# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222

_publ_contact_author_name        'Pablo Albores'
_publ_contact_author_email       ALBORES@UNI-MAINZ.DE

_publ_section_title              
;
"Structural and magnetic characterization of a 1D
chain of [Co(II)2(mu-aqua)(mu-carboxylate)2] strung cores"
;
loop_
_publ_author_name
'Pablo Albores'
'Eva Rentschler'

# Attachment 'albores_et.al.cif'

data_pa_343_0m
_database_code_depnum_ccdc_archive 'CCDC 709651'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C232 H384 Co16 N32 O84'
_chemical_formula_weight         5908.59

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   'C 1 2/c 1'

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                   33.93(12)
_cell_length_b                   13.31(5)
_cell_length_c                   20.23(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.13(17)
_cell_angle_gamma                90.00
_cell_volume                     8199(76)
_cell_formula_units_Z            1
_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          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3104
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.8327
_exptl_absorpt_correction_T_max  0.9789

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71069
_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            92006
_diffrn_reflns_av_R_equivalents  0.1876
_diffrn_reflns_av_sigmaI/netI    0.1725
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         28.10
_reflns_number_total             9552
_reflns_number_gt                3920
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0490P)^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         9552
_refine_ls_number_parameters     453
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1552
_refine_ls_R_factor_gt           0.0542
_refine_ls_wR_factor_ref         0.1252
_refine_ls_wR_factor_gt          0.1047
_refine_ls_goodness_of_fit_ref   0.806
_refine_ls_restrained_S_all      0.806
_refine_ls_shift/su_max          0.002
_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 0.667634(17) 0.19391(4) 0.00328(3) 0.04148(17) Uani 1 1 d . . .
Co2 Co 0.588765(16) 0.03235(4) 0.01423(3) 0.03829(17) Uani 1 1 d . . .
C28 C 0.72253(13) 0.0445(3) -0.0547(2) 0.0480(11) Uani 1 1 d . . .
H28 H 0.7018 -0.0049 -0.0608 0.058 Uiso 1 1 calc R . .
O2 O 0.57694(8) 0.17407(19) 0.03996(15) 0.0479(8) Uani 1 1 d . . .
O3 O 0.64817(9) 0.0046(2) 0.10337(16) 0.0564(8) Uani 1 1 d . . .
O4 O 0.61764(9) 0.0843(2) -0.05625(15) 0.0412(7) Uani 1 1 d D . .
N1 N 0.71665(10) 0.3111(2) 0.03883(18) 0.0428(9) Uani 1 1 d . . .
O5 O 0.69901(9) 0.1094(2) 0.09657(16) 0.0570(8) Uani 1 1 d . . .
N4 N 0.71928(10) 0.1338(2) -0.02593(18) 0.0411(8) Uani 1 1 d . . .
N2 N 0.51852(10) 0.0412(2) -0.06825(18) 0.0415(8) Uani 1 1 d . . .
O7 O 0.58039(9) 0.2062(2) -0.16672(15) 0.0524(8) Uani 1 1 d . . .
O8 O 0.64686(10) 0.2724(2) -0.09607(17) 0.0558(8) Uani 1 1 d . . .
O9 O 0.63592(10) -0.0988(2) -0.07765(19) 0.0688(10) Uani 1 1 d . . .
N3 N 0.55403(10) -0.0182(2) 0.07695(18) 0.0378(8) Uani 1 1 d . . .
O10 O 0.58964(10) -0.1121(2) -0.02416(19) 0.0651(9) Uani 1 1 d . . .
O11 O 0.62827(9) 0.27880(19) 0.03631(17) 0.0586(9) Uani 1 1 d . . .
C1 C 0.61060(15) 0.2713(3) -0.1541(3) 0.0440(11) Uani 1 1 d . . .
C2 C 0.74950(12) 0.2989(3) 0.0186(2) 0.0350(9) Uani 1 1 d . . .
C3 C 0.71430(13) 0.4015(3) 0.0677(2) 0.0505(12) Uani 1 1 d . . .
H3 H 0.6923 0.4133 0.0825 0.061 Uiso 1 1 calc R . .
C4 C 0.74451(13) 0.4771(3) 0.0754(2) 0.0521(12) Uani 1 1 d . . .
H4 H 0.7426 0.5399 0.0940 0.063 Uiso 1 1 calc R . .
C5 C 0.59269(13) 0.2601(3) 0.0412(2) 0.0421(11) Uani 1 1 d . A .
C6 C 0.48996(12) 0.0158(3) -0.0398(2) 0.0329(9) Uani 1 1 d . . .
C7 C 0.56529(16) 0.3517(3) 0.0449(3) 0.0601(13) Uani 1 1 d . . .
C8 C 0.50049(14) 0.0712(4) -0.1396(2) 0.0637(14) Uani 1 1 d . . .
H8 H 0.5189 0.0896 -0.1607 0.076 Uiso 1 1 calc R . .
C9 C 0.72547(14) -0.0262(4) 0.1845(3) 0.0673(14) Uani 1 1 d . . .
C10 C 0.60272(15) 0.3535(3) -0.2134(3) 0.0575(13) Uani 1 1 d . . .
C11 C 0.61532(15) -0.1502(3) -0.0481(3) 0.0613(13) Uani 1 1 d . . .
C12 C 0.68772(13) 0.0351(3) 0.1233(2) 0.0486(11) Uani 1 1 d . . .
C13 C 0.57102(13) -0.0478(3) 0.1478(2) 0.0539(12) Uani 1 1 d . . .
H13 H 0.6014 -0.0500 0.1750 0.065 Uiso 1 1 calc R . .
C14 C 0.45549(15) 0.0753(4) -0.1819(3) 0.0711(15) Uani 1 1 d . . .
H14 H 0.4433 0.0954 -0.2309 0.085 Uiso 1 1 calc R . .
C15 C 0.62133(19) -0.2663(3) -0.0414(3) 0.0830(17) Uani 1 1 d . . .
C16 C 0.6265(3) -0.2991(4) 0.0374(4) 0.189(4) Uani 1 1 d . . .
H16A H 0.6529 -0.2706 0.0747 0.283 Uiso 1 1 calc R . .
H16B H 0.6281 -0.3711 0.0412 0.283 Uiso 1 1 calc R . .
H16C H 0.6017 -0.2757 0.0440 0.283 Uiso 1 1 calc R . .
C17 C 0.6285(2) 0.4475(4) -0.1749(3) 0.129(3) Uani 1 1 d . . .
H17A H 0.6589 0.4305 -0.1472 0.193 Uiso 1 1 calc R . .
H17B H 0.6173 0.4735 -0.1424 0.193 Uiso 1 1 calc R . .
H17C H 0.6256 0.4974 -0.2111 0.193 Uiso 1 1 calc R . .
C18 C 0.70746(16) -0.1010(4) 0.2233(3) 0.0843(17) Uani 1 1 d . . .
H18A H 0.6877 -0.1473 0.1877 0.126 Uiso 1 1 calc R . .
H18B H 0.6921 -0.0646 0.2458 0.126 Uiso 1 1 calc R . .
H18C H 0.7314 -0.1374 0.2604 0.126 Uiso 1 1 calc R . .
C19 C 0.66303(18) -0.2993(4) -0.0512(4) 0.116(2) Uani 1 1 d . . .
H19A H 0.6889 -0.2723 -0.0117 0.173 Uiso 1 1 calc R . .
H19B H 0.6607 -0.2743 -0.0973 0.173 Uiso 1 1 calc R . .
H19C H 0.6648 -0.3713 -0.0507 0.173 Uiso 1 1 calc R . .
C20 C 0.75800(15) 0.0458(4) 0.2419(3) 0.106(2) Uani 1 1 d . . .
H20A H 0.7697 0.0913 0.2182 0.159 Uiso 1 1 calc R . .
H20B H 0.7815 0.0078 0.2787 0.159 Uiso 1 1 calc R . .
H20C H 0.7431 0.0832 0.2648 0.159 Uiso 1 1 calc R . .
C21 C 0.6253(2) 0.3179(4) -0.2623(3) 0.131(3) Uani 1 1 d . . .
H21A H 0.6560 0.3073 -0.2318 0.196 Uiso 1 1 calc R . .
H21B H 0.6216 0.3684 -0.2985 0.196 Uiso 1 1 calc R . .
H21C H 0.6120 0.2563 -0.2866 0.196 Uiso 1 1 calc R . .
C22 C 0.57953(19) -0.3084(4) -0.1042(5) 0.173(4) Uani 1 1 d . . .
H22A H 0.5812 -0.3804 -0.1045 0.260 Uiso 1 1 calc R . .
H22B H 0.5767 -0.2824 -0.1503 0.260 Uiso 1 1 calc R . .
H22C H 0.5544 -0.2887 -0.0971 0.260 Uiso 1 1 calc R . .
C24 C 0.74866(18) -0.0830(5) 0.1438(3) 0.123(2) Uani 1 1 d . . .
H24A H 0.7283 -0.1289 0.1087 0.184 Uiso 1 1 calc R . .
H24B H 0.7734 -0.1197 0.1789 0.184 Uiso 1 1 calc R . .
H24C H 0.7585 -0.0354 0.1187 0.184 Uiso 1 1 calc R . .
C26 C 0.55522(19) 0.3728(6) -0.2597(4) 0.197(5) Uani 1 1 d . . .
H26A H 0.5518 0.4240 -0.2952 0.295 Uiso 1 1 calc R . .
H26B H 0.5419 0.3948 -0.2289 0.295 Uiso 1 1 calc R . .
H26C H 0.5412 0.3121 -0.2846 0.295 Uiso 1 1 calc R . .
O1M O 0.66098(18) -0.1067(4) -0.1958(3) 0.166(2) Uani 1 1 d . . .
H1M H 0.6404 -0.0823 -0.1903 0.249 Uiso 1 1 calc R . .
C1M C 0.6454(2) -0.1772(5) -0.2509(3) 0.127(3) Uani 1 1 d . . .
H1M1 H 0.6628 -0.1763 -0.2775 0.190 Uiso 1 1 calc R . .
H1M2 H 0.6154 -0.1622 -0.2839 0.190 Uiso 1 1 calc R . .
H1M3 H 0.6470 -0.2426 -0.2298 0.190 Uiso 1 1 calc R . .
C23A C 0.5923(10) 0.4429(17) 0.067(2) 0.146(15) Uani 0.51(3) 1 d P A 1
H23A H 0.5748 0.4981 0.0701 0.219 Uiso 0.51(3) 1 calc PR A 1
H23B H 0.6032 0.4580 0.0321 0.219 Uiso 0.51(3) 1 calc PR A 1
H23C H 0.6165 0.4325 0.1149 0.219 Uiso 0.51(3) 1 calc PR A 1
C27A C 0.5475(8) 0.3265(14) 0.1043(12) 0.113(8) Uani 0.51(3) 1 d P A 1
H27A H 0.5295 0.2673 0.0894 0.169 Uiso 0.51(3) 1 calc PR A 1
H27B H 0.5304 0.3819 0.1078 0.169 Uiso 0.51(3) 1 calc PR A 1
H27C H 0.5719 0.3151 0.1514 0.169 Uiso 0.51(3) 1 calc PR A 1
C29A C 0.5267(10) 0.3597(19) -0.0303(10) 0.123(10) Uani 0.51(3) 1 d P A 1
H29A H 0.5104 0.2979 -0.0417 0.184 Uiso 0.51(3) 1 calc PR A 1
H29B H 0.5372 0.3724 -0.0665 0.184 Uiso 0.51(3) 1 calc PR A 1
H29C H 0.5080 0.4139 -0.0304 0.184 Uiso 0.51(3) 1 calc PR A 1
C23B C 0.5922(10) 0.425(2) 0.1048(13) 0.103(8) Uani 0.49(3) 1 d P A 2
H23D H 0.6176 0.4446 0.0986 0.155 Uiso 0.49(3) 1 calc PR A 2
H23E H 0.6014 0.3932 0.1519 0.155 Uiso 0.49(3) 1 calc PR A 2
H23F H 0.5748 0.4829 0.1019 0.155 Uiso 0.49(3) 1 calc PR A 2
C27B C 0.5227(9) 0.3232(14) 0.044(3) 0.169(19) Uani 0.49(3) 1 d P A 2
H27D H 0.5073 0.2778 0.0040 0.253 Uiso 0.49(3) 1 calc PR A 2
H27E H 0.5052 0.3824 0.0379 0.253 Uiso 0.49(3) 1 calc PR A 2
H27F H 0.5280 0.2910 0.0896 0.253 Uiso 0.49(3) 1 calc PR A 2
C29B C 0.5528(8) 0.4102(16) -0.0333(9) 0.088(6) Uani 0.49(3) 1 d P A 2
H29D H 0.5791 0.4353 -0.0341 0.132 Uiso 0.49(3) 1 calc PR A 2
H29E H 0.5334 0.4652 -0.0381 0.132 Uiso 0.49(3) 1 calc PR A 2
H29F H 0.5385 0.3642 -0.0735 0.132 Uiso 0.49(3) 1 calc PR A 2
O1WA O 0.5293(8) -0.0859(18) -0.2111(15) 0.198(10) Uani 0.25 1 d P B 1
O1WB O 0.4962(14) -0.1566(16) -0.2287(16) 0.198(10) Uani 0.25 1 d P C 2
H4WB H 0.627(3) 0.034(4) -0.071(5) 0.238 Uiso 1 1 d D . .
H4WA H 0.607(3) 0.113(6) -0.098(2) 0.238 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 0.0372(3) 0.0383(3) 0.0586(4) -0.0071(3) 0.0300(3) -0.0082(3)
Co2 0.0325(3) 0.0390(3) 0.0513(4) 0.0021(3) 0.0258(3) -0.0024(3)
C28 0.050(3) 0.037(3) 0.066(3) -0.007(2) 0.032(3) -0.011(2)
O2 0.0456(18) 0.0365(17) 0.077(2) -0.0032(15) 0.0404(17) -0.0049(14)
O3 0.0350(18) 0.065(2) 0.068(2) 0.0184(16) 0.0223(17) -0.0005(15)
O4 0.0417(18) 0.0391(17) 0.0526(19) -0.0072(14) 0.0297(15) -0.0116(13)
N1 0.038(2) 0.039(2) 0.059(2) -0.0111(18) 0.0282(19) -0.0049(17)
O5 0.0404(18) 0.067(2) 0.064(2) 0.0059(17) 0.0240(17) -0.0143(15)
N4 0.039(2) 0.0295(19) 0.060(2) -0.0059(17) 0.0274(19) -0.0063(16)
N2 0.036(2) 0.049(2) 0.045(2) 0.0072(18) 0.0218(18) -0.0060(17)
O7 0.0512(19) 0.0533(19) 0.0519(19) -0.0012(15) 0.0220(16) -0.0184(16)
O8 0.0447(19) 0.0513(19) 0.067(2) 0.0059(17) 0.0204(18) -0.0120(16)
O9 0.088(2) 0.0372(17) 0.121(3) -0.0151(18) 0.082(2) -0.0157(16)
N3 0.027(2) 0.042(2) 0.044(2) 0.0065(17) 0.0159(18) 0.0029(16)
O10 0.079(2) 0.0383(18) 0.114(3) -0.0067(18) 0.074(2) -0.0108(16)
O11 0.0488(19) 0.0462(18) 0.100(3) -0.0190(16) 0.0500(19) -0.0120(14)
C1 0.056(3) 0.037(3) 0.056(3) -0.004(2) 0.041(3) -0.001(2)
C2 0.033(2) 0.035(2) 0.038(3) 0.0026(19) 0.016(2) -0.001(2)
C3 0.043(3) 0.050(3) 0.069(3) -0.015(2) 0.034(3) -0.006(2)
C4 0.050(3) 0.041(3) 0.077(3) -0.018(2) 0.039(3) -0.006(2)
C5 0.040(3) 0.044(3) 0.051(3) -0.006(2) 0.028(2) 0.000(2)
C6 0.036(2) 0.027(2) 0.044(2) -0.0027(19) 0.024(2) -0.0046(18)
C7 0.056(3) 0.046(3) 0.092(4) -0.006(3) 0.044(3) 0.003(3)
C8 0.040(3) 0.105(4) 0.048(3) 0.014(3) 0.020(3) -0.014(3)
C9 0.030(3) 0.095(4) 0.068(4) 0.020(3) 0.014(3) 0.003(3)
C10 0.070(3) 0.046(3) 0.065(3) 0.008(3) 0.038(3) -0.004(3)
C11 0.068(3) 0.040(3) 0.091(4) -0.009(3) 0.048(3) -0.011(2)
C12 0.033(3) 0.062(3) 0.057(3) 0.004(3) 0.024(2) 0.004(2)
C13 0.026(2) 0.080(3) 0.050(3) 0.014(3) 0.012(2) -0.003(2)
C14 0.049(3) 0.119(4) 0.049(3) 0.029(3) 0.024(3) -0.008(3)
C15 0.110(5) 0.035(3) 0.134(5) -0.002(3) 0.081(4) -0.002(3)
C16 0.374(13) 0.060(4) 0.216(9) 0.048(5) 0.207(9) 0.027(6)
C17 0.197(7) 0.046(4) 0.133(6) 0.014(4) 0.064(6) -0.014(4)
C18 0.064(4) 0.084(4) 0.090(4) 0.030(3) 0.021(3) 0.006(3)
C19 0.119(5) 0.052(3) 0.208(7) 0.013(4) 0.101(5) 0.028(3)
C20 0.050(3) 0.161(6) 0.082(4) 0.029(4) 0.007(3) -0.037(4)
C21 0.217(8) 0.112(5) 0.123(6) 0.031(4) 0.130(6) 0.014(5)
C22 0.093(5) 0.070(4) 0.322(11) -0.091(6) 0.060(6) -0.037(4)
C24 0.094(5) 0.152(6) 0.141(6) 0.047(5) 0.069(5) 0.071(4)
C26 0.067(5) 0.216(9) 0.267(10) 0.199(8) 0.037(6) 0.023(5)
O1M 0.245(6) 0.152(4) 0.159(5) -0.078(4) 0.143(5) -0.107(4)
C1M 0.180(7) 0.099(5) 0.095(5) -0.029(4) 0.056(5) -0.036(5)
C23A 0.146(19) 0.056(11) 0.30(5) -0.089(19) 0.16(3) -0.019(11)
C27A 0.143(18) 0.094(10) 0.167(17) 0.030(12) 0.128(14) 0.073(12)
C29A 0.15(2) 0.097(15) 0.118(14) 0.005(12) 0.052(15) 0.062(15)
C23B 0.108(16) 0.112(15) 0.105(14) -0.048(11) 0.061(12) 0.013(12)
C27B 0.11(2) 0.075(10) 0.40(6) 0.07(2) 0.19(3) 0.036(12)
C29B 0.099(13) 0.061(11) 0.091(11) 0.010(9) 0.030(10) 0.038(9)
O1WA 0.21(2) 0.155(19) 0.17(2) -0.026(16) 0.027(18) 0.008(14)
O1WB 0.21(2) 0.155(19) 0.17(2) -0.026(16) 0.027(18) 0.008(14)

_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 2.047(7) . ?
Co1 O11 2.072(5) . ?
Co1 O8 2.093(8) . ?
Co1 O4 2.157(6) . ?
Co1 N1 2.159(7) . ?
Co1 N4 2.229(7) . ?
Co2 O2 2.042(7) . ?
Co2 O3 2.061(8) . ?
Co2 O10 2.078(7) . ?
Co2 O4 2.168(6) . ?
Co2 N3 2.184(6) . ?
Co2 N2 2.231(9) . ?
C28 N4 1.349(6) . ?
C28 C4 1.387(6) 7_655 ?
O2 C5 1.258(6) . ?
O3 C12 1.285(6) . ?
N1 C3 1.355(6) . ?
N1 C2 1.355(6) . ?
O5 C12 1.265(6) . ?
N4 C2 1.344(6) 7_655 ?
N2 C8 1.356(7) . ?
N2 C6 1.369(6) . ?
O7 C1 1.279(6) . ?
O8 C1 1.272(6) . ?
O9 C11 1.297(6) . ?
N3 C6 1.343(7) 5_655 ?
N3 C13 1.346(7) . ?
O10 C11 1.274(6) . ?
O11 C5 1.278(6) . ?
C1 C10 1.558(7) . ?
C2 N4 1.344(6) 7_655 ?
C2 C2 1.512(8) 7_655 ?
C3 C4 1.394(6) . ?
C4 C28 1.387(6) 7_655 ?
C5 C7 1.554(7) . ?
C6 N3 1.343(7) 5_655 ?
C6 C6 1.507(9) 5_655 ?
C7 C23A 1.47(3) . ?
C7 C27B 1.487(17) . ?
C7 C23B 1.51(3) . ?
C7 C29A 1.512(19) . ?
C7 C27A 1.601(17) . ?
C7 C29B 1.64(2) . ?
C8 C14 1.384(7) . ?
C9 C20 1.534(8) . ?
C9 C18 1.549(7) . ?
C9 C24 1.562(8) . ?
C9 C12 1.563(7) . ?
C10 C26 1.487(8) . ?
C10 C17 1.528(8) . ?
C10 C21 1.566(8) . ?
C11 C15 1.555(8) . ?
C13 C14 1.403(6) 5_655 ?
C14 C13 1.403(6) 5_655 ?
C15 C22 1.534(9) . ?
C15 C19 1.576(8) . ?
C15 C16 1.586(10) . ?
O1M C1M 1.372(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Co1 O11 98.6(3) . . ?
O5 Co1 O8 167.99(12) . . ?
O11 Co1 O8 92.6(3) . . ?
O5 Co1 O4 96.0(3) . . ?
O11 Co1 O4 95.1(3) . . ?
O8 Co1 O4 87.2(3) . . ?
O5 Co1 N1 94.5(3) . . ?
O11 Co1 N1 90.6(3) . . ?
O8 Co1 N1 81.0(3) . . ?
O4 Co1 N1 167.17(13) . . ?
O5 Co1 N4 84.1(3) . . ?
O11 Co1 N4 167.04(11) . . ?
O8 Co1 N4 84.0(2) . . ?
O4 Co1 N4 97.2(3) . . ?
N1 Co1 N4 76.5(3) . . ?
O2 Co2 O3 99.72(18) . . ?
O2 Co2 O10 170.36(13) . . ?
O3 Co2 O10 89.5(2) . . ?
O2 Co2 O4 94.0(2) . . ?
O3 Co2 O4 94.7(3) . . ?
O10 Co2 O4 87.9(2) . . ?
O2 Co2 N3 85.4(2) . . ?
O3 Co2 N3 90.4(3) . . ?
O10 Co2 N3 91.9(2) . . ?
O4 Co2 N3 174.95(12) . . ?
O2 Co2 N2 82.94(16) . . ?
O3 Co2 N2 167.10(12) . . ?
O10 Co2 N2 87.45(17) . . ?
O4 Co2 N2 97.7(3) . . ?
N3 Co2 N2 77.2(3) . . ?
N4 C28 C4 122.8(4) . 7_655 ?
C5 O2 Co2 135.7(3) . . ?
C12 O3 Co2 134.6(3) . . ?
Co1 O4 Co2 108.7(3) . . ?
C3 N1 C2 116.6(3) . . ?
C3 N1 Co1 127.0(3) . . ?
C2 N1 Co1 115.4(3) . . ?
C12 O5 Co1 133.8(3) . . ?
C2 N4 C28 115.1(4) 7_655 . ?
C2 N4 Co1 113.9(3) 7_655 . ?
C28 N4 Co1 130.8(3) . . ?
C8 N2 C6 116.7(4) . . ?
C8 N2 Co2 130.1(3) . . ?
C6 N2 Co2 113.2(4) . . ?
C1 O8 Co1 131.3(3) . . ?
C6 N3 C13 116.8(4) 5_655 . ?
C6 N3 Co2 114.8(4) 5_655 . ?
C13 N3 Co2 128.4(3) . . ?
C11 O10 Co2 129.4(3) . . ?
C5 O11 Co1 133.1(3) . . ?
O8 C1 O7 123.8(4) . . ?
O8 C1 C10 118.1(4) . . ?
O7 C1 C10 118.1(5) . . ?
N4 C2 N1 126.9(4) 7_655 . ?
N4 C2 C2 116.0(4) 7_655 7_655 ?
N1 C2 C2 117.1(4) . 7_655 ?
N1 C3 C4 120.6(4) . . ?
C28 C4 C3 117.9(4) 7_655 . ?
O2 C5 O11 125.7(4) . . ?
O2 C5 C7 117.1(4) . . ?
O11 C5 C7 117.1(4) . . ?
N3 C6 N2 125.2(4) 5_655 . ?
N3 C6 C6 118.2(4) 5_655 5_655 ?
N2 C6 C6 116.6(5) . 5_655 ?
C23A C7 C27B 133.2(12) . . ?
C23A C7 C23B 30.9(15) . . ?
C27B C7 C23B 114.6(15) . . ?
C23A C7 C29A 113.5(13) . . ?
C27B C7 C29A 66.4(11) . . ?
C23B C7 C29A 135.4(14) . . ?
C23A C7 C5 111.1(10) . . ?
C27B C7 C5 113.5(8) . . ?
C23B C7 C5 112.4(11) . . ?
C29A C7 C5 106.1(7) . . ?
C23A C7 C27A 109.3(12) . . ?
C27B C7 C27A 43.0(13) . . ?
C23B C7 C27A 80.1(11) . . ?
C29A C7 C27A 109.0(10) . . ?
C5 C7 C27A 107.7(7) . . ?
C23A C7 C29B 76.6(13) . . ?
C27B C7 C29B 105.8(13) . . ?
C23B C7 C29B 106.0(12) . . ?
C29A C7 C29B 41.8(9) . . ?
C5 C7 C29B 103.4(6) . . ?
C27A C7 C29B 143.1(8) . . ?
N2 C8 C14 121.8(4) . . ?
C20 C9 C18 109.3(5) . . ?
C20 C9 C24 109.9(5) . . ?
C18 C9 C24 111.0(5) . . ?
C20 C9 C12 109.8(5) . . ?
C18 C9 C12 111.6(4) . . ?
C24 C9 C12 105.2(5) . . ?
C26 C10 C17 113.5(5) . . ?
C26 C10 C1 112.1(4) . . ?
C17 C10 C1 108.4(5) . . ?
C26 C10 C21 110.5(6) . . ?
C17 C10 C21 103.9(5) . . ?
C1 C10 C21 108.0(4) . . ?
O10 C11 O9 124.2(5) . . ?
O10 C11 C15 116.6(4) . . ?
O9 C11 C15 119.2(4) . . ?
O5 C12 O3 125.7(4) . . ?
O5 C12 C9 116.7(4) . . ?
O3 C12 C9 117.5(4) . . ?
N3 C13 C14 122.2(4) . 5_655 ?
C8 C14 C13 117.2(5) . 5_655 ?
C22 C15 C11 104.6(5) . . ?
C22 C15 C19 110.3(6) . . ?
C11 C15 C19 110.9(4) . . ?
C22 C15 C16 112.7(6) . . ?
C11 C15 C16 108.3(4) . . ?
C19 C15 C16 110.0(6) . . ?

_diffrn_measured_fraction_theta_max 0.954
_diffrn_reflns_theta_full        28.10
_diffrn_measured_fraction_theta_full 0.954
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.312
_refine_diff_density_rms         0.065