data_2203188
loop_
_publ_author_name
'Dilovan S. Cati'
'Helen Stoeckli-Evans'
_publ_section_title
;
A mononuclear cobalt(III) complex of the ligand
N,N'-bis(pyridin-2-ylmethyl)pyrazine-2,3-dicarboxamide
;
_journal_issue                 2
_journal_name_full             'Acta Crystallographica, Section E'
_journal_page_first            m174
_journal_page_last             m176
_journal_volume                60
_journal_year                  2004
_chemical_formula_iupac        '[Co (C18 H16 N6 O2)2] (Cl O4)3, 3.5C2 H3 N'
_chemical_formula_moiety       'C36 H32 Co N12 O4 3+, 3Cl O4 1-, 3.5C2 H3 N'
_chemical_formula_sum          'C43 H42.50 Cl3 Co N15.50 O16'
_chemical_formula_weight       1197.71
_chemical_melting_point        ?
_chemical_name_common          ?
_chemical_name_systematic
;
bis[N,N'-bis(pyridin-2-ylmethyl)pyrazine-2,3-dicarboxamide]cobalt(III)
tris(perchlorate) acetonitrile 3.5-solvate
;
_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              100.197(5)
_cell_angle_beta               111.189(5)
_cell_angle_gamma              99.505(5)
_cell_formula_units_Z          2
_cell_length_a                 13.174(5)
_cell_length_b                 14.061(5)
_cell_length_c                 15.905(5)
_cell_measurement_reflns_used  6268
_cell_measurement_temperature  153(2)
_cell_measurement_theta_max    26.02
_cell_measurement_theta_min    1.91
_cell_volume                   2618.0(16)
_computing_cell_refinement     'CELL (Stoe & Cie, 2000)'
_computing_data_collection     'EXPOSE (Stoe & Cie, 2000)'
_computing_data_reduction      'INTEGRATE (Stoe & Cie, 2000)'
_computing_molecular_graphics  'PLATON (Spek, 2003)'
_computing_publication_material SHELXL97
_computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution  'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature    153(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measurement_device_type 'Stoe IPDS'
_diffrn_measurement_method     '\f oscillation'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source       'fine-focus sealed tube'
_diffrn_radiation_type         MoK\a
_diffrn_radiation_wavelength   0.71069
_diffrn_reflns_av_R_equivalents 0.0867
_diffrn_reflns_av_sigmaI/netI  0.1942
_diffrn_reflns_limit_h_max     16
_diffrn_reflns_limit_h_min     -16
_diffrn_reflns_limit_k_max     17
_diffrn_reflns_limit_k_min     -17
_diffrn_reflns_limit_l_max     19
_diffrn_reflns_limit_l_min     -17
_diffrn_reflns_number          20558
_diffrn_reflns_theta_full      26.02
_diffrn_reflns_theta_max       26.02
_diffrn_reflns_theta_min       1.99
_diffrn_standards_decay_%      0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_number       0
_exptl_absorpt_coefficient_mu  0.564
_exptl_absorpt_correction_T_max ?
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_type none
_exptl_absorpt_process_details ?
_exptl_crystal_colour          dark_red
_exptl_crystal_density_diffrn  1.519
_exptl_crystal_density_meas    none
_exptl_crystal_density_method  'not measured'
_exptl_crystal_description     rod
_exptl_crystal_F_000           1230
_exptl_crystal_size_max        0.50
_exptl_crystal_size_mid        0.25
_exptl_crystal_size_min        0.15
_refine_diff_density_max       0.663
_refine_diff_density_min       -0.439
_refine_ls_extinction_coef     ?
_refine_ls_extinction_method   none
_refine_ls_goodness_of_fit_ref 0.988
_refine_ls_hydrogen_treatment  mixed
_refine_ls_matrix_type         full
_refine_ls_number_parameters   787
_refine_ls_number_reflns       9551
_refine_ls_number_restraints   5
_refine_ls_restrained_S_all    1.008
_refine_ls_R_factor_all        0.1481
_refine_ls_R_factor_gt         0.0477
_refine_ls_shift/su_max        0.006
_refine_ls_shift/su_mean       0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = [exp{3(sin\q/\l)^2^}]/[\s^2^(Fo^2^)+(0.032P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme    calc
_refine_ls_wR_factor_gt        0.0899
_refine_ls_wR_factor_ref       0.1195
_reflns_number_gt              3742
_reflns_number_total           9551
_reflns_threshold_expression   I>2\s(I)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_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
_atom_site_type_symbol
Co1 0.13188(6) 1.01687(5) 0.29214(5) 0.02931(18) Uani d . 1 . . Co
O1 0.0430(3) 1.2569(2) 0.3898(3) 0.0407(9) Uani d . 1 . . O
O2 -0.0790(3) 1.2090(3) 0.5307(3) 0.0499(10) Uani d . 1 . . O
O3 0.0537(3) 0.7455(2) 0.1227(2) 0.0358(8) Uani d . 1 . . O
O4 -0.0591(3) 0.7569(2) -0.0951(2) 0.0416(9) Uani d . 1 . . O
N1 0.0166(3) 0.9934(3) 0.3416(3) 0.0292(9) Uani d . 1 . . N
N2 -0.1453(4) 0.9899(3) 0.4144(3) 0.0414(11) Uani d . 1 . . N
N3 0.1319(3) 1.1508(3) 0.3311(3) 0.0301(10) Uani d . 1 . . N
N4 0.2455(3) 1.0742(3) 0.2526(3) 0.0340(10) Uani d . 1 . . N
N5 -0.2021(4) 1.1958(3) 0.3836(3) 0.0405(11) Uani d D 1 . . N
H5N -0.233(4) 1.162(4) 0.3234(18) 0.053(18) Uiso d D 1 . . H
N6 -0.0909(4) 1.3784(3) 0.3815(4) 0.0456(12) Uani d D 1 . . N
H6N -0.061(5) 1.325(3) 0.384(5) 0.09(2) Uiso d D 1 . . H
N21 0.0162(3) 0.9925(3) 0.1674(3) 0.0291(9) Uani d . 1 . . N
N22 -0.1399(3) 0.9333(3) -0.0179(3) 0.0355(10) Uani d . 1 . . N
N23 0.1271(3) 0.8822(3) 0.2504(3) 0.0314(10) Uani d . 1 . . N
N24 0.2477(3) 1.0063(3) 0.4050(3) 0.0349(10) Uani d . 1 . . N
N25 -0.1844(4) 0.6973(3) -0.0376(3) 0.0358(10) Uani d D 1 . . N
H25N -0.219(5) 0.703(5) 0.000(4) 0.09(2) Uiso d D 1 . . H
N26 -0.0853(4) 0.5638(3) 0.0492(3) 0.0358(10) Uani d D 1 . . N
H26N -0.049(4) 0.6289(18) 0.069(4) 0.07(2) Uiso d D 1 . . H
C1 -0.0086(4) 1.0803(3) 0.3727(3) 0.0297(11) Uani d . 1 . . C
C2 -0.0897(4) 1.0756(3) 0.4091(3) 0.0330(12) Uani d . 1 . . C
C3 -0.1196(4) 0.9071(4) 0.3835(4) 0.0403(13) Uani d . 1 . . C
H3A -0.1564 0.8452 0.3877 0.048 Uiso calc R 1 . . H
C4 -0.0392(4) 0.9086(3) 0.3447(3) 0.0333(12) Uani d . 1 . . C
H4A -0.0251 0.8478 0.3204 0.040 Uiso calc R 1 . . H
C5 0.0580(4) 1.1714(3) 0.3658(3) 0.0287(11) Uani d . 1 . . C
C6 0.2032(4) 1.2268(4) 0.3126(4) 0.0381(13) Uani d . 1 . . C
H6A 0.2559 1.2761 0.3714 0.046 Uiso calc R 1 . . H
H6B 0.1572 1.2623 0.2709 0.046 Uiso calc R 1 . . H
C7 0.2665(4) 1.1740(4) 0.2666(4) 0.0362(12) Uani d . 1 . . C
C8 0.3451(4) 1.2250(4) 0.2400(4) 0.0502(16) Uani d . 1 . . C
H8A 0.3586 1.2953 0.2492 0.068(19) Uiso calc R 1 . . H
C9 0.4035(5) 1.1720(4) 0.1998(5) 0.0587(18) Uani d . 1 . . C
H9A 0.4577 1.2054 0.1814 0.070 Uiso calc R 1 . . H
C10 0.3813(5) 1.0704(4) 0.1872(4) 0.0495(15) Uani d . 1 . . C
H10A 0.4211 1.0329 0.1607 0.059 Uiso calc R 1 . . H
C11 0.3025(4) 1.0235(4) 0.2125(4) 0.0405(13) Uani d . 1 . . C
H11A 0.2869 0.9529 0.2018 0.049 Uiso calc R 1 . . H
C12 -0.1213(4) 1.1683(4) 0.4471(4) 0.0358(12) Uani d . 1 . . C
C13 -0.2432(5) 1.2817(4) 0.4073(4) 0.0492(15) Uani d . 1 . . C
H13A -0.2334 1.2928 0.4733 0.059 Uiso calc R 1 . . H
H13B -0.3248 1.2665 0.3684 0.059 Uiso calc R 1 . . H
C14 -0.1873(5) 1.3747(4) 0.3947(4) 0.0468(15) Uani d . 1 . . C
C15 -0.2231(6) 1.4623(5) 0.3986(5) 0.070(2) Uani d . 1 . . C
H15A -0.2909 1.4637 0.4066 0.084 Uiso calc R 1 . . H
C16 -0.1620(6) 1.5465(5) 0.3912(6) 0.079(2) Uani d . 1 . . C
H16A -0.1864 1.6064 0.3966 0.094 Uiso calc R 1 . . H
C17 -0.0660(5) 1.5457(4) 0.3760(5) 0.0668(19) Uani d . 1 . . C
H17A -0.0248 1.6033 0.3683 0.080 Uiso calc R 1 . . H
C18 -0.0317(5) 1.4589(4) 0.3722(4) 0.0532(16) Uani d . 1 . . C
H18A 0.0351 1.4562 0.3629 0.064 Uiso calc R 1 . . H
C21 -0.0062(4) 0.8982(3) 0.1135(3) 0.0266(11) Uani d . 1 . . C
C22 -0.0829(4) 0.8708(3) 0.0226(3) 0.0292(11) Uani d . 1 . . C
C23 -0.1190(4) 1.0236(3) 0.0372(4) 0.0359(13) Uani d . 1 . . C
H23A -0.1595 1.0693 0.0123 0.043 Uiso calc R 1 . . H
C24 -0.0413(4) 1.0542(3) 0.1287(4) 0.0320(12) Uani d . 1 . . C
H24A -0.0288 1.1200 0.1646 0.038 Uiso calc R 1 . . H
C25 0.0622(4) 0.8342(3) 0.1634(4) 0.0304(11) Uani d . 1 . . C
C26 0.2004(4) 0.8354(4) 0.3134(3) 0.0378(12) Uani d . 1 . . C
H26A 0.2500 0.8090 0.2861 0.045 Uiso calc R 1 . . H
H26B 0.1555 0.7795 0.3251 0.045 Uiso calc R 1 . . H
C27 0.2683(4) 0.9140(3) 0.4016(4) 0.0355(12) Uani d . 1 . . C
C28 0.3492(4) 0.8975(4) 0.4786(4) 0.0449(14) Uani d . 1 . . C
H28A 0.3623 0.8329 0.4770 0.054 Uiso calc R 1 . . H
C29 0.4106(4) 0.9746(5) 0.5570(4) 0.0494(15) Uani d . 1 . . C
H29A 0.4666 0.9636 0.6094 0.059 Uiso calc R 1 . . H
C30 0.3906(4) 1.0678(4) 0.5594(4) 0.0477(14) Uani d . 1 . . C
H30A 0.4326 1.1219 0.6130 0.057 Uiso calc R 1 . . H
C31 0.3079(4) 1.0808(4) 0.4820(4) 0.0384(13) Uani d . 1 . . C
H31A 0.2933 1.1449 0.4834 0.046 Uiso calc R 1 . . H
C32 -0.1061(4) 0.7680(3) -0.0415(3) 0.0305(11) Uani d . 1 . . C
C33 -0.2151(4) 0.5949(3) -0.0919(4) 0.0410(13) Uani d . 1 . . C
H33A -0.1843 0.5918 -0.1404 0.049 Uiso calc R 1 . . H
H33B -0.2980 0.5720 -0.1239 0.049 Uiso calc R 1 . . H
C34 -0.1722(4) 0.5257(3) -0.0330(4) 0.0363(12) Uani d . 1 . . C
C35 -0.2168(5) 0.4230(4) -0.0601(4) 0.0440(14) Uani d . 1 . . C
H35A -0.2785 0.3929 -0.1184 0.053 Uiso calc R 1 . . H
C36 -0.1716(5) 0.3649(4) -0.0022(5) 0.0471(15) Uani d . 1 . . C
H36A -0.2011 0.2945 -0.0215 0.057 Uiso calc R 1 . . H
C37 -0.0838(5) 0.4082(4) 0.0834(4) 0.0436(14) Uani d . 1 . . C
H37A -0.0537 0.3689 0.1245 0.052 Uiso calc R 1 . . H
C38 -0.0413(4) 0.5090(4) 0.1075(4) 0.0429(14) Uani d . 1 . . C
H38A 0.0198 0.5406 0.1659 0.051 Uiso calc R 1 . . H
Cl1 0.75860(14) 0.69518(11) 0.16511(11) 0.0552(4) Uani d . 1 . . Cl
O11 0.8585(5) 0.6721(4) 0.2182(4) 0.1033(19) Uani d . 1 . . O
O12 0.7923(4) 0.7862(3) 0.1416(3) 0.0685(13) Uani d . 1 . . O
O13 0.6943(5) 0.7125(4) 0.2177(4) 0.109(2) Uani d . 1 . . O
O14 0.6985(4) 0.6192(4) 0.0814(4) 0.0963(18) Uani d . 1 . . O
Cl2 0.71679(15) 0.15619(14) 0.13896(12) 0.0679(5) Uani d . 1 . . Cl
O21A 0.6552(10) 0.1983(9) 0.1806(7) 0.092(4) Uani d P 0.724(18) A 1 O
O22A 0.6531(11) 0.0915(13) 0.0471(8) 0.136(6) Uani d P 0.724(18) A 1 O
O23A 0.8068(9) 0.2220(7) 0.1413(10) 0.127(6) Uani d P 0.724(18) A 1 O
O21B 0.761(5) 0.2684(15) 0.182(2) 0.21(3) Uani d P 0.276(18) A 2 O
O22B 0.592(3) 0.137(4) 0.116(4) 0.153(19) Uani d P 0.276(18) A 2 O
O23B 0.7058(18) 0.1579(18) 0.0517(14) 0.053(7) Uani d P 0.276(18) A 2 O
O24 0.7685(4) 0.0922(3) 0.1940(3) 0.0724(13) Uani d . 1 A . O
N41 0.4991(7) 0.3988(5) 0.1795(7) 0.126(3) Uani d . 1 . . N
C42 0.5442(9) 0.3937(6) 0.1313(10) 0.132(5) Uani d . 1 . . C
C43 0.5991(11) 0.3876(7) 0.0670(10) 0.189(7) Uani d . 1 . . C
H43A 0.6652 0.4441 0.0904 0.284 Uiso calc R 1 . . H
H43B 0.5466 0.3896 0.0056 0.284 Uiso calc R 1 . . H
H43C 0.6226 0.3250 0.0616 0.284 Uiso calc R 1 . . H
N44 0.6737(7) 0.6851(6) 0.4358(5) 0.112(3) Uani d . 1 . . N
C45 0.5978(7) 0.6615(5) 0.3673(6) 0.067(2) Uani d . 1 . . C
C46 0.5016(6) 0.6310(6) 0.2788(5) 0.079(2) Uani d . 1 . . C
H46A 0.4722 0.6888 0.2658 0.119 Uiso calc R 1 . . H
H46B 0.4432 0.5800 0.2815 0.119 Uiso calc R 1 . . H
H46C 0.5243 0.6035 0.2293 0.119 Uiso calc R 1 . . H
N47 0.4117(6) 0.8212(5) 0.1841(6) 0.101(2) Uani d . 1 . . N
C48 0.4784(7) 0.8482(5) 0.1582(7) 0.084(3) Uani d . 1 . . C
C49 0.5630(7) 0.8828(7) 0.1223(9) 0.145(5) Uani d . 1 . . C
H49A 0.6382 0.8864 0.1678 0.218 Uiso calc R 1 . . H
H49B 0.5590 0.9490 0.1120 0.218 Uiso calc R 1 . . H
H49C 0.5478 0.8359 0.0631 0.218 Uiso calc R 1 . . H
N50 0.5055(9) 0.2621(8) 0.4511(8) 0.071(3) Uiso d P 0.50 . . N
C51 0.4990(10) 0.3402(9) 0.4514(9) 0.053(3) Uiso d P 0.50 . . C
C52 0.5067(16) 0.4361(14) 0.4690(13) 0.136(7) Uiso d P 0.50 . . C
H52A 0.5703 0.4702 0.4583 0.204 Uiso calc PR 0.50 . . H
H52B 0.5185 0.4614 0.5342 0.204 Uiso calc PR 0.50 . . H
H52C 0.4371 0.4487 0.4279 0.204 Uiso calc PRD 0.50 . . H
Cl3A 0.2496(6) 0.5732(4) 0.3486(5) 0.0586(17) Uani d P 0.50 . . Cl
Cl3B 0.2368(5) 0.5275(4) 0.3280(4) 0.0458(14) Uani d P 0.50 . . Cl
O31 0.2450(5) 0.5986(4) 0.2717(6) 0.121(2) Uani d . 1 . . O
O32 0.1379(8) 0.4557(6) 0.2726(6) 0.109(3) Uani d P 0.75 . . O
O33 0.2437(8) 0.5597(8) 0.4220(6) 0.079(3) Uani d P 0.50 . . O
O34 0.3196(7) 0.4858(6) 0.3275(6) 0.070(3) Uani d PD 0.50 . . O
O35 0.1570(7) 0.6080(6) 0.3541(7) 0.074(3) Uani d P 0.50 . . O
O36 0.3473(9) 0.6323(9) 0.4165(9) 0.125(5) Uani d P 0.50 . . O
O37 0.2320(16) 0.4676(14) 0.351(2) 0.104(11) Uani d P 0.25 . . O
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Co1 0.0369(4) 0.0284(3) 0.0321(4) 0.0138(3) 0.0196(3) 0.0135(3)
O1 0.045(2) 0.0258(17) 0.060(3) 0.0154(16) 0.0278(19) 0.0124(17)
O2 0.071(3) 0.050(2) 0.041(2) 0.033(2) 0.029(2) 0.013(2)
O3 0.045(2) 0.0209(16) 0.047(2) 0.0151(15) 0.0216(18) 0.0101(16)
O4 0.066(3) 0.0305(18) 0.043(2) 0.0156(17) 0.037(2) 0.0106(17)
N1 0.037(2) 0.025(2) 0.026(2) 0.0094(18) 0.0115(19) 0.0072(18)
N2 0.046(3) 0.039(2) 0.049(3) 0.011(2) 0.029(2) 0.014(2)
N3 0.035(2) 0.033(2) 0.032(2) 0.0127(19) 0.022(2) 0.0105(19)
N4 0.037(2) 0.038(2) 0.041(3) 0.020(2) 0.024(2) 0.020(2)
N5 0.045(3) 0.044(3) 0.045(3) 0.023(2) 0.024(3) 0.017(3)
N6 0.057(3) 0.037(3) 0.066(3) 0.024(2) 0.042(3) 0.024(2)
N21 0.040(2) 0.027(2) 0.036(3) 0.0154(18) 0.026(2) 0.0164(19)
N22 0.044(3) 0.035(2) 0.036(3) 0.019(2) 0.019(2) 0.015(2)
N23 0.041(3) 0.035(2) 0.030(3) 0.020(2) 0.019(2) 0.017(2)
N24 0.035(2) 0.036(2) 0.043(3) 0.011(2) 0.023(2) 0.014(2)
N25 0.047(3) 0.028(2) 0.040(3) 0.015(2) 0.022(2) 0.012(2)
N26 0.039(3) 0.028(2) 0.042(3) 0.008(2) 0.018(2) 0.009(2)
C1 0.035(3) 0.024(2) 0.032(3) 0.010(2) 0.015(2) 0.007(2)
C2 0.038(3) 0.036(3) 0.035(3) 0.013(2) 0.022(2) 0.011(2)
C3 0.044(3) 0.036(3) 0.052(4) 0.012(2) 0.029(3) 0.017(3)
C4 0.045(3) 0.027(2) 0.034(3) 0.010(2) 0.020(3) 0.012(2)
C5 0.032(3) 0.027(2) 0.025(3) 0.005(2) 0.011(2) 0.007(2)
C6 0.042(3) 0.037(3) 0.048(3) 0.011(2) 0.028(3) 0.019(3)
C7 0.037(3) 0.041(3) 0.044(3) 0.019(2) 0.022(3) 0.023(3)
C8 0.051(4) 0.045(3) 0.083(5) 0.019(3) 0.045(3) 0.038(3)
C9 0.059(4) 0.066(4) 0.089(5) 0.027(3) 0.055(4) 0.048(4)
C10 0.056(4) 0.063(4) 0.065(4) 0.038(3) 0.044(3) 0.039(3)
C11 0.049(3) 0.050(3) 0.042(3) 0.026(3) 0.027(3) 0.025(3)
C12 0.042(3) 0.038(3) 0.039(3) 0.014(2) 0.026(3) 0.013(3)
C13 0.050(4) 0.045(3) 0.068(4) 0.022(3) 0.033(3) 0.020(3)
C14 0.056(4) 0.050(3) 0.056(4) 0.032(3) 0.034(3) 0.023(3)
C15 0.075(5) 0.063(4) 0.116(6) 0.045(4) 0.065(5) 0.043(4)
C16 0.085(5) 0.049(4) 0.139(7) 0.045(4) 0.067(5) 0.040(4)
C17 0.074(5) 0.049(4) 0.104(6) 0.032(3) 0.049(4) 0.037(4)
C18 0.066(4) 0.049(3) 0.074(5) 0.030(3) 0.047(4) 0.031(3)
C21 0.038(3) 0.020(2) 0.034(3) 0.012(2) 0.025(2) 0.011(2)
C22 0.044(3) 0.025(2) 0.030(3) 0.015(2) 0.023(2) 0.010(2)
C23 0.049(3) 0.028(3) 0.035(3) 0.017(2) 0.019(3) 0.009(3)
C24 0.044(3) 0.024(2) 0.038(3) 0.016(2) 0.023(3) 0.011(2)
C25 0.040(3) 0.032(3) 0.036(3) 0.017(2) 0.026(3) 0.022(3)
C26 0.045(3) 0.046(3) 0.035(3) 0.019(3) 0.021(3) 0.024(3)
C27 0.035(3) 0.039(3) 0.048(4) 0.017(2) 0.024(3) 0.027(3)
C28 0.037(3) 0.055(3) 0.054(4) 0.018(3) 0.018(3) 0.035(3)
C29 0.031(3) 0.076(4) 0.041(4) 0.012(3) 0.007(3) 0.030(3)
C30 0.038(3) 0.055(4) 0.044(4) 0.005(3) 0.009(3) 0.019(3)
C31 0.040(3) 0.039(3) 0.044(4) 0.012(3) 0.022(3) 0.017(3)
C32 0.043(3) 0.023(2) 0.027(3) 0.012(2) 0.013(2) 0.010(2)
C33 0.046(3) 0.030(3) 0.040(3) 0.005(2) 0.016(3) 0.002(2)
C34 0.042(3) 0.031(3) 0.040(3) 0.011(2) 0.024(3) 0.002(3)
C35 0.047(3) 0.034(3) 0.050(4) 0.005(3) 0.023(3) 0.008(3)
C36 0.054(4) 0.026(3) 0.073(5) 0.010(3) 0.039(4) 0.009(3)
C37 0.049(3) 0.031(3) 0.063(4) 0.017(3) 0.032(3) 0.017(3)
C38 0.044(3) 0.044(3) 0.052(4) 0.024(3) 0.023(3) 0.022(3)
Cl1 0.0697(10) 0.0526(9) 0.0581(10) 0.0154(8) 0.0408(9) 0.0172(8)
O11 0.130(5) 0.096(4) 0.082(4) 0.064(4) 0.022(4) 0.029(3)
O12 0.096(3) 0.056(2) 0.086(4) 0.025(2) 0.062(3) 0.038(2)
O13 0.148(5) 0.098(4) 0.141(5) 0.026(3) 0.131(5) 0.030(4)
O14 0.091(4) 0.082(3) 0.086(4) -0.028(3) 0.042(3) -0.019(3)
Cl2 0.0702(12) 0.0880(12) 0.0574(12) 0.0220(10) 0.0357(10) 0.0244(11)
O21A 0.084(7) 0.169(11) 0.084(7) 0.094(8) 0.065(6) 0.058(7)
O22A 0.109(9) 0.181(13) 0.065(7) 0.041(9) -0.006(6) -0.008(8)
O23A 0.132(9) 0.068(7) 0.273(16) 0.042(6) 0.156(11) 0.091(8)
O21B 0.31(5) 0.042(13) 0.11(2) 0.03(2) -0.07(3) -0.018(14)
O22B 0.08(2) 0.27(4) 0.23(4) 0.11(3) 0.11(3) 0.22(4)
O23B 0.056(15) 0.088(15) 0.035(11) 0.035(12) 0.028(11) 0.030(12)
O24 0.093(3) 0.072(3) 0.065(3) 0.033(3) 0.037(3) 0.026(3)
N41 0.112(6) 0.084(5) 0.241(11) 0.036(4) 0.126(7) 0.054(6)
C42 0.142(9) 0.060(5) 0.280(16) 0.049(5) 0.155(10) 0.075(7)
C43 0.273(15) 0.099(7) 0.37(2) 0.093(9) 0.282(16) 0.112(10)
N44 0.115(6) 0.126(6) 0.072(5) 0.079(5) 0.009(4) -0.012(5)
C45 0.082(5) 0.056(4) 0.075(6) 0.035(4) 0.041(5) 0.008(4)
C46 0.063(5) 0.092(5) 0.073(5) 0.003(4) 0.021(4) 0.024(4)
N47 0.084(5) 0.078(5) 0.134(7) 0.027(4) 0.033(5) 0.028(4)
C48 0.058(5) 0.045(4) 0.131(8) 0.017(4) 0.012(5) 0.035(4)
C49 0.072(6) 0.118(7) 0.273(16) 0.043(6) 0.064(8) 0.112(9)
Cl3A 0.074(4) 0.071(4) 0.063(4) 0.040(4) 0.046(4) 0.034(4)
Cl3B 0.035(2) 0.059(4) 0.041(3) 0.010(3) 0.0116(18) 0.015(3)
O31 0.117(5) 0.116(5) 0.154(7) 0.031(4) 0.065(5) 0.070(5)
O32 0.125(7) 0.109(6) 0.103(7) 0.024(6) 0.062(6) 0.021(5)
O33 0.071(7) 0.112(8) 0.039(5) -0.007(6) 0.037(5) -0.020(5)
O34 0.061(6) 0.066(6) 0.086(7) 0.004(5) 0.047(5) 0.000(5)
O35 0.058(6) 0.071(6) 0.112(8) 0.033(5) 0.049(6) 0.022(6)
O36 0.050(6) 0.127(10) 0.132(11) 0.018(6) 0.010(7) -0.066(9)
O37 0.048(13) 0.030(10) 0.20(3) 0.001(9) 0.003(15) 0.070(16)
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'
Cl Cl 0.1484 0.1585 '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'
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'
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
N3 Co1 N23 . . 178.17(19) yes
N3 Co1 N4 . . 82.89(16) yes
N23 Co1 N4 . . 97.92(16) yes
N3 Co1 N24 . . 98.94(17) yes
N23 Co1 N24 . . 82.71(17) yes
N4 Co1 N24 . . 90.42(17) yes
N3 Co1 N21 . . 95.70(16) yes
N23 Co1 N21 . . 82.65(17) yes
N4 Co1 N21 . . 90.78(17) yes
N24 Co1 N21 . . 165.34(15) yes
N3 Co1 N1 . . 82.90(15) yes
N23 Co1 N1 . . 96.28(16) yes
N4 Co1 N1 . . 165.79(15) yes
N24 Co1 N1 . . 92.05(16) yes
N21 Co1 N1 . . 90.36(16) yes
C4 N1 C1 . . 119.1(4) ?
C4 N1 Co1 . . 128.9(3) ?
C1 N1 Co1 . . 111.9(3) ?
C3 N2 C2 . . 117.3(4) ?
C5 N3 C6 . . 122.1(4) ?
C5 N3 Co1 . . 118.7(3) ?
C6 N3 Co1 . . 118.9(3) ?
C7 N4 C11 . . 119.0(4) ?
C7 N4 Co1 . . 114.7(3) ?
C11 N4 Co1 . . 126.3(3) ?
C12 N5 C13 . . 122.6(5) ?
C12 N5 H5N . . 121(3) ?
C13 N5 H5N . . 116(3) ?
C18 N6 C14 . . 124.0(4) ?
C18 N6 H6N . . 117(4) ?
C14 N6 H6N . . 119(4) ?
C24 N21 C21 . . 117.4(4) ?
C24 N21 Co1 . . 129.2(3) ?
C21 N21 Co1 . . 113.4(3) ?
C23 N22 C22 . . 115.5(4) ?
C25 N23 C26 . . 121.6(4) ?
C25 N23 Co1 . . 119.1(3) ?
C26 N23 Co1 . . 119.2(3) ?
C31 N24 C27 . . 119.5(5) ?
C31 N24 Co1 . . 125.7(3) ?
C27 N24 Co1 . . 114.8(3) ?
C32 N25 C33 . . 122.3(4) ?
C32 N25 H25N . . 127(4) ?
C33 N25 H25N . . 111(4) ?
C34 N26 C38 . . 123.7(5) ?
C34 N26 H26N . . 122(4) ?
C38 N26 H26N . . 114(4) ?
N1 C1 C2 . . 118.6(4) ?
N1 C1 C5 . . 115.0(4) ?
C2 C1 C5 . . 126.4(4) ?
N2 C2 C1 . . 122.7(4) ?
N2 C2 C12 . . 115.0(4) ?
C1 C2 C12 . . 122.3(4) ?
N2 C3 C4 . . 121.6(5) ?
N2 C3 H3A . . 119.2 ?
C4 C3 H3A . . 119.2 ?
N1 C4 C3 . . 120.5(4) ?
N1 C4 H4A . . 119.7 ?
C3 C4 H4A . . 119.7 ?
O1 C5 N3 . . 126.2(4) ?
O1 C5 C1 . . 122.4(4) ?
N3 C5 C1 . . 111.3(4) ?
N3 C6 C7 . . 106.4(4) ?
N3 C6 H6A . . 110.5 ?
C7 C6 H6A . . 110.5 ?
N3 C6 H6B . . 110.5 ?
C7 C6 H6B . . 110.5 ?
H6A C6 H6B . . 108.6 ?
N4 C7 C8 . . 120.8(4) ?
N4 C7 C6 . . 117.1(4) ?
C8 C7 C6 . . 122.1(4) ?
C9 C8 C7 . . 119.4(5) ?
C9 C8 H8A . . 120.3 ?
C7 C8 H8A . . 120.3 ?
C10 C9 C8 . . 118.6(5) ?
C10 C9 H9A . . 120.7 ?
C8 C9 H9A . . 120.7 ?
C11 C10 C9 . . 120.1(5) ?
C11 C10 H10A . . 119.9 ?
C9 C10 H10A . . 119.9 ?
C10 C11 N4 . . 122.0(5) ?
C10 C11 H11A . . 119.0 ?
N4 C11 H11A . . 119.0 ?
O2 C12 N5 . . 124.2(4) ?
O2 C12 C2 . . 120.6(5) ?
N5 C12 C2 . . 115.0(5) ?
N5 C13 C14 . . 114.6(4) ?
N5 C13 H13A . . 108.6 ?
C14 C13 H13A . . 108.6 ?
N5 C13 H13B . . 108.6 ?
C14 C13 H13B . . 108.6 ?
H13A C13 H13B . . 107.6 ?
N6 C14 C15 . . 115.9(5) ?
N6 C14 C13 . . 118.8(4) ?
C15 C14 C13 . . 125.2(5) ?
C16 C15 C14 . . 120.9(5) ?
C16 C15 H15A . . 119.5 ?
C14 C15 H15A . . 119.5 ?
C15 C16 C17 . . 120.8(5) ?
C15 C16 H16A . . 119.6 ?
C17 C16 H16A . . 119.6 ?
C18 C17 C16 . . 117.6(6) ?
C18 C17 H17A . . 121.2 ?
C16 C17 H17A . . 121.2 ?
N6 C18 C17 . . 120.7(5) ?
N6 C18 H18A . . 119.7 ?
C17 C18 H18A . . 119.7 ?
N21 C21 C22 . . 120.2(4) ?
N21 C21 C25 . . 113.4(4) ?
C22 C21 C25 . . 126.4(4) ?
N22 C22 C21 . . 122.9(4) ?
N22 C22 C32 . . 115.1(4) ?
C21 C22 C32 . . 121.9(4) ?
N22 C23 C24 . . 123.1(4) ?
N22 C23 H23A . . 118.4 ?
C24 C23 H23A . . 118.4 ?
N21 C24 C23 . . 120.8(4) ?
N21 C24 H24A . . 119.6 ?
C23 C24 H24A . . 119.6 ?
O3 C25 N23 . . 127.3(4) ?
O3 C25 C21 . . 121.4(4) ?
N23 C25 C21 . . 111.4(4) ?
N23 C26 C27 . . 106.6(4) ?
N23 C26 H26A . . 110.4 ?
C27 C26 H26A . . 110.4 ?
N23 C26 H26B . . 110.4 ?
C27 C26 H26B . . 110.4 ?
H26A C26 H26B . . 108.6 ?
N24 C27 C28 . . 119.9(5) ?
N24 C27 C26 . . 116.7(4) ?
C28 C27 C26 . . 123.4(4) ?
C29 C28 C27 . . 120.0(5) ?
C29 C28 H28A . . 120.0 ?
C27 C28 H28A . . 120.0 ?
C30 C29 C28 . . 119.8(5) ?
C30 C29 H29A . . 120.1 ?
C28 C29 H29A . . 120.1 ?
C29 C30 C31 . . 118.4(5) ?
C29 C30 H30A . . 120.8 ?
C31 C30 H30A . . 120.8 ?
N24 C31 C30 . . 122.4(5) ?
N24 C31 H31A . . 118.8 ?
C30 C31 H31A . . 118.8 ?
O4 C32 N25 . . 125.1(4) ?
O4 C32 C22 . . 120.0(4) ?
N25 C32 C22 . . 114.7(4) ?
N25 C33 C34 . . 112.6(4) ?
N25 C33 H33A . . 109.1 ?
C34 C33 H33A . . 109.1 ?
N25 C33 H33B . . 109.1 ?
C34 C33 H33B . . 109.1 ?
H33A C33 H33B . . 107.8 ?
N26 C34 C35 . . 117.4(5) ?
N26 C34 C33 . . 118.9(4) ?
C35 C34 C33 . . 123.7(5) ?
C36 C35 C34 . . 120.0(5) ?
C36 C35 H35A . . 120.0 ?
C34 C35 H35A . . 120.0 ?
C37 C36 C35 . . 120.4(5) ?
C37 C36 H36A . . 119.8 ?
C35 C36 H36A . . 119.8 ?
C38 C37 C36 . . 118.2(6) ?
C38 C37 H37A . . 120.9 ?
C36 C37 H37A . . 120.9 ?
N26 C38 C37 . . 120.3(5) ?
N26 C38 H38A . . 119.8 ?
C37 C38 H38A . . 119.8 ?
O13 Cl1 O11 . . 111.1(4) ?
O13 Cl1 O14 . . 112.8(3) ?
O11 Cl1 O14 . . 109.7(3) ?
O13 Cl1 O12 . . 108.3(3) ?
O11 Cl1 O12 . . 106.4(3) ?
O14 Cl1 O12 . . 108.3(3) ?
O21A Cl2 O23A . . 114.4(6) ?
O21A Cl2 O22A . . 115.3(6) ?
O23A Cl2 O22A . . 111.0(9) ?
O23B Cl2 O24 . . 127.9(8) ?
O21A Cl2 O24 . . 107.3(4) ?
O23A Cl2 O24 . . 103.0(5) ?
O22A Cl2 O24 . . 104.5(7) ?
O23B Cl2 O22B . . 94.9(16) ?
O24 Cl2 O22B . . 111.9(10) ?
O23B Cl2 O21B . . 97.0(17) ?
O24 Cl2 O21B . . 116.9(10) ?
O22B Cl2 O21B . . 104(2) ?
N41 C42 C43 . . 178.2(14) ?
C42 C43 H43A . . 109.5 ?
C42 C43 H43B . . 109.5 ?
H43A C43 H43B . . 109.5 ?
C42 C43 H43C . . 109.5 ?
H43A C43 H43C . . 109.5 ?
H43B C43 H43C . . 109.5 ?
N44 C45 C46 . . 179.1(8) ?
C45 C46 H46A . . 109.5 ?
C45 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C45 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
N47 C48 C49 . . 178.7(11) ?
C48 C49 H49A . . 109.5 ?
C48 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C48 C49 H49C . . 109.5 ?
H49A C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
N50 C51 C52 . . 168.3(16) ?
C51 C52 H52A . . 109.5 ?
C51 C52 H52B . . 109.5 ?
H52A C52 H52B . . 109.5 ?
C51 C52 H52C . . 109.5 ?
H52A C52 H52C . . 109.5 ?
H52B C52 H52C . . 109.5 ?
O33 Cl3A O31 . . 170.0(8) ?
O33 Cl3A O36 . . 76.0(8) ?
O31 Cl3A O36 . . 105.1(8) ?
O33 Cl3A O35 . . 73.8(7) ?
O31 Cl3A O35 . . 96.7(7) ?
O36 Cl3A O35 . . 110.7(6) ?
O33 Cl3A O37 . . 66.8(13) ?
O31 Cl3A O37 . . 120.5(14) ?
O36 Cl3A O37 . . 113.4(12) ?
O35 Cl3A O37 . . 109.1(11) ?
O33 Cl3A O34 . . 100.2(7) ?
O31 Cl3A O34 . . 89.8(5) ?
O36 Cl3A O34 . . 89.6(6) ?
O35 Cl3A O34 . . 156.1(7) ?
O37 Cl3A O34 . . 48.9(10) ?
O33 Cl3A O32 . . 94.0(7) ?
O31 Cl3A O32 . . 87.9(5) ?
O36 Cl3A O32 . . 159.1(8) ?
O35 Cl3A O32 . . 83.3(6) ?
O37 Cl3A O32 . . 45.9(10) ?
O34 Cl3A O32 . . 73.9(4) ?
O37 Cl3B O34 . . 69.1(14) ?
O37 Cl3B O32 . . 68.1(13) ?
O34 Cl3B O32 . . 106.4(6) ?
O37 Cl3B O33 . . 74.0(19) ?
O34 Cl3B O33 . . 110.9(7) ?
O32 Cl3B O33 . . 110.7(6) ?
O37 Cl3B O31 . . 164(2) ?
O34 Cl3B O31 . . 100.9(6) ?
O32 Cl3B O31 . . 104.8(6) ?
O33 Cl3B O31 . . 121.7(7) ?
O37 Cl3B O35 . . 115.3(17) ?
O34 Cl3B O35 . . 164.2(6) ?
O32 Cl3B O35 . . 89.0(5) ?
O33 Cl3B O35 . . 58.8(6) ?
O31 Cl3B O35 . . 77.7(5) ?
O37 Cl3B O36 . . 111.2(17) ?
O34 Cl3B O36 . . 85.6(5) ?
O32 Cl3B O36 . . 166.0(6) ?
O33 Cl3B O36 . . 57.1(6) ?
O31 Cl3B O36 . . 79.2(6) ?
O35 Cl3B O36 . . 78.7(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 N3 . 1.875(4) yes
Co1 N23 . 1.875(4) yes
Co1 N4 . 1.936(4) yes
Co1 N24 . 1.939(4) yes
Co1 N21 . 1.944(4) yes
Co1 N1 . 1.956(4) yes
O1 C5 . 1.264(5) yes
O2 C12 . 1.223(6) yes
O3 C25 . 1.266(5) yes
O4 C32 . 1.224(5) ?
N1 C4 . 1.312(6) ?
N1 C1 . 1.373(5) ?
N2 C3 . 1.327(6) ?
N2 C2 . 1.335(6) ?
N3 C5 . 1.327(5) yes
N3 C6 . 1.447(6) yes
N4 C7 . 1.346(6) ?
N4 C11 . 1.358(6) ?
N5 C12 . 1.342(7) yes
N5 C13 . 1.448(6) yes
N5 H5N . 0.90(2) ?
N6 C18 . 1.326(7) ?
N6 C14 . 1.355(6) ?
N6 H6N . 0.90(2) ?
N21 C24 . 1.333(6) ?
N21 C21 . 1.366(5) ?
N22 C23 . 1.332(6) ?
N22 C22 . 1.349(6) ?
N23 C25 . 1.313(6) yes
N23 C26 . 1.454(6) yes
N24 C31 . 1.340(6) ?
N24 C27 . 1.365(6) ?
N25 C32 . 1.337(6) yes
N25 C33 . 1.449(6) yes
N25 H25N . 0.88(2) ?
N26 C34 . 1.332(7) ?
N26 C38 . 1.341(7) ?
N26 H26N . 0.90(2) ?
C1 C2 . 1.386(6) ?
C1 C5 . 1.473(6) ?
C2 C12 . 1.523(6) ?
C3 C4 . 1.404(6) ?
C3 H3A . 0.9500 ?
C4 H4A . 0.9500 ?
C6 C7 . 1.495(6) ?
C6 H6A . 0.9900 ?
C6 H6B . 0.9900 ?
C7 C8 . 1.394(7) ?
C8 C9 . 1.390(7) ?
C8 H8A . 0.9500 ?
C9 C10 . 1.373(7) ?
C9 H9A . 0.9500 ?
C10 C11 . 1.358(7) ?
C10 H10A . 0.9500 ?
C11 H11A . 0.9500 ?
C13 C14 . 1.476(7) ?
C13 H13A . 0.9900 ?
C13 H13B . 0.9900 ?
C14 C15 . 1.388(7) ?
C15 C16 . 1.366(9) ?
C15 H15A . 0.9500 ?
C16 C17 . 1.372(8) ?
C16 H16A . 0.9500 ?
C17 C18 . 1.370(7) ?
C17 H17A . 0.9500 ?
C18 H18A . 0.9500 ?
C21 C22 . 1.370(7) ?
C21 C25 . 1.502(6) ?
C22 C32 . 1.526(6) ?
C23 C24 . 1.382(7) ?
C23 H23A . 0.9500 ?
C24 H24A . 0.9500 ?
C26 C27 . 1.486(7) ?
C26 H26A . 0.9900 ?
C26 H26B . 0.9900 ?
C27 C28 . 1.388(7) ?
C28 C29 . 1.374(8) ?
C28 H28A . 0.9500 ?
C29 C30 . 1.374(8) ?
C29 H29A . 0.9500 ?
C30 C31 . 1.383(7) ?
C30 H30A . 0.9500 ?
C31 H31A . 0.9500 ?
C33 C34 . 1.505(7) ?
C33 H33A . 0.9900 ?
C33 H33B . 0.9900 ?
C34 C35 . 1.390(7) ?
C35 C36 . 1.379(8) ?
C35 H35A . 0.9500 ?
C36 C37 . 1.378(8) ?
C36 H36A . 0.9500 ?
C37 C38 . 1.364(7) ?
C37 H37A . 0.9500 ?
C38 H38A . 0.9500 ?
Cl1 O13 . 1.409(4) ?
Cl1 O11 . 1.410(5) ?
Cl1 O14 . 1.412(5) ?
Cl1 O12 . 1.440(4) ?
Cl2 O23B . 1.347(16) ?
Cl2 O21A . 1.362(7) ?
Cl2 O23A . 1.363(8) ?
Cl2 O22A . 1.435(10) ?
Cl2 O24 . 1.446(5) ?
Cl2 O22B . 1.52(3) ?
Cl2 O21B . 1.52(2) ?
N41 C42 . 1.127(11) ?
C42 C43 . 1.449(13) ?
C43 H43A . 0.9800 ?
C43 H43B . 0.9800 ?
C43 H43C . 0.9800 ?
N44 C45 . 1.128(9) ?
C45 C46 . 1.444(11) ?
C46 H46A . 0.9800 ?
C46 H46B . 0.9800 ?
C46 H46C . 0.9800 ?
N47 C48 . 1.138(10) ?
C48 C49 . 1.478(13) ?
C49 H49A . 0.9800 ?
C49 H49B . 0.9800 ?
C49 H49C . 0.9800 ?
N50 C51 . 1.115(14) ?
C51 C52 . 1.307(19) ?
C52 C52 2_666 1.96(4) ?
C52 H52A . 0.9800 ?
C52 H52B . 0.9800 ?
C52 H52C . 0.9800 ?
Cl3A Cl3B . 0.631(5) ?
Cl3A O33 . 1.242(12) ?
Cl3A O31 . 1.317(10) ?
Cl3A O36 . 1.356(13) ?
Cl3A O35 . 1.412(10) ?
Cl3A O37 . 1.473(16) ?
Cl3A O34 . 1.710(9) ?
Cl3A O32 . 1.886(10) ?
Cl3B O37 . 0.98(2) ?
Cl3B O34 . 1.323(10) ?
Cl3B O32 . 1.383(10) ?
Cl3B O33 . 1.449(9) ?
Cl3B O31 . 1.470(9) ?
Cl3B O35 . 1.761(9) ?
Cl3B O36 . 1.830(11) ?
O32 O37 . 1.36(2) ?
O33 O37 . 1.51(3) ?
O33 O35 . 1.600(14) ?
O33 O36 . 1.603(16) ?
O34 O37 . 1.33(3) ?
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
N5 H5N O21A 1_465 0.90(3) 2.41(4) 3.104(11) 134(5) yes
N5 H5N O24 1_465 0.90(3) 2.13(4) 2.963(6) 155(5) yes
N6 H6N O1 . 0.90(6) 1.78(7) 2.637(7) 157(6) yes
N6 H6N N5 . 0.90(6) 2.37(6) 2.750(7) 105(5) yes
N25 H25N O12 1_455 0.87(7) 2.29(6) 3.046(7) 145(6) yes
N25 H25N O14 1_455 0.87(7) 2.32(7) 3.075(8) 145(6) yes
N26 H26N O3 . 0.90(4) 1.78(4) 2.664(6) 165(4) yes
N26 H26N N25 . 0.90(4) 2.44(5) 2.749(7) 101(4) yes
C4 H4A O11 1_455 0.95 2.57 3.334(7) 137 ?
C6 H6B O4 2_575 0.99 2.56 3.362(7) 138 ?
C11 H11A N23 . 0.95 2.60 3.093(7) 112 ?
C13 H13A O33 2_576 0.99 2.48 3.197(12) 129 ?
C13 H13A O35 2_576 0.99 2.58 3.509(12) 156 ?
C16 H16A N44 1_465 0.95 2.50 3.317(13) 143 ?
C17 H17A O35 1_565 0.95 2.48 3.085(12) 122 ?
C18 H18A O32 1_565 0.95 2.30 3.173(13) 152 ?
C18 H18A O35 1_565 0.95 2.51 3.109(12) 121 ?
C24 H24A O4 2_575 0.95 2.55 2.991(6) 109 ?
C26 H26B O35 . 0.99 2.54 3.371(11) 142 ?
C28 H28A N50 2_666 0.95 2.45 3.273(13) 145 ?
C31 H31A N3 . 0.95 2.61 3.110(7) 113 ?
C31 H31A N44 2_676 0.95 2.39 3.254(10) 151 ?
C33 H33A O4 . 0.99 2.43 2.826(6) 103 ?
C33 H33A O32 2_565 0.99 2.41 3.381(11) 166 ?
C33 H33B N41 2_565 0.99 2.60 3.512(12) 153 ?
C37 H37A O4 2_565 0.95 2.58 3.211(7) 125 ?
C38 H38A O32 . 0.95 2.48 3.135(11) 126 ?
C43 H43A O14 . 0.98 2.47 3.238(12) 135 ?
C46 H46A N47 . 0.98 2.53 3.465(11) 160 ?
C46 H46B O34 . 0.98 2.33 3.287(13) 165 ?
C46 H46C O13 . 0.98 2.58 3.149(11) 117 ?
C52 H52C O34 . 0.98 2.00 2.96(2) 165 ?
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
N3 Co1 N1 C4 . . . . -179.7(5) ?
N23 Co1 N1 C4 . . . . 2.0(5) ?
N4 Co1 N1 C4 . . . . 179.3(6) ?
N24 Co1 N1 C4 . . . . -80.9(5) ?
N21 Co1 N1 C4 . . . . 84.6(4) ?
N3 Co1 N1 C1 . . . . 3.3(3) ?
N23 Co1 N1 C1 . . . . -175.1(3) ?
N4 Co1 N1 C1 . . . . 2.2(9) ?
N24 Co1 N1 C1 . . . . 102.0(3) ?
N21 Co1 N1 C1 . . . . -92.4(3) ?
N4 Co1 N3 C5 . . . . 175.7(4) ?
N24 Co1 N3 C5 . . . . -95.0(4) ?
N21 Co1 N3 C5 . . . . 85.6(4) ?
N1 Co1 N3 C5 . . . . -4.1(4) ?
N4 Co1 N3 C6 . . . . 2.7(4) ?
N24 Co1 N3 C6 . . . . 92.0(4) ?
N21 Co1 N3 C6 . . . . -87.4(4) ?
N1 Co1 N3 C6 . . . . -177.0(4) ?
N3 Co1 N4 C7 . . . . -2.4(4) ?
N23 Co1 N4 C7 . . . . 175.9(4) ?
N24 Co1 N4 C7 . . . . -101.4(4) ?
N21 Co1 N4 C7 . . . . 93.2(4) ?
N1 Co1 N4 C7 . . . . -1.4(10) ?
N3 Co1 N4 C11 . . . . 178.3(4) ?
N23 Co1 N4 C11 . . . . -3.3(4) ?
N24 Co1 N4 C11 . . . . 79.4(4) ?
N21 Co1 N4 C11 . . . . -86.0(4) ?
N1 Co1 N4 C11 . . . . 179.4(6) ?
N3 Co1 N21 C24 . . . . -1.1(4) ?
N23 Co1 N21 C24 . . . . 178.1(4) ?
N4 Co1 N21 C24 . . . . -84.1(4) ?
N24 Co1 N21 C24 . . . . -178.7(5) ?
N1 Co1 N21 C24 . . . . 81.8(4) ?
N3 Co1 N21 C21 . . . . 178.1(3) ?
N23 Co1 N21 C21 . . . . -2.7(3) ?
N4 Co1 N21 C21 . . . . 95.1(3) ?
N24 Co1 N21 C21 . . . . 0.5(8) ?
N1 Co1 N21 C21 . . . . -99.0(3) ?
N4 Co1 N23 C25 . . . . -85.5(4) ?
N24 Co1 N23 C25 . . . . -174.9(4) ?
N21 Co1 N23 C25 . . . . 4.3(3) ?
N1 Co1 N23 C25 . . . . 93.9(4) ?
N4 Co1 N23 C26 . . . . 90.7(4) ?
N24 Co1 N23 C26 . . . . 1.3(3) ?
N21 Co1 N23 C26 . . . . -179.6(4) ?
N1 Co1 N23 C26 . . . . -90.0(4) ?
N3 Co1 N24 C31 . . . . -2.9(4) ?
N23 Co1 N24 C31 . . . . 177.9(4) ?
N4 Co1 N24 C31 . . . . 79.9(4) ?
N21 Co1 N24 C31 . . . . 174.6(5) ?
N1 Co1 N24 C31 . . . . -86.1(4) ?
N3 Co1 N24 C27 . . . . 178.5(3) ?
N23 Co1 N24 C27 . . . . -0.7(3) ?
N4 Co1 N24 C27 . . . . -98.6(3) ?
N21 Co1 N24 C27 . . . . -4.0(8) ?
N1 Co1 N24 C27 . . . . 95.4(3) ?
C4 N1 C1 C2 . . . . 2.1(7) ?
Co1 N1 C1 C2 . . . . 179.5(4) ?
C4 N1 C1 C5 . . . . -179.6(4) ?
Co1 N1 C1 C5 . . . . -2.2(5) ?
C3 N2 C2 C1 . . . . 0.5(8) ?
C3 N2 C2 C12 . . . . -179.0(5) ?
N1 C1 C2 N2 . . . . -0.8(8) ?
C5 C1 C2 N2 . . . . -178.8(5) ?
N1 C1 C2 C12 . . . . 178.7(5) ?
C5 C1 C2 C12 . . . . 0.6(8) ?
C2 N2 C3 C4 . . . . -1.5(8) ?
C1 N1 C4 C3 . . . . -3.2(7) ?
Co1 N1 C4 C3 . . . . 179.9(4) ?
N2 C3 C4 N1 . . . . 3.0(8) ?
C6 N3 C5 O1 . . . . -2.9(8) ?
Co1 N3 C5 O1 . . . . -175.6(4) ?
C6 N3 C5 C1 . . . . 176.5(4) ?
Co1 N3 C5 C1 . . . . 3.8(5) ?
N1 C1 C5 O1 . . . . 178.5(4) ?
C2 C1 C5 O1 . . . . -3.4(8) ?
N1 C1 C5 N3 . . . . -0.8(6) ?
C2 C1 C5 N3 . . . . 177.3(5) ?
C5 N3 C6 C7 . . . . -175.0(4) ?
Co1 N3 C6 C7 . . . . -2.3(5) ?
C11 N4 C7 C8 . . . . 0.3(8) ?
Co1 N4 C7 C8 . . . . -179.0(4) ?
C11 N4 C7 C6 . . . . -178.9(5) ?
Co1 N4 C7 C6 . . . . 1.8(6) ?
N3 C6 C7 N4 . . . . 0.2(6) ?
N3 C6 C7 C8 . . . . -179.0(5) ?
N4 C7 C8 C9 . . . . -0.9(9) ?
C6 C7 C8 C9 . . . . 178.3(6) ?
C7 C8 C9 C10 . . . . 0.3(9) ?
C8 C9 C10 C11 . . . . 1.0(10) ?
C9 C10 C11 N4 . . . . -1.6(9) ?
C7 N4 C11 C10 . . . . 0.9(8) ?
Co1 N4 C11 C10 . . . . -179.8(4) ?
C13 N5 C12 O2 . . . . 3.9(8) ?
C13 N5 C12 C2 . . . . 179.6(4) ?
N2 C2 C12 O2 . . . . 83.0(6) ?
C1 C2 C12 O2 . . . . -96.4(6) ?
N2 C2 C12 N5 . . . . -92.8(6) ?
C1 C2 C12 N5 . . . . 87.7(6) ?
C12 N5 C13 C14 . . . . 93.9(7) ?
C18 N6 C14 C15 . . . . -0.2(9) ?
C18 N6 C14 C13 . . . . -177.9(6) ?
N5 C13 C14 N6 . . . . -13.2(8) ?
N5 C13 C14 C15 . . . . 169.4(6) ?
N6 C14 C15 C16 . . . . -1.2(11) ?
C13 C14 C15 C16 . . . . 176.3(7) ?
C14 C15 C16 C17 . . . . 2.6(13) ?
C15 C16 C17 C18 . . . . -2.5(12) ?
C14 N6 C18 C17 . . . . 0.3(10) ?
C16 C17 C18 N6 . . . . 1.1(11) ?
C24 N21 C21 C22 . . . . 1.7(6) ?
Co1 N21 C21 C22 . . . . -177.6(3) ?
C24 N21 C21 C25 . . . . -179.6(4) ?
Co1 N21 C21 C25 . . . . 1.1(4) ?
C23 N22 C22 C21 . . . . -1.7(7) ?
C23 N22 C22 C32 . . . . -179.1(4) ?
N21 C21 C22 N22 . . . . -0.3(7) ?
C25 C21 C22 N22 . . . . -178.8(4) ?
N21 C21 C22 C32 . . . . 176.8(4) ?
C25 C21 C22 C32 . . . . -1.7(7) ?
C22 N22 C23 C24 . . . . 2.5(7) ?
C21 N21 C24 C23 . . . . -1.0(6) ?
Co1 N21 C24 C23 . . . . 178.2(4) ?
N22 C23 C24 N21 . . . . -1.2(8) ?
C26 N23 C25 O3 . . . . -0.3(7) ?
Co1 N23 C25 O3 . . . . 175.7(3) ?
C26 N23 C25 C21 . . . . 179.3(4) ?
Co1 N23 C25 C21 . . . . -4.6(5) ?
N21 C21 C25 O3 . . . . -178.2(4) ?
C22 C21 C25 O3 . . . . 0.4(7) ?
N21 C21 C25 N23 . . . . 2.1(5) ?
C22 C21 C25 N23 . . . . -179.3(4) ?
C25 N23 C26 C27 . . . . 174.6(4) ?
Co1 N23 C26 C27 . . . . -1.5(5) ?
C31 N24 C27 C28 . . . . 1.6(7) ?
Co1 N24 C27 C28 . . . . -179.7(4) ?
C31 N24 C27 C26 . . . . -178.6(4) ?
Co1 N24 C27 C26 . . . . 0.1(5) ?
N23 C26 C27 N24 . . . . 0.8(6) ?
N23 C26 C27 C28 . . . . -179.4(4) ?
N24 C27 C28 C29 . . . . -1.7(7) ?
C26 C27 C28 C29 . . . . 178.5(5) ?
C27 C28 C29 C30 . . . . 0.8(8) ?
C28 C29 C30 C31 . . . . 0.3(8) ?
C27 N24 C31 C30 . . . . -0.5(7) ?
Co1 N24 C31 C30 . . . . -179.0(4) ?
C29 C30 C31 N24 . . . . -0.5(8) ?
C33 N25 C32 O4 . . . . 6.1(8) ?
C33 N25 C32 C22 . . . . -178.4(4) ?
N22 C22 C32 O4 . . . . 80.4(6) ?
C21 C22 C32 O4 . . . . -96.9(6) ?
N22 C22 C32 N25 . . . . -95.4(5) ?
C21 C22 C32 N25 . . . . 87.3(6) ?
C32 N25 C33 C34 . . . . 107.3(5) ?
C38 N26 C34 C35 . . . . -1.8(7) ?
C38 N26 C34 C33 . . . . 179.3(4) ?
N25 C33 C34 N26 . . . . -21.9(6) ?
N25 C33 C34 C35 . . . . 159.2(4) ?
N26 C34 C35 C36 . . . . 0.4(7) ?
C33 C34 C35 C36 . . . . 179.3(5) ?
C34 C35 C36 C37 . . . . 1.5(8) ?
C35 C36 C37 C38 . . . . -2.0(8) ?
C34 N26 C38 C37 . . . . 1.3(7) ?
C36 C37 C38 N26 . . . . 0.7(7) ?