##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
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#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
bis(L-histidinato)cobalt(III)--chloride--nitrate--water (1/0.4/0.6/2.5)
;
_chemical_name_common     ?
_chemical_formula_moiety     '2C12 H16 Co N6 O4 +, 0.8Cl -, 1.2N O3 -, 5 H2 O'
_chemical_formula_sum     'C12 H21 Cl0.40 Co1 N6.6 O8.3'
_chemical_formula_iupac     '[Co(C6 H8 N3 O2)2], Cl 0.4, N O3 0.6, 2.5H2 O'
_chemical_formula_weight     463.65
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2'
_symmetry_space_group_name_Hall     'C 2y'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y, -z'
    'x+1/2, y+1/2, z'
    '-x+1/2, y+1/2, -z'
_cell_length_a     29.398(3)
_cell_length_b     9.8390(10)
_cell_length_c     13.5900(10)
_cell_angle_alpha     90.00
_cell_angle_beta     108.189(6)
_cell_angle_gamma     90.00
_cell_volume     3734.4(6)
_cell_formula_units_Z     8
_cell_measurement_reflns_used     62
_cell_measurement_theta_min     12.4
_cell_measurement_theta_max     17.1
_cell_measurement_temperature     293(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     red
_exptl_crystal_size_max     .5
_exptl_crystal_size_mid     .4
_exptl_crystal_size_min     .2
_exptl_crystal_density_diffrn     1.65
_exptl_crystal_density_meas     1.65
_exptl_crystal_density_method     floatation
_exptl_crystal_F_000     1877
_exptl_absorpt_coefficient_mu     1.035
_exptl_absorpt_correction_type     psi-scan
_exptl_absorpt_process_details     '(XSCANS; Bruker, 1999)'
_exptl_absorpt_correction_T_min     .769
_exptl_absorpt_correction_T_max     .813
_exptl_special_details
;
There is some disorder around the Cl⁻ whch appears to be due to a small
fraction of NO₃⁻ substitution at that site.  Atom positions for
the NO₃⁻
were found on difference maps.  A model was employed that included a
NO₃⁻ with positional restraints 0.20 occupancy for the atoms.  The
Cl⁻ was refined with 0.80 occupancy.  This composition is in agreement
with elemental analysis of the crystals (Cl calc'd 3.06, found 2.94).
Only one H on the isolated O12 atom was found from difference
maps.  No H atoms were included on O atoms with partial occupancy.
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Siemens P4'
_diffrn_measurement_method     'θ--2θ'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     5319
_diffrn_reflns_av_R_equivalents     0.0189
_diffrn_reflns_av_sigmaI/netI     0.0361
_diffrn_reflns_theta_min     2.46
_diffrn_reflns_theta_max     27.54
_diffrn_reflns_theta_full     27.54
_diffrn_measured_fraction_theta_max     0.995
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -38
_diffrn_reflns_limit_h_max     1
_diffrn_reflns_limit_k_min     -12
_diffrn_reflns_limit_k_max     1
_diffrn_reflns_limit_l_min     -16
_diffrn_reflns_limit_l_max     17
_diffrn_standards_number     3
_diffrn_standards_interval_count     75
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
   Refinement of F² against ALL reflections.  The weighted R-factor wR and
   goodness of fit S are based on F², conventional R-factors R are based
   on F, with F set to zero for negative F². The threshold expression of
   F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
   not relevant to the choice of reflections for refinement.  R-factors based
   on F² are statistically about twice as large as those based on F, and R-
   factors based on ALL data will be even larger.
;
_reflns_number_total     5037
_reflns_number_gt     4589
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0444
_refine_ls_R_factor_gt     0.0383
_refine_ls_wR_factor_gt     0.0979
_refine_ls_wR_factor_ref     0.1026
_refine_ls_goodness_of_fit_ref     1.081
_refine_ls_restrained_S_all     1.081
_refine_ls_number_reflns     5037
_refine_ls_number_parameters     547
_refine_ls_number_restraints     7
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
     'calc w = 1/[σ²(Fo²)+(0.0612P)²+2.4496P] where P = (Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.001
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.553
_refine_diff_density_min     -0.447
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
_refine_ls_abs_structure_details     'Flack (1983),  218 Friedel pairs'
_refine_ls_abs_structure_Flack     0.008(15)
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'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'XSCANS (Bruker, 1999)'
_computing_cell_refinement     'XSCANS'
_computing_data_reduction     'XSCANS'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'XSHELL (Bruker, 1999)'
_computing_publication_material     'XSCANS'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_refinement_flags
    _atom_site_occupancy
    _atom_site_disorder_assembly
    _atom_site_disorder_group
    _atom_site_type_symbol
    Co1 0.711976(17) 0.61787(5) 0.42285(3) 0.02588(12) Uani d . 1 . . Co
    O1 0.70636(11) 0.4692(3) 0.3322(2) 0.0345(6) Uani d . 1 . . O
    O2 0.69968(12) 0.4213(4) 0.1696(3) 0.0451(8) Uani d . 1 . . O
    O3 0.74803(11) 0.5107(3) 0.5348(2) 0.0348(6) Uani d . 1 . . O
    O4 0.77401(13) 0.5020(4) 0.7051(2) 0.0499(9) Uani d . 1 . . O
    N1 0.67869(11) 0.7193(4) 0.3001(2) 0.0304(7) Uani d . 1 . . N
    H1A 0.6469 0.7164 0.2888 0.036 Uiso calc R 1 . . H
    H1B 0.6882 0.8067 0.3067 0.036 Uiso calc R 1 . . H
    N2 0.77079(11) 0.6736(4) 0.3981(3) 0.0307(7) Uani d . 1 . . N
    N3 0.84586(13) 0.7117(6) 0.4247(3) 0.0516(11) Uani d . 1 . . N
    H3NA 0.8760 0.7208 0.4563 0.062 Uiso calc R 1 . . H
    N4 0.71800(13) 0.7584(4) 0.5238(2) 0.0315(7) Uani d . 1 . . N
    H4A 0.7435 0.8111 0.5279 0.038 Uiso calc R 1 . . H
    H4B 0.6916 0.8109 0.5066 0.038 Uiso calc R 1 . . H
    N5 0.65384(12) 0.5626(4) 0.4509(2) 0.0302(7) Uani d . 1 . . N
    N6 0.58368(15) 0.4746(5) 0.4320(3) 0.0487(11) Uani d . 1 . . N
    H6NA 0.5567 0.4344 0.4043 0.058 Uiso calc R 1 . . H
    C1 0.69890(15) 0.5037(5) 0.2374(3) 0.0348(9) Uani d . 1 . . C
    C2 0.69114(15) 0.6532(5) 0.2128(3) 0.0328(9) Uani d . 1 . . C
    H2A 0.6651 0.6658 0.1477 0.039 Uiso calc R 1 . . H
    C3 0.73693(15) 0.7129(5) 0.2041(3) 0.0380(10) Uani d . 1 . . C
    H3A 0.7461 0.6645 0.1510 0.046 Uiso calc R 1 . . H
    H3B 0.7315 0.8072 0.1829 0.046 Uiso calc R 1 . . H
    C4 0.77703(15) 0.7054(5) 0.3040(3) 0.0358(9) Uani d . 1 . . C
    C5 0.82407(16) 0.7290(7) 0.3216(4) 0.0500(13) Uani d . 1 . . C
    H5A 0.8388 0.7526 0.2725 0.060 Uiso calc R 1 . . H
    C6 0.81315(15) 0.6787(6) 0.4685(4) 0.0416(10) Uani d . 1 . . C
    H6A 0.8192 0.6616 0.5387 0.050 Uiso calc R 1 . . H
    C7 0.75119(15) 0.5580(5) 0.6246(3) 0.0344(9) Uani d . 1 . . C
    C8 0.72410(16) 0.6890(5) 0.6241(3) 0.0352(9) Uani d . 1 . . C
    H8A 0.7421 0.7473 0.6815 0.042 Uiso calc R 1 . . H
    C9 0.67484(17) 0.6579(6) 0.6330(3) 0.0452(12) Uani d . 1 . . C
    H9A 0.6787 0.6031 0.6944 0.054 Uiso calc R 1 . . H
    H9B 0.6597 0.7425 0.6420 0.054 Uiso calc R 1 . . H
    C10 0.64248(15) 0.5843(5) 0.5409(3) 0.0355(10) Uani d . 1 . . C
    C11 0.59905(18) 0.5299(6) 0.5292(4) 0.0483(12) Uani d . 1 . . C
    H11A 0.5827 0.5298 0.5778 0.058 Uiso calc R 1 . . H
    C12 0.61751(16) 0.4940(5) 0.3880(4) 0.0392(10) Uani d . 1 . . C
    H12A 0.6160 0.4636 0.3223 0.047 Uiso calc R 1 . . H
    Co2 0.901024(17) 0.74604(6) 0.09180(4) 0.02714(13) Uani d . 1 . . Co
    O5 0.84316(11) 0.6628(4) 0.0966(2) 0.0419(8) Uani d . 1 . . O
    O6 0.78278(13) 0.5398(5) 0.0000(3) 0.0622(12) Uani d . 1 . . O
    O7 0.92940(10) 0.7485(4) 0.2396(2) 0.0370(7) Uani d . 1 . . O
    O8 0.98300(12) 0.8615(5) 0.3632(2) 0.0504(9) Uani d . 1 . . O
    N7 0.87244(11) 0.7382(4) -0.0555(2) 0.0297(7) Uani d . 1 . . N
    H7B 0.8559 0.8148 -0.0790 0.036 Uiso calc R 1 . . H
    H7A 0.8951 0.7286 -0.0867 0.036 Uiso calc R 1 . . H
    N8 0.92751(13) 0.5694(4) 0.0848(3) 0.0343(8) Uani d . 1 . . N
    N9 0.97512(17) 0.3957(5) 0.1226(4) 0.0563(12) Uani d . 1 . . N
    H9NA 0.9985 0.3440 0.1557 0.068 Uiso calc R 1 . . H
    N10 0.95953(11) 0.8342(4) 0.0917(2) 0.0285(7) Uani d . 1 . . N
    H10A 0.9818 0.7720 0.0903 0.034 Uiso calc R 1 . . H
    H10B 0.9543 0.8884 0.0359 0.034 Uiso calc R 1 . . H
    N11 0.87395(12) 0.9225(4) 0.1000(3) 0.0333(8) Uani d . 1 . . N
    N12 0.82189(15) 1.0819(6) 0.0954(3) 0.0510(12) Uani d . 1 . . N
    H12N 0.7948 1.1219 0.0857 0.061 Uiso calc R 1 . . H
    C13 0.81904(14) 0.6066(6) 0.0109(3) 0.0406(10) Uani d . 1 . . C
    C14 0.84015(14) 0.6197(6) -0.0770(3) 0.0353(9) Uani d . 1 . . C
    H14A 0.8144 0.6336 -0.1423 0.042 Uiso calc R 1 . . H
    C15 0.86779(19) 0.4922(6) -0.0840(4) 0.0446(11) Uani d . 1 . . C
    H15A 0.8469 0.4142 -0.0904 0.053 Uiso calc R 1 . . H
    H15B 0.8773 0.4967 -0.1461 0.053 Uiso calc R 1 . . H
    C16 0.91115(16) 0.4719(5) 0.0069(3) 0.0382(10) Uani d . 1 . . C
    C17 0.94119(19) 0.3658(6) 0.0306(5) 0.0537(13) Uani d . 1 . . C
    H17A 0.9393 0.2869 -0.0082 0.064 Uiso calc R 1 . . H
    C18 0.96590(17) 0.5173(5) 0.1521(4) 0.0436(11) Uani d . 1 . . C
    H18A 0.9841 0.5606 0.2124 0.052 Uiso calc R 1 . . H
    C19 0.96276(14) 0.8373(5) 0.2712(3) 0.0366(10) Uani d . 1 . . C
    C20 0.97570(14) 0.9147(5) 0.1874(3) 0.0344(9) Uani d . 1 . . C
    H20A 1.0105 0.9266 0.2076 0.041 Uiso calc R 1 . . H
    C21 0.95180(17) 1.0510(6) 0.1696(4) 0.0423(10) Uani d . 1 . . C
    H21A 0.9615 1.0992 0.1171 0.051 Uiso calc R 1 . . H
    H21B 0.9626 1.1034 0.2332 0.051 Uiso calc R 1 . . H
    C22 0.89784(16) 1.0419(5) 0.1357(3) 0.0373(9) Uani d . 1 . . C
    C23 0.86527(19) 1.1409(6) 0.1323(4) 0.0503(13) Uani d . 1 . . C
    H23A 0.8716 1.2314 0.1517 0.060 Uiso calc R 1 . . H
    C24 0.82774(15) 0.9528(6) 0.0764(3) 0.0406(11) Uani d . 1 . . C
    H24A 0.8029 0.8913 0.0500 0.049 Uiso calc R 1 . . H
    Cl 0.57549(8) 0.5311(2) 0.11574(14) 0.0567(4) Uani d P 0.80 . . Cl
    N13 0.92413(16) 0.6745(6) 0.7476(3) 0.0520(11) Uani d . 1 . . N
    O9 0.94434(13) 0.6911(5) 0.8406(3) 0.0627(11) Uani d . 1 . . O
    O10 0.9476(2) 0.6770(10) 0.6887(4) 0.116(3) Uani d . 1 . . O
    O11 0.88122(17) 0.6532(10) 0.7147(4) 0.108(3) Uani d . 1 . . O
    O12 0.94412(13) 0.6848(6) 0.4772(3) 0.0627(11) Uani d . 1 . . O
    H121 0.9640 0.7469 0.4362 0.080 Uiso d R 1 . . H
    O13 0.8766(2) 0.3922(7) 0.5743(5) 0.108(2) Uani d . 1 . . O
    H131 0.8909 0.4716 0.5827 0.080 Uiso d R 1 . . H
    H132 0.8687 0.4398 0.6183 0.080 Uiso d R 1 . . H
    O14A 0.7760(11) 0.322(3) 0.1360(14) 0.070(4) Uani d P 0.50 . . O
    O14B 0.7748(11) 0.327(3) 0.1044(14) 0.079(5) Uani d P 0.50 . . O
    O15A 0.8667(4) 0.4404(8) 0.2481(7) 0.068(2) Uani d P 0.50 . . O
    O15B 0.9324(5) 0.4112(14) 0.4295(11) 0.110(4) Uani d P 0.50 . . O
    O16 0.5592(3) 0.7594(12) 0.2348(6) 0.063(2) Uani d P 0.50 . . O
    O17 0.5472(5) 0.748(2) 0.2682(12) 0.042(4) Uiso d P 0.25 . . O
    O18 1.0081(9) 1.247(3) 0.3970(18) 0.100(7) Uiso d P 0.25 . . O
    N30 0.5645(6) 0.5953(19) 0.1272(12) 0.030(4) Uiso d PD 0.20 . . N
    O31 0.5277(6) 0.586(2) 0.0509(12) 0.057(5) Uiso d PD 0.20 . . O
    O32 0.5690(7) 0.690(2) 0.1909(13) 0.054(5) Uiso d PD 0.20 . . O
    O33 0.5963(10) 0.505(3) 0.143(3) 0.117(15) Uiso d PD 0.20 . . O
_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_site_symmetry_2
    _geom_bond_distance
    _geom_bond_publ_flag
    Co1 O3 . 1.882(3) y
    Co1 O1 . 1.886(3) y
    Co1 N4 . 1.916(3) y
    Co1 N1 . 1.928(3) y
    Co1 N2 . 1.941(3) y
    Co1 N5 . 1.942(3) y
    O1 C1 . 1.282(5) ?
    O2 C1 . 1.233(6) ?
    O3 C7 . 1.282(5) ?
    O4 C7 . 1.222(6) ?
    N1 C2 . 1.495(5) ?
    N1 H1A . 0.9000 ?
    N1 H1B . 0.9000 ?
    N2 C6 . 1.313(5) ?
    N2 C4 . 1.383(5) ?
    N3 C6 . 1.319(6) ?
    N3 C5 . 1.358(6) ?
    N3 H3NA . 0.8600 ?
    N4 C8 . 1.484(5) ?
    N4 H4A . 0.9000 ?
    N4 H4B . 0.9000 ?
    N5 C12 . 1.325(6) ?
    N5 C10 . 1.381(5) ?
    N6 C12 . 1.324(6) ?
    N6 C11 . 1.368(7) ?
    N6 H6NA . 0.8600 ?
    C1 C2 . 1.510(7) ?
    C2 C3 . 1.507(6) ?
    C2 H2A . 0.9800 ?
    C3 C4 . 1.496(6) ?
    C3 H3A . 0.9700 ?
    C3 H3B . 0.9700 ?
    C4 C5 . 1.348(6) ?
    C5 H5A . 0.9300 ?
    C6 H6A . 0.9300 ?
    C7 C8 . 1.514(7) ?
    C8 C9 . 1.522(6) ?
    C8 H8A . 0.9800 ?
    C9 C10 . 1.501(6) ?
    C9 H9A . 0.9700 ?
    C9 H9B . 0.9700 ?
    C10 C11 . 1.348(7) ?
    C11 H11A . 0.9300 ?
    C12 H12A . 0.9300 ?
    Co2 O5 . 1.907(3) y
    Co2 N7 . 1.915(3) y
    Co2 N8 . 1.919(4) y
    Co2 O7 . 1.920(3) y
    Co2 N10 . 1.926(3) y
    Co2 N11 . 1.928(4) y
    O5 C13 . 1.284(5) ?
    O6 C13 . 1.222(6) ?
    O7 C19 . 1.283(6) ?
    O8 C19 . 1.229(5) ?
    N7 C14 . 1.474(6) ?
    N7 H7B . 0.9000 ?
    N7 H7A . 0.9000 ?
    N8 C18 . 1.315(6) ?
    N8 C16 . 1.398(6) ?
    N9 C18 . 1.316(8) ?
    N9 C17 . 1.367(7) ?
    N9 H9NA . 0.8600 ?
    N10 C20 . 1.469(5) ?
    N10 H10A . 0.9000 ?
    N10 H10B . 0.9000 ?
    N11 C24 . 1.329(5) ?
    N11 C22 . 1.377(6) ?
    N12 C24 . 1.317(8) ?
    N12 C23 . 1.348(7) ?
    N12 H12N . 0.8600 ?
    C13 C14 . 1.513(6) ?
    C14 C15 . 1.513(8) ?
    C14 H14A . 0.9800 ?
    C15 C16 . 1.485(6) ?
    C15 H15A . 0.9700 ?
    C15 H15B . 0.9700 ?
    C16 C17 . 1.340(7) ?
    C17 H17A . 0.9300 ?
    C18 H18A . 0.9300 ?
    C19 C20 . 1.514(6) ?
    C20 C21 . 1.499(7) ?
    C20 H20A . 0.9800 ?
    C21 C22 . 1.510(6) ?
    C21 H21A . 0.9700 ?
    C21 H21B . 0.9700 ?
    C22 C23 . 1.357(7) ?
    C23 H23A . 0.9300 ?
    C24 H24A . 0.9300 ?
    Cl O33 . 0.66(2) ?
    Cl N30 . 0.747(17) ?
    Cl O31 . 1.507(16) ?
    Cl O32 . 1.910(18) ?
    N13 O10 . 1.210(6) ?
    N13 O11 . 1.218(6) ?
    N13 O9 . 1.228(6) ?
    O12 H121 . 1.1094 ?
    O13 H131 . 0.8785 ?
    O13 H132 . 0.8463 ?
    O16 O17 . 0.665(14) ?
    O16 O32 . 1.006(19) ?
    O17 O32 . 1.50(2) ?
    N30 O31 . 1.247(16) ?
    N30 O32 . 1.251(17) ?
    N30 O33 . 1.259(18) ?
    O31 O31 2_655 1.78(3) ?
loop_
    _geom_angle_atom_site_label_1
    _geom_angle_atom_site_label_2
    _geom_angle_atom_site_label_3
    _geom_angle_site_symmetry_1
    _geom_angle_site_symmetry_3
    _geom_angle
    _geom_angle_publ_flag
    O3 Co1 O1 . . 90.36(13) y
    O3 Co1 N4 . . 85.55(14) y
    O1 Co1 N4 . . 175.32(15) ?
    O3 Co1 N1 . . 174.23(14) ?
    O1 Co1 N1 . . 85.33(14) y
    N4 Co1 N1 . . 98.90(15) y
    O3 Co1 N2 . . 89.48(15) y
    O1 Co1 N2 . . 90.41(14) y
    N4 Co1 N2 . . 91.82(15) y
    N1 Co1 N2 . . 86.73(14) y
    O3 Co1 N5 . . 89.56(15) y
    O1 Co1 N5 . . 90.46(15) y
    N4 Co1 N5 . . 87.24(15) y
    N1 Co1 N5 . . 94.30(14) y
    N2 Co1 N5 . . 178.71(14) ?
    C1 O1 Co1 . . 113.8(3) ?
    C7 O3 Co1 . . 114.9(3) ?
    C2 N1 Co1 . . 106.1(3) ?
    C2 N1 H1A . . 110.5 ?
    Co1 N1 H1A . . 110.5 ?
    C2 N1 H1B . . 110.5 ?
    Co1 N1 H1B . . 110.5 ?
    H1A N1 H1B . . 108.7 ?
    C6 N2 C4 . . 107.2(4) ?
    C6 N2 Co1 . . 125.4(3) ?
    C4 N2 Co1 . . 127.3(3) ?
    C6 N3 C5 . . 108.7(4) ?
    C6 N3 H3NA . . 125.6 ?
    C5 N3 H3NA . . 125.6 ?
    C8 N4 Co1 . . 106.5(3) ?
    C8 N4 H4A . . 110.4 ?
    Co1 N4 H4A . . 110.4 ?
    C8 N4 H4B . . 110.4 ?
    Co1 N4 H4B . . 110.4 ?
    H4A N4 H4B . . 108.6 ?
    C12 N5 C10 . . 106.3(4) ?
    C12 N5 Co1 . . 126.7(3) ?
    C10 N5 Co1 . . 127.0(3) ?
    C12 N6 C11 . . 108.1(4) ?
    C12 N6 H6NA . . 126.0 ?
    C11 N6 H6NA . . 126.0 ?
    O2 C1 O1 . . 122.7(5) ?
    O2 C1 C2 . . 120.7(4) ?
    O1 C1 C2 . . 116.6(4) ?
    N1 C2 C3 . . 109.8(3) ?
    N1 C2 C1 . . 107.7(3) ?
    C3 C2 C1 . . 108.7(4) ?
    N1 C2 H2A . . 110.2 ?
    C3 C2 H2A . . 110.2 ?
    C1 C2 H2A . . 110.2 ?
    C4 C3 C2 . . 112.3(3) ?
    C4 C3 H3A . . 109.1 ?
    C2 C3 H3A . . 109.1 ?
    C4 C3 H3B . . 109.1 ?
    C2 C3 H3B . . 109.1 ?
    H3A C3 H3B . . 107.9 ?
    C5 C4 N2 . . 107.5(4) ?
    C5 C4 C3 . . 128.8(4) ?
    N2 C4 C3 . . 123.8(4) ?
    C4 C5 N3 . . 106.7(4) ?
    C4 C5 H5A . . 126.6 ?
    N3 C5 H5A . . 126.6 ?
    N2 C6 N3 . . 109.9(4) ?
    N2 C6 H6A . . 125.0 ?
    N3 C6 H6A . . 125.0 ?
    O4 C7 O3 . . 123.0(5) ?
    O4 C7 C8 . . 122.0(4) ?
    O3 C7 C8 . . 115.0(4) ?
    N4 C8 C7 . . 108.0(3) ?
    N4 C8 C9 . . 108.7(4) ?
    C7 C8 C9 . . 109.9(4) ?
    N4 C8 H8A . . 110.1 ?
    C7 C8 H8A . . 110.1 ?
    C9 C8 H8A . . 110.1 ?
    C10 C9 C8 . . 113.7(4) ?
    C10 C9 H9A . . 108.8 ?
    C8 C9 H9A . . 108.8 ?
    C10 C9 H9B . . 108.8 ?
    C8 C9 H9B . . 108.8 ?
    H9A C9 H9B . . 107.7 ?
    C11 C10 N5 . . 108.4(4) ?
    C11 C10 C9 . . 128.3(4) ?
    N5 C10 C9 . . 123.2(4) ?
    C10 C11 N6 . . 106.7(4) ?
    C10 C11 H11A . . 126.7 ?
    N6 C11 H11A . . 126.7 ?
    N6 C12 N5 . . 110.5(4) ?
    N6 C12 H12A . . 124.8 ?
    N5 C12 H12A . . 124.8 ?
    O5 Co2 N7 . . 85.02(13) y
    O5 Co2 N8 . . 89.58(16) y
    N7 Co2 N8 . . 87.94(16) y
    O5 Co2 O7 . . 94.04(12) y
    N7 Co2 O7 . . 178.38(19) ?
    N8 Co2 O7 . . 90.73(16) y
    O5 Co2 N10 . . 177.77(15) ?
    N7 Co2 N10 . . 96.78(14) y
    N8 Co2 N10 . . 91.80(16) y
    O7 Co2 N10 . . 84.19(13) y
    O5 Co2 N11 . . 89.78(16) y
    N7 Co2 N11 . . 92.44(16) y
    N8 Co2 N11 . . 179.22(16) ?
    O7 Co2 N11 . . 88.88(16) y
    N10 Co2 N11 . . 88.83(16) y
    C13 O5 Co2 . . 113.6(3) ?
    C19 O7 Co2 . . 113.3(3) ?
    C14 N7 Co2 . . 106.5(2) ?
    C14 N7 H7B . . 110.4 ?
    Co2 N7 H7B . . 110.4 ?
    C14 N7 H7A . . 110.4 ?
    Co2 N7 H7A . . 110.4 ?
    H7B N7 H7A . . 108.6 ?
    C18 N8 C16 . . 106.1(4) ?
    C18 N8 Co2 . . 126.3(3) ?
    C16 N8 Co2 . . 127.6(3) ?
    C18 N9 C17 . . 108.3(5) ?
    C18 N9 H9NA . . 125.9 ?
    C17 N9 H9NA . . 125.9 ?
    C20 N10 Co2 . . 106.5(2) ?
    C20 N10 H10A . . 110.4 ?
    Co2 N10 H10A . . 110.4 ?
    C20 N10 H10B . . 110.4 ?
    Co2 N10 H10B . . 110.4 ?
    H10A N10 H10B . . 108.6 ?
    C24 N11 C22 . . 105.3(4) ?
    C24 N11 Co2 . . 126.7(4) ?
    C22 N11 Co2 . . 127.9(3) ?
    C24 N12 C23 . . 108.8(4) ?
    C24 N12 H12N . . 125.6 ?
    C23 N12 H12N . . 125.6 ?
    O6 C13 O5 . . 123.7(4) ?
    O6 C13 C14 . . 120.5(4) ?
    O5 C13 C14 . . 115.6(4) ?
    N7 C14 C13 . . 108.0(4) ?
    N7 C14 C15 . . 110.1(3) ?
    C13 C14 C15 . . 109.8(4) ?
    N7 C14 H14A . . 109.7 ?
    C13 C14 H14A . . 109.7 ?
    C15 C14 H14A . . 109.7 ?
    C16 C15 C14 . . 113.4(4) ?
    C16 C15 H15A . . 108.9 ?
    C14 C15 H15A . . 108.9 ?
    C16 C15 H15B . . 108.9 ?
    C14 C15 H15B . . 108.9 ?
    H15A C15 H15B . . 107.7 ?
    C17 C16 N8 . . 107.9(4) ?
    C17 C16 C15 . . 129.4(5) ?
    N8 C16 C15 . . 122.7(4) ?
    C16 C17 N9 . . 106.9(5) ?
    C16 C17 H17A . . 126.6 ?
    N9 C17 H17A . . 126.6 ?
    N8 C18 N9 . . 110.9(5) ?
    N8 C18 H18A . . 124.5 ?
    N9 C18 H18A . . 124.5 ?
    O8 C19 O7 . . 123.3(4) ?
    O8 C19 C20 . . 120.8(4) ?
    O7 C19 C20 . . 115.9(3) ?
    N10 C20 C21 . . 109.5(4) ?
    N10 C20 C19 . . 107.9(4) ?
    C21 C20 C19 . . 110.9(4) ?
    N10 C20 H20A . . 109.5 ?
    C21 C20 H20A . . 109.5 ?
    C19 C20 H20A . . 109.5 ?
    C20 C21 C22 . . 113.0(4) ?
    C20 C21 H21A . . 109.0 ?
    C22 C21 H21A . . 109.0 ?
    C20 C21 H21B . . 109.0 ?
    C22 C21 H21B . . 109.0 ?
    H21A C21 H21B . . 107.8 ?
    C23 C22 N11 . . 108.9(4) ?
    C23 C22 C21 . . 129.1(5) ?
    N11 C22 C21 . . 122.0(4) ?
    N12 C23 C22 . . 106.2(5) ?
    N12 C23 H23A . . 126.9 ?
    C22 C23 H23A . . 126.9 ?
    N12 C24 N11 . . 110.8(5) ?
    N12 C24 H24A . . 124.6 ?
    N11 C24 H24A . . 124.6 ?
    O33 Cl N30 . . 126(3) ?
    O33 Cl O31 . . 178(3) ?
    N30 Cl O31 . . 55.5(12) ?
    O33 Cl O32 . . 104(2) ?
    N30 Cl O32 . . 22.3(12) ?
    O31 Cl O32 . . 77.7(7) ?
    O10 N13 O11 . . 120.0(6) ?
    O10 N13 O9 . . 119.0(5) ?
    O11 N13 O9 . . 120.9(4) ?
    H131 O13 H132 . . 69.0 ?
    O17 O16 O32 . . 127(3) ?
    O16 O17 O32 . . 32.4(19) ?
    Cl N30 O31 . . 94.9(16) ?
    Cl N30 O32 . . 144.7(18) ?
    O31 N30 O32 . . 120.3(14) ?
    Cl N30 O33 . . 25.1(15) ?
    O31 N30 O33 . . 119.9(15) ?
    O32 N30 O33 . . 119.7(14) ?
    N30 O31 Cl . . 29.6(8) ?
    N30 O31 O31 . 2_655 173.7(17) ?
    Cl O31 O31 . 2_655 156.3(10) ?
    O16 O32 N30 . . 158(2) ?
    O16 O32 O17 . . 20.8(11) ?
    N30 O32 O17 . . 142.2(19) ?
    O16 O32 Cl . . 165.4(18) ?
    N30 O32 Cl . . 13.1(7) ?
    O17 O32 Cl . . 145.0(15) ?
    Cl O33 N30 . . 28.5(16) ?
loop_
    _geom_hbond_atom_site_label_D
    _geom_hbond_atom_site_label_H
    _geom_hbond_atom_site_label_A
    _geom_hbond_site_symmetry_A
    _geom_hbond_distance_DH
    _geom_hbond_distance_HA
    _geom_hbond_distance_DA
    _geom_hbond_angle_DHA
    N1 H1A O17 . 0.90 2.87 3.764(15) 171
    N1 H1B O4 4_656 0.90 2.25 3.121(6) 162
    N3 H3NA O12 . 0.86 1.97 2.764(5) 154
    N4 H4A O3 4_656 0.90 2.19 2.880(5) 134
    N4 H4A O1 4_656 0.90 2.54 3.219(5) 133
    N4 H4B O13 4_656 0.90 2.12 2.988(6) 162
    N6 H6NA O8 3_445 0.86 2.18 3.024(5) 166
    N7 H7B O2 4_655 0.90 2.01 2.845(5) 154
    N7 H7A O9 1_554 0.90 2.02 2.922(5) 175
    N9 H9NA O16 3_545 0.86 1.96 2.807(9) 169
    N9 H9NA O17 3_545 0.86 1.98 2.811(17) 162
    N10 H10A O9 2_756 0.90 2.23 3.032(5) 149
    N10 H10B Cl 4_655 0.90 2.42 3.309(4) 169
    N12 H12N O14B 1_565 0.86 2.14 2.80(3) 134
    N12 H12N O14A 1_565 0.86 2.21 2.86(3) 132
    N12 H12N O6 4_655 0.86 2.36 2.971(6) 129
data_global
_journal_date_recd_electronic     2005-02-11
_journal_date_accepted     2005-03-31
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2005
_journal_volume     61
_journal_issue      5
_journal_page_first     m849
_journal_page_last     m851
_journal_paper_category     EM
_publ_contact_author_name     'Dr. Leverett J. Zompa'
_publ_contact_author_address
;
Department of Chemistry
University of Massachusetts Boston
100 Morrissey Boulevard
Boston, MA 02125-3393
USA
;
_publ_contact_author_email     leverett.zompa@umb.edu
_publ_contact_author_phone     '617-287-6133'
_publ_section_title
;
trans-Imidazole isomer of the bis(L-histidinato)cobalt(III) complex
;
loop_
    _publ_author_name
    _publ_author_address
    'Leverett J. Zompa'
;
Department of Chemistry
University of Massachusetts Boston
100 Morrissey Boulevard
Boston, MA 02125-3393
USA
;
