#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/78/2017830.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2017830
loop_
_publ_author_name
'Czapik, Agnieszka'
'Gdaniec, Maria'
_publ_section_title
;
 Two cobalt(III) mono-dimethylglyoximates isolated from one reaction
;
_journal_coeditor_code           GG3237
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m257
_journal_page_last               m262
_journal_paper_doi               10.1107/S0108270110032968
_journal_volume                  66
_journal_year                    2010
_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_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_weight         1379.76
_chemical_name_systematic
;
[μ-hydrogen
bis(N,N'-dioxidobutane-2,3-diimine)]tetrakis(1,10-
phenanthroline)cobalt(III) trinitrate ethanol disolvate 1.87-hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.353(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0680(8)
_cell_length_b                   16.0170(5)
_cell_length_c                   20.0130(8)
_cell_measurement_reflns_used    9535
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      24.91
_cell_measurement_theta_min      2.82
_cell_volume                     5921.4(4)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_data_reduction        'CrysAlis Pro (Oxford Diffraction, 2009)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae et al.,
2006)
;
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Oxford XcaliburE CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0807
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25463
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.16
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.648
_exptl_absorpt_correction_T_max  0.804
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis Pro (Oxford Diffraction, 2009)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2859
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.458
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.886
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         5211
_refine_ls_number_restraints     183
_refine_ls_restrained_S_all      0.922
_refine_ls_R_factor_all          0.0876
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0512P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0954
_reflns_number_gt                3075
_reflns_number_total             5211
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gg3237.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2017830
_cod_database_fobs_code          2017830
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'
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
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'
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_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_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
