#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/79/2227992.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_2227992
loop_
_publ_author_name
'Zhang, Kou-Lin'
'Diao, Guo-Wang'
'Ng, Seik Weng'
_publ_section_title
;
 (5-Aminoisophthalato-κN)triaqua(1,10-phenanthroline-κ²N,N')cobalt(II)
 trihydrate
;
_journal_coeditor_code           SI2299
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1421
_journal_paper_doi               10.1107/S1600536810040560
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Co (C8 H5 N O4) (C12 H8 N2) (H2 O)3], 3H2 O'
_chemical_formula_moiety         'C20 H19 Co N3 O7, 3H2 O'
_chemical_formula_sum            'C20 H25 Co N3 O10'
_chemical_formula_weight         526.36
_chemical_name_systematic
;
(5-Aminoisophthalato-κN)triaqua(1,10-phenanthroline-
κ²N,N')cobalt(II) trihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.8270(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1182(2)
_cell_length_b                   13.9659(2)
_cell_length_c                   16.2850(2)
_cell_measurement_reflns_used    9790
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.5
_cell_measurement_theta_min      2.5
_cell_volume                     2289.34(6)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT (Bruker, 2004)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEXII area-detector'
_diffrn_measurement_method       'φ and ω 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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            18954
_diffrn_reflns_theta_full        28.51
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         2.49
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.811
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.458
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         5683
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0278
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0539P)²+0.5451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                5120
_reflns_number_total             5683
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            si2299.cif
_cod_data_source_block           I
_cod_original_cell_volume        2289.34(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2227992
_cod_database_fobs_code          2227992
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_
_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 0.742889(15) 0.684399(12) 0.466367(10) 0.01480(6) Uani d . 1 . .
O O1 1.15673(10) 0.53092(8) 0.26398(8) 0.0313(2) Uani d . 1 . .
O O2 1.22644(9) 0.64316(8) 0.18340(7) 0.0283(2) Uani d . 1 . .
O O3 0.92170(9) 0.91482(7) 0.09694(6) 0.02231(19) Uani d . 1 . .
O O4 0.72213(9) 0.92307(7) 0.14075(6) 0.0237(2) Uani d . 1 . .
O O1W 0.76586(10) 0.70374(8) 0.59335(6) 0.0228(2) Uani d D 1 . .
H H1W1 0.8296(15) 0.6766(13) 0.6202(12) 0.036(6) Uiso d D 1 . .
H H1W2 0.749(2) 0.7538(11) 0.6187(13) 0.052(7) Uiso d D 1 . .
O O2W 0.79629(9) 0.54265(7) 0.49718(6) 0.01971(18) Uani d D 1 . .
H H2W1 0.7468(16) 0.5247(15) 0.5321(10) 0.037(6) Uiso d D 1 . .
H H2W2 0.784(2) 0.5056(14) 0.4555(10) 0.049(6) Uiso d D 1 . .
O O3W 0.53714(9) 0.66780(8) 0.47286(6) 0.0235(2) Uani d D 1 . .
H H3W1 0.486(2) 0.6450(17) 0.4334(11) 0.057(7) Uiso d D 1 . .
H H3W2 0.509(2) 0.6474(15) 0.5168(9) 0.042(6) Uiso d D 1 . .
O O4W 0.44314(12) 0.71848(11) 0.29095(9) 0.0424(3) Uani d D 1 . .
H H4W1 0.451(2) 0.7710(11) 0.2661(14) 0.056(7) Uiso d D 1 . .
H H4W2 0.390(2) 0.6844(17) 0.2600(15) 0.067(9) Uiso d D 1 . .
O O5W 1.35918(11) 0.52866(8) 0.38701(7) 0.0276(2) Uani d D 1 . .
H H5W1 1.3070(18) 0.5252(16) 0.3431(9) 0.041(6) Uiso d D 1 . .
H H5W2 1.4231(15) 0.4911(13) 0.3801(13) 0.040(6) Uiso d D 1 . .
O O6W 1.02652(9) 0.37775(7) 0.31095(7) 0.0248(2) Uani d D 1 . .
H H6W1 1.063(2) 0.4287(10) 0.2960(13) 0.044(6) Uiso d D 1 . .
H H6W2 0.9517(13) 0.3885(15) 0.3285(13) 0.045(6) Uiso d D 1 . .
N N1 0.70534(10) 0.63853(8) 0.33691(6) 0.0168(2) Uani d D 1 . .
H H1N1 0.6259(11) 0.6547(13) 0.3202(11) 0.023(4) Uiso d D 1 . .
H H1N2 0.7054(19) 0.5782(7) 0.3384(12) 0.031(5) Uiso d D 1 . .
N N2 0.71726(11) 0.83333(8) 0.43935(7) 0.0198(2) Uani d . 1 . .
N N3 0.94173(10) 0.73017(8) 0.45306(7) 0.0186(2) Uani d . 1 . .
C C1 0.79644(12) 0.67271(9) 0.28227(7) 0.0155(2) Uani d . 1 . .
C C2 0.91651(12) 0.62476(9) 0.27734(7) 0.0166(2) Uani d . 1 . .
H H2 0.9344 0.5688 0.3074 0.020 Uiso calc R 1 . .
C C3 1.00960(11) 0.66020(9) 0.22771(7) 0.0160(2) Uani d . 1 . .
C C4 0.98255(12) 0.74438(9) 0.18275(8) 0.0170(2) Uani d . 1 . .
H H4 1.0446 0.7686 0.1498 0.020 Uiso calc R 1 . .
C C5 0.86219(11) 0.79214(9) 0.18732(7) 0.0158(2) Uani d . 1 . .
C C6 0.76966(12) 0.75642(9) 0.23778(7) 0.0168(2) Uani d . 1 . .
H H6 0.6902 0.7888 0.2415 0.020 Uiso calc R 1 . .
C C7 1.14016(11) 0.60753(9) 0.22423(8) 0.0180(2) Uani d . 1 . .
C C8 0.83353(12) 0.88295(9) 0.13858(7) 0.0164(2) Uani d . 1 . .
C C9 0.60574(14) 0.88414(11) 0.43592(9) 0.0264(3) Uani d . 1 . .
H H9 0.5278 0.8534 0.4466 0.032 Uiso calc R 1 . .
C C10 0.60072(16) 0.98217(12) 0.41679(10) 0.0316(3) Uani d . 1 . .
H H10 0.5210 1.0156 0.4157 0.038 Uiso calc R 1 . .
C C11 0.71446(17) 1.02817(11) 0.39974(9) 0.0307(3) Uani d . 1 . .
H H11 0.7127 1.0932 0.3875 0.037 Uiso calc R 1 . .
C C12 0.83406(15) 0.97630(10) 0.40083(9) 0.0259(3) Uani d . 1 . .
C C13 0.83020(13) 0.87881(10) 0.42259(8) 0.0195(2) Uani d . 1 . .
C C14 0.95735(17) 1.01683(12) 0.38069(11) 0.0365(4) Uani d . 1 . .
H H14 0.9602 1.0810 0.3657 0.044 Uiso calc R 1 . .
C C15 1.06906(17) 0.96363(13) 0.38306(12) 0.0379(4) Uani d . 1 . .
H H15 1.1469 0.9912 0.3682 0.045 Uiso calc R 1 . .
C C16 1.06940(14) 0.86486(12) 0.40818(10) 0.0280(3) Uani d . 1 . .
C C17 0.95058(13) 0.82265(10) 0.42820(8) 0.0198(2) Uani d . 1 . .
C C18 1.18338(15) 0.80580(13) 0.41512(11) 0.0353(4) Uani d . 1 . .
H H18 1.2640 0.8297 0.4013 0.042 Uiso calc R 1 . .
C C19 1.17504(14) 0.71351(13) 0.44210(11) 0.0326(3) Uani d . 1 . .
H H19 1.2503 0.6749 0.4482 0.039 Uiso calc R 1 . .
C C20 1.05169(13) 0.67760(10) 0.46052(9) 0.0245(3) Uani d . 1 . .
H H20 1.0469 0.6147 0.4786 0.029 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
O1W Co1 O2W . . 83.37(4) ?
O1W Co1 O3W . . 88.60(4) ?
O2W Co1 O3W . . 96.65(4) ?
O1W Co1 N2 . . 94.45(4) ?
O2W Co1 N2 . . 171.97(4) ?
O3W Co1 N2 . . 91.01(4) ?
O1W Co1 N3 . . 92.90(4) ?
O2W Co1 N3 . . 94.82(4) ?
O3W Co1 N3 . . 168.53(4) ?
N2 Co1 N3 . . 77.54(4) ?
O1W Co1 N1 . . 169.81(4) ?
O2W Co1 N1 . . 88.26(4) ?
O3W Co1 N1 . . 86.60(4) ?
N2 Co1 N1 . . 94.62(4) ?
N3 Co1 N1 . . 93.59(4) ?
Co1 O1W H1W1 . . 117.8(15) ?
Co1 O1W H1W2 . . 126.2(16) ?
H1W1 O1W H1W2 . . 108(2) ?
Co1 O2W H2W1 . . 106.8(15) ?
Co1 O2W H2W2 . . 111.5(16) ?
H2W1 O2W H2W2 . . 108(2) ?
Co1 O3W H3W1 . . 122.1(17) ?
Co1 O3W H3W2 . . 120.1(15) ?
H3W1 O3W H3W2 . . 106(2) ?
H4W1 O4W H4W2 . . 107(2) ?
H5W1 O5W H5W2 . . 106(2) ?
H6W1 O6W H6W2 . . 112(2) ?
C1 N1 Co1 . . 116.15(8) ?
C1 N1 H1N1 . . 111.1(12) ?
Co1 N1 H1N1 . . 107.1(12) ?
C1 N1 H1N2 . . 110.7(13) ?
Co1 N1 H1N2 . . 105.3(13) ?
H1N1 N1 H1N2 . . 105.8(18) ?
C9 N2 C13 . . 118.01(12) ?
C9 N2 Co1 . . 127.81(10) ?
C13 N2 Co1 . . 114.17(9) ?
C20 N3 C17 . . 118.20(11) ?
C20 N3 Co1 . . 127.75(10) ?
C17 N3 Co1 . . 113.86(8) ?
C6 C1 C2 . . 119.92(11) ?
C6 C1 N1 . . 120.22(11) ?
C2 C1 N1 . . 119.75(11) ?
C3 C2 C1 . . 120.43(11) ?
C3 C2 H2 . . 119.8 ?
C1 C2 H2 . . 119.8 ?
C2 C3 C4 . . 119.67(11) ?
C2 C3 C7 . . 119.46(11) ?
C4 C3 C7 . . 120.86(11) ?
C5 C4 C3 . . 119.95(11) ?
C5 C4 H4 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C4 C5 C6 . . 120.00(11) ?
C4 C5 C8 . . 119.70(10) ?
C6 C5 C8 . . 120.29(11) ?
C1 C6 C5 . . 120.02(11) ?
C1 C6 H6 . . 120.0 ?
C5 C6 H6 . . 120.0 ?
O2 C7 O1 . . 123.33(11) ?
O2 C7 C3 . . 118.90(11) ?
O1 C7 C3 . . 117.76(11) ?
O3 C8 O4 . . 122.90(11) ?
O3 C8 C5 . . 118.22(11) ?
O4 C8 C5 . . 118.88(10) ?
N2 C9 C10 . . 122.77(14) ?
N2 C9 H9 . . 118.6 ?
C10 C9 H9 . . 118.6 ?
C11 C10 C9 . . 119.33(14) ?
C11 C10 H10 . . 120.3 ?
C9 C10 H10 . . 120.3 ?
C10 C11 C12 . . 119.61(14) ?
C10 C11 H11 . . 120.2 ?
C12 C11 H11 . . 120.2 ?
C13 C12 C11 . . 117.03(13) ?
C13 C12 C14 . . 119.00(14) ?
C11 C12 C14 . . 123.96(14) ?
N2 C13 C12 . . 123.20(12) ?
N2 C13 C17 . . 117.04(12) ?
C12 C13 C17 . . 119.75(12) ?
C15 C14 C12 . . 121.35(14) ?
C15 C14 H14 . . 119.3 ?
C12 C14 H14 . . 119.3 ?
C14 C15 C16 . . 120.90(14) ?
C14 C15 H15 . . 119.5 ?
C16 C15 H15 . . 119.5 ?
C17 C16 C18 . . 116.54(14) ?
C17 C16 C15 . . 119.36(14) ?
C18 C16 C15 . . 124.11(14) ?
N3 C17 C16 . . 123.43(13) ?
N3 C17 C13 . . 117.02(11) ?
C16 C17 C13 . . 119.55(13) ?
C19 C18 C16 . . 119.97(14) ?
C19 C18 H18 . . 120.0 ?
C16 C18 H18 . . 120.0 ?
C18 C19 C20 . . 119.35(14) ?
C18 C19 H19 . . 120.3 ?
C20 C19 H19 . . 120.3 ?
N3 C20 C19 . . 122.48(14) ?
N3 C20 H20 . . 118.8 ?
C19 C20 H20 . . 118.8 ?
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 O1W . 2.0750(10) ?
Co1 O2W . 2.0995(9) ?
Co1 O3W . 2.1080(9) ?
Co1 N2 . 2.1364(12) ?
Co1 N3 . 2.1429(10) ?
Co1 N1 . 2.1992(11) ?
O1 C7 . 1.2530(16) ?
O2 C7 . 1.2530(15) ?
O3 C8 . 1.2556(14) ?
O4 C8 . 1.2624(15) ?
O1W H1W1 . 0.830(10) ?
O1W H1W2 . 0.840(10) ?
O2W H2W1 . 0.830(10) ?
O2W H2W2 . 0.850(10) ?
O3W H3W1 . 0.840(10) ?
O3W H3W2 . 0.850(10) ?
O4W H4W1 . 0.850(10) ?
O4W H4W2 . 0.850(10) ?
O5W H5W1 . 0.850(10) ?
O5W H5W2 . 0.850(10) ?
O6W H6W1 . 0.850(10) ?
O6W H6W2 . 0.850(10) ?
N1 C1 . 1.4269(15) ?
N1 H1N1 . 0.850(10) ?
N1 H1N2 . 0.840(10) ?
N2 C9 . 1.3293(17) ?
N2 C13 . 1.3590(17) ?
N3 C20 . 1.3282(17) ?
N3 C17 . 1.3593(17) ?
C1 C6 . 1.3876(17) ?
C1 C2 . 1.3967(16) ?
C2 C3 . 1.3927(16) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.3974(17) ?
C3 C7 . 1.5181(16) ?
C4 C5 . 1.3971(16) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.3989(16) ?
C5 C8 . 1.5086(17) ?
C6 H6 . 0.9300 ?
C9 C10 . 1.404(2) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.371(2) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.409(2) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.4085(19) ?
C12 C14 . 1.438(2) ?
C13 C17 . 1.4437(18) ?
C14 C15 . 1.350(3) ?
C14 H14 . 0.9300 ?
C15 C16 . 1.439(2) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.4066(18) ?
C16 C18 . 1.413(2) ?
C18 C19 . 1.367(2) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.405(2) ?
C19 H19 . 0.9300 ?
C20 H20 . 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
_geom_hbond_publ_flag
O1w H1w1 O6w 3_766 0.830(10) 1.900(10) 2.7340(10) 175(2) yes
O1w H1w2 O2 4_576 0.840(10) 1.810(10) 2.6460(10) 173(2) yes
O2w H2w1 O5w 3_766 0.830(10) 1.930(10) 2.7610(10) 174(2) yes
O2w H2w2 O4 2_645 0.850(10) 1.940(10) 2.7900(10) 173(2) yes
O3w H3w1 O5w 1_455 0.840(10) 2.16(2) 2.909(2) 148(2) yes
O3w H3w2 O3 4_576 0.850(10) 1.860(10) 2.6940(10) 167(2) yes
O4w H4w1 O6w 2_655 0.850(10) 1.980(10) 2.811(2) 169(2) yes
O4w H4w2 O2 1_455 0.850(10) 2.050(10) 2.864(2) 161(3) yes
O5w H5w1 O1 . 0.850(10) 1.890(10) 2.716(2) 164(2) yes
O5w H5w2 O3 2_745 0.850(10) 1.900(10) 2.7190(10) 161(2) yes
O6w H6w1 O1 . 0.850(10) 1.820(10) 2.6650(10) 174(2) yes
O6w H6w2 O4 2_645 0.850(10) 1.940(10) 2.7840(10) 174(2) yes
N1 H1N1 O4w . 0.850(10) 2.060(10) 2.906(2) 169(2) yes
N1 H1N2 O4 2_645 0.840(10) 2.300(10) 3.110(2) 161(2) 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
O1W Co1 N1 C1 . . . . -145.0(2) ?
O2W Co1 N1 C1 . . . . -110.28(9) ?
O3W Co1 N1 C1 . . . . 152.95(9) ?
N2 Co1 N1 C1 . . . . 62.21(9) ?
N3 Co1 N1 C1 . . . . -15.56(9) ?
O1W Co1 N2 C9 . . . . -85.16(12) ?
O3W Co1 N2 C9 . . . . 3.51(12) ?
N3 Co1 N2 C9 . . . . -177.16(13) ?
N1 Co1 N2 C9 . . . . 90.18(12) ?
O1W Co1 N2 C13 . . . . 96.06(9) ?
O3W Co1 N2 C13 . . . . -175.26(9) ?
N3 Co1 N2 C13 . . . . 4.07(9) ?
N1 Co1 N2 C13 . . . . -88.59(9) ?
O1W Co1 N3 C20 . . . . 85.77(12) ?
O2W Co1 N3 C20 . . . . 2.19(12) ?
O3W Co1 N3 C20 . . . . -176.94(17) ?
N2 Co1 N3 C20 . . . . 179.69(12) ?
N1 Co1 N3 C20 . . . . -86.36(12) ?
O1W Co1 N3 C17 . . . . -99.37(9) ?
O2W Co1 N3 C17 . . . . 177.06(9) ?
O3W Co1 N3 C17 . . . . -2.1(3) ?
N2 Co1 N3 C17 . . . . -5.45(9) ?
N1 Co1 N3 C17 . . . . 88.50(9) ?
Co1 N1 C1 C6 . . . . -92.87(12) ?
Co1 N1 C1 C2 . . . . 83.33(13) ?
C6 C1 C2 C3 . . . . -0.27(19) ?
N1 C1 C2 C3 . . . . -176.48(11) ?
C1 C2 C3 C4 . . . . 0.13(19) ?
C1 C2 C3 C7 . . . . 179.20(11) ?
C2 C3 C4 C5 . . . . -0.45(19) ?
C7 C3 C4 C5 . . . . -179.51(11) ?
C3 C4 C5 C6 . . . . 0.91(19) ?
C3 C4 C5 C8 . . . . -179.95(11) ?
C2 C1 C6 C5 . . . . 0.73(19) ?
N1 C1 C6 C5 . . . . 176.92(11) ?
C4 C5 C6 C1 . . . . -1.06(19) ?
C8 C5 C6 C1 . . . . 179.81(11) ?
C2 C3 C7 O2 . . . . -175.69(12) ?
C4 C3 C7 O2 . . . . 3.38(19) ?
C2 C3 C7 O1 . . . . 3.05(18) ?
C4 C3 C7 O1 . . . . -177.88(13) ?
C4 C5 C8 O3 . . . . -2.25(18) ?
C6 C5 C8 O3 . . . . 176.88(12) ?
C4 C5 C8 O4 . . . . 177.14(12) ?
C6 C5 C8 O4 . . . . -3.73(18) ?
C13 N2 C9 C10 . . . . -0.8(2) ?
Co1 N2 C9 C10 . . . . -179.49(11) ?
N2 C9 C10 C11 . . . . 0.9(2) ?
C9 C10 C11 C12 . . . . 0.7(2) ?
C10 C11 C12 C13 . . . . -2.1(2) ?
C10 C11 C12 C14 . . . . 177.43(16) ?
C9 N2 C13 C12 . . . . -0.9(2) ?
Co1 N2 C13 C12 . . . . 178.02(10) ?
C9 N2 C13 C17 . . . . 178.87(12) ?
Co1 N2 C13 C17 . . . . -2.23(15) ?
C11 C12 C13 N2 . . . . 2.3(2) ?
C14 C12 C13 N2 . . . . -177.27(14) ?
C11 C12 C13 C17 . . . . -177.44(13) ?
C14 C12 C13 C17 . . . . 3.0(2) ?
C13 C12 C14 C15 . . . . -0.7(2) ?
C11 C12 C14 C15 . . . . 179.79(16) ?
C12 C14 C15 C16 . . . . -1.8(3) ?
C14 C15 C16 C17 . . . . 1.9(3) ?
C14 C15 C16 C18 . . . . -177.55(17) ?
C20 N3 C17 C16 . . . . 1.5(2) ?
Co1 N3 C17 C16 . . . . -173.89(11) ?
C20 N3 C17 C13 . . . . -178.51(12) ?
Co1 N3 C17 C13 . . . . 6.10(15) ?
C18 C16 C17 N3 . . . . -0.1(2) ?
C15 C16 C17 N3 . . . . -179.52(14) ?
C18 C16 C17 C13 . . . . 179.94(14) ?
C15 C16 C17 C13 . . . . 0.5(2) ?
N2 C13 C17 N3 . . . . -2.64(18) ?
C12 C13 C17 N3 . . . . 177.12(12) ?
N2 C13 C17 C16 . . . . 177.35(12) ?
C12 C13 C17 C16 . . . . -2.9(2) ?
C17 C16 C18 C19 . . . . -1.6(2) ?
C15 C16 C18 C19 . . . . 177.86(17) ?
C16 C18 C19 C20 . . . . 1.7(3) ?
C17 N3 C20 C19 . . . . -1.3(2) ?
Co1 N3 C20 C19 . . . . 173.33(11) ?
C18 C19 C20 N3 . . . . -0.3(2) ?
