##############################################################################
#                                                                            #
# 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 Acta Crystallographica 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.                                       #
#                                                                            #
# Software is freely available for graphical display of the structure(s)     #
# in this CIF. For information consult the CIF software page                 #
# http://www.iucr.org/resources/cif/software.                                #
#                                                                            #
# 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     'APEX2 v2012.10-0'
_journal_date_recd_electronic     2012-11-19
_journal_date_accepted     2012-12-10
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2013
_journal_volume     69
_journal_issue      1
_journal_page_first     m56
_journal_page_last     m57
_journal_paper_category     QM
_journal_paper_doi     10.1107/S1600536812050325
_journal_coeditor_code     WM2706
_publ_contact_author_name     'Robert A. Burrow'
_publ_contact_author_address
;
Laboratório de Materiais Inorgânicos
Universidade Federal de Santa Maria
97105--900 Santa Maria
RS
Brazil
;
_publ_contact_author_email     rburrow@ewald.base.ufsm.br
_publ_contact_author_fax     '+55 3220 8031'
_publ_contact_author_phone     '+55 3220 8057'
_publ_section_title
;\
Redetermination of
cis-bis(ethylenediamine-κ²N,N')bis(nitrito-\
κN)cobalt(III)
(ethylenediamine-κ²N,N')tetrakis(nitrito-κN)\
cobaltate(III) monohydrate
;
loop_
    _publ_author_name
    _publ_author_address
    'Burrow, Robert A.'
;
Laboratório de Materiais Inorgânicos
Universidade Federal de Santa Maria
97105--900 Santa Maria
RS
Brazil
;
    'Menezes Vicenti, Juliano R. de'
;
Laboratório de Materiais Inorgânicos
Universidade Federal de Santa Maria
97105--900 Santa Maria
RS
Brazil
;
data_I
_chemical_name_systematic
;
cis-Bis(ethylenediamine-κ²N,N')bis(nitrito-
κN)cobalt(III)
(ethylenediamine-κ²N,N')tetrakis(nitrito-
κN)cobaltate(III) monohydrate
;
_chemical_name_common     ?
_chemical_formula_moiety     'C4 H16 Co N6 O4 +, C2 H8 Co N6 O8 -, H2 O'
_chemical_formula_sum     'C6 H26 Co2 N12 O13'
_chemical_formula_iupac
                        '[Co (N O2)2 (C2 H8 N2)2] [Co (N O2)4 (C2 H8 N2)], H2 O'
_chemical_formula_weight     592.25
_chemical_melting_point     ?
_symmetry_cell_setting     monoclinic
_symmetry_space_group_name_h-m     'P 21/n'
_space_group_crystal_system     monoclinic
_space_group_name_H-M_alt     'P 21/n'
_space_group_name_Hall     '-P 2yn'
loop_
    _symmetry_equiv_pos_as_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
loop_
    _space_group_symop_operation_xyz
    'x, y, z'
    '-x+1/2, y+1/2, -z+1/2'
    '-x, -y, -z'
    'x-1/2, -y-1/2, z-1/2'
_cell_length_a     14.7580(5)
_cell_length_b     6.7060(2)
_cell_length_c     20.6845(7)
_cell_angle_alpha     90
_cell_angle_beta     96.969(2)
_cell_angle_gamma     90
_cell_volume     2031.96(11)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     7429
_cell_measurement_theta_min     2.7809
_cell_measurement_theta_max     30.0275
_cell_measurement_temperature     100.(2)
_exptl_crystal_description     plate
_exptl_crystal_colour     'light yellow'
_exptl_crystal_size_max     0.40
_exptl_crystal_size_mid     0.15
_exptl_crystal_size_min     0.05
_exptl_crystal_density_diffrn     1.936
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     1216
_exptl_absorpt_coefficient_mu     1.725
_exptl_absorpt_correction_type     numerical
_exptl_absorpt_process_details     '(SADABS; Bruker, 2012)'
_exptl_absorpt_correction_T_min     0.692
_exptl_absorpt_correction_T_max     0.925
_exptl_special_details
;
The data collection was performed under a cold nitritogen flow at 100 K.
;
_diffrn_ambient_temperature     100.(2)
_diffrn_radiation_type     'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator     'graphite crystal'
_diffrn_measurement_device_type     'Bruker X8 Kappa APEXII'
_diffrn_measurement_method     '0.5 ° ω & φ scans'
_diffrn_detector_area_resol_mean     8.3333
_diffrn_reflns_number     63576
_diffrn_reflns_av_R_equivalents     0.0729
_diffrn_reflns_av_sigmaI/netI     0.0410
_diffrn_reflns_theta_min     2.78
_diffrn_reflns_theta_max     30.73
_diffrn_reflns_theta_full     30.73
_diffrn_measured_fraction_theta_max     0.989
_diffrn_measured_fraction_theta_full     0.989
_diffrn_reflns_limit_h_min     -21
_diffrn_reflns_limit_h_max     21
_diffrn_reflns_limit_k_min     -9
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -29
_diffrn_reflns_limit_l_max     29
_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     6280
_reflns_number_gt     4801
_reflns_threshold_expression     I>2sigma(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0527
_refine_ls_R_factor_gt     0.0352
_refine_ls_wR_factor_gt     0.0786
_refine_ls_wR_factor_ref     0.0867
_refine_ls_goodness_of_fit_ref     1.067
_refine_ls_restrained_S_all     1.067
_refine_ls_number_reflns     6280
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     mixed
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
         'calc w=1/[σ²(Fo²)+(0.0384P)²+0.7699P] 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     0.723
_refine_diff_density_min     -0.844
_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     'APEX2 (Bruker, 2012)'
_computing_cell_refinement     'SAINT (Bruker, 2012)'
_computing_data_reduction     'SAINT (Bruker, 2012)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics     'DIAMOND (Brandenburg, 2009)'
_computing_publication_material     'publCIF (Westrip, 2010)'
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 0.843849(18) 0.27327(4) 0.14261(12) 0.00806(7) Uani d . 1 . .
    N N11 0.77135(12) 0.0306(3) 0.11765(9) 0.0119(3) Uani d . 1 . .
    H H11A 0.7676(16) -0.041(4) 0.1502(12) 0.018 Uiso d . 1 . .
    H H11B 0.7919(17) -0.035(4) 0.0915(12) 0.018 Uiso d . 1 . .
    N N12 0.72646(12) 0.4084(3) 0.13789(9) 0.0118(3) Uani d . 1 . .
    H H12A 0.7131(16) 0.487(4) 0.1049(12) 0.018 Uiso d . 1 . .
    H H12B 0.7233(17) 0.484(4) 0.1675(13) 0.018 Uiso d . 1 . .
    C C11 0.67584(13) 0.0895(3) 0.09310(10) 0.0151(4) Uani d . 1 . .
    H H11C 0.6338 -0.0243 0.096 0.018 Uiso calc R 1 . .
    H H11D 0.6718 0.1326 0.0471 0.018 Uiso calc R 1 . .
    C C12 0.65116(14) 0.2597(3) 0.13567(10) 0.0147(4) Uani d . 1 . .
    H H12C 0.5926 0.3207 0.1172 0.018 Uiso calc R 1 . .
    H H12D 0.6448 0.2109 0.1801 0.018 Uiso calc R 1 . .
    N N13 0.95848(12) 0.1259(3) 0.14299(8) 0.0112(3) Uani d . 1 . .
    H H13A 0.9998(17) 0.194(4) 0.1646(12) 0.017 Uiso d . 1 . .
    H H13B 0.9546(16) 0.009(4) 0.1610(12) 0.017 Uiso d . 1 . .
    N N14 0.85766(12) 0.3359(3) 0.05090(8) 0.0112(3) Uani d . 1 . .
    H H14A 0.8164(18) 0.268(3) 0.0203(12) 0.017 Uiso d . 1 . .
    H H14B 0.8437(16) 0.459(4) 0.0468(12) 0.017 Uiso d . 1 . .
    C C13 0.98149(14) 0.1016(3) 0.07545(9) 0.0121(4) Uani d . 1 . .
    H H13C 0.9484 -0.0139 0.0542 0.015 Uiso calc R 1 . .
    H H13D 1.0479 0.079 0.0759 0.015 Uiso calc R 1 . .
    C C14 0.95313(14) 0.2919(3) 0.03914(10) 0.0135(4) Uani d . 1 . .
    H H14C 0.994 0.4029 0.0552 0.016 Uiso calc R 1 . .
    H H14D 0.9565 0.2746 -0.008 0.016 Uiso calc R 1 . .
    N N15 0.83969(11) 0.2115(2) 0.23255(8) 0.0114(3) Uani d . 1 . .
    O O11 0.79655(11) 0.3185(2) 0.26709(7) 0.0223(3) Uani d . 1 . .
    O O12 0.88006(10) 0.0626(2) 0.25612(7) 0.0182(3) Uani d . 1 . .
    N N16 0.91005(11) 0.5117(2) 0.16892(8) 0.0121(3) Uani d . 1 . .
    O O13 0.88884(11) 0.6728(2) 0.14137(7) 0.0195(3) Uani d . 1 . .
    O O14 0.97386(10) 0.5019(2) 0.21304(7) 0.0198(3) Uani d . 1 . .
    Co Co2 0.300637(18) 0.21539(4) 0.116445(12) 0.00813(7) Uani d . 1 . .
    N N21 0.34669(12) 0.1925(2) 0.20883(8) 0.0100(3) Uani d . 1 . .
    H H21A 0.3033(18) 0.207(4) 0.2293(12) 0.015 Uiso d . 1 . .
    H H21B 0.3695(16) 0.076(4) 0.2176(11) 0.015 Uiso d . 1 . .
    N N22 0.35638(12) 0.4797(2) 0.12156(8) 0.0112(3) Uani d . 1 . .
    H H22A 0.3196(17) 0.563(4) 0.1050(12) 0.017 Uiso d . 1 . .
    H H22B 0.4061(17) 0.477(4) 0.1013(11) 0.017 Uiso d . 1 . .
    C C21 0.41547(14) 0.3501(3) 0.22704(10) 0.0127(4) Uani d . 1 . .
    H H21C 0.4755 0.3103 0.2145 0.015 Uiso calc R 1 . .
    H H21D 0.4222 0.3735 0.2746 0.015 Uiso calc R 1 . .
    C C22 0.38153(14) 0.5361(3) 0.19102(9) 0.0134(4) Uani d . 1 . .
    H H22C 0.3277 0.59 0.2094 0.016 Uiso calc R 1 . .
    H H22D 0.4299 0.6393 0.1948 0.016 Uiso calc R 1 . .
    N N23 0.18840(11) 0.3367(2) 0.13875(8) 0.0116(3) Uani d . 1 . .
    O O21 0.14792(10) 0.4608(2) 0.10178(7) 0.0159(3) Uani d . 1 . .
    O O22 0.15768(11) 0.2921(2) 0.19042(7) 0.0191(3) Uani d . 1 . .
    N N24 0.25641(12) 0.2582(2) 0.02614(8) 0.0117(3) Uani d . 1 . .
    O O23 0.18335(10) 0.1818(2) 0.00146(7) 0.0176(3) Uani d . 1 . .
    O O24 0.29753(10) 0.3733(2) -0.00703(7) 0.0167(3) Uani d . 1 . .
    N N25 0.41370(11) 0.0952(2) 0.09661(8) 0.0114(3) Uani d . 1 . .
    O O25 0.44644(10) -0.0461(2) 0.13136(7) 0.0180(3) Uani d . 1 . .
    O O26 0.45432(10) 0.1533(2) 0.05169(7) 0.0186(3) Uani d . 1 . .
    N N26 0.25080(11) -0.0494(2) 0.11586(8) 0.0130(3) Uani d . 1 . .
    O O27 0.25612(10) -0.1596(2) 0.06758(7) 0.0172(3) Uani d . 1 . .
    O O28 0.22021(11) -0.1164(2) 0.16421(7) 0.0201(3) Uani d . 1 . .
    O O1 0.52233(12) 0.6237(2) 0.06827(8) 0.0216(3) Uani d . 1 . .
    H H1A 0.5386(19) 0.649(4) 0.0315(14) 0.032 Uiso d . 1 . .
    H H1B 0.511(2) 0.731(4) 0.0847(15) 0.032 Uiso d . 1 . .
_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 N15 . 1.9141(17) ?
    Co1 N16 . 1.9177(16) ?
    Co1 N12 . 1.9471(17) ?
    Co1 N13 . 1.9586(17) ?
    Co1 N14 . 1.9775(17) ?
    Co1 N11 . 1.9811(17) ?
    N11 C11 . 1.492(3) ?
    N11 H11A . 0.83(3) ?
    N11 H11B . 0.79(3) ?
    N12 C12 . 1.490(3) ?
    N12 H12A . 0.86(3) ?
    N12 H12B . 0.80(3) ?
    C11 C12 . 1.513(3) ?
    C11 H11C . 0.99 ?
    C11 H11D . 0.99 ?
    C12 H12C . 0.99 ?
    C12 H12D . 0.99 ?
    N13 C13 . 1.486(2) ?
    N13 H13A . 0.84(3) ?
    N13 H13B . 0.87(3) ?
    N14 C14 . 1.488(3) ?
    N14 H14A . 0.94(3) ?
    N14 H14B . 0.85(2) ?
    C13 C14 . 1.514(3) ?
    C13 H13C . 0.99 ?
    C13 H13D . 0.99 ?
    C14 H14C . 0.99 ?
    C14 H14D . 0.99 ?
    N15 O12 . 1.233(2) ?
    N15 O11 . 1.241(2) ?
    N16 O14 . 1.231(2) ?
    N16 O13 . 1.244(2) ?
    Co2 N26 . 1.9215(17) ?
    Co2 N24 . 1.9240(17) ?
    Co2 N25 . 1.9413(17) ?
    Co2 N23 . 1.9502(16) ?
    Co2 N22 . 1.9512(17) ?
    Co2 N21 . 1.9551(17) ?
    N21 C21 . 1.482(3) ?
    N21 H21A . 0.82(3) ?
    N21 H21B . 0.86(2) ?
    N22 C22 . 1.489(2) ?
    N22 H22A . 0.83(2) ?
    N22 H22B . 0.89(2) ?
    C21 C22 . 1.507(3) ?
    C21 H21C . 0.99 ?
    C21 H21D . 0.99 ?
    C22 H22C . 0.99 ?
    C22 H22D . 0.99 ?
    N23 O21 . 1.234(2) ?
    N23 O22 . 1.247(2) ?
    N24 O24 . 1.239(2) ?
    N24 O23 . 1.246(2) ?
    N25 O26 . 1.229(2) ?
    N25 O25 . 1.250(2) ?
    N26 O28 . 1.231(2) ?
    N26 O27 . 1.252(2) ?
    O1 H1A . 0.84(3) ?
    O1 H1B . 0.82(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
    N15 Co1 N16 . . 88.84(7) ?
    N15 Co1 N12 . . 90.93(7) ?
    N16 Co1 N12 . . 92.62(7) ?
    N15 Co1 N13 . . 90.95(7) ?
    N16 Co1 N13 . . 90.55(7) ?
    N12 Co1 N13 . . 176.35(7) ?
    N15 Co1 N14 . . 175.95(7) ?
    N16 Co1 N14 . . 89.24(7) ?
    N12 Co1 N14 . . 92.73(7) ?
    N13 Co1 N14 . . 85.50(7) ?
    N15 Co1 N11 . . 89.76(7) ?
    N16 Co1 N11 . . 177.57(7) ?
    N12 Co1 N11 . . 85.42(7) ?
    N13 Co1 N11 . . 91.46(7) ?
    N14 Co1 N11 . . 92.28(7) ?
    C11 N11 Co1 . . 109.24(12) ?
    C11 N11 H11A . . 105.9(17) ?
    Co1 N11 H11A . . 110.3(17) ?
    C11 N11 H11B . . 109.9(18) ?
    Co1 N11 H11B . . 113.5(18) ?
    H11A N11 H11B . . 108.(2) ?
    C12 N12 Co1 . . 110.22(13) ?
    C12 N12 H12A . . 106.5(16) ?
    Co1 N12 H12A . . 116.0(17) ?
    C12 N12 H12B . . 109.5(18) ?
    Co1 N12 H12B . . 113.0(18) ?
    H12A N12 H12B . . 101.(2) ?
    N11 C11 C12 . . 106.59(16) ?
    N11 C11 H11C . . 110.4 ?
    C12 C11 H11C . . 110.4 ?
    N11 C11 H11D . . 110.4 ?
    C12 C11 H11D . . 110.4 ?
    H11C C11 H11D . . 108.6 ?
    N12 C12 C11 . . 106.97(17) ?
    N12 C12 H12C . . 110.3 ?
    C11 C12 H12C . . 110.3 ?
    N12 C12 H12D . . 110.3 ?
    C11 C12 H12D . . 110.3 ?
    H12C C12 H12D . . 108.6 ?
    C13 N13 Co1 . . 110.33(12) ?
    C13 N13 H13A . . 108.9(17) ?
    Co1 N13 H13A . . 107.4(17) ?
    C13 N13 H13B . . 109.6(16) ?
    Co1 N13 H13B . . 110.8(16) ?
    H13A N13 H13B . . 110.(2) ?
    C14 N14 Co1 . . 108.93(12) ?
    C14 N14 H14A . . 110.0(16) ?
    Co1 N14 H14A . . 114.1(15) ?
    C14 N14 H14B . . 113.5(17) ?
    Co1 N14 H14B . . 104.5(16) ?
    H14A N14 H14B . . 106.(2) ?
    N13 C13 C14 . . 107.04(15) ?
    N13 C13 H13C . . 110.3 ?
    C14 C13 H13C . . 110.3 ?
    N13 C13 H13D . . 110.3 ?
    C14 C13 H13D . . 110.3 ?
    H13C C13 H13D . . 108.6 ?
    N14 C14 C13 . . 107.25(16) ?
    N14 C14 H14C . . 110.3 ?
    C13 C14 H14C . . 110.3 ?
    N14 C14 H14D . . 110.3 ?
    C13 C14 H14D . . 110.3 ?
    H14C C14 H14D . . 108.5 ?
    O12 N15 O11 . . 119.85(17) ?
    O12 N15 Co1 . . 119.25(13) ?
    O11 N15 Co1 . . 120.90(13) ?
    O14 N16 O13 . . 120.87(17) ?
    O14 N16 Co1 . . 118.93(13) ?
    O13 N16 Co1 . . 120.20(13) ?
    N26 Co2 N24 . . 92.70(7) ?
    N26 Co2 N25 . . 87.31(7) ?
    N24 Co2 N25 . . 93.20(7) ?
    N26 Co2 N23 . . 92.95(7) ?
    N24 Co2 N23 . . 88.26(7) ?
    N25 Co2 N23 . . 178.50(7) ?
    N26 Co2 N22 . . 176.56(7) ?
    N24 Co2 N22 . . 90.48(7) ?
    N25 Co2 N22 . . 91.21(7) ?
    N23 Co2 N22 . . 88.45(7) ?
    N26 Co2 N21 . . 91.20(7) ?
    N24 Co2 N21 . . 175.92(7) ?
    N25 Co2 N21 . . 88.17(7) ?
    N23 Co2 N21 . . 90.34(7) ?
    N22 Co2 N21 . . 85.65(7) ?
    C21 N21 Co2 . . 109.77(12) ?
    C21 N21 H21A . . 109.7(17) ?
    Co2 N21 H21A . . 107.2(18) ?
    C21 N21 H21B . . 110.9(15) ?
    Co2 N21 H21B . . 110.9(15) ?
    H21A N21 H21B . . 108.(2) ?
    C22 N22 Co2 . . 109.71(12) ?
    C22 N22 H22A . . 107.6(17) ?
    Co2 N22 H22A . . 110.1(17) ?
    C22 N22 H22B . . 109.7(15) ?
    Co2 N22 H22B . . 108.8(16) ?
    H22A N22 H22B . . 111.(2) ?
    N21 C21 C22 . . 106.76(15) ?
    N21 C21 H21C . . 110.4 ?
    C22 C21 H21C . . 110.4 ?
    N21 C21 H21D . . 110.4 ?
    C22 C21 H21D . . 110.4 ?
    H21C C21 H21D . . 108.6 ?
    N22 C22 C21 . . 107.21(15) ?
    N22 C22 H22C . . 110.3 ?
    C21 C22 H22C . . 110.3 ?
    N22 C22 H22D . . 110.3 ?
    C21 C22 H22D . . 110.3 ?
    H22C C22 H22D . . 108.5 ?
    O21 N23 O22 . . 119.58(16) ?
    O21 N23 Co2 . . 119.71(13) ?
    O22 N23 Co2 . . 120.69(13) ?
    O24 N24 O23 . . 119.14(16) ?
    O24 N24 Co2 . . 119.94(13) ?
    O23 N24 Co2 . . 120.75(13) ?
    O26 N25 O25 . . 119.03(16) ?
    O26 N25 Co2 . . 122.59(13) ?
    O25 N25 Co2 . . 118.38(13) ?
    O28 N26 O27 . . 119.82(17) ?
    O28 N26 Co2 . . 120.66(13) ?
    O27 N26 Co2 . . 119.29(14) ?
    H1A O1 H1B . . 107.(3) ?
loop_
    _geom_torsion_atom_site_label_1
    _geom_torsion_atom_site_label_2
    _geom_torsion_atom_site_label_3
    _geom_torsion_atom_site_label_4
    _geom_torsion_site_symmetry_1
    _geom_torsion_site_symmetry_2
    _geom_torsion_site_symmetry_3
    _geom_torsion_site_symmetry_4
    _geom_torsion
    _geom_torsion_publ_flag
    N15 Co1 N11 C11 . . . . 105.28(14) ?
    N12 Co1 N11 C11 . . . . 14.33(14) ?
    N13 Co1 N11 C11 . . . . -163.77(14) ?
    N14 Co1 N11 C11 . . . . -78.22(14) ?
    N15 Co1 N12 C12 . . . . -75.67(14) ?
    N16 Co1 N12 C12 . . . . -164.55(14) ?
    N14 Co1 N12 C12 . . . . 106.08(14) ?
    N11 Co1 N12 C12 . . . . 14.01(14) ?
    Co1 N11 C11 C12 . . . . -38.82(19) ?
    Co1 N12 C12 C11 . . . . -38.91(19) ?
    N15 Co1 N13 C13 . . . . 169.58(13) ?
    N16 Co1 N13 C13 . . . . -101.57(13) ?
    N14 Co1 N13 C13 . . . . -12.38(13) ?
    N11 Co1 N13 C13 . . . . 79.80(13) ?
    N16 Co1 N14 C14 . . . . 75.08(13) ?
    N12 Co1 N14 C14 . . . . 167.66(13) ?
    N13 Co1 N14 C14 . . . . -15.54(13) ?
    N11 Co1 N14 C14 . . . . -106.82(13) ?
    Co1 N13 C13 C14 . . . . 37.01(18) ?
    Co1 N14 C14 C13 . . . . 39.52(18) ?
    N16 Co1 N15 O12 . . . . -114.95(15) ?
    N12 Co1 N15 O12 . . . . 152.45(15) ?
    N13 Co1 N15 O12 . . . . -24.42(15) ?
    N11 Co1 N15 O12 . . . . 67.03(15) ?
    N16 Co1 N15 O11 . . . . 65.51(16) ?
    N12 Co1 N15 O11 . . . . -27.09(16) ?
    N13 Co1 N15 O11 . . . . 156.04(16) ?
    N11 Co1 N15 O11 . . . . -112.51(16) ?
    N15 Co1 N16 O14 . . . . 45.77(15) ?
    N12 Co1 N16 O14 . . . . 136.64(15) ?
    N13 Co1 N16 O14 . . . . -45.17(15) ?
    N14 Co1 N16 O14 . . . . -130.66(15) ?
    N15 Co1 N16 O13 . . . . -134.66(15) ?
    N12 Co1 N16 O13 . . . . -43.78(16) ?
    N13 Co1 N16 O13 . . . . 134.40(15) ?
    N14 Co1 N16 O13 . . . . 48.91(15) ?
    N26 Co2 N21 C21 . . . . 163.81(13) ?
    N25 Co2 N21 C21 . . . . 76.54(13) ?
    N23 Co2 N21 C21 . . . . -103.24(13) ?
    N22 Co2 N21 C21 . . . . -14.82(13) ?
    N24 Co2 N22 C22 . . . . 165.62(13) ?
    N25 Co2 N22 C22 . . . . -101.17(13) ?
    N23 Co2 N22 C22 . . . . 77.37(13) ?
    N21 Co2 N22 C22 . . . . -13.09(13) ?
    Co2 N21 C21 C22 . . . . 38.90(18) ?
    Co2 N22 C22 C21 . . . . 37.65(18) ?
    N26 Co2 N23 O21 . . . . -120.29(15) ?
    N24 Co2 N23 O21 . . . . -27.67(15) ?
    N22 Co2 N23 O21 . . . . 62.86(15) ?
    N21 Co2 N23 O21 . . . . 148.49(15) ?
    N26 Co2 N23 O22 . . . . 60.64(16) ?
    N24 Co2 N23 O22 . . . . 153.25(16) ?
    N22 Co2 N23 O22 . . . . -116.22(16) ?
    N21 Co2 N23 O22 . . . . -30.58(16) ?
    N26 Co2 N24 O24 . . . . -151.60(15) ?
    N25 Co2 N24 O24 . . . . -64.15(15) ?
    N23 Co2 N24 O24 . . . . 115.53(15) ?
    N22 Co2 N24 O24 . . . . 27.10(15) ?
    N26 Co2 N24 O23 . . . . 33.20(15) ?
    N25 Co2 N24 O23 . . . . 120.65(15) ?
    N23 Co2 N24 O23 . . . . -59.66(15) ?
    N22 Co2 N24 O23 . . . . -148.10(15) ?
    N26 Co2 N25 O26 . . . . 129.51(16) ?
    N24 Co2 N25 O26 . . . . 36.95(16) ?
    N22 Co2 N25 O26 . . . . -53.60(16) ?
    N21 Co2 N25 O26 . . . . -139.21(16) ?
    N26 Co2 N25 O25 . . . . -50.98(14) ?
    N24 Co2 N25 O25 . . . . -143.54(14) ?
    N22 Co2 N25 O25 . . . . 125.91(14) ?
    N21 Co2 N25 O25 . . . . 40.30(14) ?
    N24 Co2 N26 O28 . . . . -145.07(15) ?
    N25 Co2 N26 O28 . . . . 121.85(15) ?
    N23 Co2 N26 O28 . . . . -56.67(15) ?
    N21 Co2 N26 O28 . . . . 33.73(16) ?
    N24 Co2 N26 O27 . . . . 40.49(15) ?
    N25 Co2 N26 O27 . . . . -52.59(15) ?
    N23 Co2 N26 O27 . . . . 128.89(15) ?
    N21 Co2 N26 O27 . . . . -140.70(15) ?
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
    _geom_hbond_publ_flag
    N11 H11A O11 2_645 0.83(3) 2.26(3) 3.048(2) 158(2) y
    N11 H11B O23 3_655 0.79(3) 2.23(3) 2.991(2) 163(2) y
    N11 H11B O13 1_545 0.79(3) 2.57(2) 2.966(2) 113(2) y
    N12 H12A O24 3_665 0.86(3) 2.22(3) 3.060(2) 164(2) y
    N12 H12B O12 2_655 0.80(3) 2.38(3) 3.030(2) 139(2) y
    N13 H13A O22 1_655 0.84(3) 2.42(3) 3.186(2) 152(2) y
    N13 H13B O13 1_545 0.87(3) 2.47(3) 3.206(2) 143(2) y
    N14 H14A O27 3_655 0.94(3) 2.12(3) 3.038(2) 164(2) y
    N14 H14B O24 3_665 0.85(2) 2.42(2) 3.060(2) 132(2) y
    N21 H21A O28 2 0.82(3) 2.56(3) 3.185(2) 134(2) y
    N22 H22A O27 1_565 0.83(2) 2.18(3) 2.981(2) 164(2) y
    N22 H22B O1 . 0.89(2) 2.16(3) 2.967(2) 151(2) y
    O1 H1A O26 3_665 0.84(3) 2.19(3) 2.953(2) 152(3) y
    O1 H1A O24 3_665 0.84(3) 2.53(3) 3.081(2) 124(2) y
    O1 H1B O25 1_565 0.82(3) 2.07(3) 2.866(2) 162(3) y
