#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/82/2228271.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_2228271
loop_
_publ_author_name
'Yang, Jie'
'Liu, Shizheng'
'Lv, Lei'
'Li, Dacheng'
_publ_section_title
;
 Triazidotris[μ-2-(2-pyridyl)ethanolato]dicobalt(II) acetonitrile
 monosolvate
;
_journal_coeditor_code           CV2795
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1597
_journal_paper_doi               10.1107/S1600536810046891
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Co2 (C7 H8 N O)3 (N3)3],  C2 H3 N'
_chemical_formula_moiety         'C21 H24 Co2 N12 O3,  C2 H3 N'
_chemical_formula_sum            'C23 H27 Co2 N13 O3'
_chemical_formula_weight         651.44
_chemical_name_systematic
;
Triazidotris[μ-2-(2-pyridyl)ethanolato]dicobalt(II) acetonitrile monosolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.2990(10)
_cell_angle_beta                 112.659(2)
_cell_angle_gamma                97.3110(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8612(11)
_cell_length_b                   10.9177(12)
_cell_length_c                   13.3809(14)
_cell_measurement_reflns_used    2225
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.238
_cell_measurement_theta_min      2.5785
_cell_volume                     1449.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0252
_diffrn_reflns_av_sigmaI/netI    0.0664
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7657
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    1.194
_exptl_absorpt_correction_T_max  0.8799
_exptl_absorpt_correction_T_min  0.7310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5044
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0388P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0903
_refine_ls_wR_factor_ref         0.0980
_reflns_number_gt                3337
_reflns_number_total             5044
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cv2795.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2228271
_cod_database_fobs_code          2228271
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.79597(5) 0.73623(4) 0.18322(4) 0.03535(16) Uani d . 1 . .
Co Co2 0.78387(5) 0.97181(5) 0.19775(4) 0.03735(16) Uani d . 1 . .
N N1 0.7998(3) 0.6546(3) 0.0525(2) 0.0396(8) Uani d . 1 . .
N N2 0.9332(3) 0.6468(3) 0.2842(3) 0.0401(8) Uani d . 1 . .
N N3 0.6333(3) 1.0413(3) 0.2150(3) 0.0428(8) Uani d . 1 . .
N N4 0.6574(3) 0.6080(3) 0.1861(3) 0.0461(9) Uani d . 1 . .
N N5 0.6549(3) 0.5761(3) 0.2696(3) 0.0536(10) Uani d . 1 . .
N N6 0.6448(5) 0.5410(5) 0.3463(4) 0.1064(19) Uani d . 1 . .
N N7 0.9149(4) 1.0879(3) 0.3095(3) 0.0505(9) Uani d . 1 . .
N N8 1.0220(4) 1.1180(3) 0.3044(3) 0.0544(10) Uani d . 1 . .
N N9 1.1266(5) 1.1512(4) 0.3049(4) 0.0926(16) Uani d . 1 . .
N N10 0.7804(3) 1.0773(3) 0.0821(3) 0.0482(9) Uani d . 1 . .
N N11 0.7882(3) 1.1876(3) 0.0911(3) 0.0435(8) Uani d . 1 . .
N N12 0.7913(4) 1.2946(3) 0.0908(3) 0.0645(11) Uani d . 1 . .
N N13 0.6698(14) 0.2524(18) 0.6694(12) 0.215(8) Uani d P 0.691(13) A 1
N N13' 0.438(6) 0.163(9) 0.532(5) 0.22(4) Uani d P 0.309(13) A 2
O O1 0.9186(2) 0.8804(2) 0.1873(2) 0.0387(6) Uani d . 1 . .
O O2 0.7787(2) 0.8383(2) 0.29203(19) 0.0385(6) Uani d . 1 . .
O O3 0.6765(2) 0.8409(2) 0.09277(19) 0.0367(6) Uani d . 1 . .
C C1 0.9670(4) 0.8961(4) 0.1030(3) 0.0487(11) Uani d . 1 . .
H H1A 1.0390 0.9653 0.1226 0.058 Uiso calc R 1 . .
H H1B 0.8949 0.9136 0.0367 0.058 Uiso calc R 1 . .
C C2 1.0189(4) 0.7779(4) 0.0853(4) 0.0510(11) Uani d . 1 . .
H H2A 1.0782 0.7957 0.0468 0.061 Uiso calc R 1 . .
H H2B 1.0707 0.7477 0.1550 0.061 Uiso calc R 1 . .
C C3 0.9046(4) 0.6799(4) 0.0213(3) 0.0443(10) Uani d . 1 . .
C C4 0.9015(4) 0.6213(4) -0.0721(4) 0.0590(13) Uani d . 1 . .
H H4 0.9737 0.6394 -0.0931 0.071 Uiso calc R 1 . .
C C5 0.7932(5) 0.5369(4) -0.1338(4) 0.0652(14) Uani d . 1 . .
H H5 0.7926 0.4961 -0.1952 0.078 Uiso calc R 1 . .
C C6 0.6867(4) 0.5140(4) -0.1037(3) 0.0537(12) Uani d . 1 . .
H H6 0.6111 0.4589 -0.1452 0.064 Uiso calc R 1 . .
C C7 0.6926(4) 0.5737(3) -0.0106(3) 0.0459(10) Uani d . 1 . .
H H7 0.6195 0.5576 0.0096 0.055 Uiso calc R 1 . .
C C8 0.8700(4) 0.8420(4) 0.4023(3) 0.0478(11) Uani d . 1 . .
H H8A 0.8360 0.7779 0.4387 0.057 Uiso calc R 1 . .
H H8B 0.8729 0.9211 0.4373 0.057 Uiso calc R 1 . .
C C9 1.0126(4) 0.8245(4) 0.4169(3) 0.0496(11) Uani d . 1 . .
H H9A 1.0436 0.8830 0.3744 0.059 Uiso calc R 1 . .
H H9B 1.0719 0.8422 0.4925 0.059 Uiso calc R 1 . .
C C10 1.0212(4) 0.6958(4) 0.3828(3) 0.0436(10) Uani d . 1 . .
C C11 1.1134(4) 0.6259(4) 0.4510(4) 0.0595(12) Uani d . 1 . .
H H11 1.1743 0.6605 0.5183 0.071 Uiso calc R 1 . .
C C12 1.1163(5) 0.5073(4) 0.4211(4) 0.0647(13) Uani d . 1 . .
H H12 1.1795 0.4613 0.4668 0.078 Uiso calc R 1 . .
C C13 1.0252(5) 0.4571(4) 0.3231(4) 0.0585(12) Uani d . 1 . .
H H13 1.0242 0.3758 0.3014 0.070 Uiso calc R 1 . .
C C14 0.9345(4) 0.5285(4) 0.2565(3) 0.0483(11) Uani d . 1 . .
H H14 0.8718 0.4936 0.1899 0.058 Uiso calc R 1 . .
C C15 0.5349(3) 0.8193(4) 0.0590(3) 0.0429(10) Uani d . 1 . .
H H15A 0.5028 0.7345 0.0298 0.052 Uiso calc R 1 . .
H H15B 0.4951 0.8730 0.0012 0.052 Uiso calc R 1 . .
C C16 0.4873(4) 0.8415(4) 0.1497(3) 0.0475(10) Uani d . 1 . .
H H16A 0.3919 0.8108 0.1247 0.057 Uiso calc R 1 . .
H H16B 0.5346 0.7947 0.2108 0.057 Uiso calc R 1 . .
C C17 0.5096(4) 0.9748(4) 0.1869(3) 0.0476(10) Uani d . 1 . .
C C18 0.4030(5) 1.0300(5) 0.1920(4) 0.0644(13) Uani d . 1 . .
H H18 0.3187 0.9833 0.1735 0.077 Uiso calc R 1 . .
C C19 0.4218(5) 1.1530(5) 0.2244(4) 0.0764(15) Uani d . 1 . .
H H19 0.3505 1.1907 0.2262 0.092 Uiso calc R 1 . .
C C20 0.5477(5) 1.2189(5) 0.2539(4) 0.0714(14) Uani d . 1 . .
H H20 0.5639 1.3018 0.2775 0.086 Uiso calc R 1 . .
C C21 0.6496(5) 1.1608(4) 0.2481(3) 0.0531(11) Uani d . 1 . .
H H21 0.7346 1.2066 0.2681 0.064 Uiso calc R 1 . .
C C22 0.577(2) 0.270(3) 0.600(2) 0.221(13) Uani d P 0.691(13) A 1
C C23 0.481(3) 0.328(3) 0.5030(18) 0.287(14) Uani d P 0.691(13) A 1
H H23A 0.4862 0.4141 0.5204 0.430 Uiso calc PR 0.691(13) A 1
H H23B 0.3911 0.2874 0.4853 0.430 Uiso calc PR 0.691(13) A 1
H H23C 0.5060 0.3184 0.4421 0.430 Uiso calc PR 0.691(13) A 1
C C22' 0.414(11) 0.059(12) 0.509(7) 0.27(7) Uani d P 0.309(13) . 2
C C23' 0.394(6) -0.068(7) 0.459(5) 0.28(5) Uani d P 0.309(13) . 2
H H23D 0.3369 -0.1224 0.4845 0.419 Uiso d PR 0.309(13) A 2
H H23E 0.4800 -0.0970 0.4800 0.419 Uiso d PR 0.309(13) A 2
H H23F 0.3532 -0.0665 0.3819 0.419 Uiso d PR 0.309(13) A 2
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'
O O 0.0106 0.0060 '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'
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
O3 Co1 O2 . . 80.44(10) ?
O3 Co1 O1 . . 78.49(10) ?
O2 Co1 O1 . . 79.33(10) ?
O3 Co1 N4 . . 96.18(13) ?
O2 Co1 N4 . . 92.87(12) ?
O1 Co1 N4 . . 171.13(12) ?
O3 Co1 N2 . . 173.19(11) ?
O2 Co1 N2 . . 95.74(12) ?
O1 Co1 N2 . . 95.31(12) ?
N4 Co1 N2 . . 89.60(14) ?
O3 Co1 N1 . . 89.39(12) ?
O2 Co1 N1 . . 169.41(12) ?
O1 Co1 N1 . . 95.88(12) ?
N4 Co1 N1 . . 91.11(13) ?
N2 Co1 N1 . . 94.10(13) ?
O3 Co1 Co2 . . 47.24(7) ?
O2 Co1 Co2 . . 48.03(7) ?
O1 Co1 Co2 . . 47.35(7) ?
N4 Co1 Co2 . . 123.97(10) ?
N2 Co1 Co2 . . 126.20(9) ?
N1 Co1 Co2 . . 122.12(9) ?
O3 Co2 O1 . . 78.13(10) ?
O3 Co2 N10 . . 89.75(12) ?
O1 Co2 N10 . . 95.34(13) ?
O3 Co2 N7 . . 170.94(13) ?
O1 Co2 N7 . . 93.18(13) ?
N10 Co2 N7 . . 93.66(15) ?
O3 Co2 O2 . . 79.39(10) ?
O1 Co2 O2 . . 78.37(10) ?
N10 Co2 O2 . . 168.33(12) ?
N7 Co2 O2 . . 96.48(13) ?
O3 Co2 N3 . . 96.99(12) ?
O1 Co2 N3 . . 170.99(12) ?
N10 Co2 N3 . . 92.19(14) ?
N7 Co2 N3 . . 91.28(14) ?
O2 Co2 N3 . . 93.36(12) ?
O3 Co2 Co1 . . 46.96(7) ?
O1 Co2 Co1 . . 47.16(7) ?
N10 Co2 Co1 . . 121.82(10) ?
N7 Co2 Co1 . . 124.69(11) ?
O2 Co2 Co1 . . 46.96(7) ?
N3 Co2 Co1 . . 124.18(10) ?
C7 N1 C3 . . 118.3(3) ?
C7 N1 Co1 . . 119.3(3) ?
C3 N1 Co1 . . 122.4(2) ?
C14 N2 C10 . . 118.6(4) ?
C14 N2 Co1 . . 118.1(3) ?
C10 N2 Co1 . . 123.2(3) ?
C21 N3 C17 . . 118.0(3) ?
C21 N3 Co2 . . 119.7(3) ?
C17 N3 Co2 . . 122.1(3) ?
N5 N4 Co1 . . 120.4(3) ?
N6 N5 N4 . . 175.6(5) ?
N8 N7 Co2 . . 118.0(3) ?
N9 N8 N7 . . 176.0(5) ?
N11 N10 Co2 . . 122.8(3) ?
N12 N11 N10 . . 174.5(4) ?
C1 O1 Co1 . . 119.9(2) ?
C1 O1 Co2 . . 122.1(2) ?
Co1 O1 Co2 . . 85.49(10) ?
C8 O2 Co1 . . 121.3(2) ?
C8 O2 Co2 . . 122.7(2) ?
Co1 O2 Co2 . . 85.01(10) ?
C15 O3 Co1 . . 124.3(2) ?
C15 O3 Co2 . . 121.4(2) ?
Co1 O3 Co2 . . 85.80(10) ?
O1 C1 C2 . . 108.9(3) ?
O1 C1 H1A . . 109.9 ?
C2 C1 H1A . . 109.9 ?
O1 C1 H1B . . 109.9 ?
C2 C1 H1B . . 109.9 ?
H1A C1 H1B . . 108.3 ?
C3 C2 C1 . . 111.0(3) ?
C3 C2 H2A . . 109.4 ?
C1 C2 H2A . . 109.4 ?
C3 C2 H2B . . 109.4 ?
C1 C2 H2B . . 109.4 ?
H2A C2 H2B . . 108.0 ?
N1 C3 C4 . . 120.1(4) ?
N1 C3 C2 . . 118.8(3) ?
C4 C3 C2 . . 121.0(4) ?
C5 C4 C3 . . 120.9(4) ?
C5 C4 H4 . . 119.6 ?
C3 C4 H4 . . 119.6 ?
C6 C5 C4 . . 118.8(4) ?
C6 C5 H5 . . 120.6 ?
C4 C5 H5 . . 120.6 ?
C5 C6 C7 . . 119.0(4) ?
C5 C6 H6 . . 120.5 ?
C7 C6 H6 . . 120.5 ?
N1 C7 C6 . . 122.9(4) ?
N1 C7 H7 . . 118.6 ?
C6 C7 H7 . . 118.6 ?
O2 C8 C9 . . 113.9(3) ?
O2 C8 H8A . . 108.8 ?
C9 C8 H8A . . 108.8 ?
O2 C8 H8B . . 108.8 ?
C9 C8 H8B . . 108.8 ?
H8A C8 H8B . . 107.7 ?
C10 C9 C8 . . 112.4(3) ?
C10 C9 H9A . . 109.1 ?
C8 C9 H9A . . 109.1 ?
C10 C9 H9B . . 109.1 ?
C8 C9 H9B . . 109.1 ?
H9A C9 H9B . . 107.9 ?
N2 C10 C11 . . 120.0(4) ?
N2 C10 C9 . . 118.5(4) ?
C11 C10 C9 . . 121.5(4) ?
C12 C11 C10 . . 121.0(4) ?
C12 C11 H11 . . 119.5 ?
C10 C11 H11 . . 119.5 ?
C13 C12 C11 . . 118.9(4) ?
C13 C12 H12 . . 120.6 ?
C11 C12 H12 . . 120.6 ?
C12 C13 C14 . . 119.1(4) ?
C12 C13 H13 . . 120.5 ?
C14 C13 H13 . . 120.5 ?
N2 C14 C13 . . 122.4(4) ?
N2 C14 H14 . . 118.8 ?
C13 C14 H14 . . 118.8 ?
O3 C15 C16 . . 113.4(3) ?
O3 C15 H15A . . 108.9 ?
C16 C15 H15A . . 108.9 ?
O3 C15 H15B . . 108.9 ?
C16 C15 H15B . . 108.9 ?
H15A C15 H15B . . 107.7 ?
C17 C16 C15 . . 113.2(3) ?
C17 C16 H16A . . 108.9 ?
C15 C16 H16A . . 108.9 ?
C17 C16 H16B . . 108.9 ?
C15 C16 H16B . . 108.9 ?
H16A C16 H16B . . 107.7 ?
N3 C17 C18 . . 120.4(4) ?
N3 C17 C16 . . 119.7(3) ?
C18 C17 C16 . . 119.9(4) ?
C19 C18 C17 . . 120.4(4) ?
C19 C18 H18 . . 119.8 ?
C17 C18 H18 . . 119.8 ?
C20 C19 C18 . . 118.6(4) ?
C20 C19 H19 . . 120.7 ?
C18 C19 H19 . . 120.7 ?
C19 C20 C21 . . 119.0(4) ?
C19 C20 H20 . . 120.5 ?
C21 C20 H20 . . 120.5 ?
N3 C21 C20 . . 123.6(4) ?
N3 C21 H21 . . 118.2 ?
C20 C21 H21 . . 118.2 ?
N13 C22 C23 . . 162(3) ?
N13' C22' C23' . . 167(10) ?
C22' C23' H23D . . 109.5 ?
C22' C23' H23E . . 109.5 ?
H23D C23' H23E . . 109.5 ?
C22' C23' H23F . . 109.4 ?
H23D C23' H23F . . 109.5 ?
H23E C23' H23F . . 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 O3 . 1.907(3) ?
Co1 O2 . 1.909(2) ?
Co1 O1 . 1.914(2) ?
Co1 N4 . 1.933(3) ?
Co1 N2 . 1.958(3) ?
Co1 N1 . 1.977(3) ?
Co1 Co2 . 2.6020(7) ?
Co2 O3 . 1.916(2) ?
Co2 O1 . 1.920(2) ?
Co2 N10 . 1.926(3) ?
Co2 N7 . 1.936(3) ?
Co2 O2 . 1.942(2) ?
Co2 N3 . 1.977(3) ?
N1 C7 . 1.349(4) ?
N1 C3 . 1.353(4) ?
N2 C14 . 1.345(5) ?
N2 C10 . 1.353(5) ?
N3 C21 . 1.343(5) ?
N3 C17 . 1.354(5) ?
N4 N5 . 1.181(5) ?
N5 N6 . 1.137(5) ?
N7 N8 . 1.196(5) ?
N8 N9 . 1.145(5) ?
N10 N11 . 1.199(4) ?
N11 N12 . 1.163(4) ?
N13 C22 . 1.12(2) ?
N13' C22' . 1.15(12) ?
O1 C1 . 1.419(4) ?
O2 C8 . 1.423(4) ?
O3 C15 . 1.413(4) ?
C1 C2 . 1.526(5) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 C3 . 1.501(5) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 C4 . 1.388(5) ?
C4 C5 . 1.371(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.360(6) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.378(5) ?
C6 H6 . 0.9300 ?
C7 H7 . 0.9300 ?
C8 C9 . 1.522(5) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 C10 . 1.500(5) ?
C9 H9A . 0.9700 ?
C9 H9B . 0.9700 ?
C10 C11 . 1.384(6) ?
C11 C12 . 1.362(6) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.361(6) ?
C12 H12 . 0.9300 ?
C13 C14 . 1.378(6) ?
C13 H13 . 0.9300 ?
C14 H14 . 0.9300 ?
C15 C16 . 1.520(5) ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C17 . 1.495(5) ?
C16 H16A . 0.9700 ?
C16 H16B . 0.9700 ?
C17 C18 . 1.396(5) ?
C18 C19 . 1.374(6) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.369(6) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.370(6) ?
C20 H20 . 0.9300 ?
C21 H21 . 0.9300 ?
C22 C23 . 1.51(3) ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
C22' C23' . 1.49(9) ?
C23' H23D . 0.9600 ?
C23' H23E . 0.9600 ?
C23' H23F . 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
_geom_hbond_publ_flag
C6A H6A1 N2B 1_455 0.97 2.42 3.382(3) 169 yes
C8A H8A2 N1A 2_657 0.96 2.57 3.384(4) 142 yes
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
O2 Co1 Co2 O3 . . . . -121.83(14) ?
O1 Co1 Co2 O3 . . . . 118.84(14) ?
N4 Co1 Co2 O3 . . . . -63.50(16) ?
N2 Co1 Co2 O3 . . . . 177.63(15) ?
N1 Co1 Co2 O3 . . . . 53.28(14) ?
O3 Co1 Co2 O1 . . . . -118.84(14) ?
O2 Co1 Co2 O1 . . . . 119.33(14) ?
N4 Co1 Co2 O1 . . . . 177.66(16) ?
N2 Co1 Co2 O1 . . . . 58.79(15) ?
N1 Co1 Co2 O1 . . . . -65.56(15) ?
O3 Co1 Co2 N10 . . . . -54.07(15) ?
O2 Co1 Co2 N10 . . . . -175.90(16) ?
O1 Co1 Co2 N10 . . . . 64.77(16) ?
N4 Co1 Co2 N10 . . . . -117.57(17) ?
N2 Co1 Co2 N10 . . . . 123.56(16) ?
N1 Co1 Co2 N10 . . . . -0.79(16) ?
O3 Co1 Co2 N7 . . . . -175.47(16) ?
O2 Co1 Co2 N7 . . . . 62.70(16) ?
O1 Co1 Co2 N7 . . . . -56.63(17) ?
N4 Co1 Co2 N7 . . . . 121.03(18) ?
N2 Co1 Co2 N7 . . . . 2.16(17) ?
N1 Co1 Co2 N7 . . . . -122.19(17) ?
O3 Co1 Co2 O2 . . . . 121.83(14) ?
O1 Co1 Co2 O2 . . . . -119.33(14) ?
N4 Co1 Co2 O2 . . . . 58.33(16) ?
N2 Co1 Co2 O2 . . . . -60.54(15) ?
N1 Co1 Co2 O2 . . . . 175.11(14) ?
O3 Co1 Co2 N3 . . . . 64.34(15) ?
O2 Co1 Co2 N3 . . . . -57.50(15) ?
O1 Co1 Co2 N3 . . . . -176.82(15) ?
N4 Co1 Co2 N3 . . . . 0.84(17) ?
N2 Co1 Co2 N3 . . . . -118.03(16) ?
N1 Co1 Co2 N3 . . . . 117.62(16) ?
O3 Co1 N1 C7 . . . . -75.3(3) ?
O2 Co1 N1 C7 . . . . -91.2(7) ?
O1 Co1 N1 C7 . . . . -153.7(3) ?
N4 Co1 N1 C7 . . . . 20.9(3) ?
N2 Co1 N1 C7 . . . . 110.5(3) ?
Co2 Co1 N1 C7 . . . . -111.4(3) ?
O3 Co1 N1 C3 . . . . 102.3(3) ?
O2 Co1 N1 C3 . . . . 86.4(7) ?
O1 Co1 N1 C3 . . . . 23.9(3) ?
N4 Co1 N1 C3 . . . . -161.5(3) ?
N2 Co1 N1 C3 . . . . -71.9(3) ?
Co2 Co1 N1 C3 . . . . 66.2(3) ?
O3 Co1 N2 C14 . . . . -156.3(9) ?
O2 Co1 N2 C14 . . . . 148.3(3) ?
O1 Co1 N2 C14 . . . . -132.0(3) ?
N4 Co1 N2 C14 . . . . 55.4(3) ?
N1 Co1 N2 C14 . . . . -35.7(3) ?
Co2 Co1 N2 C14 . . . . -171.2(2) ?
O3 Co1 N2 C10 . . . . 27.7(11) ?
O2 Co1 N2 C10 . . . . -27.7(3) ?
O1 Co1 N2 C10 . . . . 52.0(3) ?
N4 Co1 N2 C10 . . . . -120.6(3) ?
N1 Co1 N2 C10 . . . . 148.3(3) ?
Co2 Co1 N2 C10 . . . . 12.8(3) ?
O3 Co2 N3 C21 . . . . -154.7(3) ?
O1 Co2 N3 C21 . . . . 148.7(7) ?
N10 Co2 N3 C21 . . . . -64.7(3) ?
N7 Co2 N3 C21 . . . . 29.0(3) ?
O2 Co2 N3 C21 . . . . 125.6(3) ?
Co1 Co2 N3 C21 . . . . 163.7(3) ?
O3 Co2 N3 C17 . . . . 20.4(3) ?
O1 Co2 N3 C17 . . . . -36.2(10) ?
N10 Co2 N3 C17 . . . . 110.4(3) ?
N7 Co2 N3 C17 . . . . -155.9(3) ?
O2 Co2 N3 C17 . . . . -59.3(3) ?
Co1 Co2 N3 C17 . . . . -21.2(4) ?
O3 Co1 N4 N5 . . . . -125.1(3) ?
O2 Co1 N4 N5 . . . . -44.4(3) ?
O1 Co1 N4 N5 . . . . -72.5(10) ?
N2 Co1 N4 N5 . . . . 51.4(3) ?
N1 Co1 N4 N5 . . . . 145.4(3) ?
Co2 Co1 N4 N5 . . . . -83.7(4) ?
Co1 N4 N5 N6 . . . . 172(7) ?
O3 Co2 N7 N8 . . . . 52.6(10) ?
O1 Co2 N7 N8 . . . . 36.3(3) ?
N10 Co2 N7 N8 . . . . -59.3(4) ?
O2 Co2 N7 N8 . . . . 114.9(3) ?
N3 Co2 N7 N8 . . . . -151.6(3) ?
Co1 Co2 N7 N8 . . . . 74.1(4) ?
Co2 N7 N8 N9 . . . . 18E1(10) ?
O3 Co2 N10 N11 . . . . 151.3(3) ?
O1 Co2 N10 N11 . . . . -130.7(3) ?
N7 Co2 N10 N11 . . . . -37.2(3) ?
O2 Co2 N10 N11 . . . . 172.6(5) ?
N3 Co2 N10 N11 . . . . 54.3(3) ?
Co1 Co2 N10 N11 . . . . -172.5(3) ?
Co2 N10 N11 N12 . . . . -161(4) ?
O3 Co1 O1 C1 . . . . -83.7(3) ?
O2 Co1 O1 C1 . . . . -166.0(3) ?
N4 Co1 O1 C1 . . . . -137.4(8) ?
N2 Co1 O1 C1 . . . . 99.1(3) ?
N1 Co1 O1 C1 . . . . 4.5(3) ?
Co2 Co1 O1 C1 . . . . -124.7(3) ?
O3 Co1 O1 Co2 . . . . 41.02(9) ?
O2 Co1 O1 Co2 . . . . -41.27(10) ?
N4 Co1 O1 Co2 . . . . -12.7(9) ?
N2 Co1 O1 Co2 . . . . -136.12(11) ?
N1 Co1 O1 Co2 . . . . 129.19(11) ?
O3 Co2 O1 C1 . . . . 81.9(3) ?
N10 Co2 O1 C1 . . . . -6.8(3) ?
N7 Co2 O1 C1 . . . . -100.7(3) ?
O2 Co2 O1 C1 . . . . 163.3(3) ?
N3 Co2 O1 C1 . . . . 139.7(7) ?
Co1 Co2 O1 C1 . . . . 122.7(3) ?
O3 Co2 O1 Co1 . . . . -40.86(10) ?
N10 Co2 O1 Co1 . . . . -129.47(12) ?
N7 Co2 O1 Co1 . . . . 136.55(13) ?
O2 Co2 O1 Co1 . . . . 40.58(9) ?
N3 Co2 O1 Co1 . . . . 17.0(8) ?
O3 Co1 O2 C8 . . . . -164.8(3) ?
O1 Co1 O2 C8 . . . . -84.8(3) ?
N4 Co1 O2 C8 . . . . 99.4(3) ?
N2 Co1 O2 C8 . . . . 9.5(3) ?
N1 Co1 O2 C8 . . . . -148.7(6) ?
Co2 Co1 O2 C8 . . . . -125.6(3) ?
O3 Co1 O2 Co2 . . . . -39.24(9) ?
O1 Co1 O2 Co2 . . . . 40.73(10) ?
N4 Co1 O2 Co2 . . . . -135.03(12) ?
N2 Co1 O2 Co2 . . . . 135.08(11) ?
N1 Co1 O2 Co2 . . . . -23.1(7) ?
O3 Co2 O2 C8 . . . . 163.5(3) ?
O1 Co2 O2 C8 . . . . 83.6(3) ?
N10 Co2 O2 C8 . . . . 141.8(6) ?
N7 Co2 O2 C8 . . . . -8.4(3) ?
N3 Co2 O2 C8 . . . . -100.0(3) ?
Co1 Co2 O2 C8 . . . . 124.3(3) ?
O3 Co2 O2 Co1 . . . . 39.18(9) ?
O1 Co2 O2 Co1 . . . . -40.74(9) ?
N10 Co2 O2 Co1 . . . . 17.5(7) ?
N7 Co2 O2 Co1 . . . . -132.67(12) ?
N3 Co2 O2 Co1 . . . . 135.66(12) ?
O2 Co1 O3 C15 . . . . -85.8(2) ?
O1 Co1 O3 C15 . . . . -166.7(3) ?
N4 Co1 O3 C15 . . . . 6.1(3) ?
N2 Co1 O3 C15 . . . . -142.0(9) ?
N1 Co1 O3 C15 . . . . 97.2(3) ?
Co2 Co1 O3 C15 . . . . -125.6(3) ?
O2 Co1 O3 Co2 . . . . 39.83(9) ?
O1 Co1 O3 Co2 . . . . -41.11(9) ?
N4 Co1 O3 Co2 . . . . 131.71(12) ?
N2 Co1 O3 Co2 . . . . -16.4(10) ?
N1 Co1 O3 Co2 . . . . -137.24(11) ?
O1 Co2 O3 C15 . . . . 169.1(3) ?
N10 Co2 O3 C15 . . . . -95.4(3) ?
N7 Co2 O3 C15 . . . . 152.4(8) ?
O2 Co2 O3 C15 . . . . 88.9(3) ?
N3 Co2 O3 C15 . . . . -3.2(3) ?
Co1 Co2 O3 C15 . . . . 128.1(3) ?
O1 Co2 O3 Co1 . . . . 41.02(10) ?
N10 Co2 O3 Co1 . . . . 136.53(12) ?
N7 Co2 O3 Co1 . . . . 24.4(8) ?
O2 Co2 O3 Co1 . . . . -39.18(9) ?
N3 Co2 O3 Co1 . . . . -131.30(11) ?
Co1 O1 C1 C2 . . . . -49.8(4) ?
Co2 O1 C1 C2 . . . . -154.5(2) ?
O1 C1 C2 C3 . . . . 78.0(4) ?
C7 N1 C3 C4 . . . . -1.5(6) ?
Co1 N1 C3 C4 . . . . -179.1(3) ?
C7 N1 C3 C2 . . . . 174.6(4) ?
Co1 N1 C3 C2 . . . . -3.0(5) ?
C1 C2 C3 N1 . . . . -49.4(5) ?
C1 C2 C3 C4 . . . . 126.7(4) ?
N1 C3 C4 C5 . . . . -0.2(7) ?
C2 C3 C4 C5 . . . . -176.2(4) ?
C3 C4 C5 C6 . . . . 1.8(7) ?
C4 C5 C6 C7 . . . . -1.7(7) ?
C3 N1 C7 C6 . . . . 1.6(6) ?
Co1 N1 C7 C6 . . . . 179.3(3) ?
C5 C6 C7 N1 . . . . 0.0(7) ?
Co1 O2 C8 C9 . . . . 32.7(4) ?
Co2 O2 C8 C9 . . . . -72.9(4) ?
O2 C8 C9 C10 . . . . -68.6(5) ?
C14 N2 C10 C11 . . . . 2.4(6) ?
Co1 N2 C10 C11 . . . . 178.4(3) ?
C14 N2 C10 C9 . . . . -175.4(3) ?
Co1 N2 C10 C9 . . . . 0.6(5) ?
C8 C9 C10 N2 . . . . 50.3(5) ?
C8 C9 C10 C11 . . . . -127.5(4) ?
N2 C10 C11 C12 . . . . -0.7(6) ?
C9 C10 C11 C12 . . . . 177.0(4) ?
C10 C11 C12 C13 . . . . -1.0(7) ?
C11 C12 C13 C14 . . . . 1.1(7) ?
C10 N2 C14 C13 . . . . -2.4(6) ?
Co1 N2 C14 C13 . . . . -178.6(3) ?
C12 C13 C14 N2 . . . . 0.6(6) ?
Co1 O3 C15 C16 . . . . 71.6(4) ?
Co2 O3 C15 C16 . . . . -36.6(4) ?
O3 C15 C16 C17 . . . . 69.0(4) ?
C21 N3 C17 C18 . . . . 0.3(6) ?
Co2 N3 C17 C18 . . . . -174.8(3) ?
C21 N3 C17 C16 . . . . 180.0(4) ?
Co2 N3 C17 C16 . . . . 4.9(5) ?
C15 C16 C17 N3 . . . . -51.8(5) ?
C15 C16 C17 C18 . . . . 127.9(4) ?
N3 C17 C18 C19 . . . . 0.8(7) ?
C16 C17 C18 C19 . . . . -178.9(4) ?
C17 C18 C19 C20 . . . . -1.6(8) ?
C18 C19 C20 C21 . . . . 1.3(8) ?
C17 N3 C21 C20 . . . . -0.7(6) ?
Co2 N3 C21 C20 . . . . 174.6(4) ?
C19 C20 C21 N3 . . . . -0.2(8) ?
