043(2) 0.046(3) 0.040(2) -0.0129(19) 0.0023(18) 0.002(2) 
O6 0.0314(13) 0.0310(14) 0.0231(12) 0.0027(10) 0.0063(10) -0.0020(11) 
O7 0.035(5) 0.08(3) 0.065(16) 0.037(18) 0.000(6) -0.003(7) 
C29 0.042(2) 0.043(2) 0.0297(19) 0.0034(17) 0.0073(17) -0.0036(19) 
C30 0.055(3) 0.049(3) 0.031(2) 0.0098(18) 0.0063(18) -0.009(2) 
O7' 0.051(3) 0.077(10) 0.031(4) 0.018(4) -0.007(2) -0.025(5) 
O8 0.0457(19) 0.076(2) 0.0427(17) -0.0071(16) 0.0121(14) 0.0077(17) 
 
_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 1.928(3) . ? 
Co1 O2 1.968(2) . ? 
Co1 O4 2.033(3) . ? 
Co1 N2 2.054(3) . ? 
Co1 N1 2.283(3) . ? 
Co2 O1 1.871(3) . ? 
Co2 N1 1.896(3) . ? 
Co2 N3 1.913(3) . ? 
Co2 N5 1.914(3) . ? 
Co2 N4 1.927(3) . ? 
Co2 O6 1.955(2) . ? 
N1 C23 1.493(4) . ? 
N1 C11 1.511(4) . ? 
N2 C5 1.340(5) . ? 
N2 C1 1.342(5) . ? 
C1 C2 1.376(6) . ? 
C2 C3 1.368(6) . ? 
C3 C4 1.387(5) . ? 
C4 C5 1.392(5) . ? 
C5 C11 1.538(5) . ? 
N3 C10 1.350(4) . ? 
N3 C6 1.350(4) . ? 
C6 C7 1.380(5) . ? 
C7 C8 1.373(5) . ? 
C8 C9 1.378(5) . ? 
C9 C10 1.385(5) . ? 
C10 C11 1.528(4) . ? 
C11 C12 1.535(5) . ? 
N4 C13 1.340(4) . ? 
N4 C17 1.357(4) . ? 
C13 C14 1.377(5) . ? 
C14 C15 1.390(5) . ? 
C15 C16 1.395(5) . ? 
C16 C17 1.365(5) . ? 
C17 C23 1.538(5) . ? 
N5 C18 1.341(5) . ? 
N5 C22 1.342(4) . ? 
C18 C19 1.377(5) . ? 
C19 C20 1.378(5) . ? 
C20 C21 1.378(5) . ? 
C21 C22 1.381(5) . ? 
C22 C23 1.518(5) . ? 
C23 C24 1.528(4) . ? 
O2 C25 1.267(5) . ? 
O3 C25 1.240(4) . ? 
C25 C26 1.487(6) . ? 
O4 C27 1.275(4) . ? 
O5 C27 1.227(4) . ? 
C27 C28 1.513(5) . ? 
O6 C29 1.281(5) . ? 
O7 C29 1.267(14) . ? 
C29 O7' 1.249(7) . ? 
C29 C30 1.508(5) . ? 
 
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 O2 126.30(12) . . ? 
O1 Co1 O4 96.15(11) . . ? 
O2 Co1 O4 104.06(11) . . ? 
O1 Co1 N2 132.33(11) . . ? 
O2 Co1 N2 93.32(11) . . ? 
O4 Co1 N2 98.55(12) . . ? 
O1 Co1 N1 75.07(10) . . ? 
O2 Co1 N1 94.23(10) . . ? 
O4 Co1 N1 161.42(9) . . ? 
N2 Co1 N1 76.84(11) . . ? 
O1 Co2 N1 86.49(11) . . ? 
O1 Co2 N3 89.54(12) . . ? 
N1 Co2 N3 85.50(11) . . ? 
O1 Co2 N5 88.02(12) . . ? 
N1 Co2 N5 84.11(11) . . ? 
N3 Co2 N5 169.45(11) . . ? 
O1 Co2 N4 169.40(11) . . ? 
N1 Co2 N4 83.80(12) . . ? 
N3 Co2 N4 93.92(12) . . ? 
N5 Co2 N4 86.77(11) . . ? 
O1 Co2 O6 95.54(11) . . ? 
N1 Co2 O6 177.16(11) . . ? 
N3 Co2 O6 96.48(11) . . ? 
N5 Co2 O6 93.97(11) . . ? 
N4 Co2 O6 94.02(11) . . ? 
Co2 O1 Co1 105.73(12) . . ? 
C23 N1 C11 117.0(3) . . ? 
C23 N1 Co2 100.24(19) . . ? 
C11 N1 Co2 112.99(18) . . ? 
C23 N1 Co1 126.6(2) . . ? 
C11 N1 Co1 104.46(19) . . ? 
Co2 N1 Co1 92.43(11) . . ? 
C5 N2 C1 119.3(3) . . ? 
C5 N2 Co1 119.2(2) . . ? 
C1 N2 Co1 119.9(3) . . ? 
N2 C1 C2 123.0(4) . . ? 
C3 C2 C1 117.8(4) . . ? 
C2 C3 C4 120.4(4) . . ? 
C3 C4 C5 118.6(4) . . ? 
N2 C5 C4 120.9(3) . . ? 
N2 C5 C11 114.9(3) . . ? 
C4 C5 C11 124.3(3) . . ? 
C10 N3 C6 118.6(3) . . ? 
C10 N3 Co2 114.5(2) . . ? 
C6 N3 Co2 126.3(2) . . ? 
N3 C6 C7 122.0(3) . . ? 
C8 C7 C6 119.2(3) . . ? 
C7 C8 C9 119.4(3) . . ? 
C8 C9 C10 119.1(3) . . ? 
N3 C10 C9 121.6(3) . . ? 
N3 C10 C11 114.4(3) . . ? 
C9 C10 C11 123.4(3) . . ? 
N1 C11 C10 105.5(3) . . ? 
N1 C11 C12 119.7(3) . . ? 
C10 C11 C12 102.7(3) . . ? 
N1 C11 C5 106.7(3) . . ? 
C10 C11 C5 110.5(3) . . ? 
C12 C11 C5 111.3(3) . . ? 
C13 N4 C17 120.1(3) . . ? 
C13 N4 Co2 127.9(2) . . ? 
C17 N4 Co2 111.9(2) . . ? 
N4 C13 C14 121.1(3) . . ? 
C13 C14 C15 119.2(3) . . ? 
C14 C15 C16 119.3(3) . . ? 
C17 C16 C15 118.7(3) . . ? 
N4 C17 C16 121.6(3) . . ? 
N4 C17 C23 109.6(3) . . ? 
C16 C17 C23 128.7(3) . . ? 
C18 N5 C22 120.0(3) . . ? 
C18 N5 Co2 128.6(2) . . ? 
C22 N5 Co2 111.3(2) . . ? 
N5 C18 C19 121.3(3) . . ? 
C18 C19 C20 118.7(3) . . ? 
C21 C20 C19 120.1(3) . . ? 
C20 C21 C22 118.4(3) . . ? 
N5 C22 C21 121.4(3) . . ? 
N5 C22 C23 111.0(3) . . ? 
C21 C22 C23 127.5(3) . . ? 
N1 C23 C22 104.1(3) . . ? 
N1 C23 C24 113.9(3) . . ? 
C22 C23 C24 111.9(3) . . ? 
N1 C23 C17 106.1(2) . . ? 
C22 C23 C17 103.4(3) . . ? 
C24 C23 C17 116.3(3) . . ? 
C25 O2 Co1 129.4(2) . . ? 
O3 C25 O2 122.5(4) . . ? 
O3 C25 C26 119.2(4) . . ? 
O2 C25 C26 118.3(3) . . ? 
C27 O4 Co1 127.3(2) . . ? 
O5 C27 O4 123.6(3) . . ? 
O5 C27 C28 117.7(3) . . ? 
O4 C27 C28 118.7(3) . . ? 
C29 O6 Co2 127.8(2) . . ? 
O7' C29 O7 33(3) . . ? 
O7' C29 O6 125.0(7) . . ? 
O7 C29 O6 122(2) . . ? 
O7' C29 C30 118.5(5) . . ? 
O7 C29 C30 116.3(10) . . ? 
O6 C29 C30 115.8(4) . . ? 
 
_diffrn_measured_fraction_theta_max    0.989 
_diffrn_reflns_theta_full              24.13 
_diffrn_measured_fraction_theta_full   0.989 
_refine_diff_density_max    0.653 
_refine_diff_density_min   -0.518 
_refine_diff_density_rms    0.078 


#===END
 
data_2 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C26 H29 Cl3 Co2 N5 O2' 
_chemical_formula_weight          667.75 
 
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)/n 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 'x+1/2, -y+1/2, z+1/2' 
 '-x, -y, -z' 
 '-x-1/2, y-1/2, -z-1/2' 
 
_cell_length_a                    9.8080(10) 
_cell_length_b                    16.784(2) 
_cell_length_c                    17.036(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  102.020(10) 
_cell_angle_gamma                 90.00 
_cell_volume                      2742.9(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     5000 
_cell_measurement_theta_min       1.72 
_cell_measurement_theta_max       24.25 
 
_exptl_crystal_description        plate 
_exptl_crystal_colour             red 
_exptl_crystal_size_max           0.4 
_exptl_crystal_size_mid           0.4 
_exptl_crystal_size_min           0.1 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.617 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1364 
_exptl_absorpt_coefficient_mu     1.536 
_exptl_absorpt_correction_type    numerical 
_exptl_absorpt_correction_T_min   0.7426 
_exptl_absorpt_correction_T_max   0.8701 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       173(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   'STOE-IPDS' 
_diffrn_measurement_method        'phi-rotation' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             24651 
_diffrn_reflns_av_R_equivalents   0.0470 
_diffrn_reflns_av_sigmaI/netI     0.0297 
_diffrn_reflns_limit_h_min        -11 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -19 
_diffrn_reflns_limit_k_max        19 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        19 
_diffrn_reflns_theta_min          1.72 
_diffrn_reflns_theta_max          24.25 
_reflns_number_total              4257 
_reflns_number_gt                 3418 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'STOE-IPDS' 
_computing_cell_refinement        'STOE-IPDS' 
_computing_data_reduction         'STOE-IPDS' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'ZORTEP (Zsolnai, 1998)' 
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)' 
 
_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 w=1/[\s^2^(Fo^2^)+(0.0418P)^2^+1.0372P] 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          4257 
_refine_ls_number_parameters      358 
_refine_ls_number_restraints      133 
_refine_ls_R_factor_all           0.0432 
_refine_ls_R_factor_gt            0.0312 
_refine_ls_wR_factor_ref          0.0742 
_refine_ls_wR_factor_gt           0.0699 
_refine_ls_goodness_of_fit_ref    1.033 
_refine_ls_restrained_S_all       1.018 
_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_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Co1 Co 0.32171(4) 0.30330(2) 0.22674(2) 0.02035(11) Uani 1 d U . . 
Co2 Co 0.48008(4) 0.29432(2) 0.08899(2) 0.01969(11) Uani 1 d U . . 
Cl1 Cl 0.37608(8) 0.36284(5) 0.35651(5) 0.03166(18) Uani 1 d U . . 
Cl2 Cl 0.09445(7) 0.34334(5) 0.18417(5) 0.02961(18) Uani 1 d U . . 
Cl3 Cl 0.62984(8) 0.37464(4) 0.04014(5) 0.03114(18) Uani 1 d U . . 
N1 N 0.3498(2) 0.22576(13) 0.12244(14) 0.0181(5) Uani 1 d U . . 
N2 N 0.3051(2) 0.18859(13) 0.26853(14) 0.0217(5) Uani 1 d U . . 
C1 C 0.2353(3) 0.17450(18) 0.32735(18) 0.0269(7) Uani 1 d U . . 
H1 H 0.2142 0.2181 0.3584 0.032 Uiso 1 calc R . . 
C2 C 0.1935(3) 0.09929(18) 0.34409(19) 0.0273(7) Uani 1 d U . . 
H2 H 0.1430 0.0912 0.3853 0.033 Uiso 1 calc R . . 
C3 C 0.2261(3) 0.03609(18) 0.30020(19) 0.0297(7) Uani 1 d U . . 
H3 H 0.1990 -0.0165 0.3110 0.036 Uiso 1 calc R . . 
C4 C 0.2990(3) 0.05007(17) 0.23984(18) 0.0255(6) Uani 1 d U . . 
H4 H 0.3225 0.0071 0.2088 0.031 Uiso 1 calc R . . 
C5 C 0.3368(3) 0.12632(17) 0.22549(17) 0.0211(6) Uani 1 d U . . 
N3 N 0.6202(2) 0.23190(13) 0.15913(15) 0.0215(5) Uani 1 d U . . 
C6 C 0.7574(3) 0.24853(18) 0.18107(19) 0.0263(7) Uani 1 d U . . 
H6 H 0.7958 0.2885 0.1527 0.032 Uiso 1 calc R . . 
C7 C 0.8434(3) 0.20955(19) 0.2431(2) 0.0328(7) Uani 1 d U . . 
H7 H 0.9401 0.2214 0.2563 0.039 Uiso 1 calc R . . 
C8 C 0.7875(3) 0.1528(2) 0.2861(2) 0.0354(8) Uani 1 d U . . 
H8 H 0.8445 0.1266 0.3305 0.042 Uiso 1 calc R . . 
C9 C 0.6477(3) 0.13483(19) 0.26342(19) 0.0297(7) Uani 1 d U . . 
H9 H 0.6076 0.0955 0.2917 0.036 Uiso 1 calc R . . 
C10 C 0.5662(3) 0.17432(16) 0.19936(18) 0.0222(6) Uani 1 d U . . 
C11 C 0.4175(3) 0.15126(16) 0.16114(17) 0.0205(6) Uani 1 d U . . 
C12 C 0.4364(3) 0.07862(16) 0.10860(18) 0.0261(7) Uani 1 d U . . 
H12A H 0.3452 0.0614 0.0781 0.039 Uiso 1 calc R . . 
H12B H 0.4800 0.0349 0.1430 0.039 Uiso 1 calc R . . 
H12C H 0.4960 0.0935 0.0714 0.039 Uiso 1 calc R . . 
N4 N 0.3162(2) 0.34874(14) 0.03208(14) 0.0219(5) Uani 1 d U . . 
C13 C 0.3012(3) 0.42521(17) 0.00986(18) 0.0259(6) Uani 1 d U . . 
H13 H 0.3800 0.4595 0.0205 0.031 Uiso 1 calc R . . 
C14 C 0.1738(3) 0.45528(18) -0.02818(19) 0.0298(7) Uani 1 d U . . 
H14 H 0.1644 0.5098 -0.0435 0.036 Uiso 1 calc R . . 
C15 C 0.0602(3) 0.40496(19) -0.04367(19) 0.0306(7) Uani 1 d U . . 
H15 H -0.0282 0.4246 -0.0704 0.037 Uiso 1 calc R . . 
C16 C 0.0744(3) 0.32608(18) -0.02042(18) 0.0270(7) Uani 1 d U . . 
H16 H -0.0031 0.2909 -0.0307 0.032 Uiso 1 calc R . . 
C17 C 0.2046(3) 0.29986(16) 0.01821(17) 0.0210(6) Uani 1 d U . . 
N5 N 0.4563(2) 0.22227(14) -0.00130(14) 0.0224(5) Uani 1 d U . . 
C18 C 0.5485(3) 0.20256(17) -0.04661(18) 0.0274(7) Uani 1 d U . . 
H18 H 0.6395 0.2249 -0.0345 0.033 Uiso 1 calc R . . 
C19 C 0.5132(3) 0.15057(19) -0.11036(19) 0.0303(7) Uani 1 d U . . 
H19 H 0.5796 0.1365 -0.1414 0.036 Uiso 1 calc R . . 
C20 C 0.3803(3) 0.11944(18) -0.12831(19) 0.0311(7) Uani 1 d U . . 
H20 H 0.3533 0.0851 -0.1732 0.037 Uiso 1 calc R . . 
C21 C 0.2860(3) 0.13829(18) -0.08080(19) 0.0284(7) Uani 1 d U . . 
H21 H 0.1941 0.1171 -0.0923 0.034 Uiso 1 calc R . . 
C22 C 0.3288(3) 0.18834(16) -0.01663(17) 0.0220(6) Uani 1 d U . . 
C23 C 0.2464(3) 0.21570(16) 0.04607(17) 0.0208(6) Uani 1 d U . . 
C24 C 0.1218(3) 0.16435(17) 0.05270(19) 0.0264(7) Uani 1 d U . . 
H24A H 0.1536 0.1105 0.0696 0.040 Uiso 1 calc R . . 
H24B H 0.0573 0.1619 0.0004 0.040 Uiso 1 calc R . . 
H24C H 0.0740 0.1876 0.0924 0.040 Uiso 1 calc R . . 
O1 O 0.4650(2) 0.35766(11) 0.18034(12) 0.0232(4) Uani 1 d U . . 
C25 C 0.5683(3) 0.4113(2) 0.2162(2) 0.0381(8) Uani 1 d U . . 
H25A H 0.6594 0.3849 0.2257 0.057 Uiso 1 calc R . . 
H25B H 0.5490 0.4296 0.2674 0.057 Uiso 1 calc R . . 
H25C H 0.5690 0.4571 0.1806 0.057 Uiso 1 calc R . . 
O2 O 0.1577(15) -0.0248(8) -0.0062(7) 0.093(5) Uani 0.50 d PDU A 1 
O2' O 0.2234(13) -0.0423(10) -0.0013(7) 0.093(5) Uani 0.50 d PDU A 2 
H2O H 0.140(7) -0.065(4) 0.042(4) 0.139 Uiso 1 d . . . 
C26 C 0.1635(5) -0.0620(3) -0.0777(3) 0.0614(12) Uani 1 d DU . . 
H26A H 0.2358 -0.0368 -0.1013 0.092 Uiso 0.50 calc PR B 1 
H26B H 0.0731 -0.0570 -0.1149 0.092 Uiso 0.50 calc PR B 1 
H26C H 0.1859 -0.1184 -0.0677 0.092 Uiso 0.50 calc PR B 1 
H26D H 0.2207 -0.0417 -0.1141 0.092 Uiso 0.50 calc PR B 2 
H26E H 0.0702 -0.0384 -0.0918 0.092 Uiso 0.50 calc PR B 2 
H26F H 0.1563 -0.1201 -0.0826 0.092 Uiso 0.50 calc PR B 2 
 
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 0.0212(2) 0.0210(2) 0.0191(2) -0.00085(15) 0.00473(16) -0.00085(15) 
Co2 0.0191(2) 0.0223(2) 0.0180(2) 0.00062(15) 0.00464(16) -0.00374(15) 
Cl1 0.0341(4) 0.0372(4) 0.0224(4) -0.0078(3) 0.0029(3) -0.0007(3) 
Cl2 0.0218(4) 0.0381(4) 0.0289(4) -0.0016(3) 0.0055(3) 0.0002(3) 
Cl3 0.0288(4) 0.0340(4) 0.0319(5) 0.0058(3) 0.0093(3) -0.0091(3) 
N1 0.0185(11) 0.0199(11) 0.0165(13) 0.0004(9) 0.0051(10) -0.0010(9) 
N2 0.0244(12) 0.0243(12) 0.0166(13) 0.0000(10) 0.0048(11) 0.0001(10) 
C1 0.0284(16) 0.0317(16) 0.0226(18) 0.0002(12) 0.0100(14) 0.0031(13) 
C2 0.0248(15) 0.0346(17) 0.0238(17) 0.0065(13) 0.0083(14) -0.0010(13) 
C3 0.0294(16) 0.0284(16) 0.0316(19) 0.0068(13) 0.0068(15) -0.0046(13) 
C4 0.0309(16) 0.0196(14) 0.0275(17) -0.0010(12) 0.0099(14) -0.0036(12) 
C5 0.0191(14) 0.0282(15) 0.0155(15) 0.0022(11) 0.0024(12) 0.0023(11) 
N3 0.0212(12) 0.0210(12) 0.0230(14) -0.0015(9) 0.0065(11) -0.0003(9) 
C6 0.0191(14) 0.0309(16) 0.0299(19) -0.0035(13) 0.0072(14) -0.0034(12) 
C7 0.0213(15) 0.0390(18) 0.037(2) -0.0005(14) 0.0046(14) 0.0001(13) 
C8 0.0317(17) 0.0407(19) 0.032(2) 0.0080(14) 0.0036(15) 0.0055(14) 
C9 0.0273(16) 0.0345(17) 0.0277(18) 0.0055(13) 0.0064(14) 0.0025(13) 
C10 0.0257(15) 0.0206(14) 0.0221(17) -0.0006(11) 0.0093(13) 0.0012(11) 
C11 0.0213(14) 0.0212(14) 0.0199(16) 0.0003(11) 0.0065(12) -0.0012(11) 
C12 0.0329(17) 0.0212(15) 0.0259(18) -0.0021(12) 0.0098(14) 0.0005(12) 
N4 0.0249(12) 0.0248(12) 0.0161(13) -0.0016(9) 0.0043(11) -0.0033(10) 
C13 0.0296(16) 0.0245(15) 0.0248(17) -0.0014(12) 0.0079(14) -0.0057(12) 
C14 0.0342(17) 0.0251(15) 0.0292(19) 0.0014(13) 0.0047(15) 0.0042(13) 
C15 0.0273(16) 0.0377(18) 0.0250(19) -0.0012(13) 0.0012(14) 0.0046(13) 
C16 0.0241(15) 0.0337(17) 0.0226(17) -0.0010(12) 0.0035(13) -0.0039(12) 
C17 0.0232(14) 0.0252(14) 0.0158(15) -0.0024(11) 0.0066(12) -0.0032(11) 
N5 0.0242(12) 0.0252(12) 0.0194(14) 0.0018(9) 0.0084(11) -0.0006(10) 
C18 0.0287(16) 0.0298(16) 0.0253(18) 0.0070(12) 0.0090(14) 0.0014(13) 
C19 0.0363(17) 0.0353(17) 0.0225(18) 0.0006(13) 0.0131(15) 0.0079(14) 
C20 0.0380(18) 0.0351(17) 0.0193(18) -0.0043(13) 0.0039(15) 0.0027(14) 
C21 0.0299(16) 0.0303(16) 0.0240(17) -0.0027(13) 0.0032(14) -0.0015(13) 
C22 0.0231(15) 0.0261(15) 0.0174(16) -0.0007(11) 0.0053(13) -0.0008(12) 
C23 0.0225(14) 0.0246(14) 0.0158(15) -0.0030(11) 0.0051(12) -0.0062(11) 
C24 0.0237(15) 0.0295(16) 0.0254(18) -0.0022(12) 0.0039(13) -0.0057(12) 
O1 0.0230(10) 0.0234(10) 0.0232(11) -0.0042(8) 0.0046(9) -0.0057(8) 
C25 0.0271(17) 0.044(2) 0.043(2) -0.0131(16) 0.0071(16) -0.0094(14) 
O2 0.168(15) 0.044(5) 0.060(6) -0.010(4) 0.004(7) -0.040(8) 
O2' 0.096(9) 0.112(11) 0.058(5) 0.028(5) -0.012(5) -0.056(7) 
C26 0.060(3) 0.055(3) 0.078(3) -0.013(2) 0.034(3) -0.023(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 
Co1 O1 1.9735(18) . ? 
Co1 N2 2.071(2) . ? 
Co1 N1 2.265(2) . ? 
Co1 Cl2 2.2962(8) . ? 
Co1 Cl1 2.3831(9) . ? 
Co2 N1 1.894(2) . ? 
Co2 O1 1.9157(19) . ? 
Co2 N4 1.926(2) . ? 
Co2 N3 1.931(2) . ? 
Co2 N5 1.932(2) . ? 
Co2 Cl3 2.2751(8) . ? 
N1 C23 1.484(4) . ? 
N1 C11 1.502(4) . ? 
N2 C1 1.347(4) . ? 
N2 C5 1.349(4) . ? 
C1 C2 1.375(4) . ? 
C2 C3 1.373(4) . ? 
C3 C4 1.390(4) . ? 
C4 C5 1.368(4) . ? 
C5 C11 1.538(4) . ? 
N3 C6 1.349(4) . ? 
N3 C10 1.354(4) . ? 
C6 C7 1.373(5) . ? 
C7 C8 1.382(5) . ? 
C8 C9 1.378(5) . ? 
C9 C10 1.380(4) . ? 
C10 C11 1.519(4) . ? 
C11 C12 1.546(4) . ? 
N4 C13 1.338(4) . ? 
N4 C17 1.348(4) . ? 
C13 C14 1.378(4) . ? 
C14 C15 1.379(4) . ? 
C15 C16 1.381(4) . ? 
C16 C17 1.381(4) . ? 
C17 C23 1.519(4) . ? 
N5 C18 1.346(4) . ? 
N5 C22 1.350(4) . ? 
C18 C19 1.380(5) . ? 
C19 C20 1.378(5) . ? 
C20 C21 1.387(4) . ? 
C21 C22 1.373(4) . ? 
C22 C23 1.538(4) . ? 
C23 C24 1.519(4) . ? 
O1 C25 1.398(4) . ? 
O2 C26 1.380(11) . ? 
O2' C26 1.353(11) . ? 
 
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 N2 132.92(8) . . ? 
O1 Co1 N1 74.84(8) . . ? 
N2 Co1 N1 76.50(8) . . ? 
O1 Co1 Cl2 117.62(6) . . ? 
N2 Co1 Cl2 103.89(7) . . ? 
N1 Co1 Cl2 100.89(6) . . ? 
O1 Co1 Cl1 97.89(6) . . ? 
N2 Co1 Cl1 95.12(7) . . ? 
N1 Co1 Cl1 158.18(6) . . ? 
Cl2 Co1 Cl1 100.67(3) . . ? 
N1 Co2 O1 85.50(9) . . ? 
N1 Co2 N4 83.96(9) . . ? 
O1 Co2 N4 87.03(9) . . ? 
N1 Co2 N3 85.52(9) . . ? 
O1 Co2 N3 87.92(9) . . ? 
N4 Co2 N3 168.65(9) . . ? 
N1 Co2 N5 83.24(9) . . ? 
O1 Co2 N5 167.72(9) . . ? 
N4 Co2 N5 86.93(10) . . ? 
N3 Co2 N5 96.05(10) . . ? 
N1 Co2 Cl3 176.16(7) . . ? 
O1 Co2 Cl3 97.66(6) . . ? 
N4 Co2 Cl3 94.00(7) . . ? 
N3 Co2 Cl3 96.74(7) . . ? 
N5 Co2 Cl3 93.42(7) . . ? 
C23 N1 C11 116.7(2) . . ? 
C23 N1 Co2 100.74(15) . . ? 
C11 N1 Co2 111.92(16) . . ? 
C23 N1 Co1 125.51(16) . . ? 
C11 N1 Co1 104.41(16) . . ? 
Co2 N1 Co1 94.98(9) . . ? 
C1 N2 C5 118.6(2) . . ? 
C1 N2 Co1 120.49(19) . . ? 
C5 N2 Co1 119.33(18) . . ? 
N2 C1 C2 122.3(3) . . ? 
C3 C2 C1 118.9(3) . . ? 
C2 C3 C4 119.1(3) . . ? 
C5 C4 C3 119.4(3) . . ? 
N2 C5 C4 121.7(2) . . ? 
N2 C5 C11 112.8(2) . . ? 
C4 C5 C11 125.5(3) . . ? 
C6 N3 C10 118.7(3) . . ? 
C6 N3 Co2 126.8(2) . . ? 
C10 N3 Co2 113.43(19) . . ? 
N3 C6 C7 122.1(3) . . ? 
C6 C7 C8 119.2(3) . . ? 
C9 C8 C7 118.9(3) . . ? 
C8 C9 C10 119.6(3) . . ? 
N3 C10 C9 121.3(3) . . ? 
N3 C10 C11 114.0(3) . . ? 
C9 C10 C11 124.2(3) . . ? 
N1 C11 C10 105.9(2) . . ? 
N1 C11 C5 107.0(2) . . ? 
C10 C11 C5 110.8(2) . . ? 
N1 C11 C12 119.8(2) . . ? 
C10 C11 C12 103.2(2) . . ? 
C5 C11 C12 109.8(2) . . ? 
C13 N4 C17 119.8(3) . . ? 
C13 N4 Co2 128.9(2) . . ? 
C17 N4 Co2 111.18(19) . . ? 
N4 C13 C14 121.3(3) . . ? 
C13 C14 C15 118.9(3) . . ? 
C14 C15 C16 120.2(3) . . ? 
C15 C16 C17 118.1(3) . . ? 
N4 C17 C16 121.7(3) . . ? 
N4 C17 C23 110.8(2) . . ? 
C16 C17 C23 127.4(3) . . ? 
C18 N5 C22 119.4(3) . . ? 
C18 N5 Co2 128.8(2) . . ? 
C22 N5 Co2 111.79(18) . . ? 
N5 C18 C19 121.2(3) . . ? 
C20 C19 C18 119.0(3) . . ? 
C19 C20 C21 119.9(3) . . ? 
C22 C21 C20 118.3(3) . . ? 
N5 C22 C21 122.0(3) . . ? 
N5 C22 C23 109.9(2) . . ? 
C21 C22 C23 128.2(3) . . ? 
N1 C23 C24 114.4(2) . . ? 
N1 C23 C17 105.0(2) . . ? 
C24 C23 C17 112.5(2) . . ? 
N1 C23 C22 106.3(2) . . ? 
C24 C23 C22 115.5(2) . . ? 
C17 C23 C22 102.0(2) . . ? 
C25 O1 Co2 122.74(18) . . ? 
C25 O1 Co1 129.43(19) . . ? 
Co2 O1 Co1 104.52(9) . . ? 
O2' C26 O2 29.6(9) . . ? 
 
_diffrn_measured_fraction_theta_max    0.956 
_diffrn_reflns_theta_full              24.25 
_diffrn_measured_fraction_theta_full   0.956 
_refine_diff_density_max    0.349 
_refine_diff_density_min   -0.404 
_refine_diff_density_rms    0.063 


#===END


 
data_3 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'C30 H40 Co N5 O10' 
_chemical_formula_weight          689.60 
 
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' 
 
_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    P-1 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 '-x, -y, -z' 
 
_cell_length_a                    11.427(3) 
_cell_length_b                    12.785(3) 
_cell_length_c                    12.989(3) 
_cell_angle_alpha                 66.80(3) 
_cell_angle_beta                  89.43(3) 
_cell_angle_gamma                 70.24(3) 
_cell_volume                      1624.7(7) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     173(2) 
_cell_measurement_reflns_used     5000 
_cell_measurement_theta_min       1.9 
_cell_measurement_theta_max       23.3 
 
_exptl_crystal_description        block 
_exptl_crystal_colour             red 
_exptl_crystal_size_max           0.4 
_exptl_crystal_size_mid           0.2 
_exptl_crystal_size_min           0.1 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.410 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              724 
_exptl_absorpt_coefficient_mu     0.591 
_exptl_absorpt_correction_type    none 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       173(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   'STOE-IPDS' 
_diffrn_measurement_method        'phi-rotation' 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             11111 
_diffrn_reflns_av_R_equivalents   0.0755 
_diffrn_reflns_av_sigmaI/netI     0.0814 
_diffrn_reflns_limit_h_min        -12 
_diffrn_reflns_limit_h_max        12 
_diffrn_reflns_limit_k_min        -14 
_diffrn_reflns_limit_k_max        14 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          1.91 
_diffrn_reflns_theta_max          23.25 
_reflns_number_total              4229 
_reflns_number_gt                 2908 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        'STOE-IPDS' 
_computing_cell_refinement        'STOE-IPDS' 
_computing_data_reduction         'STOE-IPDS' 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     'ZORTEP (Zsolnai, 1998)' 
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)' 
 
_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 w=1/[\s^2^(Fo^2^)+(0.1210P)^2^+0.0000P] 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          4229 
_refine_ls_number_parameters      483 
_refine_ls_number_restraints      52 
_refine_ls_R_factor_all           0.0939 
_refine_ls_R_factor_gt            0.0622 
_refine_ls_wR_factor_ref          0.1817 
_refine_ls_wR_factor_gt           0.1620 
_refine_ls_goodness_of_fit_ref    0.970 
_refine_ls_restrained_S_all       0.973 
_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_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Co1 Co 0.87449(7) 0.20462(7) 0.07762(7) 0.0294(3) Uani 1 d . . . 
N1 N 0.7392(4) 0.3573(4) 0.0002(4) 0.0302(11) Uani 1 d . . . 
N2 N 0.7940(4) 0.1778(4) 0.2097(4) 0.0308(11) Uani 1 d . . . 
N3 N 1.0250(4) 0.0713(4) 0.1641(4) 0.0315(11) Uani 1 d . . . 
N4 N 0.9982(4) 0.1552(4) 0.3943(4) 0.0351(11) Uani 1 d . . . 
N5 N 0.9338(4) 0.3017(4) 0.1309(4) 0.0289(10) Uani 1 d . . . 
H5 H 0.946(6) 0.353(6) 0.066(6) 0.035 Uiso 1 d . . . 
C1 C 0.6734(5) 0.3992(5) -0.1025(5) 0.0344(14) Uani 1 d . . . 
H1 H 0.6838 0.3457 -0.1387 0.041 Uiso 1 calc R . . 
C2 C 0.5910(5) 0.5190(6) -0.1560(5) 0.0399(15) Uani 1 d . . . 
H2 H 0.5465 0.5480 -0.2291 0.048 Uiso 1 calc R . . 
C3 C 0.5741(5) 0.5958(5) -0.1023(5) 0.0392(15) Uani 1 d . . . 
H3 H 0.5157 0.6775 -0.1369 0.047 Uiso 1 calc R . . 
C4 C 0.6431(5) 0.5528(5) 0.0030(5) 0.0348(14) Uani 1 d . . . 
H4 H 0.6336 0.6051 0.0405 0.042 Uiso 1 calc R . . 
C5 C 0.7258(5) 0.4331(5) 0.0526(5) 0.0301(13) Uani 1 d . . . 
C6 C 0.8125(5) 0.3703(5) 0.1637(5) 0.0309(13) Uani 1 d . . . 
C7 C 0.7671(5) 0.2708(5) 0.2414(5) 0.0320(13) Uani 1 d . . . 
C8 C 0.7024(5) 0.2728(5) 0.3297(5) 0.0353(14) Uani 1 d . . . 
H8 H 0.6787 0.3417 0.3477 0.042 Uiso 1 calc R . . 
C9 C 0.6720(5) 0.1718(6) 0.3928(5) 0.0386(14) Uani 1 d . . . 
H9 H 0.6264 0.1709 0.4545 0.046 Uiso 1 calc R . . 
C10 C 0.7081(5) 0.0735(6) 0.3656(5) 0.0398(15) Uani 1 d . . . 
H10 H 0.6923 0.0020 0.4112 0.048 Uiso 1 calc R . . 
C11 C 0.7670(5) 0.0787(5) 0.2725(5) 0.0322(13) Uani 1 d . . . 
H11 H 0.7891 0.0117 0.2520 0.039 Uiso 1 calc R . . 
C12 C 0.8194(5) 0.4590(5) 0.2108(6) 0.0397(14) Uani 1 d . . . 
H12A H 0.8694 0.5053 0.1668 0.060 Uiso 1 calc R . . 
H12B H 0.8589 0.4138 0.2900 0.060 Uiso 1 calc R . . 
H12C H 0.7344 0.5154 0.2062 0.060 Uiso 1 calc R . . 
C13 C 1.0601(5) -0.0429(5) 0.1690(5) 0.0328(13) Uani 1 d . . . 
H13 H 1.0079 -0.0611 0.1273 0.039 Uiso 1 calc R . . 
C14 C 1.1699(5) -0.1331(5) 0.2333(5) 0.0373(14) Uani 1 d . . . 
H14 H 1.1938 -0.2129 0.2359 0.045 Uiso 1 calc R . . 
C15 C 1.2459(5) -0.1061(5) 0.2947(5) 0.0377(14) Uani 1 d . . . 
H15 H 1.3218 -0.1678 0.3401 0.045 Uiso 1 calc R . . 
C16 C 1.2110(5) 0.0092(5) 0.2892(5) 0.0353(13) Uani 1 d . . . 
H16 H 1.2624 0.0288 0.3301 0.042 Uiso 1 calc R . . 
C17 C 1.0992(5) 0.0978(5) 0.2229(5) 0.0315(13) Uani 1 d . . . 
C18 C 1.0593(5) 0.2289(5) 0.2095(5) 0.0309(13) Uani 1 d . . . 
C19 C 1.0535(5) 0.2292(5) 0.3260(5) 0.0350(14) Uani 1 d . . . 
C20 C 1.1045(6) 0.2956(6) 0.3623(6) 0.0437(15) Uani 1 d . . . 
H20 H 1.1465 0.3443 0.3136 0.052 Uiso 1 calc R . . 
C21 C 1.0931(6) 0.2895(7) 0.4701(6) 0.0527(18) Uani 1 d . . . 
H21 H 1.1260 0.3348 0.4966 0.063 Uiso 1 calc R . . 
C22 C 1.0331(6) 0.2162(6) 0.5386(6) 0.0495(17) Uani 1 d . . . 
H22 H 1.0224 0.2110 0.6129 0.059 Uiso 1 calc R . . 
C23 C 0.9889(6) 0.1508(6) 0.4964(5) 0.0418(15) Uani 1 d . . . 
H23 H 0.9493 0.0992 0.5445 0.050 Uiso 1 calc R . . 
C24 C 1.1552(5) 0.2829(5) 0.1472(5) 0.0372(14) Uani 1 d . . . 
H24A H 1.2374 0.2395 0.1948 0.056 Uiso 1 calc R . . 
H24B H 1.1270 0.3698 0.1317 0.056 Uiso 1 calc R . . 
H24C H 1.1620 0.2737 0.0758 0.056 Uiso 1 calc R . . 
O1 O 0.9558(3) 0.2299(3) -0.0547(3) 0.0331(9) Uani 1 d . . . 
O2 O 0.9654(4) 0.4141(4) -0.0904(4) 0.0406(10) Uani 1 d . . . 
C25 C 0.9802(5) 0.3263(5) -0.1135(5) 0.0331(13) Uani 1 d . . . 
C26 C 1.0318(7) 0.3252(7) -0.2197(6) 0.0539(18) Uani 1 d . . . 
H26A H 1.0336 0.4061 -0.2670 0.081 Uiso 1 calc R . . 
H26B H 0.9783 0.3047 -0.2612 0.081 Uiso 1 calc R . . 
H26C H 1.1172 0.2642 -0.2003 0.081 Uiso 1 calc R . . 
O3 O 0.8173(3) 0.1008(3) 0.0352(3) 0.0327(9) Uani 1 d . . . 
O4 O 0.6086(4) 0.1791(4) 0.0293(4) 0.0420(10) Uani 1 d . . . 
C27 C 0.7046(5) 0.1005(5) 0.0226(5) 0.0340(13) Uani 1 d . . . 
C28 C 0.6979(6) -0.0037(6) 0.0017(6) 0.0426(15) Uani 1 d . . . 
H28A H 0.6649 -0.0537 0.0644 0.064 Uiso 1 calc R . . 
H28B H 0.7821 -0.0536 -0.0041 0.064 Uiso 1 calc R . . 
H28C H 0.6422 0.0275 -0.0691 0.064 Uiso 1 calc R . . 
O5 O 0.4101(4) 0.0962(5) 0.4095(4) 0.0566(13) Uani 1 d D . . 
H5A H 0.470(6) 0.052(6) 0.468(5) 0.068 Uiso 1 d D . . 
H5B H 0.434(7) 0.105(7) 0.343(4) 0.068 Uiso 1 d D . . 
O6 O 0.4696(4) 0.0797(5) 0.2030(4) 0.0580(13) Uani 1 d D . . 
H6A H 0.504(7) 0.116(6) 0.146(5) 0.070 Uiso 1 d D . . 
H6B H 0.520(7) 0.003(4) 0.232(7) 0.070 Uiso 1 d D . . 
O7 O 0.4325(5) 0.2840(5) -0.1744(5) 0.0692(16) Uani 1 d D . . 
H7A H 0.470(8) 0.240(7) -0.103(4) 0.083 Uiso 1 d D . . 
H7B H 0.478(8) 0.320(8) -0.222(7) 0.083 Uiso 1 d D . . 
O8 O 0.6504(6) -0.1547(6) 0.2747(5) 0.0743(16) Uani 1 d D . . 
H8A H 0.625(9) -0.175(8) 0.342(4) 0.089 Uiso 1 d D . . 
H8B H 0.629(9) -0.195(8) 0.242(8) 0.089 Uiso 1 d D . . 
C29 C 0.3817(13) 0.3614(13) 0.4770(11) 0.052(3) Uani 0.50 d PDU A 1 
C30 C 0.2978(14) 0.4541(15) 0.5252(16) 0.065(4) Uani 0.50 d PDU A 1 
H30A H 0.2391 0.4204 0.5696 0.098 Uiso 0.50 calc PR A 1 
H30B H 0.2506 0.5323 0.4622 0.098 Uiso 0.50 calc PR A 1 
H30C H 0.3521 0.4667 0.5736 0.098 Uiso 0.50 calc PR A 1 
O9 O 0.3851(7) 0.2551(7) 0.5079(6) 0.0304(17) Uani 0.50 d PDU A 1 
O10 O 0.4554(18) 0.3979(15) 0.417(2) 0.091(6) Uani 0.50 d PDU A 1 
C29' C 0.4055(12) 0.5344(12) 0.3989(12) 0.053(3) Uani 0.50 d PDU B 2 
C30' C 0.2890(14) 0.5463(16) 0.4642(15) 0.075(6) Uani 0.50 d PDU B 2 
H30D H 0.2407 0.6329 0.4444 0.112 Uiso 0.50 calc PR B 2 
H30E H 0.3177 0.5038 0.5459 0.112 Uiso 0.50 calc PR B 2 
H30F H 0.2357 0.5098 0.4431 0.112 Uiso 0.50 calc PR B 2 
O9' O 0.4236(7) 0.6251(6) 0.3288(5) 0.0333(19) Uani 0.50 d PDU B 2 
O10' O 0.4843(13) 0.4281(12) 0.4318(17) 0.063(4) Uani 0.50 d PDU B 2 
 
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 0.0297(4) 0.0335(4) 0.0305(5) -0.0153(3) 0.0097(3) -0.0156(3) 
N1 0.029(2) 0.041(3) 0.026(3) -0.015(2) 0.009(2) -0.018(2) 
N2 0.026(2) 0.038(3) 0.030(3) -0.013(2) 0.0060(19) -0.015(2) 
N3 0.032(2) 0.038(3) 0.031(3) -0.018(2) 0.013(2) -0.017(2) 
N4 0.036(3) 0.038(3) 0.035(3) -0.017(2) 0.008(2) -0.017(2) 
N5 0.025(2) 0.037(3) 0.025(3) -0.012(2) 0.0047(19) -0.012(2) 
C1 0.031(3) 0.043(3) 0.030(3) -0.016(3) 0.006(2) -0.014(3) 
C2 0.034(3) 0.045(3) 0.038(4) -0.012(3) 0.005(3) -0.018(3) 
C3 0.031(3) 0.038(3) 0.045(4) -0.014(3) 0.007(3) -0.012(2) 
C4 0.034(3) 0.036(3) 0.039(4) -0.016(3) 0.011(3) -0.017(3) 
C5 0.029(3) 0.036(3) 0.033(3) -0.018(3) 0.012(2) -0.017(2) 
C6 0.027(3) 0.038(3) 0.037(3) -0.021(3) 0.014(2) -0.017(2) 
C7 0.022(3) 0.042(3) 0.033(3) -0.018(3) 0.003(2) -0.010(2) 
C8 0.030(3) 0.047(3) 0.033(3) -0.020(3) 0.005(2) -0.014(3) 
C9 0.034(3) 0.056(4) 0.032(3) -0.018(3) 0.010(2) -0.023(3) 
C10 0.034(3) 0.051(4) 0.033(3) -0.009(3) 0.009(3) -0.024(3) 
C11 0.031(3) 0.032(3) 0.032(3) -0.009(3) 0.004(2) -0.015(2) 
C12 0.037(3) 0.045(3) 0.044(4) -0.024(3) 0.012(3) -0.017(3) 
C13 0.040(3) 0.034(3) 0.029(3) -0.015(2) 0.013(2) -0.018(3) 
C14 0.038(3) 0.035(3) 0.039(3) -0.015(3) 0.012(3) -0.015(3) 
C15 0.036(3) 0.036(3) 0.035(3) -0.011(3) 0.006(3) -0.010(3) 
C16 0.033(3) 0.042(3) 0.034(3) -0.017(3) 0.008(2) -0.016(3) 
C17 0.029(3) 0.043(3) 0.032(3) -0.019(3) 0.016(2) -0.020(3) 
C18 0.028(3) 0.032(3) 0.035(3) -0.012(2) 0.007(2) -0.015(2) 
C19 0.026(3) 0.041(3) 0.040(4) -0.021(3) 0.003(2) -0.010(2) 
C20 0.039(3) 0.055(4) 0.048(4) -0.027(3) 0.006(3) -0.021(3) 
C21 0.047(4) 0.063(4) 0.057(5) -0.037(4) 0.000(3) -0.015(3) 
C22 0.047(4) 0.059(4) 0.036(4) -0.022(3) 0.004(3) -0.008(3) 
C23 0.047(3) 0.048(4) 0.033(4) -0.019(3) 0.012(3) -0.019(3) 
C24 0.028(3) 0.044(3) 0.043(4) -0.017(3) 0.009(3) -0.017(2) 
O1 0.037(2) 0.033(2) 0.033(2) -0.0163(18) 0.0102(17) -0.0148(17) 
O2 0.051(2) 0.041(2) 0.041(2) -0.021(2) 0.0184(19) -0.0250(19) 
C25 0.030(3) 0.038(3) 0.034(3) -0.015(3) 0.011(2) -0.015(2) 
C26 0.079(5) 0.060(4) 0.044(4) -0.029(3) 0.029(4) -0.043(4) 
O3 0.034(2) 0.037(2) 0.035(2) -0.0189(18) 0.0082(17) -0.0179(17) 
O4 0.035(2) 0.047(2) 0.050(3) -0.022(2) 0.0123(19) -0.019(2) 
C27 0.039(3) 0.038(3) 0.029(3) -0.011(3) 0.008(2) -0.022(3) 
C28 0.044(3) 0.048(4) 0.048(4) -0.023(3) 0.016(3) -0.028(3) 
O5 0.041(2) 0.074(3) 0.056(3) -0.023(3) 0.010(2) -0.026(2) 
O6 0.047(3) 0.070(3) 0.060(3) -0.025(3) 0.019(2) -0.028(2) 
O7 0.062(3) 0.067(4) 0.065(4) -0.032(3) -0.004(3) -0.002(3) 
O8 0.093(4) 0.076(4) 0.061(4) -0.030(3) 0.019(3) -0.037(3) 
C29 0.053(8) 0.076(8) 0.036(8) -0.028(7) 0.018(6) -0.027(7) 
C30 0.052(8) 0.073(10) 0.073(11) -0.049(10) -0.004(7) -0.004(8) 
O9 0.047(4) 0.044(4) 0.026(4) -0.025(3) 0.023(3) -0.035(4) 
O10 0.125(12) 0.053(8) 0.097(10) -0.026(7) 0.069(9) -0.043(6) 
C29' 0.048(7) 0.057(7) 0.056(9) -0.035(6) 0.002(6) -0.005(6) 
C30' 0.058(9) 0.064(10) 0.077(12) -0.012(9) 0.026(8) -0.013(7) 
O9' 0.061(5) 0.011(3) 0.004(3) 0.001(3) 0.004(3) 0.010(3) 
O10' 0.062(7) 0.040(6) 0.082(8) -0.018(6) 0.029(6) -0.023(5) 
 
_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 N2 1.904(5) . ? 
Co1 N1 1.912(5) . ? 
Co1 O1 1.912(4) . ? 
Co1 O3 1.913(4) . ? 
Co1 N3 1.916(5) . ? 
Co1 N5 1.932(5) . ? 
N1 C1 1.347(7) . ? 
N1 C5 1.359(7) . ? 
N2 C11 1.345(7) . ? 
N2 C7 1.347(7) . ? 
N3 C17 1.351(8) . ? 
N3 C13 1.353(7) . ? 
N4 C23 1.310(8) . ? 
N4 C19 1.347(8) . ? 
N5 C6 1.527(7) . ? 
N5 C18 1.531(7) . ? 
C1 C2 1.383(8) . ? 
C2 C3 1.378(9) . ? 
C3 C4 1.389(9) . ? 
C4 C5 1.380(8) . ? 
C5 C6 1.512(8) . ? 
C6 C12 1.508(8) . ? 
C6 C7 1.526(8) . ? 
C7 C8 1.362(8) . ? 
C8 C9 1.387(9) . ? 
C9 C10 1.367(9) . ? 
C10 C11 1.367(8) . ? 
C13 C14 1.373(8) . ? 
C14 C15 1.394(9) . ? 
C15 C16 1.363(9) . ? 
C16 C17 1.389(8) . ? 
C17 C18 1.519(8) . ? 
C18 C19 1.515(8) . ? 
C18 C24 1.544(8) . ? 
C19 C20 1.392(9) . ? 
C20 C21 1.379(10) . ? 
C21 C22 1.381(11) . ? 
C22 C23 1.382(10) . ? 
O1 C25 1.291(7) . ? 
O2 C25 1.231(7) . ? 
C25 C26 1.498(9) . ? 
O3 C27 1.302(7) . ? 
O4 C27 1.242(7) . ? 
C27 C28 1.486(9) . ? 
C29 O10 1.222(17) . ? 
C29 O9 1.243(14) . ? 
C29 C30 1.588(16) . ? 
C29' O9' 1.243(15) . ? 
C29' O10' 1.250(16) . ? 
C29' C30' 1.567(16) . ? 
 
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 
N2 Co1 N1 89.44(19) . . ? 
N2 Co1 O1 179.45(18) . . ? 
N1 Co1 O1 91.01(18) . . ? 
N2 Co1 O3 93.62(19) . . ? 
N1 Co1 O3 100.19(18) . . ? 
O1 Co1 O3 85.99(17) . . ? 
N2 Co1 N3 90.37(19) . . ? 
N1 Co1 N3 168.1(2) . . ? 
O1 Co1 N3 89.26(18) . . ? 
O3 Co1 N3 91.71(19) . . ? 
N2 Co1 N5 83.4(2) . . ? 
N1 Co1 N5 82.22(19) . . ? 
O1 Co1 N5 97.02(19) . . ? 
O3 Co1 N5 176.14(19) . . ? 
N3 Co1 N5 85.9(2) . . ? 
C1 N1 C5 120.0(5) . . ? 
C1 N1 Co1 127.4(4) . . ? 
C5 N1 Co1 111.9(3) . . ? 
C11 N2 C7 119.6(5) . . ? 
C11 N2 Co1 127.8(4) . . ? 
C7 N2 Co1 112.6(4) . . ? 
C17 N3 C13 119.7(5) . . ? 
C17 N3 Co1 115.3(4) . . ? 
C13 N3 Co1 125.0(4) . . ? 
C23 N4 C19 117.6(5) . . ? 
C6 N5 C18 124.4(5) . . ? 
C6 N5 Co1 99.8(3) . . ? 
C18 N5 Co1 113.4(3) . . ? 
N1 C1 C2 121.1(6) . . ? 
C3 C2 C1 119.3(6) . . ? 
C2 C3 C4 119.4(5) . . ? 
C5 C4 C3 119.3(5) . . ? 
N1 C5 C4 120.8(5) . . ? 
N1 C5 C6 111.7(4) . . ? 
C4 C5 C6 127.5(5) . . ? 
C12 C6 C5 112.4(5) . . ? 
C12 C6 C7 114.5(5) . . ? 
C5 C6 C7 106.1(4) . . ? 
C12 C6 N5 116.6(4) . . ? 
C5 C6 N5 101.1(4) . . ? 
C7 C6 N5 104.8(4) . . ? 
N2 C7 C8 121.7(5) . . ? 
N2 C7 C6 111.5(5) . . ? 
C8 C7 C6 126.8(5) . . ? 
C7 C8 C9 118.4(6) . . ? 
C10 C9 C8 119.6(6) . . ? 
C11 C10 C9 119.6(6) . . ? 
N2 C11 C10 120.7(6) . . ? 
N3 C13 C14 121.1(6) . . ? 
C13 C14 C15 119.2(6) . . ? 
C16 C15 C14 119.7(5) . . ? 
C15 C16 C17 119.2(6) . . ? 
N3 C17 C16 121.1(5) . . ? 
N3 C17 C18 117.7(5) . . ? 
C16 C17 C18 121.2(6) . . ? 
C19 C18 C17 108.5(5) . . ? 
C19 C18 N5 113.8(4) . . ? 
C17 C18 N5 107.6(5) . . ? 
C19 C18 C24 112.1(5) . . ? 
C17 C18 C24 108.2(4) . . ? 
N5 C18 C24 106.4(4) . . ? 
N4 C19 C20 122.2(6) . . ? 
N4 C19 C18 113.9(5) . . ? 
C20 C19 C18 123.8(6) . . ? 
C21 C20 C19 118.9(6) . . ? 
C20 C21 C22 118.7(7) . . ? 
C21 C22 C23 118.3(6) . . ? 
N4 C23 C22 124.3(6) . . ? 
C25 O1 Co1 125.8(4) . . ? 
O2 C25 O1 126.8(5) . . ? 
O2 C25 C26 119.7(5) . . ? 
O1 C25 C26 113.5(5) . . ? 
C27 O3 Co1 130.3(4) . . ? 
O4 C27 O3 123.6(5) . . ? 
O4 C27 C28 121.3(5) . . ? 
O3 C27 C28 115.0(5) . . ? 
O10 C29 O9 121.9(13) . . ? 
O10 C29 C30 113.9(14) . . ? 
O9 C29 C30 123.6(12) . . ? 
O9' C29' O10' 123.0(12) . . ? 
O9' C29' C30' 122.1(11) . . ? 
O10' C29' C30' 114.5(13) . . ? 
 
_diffrn_measured_fraction_theta_max    0.905 
_diffrn_reflns_theta_full              23.25 
_diffrn_measured_fraction_theta_full   0.905 
_refine_diff_density_max    0.934 
_refine_diff_density_min   -0.518 
_refine_diff_density_rms    0.101 


#===END