##############################################################################
###                                                                        ###
###           Full Paper (Acta Crystallographica Section C)                ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section C. It conforms to the editorial and technical    #
# requirements of Notes for Authors for Section C, 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 2.4.    #
#                                                                            #
# 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/  #
# cif/home.html                                                              #
#                                                                            #
# This file may be used for bona fide research purposes within the           #
# scientific community so long as proper attribution is given to the journal # 
# article from which it was obtained.                                        #
#                                                                            #
##############################################################################
data_global
_audit_creation_method     SHELXL97
_journal_date_recd_electronic     2010-05-11
_journal_date_accepted     2010-08-16
_journal_name_full     'Acta Crystallographica, Section C'
_journal_year     2010
_journal_volume     66
_journal_issue      9
_journal_page_first     m257
_journal_page_last     m262
_journal_paper_category     FM
_journal_coeditor_code     GG3237
_publ_contact_author_name     'Maria Gdaniec'
_publ_contact_author_address
;
Faculty of Chemistry
Adam Mickiewicz University
60-780 Poznań
Poland
;
_publ_contact_author_email     magdan@amu.edu.pl
_publ_contact_author_fax     '048 61 8658008'
_publ_contact_author_phone     '048 61 8291273'
_publ_section_title
;
Two cobalt(III) mono-dimethylglyoximates isolated from one reaction
;
loop_
    _publ_author_name
    _publ_author_address
    'Czapik, Agnieszka'
;
Faculty of Chemistry
Adam Mickiewicz University
60-780 Poznań
Poland
;
    'Gdaniec, Maria'
;
Faculty of Chemistry
Adam Mickiewicz University
60-780 Poznań
Poland
;
data_I
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
[μ-hydrogen
bis(N,N'-dioxidobutane-2,3-diimine)]tetrakis(1,10-
phenanthroline)cobalt(III) trinitrate ethanol disolvate 1.87-hydrate
;
_chemical_name_common     ?
_chemical_formula_moiety
                         'C56 H45 Co2 N12 O4 3+ , 3N O3 - , 2C2 H6 O , 1.87H2 O'
_chemical_formula_sum     'C60 H60.74 Co2 N15 O16.87'
_chemical_formula_iupac
;
[Co2 (C4 H6 N2 O2) (C4 H7 N2 O2) (C12 H8 N2)4] , (N O3)3 , 2C2 H6 O , 1.87H2 O
;
_chemical_formula_weight     1379.76
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'C 2/c'
_symmetry_space_group_name_Hall     '-C 2yc'
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     19.0680(8)
_cell_length_b     16.0170(5)
_cell_length_c     20.0130(8)
_cell_angle_alpha     90.00
_cell_angle_beta     104.353(4)
_cell_angle_gamma     90.00
_cell_volume     5921.4(4)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     9535
_cell_measurement_theta_min     2.82
_cell_measurement_theta_max     24.91
_cell_measurement_temperature     130(2)
_exptl_crystal_description     needle
_exptl_crystal_colour     red
_exptl_crystal_size_max     0.50
_exptl_crystal_size_mid     0.40
_exptl_crystal_size_min     0.40
_exptl_crystal_density_diffrn     1.548
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     2859
_exptl_absorpt_coefficient_mu     0.648
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     'CrysAlis Pro (Oxford Diffraction, 2009)'
_exptl_absorpt_correction_T_min     0.720
_exptl_absorpt_correction_T_max     0.804
_exptl_special_details
;
;
_diffrn_ambient_temperature     130(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     'Oxford XcaliburE CCD'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     25463
_diffrn_reflns_av_R_equivalents     0.0533
_diffrn_reflns_av_sigmaI/netI     0.0807
_diffrn_reflns_theta_min     4.16
_diffrn_reflns_theta_max     25.02
_diffrn_reflns_theta_full     25.02
_diffrn_measured_fraction_theta_max     0.995
_diffrn_measured_fraction_theta_full     0.995
_diffrn_reflns_limit_h_min     -22
_diffrn_reflns_limit_h_max     22
_diffrn_reflns_limit_k_min     -18
_diffrn_reflns_limit_k_max     19
_diffrn_reflns_limit_l_min     -23
_diffrn_reflns_limit_l_max     23
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_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 >
σ(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     5211
_reflns_number_gt     3075
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0876
_refine_ls_R_factor_gt     0.0432
_refine_ls_wR_factor_gt     0.0868
_refine_ls_wR_factor_ref     0.0954
_refine_ls_goodness_of_fit_ref     0.886
_refine_ls_restrained_S_all     0.922
_refine_ls_number_reflns     5211
_refine_ls_number_parameters     614
_refine_ls_number_restraints     183
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
               'calc w = 1/[σ²(Fo²)+(0.0512P)²] 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     0.002
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.338
_refine_diff_density_min     -0.458
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
_computing_data_collection     'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_cell_refinement     'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction     'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae et al.,
2006)
;
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _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
    Co Co1 0.55990(2) 0.21717(2) 0.10577(2) 0.03478(15) Uani d . 1 . .
    N N11 0.57067(14) 0.17428(16) 0.19555(13) 0.0354(7) Uani d . 1 A .
    N N12 0.59389(13) 0.10858(15) 0.08974(13) 0.0305(6) Uani d . 1 A .
    O O11 0.56294(12) 0.22055(14) 0.24915(11) 0.0473(6) Uani d . 1 . .
    H H1O 0.5000 0.2140 0.2500 0.071 Uiso d SR 1 A .
    O O12 0.59934(11) 0.08509(12) 0.02976(10) 0.0377(5) Uani d . 1 . .
    C C11 0.59519(17) 0.0986(2) 0.20504(16) 0.0368(8) Uani d . 1 . .
    C C12 0.60775(17) 0.06000(19) 0.14341(16) 0.0333(8) Uani d . 1 A .
    C C13 0.6104(2) 0.0549(2) 0.27320(16) 0.0501(10) Uani d . 1 A .
    H H13C 0.6618 0.0608 0.2965 0.075 Uiso calc R 1 . .
    H H13B 0.5985 -0.0045 0.2659 0.075 Uiso calc R 1 . .
    H H13A 0.5810 0.0797 0.3018 0.075 Uiso calc R 1 . .
    C C14 0.6334(2) -0.0271(2) 0.13888(17) 0.0491(10) Uani d . 1 . .
    H H14B 0.5932 -0.0615 0.1133 0.074 Uiso calc R 1 A .
    H H14A 0.6515 -0.0498 0.1855 0.074 Uiso calc R 1 . .
    H H14C 0.6725 -0.0272 0.1150 0.074 Uiso calc R 1 . .
    N N21 0.51604(16) 0.32337(16) 0.12822(13) 0.0412(7) Uani d . 1 A .
    N N210 0.45986(14) 0.17976(16) 0.07948(12) 0.0327(6) Uani d . 1 A .
    C C22 0.5466(2) 0.3956(2) 0.15209(19) 0.0542(10) Uani d . 1 . .
    H H22 0.5974 0.4018 0.1586 0.065 Uiso calc R 1 A .
    C C23 0.5068(2) 0.4624(2) 0.1680(2) 0.0624(12) Uani d . 1 A .
    H H23 0.5300 0.5138 0.1835 0.075 Uiso calc R 1 . .
    C C24 0.4341(2) 0.4535(2) 0.16102(19) 0.0599(11) Uani d . 1 . .
    H H24 0.4067 0.4984 0.1725 0.072 Uiso calc R 1 A .
    C C25 0.3241(2) 0.3602(3) 0.12752(19) 0.0544(11) Uani d . 1 . .
    H H25 0.2937 0.4016 0.1395 0.065 Uiso calc R 1 A .
    C C26 0.2952(2) 0.2867(3) 0.10224(18) 0.0510(10) Uani d . 1 A .
    H H26 0.2449 0.2773 0.0968 0.061 Uiso calc R 1 . .
    C C27 0.3129(2) 0.1444(2) 0.05552(16) 0.0463(9) Uani d . 1 . .
    H H27 0.2629 0.1311 0.0477 0.056 Uiso calc R 1 . .
    C C28 0.35988(19) 0.0882(2) 0.03984(15) 0.0426(9) Uani d . 1 A .
    H H28 0.3425 0.0360 0.0198 0.051 Uiso calc R 1 . .
    C C29 0.43328(18) 0.1067(2) 0.05305(15) 0.0360(8) Uani d . 1 . .
    H H29 0.4654 0.0660 0.0429 0.043 Uiso calc R 1 A .
    C C211 0.41307(18) 0.23714(19) 0.09395(15) 0.0350(8) Uani d . 1 . .
    C C212 0.33884(18) 0.2222(2) 0.08329(16) 0.0399(8) Uani d . 1 A .
    C C213 0.4434(2) 0.3146(2) 0.12002(17) 0.0389(9) Uani d . 1 A .
    C C214 0.3998(2) 0.3778(2) 0.13687(18) 0.0483(10) Uani d . 1 A .
    N N31 0.6636(6) 0.2582(7) 0.1407(6) 0.031(2) Uani d PU 0.564(7) A 1
    N N310 0.5705(5) 0.2612(7) 0.0210(5) 0.035(3) Uani d PU 0.564(7) A 1
    C C32 0.7087(5) 0.2574(5) 0.2032(5) 0.033(2) Uani d PU 0.564(7) A 1
    H H32 0.6933 0.2324 0.2401 0.040 Uiso calc PR 0.564(7) A 1
    C C33 0.7776(4) 0.2919(4) 0.2163(5) 0.044(2) Uani d PU 0.564(7) A 1
    H H33 0.8085 0.2913 0.2615 0.053 Uiso calc PR 0.564(7) A 1
    C C34 0.8004(5) 0.3272(5) 0.1617(5) 0.047(2) Uani d PU 0.564(7) A 1
    H H34 0.8476 0.3504 0.1701 0.057 Uiso calc PR 0.564(7) A 1
    C C35 0.7737(5) 0.3618(5) 0.0367(5) 0.055(2) Uani d PU 0.564(7) A 1
    H H35 0.8204 0.3850 0.0409 0.066 Uiso calc PR 0.564(7) A 1
    C C36 0.7251(6) 0.3612(6) -0.0275(6) 0.039(3) Uani d PU 0.564(7) A 1
    H H36 0.7385 0.3839 -0.0664 0.047 Uiso calc PR 0.564(7) A 1
    C C37 0.6025(6) 0.3233(5) -0.0955(6) 0.040(3) Uani d PU 0.564(7) A 1
    H H37 0.6133 0.3454 -0.1359 0.049 Uiso calc PR 0.564(7) A 1
    C C38 0.5362(6) 0.2908(6) -0.1014(5) 0.044(3) Uani d PU 0.564(7) A 1
    H H38 0.5009 0.2891 -0.1442 0.053 Uiso calc PR 0.564(7) A 1
    C C39 0.5221(6) 0.2586(6) -0.0387(7) 0.040(3) Uani d PU 0.564(7) A 1
    H H39 0.4761 0.2346 -0.0405 0.048 Uiso calc PR 0.564(7) A 1
    C C311 0.6369(6) 0.2943(6) 0.0240(6) 0.031(2) Uani d PU 0.564(7) A 1
    C C312 0.6559(5) 0.3268(5) -0.0347(5) 0.043(2) Uani d PU 0.564(7) A 1
    C C313 0.6864(5) 0.2935(5) 0.0882(5) 0.030(2) Uani d PU 0.564(7) A 1
    C C314 0.7563(6) 0.3295(6) 0.0956(7) 0.044(3) Uani d PU 0.564(7) A 1
    N N41 0.6498(7) 0.2667(8) 0.1181(6) 0.028(3) Uani d PU 0.436(7) A 2
    N N410 0.5493(6) 0.2525(7) 0.0028(7) 0.018(3) Uani d PU 0.436(7) A 2
    C C42 0.6982(8) 0.2744(8) 0.1776(8) 0.035(3) Uani d PU 0.436(7) A 2
    H H42 0.6870 0.2526 0.2179 0.042 Uiso calc PR 0.436(7) A 2
    C C43 0.7660(7) 0.3137(7) 0.1840(6) 0.050(3) Uani d PU 0.436(7) A 2
    H H43 0.7997 0.3188 0.2275 0.059 Uiso calc PR 0.436(7) A 2
    C C44 0.7813(8) 0.3439(8) 0.1257(8) 0.045(4) Uani d PU 0.436(7) A 2
    H H44 0.8265 0.3705 0.1288 0.054 Uiso calc PR 0.436(7) A 2
    C C45 0.7465(8) 0.3656(8) -0.0006(7) 0.032(3) Uani d PU 0.436(7) A 2
    H H45 0.7916 0.3908 -0.0007 0.039 Uiso calc PR 0.436(7) A 2
    C C46 0.6920(6) 0.3563(6) -0.0629(6) 0.043(3) Uani d PU 0.436(7) A 2
    H H46 0.7007 0.3760 -0.1049 0.051 Uiso calc PR 0.436(7) A 2
    C C47 0.5692(6) 0.3078(5) -0.1235(5) 0.028(2) Uani d PU 0.436(7) A 2
    H H47 0.5749 0.3263 -0.1670 0.033 Uiso calc PR 0.436(7) A 2
    C C48 0.5031(6) 0.2692(5) -0.1197(5) 0.030(3) Uani d P 0.436(7) A 2
    H H48 0.4646 0.2613 -0.1596 0.036 Uiso calc PR 0.436(7) A 2
    C C49 0.4970(6) 0.2433(7) -0.0544(6) 0.024(3) Uani d PU 0.436(7) A 2
    H H49 0.4531 0.2178 -0.0510 0.028 Uiso calc PR 0.436(7) A 2
    C C411 0.6122(6) 0.2902(7) -0.0022(5) 0.022(3) Uani d PU 0.436(7) A 2
    C C412 0.6271(7) 0.3193(7) -0.0634(7) 0.026(3) Uani d PU 0.436(7) A 2
    C C413 0.6660(7) 0.2989(7) 0.0601(7) 0.022(3) Uani d PU 0.436(7) A 2
    C C414 0.7325(6) 0.3367(6) 0.0621(6) 0.039(3) Uani d PU 0.436(7) A 2
    O O1W 0.6457(4) 0.7548(4) 0.1543(4) 0.100(3) Uani d P 0.436(7) . .
    H H1W1 0.6124 0.7788 0.1722 0.151 Uiso d PR 0.436(7) . .
    H H2W1 0.6747 0.7172 0.1801 0.151 Uiso d PR 0.436(7) . .
    O O2W 0.5591(3) 0.9356(3) 0.3840(2) 0.0523(13) Uani d P 0.50 . .
    H H1W2 0.5316 0.9036 0.3515 0.078 Uiso d PR 0.50 . .
    H H2W2 0.5766 0.9053 0.4218 0.078 Uiso d PR 0.50 . .
    N N1A 0.5016(3) 0.8621(2) 0.2198(3) 0.049(3) Uani d PD 0.50 . .
    O O1A 0.4785(3) 0.8913(3) 0.1606(3) 0.0614(14) Uani d PD 0.50 . .
    O O3A 0.5622(3) 0.8284(4) 0.2365(4) 0.068(2) Uani d PD 0.50 . .
    O O2A 0.4628(4) 0.8674(4) 0.2614(4) 0.057(2) Uani d PD 0.50 . .
    N N1B 0.6857(2) 0.59657(18) 0.2473(2) 0.048(2) Uani d PD 0.638(5) . .
    O O1B 0.7153(2) 0.5660(3) 0.3032(2) 0.0703(16) Uani d PD 0.638(5) . .
    O O2B 0.7167(2) 0.6131(3) 0.2001(2) 0.0760(19) Uani d PD 0.638(5) . .
    O O3B 0.61938(16) 0.61223(18) 0.23738(16) 0.0812(9) Uani d D 1 . .
    N N1B' 0.6789(3) 0.5763(5) 0.2429(3) 0.094(7) Uani d PD 0.362(5) . .
    O O1B' 0.6916(5) 0.5007(5) 0.2524(6) 0.109(4) Uani d PD 0.362(5) . .
    O O2B' 0.7299(4) 0.6227(5) 0.2381(6) 0.0812(9) Uani d PD 0.36 . .
    O O1C 0.63865(16) 0.65745(17) 0.06206(18) 0.0926(12) Uani d P 0.638(5) B 3
    H H1C 0.6402 0.6763 0.1005 0.139 Uiso d R 1 B 3
    C C1C 0.5942(5) 0.5902(3) 0.0510(4) 0.0423(18) Uani d P 0.638(5) B 3
    H H1CA 0.5725 0.5822 0.0890 0.051 Uiso d PR 0.638(5) B 3
    H H1CB 0.5559 0.6005 0.0105 0.051 Uiso d PR 0.638(5) B 3
    C C2C 0.6330(5) 0.5106(4) 0.0399(5) 0.071(3) Uani d P 0.638(5) B 3
    H H2CC 0.5994 0.4649 0.0311 0.085 Uiso d PR 0.638(5) B 3
    H H2CB 0.6706 0.4991 0.0805 0.085 Uiso d PR 0.638(5) B 3
    H H2CA 0.6538 0.5177 0.0012 0.085 Uiso d PR 0.638(5) B 3
    O O1C' 0.63865(16) 0.65745(17) 0.06206(18) 0.0926(12) Uani d P 0.36 B 4
    C C1C' 0.6312(13) 0.5609(18) 0.0484(13) 0.115(5) Uani d P 0.362(5) B 4
    H H1CD 0.6654 0.5455 0.0218 0.138 Uiso d PR 0.362(5) B 4
    H H1CC 0.6462 0.5327 0.0925 0.138 Uiso d PR 0.362(5) B 4
    C C2C' 0.5692(10) 0.5325(16) 0.0177(9) 0.115(5) Uani d P 0.362(5) B 4
    H H2CF 0.5727 0.4730 0.0135 0.172 Uiso d PR 0.362(5) B 4
    H H2CD 0.5542 0.5570 -0.0274 0.172 Uiso d PR 0.362(5) B 4
    H H2CE 0.5344 0.5454 0.0436 0.172 Uiso d PR 0.362(5) B 4
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s 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 N11 . 1.887(3) y
    Co1 N12 . 1.911(2) y
    Co1 N21 . 1.995(3) y
    Co1 N31 . 2.036(12) y
    Co1 N41 . 1.848(14) y
    Co1 N210 . 1.943(3) y
    Co1 N310 . 1.894(11) y
    Co1 N410 . 2.097(13) y
    N11 C11 . 1.296(4) ?
    N11 O11 . 1.342(3) y
    N12 O12 . 1.287(3) y
    N12 C12 . 1.299(4) ?
    O11 H1O . 1.2087 ?
    C11 C12 . 1.452(4) ?
    C11 C13 . 1.496(4) ?
    C12 C14 . 1.488(4) ?
    C13 H13C . 0.9800 ?
    C13 H13B . 0.9800 ?
    C13 H13A . 0.9800 ?
    C14 H14B . 0.9800 ?
    C14 H14A . 0.9800 ?
    C14 H14C . 0.9800 ?
    N21 C22 . 1.329(4) ?
    N21 C213 . 1.361(4) ?
    N210 C29 . 1.332(4) ?
    N210 C211 . 1.361(4) ?
    C22 C23 . 1.395(5) ?
    C22 H22 . 0.9500 ?
    C23 C24 . 1.365(5) ?
    C23 H23 . 0.9500 ?
    C24 C214 . 1.404(5) ?
    C24 H24 . 0.9500 ?
    C25 C26 . 1.344(5) ?
    C25 C214 . 1.436(5) ?
    C25 H25 . 0.9500 ?
    C26 C212 . 1.435(5) ?
    C26 H26 . 0.9500 ?
    C27 C28 . 1.361(5) ?
    C27 C212 . 1.404(5) ?
    C27 H27 . 0.9500 ?
    C28 C29 . 1.390(4) ?
    C28 H28 . 0.9500 ?
    C29 H29 . 0.9500 ?
    C211 C212 . 1.399(4) ?
    C211 C213 . 1.413(4) ?
    C213 C214 . 1.403(4) ?
    N31 C32 . 1.330(14) ?
    N31 C313 . 1.357(13) ?
    N310 C39 . 1.316(15) ?
    N310 C311 . 1.360(13) ?
    C32 C33 . 1.389(12) ?
    C32 H32 . 0.9500 ?
    C33 C34 . 1.392(12) ?
    C33 H33 . 0.9500 ?
    C34 C314 . 1.381(14) ?
    C34 H34 . 0.9500 ?
    C35 C36 . 1.386(13) ?
    C35 C314 . 1.400(12) ?
    C35 H35 . 0.9500 ?
    C36 C312 . 1.403(13) ?
    C36 H36 . 0.9500 ?
    C37 C38 . 1.345(12) ?
    C37 C312 . 1.382(13) ?
    C37 H37 . 0.9500 ?
    C38 C39 . 1.442(15) ?
    C38 H38 . 0.9500 ?
    C39 H39 . 0.9500 ?
    C311 C313 . 1.393(13) ?
    C311 C312 . 1.412(12) ?
    C313 C314 . 1.425(14) ?
    N41 C42 . 1.319(19) ?
    N41 C413 . 1.375(17) ?
    N410 C49 . 1.327(18) ?
    N410 C411 . 1.369(16) ?
    C42 C43 . 1.415(18) ?
    C42 H42 . 0.9500 ?
    C43 C44 . 1.359(16) ?
    C43 H43 . 0.9500 ?
    C44 C414 . 1.383(17) ?
    C44 H44 . 0.9500 ?
    C45 C414 . 1.424(16) ?
    C45 C46 . 1.420(16) ?
    C45 H45 . 0.9500 ?
    C46 C412 . 1.370(15) ?
    C46 H46 . 0.9500 ?
    C47 C48 . 1.423(14) ?
    C47 C412 . 1.429(16) ?
    C47 H47 . 0.9500 ?
    C48 C49 . 1.402(15) ?
    C48 H48 . 0.9500 ?
    C49 H49 . 0.9500 ?
    C411 C412 . 1.404(16) ?
    C411 C413 . 1.412(16) ?
    C413 C414 . 1.395(15) ?
    O1W H1W1 . 0.8900 ?
    O1W H2W1 . 0.8900 ?
    O2W O1A 2_655 1.223(6) ?
    O2W H1W2 . 0.8900 ?
    O2W H2W2 . 0.8900 ?
    N1A O3A . 1.243(5) ?
    N1A O2A . 1.247(5) ?
    N1A O1A . 1.248(5) ?
    N1B O1B . 1.223(4) ?
    N1B O3B . 1.255(4) ?
    N1B O2B . 1.260(4) ?
    O1B N1B' . 1.245(6) ?
    O3B N1B' . 1.252(5) ?
    N1B' O1B' . 1.241(5) ?
    N1B' O2B' . 1.246(5) ?
    O1C C1C . 1.354(7) ?
    O1C H1C . 0.8200 ?
    C1C C2C . 1.518(10) ?
    C1C H1CA . 0.9600 ?
    C1C H1CB . 0.9606 ?
    C2C H2CC . 0.9600 ?
    C2C H2CB . 0.9603 ?
    C2C H2CA . 0.9599 ?
    C2C H1CD . 0.9674 ?
    C1C' C2C' . 1.27(3) ?
    C1C' H1CD . 0.9700 ?
    C1C' H1CC . 0.9700 ?
    C2C' H2CF . 0.9600 ?
    C2C' H2CD . 0.9600 ?
    C2C' H2CE . 0.9600 ?
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
    N11 Co1 N12 . . 82.36(11) no
    N11 Co1 N21 . . 92.80(11) no
    N11 Co1 N31 . . 85.6(3) no
    N11 Co1 N41 . . 98.6(4) no
    N11 Co1 N210 . . 90.77(10) no
    N11 Co1 N310 . . 168.0(3) yes
    N11 Co1 N410 . . 174.2(3) yes
    N12 Co1 N21 . . 172.92(10) yes
    N12 Co1 N31 . . 90.6(3) no
    N12 Co1 N41 . . 94.1(4) no
    N12 Co1 N210 . . 91.43(11) no
    N12 Co1 N410 . . 92.0(3) no
    N21 Co1 N31 . . 94.2(3) no
    N21 Co1 N41 . . 91.8(4) no
    N21 Co1 N410 . . 92.7(3) no
    N41 Co1 N210 . . 169.7(4) yes
    N41 Co1 N410 . . 82.9(5) no
    N310 Co1 N12 . . 94.2(3) no
    N310 Co1 N210 . . 100.8(3) no
    N310 Co1 N21 . . 91.6(3) no
    N210 Co1 N21 . . 83.44(11) no
    N310 Co1 N31 . . 83.0(4) no
    N210 Co1 N31 . . 175.5(3) yes
    N210 Co1 N410 . . 88.2(3) no
    C11 N11 O11 . . 120.4(3) ?
    C11 N11 Co1 . . 115.5(2) ?
    O11 N11 Co1 . . 123.6(2) ?
    O12 N12 C12 . . 123.3(2) ?
    O12 N12 Co1 . . 122.14(18) ?
    C12 N12 Co1 . . 114.5(2) ?
    N11 O11 H1O . . 105.6 ?
    N11 C11 C12 . . 113.8(3) ?
    N11 C11 C13 . . 123.6(3) ?
    C12 C11 C13 . . 122.7(3) ?
    N12 C12 C11 . . 113.9(3) ?
    N12 C12 C14 . . 120.9(3) ?
    C11 C12 C14 . . 125.2(3) ?
    C11 C13 H13C . . 109.5 ?
    C11 C13 H13B . . 109.5 ?
    H13C C13 H13B . . 109.5 ?
    C11 C13 H13A . . 109.5 ?
    H13C C13 H13A . . 109.5 ?
    H13B C13 H13A . . 109.5 ?
    C12 C14 H14B . . 109.5 ?
    C12 C14 H14A . . 109.5 ?
    H14B C14 H14A . . 109.5 ?
    C12 C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    C22 N21 C213 . . 118.4(3) ?
    C22 N21 Co1 . . 130.7(3) ?
    C213 N21 Co1 . . 110.8(2) ?
    C29 N210 C211 . . 118.2(3) ?
    C29 N210 Co1 . . 129.0(2) ?
    C211 N210 Co1 . . 112.7(2) ?
    N21 C22 C23 . . 122.3(4) ?
    N21 C22 H22 . . 118.8 ?
    C23 C22 H22 . . 118.8 ?
    C24 C23 C22 . . 119.5(4) ?
    C24 C23 H23 . . 120.3 ?
    C22 C23 H23 . . 120.3 ?
    C23 C24 C214 . . 120.0(3) ?
    C23 C24 H24 . . 120.0 ?
    C214 C24 H24 . . 120.0 ?
    C26 C25 C214 . . 121.7(3) ?
    C26 C25 H25 . . 119.1 ?
    C214 C25 H25 . . 119.1 ?
    C25 C26 C212 . . 121.3(3) ?
    C25 C26 H26 . . 119.3 ?
    C212 C26 H26 . . 119.3 ?
    C28 C27 C212 . . 119.4(3) ?
    C28 C27 H27 . . 120.3 ?
    C212 C27 H27 . . 120.3 ?
    C27 C28 C29 . . 120.3(3) ?
    C27 C28 H28 . . 119.8 ?
    C29 C28 H28 . . 119.8 ?
    N210 C29 C28 . . 121.9(3) ?
    N210 C29 H29 . . 119.0 ?
    C28 C29 H29 . . 119.0 ?
    N210 C211 C212 . . 122.9(3) ?
    N210 C211 C213 . . 116.2(3) ?
    C212 C211 C213 . . 120.9(3) ?
    C211 C212 C27 . . 117.2(3) ?
    C211 C212 C26 . . 117.8(3) ?
    C27 C212 C26 . . 125.0(3) ?
    N21 C213 C214 . . 122.8(3) ?
    N21 C213 C211 . . 116.5(3) ?
    C214 C213 C211 . . 120.7(3) ?
    C213 C214 C24 . . 116.9(3) ?
    C213 C214 C25 . . 117.6(3) ?
    C24 C214 C25 . . 125.6(3) ?
    C32 N31 C313 . . 118.3(10) ?
    C32 N31 Co1 . . 131.8(7) ?
    C313 N31 Co1 . . 109.8(7) ?
    C39 N310 C311 . . 119.2(11) ?
    C39 N310 Co1 . . 126.5(8) ?
    C311 N310 Co1 . . 114.2(7) ?
    N31 C32 C33 . . 122.4(9) ?
    N31 C32 H32 . . 118.8 ?
    C33 C32 H32 . . 118.8 ?
    C32 C33 C34 . . 118.6(8) ?
    C32 C33 H33 . . 120.7 ?
    C34 C33 H33 . . 120.7 ?
    C314 C34 C33 . . 121.8(9) ?
    C314 C34 H34 . . 119.1 ?
    C33 C34 H34 . . 119.1 ?
    C36 C35 C314 . . 122.3(10) ?
    C36 C35 H35 . . 118.9 ?
    C314 C35 H35 . . 118.9 ?
    C35 C36 C312 . . 119.5(8) ?
    C35 C36 H36 . . 120.2 ?
    C312 C36 H36 . . 120.2 ?
    C38 C37 C312 . . 124.3(10) ?
    C38 C37 H37 . . 117.9 ?
    C312 C37 H37 . . 117.9 ?
    C37 C38 C39 . . 115.9(9) ?
    C37 C38 H38 . . 122.1 ?
    C39 C38 H38 . . 122.1 ?
    N310 C39 C38 . . 122.6(10) ?
    N310 C39 H39 . . 118.7 ?
    C38 C39 H39 . . 118.7 ?
    N310 C311 C313 . . 116.6(9) ?
    N310 C311 C312 . . 122.4(11) ?
    C313 C311 C312 . . 121.0(9) ?
    C37 C312 C36 . . 125.0(9) ?
    C37 C312 C311 . . 115.7(9) ?
    C36 C312 C311 . . 119.3(9) ?
    N31 C313 C311 . . 116.3(9) ?
    N31 C313 C314 . . 124.0(9) ?
    C311 C313 C314 . . 119.7(9) ?
    C34 C314 C35 . . 126.9(11) ?
    C34 C314 C313 . . 114.9(8) ?
    C35 C314 C313 . . 118.2(11) ?
    C42 N41 C413 . . 118.2(13) ?
    C42 N41 Co1 . . 125.4(10) ?
    C413 N41 Co1 . . 116.4(9) ?
    C49 N410 C411 . . 118.0(11) ?
    C49 N410 Co1 . . 133.4(8) ?
    C411 N410 Co1 . . 108.6(8) ?
    N41 C42 C43 . . 122.8(12) ?
    N41 C42 H42 . . 118.6 ?
    C43 C42 H42 . . 118.6 ?
    C44 C43 C42 . . 117.8(12) ?
    C44 C43 H43 . . 121.1 ?
    C42 C43 H43 . . 121.1 ?
    C43 C44 C414 . . 121.4(13) ?
    C43 C44 H44 . . 119.3 ?
    C414 C44 H44 . . 119.3 ?
    C414 C45 C46 . . 118.9(11) ?
    C414 C45 H45 . . 120.5 ?
    C46 C45 H45 . . 120.5 ?
    C412 C46 C45 . . 121.0(11) ?
    C412 C46 H46 . . 119.5 ?
    C45 C46 H46 . . 119.5 ?
    C48 C47 C412 . . 121.3(9) ?
    C48 C47 H47 . . 119.3 ?
    C412 C47 H47 . . 119.3 ?
    C49 C48 C47 . . 117.2(9) ?
    C49 C48 H48 . . 121.4 ?
    C47 C48 H48 . . 121.4 ?
    N410 C49 C48 . . 123.6(11) ?
    N410 C49 H49 . . 118.2 ?
    C48 C49 H49 . . 118.2 ?
    N410 C411 C412 . . 125.5(10) ?
    N410 C411 C413 . . 115.9(10) ?
    C412 C411 C413 . . 118.6(11) ?
    C46 C412 C411 . . 121.0(12) ?
    C46 C412 C47 . . 124.7(12) ?
    C411 C412 C47 . . 114.3(10) ?
    N41 C413 C414 . . 122.1(13) ?
    N41 C413 C411 . . 116.2(11) ?
    C414 C413 C411 . . 121.6(11) ?
    C44 C414 C413 . . 117.5(11) ?
    C44 C414 C45 . . 123.6(11) ?
    C413 C414 C45 . . 118.9(11) ?
    H1W1 O1W H2W1 . . 117.4 ?
    O3A N1A O2A . . 121.0(7) ?
    O3A N1A O1A . . 120.3(6) ?
    O2A N1A O1A . . 118.7(6) ?
    O1B N1B O3B . . 116.3(4) ?
    O1B N1B O2B . . 125.0(5) ?
    O3B N1B O2B . . 118.7(5) ?
    O1B' N1B' O2B' . . 117.9(6) ?
    O1B' N1B' O3B . . 126.9(7) ?
    O2B' N1B' O3B . . 115.3(7) ?
    C1C O1C H1C . . 108.7 ?
    O1C C1C C2C . . 112.6(8) ?
    O1C C1C H1CA . . 110.6 ?
    C2C C1C H1CA . . 108.9 ?
    O1C C1C H1CB . . 108.4 ?
    C2C C1C H1CB . . 108.5 ?
    H1CA C1C H1CB . . 107.7 ?
    O1C C1C H1CC . . 95.7 ?
    C1C C2C H2CC . . 109.9 ?
    C1C C2C H2CB . . 109.1 ?
    H2CC C2C H2CB . . 109.5 ?
    C1C C2C H2CA . . 109.5 ?
    H2CC C2C H2CA . . 109.5 ?
    H2CB C2C H2CA . . 109.5 ?
    C2C' C1C' H2CB . . 108.5 ?
    H1CA C1C' H2CB . . 107.7 ?
    H1CB C1C' H2CA . . 106.6 ?
    C2C' C1C' H1CD . . 108.4 ?
    C2C' C1C' H1CC . . 107.6 ?
    H2CA C1C' H1CC . . 109.2 ?
    H1CD C1C' H1CC . . 107.0 ?
    C1C' C2C' H2CF . . 108.8 ?
    C1C' C2C' H2CD . . 109.4 ?
    H2CF C2C' H2CD . . 109.5 ?
    C1C' C2C' H2CE . . 110.2 ?
    H2CF C2C' H2CE . . 109.5 ?
    H2CD C2C' H2CE . . 109.5 ?
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
    O11 H1O O11 2_655 1.209 1.209 2.409(4) 170
    O1W H1W1 O3A . 0.89 1.95 2.816(9) 163
    O1W H2W1 O2B . 0.89 1.85 2.684(9) 155
    O1W H2W1 O2B' . 0.89 2.04 2.921(13) 173
    O1W H2W1 O3B . 0.89 2.42 2.940(8) 118
    O2W H1W2 O2A . 0.89 2.03 2.890(9) 161
    O2W H2W2 O12 6_566 0.89 2.10 2.845(5) 140
    O1C H1C O1W . 0.82 1.64 2.395(7) 151
    O1C H1C O2B . 0.82 2.38 2.884(6) 120
data_II
_audit_creation_method     SHELXL97
_chemical_name_systematic
;
[N-hydroxy-N'-oxidobutane-2,3-diimine(1-)-
κ²N,N']bis(1,10-phenanthroline-
κ²N,N)cobalt(III) dinitrate ethanol monosolvate 0.4-hydrate
;
_chemical_name_common     ?
_chemical_formula_moiety
                            'C28 H23 Co N6 O2 2+ , 2N O3 - , C2 H6 O , 0.40H2 O'
_chemical_formula_sum     'C30 H29.80 Co N8 O9.40'
_chemical_formula_iupac
                  '[Co (C4 H7 N2 O2) (C12 H8 N2)2] (N O3)2 , C2 H6 O , 0.40H2 O'
_chemical_formula_weight     711.79
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
_symmetry_space_group_name_Hall     '-P 2ybc'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x, -y-1/2, z-1/2'
_cell_length_a     13.75870(10)
_cell_length_b     11.97630(10)
_cell_length_c     18.2055(2)
_cell_angle_alpha     90.00
_cell_angle_beta     96.7440(10)
_cell_angle_gamma     90.00
_cell_volume     2979.11(5)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     8290
_cell_measurement_theta_min     4.64
_cell_measurement_theta_max     65.24
_cell_measurement_temperature     130(2)
_exptl_crystal_description     block
_exptl_crystal_colour     dark-red
_exptl_crystal_size_max     0.10
_exptl_crystal_size_mid     0.10
_exptl_crystal_size_min     0.05
_exptl_crystal_density_diffrn     1.587
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1472
_exptl_absorpt_coefficient_mu     5.150
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     'CrysAlis Pro (Oxford Diffraction, 2009)'
_exptl_absorpt_correction_T_min     0.611
_exptl_absorpt_correction_T_max     0.810
_exptl_special_details
;
;
_diffrn_ambient_temperature     130(2)
_diffrn_radiation_type     CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source     'Nova Cu X-ray Source'
_diffrn_radiation_monochromator     mirror
_diffrn_measurement_device_type     'Oxford SuperNova'
_diffrn_measurement_method     ω
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     14572
_diffrn_reflns_av_R_equivalents     0.0212
_diffrn_reflns_av_sigmaI/netI     0.0247
_diffrn_reflns_theta_min     6.48
_diffrn_reflns_theta_max     66.60
_diffrn_reflns_theta_full     66.60
_diffrn_measured_fraction_theta_max     0.997
_diffrn_measured_fraction_theta_full     0.997
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_h_max     15
_diffrn_reflns_limit_k_min     -14
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_l_min     -21
_diffrn_reflns_limit_l_max     18
_diffrn_standards_number     0
_diffrn_standards_interval_count     0
_diffrn_standards_interval_time     0
_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 >
σ(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     5254
_reflns_number_gt     4545
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0438
_refine_ls_R_factor_gt     0.0381
_refine_ls_wR_factor_gt     0.1067
_refine_ls_wR_factor_ref     0.1090
_refine_ls_goodness_of_fit_ref     1.060
_refine_ls_restrained_S_all     1.060
_refine_ls_number_reflns     5254
_refine_ls_number_parameters     488
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
               'calc w = 1/[σ²(Fo²)+(0.0786P)²] 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     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     0.788
_refine_diff_density_min     -0.486
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
loop_
    _atom_type_symbol
    _atom_type_description
    _atom_type_scat_dispersion_real
    _atom_type_scat_dispersion_imag
    _atom_type_scat_source
    'C' 'C' 0.0181 0.0091
                         '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'
    'O' 'O' 0.0492 0.0322
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Co' 'Co' -2.3653 3.6143
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'N' 'N' 0.0311 0.0180
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_cell_refinement     'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction     'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae et al.,
2006)
;
_computing_publication_material     'SHELXL97 (Sheldrick, 2008)'
loop_
    _atom_site_type_symbol
    _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
    Co Co1 0.27764(2) 0.25578(3) 0.538389(18) 0.01733(12) Uani d . 1 . .
    N N11 0.33983(12) 0.20189(16) 0.63104(10) 0.0230(4) Uani d . 1 . .
    N N12 0.32710(13) 0.39383(15) 0.57754(10) 0.0219(4) Uani d . 1 . .
    O O11 0.33595(12) 0.09908(13) 0.64919(9) 0.0298(4) Uani d . 1 . .
    O O12 0.30142(11) 0.49779(13) 0.54848(9) 0.0273(3) Uani d . 1 . .
    H H1O 0.3309 0.4967 0.5031 0.041 Uiso d R 1 . .
    C C11 0.38522(15) 0.2794(2) 0.67364(12) 0.0246(5) Uani d . 1 . .
    C C12 0.37376(15) 0.3909(2) 0.64370(12) 0.0239(5) Uani d . 1 . .
    C C13 0.43912(19) 0.2514(2) 0.74724(14) 0.0341(6) Uani d . 1 . .
    H H13A 0.4273 0.1731 0.7590 0.051 Uiso calc R 1 . .
    H H13B 0.4162 0.2995 0.7852 0.051 Uiso calc R 1 . .
    H H13C 0.5094 0.2632 0.7459 0.051 Uiso calc R 1 . .
    C C14 0.40974(18) 0.4922(2) 0.68611(14) 0.0329(5) Uani d . 1 . .
    H H14A 0.4146 0.5546 0.6518 0.049 Uiso calc R 1 . .
    H H14B 0.4743 0.4770 0.7130 0.049 Uiso calc R 1 . .
    H H14C 0.3639 0.5118 0.7214 0.049 Uiso calc R 1 . .
    N N21 0.23646(12) 0.10583(15) 0.50447(10) 0.0212(4) Uani d . 1 . .
    N N210 0.39475(13) 0.22169(15) 0.49223(10) 0.0194(4) Uani d . 1 . .
    C C22 0.15771(16) 0.0475(2) 0.51613(13) 0.0268(5) Uani d . 1 . .
    H H22 0.1117 0.0794 0.5451 0.032 Uiso calc R 1 . .
    C C23 0.14067(17) -0.0595(2) 0.48700(14) 0.0322(5) Uani d . 1 . .
    H H23 0.0837 -0.0993 0.4965 0.039 Uiso calc R 1 . .
    C C24 0.20560(17) -0.1073(2) 0.44483(14) 0.0308(5) Uani d . 1 . .
    H H24 0.1931 -0.1793 0.4238 0.037 Uiso calc R 1 . .
    C C25 0.36629(17) -0.0910(2) 0.39240(12) 0.0268(5) Uani d . 1 . .
    H H25 0.3582 -0.1618 0.3689 0.032 Uiso calc R 1 . .
    C C26 0.44866(16) -0.0315(2) 0.38706(12) 0.0259(5) Uani d . 1 . .
    H H26 0.4979 -0.0618 0.3604 0.031 Uiso calc R 1 . .
    C C27 0.54796(15) 0.1425(2) 0.41856(12) 0.0245(5) Uani d . 1 . .
    H H27 0.6007 0.1165 0.3938 0.029 Uiso calc R 1 . .
    C C28 0.55299(16) 0.24435(19) 0.45255(13) 0.0259(5) Uani d . 1 . .
    H H28 0.6096 0.2895 0.4514 0.031 Uiso calc R 1 . .
    C C29 0.47513(15) 0.2829(2) 0.48922(12) 0.0229(5) Uani d . 1 . .
    H H29 0.4798 0.3541 0.5123 0.028 Uiso calc R 1 . .
    C C211 0.38910(15) 0.12048(18) 0.45852(11) 0.0202(4) Uani d . 1 . .
    C C212 0.46322(15) 0.07603(19) 0.42064(11) 0.0220(4) Uani d . 1 . .
    C C213 0.30284(15) 0.05768(18) 0.46455(11) 0.0201(4) Uani d . 1 . .
    C C214 0.29085(16) -0.04875(19) 0.43308(12) 0.0243(5) Uani d . 1 . .
    N N31 0.15500(13) 0.28273(15) 0.57786(10) 0.0208(4) Uani d . 1 . .
    N N310 0.20755(12) 0.31986(15) 0.44583(10) 0.0201(4) Uani d . 1 . .
    C C32 0.13286(17) 0.26652(19) 0.64601(13) 0.0259(5) Uani d . 1 . .
    H H32 0.1822 0.2404 0.6829 0.031 Uiso calc R 1 . .
    C C33 0.03914(17) 0.2868(2) 0.66512(14) 0.0289(5) Uani d . 1 . .
    H H33 0.0258 0.2752 0.7146 0.035 Uiso calc R 1 . .
    C C34 -0.03353(16) 0.32310(19) 0.61295(13) 0.0271(5) Uani d . 1 . .
    H H34 -0.0975 0.3363 0.6257 0.032 Uiso calc R 1 . .
    C C35 -0.08169(16) 0.3810(2) 0.48076(14) 0.0293(5) Uani d . 1 . .
    H H35 -0.1477 0.3933 0.4892 0.035 Uiso calc R 1 . .
    C C36 -0.05421(17) 0.4018(2) 0.41285(14) 0.0309(5) Uani d . 1 . .
    H H36 -0.1013 0.4289 0.3747 0.037 Uiso calc R 1 . .
    C C37 0.07954(18) 0.40794(19) 0.32944(13) 0.0293(5) Uani d . 1 . .
    H H37 0.0369 0.4376 0.2894 0.035 Uiso calc R 1 . .
    C C38 0.17582(18) 0.38799(19) 0.32209(13) 0.0284(5) Uani d . 1 . .
    H H38 0.2008 0.4055 0.2770 0.034 Uiso calc R 1 . .
    C C39 0.23787(16) 0.34177(18) 0.38096(12) 0.0232(5) Uani d . 1 . .
    H H39 0.3038 0.3257 0.3740 0.028 Uiso calc R 1 . .
    C C311 0.11197(15) 0.34096(17) 0.45414(12) 0.0215(4) Uani d . 1 . .
    C C312 0.04459(16) 0.38378(18) 0.39748(13) 0.0261(5) Uani d . 1 . .
    C C313 0.08333(15) 0.32022(18) 0.52499(12) 0.0207(4) Uani d . 1 . .
    C C314 -0.01234(16) 0.34068(18) 0.54007(13) 0.0240(5) Uani d . 1 . .
    O O1W 0.0446(5) 1.0163(6) 0.6486(3) 0.0556(17) Uani d P 0.403(6) A 1
    H H1W1 -0.0218 0.9745 0.6548 0.28(11) Uiso d PR 0.403(6) A 1
    N N1A 0.34885(14) 0.59349(18) 0.39045(11) 0.0302(5) Uani d . 1 B 1
    O O1A 0.39449(12) 0.51624(14) 0.42903(9) 0.0309(4) Uani d . 1 B 1
    O O3A 0.38139(19) 0.6285(2) 0.33571(14) 0.0762(9) Uani d . 1 B 1
    O O2A 0.27349(12) 0.63370(15) 0.41027(11) 0.0381(4) Uani d . 1 B 1
    N N1B' 0.17408(13) 0.46618(13) 0.77274(9) 0.024(5) Uani d PG 0.136(4) C 1
    O O1B' 0.20339(10) 0.38169(13) 0.81061(8) 0.0386(6) Uani d PG 0.136(4) C 1
    O O2B' 0.10747(18) 0.52230(15) 0.79232(16) 0.070(6) Uani d PG 0.136(4) C 1
    O O3B' 0.2151(2) 0.4890(2) 0.71829(12) 0.077(7) Uani d PG 0.136(4) C 1
    N N1B 0.17301(10) 0.42181(11) 0.79453(7) 0.0351(8) Uani d PG 0.864(4) C 1
    O O1B 0.14750(18) 0.50887(17) 0.75804(13) 0.0660(11) Uani d PG 0.864(4) C 1
    O O2B 0.11786(12) 0.38301(17) 0.83768(10) 0.0386(6) Uani d PG 0.864(4) C 1
    O O3B 0.25240(11) 0.37478(17) 0.78825(11) 0.0436(6) Uani d PG 0.864(4) C 1
    O O1C 0.1722(5) 0.8724(5) 0.7456(4) 0.068(2) Uani d P 0.403(6) A 1
    H H1C 0.1305 0.9095 0.7035 0.082 Uiso d PR 0.403(6) A 1
    C C1C 0.1745(6) 0.7630(6) 0.7228(5) 0.046(2) Uani d P 0.403(6) A 1
    H H1CA 0.1089 0.7416 0.6987 0.056 Uiso calc PR 0.403(6) A 1
    H H1CB 0.1903 0.7143 0.7666 0.056 Uiso calc PR 0.403(6) A 1
    C C2C 0.2476(6) 0.7448(9) 0.6706(7) 0.075(3) Uani d P 0.403(6) A 1
    H H2CA 0.2199 0.7676 0.6208 0.112 Uiso calc PR 0.403(6) A 1
    H H2CC 0.2652 0.6655 0.6702 0.112 Uiso calc PR 0.403(6) A 1
    H H2CB 0.3062 0.7893 0.6861 0.112 Uiso calc PR 0.403(6) A 1
    O O1D 0.0780(4) 0.9518(6) 0.6599(3) 0.0727(15) Uani d P 0.597(6) A 2
    H H1D 0.0089 0.9434 0.6563 0.073 Uiso d PR 0.597(6) A 2
    C C2D 0.2263(4) 0.8467(7) 0.6737(4) 0.070(2) Uani d P 0.597(6) A 2
    H H2DA 0.2550 0.9216 0.6744 0.104 Uiso calc PR 0.597(6) A 2
    H H2DB 0.2221 0.8162 0.6234 0.104 Uiso calc PR 0.597(6) A 2
    H H2DC 0.2674 0.7980 0.7076 0.104 Uiso calc PR 0.597(6) A 2
    C C1D 0.1272(5) 0.8531(7) 0.6970(4) 0.074(2) Uani d P 0.597(6) A 2
    H H1DA 0.1314 0.8612 0.7514 0.089 Uiso calc PR 0.597(6) A 2
    H H1DB 0.0900 0.7843 0.6825 0.089 Uiso calc PR 0.597(6) A 2
_geom_special_details
;
All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell e.s.d.'s are taken
into account individually in the estimation of e.s.d.'s in distances, angles
and torsion angles; correlations between e.s.d.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell e.s.d.'s is used for estimating e.s.d.'s 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 N11 . 1.9118(18) y
    Co1 N12 . 1.8949(18) y
    Co1 N21 . 1.9609(18) y
    Co1 N31 . 1.9371(18) y
    Co1 N210 . 1.9460(18) y
    Co1 N310 . 1.9942(18) y
    N11 O11 . 1.278(2) y
    N11 C11 . 1.319(3) ?
    N12 C12 . 1.297(3) ?
    N12 O12 . 1.382(2) y
    O12 H1O . 0.9631 ?
    C11 C12 . 1.444(3) ?
    C11 C13 . 1.491(3) ?
    C12 C14 . 1.491(3) ?
    C13 H13A . 0.9800 ?
    C13 H13B . 0.9800 ?
    C13 H13C . 0.9800 ?
    C14 H14A . 0.9800 ?
    C14 H14B . 0.9800 ?
    C14 H14C . 0.9800 ?
    N21 C22 . 1.327(3) ?
    N21 C213 . 1.360(3) ?
    N210 C29 . 1.334(3) ?
    N210 C211 . 1.357(3) ?
    C22 C23 . 1.396(3) ?
    C22 H22 . 0.9500 ?
    C23 C24 . 1.370(3) ?
    C23 H23 . 0.9500 ?
    C24 C214 . 1.405(3) ?
    C24 H24 . 0.9500 ?
    C25 C26 . 1.352(3) ?
    C25 C214 . 1.436(3) ?
    C25 H25 . 0.9500 ?
    C26 C212 . 1.430(3) ?
    C26 H26 . 0.9500 ?
    C27 C28 . 1.366(3) ?
    C27 C212 . 1.416(3) ?
    C27 H27 . 0.9500 ?
    C28 C29 . 1.405(3) ?
    C28 H28 . 0.9500 ?
    C29 H29 . 0.9500 ?
    C211 C212 . 1.402(3) ?
    C211 C213 . 1.420(3) ?
    C213 C214 . 1.399(3) ?
    N31 C32 . 1.326(3) ?
    N31 C313 . 1.370(3) ?
    N310 C39 . 1.324(3) ?
    N310 C311 . 1.365(3) ?
    C32 C33 . 1.396(3) ?
    C32 H32 . 0.9500 ?
    C33 C34 . 1.367(3) ?
    C33 H33 . 0.9500 ?
    C34 C314 . 1.407(3) ?
    C34 H34 . 0.9500 ?
    C35 C36 . 1.358(4) ?
    C35 C314 . 1.438(3) ?
    C35 H35 . 0.9500 ?
    C36 C312 . 1.436(3) ?
    C36 H36 . 0.9500 ?
    C37 C38 . 1.368(3) ?
    C37 C312 . 1.410(3) ?
    C37 H37 . 0.9500 ?
    C38 C39 . 1.403(3) ?
    C38 H38 . 0.9500 ?
    C39 H39 . 0.9500 ?
    C311 C312 . 1.401(3) ?
    C311 C313 . 1.414(3) ?
    C313 C314 . 1.397(3) ?
    O1W H1W1 . 1.0597 ?
    N1A O3A . 1.214(3) ?
    N1A O2A . 1.235(3) ?
    N1A O1A . 1.281(3) ?
    N1B' O2B' . 1.2228 ?
    N1B' O3B' . 1.2274 ?
    N1B' O1B' . 1.2635 ?
    N1B O2B . 1.2445 ?
    N1B O3B . 1.2461 ?
    N1B O1B . 1.2637 ?
    O1C C1C . 1.375(9) ?
    O1C H1C . 1.0056 ?
    C1C C2C . 1.480(14) ?
    C1C H1CA . 0.9900 ?
    C1C H1CB . 0.9900 ?
    C2C H2CA . 0.9800 ?
    C2C H2CC . 0.9800 ?
    C2C H2CB . 0.9800 ?
    O1D C1D . 1.486(11) ?
    O1D H1D . 0.9499 ?
    C2D C1D . 1.477(8) ?
    C2D H2DA . 0.9800 ?
    C2D H2DB . 0.9800 ?
    C2D H2DC . 0.9800 ?
    C1D H1DA . 0.9900 ?
    C1D H1DB . 0.9900 ?
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
    N12 Co1 N11 . . 81.89(8) no
    N12 Co1 N31 . . 90.29(8) no
    N11 Co1 N31 . . 92.76(8) no
    N12 Co1 N210 . . 93.81(8) no
    N11 Co1 N210 . . 90.16(7) no
    N31 Co1 N210 . . 175.27(7) yes
    N12 Co1 N21 . . 174.40(7) yes
    N11 Co1 N21 . . 92.95(8) no
    N31 Co1 N21 . . 92.14(8) no
    N210 Co1 N21 . . 83.98(8) no
    N12 Co1 N310 . . 95.67(8) no
    N11 Co1 N310 . . 175.85(8) yes
    N31 Co1 N310 . . 83.88(7) no
    N210 Co1 N310 . . 93.36(7) no
    N21 Co1 N310 . . 89.61(7) no
    O11 N11 C11 . . 123.90(19) ?
    O11 N11 Co1 . . 121.71(15) ?
    C11 N11 Co1 . . 114.39(16) ?
    C12 N12 O12 . . 117.11(18) ?
    C12 N12 Co1 . . 116.28(16) ?
    O12 N12 Co1 . . 125.28(13) ?
    N12 O12 H1O . . 101.7 ?
    N11 C11 C12 . . 113.96(19) ?
    N11 C11 C13 . . 121.4(2) ?
    C12 C11 C13 . . 124.6(2) ?
    N12 C12 C11 . . 113.3(2) ?
    N12 C12 C14 . . 123.9(2) ?
    C11 C12 C14 . . 122.8(2) ?
    C11 C13 H13A . . 109.5 ?
    C11 C13 H13B . . 109.5 ?
    H13A C13 H13B . . 109.5 ?
    C11 C13 H13C . . 109.5 ?
    H13A C13 H13C . . 109.5 ?
    H13B C13 H13C . . 109.5 ?
    C12 C14 H14A . . 109.5 ?
    C12 C14 H14B . . 109.5 ?
    H14A C14 H14B . . 109.5 ?
    C12 C14 H14C . . 109.5 ?
    H14A C14 H14C . . 109.5 ?
    H14B C14 H14C . . 109.5 ?
    C22 N21 C213 . . 118.31(19) ?
    C22 N21 Co1 . . 130.01(16) ?
    C213 N21 Co1 . . 111.66(14) ?
    C29 N210 C211 . . 118.46(19) ?
    C29 N210 Co1 . . 129.42(16) ?
    C211 N210 Co1 . . 112.11(14) ?
    N21 C22 C23 . . 121.8(2) ?
    N21 C22 H22 . . 119.1 ?
    C23 C22 H22 . . 119.1 ?
    C24 C23 C22 . . 120.4(2) ?
    C24 C23 H23 . . 119.8 ?
    C22 C23 H23 . . 119.8 ?
    C23 C24 C214 . . 119.2(2) ?
    C23 C24 H24 . . 120.4 ?
    C214 C24 H24 . . 120.4 ?
    C26 C25 C214 . . 120.9(2) ?
    C26 C25 H25 . . 119.5 ?
    C214 C25 H25 . . 119.5 ?
    C25 C26 C212 . . 121.4(2) ?
    C25 C26 H26 . . 119.3 ?
    C212 C26 H26 . . 119.3 ?
    C28 C27 C212 . . 119.2(2) ?
    C28 C27 H27 . . 120.4 ?
    C212 C27 H27 . . 120.4 ?
    C27 C28 C29 . . 120.5(2) ?
    C27 C28 H28 . . 119.7 ?
    C29 C28 H28 . . 119.7 ?
    N210 C29 C28 . . 121.4(2) ?
    N210 C29 H29 . . 119.3 ?
    C28 C29 H29 . . 119.3 ?
    N210 C211 C212 . . 123.7(2) ?
    N210 C211 C213 . . 116.24(19) ?
    C212 C211 C213 . . 120.0(2) ?
    C211 C212 C27 . . 116.7(2) ?
    C211 C212 C26 . . 118.6(2) ?
    C27 C212 C26 . . 124.7(2) ?
    N21 C213 C214 . . 123.4(2) ?
    N21 C213 C211 . . 115.87(19) ?
    C214 C213 C211 . . 120.7(2) ?
    C213 C214 C24 . . 116.9(2) ?
    C213 C214 C25 . . 118.3(2) ?
    C24 C214 C25 . . 124.7(2) ?
    C32 N31 C313 . . 118.67(19) ?
    C32 N31 Co1 . . 128.94(15) ?
    C313 N31 Co1 . . 112.36(14) ?
    C39 N310 C311 . . 118.08(19) ?
    C39 N310 Co1 . . 131.15(15) ?
    C311 N310 Co1 . . 110.75(14) ?
    N31 C32 C33 . . 121.9(2) ?
    N31 C32 H32 . . 119.1 ?
    C33 C32 H32 . . 119.1 ?
    C34 C33 C32 . . 120.3(2) ?
    C34 C33 H33 . . 119.9 ?
    C32 C33 H33 . . 119.9 ?
    C33 C34 C314 . . 119.2(2) ?
    C33 C34 H34 . . 120.4 ?
    C314 C34 H34 . . 120.4 ?
    C36 C35 C314 . . 120.9(2) ?
    C36 C35 H35 . . 119.5 ?
    C314 C35 H35 . . 119.5 ?
    C35 C36 C312 . . 121.4(2) ?
    C35 C36 H36 . . 119.3 ?
    C312 C36 H36 . . 119.3 ?
    C38 C37 C312 . . 118.9(2) ?
    C38 C37 H37 . . 120.5 ?
    C312 C37 H37 . . 120.5 ?
    C37 C38 C39 . . 120.2(2) ?
    C37 C38 H38 . . 119.9 ?
    C39 C38 H38 . . 119.9 ?
    N310 C39 C38 . . 122.2(2) ?
    N310 C39 H39 . . 118.9 ?
    C38 C39 H39 . . 118.9 ?
    N310 C311 C312 . . 123.3(2) ?
    N310 C311 C313 . . 116.34(19) ?
    C312 C311 C313 . . 120.3(2) ?
    C311 C312 C37 . . 117.2(2) ?
    C311 C312 C36 . . 118.1(2) ?
    C37 C312 C36 . . 124.6(2) ?
    N31 C313 C314 . . 122.4(2) ?
    N31 C313 C311 . . 116.34(18) ?
    C314 C313 C311 . . 121.2(2) ?
    C313 C314 C34 . . 117.6(2) ?
    C313 C314 C35 . . 118.0(2) ?
    C34 C314 C35 . . 124.4(2) ?
    O3A N1A O2A . . 120.5(2) ?
    O3A N1A O1A . . 119.7(2) ?
    O2A N1A O1A . . 119.7(2) ?
    O2B' N1B' O3B' . . 123.0 ?
    O2B' N1B' O1B' . . 118.9 ?
    O3B' N1B' O1B' . . 118.1 ?
    O2B N1B O3B . . 119.7 ?
    O2B N1B O1B . . 119.2 ?
    O3B N1B O1B . . 121.1 ?
    C1C O1C H1C . . 102.9 ?
    O1C C1C C2C . . 112.0(7) ?
    O1C C1C H1CA . . 109.2 ?
    C2C C1C H1CA . . 109.2 ?
    O1C C1C H1CB . . 109.2 ?
    C2C C1C H1CB . . 109.2 ?
    H1CA C1C H1CB . . 107.9 ?
    C1D O1D H1D . . 110.2 ?
    C1D C2D H2DA . . 109.5 ?
    C1D C2D H2DB . . 109.5 ?
    H2DA C2D H2DB . . 109.5 ?
    C1D C2D H2DC . . 109.5 ?
    H2DA C2D H2DC . . 109.5 ?
    H2DB C2D H2DC . . 109.5 ?
    C2D C1D O1D . . 107.3(5) ?
    C2D C1D H1DA . . 110.3 ?
    O1D C1D H1DA . . 110.3 ?
    C2D C1D H1DB . . 110.3 ?
    O1D C1D H1DB . . 110.3 ?
    H1DA C1D H1DB . . 108.5 ?
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
    O12 H1O O1A . 0.96 1.71 2.659(2) 169
    O12 H1O O2A . 0.96 2.42 2.984(2) 117
    O1W H1W1 O2B' 2_556 1.06 1.71 2.464(13) 124
    O1W H1W1 O2B 2_556 1.06 1.73 2.782(8) 169
    O1C H1C O1W . 1.01 1.94 2.905(11) 161
    O1D H1D O2B 2_556 0.95 1.90 2.824(8) 162
