#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/24/7012408.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_7012408
loop_
_publ_author_name
'Zart, Matthew K.'
'Sorrell, Thomas N.'
'Powell, Douglas'
'Borovik, A. S.'
_publ_section_title
;
 Development of bio-inspired chelates with hydrogen bond donors:
 synthesis and structure of monomeric metal acetate complexes with
 intramolecular hydrogen bondsBased on the presentation given at Dalton
 Discussion No. 5, 10?12th April 2003, Noordwijkerhout, The
 Netherlands.
;
_journal_issue                   10
_journal_name_full               'Dalton Transactions'
_journal_page_first              1986
_journal_paper_doi               10.1039/b210794p
_journal_year                    2003
_chemical_formula_moiety         '(K1) 1+, (C17 H34 Co N5 O4) 1-, (C4 H9 N O)'
_chemical_formula_sum            'C21 H43 Co K N6 O5'
_chemical_formula_weight         557.64
_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                 113.305(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.3720(9)
_cell_length_b                   11.1959(6)
_cell_length_c                   16.8233(9)
_cell_measurement_reflns_used    5349
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.25
_cell_volume                     2832.1(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'ω scan frames'
_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  0.0198
_diffrn_reflns_av_sigmaI/netI    0.0243
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23078
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0.06
_diffrn_standards_number         286
_exptl_absorpt_coefficient_mu    0.792
_exptl_absorpt_correction_T_max  0.8972
_exptl_absorpt_correction_T_min  0.8087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2000'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.914
_refine_diff_density_min         -0.931
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     362
_refine_ls_number_reflns         8252
_refine_ls_number_restraints     194
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0740P)²+1.8200P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1239
_refine_ls_wR_factor_ref         0.1302
_reflns_number_gt                6987
_reflns_number_total             8252
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210794p.txt
_cod_data_source_block           02090m
_cod_database_code               7012408
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.48465(4) 0.10263(4) 0.40750(3) 0.03842(13) Uani 1 1 d D . .
Co1 Co 0.524241(14) 0.39100(2) 0.698536(14) 0.01618(8) Uani 1 1 d . . .
N1 N 0.65240(9) 0.40877(14) 0.69731(10) 0.0193(3) Uani 1 1 d . . .
C2 C 0.67996(11) 0.28432(17) 0.69136(12) 0.0236(3) Uani 1 1 d . . .
H2A H 0.7016 0.2468 0.7493 0.028 Uiso 1 1 calc R . .
H2B H 0.7295 0.2845 0.6716 0.028 Uiso 1 1 calc R . .
C3 C 0.60264(11) 0.21160(17) 0.62841(13) 0.0240(3) Uani 1 1 d . . .
H3A H 0.5918 0.2340 0.5682 0.029 Uiso 1 1 calc R . .
H3B H 0.6174 0.1255 0.6359 0.029 Uiso 1 1 calc R . .
N4 N 0.52257(9) 0.23464(14) 0.64496(10) 0.0200(3) Uani 1 1 d . A .
C5 C 0.45112(12) 0.17014(17) 0.59629(12) 0.0236(3) Uani 1 1 d . . .
O6 O 0.44959(10) 0.10029(15) 0.53696(12) 0.0396(4) Uani 1 1 d . . .
N7 N 0.37780(10) 0.17998(15) 0.61662(10) 0.0231(3) Uani 1 1 d . A .
H7 H 0.3862 0.1970 0.6704 0.028 Uiso 1 1 calc R . .
C8 C 0.28544(11) 0.16334(17) 0.55251(12) 0.0225(3) Uani 1 1 d . . .
C9 C 0.22590(13) 0.1948(2) 0.60022(15) 0.0352(5) Uani 1 1 d . A .
H9A H 0.1634 0.1903 0.5599 0.053 Uiso 1 1 d R . .
H9B H 0.2394 0.2760 0.6234 0.053 Uiso 1 1 d R . .
H9C H 0.2366 0.1384 0.6478 0.053 Uiso 1 1 d R . .
C10 C 0.26726(14) 0.03317(18) 0.52225(14) 0.0310(4) Uani 1 1 d . A .
H10A H 0.2044 0.0242 0.4837 0.047 Uiso 1 1 d R . .
H10B H 0.2811 -0.0193 0.5725 0.047 Uiso 1 1 d R . .
H10C H 0.3045 0.0115 0.4910 0.047 Uiso 1 1 d R . .
C11 C 0.26561(13) 0.24711(19) 0.47548(13) 0.0297(4) Uani 1 1 d . A .
H11A H 0.2040 0.2358 0.4343 0.045 Uiso 1 1 d R . .
H11B H 0.3060 0.2293 0.4469 0.045 Uiso 1 1 d R . .
H11C H 0.2741 0.3301 0.4958 0.045 Uiso 1 1 d R . .
C12 C 0.63349(11) 0.47767(17) 0.61644(11) 0.0216(3) Uani 1 1 d . . .
H12A H 0.6055 0.4247 0.5658 0.026 Uiso 1 1 calc R . .
H12B H 0.6899 0.5083 0.6156 0.026 Uiso 1 1 calc R . .
C13 C 0.57150(11) 0.58197(17) 0.61071(12) 0.0215(3) Uani 1 1 d . . .
H13A H 0.6041 0.6447 0.6528 0.026 Uiso 1 1 calc R . .
H13B H 0.5492 0.6171 0.5519 0.026 Uiso 1 1 calc R . .
N14 N 0.49668(9) 0.53781(13) 0.62979(9) 0.0186(3) Uani 1 1 d . . .
C15 C 0.42823(11) 0.61445(16) 0.60978(11) 0.0192(3) Uani 1 1 d . . .
O16 O 0.42766(9) 0.71798(12) 0.58106(9) 0.0248(3) Uani 1 1 d . . .
N17 N 0.35514(10) 0.57205(15) 0.62185(11) 0.0248(3) Uani 1 1 d . . .
H17 H 0.3533 0.4953 0.6324 0.030 Uiso 1 1 calc R . .
C18 C 0.27975(11) 0.64658(18) 0.61831(12) 0.0237(3) Uani 1 1 d . . .
C19 C 0.21633(13) 0.5634(2) 0.63815(17) 0.0360(5) Uani 1 1 d . . .
H19A H 0.1657 0.6094 0.6389 0.054 Uiso 1 1 d R . .
H19B H 0.2477 0.5259 0.6948 0.054 Uiso 1 1 d R . .
H19C H 0.1948 0.5015 0.5935 0.054 Uiso 1 1 d R . .
C20 C 0.23185(13) 0.6992(2) 0.52749(12) 0.0291(4) Uani 1 1 d . . .
H20A H 0.1791 0.7432 0.5249 0.044 Uiso 1 1 d R . .
H20B H 0.2137 0.6346 0.4848 0.044 Uiso 1 1 d R . .
H20C H 0.2720 0.7536 0.5148 0.044 Uiso 1 1 d R . .
C21 C 0.30985(13) 0.7465(2) 0.68599(13) 0.0303(4) Uani 1 1 d . . .
H21A H 0.2580 0.7929 0.6833 0.045 Uiso 1 1 d R . .
H21B H 0.3517 0.7991 0.6743 0.045 Uiso 1 1 d R . .
H21C H 0.3391 0.7115 0.7438 0.045 Uiso 1 1 d R . .
C22 C 0.71910(12) 0.47025(18) 0.77224(12) 0.0253(4) Uani 1 1 d . . .
H22A H 0.7757 0.4738 0.7653 0.038 Uiso 1 1 d R . .
H22B H 0.7273 0.4264 0.8253 0.038 Uiso 1 1 d R . .
H22C H 0.6987 0.5515 0.7760 0.038 Uiso 1 1 d R . .
O23 O 0.54848(9) 0.40053(13) 0.82627(9) 0.0246(3) Uani 1 1 d . . .
C24 C 0.46954(12) 0.38608(16) 0.82122(12) 0.0218(3) Uani 1 1 d . . .
O25 O 0.40495(9) 0.37111(13) 0.75036(8) 0.0241(3) Uani 1 1 d . . .
C26 C 0.45397(16) 0.3864(2) 0.90356(14) 0.0387(5) Uani 1 1 d . . .
H26A H 0.4123 0.4505 0.9012 0.058 Uiso 1 1 d R . .
H26B H 0.5106 0.3997 0.9529 0.058 Uiso 1 1 d R . .
H26C H 0.4290 0.3094 0.9103 0.058 Uiso 1 1 d R . .
O1S O 0.4137(2) 0.0819(4) 0.24556(18) 0.0530(10) Uani 0.706(5) 1 d PDU A 1
N1S N 0.46889(15) 0.1604(2) 0.15556(16) 0.0301(6) Uani 0.706(5) 1 d PDU A 1
C1S C 0.44871(16) 0.0691(3) 0.19386(18) 0.0346(7) Uani 0.706(5) 1 d PDU A 1
C2S C 0.4673(6) -0.0541(6) 0.1744(6) 0.0416(19) Uani 0.706(5) 1 d PDU A 1
H2S1 H 0.4416 -0.1149 0.1995 0.062 Uiso 0.706(5) 1 d PR A 1
H2S2 H 0.5320 -0.0642 0.1972 0.062 Uiso 0.706(5) 1 d PR A 1
H2S3 H 0.4425 -0.0629 0.1113 0.062 Uiso 0.706(5) 1 d PR A 1
C3S C 0.4460(6) 0.2846(5) 0.1770(7) 0.0429(19) Uani 0.706(5) 1 d PDU A 1
H3S1 H 0.4258 0.2749 0.2243 0.064 Uiso 0.706(5) 1 d PR A 1
H3S2 H 0.3980 0.3196 0.1267 0.064 Uiso 0.706(5) 1 d PR A 1
H3S3 H 0.4979 0.3374 0.1958 0.064 Uiso 0.706(5) 1 d PR A 1
C4S C 0.5138(4) 0.1346(12) 0.0937(3) 0.043(2) Uani 0.706(5) 1 d PDU A 1
H4S1 H 0.5744 0.1055 0.1265 0.065 Uiso 0.706(5) 1 d PR A 1
H4S2 H 0.5160 0.2066 0.0615 0.065 Uiso 0.706(5) 1 d PR A 1
H4S3 H 0.4793 0.0727 0.0531 0.065 Uiso 0.706(5) 1 d PR A 1
O1S' O 0.4083(5) 0.1246(8) 0.2456(2) 0.0468(18) Uani 0.294(5) 1 d PDU A 2
N1S' N 0.4717(4) 0.0814(6) 0.1535(4) 0.0304(14) Uani 0.294(5) 1 d PDU A 2
C1S' C 0.4407(3) 0.1571(7) 0.1948(3) 0.0361(14) Uani 0.294(5) 1 d PDU A 2
C2S' C 0.4492(13) 0.2827(13) 0.1722(14) 0.039(3) Uani 0.294(5) 1 d PDU A 2
H2S4 H 0.4197 0.2908 0.1092 0.058 Uiso 0.294(5) 1 d PR A 2
H2S5 H 0.5128 0.2996 0.1907 0.058 Uiso 0.294(5) 1 d PR A 2
H2S6 H 0.4231 0.3392 0.2000 0.058 Uiso 0.294(5) 1 d PR A 2
C3S' C 0.4726(13) -0.0541(10) 0.1604(14) 0.037(3) Uani 0.294(5) 1 d PDU A 2
H3S4 H 0.4394 -0.0616 0.1976 0.055 Uiso 0.294(5) 1 d PR A 2
H3S5 H 0.5319 -0.0891 0.1897 0.055 Uiso 0.294(5) 1 d PR A 2
H3S6 H 0.4407 -0.0962 0.1058 0.055 Uiso 0.294(5) 1 d PR A 2
C4S' C 0.5076(8) 0.151(3) 0.0967(7) 0.035(3) Uani 0.294(5) 1 d PDU A 2
H4S4 H 0.4726 0.1344 0.0353 0.053 Uiso 0.294(5) 1 d PR A 2
H4S5 H 0.5695 0.1274 0.1117 0.053 Uiso 0.294(5) 1 d PR A 2
H4S6 H 0.5050 0.2367 0.1077 0.053 Uiso 0.294(5) 1 d PR 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'
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'
K K 0.2009 0.2494 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O16 K1 O6 106.00(5) 3_666 . ?
O16 K1 O1S 99.64(10) 3_666 . ?
O6 K1 O1S 142.00(9) . . ?
O16 K1 O1S' 91.72(19) 3_666 . ?
O6 K1 O1S' 140.15(19) . . ?
O1S K1 O1S' 11.1(2) . . ?
O16 K1 O6 124.12(5) 3_666 3_656 ?
O6 K1 O6 82.98(5) . 3_656 ?
O1S K1 O6 105.30(10) . 3_656 ?
O1S' K1 O6 116.3(2) . 3_656 ?
N14 Co1 N4 121.28(6) . . ?
N14 Co1 O23 119.00(6) . . ?
N4 Co1 O23 119.64(6) . . ?
N14 Co1 N1 85.00(6) . . ?
N4 Co1 N1 85.02(6) . . ?
O23 Co1 N1 103.08(6) . . ?
N14 Co1 O25 104.92(5) . . ?
N4 Co1 O25 102.39(6) . . ?
O23 Co1 O25 58.38(5) . . ?
N1 Co1 O25 161.39(5) . . ?
C22 N1 C2 110.83(14) . . ?
C22 N1 C12 110.89(15) . . ?
C2 N1 C12 112.68(14) . . ?
C22 N1 Co1 115.98(11) . . ?
C2 N1 Co1 104.01(10) . . ?
C12 N1 Co1 102.09(10) . . ?
N1 C2 C3 110.98(14) . . ?
N1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
N1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N4 C3 C2 109.45(15) . . ?
N4 C3 H3A 109.8 . . ?
C2 C3 H3A 109.8 . . ?
N4 C3 H3B 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
C5 N4 C3 114.72(15) . . ?
C5 N4 Co1 127.58(12) . . ?
C3 N4 Co1 113.12(11) . . ?
O6 C5 N4 123.79(17) . . ?
O6 C5 N7 120.02(17) . . ?
N4 C5 N7 116.14(16) . . ?
C5 O6 K1 139.05(15) . . ?
C5 O6 K1 113.11(15) . 3_656 ?
K1 O6 K1 97.02(5) . 3_656 ?
C5 N7 C8 123.26(15) . . ?
C5 N7 H7 118.4 . . ?
C8 N7 H7 118.4 . . ?
N7 C8 C11 110.72(15) . . ?
N7 C8 C9 105.55(15) . . ?
C11 C8 C9 109.77(17) . . ?
N7 C8 C10 111.67(15) . . ?
C11 C8 C10 110.73(16) . . ?
C9 C8 C10 108.23(16) . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.6 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.4 . . ?
C8 C10 H10B 109.6 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.4 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N1 C12 C13 110.36(14) . . ?
N1 C12 H12A 109.6 . . ?
C13 C12 H12A 109.6 . . ?
N1 C12 H12B 109.6 . . ?
C13 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
N14 C13 C12 108.66(14) . . ?
N14 C13 H13A 110.0 . . ?
C12 C13 H13A 110.0 . . ?
N14 C13 H13B 110.0 . . ?
C12 C13 H13B 110.0 . . ?
H13A C13 H13B 108.3 . . ?
C15 N14 C13 114.52(14) . . ?
C15 N14 Co1 131.19(12) . . ?
C13 N14 Co1 113.23(11) . . ?
O16 C15 N14 124.38(16) . . ?
O16 C15 N17 120.10(16) . . ?
N14 C15 N17 115.51(16) . . ?
C15 O16 K1 144.94(12) . 3_666 ?
C15 N17 C18 124.29(16) . . ?
C15 N17 H17 117.9 . . ?
C18 N17 H17 117.9 . . ?
N17 C18 C19 106.11(16) . . ?
N17 C18 C21 111.48(15) . . ?
C19 C18 C21 109.25(17) . . ?
N17 C18 C20 110.40(16) . . ?
C19 C18 C20 109.18(16) . . ?
C21 C18 C20 110.31(17) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.4 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.4 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.4 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C22 H22A 109.4 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 O23 Co1 98.91(11) . . ?
O25 C24 O23 122.24(17) . . ?
O25 C24 C26 119.32(18) . . ?
O23 C24 C26 118.44(17) . . ?
C24 O25 Co1 80.47(11) . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.4 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.6 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C1S O1S K1 129.4(2) . . ?
C1S N1S C4S 118.0(5) . . ?
C1S N1S C3S 117.4(5) . . ?
C4S N1S C3S 124.6(8) . . ?
C1S N1S H4S6 164.5 . . ?
C4S N1S H4S6 47.0 . . ?
C3S N1S H4S6 77.7 . . ?
O1S C1S N1S 122.3(4) . . ?
O1S C1S C2S 117.5(5) . . ?
N1S C1S C2S 120.1(5) . . ?
O1S C1S H3S4 90.0 . . ?
N1S C1S H3S4 147.1 . . ?
C2S C1S H3S4 28.0 . . ?
C1S C2S H2S1 113.0 . . ?
C1S C2S H2S2 107.8 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 107.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C1S C2S H3S4 75.9 . . ?
H2S1 C2S H3S4 37.3 . . ?
H2S2 C2S H3S4 126.8 . . ?
H2S3 C2S H3S4 120.0 . . ?
C1S C2S H3S5 124.4 . . ?
H2S1 C2S H3S5 101.3 . . ?
H2S2 C2S H3S5 16.7 . . ?
H2S3 C2S H3S5 99.9 . . ?
H3S4 C2S H3S5 128.0 . . ?
C1S C2S H3S6 124.8 . . ?
H2S1 C2S H3S6 95.2 . . ?
H2S2 C2S H3S6 105.4 . . ?
H2S3 C2S H3S6 18.2 . . ?
H3S4 C2S H3S6 115.3 . . ?
H3S5 C2S H3S6 92.2 . . ?
N1S C3S H3S1 106.6 . . ?
N1S C3S H3S2 110.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
N1S C3S H3S3 111.3 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
N1S C3S H2S4 80.6 . . ?
H3S1 C3S H2S4 139.8 . . ?
H3S2 C3S H2S4 36.1 . . ?
H3S3 C3S H2S4 103.9 . . ?
N1S C3S H2S5 82.2 . . ?
H3S1 C3S H2S5 120.1 . . ?
H3S2 C3S H2S5 122.7 . . ?
H3S3 C3S H2S5 29.2 . . ?
H2S4 C3S H2S5 100.0 . . ?
N1S C3S H2S6 157.8 . . ?
H3S1 C3S H2S6 52.0 . . ?
H3S2 C3S H2S6 76.5 . . ?
H3S3 C3S H2S6 84.6 . . ?
H2S4 C3S H2S6 111.5 . . ?
H2S5 C3S H2S6 112.5 . . ?
N1S C4S H4S1 109.5 . . ?
N1S C4S H4S2 110.9 . . ?
H4S1 C4S H4S2 109.5 . . ?
N1S C4S H4S3 108.0 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
N1S C4S H4S4 111.8 . . ?
H4S1 C4S H4S4 136.9 . . ?
H4S2 C4S H4S4 66.1 . . ?
H4S3 C4S H4S4 45.4 . . ?
N1S C4S H4S5 121.3 . . ?
H4S1 C4S H4S5 19.4 . . ?
H4S2 C4S H4S5 90.3 . . ?
H4S3 C4S H4S5 115.2 . . ?
H4S4 C4S H4S5 126.7 . . ?
N1S C4S H4S6 63.4 . . ?
H4S1 C4S H4S6 112.5 . . ?
H4S2 C4S H4S6 49.6 . . ?
H4S3 C4S H4S6 137.5 . . ?
H4S4 C4S H4S6 96.6 . . ?
H4S5 C4S H4S6 102.7 . . ?
C1S' O1S' K1 128.0(4) . . ?
C1S' N1S' C3S' 126.5(12) . . ?
C1S' N1S' C4S' 109.1(13) . . ?
C3S' N1S' C4S' 124.4(16) . . ?
O1S' C1S' N1S' 122.6(8) . . ?
O1S' C1S' C2S' 125.0(14) . . ?
N1S' C1S' C2S' 112.4(13) . . ?
O1S' C1S' H3S1 81.7 . . ?
N1S' C1S' H3S1 155.4 . . ?
C2S' C1S' H3S1 43.5 . . ?
C1S' C2S' H3S1 67.6 . . ?
C1S' C2S' H3S2 117.8 . . ?
H3S1 C2S' H3S2 101.4 . . ?
C1S' C2S' H3S3 130.5 . . ?
H3S1 C2S' H3S3 102.6 . . ?
H3S2 C2S' H3S3 111.7 . . ?
C1S' C2S' H2S4 108.1 . . ?
H3S1 C2S' H2S4 134.2 . . ?
H3S2 C2S' H2S4 37.7 . . ?
H3S3 C2S' H2S4 111.2 . . ?
C1S' C2S' H2S5 107.4 . . ?
H3S1 C2S' H2S5 115.3 . . ?
H3S2 C2S' H2S5 129.9 . . ?
H3S3 C2S' H2S5 30.6 . . ?
H2S4 C2S' H2S5 109.5 . . ?
C1S' C2S' H2S6 112.9 . . ?
H3S1 C2S' H2S6 46.3 . . ?
H3S2 C2S' H2S6 72.4 . . ?
H3S3 C2S' H2S6 80.7 . . ?
H2S4 C2S' H2S6 109.5 . . ?
H2S5 C2S' H2S6 109.5 . . ?
N1S' C3S' H2S1 128.3 . . ?
N1S' C3S' H2S2 98.5 . . ?
H2S1 C3S' H2S2 97.2 . . ?
N1S' C3S' H2S3 93.6 . . ?
H2S1 C3S' H2S3 106.5 . . ?
H2S2 C3S' H2S3 137.8 . . ?
N1S' C3S' H3S4 98.2 . . ?
H2S1 C3S' H3S4 30.0 . . ?
H2S2 C3S' H3S4 105.2 . . ?
H2S3 C3S' H3S4 112.8 . . ?
N1S' C3S' H3S5 114.5 . . ?
H2S1 C3S' H3S5 92.7 . . ?
H2S2 C3S' H3S5 18.2 . . ?
H2S3 C3S' H3S5 124.3 . . ?
H3S4 C3S' H3S5 109.5 . . ?
N1S' C3S' H3S6 115.0 . . ?
H2S1 C3S' H3S6 93.3 . . ?
H2S2 C3S' H3S6 126.4 . . ?
H2S3 C3S' H3S6 21.6 . . ?
H3S4 C3S' H3S6 109.5 . . ?
H3S5 C3S' H3S6 109.5 . . ?
N1S' C4S' H4S1 92.1 . . ?
N1S' C4S' H4S2 163.7 . . ?
H4S1 C4S' H4S2 103.2 . . ?
N1S' C4S' H4S3 81.2 . . ?
H4S1 C4S' H4S3 90.8 . . ?
H4S2 C4S' H4S3 103.9 . . ?
N1S' C4S' H4S4 110.8 . . ?
H4S1 C4S' H4S4 116.2 . . ?
H4S2 C4S' H4S4 67.6 . . ?
H4S3 C4S' H4S4 40.8 . . ?
N1S' C4S' H4S5 108.5 . . ?
H4S1 C4S' H4S5 16.4 . . ?
H4S2 C4S' H4S5 86.8 . . ?
H4S3 C4S' H4S5 94.3 . . ?
H4S4 C4S' H4S5 109.5 . . ?
N1S' C4S' H4S6 109.1 . . ?
H4S1 C4S' H4S6 117.7 . . ?
H4S2 C4S' H4S6 58.7 . . ?
H4S3 C4S' H4S6 148.5 . . ?
H4S4 C4S' H4S6 109.5 . . ?
H4S5 C4S' H4S6 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O16 2.4317(15) 3_666 ?
K1 O6 2.4622(19) . ?
K1 O1S 2.514(3) . ?
K1 O1S' 2.519(4) . ?
K1 O6 2.5294(19) 3_656 ?
Co1 N14 1.9570(15) . ?
Co1 N4 1.9642(15) . ?
Co1 O23 2.0278(13) . ?
Co1 N1 2.1160(15) . ?
Co1 O25 2.4436(14) . ?
N1 C22 1.472(2) . ?
N1 C2 1.480(2) . ?
N1 C12 1.486(2) . ?
C2 C3 1.525(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N4 1.467(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
N4 C5 1.342(2) . ?
C5 O6 1.261(2) . ?
C5 N7 1.377(2) . ?
O6 K1 2.5294(19) 3_656 ?
N7 C8 1.481(2) . ?
N7 H7 0.8800 . ?
C8 C11 1.527(3) . ?
C8 C9 1.529(3) . ?
C8 C10 1.534(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.525(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 N14 1.469(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
N14 C15 1.344(2) . ?
C15 O16 1.254(2) . ?
C15 N17 1.375(2) . ?
O16 K1 2.4317(15) 3_666 ?
N17 C18 1.471(2) . ?
N17 H17 0.8800 . ?
C18 C19 1.527(3) . ?
C18 C21 1.532(3) . ?
C18 C20 1.533(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O23 C24 1.272(2) . ?
C24 O25 1.253(2) . ?
C24 C26 1.504(3) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O1S C1S 1.225(4) . ?
N1S C1S 1.318(4) . ?
N1S C4S 1.520(7) . ?
N1S C3S 1.520(8) . ?
N1S H4S6 1.4509 . ?
C1S C2S 1.477(8) . ?
C1S H3S4 1.4749 . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C2S H3S4 0.7133 . ?
C2S H3S5 1.0589 . ?
C2S H3S6 1.1600 . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
C3S H2S4 1.0502 . ?
C3S H2S5 1.0392 . ?
C3S H2S6 0.8821 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
C4S H4S4 0.9462 . ?
C4S H4S5 0.8440 . ?
C4S H4S6 1.1866 . ?
O1S' C1S' 1.225(6) . ?
N1S' C1S' 1.318(6) . ?
N1S' C3S' 1.521(8) . ?
N1S' C4S' 1.521(8) . ?
C1S' C2S' 1.477(10) . ?
C1S' H3S1 1.4631 . ?
C2S' H3S1 1.0896 . ?
C2S' H3S2 0.9759 . ?
C2S' H3S3 0.9581 . ?
C2S' H2S4 0.9800 . ?
C2S' H2S5 0.9800 . ?
C2S' H2S6 0.9800 . ?
C3S' H2S1 1.1905 . ?
C3S' H2S2 0.9307 . ?
C3S' H2S3 0.7835 . ?
C3S' H3S4 0.9800 . ?
C3S' H3S5 0.9800 . ?
C3S' H3S6 0.9800 . ?
C4S' H4S1 1.1282 . ?
C4S' H4S2 0.9062 . ?
C4S' H4S3 1.1192 . ?
C4S' H4S4 0.9800 . ?
C4S' H4S5 0.9800 . ?
C4S' H4S6 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N7 H7 O25 0.88 2.32 3.008(2) 135.2 .
N17 H17 O25 0.88 2.29 3.001(2) 137.4 .
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N14 Co1 N1 C22 94.55(13) . . . . ?
N4 Co1 N1 C22 -143.39(13) . . . . ?
O23 Co1 N1 C22 -24.09(14) . . . . ?
O25 Co1 N1 C22 -28.8(2) . . . . ?
N14 Co1 N1 C2 -143.50(11) . . . . ?
N4 Co1 N1 C2 -21.44(11) . . . . ?
O23 Co1 N1 C2 97.86(11) . . . . ?
O25 Co1 N1 C2 93.12(19) . . . . ?
N14 Co1 N1 C12 -26.13(11) . . . . ?
N4 Co1 N1 C12 95.93(11) . . . . ?
O23 Co1 N1 C12 -144.76(11) . . . . ?
O25 Co1 N1 C12 -149.50(15) . . . . ?
C22 N1 C2 C3 166.29(15) . . . . ?
C12 N1 C2 C3 -68.79(19) . . . . ?
Co1 N1 C2 C3 40.98(17) . . . . ?
N1 C2 C3 N4 -45.5(2) . . . . ?
C2 C3 N4 C5 -176.52(16) . . . . ?
C2 C3 N4 Co1 25.58(18) . . . . ?
N14 Co1 N4 C5 -75.74(17) . . . . ?
O23 Co1 N4 C5 100.96(16) . . . . ?
N1 Co1 N4 C5 -156.81(17) . . . . ?
O25 Co1 N4 C5 40.48(17) . . . . ?
N14 Co1 N4 C3 78.71(13) . . . . ?
O23 Co1 N4 C3 -104.58(12) . . . . ?
N1 Co1 N4 C3 -2.36(12) . . . . ?
O25 Co1 N4 C3 -165.07(11) . . . . ?
C3 N4 C5 O6 -4.3(3) . . . . ?
Co1 N4 C5 O6 149.84(17) . . . . ?
C3 N4 C5 N7 173.20(16) . . . . ?
Co1 N4 C5 N7 -32.7(2) . . . . ?
N4 C5 O6 K1 -51.6(3) . . . . ?
N7 C5 O6 K1 131.01(18) . . . . ?
N4 C5 O6 K1 82.4(2) . . . 3_656 ?
N7 C5 O6 K1 -94.99(18) . . . 3_656 ?
O16 K1 O6 C5 14.6(2) 3_666 . . . ?
O1S K1 O6 C5 -115.9(2) . . . . ?
O1S' K1 O6 C5 -98.5(4) . . . . ?
O6 K1 O6 C5 138.2(2) 3_656 . . . ?
O16 K1 O6 K1 -123.55(5) 3_666 . . 3_656 ?
O1S K1 O6 K1 105.91(16) . . . 3_656 ?
O1S' K1 O6 K1 123.4(3) . . . 3_656 ?
O6 K1 O6 K1 0.0 3_656 . . 3_656 ?
O6 C5 N7 C8 -30.5(3) . . . . ?
N4 C5 N7 C8 151.91(17) . . . . ?
C5 N7 C8 C11 -55.6(2) . . . . ?
C5 N7 C8 C9 -174.30(18) . . . . ?
C5 N7 C8 C10 68.3(2) . . . . ?
C22 N1 C12 C13 -78.25(18) . . . . ?
C2 N1 C12 C13 156.87(14) . . . . ?
Co1 N1 C12 C13 45.90(15) . . . . ?
N1 C12 C13 N14 -47.85(19) . . . . ?
C12 C13 N14 C15 -166.99(15) . . . . ?
C12 C13 N14 Co1 23.43(17) . . . . ?
N4 Co1 N14 C15 113.18(16) . . . . ?
O23 Co1 N14 C15 -63.55(17) . . . . ?
N1 Co1 N14 C15 -165.75(16) . . . . ?
O25 Co1 N14 C15 -1.76(17) . . . . ?
N4 Co1 N14 C13 -79.46(13) . . . . ?
O23 Co1 N14 C13 103.82(12) . . . . ?
N1 Co1 N14 C13 1.62(12) . . . . ?
O25 Co1 N14 C13 165.61(11) . . . . ?
C13 N14 C15 O16 -3.4(2) . . . . ?
Co1 N14 C15 O16 163.89(14) . . . . ?
C13 N14 C15 N17 175.97(15) . . . . ?
Co1 N14 C15 N17 -16.8(2) . . . . ?
N14 C15 O16 K1 -40.1(3) . . . 3_666 ?
N17 C15 O16 K1 140.57(17) . . . 3_666 ?
O16 C15 N17 C18 -11.5(3) . . . . ?
N14 C15 N17 C18 169.15(16) . . . . ?
C15 N17 C18 C19 -178.23(18) . . . . ?
C15 N17 C18 C21 -59.4(2) . . . . ?
C15 N17 C18 C20 63.6(2) . . . . ?
N14 Co1 O23 C24 90.11(12) . . . . ?
N4 Co1 O23 C24 -86.67(12) . . . . ?
N1 Co1 O23 C24 -178.37(11) . . . . ?
O25 Co1 O23 C24 -0.14(10) . . . . ?
Co1 O23 C24 O25 0.3(2) . . . . ?
Co1 O23 C24 C26 179.91(16) . . . . ?
O23 C24 O25 Co1 -0.23(17) . . . . ?
C26 C24 O25 Co1 -179.86(19) . . . . ?
N14 Co1 O25 C24 -115.02(11) . . . . ?
N4 Co1 O25 C24 117.49(11) . . . . ?
O23 Co1 O25 C24 0.14(11) . . . . ?
N1 Co1 O25 C24 5.6(2) . . . . ?
O16 K1 O1S C1S 60.0(4) 3_666 . . . ?
O6 K1 O1S C1S -167.9(3) . . . . ?
O1S' K1 O1S C1S 104.9(13) . . . . ?
O6 K1 O1S C1S -69.6(4) 3_656 . . . ?
K1 O1S C1S N1S -91.8(4) . . . . ?
K1 O1S C1S C2S 88.9(4) . . . . ?
C4S N1S C1S O1S 178.9(2) . . . . ?
C3S N1S C1S O1S -0.7(2) . . . . ?
C4S N1S C1S C2S -1.8(3) . . . . ?
C3S N1S C1S C2S 178.6(3) . . . . ?
O16 K1 O1S' C1S' 38.8(9) 3_666 . . . ?
O6 K1 O1S' C1S' 156.6(7) . . . . ?
O1S K1 O1S' C1S' -97.0(16) . . . . ?
O6 K1 O1S' C1S' -91.0(8) 3_656 . . . ?
K1 O1S' C1S' N1S' 93.9(8) . . . . ?
K1 O1S' C1S' C2S' -86.5(8) . . . . ?
C3S' N1S' C1S' O1S' 0.3(3) . . . . ?
C4S' N1S' C1S' O1S' -179.5(3) . . . . ?
C3S' N1S' C1S' C2S' -179.3(4) . . . . ?
C4S' N1S' C1S' C2S' 0.9(4) . . . . ?
