#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/25/2222524.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2222524
loop_
_publ_author_name
'Wang, Yan-Jun'
'Hu, Rui-Ding'
'Lin, Qiu-Yue'
'Cheng, Jian-Ping'
_publ_section_title
;Tris(1H-imidazole-κN³)(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato-κ³O²,O³,O⁷)cobalt(II)
 3.35-hydrate
;
_journal_coeditor_code           AT2795
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m854
_journal_paper_doi               10.1107/S1600536809024039
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          '[Co (C8 H8 O5) (C3 H4 N2)3], 3.35H2 O'
_chemical_formula_moiety         'C17 H26.70 Co N6 O8.35'
_chemical_formula_sum            'C17 H26.7 Co N6 O8.35'
_chemical_formula_weight         507.67
_chemical_name_systematic
;
Tris(1H-imidazole-κN³)(7-oxabicyclo[2.2.1]heptane-2,3-
dicarboxylato-κ³O²,O³,O⁷)cobalt(II)
;
_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                109.912(2)
_cell_angle_beta                 104.3940(10)
_cell_angle_gamma                95.354(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2666(2)
_cell_length_b                   12.6522(5)
_cell_length_c                   12.7200(3)
_cell_measurement_reflns_used    8576
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.65
_cell_measurement_theta_min      1.75
_cell_volume                     1188.23(7)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_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  0.0240
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18153
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.776
_exptl_absorpt_correction_T_max  0.798
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.419
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             529
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.290
_refine_diff_density_max         1.538
_refine_diff_density_min         -0.743
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5402
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0713
_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)+(0.1424P)²+2.537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2352
_refine_ls_wR_factor_ref         0.2412
_reflns_number_gt                4712
_reflns_number_total             5402
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            at2795.cif
_cod_data_source_block           I
_cod_original_cell_volume        1188.23(6)
_cod_original_formula_sum        'C17 H26.70 Co N6 O8.35'
_cod_database_code               2222524
_cod_database_fobs_code          2222524
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 0.63081(6) 0.68205(4) 0.83619(4) 0.0284(2) Uani d . 1 . .
N N1 0.7319(4) 0.7409(3) 1.0204(3) 0.0341(7) Uani d . 1 . .
N N2 0.6963(5) 0.5190(3) 0.8077(3) 0.0346(7) Uani d . 1 . .
N N3 0.3830(4) 0.6199(3) 0.8333(3) 0.0349(7) Uani d . 1 . .
N N4 0.9131(7) 0.8220(5) 1.2013(5) 0.0693(14) Uani d . 1 . .
H H4C 1.0039 0.8564 1.2590 0.083 Uiso calc R 1 . .
N N5 0.6939(6) 0.3370(3) 0.7193(5) 0.0574(12) Uani d . 1 . .
H H5B 0.6793 0.2715 0.6638 0.069 Uiso calc R 1 . .
N N6 0.1391(6) 0.5038(5) 0.7969(5) 0.0643(13) Uani d . 1 . .
H H6B 0.0643 0.4437 0.7798 0.077 Uiso calc R 1 . .
O O1 0.8683(4) 0.7508(3) 0.8304(3) 0.0391(7) Uani d . 1 . .
O O1W 0.7281(7) 0.8341(4) 0.4258(4) 0.0742(13) Uani d . 1 . .
H H1WA 0.7302 0.9031 0.4678 0.089 Uiso d R 1 . .
H H1WB 0.6385 0.7925 0.4222 0.089 Uiso d R 1 . .
O O2W 0.3268(4) 0.9162(3) 0.4450(2) 0.0376(7) Uani d . 1 . .
H H2WA 0.2966 0.8498 0.4443 0.045 Uiso d R 1 . .
H H2WB 0.4062 0.9147 0.4132 0.045 Uiso d R 1 . .
O O2 0.5497(5) 0.6445(3) 0.6545(3) 0.0451(8) Uani d . 1 . .
O O3 1.0444(5) 0.8533(4) 0.7804(5) 0.0725(14) Uani d . 1 . .
O O3W 1.091(2) 0.5698(11) 0.5348(6) 0.191(9) Uani d P 0.62 A 1
H H3WA 1.1554 0.5213 0.5352 0.229 Uiso d PR 0.62 A 1
H H3WB 1.1423 0.6254 0.5251 0.229 Uiso d PR 0.62 A 1
O O3W' 0.9060(13) 0.5536(8) 0.5087(6) 0.044(2) Uani d P 0.38 B 2
H H4WA 0.8377 0.5995 0.5196 0.052 Uiso d PR 0.38 B 2
H H4WB 0.8626 0.4913 0.5114 0.052 Uiso d PR 0.38 B 2
O O4W 1.0657(12) 0.8869(16) 0.5732(9) 0.091(6) Uani d P 0.35 . .
H H5WA 1.0732 0.9208 0.6450 0.110 Uiso d PR 0.35 . .
H H5WB 1.0588 0.8156 0.5590 0.110 Uiso d PR 0.35 . .
O O4 0.6568(6) 0.6890(3) 0.5285(3) 0.0546(9) Uani d . 1 . .
O O5 0.5636(4) 0.8523(2) 0.8560(2) 0.0317(6) Uani d . 1 . .
C C1 0.7756(5) 0.9070(3) 0.7836(4) 0.0356(8) Uani d . 1 . .
H H1A 0.8265 0.9744 0.7730 0.043 Uiso calc R 1 . .
C C2 0.7068(5) 0.9451(3) 0.8892(4) 0.0362(9) Uani d . 1 . .
H H2A 0.7914 0.9584 0.9640 0.043 Uiso calc R 1 . .
C C3 0.6172(7) 1.0455(4) 0.8901(5) 0.0495(12) Uani d . 1 . .
H H3A 0.6853 1.1039 0.8772 0.059 Uiso calc R 1 . .
H H3B 0.5916 1.0798 0.9634 0.059 Uiso calc R 1 . .
C C4 0.4520(7) 0.9865(4) 0.7860(5) 0.0472(11) Uani d . 1 . .
H H4A 0.3510 0.9953 0.8114 0.057 Uiso calc R 1 . .
H H4B 0.4464 1.0163 0.7246 0.057 Uiso calc R 1 . .
C C5 0.4739(5) 0.8612(3) 0.7458(4) 0.0343(8) Uani d . 1 . .
H H5A 0.3661 0.8060 0.7038 0.041 Uiso calc R 1 . .
C C6 0.6067(5) 0.8427(3) 0.6801(4) 0.0342(8) Uani d . 1 . .
H H6A 0.5887 0.8810 0.6241 0.041 Uiso calc R 1 . .
C C7 0.9075(5) 0.8317(4) 0.7984(4) 0.0385(9) Uani d . 1 . .
C C8 0.6040(6) 0.7161(4) 0.6169(4) 0.0371(9) Uani d . 1 . .
C C9 0.3052(6) 0.5083(4) 0.8036(5) 0.0453(11) Uani d . 1 . .
H H9A 0.3589 0.4457 0.7901 0.054 Uiso calc R 1 . .
C C10 0.1132(5) 0.6143(4) 0.8230(4) 0.0339(8) Uani d . 1 . .
H H10A 0.0110 0.6385 0.8261 0.041 Uiso calc R 1 . .
C C11 0.2615(5) 0.6804(4) 0.8431(4) 0.0380(9) Uani d . 1 . .
H H11A 0.2776 0.7591 0.8617 0.046 Uiso calc R 1 . .
C C12 0.6597(6) 0.4343(4) 0.7060(5) 0.0455(10) Uani d . 1 . .
H H12A 0.6159 0.4406 0.6341 0.055 Uiso calc R 1 . .
C C13 0.7553(8) 0.3606(5) 0.8352(6) 0.0592(15) Uani d . 1 . .
H H13A 0.7900 0.3096 0.8703 0.071 Uiso calc R 1 . .
C C14 0.7564(7) 0.4729(4) 0.8902(5) 0.0479(11) Uani d . 1 . .
H H14A 0.7921 0.5128 0.9709 0.057 Uiso calc R 1 . .
C C15 0.8950(6) 0.7955(5) 1.0852(4) 0.0519(12) Uani d . 1 . .
H H15A 0.9810 0.8122 1.0548 0.062 Uiso calc R 1 . .
C C16 0.7597(6) 0.7835(4) 1.2069(3) 0.0349(8) Uani d . 1 . .
H H16A 0.7321 0.7890 1.2749 0.042 Uiso calc R 1 . .
C C17 0.6539(6) 0.7360(4) 1.0978(4) 0.0404(9) Uani d . 1 . .
H H17A 0.5397 0.7035 1.0787 0.048 Uiso calc R 1 . .
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
O1 Co1 O2 . . 85.20(14) ?
O1 Co1 N3 . . 175.35(12) ?
O2 Co1 N3 . . 91.49(15) ?
O1 Co1 N1 . . 88.60(14) ?
O2 Co1 N1 . . 172.12(13) ?
N3 Co1 N1 . . 94.41(14) ?
O1 Co1 N2 . . 91.64(13) ?
O2 Co1 N2 . . 91.04(13) ?
N3 Co1 N2 . . 91.68(14) ?
N1 Co1 N2 . . 93.99(14) ?
O1 Co1 O5 . . 86.79(11) ?
O2 Co1 O5 . . 85.90(11) ?
N3 Co1 O5 . . 89.72(12) ?
N1 Co1 O5 . . 88.91(12) ?
N2 Co1 O5 . . 176.67(12) ?
C17 N1 C15 . . 104.9(4) ?
C17 N1 Co1 . . 128.7(3) ?
C15 N1 Co1 . . 126.4(3) ?
C12 N2 C14 . . 105.6(4) ?
C12 N2 Co1 . . 125.7(3) ?
C14 N2 Co1 . . 127.8(3) ?
C11 N3 C9 . . 105.4(4) ?
C11 N3 Co1 . . 125.4(3) ?
C9 N3 Co1 . . 128.4(3) ?
C16 N4 C15 . . 105.8(5) ?
C16 N4 H4C . . 127.1 ?
C15 N4 H4C . . 127.1 ?
C12 N5 C13 . . 107.7(4) ?
C12 N5 H5B . . 126.2 ?
C13 N5 H5B . . 126.2 ?
C9 N6 C10 . . 106.3(4) ?
C9 N6 H6B . . 126.9 ?
C10 N6 H6B . . 126.9 ?
C7 O1 Co1 . . 129.5(3) ?
H1WA O1W H1WB . . 108.4 ?
H2WA O2W H2WB . . 108.8 ?
C8 O2 Co1 . . 118.5(3) ?
H3WA O3W H3WB . . 108.3 ?
H4WA O3W' H4WB . . 108.1 ?
H5WA O4W H5WB . . 108.2 ?
C2 O5 C5 . . 96.4(3) ?
C2 O5 Co1 . . 115.2(2) ?
C5 O5 Co1 . . 114.1(2) ?
C7 C1 C2 . . 111.4(4) ?
C7 C1 C6 . . 114.2(3) ?
C2 C1 C6 . . 101.4(3) ?
C7 C1 H1A . . 109.9 ?
C2 C1 H1A . . 109.9 ?
C6 C1 H1A . . 109.9 ?
O5 C2 C3 . . 101.6(3) ?
O5 C2 C1 . . 102.2(3) ?
C3 C2 C1 . . 110.4(4) ?
O5 C2 H2A . . 113.8 ?
C3 C2 H2A . . 113.8 ?
C1 C2 H2A . . 113.8 ?
C2 C3 C4 . . 102.0(3) ?
C2 C3 H3A . . 111.4 ?
C4 C3 H3A . . 111.4 ?
C2 C3 H3B . . 111.4 ?
C4 C3 H3B . . 111.4 ?
H3A C3 H3B . . 109.2 ?
C5 C4 C3 . . 101.3(4) ?
C5 C4 H4A . . 111.5 ?
C3 C4 H4A . . 111.5 ?
C5 C4 H4B . . 111.5 ?
C3 C4 H4B . . 111.5 ?
H4A C4 H4B . . 109.3 ?
O5 C5 C6 . . 101.7(3) ?
O5 C5 C4 . . 102.2(3) ?
C6 C5 C4 . . 111.2(4) ?
O5 C5 H5A . . 113.5 ?
C6 C5 H5A . . 113.5 ?
C4 C5 H5A . . 113.5 ?
C8 C6 C5 . . 112.3(4) ?
C8 C6 C1 . . 113.4(3) ?
C5 C6 C1 . . 101.0(3) ?
C8 C6 H6A . . 110.0 ?
C5 C6 H6A . . 110.0 ?
C1 C6 H6A . . 110.0 ?
O3 C7 O1 . . 124.0(4) ?
O3 C7 C1 . . 119.2(4) ?
O1 C7 C1 . . 116.9(4) ?
O2 C8 O4 . . 123.3(4) ?
O2 C8 C6 . . 119.2(4) ?
O4 C8 C6 . . 117.4(4) ?
N6 C9 N3 . . 109.5(4) ?
N6 C9 H9A . . 125.2 ?
N3 C9 H9A . . 125.2 ?
C11 C10 N6 . . 107.3(4) ?
C11 C10 H10A . . 126.3 ?
N6 C10 H10A . . 126.3 ?
N3 C11 C10 . . 111.4(4) ?
N3 C11 H11A . . 124.3 ?
C10 C11 H11A . . 124.3 ?
N2 C12 N5 . . 111.1(5) ?
N2 C12 H12A . . 124.5 ?
N5 C12 H12A . . 124.5 ?
N5 C13 C14 . . 106.5(5) ?
N5 C13 H13A . . 126.8 ?
C14 C13 H13A . . 126.8 ?
C13 C14 N2 . . 109.2(5) ?
C13 C14 H14A . . 125.4 ?
N2 C14 H14A . . 125.4 ?
N4 C15 N1 . . 109.9(5) ?
N4 C15 H15A . . 125.1 ?
N1 C15 H15A . . 125.1 ?
C17 C16 N4 . . 108.0(4) ?
C17 C16 H16A . . 126.0 ?
N4 C16 H16A . . 126.0 ?
N1 C17 C16 . . 111.4(4) ?
N1 C17 H17A . . 124.3 ?
C16 C17 H17A . . 124.3 ?
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 O1 . 2.101(3) ?
Co1 O2 . 2.107(3) ?
Co1 N3 . 2.112(3) ?
Co1 N1 . 2.113(3) ?
Co1 N2 . 2.116(3) ?
Co1 O5 . 2.222(3) ?
N1 C17 . 1.319(6) ?
N1 C15 . 1.364(6) ?
N2 C12 . 1.310(6) ?
N2 C14 . 1.378(6) ?
N3 C11 . 1.323(5) ?
N3 C9 . 1.377(6) ?
N4 C16 . 1.343(7) ?
N4 C15 . 1.363(7) ?
N4 H4C . 0.8600 ?
N5 C12 . 1.344(7) ?
N5 C13 . 1.350(8) ?
N5 H5B . 0.8600 ?
N6 C9 . 1.349(7) ?
N6 C10 . 1.374(7) ?
N6 H6B . 0.8600 ?
O1 C7 . 1.268(5) ?
O1W H1WA . 0.8501 ?
O1W H1WB . 0.8499 ?
O2W H2WA . 0.8500 ?
O2W H2WB . 0.8503 ?
O2 C8 . 1.257(6) ?
O3 C7 . 1.234(6) ?
O3W H3WA . 0.8500 ?
O3W H3WB . 0.8498 ?
O3W' H4WA . 0.8499 ?
O3W' H4WB . 0.8502 ?
O4W H5WA . 0.8500 ?
O4W H5WB . 0.8502 ?
O4 C8 . 1.258(5) ?
O5 C2 . 1.453(5) ?
O5 C5 . 1.461(5) ?
C1 C7 . 1.531(6) ?
C1 C2 . 1.534(6) ?
C1 C6 . 1.578(6) ?
C1 H1A . 0.9800 ?
C2 C3 . 1.528(6) ?
C2 H2A . 0.9800 ?
C3 C4 . 1.553(8) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C5 . 1.534(6) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 C6 . 1.526(6) ?
C5 H5A . 0.9800 ?
C6 C8 . 1.523(6) ?
C6 H6A . 0.9800 ?
C9 H9A . 0.9300 ?
C10 C11 . 1.333(6) ?
C10 H10A . 0.9300 ?
C11 H11A . 0.9300 ?
C12 H12A . 0.9300 ?
C13 C14 . 1.351(7) ?
C13 H13A . 0.9300 ?
C14 H14A . 0.9300 ?
C15 H15A . 0.9300 ?
C16 C17 . 1.336(6) ?
C16 H16A . 0.9300 ?
C17 H17A . 0.9300 ?
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
O1W H1WA O2W 2_676 0.85 2.33 3.161(6) 167.0
O2W H2WA N5 2_666 0.85 2.59 3.133(5) 123.2
O2W H2WB O2W 2_676 0.85 2.69 3.084(7) 110.1
O1W H1WB O4 . 0.85 2.17 2.690(6) 119.4
N5 H5B O2W 2_666 0.86 2.29 3.133(5) 165.3
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
O1 Co1 N1 C17 . . . . 176.2(4) ?
N3 Co1 N1 C17 . . . . -0.2(4) ?
N2 Co1 N1 C17 . . . . -92.2(4) ?
O5 Co1 N1 C17 . . . . 89.4(4) ?
O1 Co1 N1 C15 . . . . -2.2(4) ?
N3 Co1 N1 C15 . . . . -178.6(4) ?
N2 Co1 N1 C15 . . . . 89.4(4) ?
O5 Co1 N1 C15 . . . . -89.0(4) ?
O1 Co1 N2 C12 . . . . -94.7(4) ?
O2 Co1 N2 C12 . . . . -9.4(4) ?
N3 Co1 N2 C12 . . . . 82.1(4) ?
N1 Co1 N2 C12 . . . . 176.6(4) ?
O1 Co1 N2 C14 . . . . 98.0(4) ?
O2 Co1 N2 C14 . . . . -176.7(4) ?
N3 Co1 N2 C14 . . . . -85.2(4) ?
N1 Co1 N2 C14 . . . . 9.3(4) ?
O2 Co1 N3 C11 . . . . -86.7(4) ?
N1 Co1 N3 C11 . . . . 88.1(4) ?
N2 Co1 N3 C11 . . . . -177.7(4) ?
O5 Co1 N3 C11 . . . . -0.8(4) ?
O2 Co1 N3 C9 . . . . 82.4(4) ?
N1 Co1 N3 C9 . . . . -102.9(4) ?
N2 Co1 N3 C9 . . . . -8.7(4) ?
O5 Co1 N3 C9 . . . . 168.3(4) ?
O2 Co1 O1 C7 . . . . 59.9(4) ?
N1 Co1 O1 C7 . . . . -115.3(4) ?
N2 Co1 O1 C7 . . . . 150.8(4) ?
O5 Co1 O1 C7 . . . . -26.3(4) ?
O1 Co1 O2 C8 . . . . -38.7(3) ?
N3 Co1 O2 C8 . . . . 138.0(4) ?
N2 Co1 O2 C8 . . . . -130.3(3) ?
O5 Co1 O2 C8 . . . . 48.4(3) ?
O1 Co1 O5 C2 . . . . -16.1(3) ?
O2 Co1 O5 C2 . . . . -101.6(3) ?
N3 Co1 O5 C2 . . . . 166.9(3) ?
N1 Co1 O5 C2 . . . . 72.5(3) ?
O1 Co1 O5 C5 . . . . 94.0(3) ?
O2 Co1 O5 C5 . . . . 8.6(3) ?
N3 Co1 O5 C5 . . . . -82.9(3) ?
N1 Co1 O5 C5 . . . . -177.3(3) ?
C5 O5 C2 C3 . . . . 57.3(4) ?
Co1 O5 C2 C3 . . . . 177.8(3) ?
C5 O5 C2 C1 . . . . -56.8(3) ?
Co1 O5 C2 C1 . . . . 63.7(3) ?
C7 C1 C2 O5 . . . . -88.8(4) ?
C6 C1 C2 O5 . . . . 33.1(4) ?
C7 C1 C2 C3 . . . . 163.7(4) ?
C6 C1 C2 C3 . . . . -74.4(4) ?
O5 C2 C3 C4 . . . . -36.2(5) ?
C1 C2 C3 C4 . . . . 71.7(5) ?
C2 C3 C4 C5 . . . . 1.5(5) ?
C2 O5 C5 C6 . . . . 58.6(3) ?
Co1 O5 C5 C6 . . . . -62.7(3) ?
C2 O5 C5 C4 . . . . -56.5(4) ?
Co1 O5 C5 C4 . . . . -177.8(3) ?
C3 C4 C5 O5 . . . . 33.4(5) ?
C3 C4 C5 C6 . . . . -74.5(5) ?
O5 C5 C6 C8 . . . . 84.1(4) ?
C4 C5 C6 C8 . . . . -167.7(4) ?
O5 C5 C6 C1 . . . . -37.0(4) ?
C4 C5 C6 C1 . . . . 71.2(4) ?
C7 C1 C6 C8 . . . . 2.1(5) ?
C2 C1 C6 C8 . . . . -117.8(4) ?
C7 C1 C6 C5 . . . . 122.4(4) ?
C2 C1 C6 C5 . . . . 2.4(4) ?
Co1 O1 C7 O3 . . . . -167.8(4) ?
Co1 O1 C7 C1 . . . . 13.2(6) ?
C2 C1 C7 O3 . . . . -131.4(5) ?
C6 C1 C7 O3 . . . . 114.4(5) ?
C2 C1 C7 O1 . . . . 47.7(5) ?
C6 C1 C7 O1 . . . . -66.4(5) ?
Co1 O2 C8 O4 . . . . 135.3(4) ?
Co1 O2 C8 C6 . . . . -44.8(5) ?
C5 C6 C8 O2 . . . . -25.7(5) ?
C1 C6 C8 O2 . . . . 88.0(5) ?
C5 C6 C8 O4 . . . . 154.1(4) ?
C1 C6 C8 O4 . . . . -92.2(5) ?
C10 N6 C9 N3 . . . . 0.0(6) ?
C11 N3 C9 N6 . . . . -0.5(6) ?
Co1 N3 C9 N6 . . . . -171.2(4) ?
C9 N6 C10 C11 . . . . 0.5(6) ?
C9 N3 C11 C10 . . . . 0.8(5) ?
Co1 N3 C11 C10 . . . . 171.9(3) ?
N6 C10 C11 N3 . . . . -0.9(6) ?
C14 N2 C12 N5 . . . . -0.2(6) ?
Co1 N2 C12 N5 . . . . -169.8(3) ?
C13 N5 C12 N2 . . . . 0.0(6) ?
C12 N5 C13 C14 . . . . 0.2(6) ?
N5 C13 C14 N2 . . . . -0.3(6) ?
C12 N2 C14 C13 . . . . 0.4(6) ?
Co1 N2 C14 C13 . . . . 169.7(4) ?
C16 N4 C15 N1 . . . . -0.2(7) ?
C17 N1 C15 N4 . . . . 0.4(6) ?
Co1 N1 C15 N4 . . . . 179.2(4) ?
C15 N4 C16 C17 . . . . -0.2(6) ?
C15 N1 C17 C16 . . . . -0.6(5) ?
Co1 N1 C17 C16 . . . . -179.2(3) ?
N4 C16 C17 N1 . . . . 0.5(6) ?
