#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/68/1516869.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_1516869
loop_
_publ_author_name
'Ryoji Mitsuhashi'
'Takayoshi Suzuki'
'Yukinari Sunatsuki'
'Masaaki Kojima'
_publ_section_title
;
 Hydrogen-bonding interactions, geometrical selectivity and spectroscopic
 properties of cobalt(III) complexes with unsymmetrical tridentate
 amine-amidato-phenolato type ligands
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              131
_journal_page_last               137
_journal_volume                  399
_journal_year                    2013
_chemical_formula_moiety
'K 1+, C20 H24 Co N4 O4 1-, 0.5(C H4 O), 4.5(H2 O)'
_chemical_formula_sum            'C20.5 H35 Co K N4 O9'
_chemical_formula_weight         579.55
_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
_cell_angle_alpha                104.694(4)
_cell_angle_beta                 110.228(4)
_cell_angle_gamma                103.872(4)
_cell_formula_units_Z            2
_cell_length_a                   8.8385(12)
_cell_length_b                   11.9261(16)
_cell_length_c                   14.2124(18)
_cell_measurement_reflns_used    9728
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      3.13
_cell_volume                     1268.2(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO'
_computing_data_reduction        'CrystalStructure 3.8'
_computing_molecular_graphics    'ortep-3 for win'
_computing_publication_material  SHELXL97
_computing_structure_refinement  SHELXL97
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12556
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.13
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.494
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         5785
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0509
_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)+(0.0758P)²+1.9104P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1407
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                5179
_reflns_number_total             5785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-399-131-137-3.cif
_cod_data_source_block           K[2]_0.5CH3OH_4.5H2O
_cod_original_formula_sum        'C20.50 H35 Co K N4 O9'
_cod_database_code               1516869
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Co1 Co 0.13482(4) 0.81895(3) 0.63178(3) 0.02046(12) Uani 1 1 d .
K1 K 0.46368(10) 1.21063(9) 1.01086(6) 0.0492(2) Uani 1 1 d .
O1 O 0.1144(3) 0.88865(17) 0.76083(15) 0.0288(4) Uani 1 1 d .
O2 O 0.2773(3) 1.18320(19) 0.65560(17) 0.0364(5) Uani 1 1 d .
O3 O 0.3695(2) 0.84567(17) 0.71264(16) 0.0289(4) Uani 1 1 d .
O4 O 0.0581(3) 0.48385(17) 0.67302(16) 0.0294(4) Uani 1 1 d .
O5 O 0.0691(9) 0.5374(5) 0.8676(4) 0.0530(15) Uani 0.50 1 d P
O6 O 0.8096(3) 1.2177(2) 1.08508(18) 0.0402(5) Uani 1 1 d .
O7 O 0.5890(7) 1.4197(5) 0.9927(4) 0.0410(11) Uani 0.50 1 d P
O8 O 0.4747(6) 0.9870(4) 1.0745(4) 0.0451(11) Uani 0.50 1 d P
O9 O 0.4284(6) 0.9083(4) 1.1407(4) 0.0505(10) Uani 0.60 1 d P
O10 O -0.1341(7) 0.4509(7) 0.9564(5) 0.0650(16) Uani 0.50 1 d P
O11 O -0.3871(6) 0.3108(4) 0.8044(4) 0.0588(10) Uani 0.70 1 d P
O12 O 0.5190(12) 1.3442(10) 0.8799(8) 0.062(3) Uani 0.30 1 d P
O13 O 0.592(2) 1.2430(17) 0.8433(12) 0.078(6) Uani 0.20 1 d P
O14 O 0.573(4) 1.4749(14) 1.017(2) 0.127(13) Uani 0.20 1 d P
N1 N 0.2107(3) 0.9752(2) 0.61741(18) 0.0255(5) Uani 1 1 d .
N2 N 0.1636(3) 0.7491(2) 0.50224(18) 0.0268(5) Uani 1 1 d .
H2A H 0.2606 0.7283 0.5202 0.032 Uiso 1 1 calc R
H2B H 0.0695 0.6781 0.4552 0.032 Uiso 1 1 calc R
N3 N 0.0477(3) 0.65726(19) 0.63467(17) 0.0223(4) Uani 1 1 d .
N4 N -0.1062(3) 0.7940(2) 0.55229(18) 0.0263(5) Uani 1 1 d .
H4A H -0.1419 0.8398 0.5970 0.032 Uiso 1 1 calc R
H4B H -0.1185 0.8210 0.4959 0.032 Uiso 1 1 calc R
C1 C 0.1058(3) 1.0003(2) 0.7945(2) 0.0249(5) Uani 1 1 d .
C2 C 0.0462(4) 1.0251(3) 0.8751(2) 0.0292(6) Uani 1 1 d .
H2 H 0.0139 0.9617 0.9011 0.035 Uiso 1 1 calc R
C3 C 0.0334(4) 1.1385(3) 0.9173(2) 0.0361(7) Uani 1 1 d .
H3 H -0.0095 1.1515 0.9703 0.043 Uiso 1 1 calc R
C4 C 0.0836(5) 1.2335(3) 0.8819(3) 0.0403(7) Uani 1 1 d .
H4 H 0.0767 1.3121 0.9111 0.048 Uiso 1 1 calc R
C5 C 0.1431(4) 1.2119(3) 0.8044(2) 0.0353(7) Uani 1 1 d .
H5 H 0.1792 1.2776 0.7815 0.042 Uiso 1 1 calc R
C6 C 0.1531(3) 1.0962(2) 0.7573(2) 0.0260(5) Uani 1 1 d .
C7 C 0.2192(4) 1.0857(2) 0.6726(2) 0.0258(5) Uani 1 1 d .
C8 C 0.2820(4) 0.9664(3) 0.5385(3) 0.0348(6) Uani 1 1 d .
H8A H 0.4052 0.9764 0.5731 0.042 Uiso 1 1 calc R
H8B H 0.2742 1.0330 0.5094 0.042 Uiso 1 1 calc R
C9 C 0.1807(4) 0.8415(3) 0.4490(3) 0.0363(7) Uani 1 1 d .
H9 H 0.0625 0.8400 0.4074 0.044 Uiso 1 1 calc R
C10 C 0.2593(4) 0.8096(3) 0.3705(3) 0.0403(7) Uani 1 1 d .
H10A H 0.3732 0.8068 0.4091 0.048 Uiso 1 1 calc R
H10B H 0.2714 0.8730 0.3385 0.048 Uiso 1 1 calc R
H10C H 0.1837 0.7283 0.3133 0.048 Uiso 1 1 calc R
C11 C 0.4288(3) 0.7584(2) 0.7336(2) 0.0241(5) Uani 1 1 d .
C12 C 0.6098(4) 0.7896(3) 0.7758(2) 0.0305(6) Uani 1 1 d .
H12 H 0.6801 0.8686 0.7836 0.037 Uiso 1 1 calc R
C13 C 0.6873(4) 0.7095(3) 0.8058(2) 0.0341(6) Uani 1 1 d .
H13 H 0.8095 0.7334 0.8338 0.041 Uiso 1 1 calc R
C14 C 0.5880(4) 0.5940(3) 0.7954(3) 0.0402(7) Uani 1 1 d .
H14 H 0.6411 0.5389 0.8176 0.048 Uiso 1 1 calc R
C15 C 0.4099(4) 0.5600(3) 0.7521(2) 0.0338(6) Uani 1 1 d .
H15 H 0.3420 0.4803 0.7443 0.041 Uiso 1 1 calc R
C16 C 0.3258(3) 0.6390(2) 0.7192(2) 0.0233(5) Uani 1 1 d .
C17 C 0.1330(3) 0.5903(2) 0.67329(19) 0.0220(5) Uani 1 1 d .
C18 C -0.1412(3) 0.6077(3) 0.5918(2) 0.0290(6) Uani 1 1 d .
H18A H -0.1756 0.6316 0.6511 0.035 Uiso 1 1 calc R
H18B H -0.1845 0.5158 0.5596 0.035 Uiso 1 1 calc R
C19 C -0.2181(4) 0.6573(3) 0.5088(3) 0.0410(7) Uani 1 1 d .
H19 H -0.2104 0.6137 0.4415 0.049 Uiso 1 1 calc R
C20 C -0.4067(4) 0.6434(4) 0.4810(4) 0.0548(10) Uani 1 1 d .
H20A H -0.4135 0.6968 0.5432 0.066 Uiso 1 1 calc R
H20B H -0.4753 0.5566 0.4628 0.066 Uiso 1 1 calc R
H20C H -0.4521 0.6679 0.4192 0.066 Uiso 1 1 calc R
C21 C -0.0670(8) 0.5036(5) 0.8291(4) 0.0249(10) Uani 0.50 1 d P
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O3 Co1 O1 90.55(9) . .
O3 Co1 N1 88.01(9) . .
O1 Co1 N1 94.13(9) . .
O3 Co1 N3 94.94(9) . .
O1 Co1 N3 89.03(9) . .
N1 Co1 N3 175.66(9) . .
O3 Co1 N4 178.47(9) . .
O1 Co1 N4 87.92(10) . .
N1 Co1 N4 91.92(10) . .
N3 Co1 N4 85.22(10) . .
O3 Co1 N2 87.65(10) . .
O1 Co1 N2 178.19(9) . .
N1 Co1 N2 85.58(10) . .
N3 Co1 N2 91.35(9) . .
N4 Co1 N2 93.87(10) . .
O7 K1 O8 121.16(17) . 2_677
O7 K1 O12 30.4(3) . .
O8 K1 O12 99.5(3) 2_677 .
O7 K1 O6 84.70(13) . .
O8 K1 O6 60.86(12) 2_677 .
O12 K1 O6 90.8(2) . .
O7 K1 O9 89.49(15) . 2_677
O8 K1 O9 33.03(15) 2_677 2_677
O12 K1 O9 66.6(3) . 2_677
O6 K1 O9 61.12(10) . 2_677
O7 K1 O14 12.0(3) . .
O8 K1 O14 133.1(3) 2_677 .
O12 K1 O14 39.3(5) . .
O6 K1 O14 92.1(6) . .
O9 K1 O14 101.3(3) 2_677 .
O7 K1 O8 156.39(16) . .
O8 K1 O8 49.2(2) 2_677 .
O12 K1 O8 148.5(3) . .
O6 K1 O8 71.89(11) . .
O9 K1 O8 81.95(14) 2_677 .
O14 K1 O8 159.8(6) . .
O7 K1 O13 54.2(4) . .
O8 K1 O13 69.5(4) 2_677 .
O12 K1 O13 30.6(5) . .
O6 K1 O13 71.5(4) . .
O9 K1 O13 36.4(4) 2_677 .
O14 K1 O13 65.7(5) . .
O8 K1 O13 118.0(4) . .
O7 K1 C5 75.97(13) . .
O8 K1 C5 103.31(12) 2_677 .
O12 K1 C5 57.3(2) . .
O6 K1 C5 143.16(8) . .
O9 K1 C5 87.31(11) 2_677 .
O14 K1 C5 75.0(6) . .
O8 K1 C5 125.18(11) . .
O13 K1 C5 71.8(4) . .
O7 K1 C12 119.75(13) . 2_677
O8 K1 C12 113.08(13) 2_677 2_677
O12 K1 C12 147.2(3) . 2_677
O6 K1 C12 101.06(7) . 2_677
O9 K1 C12 145.49(11) 2_677 2_677
O14 K1 C12 109.0(3) . 2_677
O8 K1 C12 63.91(11) . 2_677
O13 K1 C12 170.1(3) . 2_677
C5 K1 C12 115.74(8) . 2_677
O7 K1 C11 111.96(12) . 2_677
O8 K1 C11 105.07(12) 2_677 2_677
O12 K1 C11 142.2(2) . 2_677
O6 K1 C11 77.03(7) . 2_677
O9 K1 C11 131.01(11) 2_677 2_677
O14 K1 C11 104.6(5) . 2_677
O8 K1 C11 60.59(10) . 2_677
O13 K1 C11 146.4(3) . 2_677
C5 K1 C11 139.31(8) . 2_677
C12 K1 C11 24.60(7) 2_677 2_677
O7 K1 C4 83.72(14) . .
O8 K1 C4 118.94(12) 2_677 .
O12 K1 C4 74.8(2) . .
O6 K1 C4 165.51(9) . .
O9 K1 C4 110.06(11) 2_677 .
O14 K1 C4 78.1(6) . .
O8 K1 C4 119.88(12) . .
O13 K1 C4 94.6(4) . .
C5 K1 C4 23.81(8) . .
C12 K1 C4 92.25(8) 2_677 .
C11 K1 C4 115.51(8) 2_677 .
C1 O1 Co1 124.50(17) . .
C11 O3 Co1 124.90(17) . .
O14 O7 O12 128(3) . .
O14 O7 K1 121.0(13) . .
O12 O7 K1 84.0(4) . .
O9 O8 K1 80.8(2) . 2_677
O9 O8 K1 147.6(3) . .
K1 O8 K1 130.8(2) 2_677 .
O8 O9 K1 66.2(2) . 2_677
O13 O11 O12 67.8(12) 1_445 1_445
O7 O12 O13 119.8(9) . .
O7 O12 O11 130.9(7) . 1_665
O13 O12 O11 40.8(6) . 1_665
O7 O12 K1 65.6(4) . .
O13 O12 K1 82.3(6) . .
O11 O12 K1 122.9(6) 1_665 .
O11 O13 O12 71.4(13) 1_665 .
O11 O13 K1 138.4(16) 1_665 .
O12 O13 K1 67.2(7) . .
O7 O14 O14 134(4) . 2_687
O7 O14 K1 47.0(11) . .
O14 O14 K1 115.7(15) 2_687 .
C7 N1 C8 118.4(2) . .
C7 N1 Co1 129.93(19) . .
C8 N1 Co1 111.47(18) . .
C9 N2 Co1 109.98(18) . .
C9 N2 H2A 109.7 . .
Co1 N2 H2A 109.7 . .
C9 N2 H2B 109.7 . .
Co1 N2 H2B 109.7 . .
H2A N2 H2B 108.2 . .
C17 N3 C18 117.8(2) . .
C17 N3 Co1 129.28(18) . .
C18 N3 Co1 112.87(17) . .
C19 N4 Co1 110.48(19) . .
C19 N4 H4A 109.6 . .
Co1 N4 H4A 109.6 . .
C19 N4 H4B 109.6 . .
Co1 N4 H4B 109.6 . .
H4A N4 H4B 108.1 . .
O1 C1 C6 125.3(3) . .
O1 C1 C2 117.0(2) . .
C6 C1 C2 117.7(2) . .
O1 C1 K1 114.10(16) . .
C6 C1 K1 77.52(15) . .
C2 C1 K1 77.36(16) . .
C3 C2 C1 122.3(3) . .
C3 C2 K1 78.70(18) . .
C1 C2 K1 78.34(16) . .
C3 C2 H2 118.9 . .
C1 C2 H2 118.9 . .
K1 C2 H2 114.3 . .
C2 C3 C4 119.8(3) . .
C2 C3 K1 77.55(18) . .
C4 C3 K1 77.0(2) . .
C2 C3 H3 120.1 . .
C4 C3 H3 120.1 . .
K1 C3 H3 116.0 . .
C5 C4 C3 119.0(3) . .
C5 C4 K1 76.73(19) . .
C3 C4 K1 79.05(19) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
K1 C4 H4 114.4 . .
C4 C5 C6 122.7(3) . .
C4 C5 K1 79.46(19) . .
C6 C5 K1 79.70(16) . .
C4 C5 H5 118.6 . .
C6 C5 H5 118.6 . .
K1 C5 H5 112.2 . .
C5 C6 C1 118.5(3) . .
C5 C6 C7 116.9(2) . .
C1 C6 C7 124.6(2) . .
C5 C6 K1 75.86(16) . .
C1 C6 K1 78.20(15) . .
C7 C6 K1 114.28(17) . .
O2 C7 N1 123.0(3) . .
O2 C7 C6 118.4(2) . .
N1 C7 C6 118.6(2) . .
N1 C8 C9 108.5(2) . .
N1 C8 H8A 110.0 . .
C9 C8 H8A 110.0 . .
N1 C8 H8B 110.0 . .
C9 C8 H8B 110.0 . .
H8A C8 H8B 108.4 . .
N2 C9 C8 106.1(2) . .
N2 C9 C10 111.6(3) . .
C8 C9 C10 114.5(3) . .
N2 C9 H9 108.1 . .
C8 C9 H9 108.1 . .
C10 C9 H9 108.1 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O3 C11 C12 116.6(2) . .
O3 C11 C16 125.1(2) . .
C12 C11 C16 118.2(2) . .
O3 C11 K1 110.78(16) . 2_677
C12 C11 K1 77.62(16) . 2_677
C16 C11 K1 80.02(15) . 2_677
C13 C12 C11 122.0(3) . .
C13 C12 K1 79.64(18) . 2_677
C11 C12 K1 77.78(16) . 2_677
C13 C12 H12 119.0 . .
C11 C12 H12 119.0 . .
K1 C12 H12 113.8 2_677 .
C12 C13 C14 120.2(3) . .
C12 C13 K1 76.61(17) . 2_677
C14 C13 K1 78.78(19) . 2_677
C12 C13 H13 119.9 . .
C14 C13 H13 119.9 . .
K1 C13 H13 115.3 2_677 .
C13 C14 C15 119.0(3) . .
C13 C14 K1 77.44(19) . 2_677
C15 C14 K1 78.1(2) . 2_677
C13 C14 H14 120.5 . .
C15 C14 H14 120.5 . .
K1 C14 H14 114.7 2_677 .
C14 C15 C16 122.4(3) . .
C14 C15 K1 78.17(19) . 2_677
C16 C15 K1 78.17(16) . 2_677
C14 C15 H15 118.8 . .
C16 C15 H15 118.8 . .
K1 C15 H15 115.2 2_677 .
C15 C16 C11 118.1(3) . .
C15 C16 C17 116.8(2) . .
C11 C16 C17 125.0(2) . .
C15 C16 K1 77.75(16) . 2_677
C11 C16 K1 75.58(14) . 2_677
C17 C16 K1 115.64(15) . 2_677
O4 C17 N3 122.9(2) . .
O4 C17 C16 117.9(2) . .
N3 C17 C16 119.2(2) . .
N3 C18 C19 109.7(2) . .
N3 C18 H18A 109.7 . .
C19 C18 H18A 109.7 . .
N3 C18 H18B 109.7 . .
C19 C18 H18B 109.7 . .
H18A C18 H18B 108.2 . .
C18 C19 N4 106.3(3) . .
C18 C19 C20 114.7(3) . .
N4 C19 C20 109.9(3) . .
C18 C19 H19 108.6 . .
N4 C19 H19 108.6 . .
C20 C19 H19 108.6 . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 1.8902(19) .
Co1 O1 1.9013(19) .
Co1 N1 1.912(2) .
Co1 N3 1.914(2) .
Co1 N4 1.940(2) .
Co1 N2 1.948(2) .
K1 O7 2.590(5) .
K1 O8 2.636(5) 2_677
K1 O12 2.828(9) .
K1 O6 2.841(3) .
K1 O9 2.843(5) 2_677
K1 O14 3.034(16) .
K1 O8 3.038(5) .
K1 O13 3.041(16) .
K1 C5 3.306(3) .
K1 C12 3.314(3) 2_677
K1 C11 3.316(3) 2_677
K1 C4 3.340(3) .
O1 C1 1.326(3) .
O2 C7 1.272(3) .
O3 C11 1.325(3) .
O4 C17 1.282(3) .
O5 C21 1.053(8) .
O7 O14 0.735(16) .
O7 O12 1.441(12) .
O8 O9 1.570(7) .
O8 K1 2.636(5) 2_677
O9 K1 2.843(5) 2_677
O11 O13 1.102(15) 1_445
O11 O12 1.599(12) 1_445
O12 O13 1.56(3) .
O12 O11 1.599(12) 1_665
O13 O11 1.102(15) 1_665
O14 O14 1.53(6) 2_687
N1 C7 1.320(4) .
N1 C8 1.458(4) .
N2 C9 1.494(4) .
N2 H2A 0.9200 .
N2 H2B 0.9200 .
N3 C17 1.317(3) .
N3 C18 1.466(3) .
N4 C19 1.520(4) .
N4 H4A 0.9200 .
N4 H4B 0.9200 .
C1 C6 1.412(4) .
C1 C2 1.413(4) .
C2 C3 1.382(4) .
C2 H2 0.9500 .
C3 C4 1.391(5) .
C3 H3 0.9500 .
C4 C5 1.371(5) .
C4 H4 0.9500 .
C5 C6 1.411(4) .
C5 H5 0.9500 .
C6 C7 1.500(4) .
C8 C9 1.500(5) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.523(4) .
C9 H9 1.0000 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.413(4) .
C11 C16 1.415(4) .
C11 K1 3.316(3) 2_677
C12 C13 1.372(4) .
C12 K1 3.314(3) 2_677
C12 H12 0.9500 .
C13 C14 1.385(5) .
C13 K1 3.352(3) 2_677
C13 H13 0.9500 .
C14 C15 1.385(4) .
C14 K1 3.368(4) 2_677
C14 H14 0.9500 .
C15 C16 1.406(4) .
C15 K1 3.367(3) 2_677
C15 H15 0.9500 .
C16 C17 1.494(4) .
C16 K1 3.372(3) 2_677
C18 C19 1.482(4) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C19 C20 1.530(5) .
C19 H19 1.0000 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 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
N2 H2B O4 0.920 2.018 2.875(3) 154.40 2_566
N4 H4B O2 0.920 2.105 2.934(4) 149.35 2_576
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_4
O3 Co1 O1 C1 105.9(2) . .
N1 Co1 O1 C1 17.9(2) . .
N3 Co1 O1 C1 -159.2(2) . .
N4 Co1 O1 C1 -73.9(2) . .
N2 Co1 O1 C1 99(3) . .
O1 Co1 O3 C11 102.4(2) . .
N1 Co1 O3 C11 -163.5(2) . .
N3 Co1 O3 C11 13.3(2) . .
N4 Co1 O3 C11 109(3) . .
N2 Co1 O3 C11 -77.9(2) . .
O8 K1 O7 O14 -179(3) 2_677 .
O12 K1 O7 O14 132(3) . .
O6 K1 O7 O14 -128(3) . .
O9 K1 O7 O14 171(3) 2_677 .
O8 K1 O7 O14 -120(3) . .
O13 K1 O7 O14 161(3) . .
C5 K1 O7 O14 84(3) . .
C12 K1 O7 O14 -28(3) 2_677 .
C11 K1 O7 O14 -54(3) 2_677 .
C4 K1 O7 O14 61(3) . .
O8 K1 O7 O12 49.5(5) 2_677 .
O6 K1 O7 O12 100.7(5) . .
O9 K1 O7 O12 39.6(5) 2_677 .
O14 K1 O7 O12 -132(3) . .
O8 K1 O7 O12 107.9(6) . .
O13 K1 O7 O12 29.7(6) . .
C5 K1 O7 O12 -47.7(5) . .
C12 K1 O7 O12 -159.6(5) 2_677 .
C11 K1 O7 O12 174.4(5) 2_677 .
C4 K1 O7 O12 -70.6(5) . .
O7 K1 O8 O9 121.2(6) . .
O8 K1 O8 O9 -164.4(7) 2_677 .
O12 K1 O8 O9 -171.6(6) . .
O6 K1 O8 O9 128.8(6) . .
O9 K1 O8 O9 -169.0(5) 2_677 .
O14 K1 O8 O9 90.0(11) . .
O13 K1 O8 O9 -174.7(6) . .
C5 K1 O8 O9 -88.1(6) . .
C12 K1 O8 O9 16.2(5) 2_677 .
C11 K1 O8 O9 43.8(5) 2_677 .
C4 K1 O8 O9 -60.5(6) . .
O7 K1 O8 K1 -74.4(4) . 2_677
O8 K1 O8 K1 0.0 2_677 2_677
O12 K1 O8 K1 -7.2(5) . 2_677
O6 K1 O8 K1 -66.8(2) . 2_677
O9 K1 O8 K1 -4.6(2) 2_677 2_677
O14 K1 O8 K1 -105.6(9) . 2_677
O13 K1 O8 K1 -10.3(4) . 2_677
C5 K1 O8 K1 76.3(3) . 2_677
C12 K1 O8 K1 -179.4(3) 2_677 2_677
C11 K1 O8 K1 -151.8(3) 2_677 2_677
C4 K1 O8 K1 103.9(2) . 2_677
K1 O8 O9 K1 168.1(6) . 2_677
O14 O7 O12 O13 170.3(19) . .
K1 O7 O12 O13 -64.5(9) . .
O14 O7 O12 O11 121(2) . 1_665
K1 O7 O12 O11 -113.4(9) . 1_665
O14 O7 O12 K1 -125.2(19) . .
O8 K1 O12 O7 -138.7(4) 2_677 .
O6 K1 O12 O7 -78.1(5) . .
O9 K1 O12 O7 -136.0(5) 2_677 .
O14 K1 O12 O7 14.2(9) . .
O8 K1 O12 O7 -133.2(5) . .
O13 K1 O12 O7 -127.8(8) . .
C5 K1 O12 O7 121.5(6) . .
C12 K1 O12 O7 33.9(7) 2_677 .
C11 K1 O12 O7 -8.5(7) 2_677 .
C4 K1 O12 O7 103.7(5) . .
O7 K1 O12 O13 127.8(8) . .
O8 K1 O12 O13 -10.9(7) 2_677 .
O6 K1 O12 O13 49.7(6) . .
O9 K1 O12 O13 -8.2(6) 2_677 .
O14 K1 O12 O13 141.9(12) . .
O8 K1 O12 O13 -5.4(9) . .
C5 K1 O12 O13 -110.7(7) . .
C12 K1 O12 O13 161.7(6) 2_677 .
C11 K1 O12 O13 119.3(7) 2_677 .
C4 K1 O12 O13 -128.5(7) . .
O7 K1 O12 O11 124.2(8) . 1_665
O8 K1 O12 O11 -14.5(6) 2_677 1_665
O6 K1 O12 O11 46.1(6) . 1_665
O9 K1 O12 O11 -11.7(5) 2_677 1_665
O14 K1 O12 O11 138.4(12) . 1_665
O8 K1 O12 O11 -9.0(9) . 1_665
O13 K1 O12 O11 -3.6(6) . 1_665
C5 K1 O12 O11 -114.3(7) . 1_665
C12 K1 O12 O11 158.1(4) 2_677 1_665
C11 K1 O12 O11 115.7(6) 2_677 1_665
C4 K1 O12 O11 -132.0(6) . 1_665
O7 O12 O13 O11 -119.4(9) . 1_665
K1 O12 O13 O11 -175.4(8) . 1_665
O7 O12 O13 K1 56.1(7) . .
O11 O12 O13 K1 175.4(8) 1_665 .
O7 K1 O13 O11 -23.0(13) . 1_665
O8 K1 O13 O11 175.0(16) 2_677 1_665
O12 K1 O13 O11 6.5(11) . 1_665
O6 K1 O13 O11 -120.0(15) . 1_665
O9 K1 O13 O11 173.8(19) 2_677 1_665
O14 K1 O13 O11 -18.9(15) . 1_665
O8 K1 O13 O11 -176.7(14) . 1_665
C5 K1 O13 O11 62.5(15) . 1_665
C12 K1 O13 O11 -78(3) 2_677 1_665
C11 K1 O13 O11 -98.5(17) 2_677 1_665
C4 K1 O13 O11 55.8(15) . 1_665
O7 K1 O13 O12 -29.6(5) . .
O8 K1 O13 O12 168.5(7) 2_677 .
O6 K1 O13 O12 -126.5(6) . .
O9 K1 O13 O12 167.3(9) 2_677 .
O14 K1 O13 O12 -25.4(9) . .
O8 K1 O13 O12 176.8(5) . .
C5 K1 O13 O12 56.0(6) . .
C12 K1 O13 O12 -85(3) 2_677 .
C11 K1 O13 O12 -105.1(9) 2_677 .
C4 K1 O13 O12 49.3(6) . .
O12 O7 O14 O14 23(4) . 2_687
K1 O7 O14 O14 -85(4) . 2_687
O12 O7 O14 K1 109(3) . .
O8 K1 O14 O7 1(4) 2_677 .
O12 K1 O14 O7 -37(2) . .
O6 K1 O14 O7 52(3) . .
O9 K1 O14 O7 -9(3) 2_677 .
O8 K1 O14 O7 89(3) . .
O13 K1 O14 O7 -17(3) . .
C5 K1 O14 O7 -93(3) . .
C12 K1 O14 O7 155(3) 2_677 .
C11 K1 O14 O7 129(3) 2_677 .
C4 K1 O14 O7 -117(3) . .
O7 K1 O14 O14 128(5) . 2_687
O8 K1 O14 O14 129.3(15) 2_677 2_687
O12 K1 O14 O14 91(2) . 2_687
O6 K1 O14 O14 179.9(19) . 2_687
O9 K1 O14 O14 119.0(19) 2_677 2_687
O8 K1 O14 O14 -143.5(18) . 2_687
O13 K1 O14 O14 111(2) . 2_687
C5 K1 O14 O14 34.9(19) . 2_687
C12 K1 O14 O14 -78(2) 2_677 2_687
C11 K1 O14 O14 -103(2) 2_677 2_687
C4 K1 O14 O14 10.6(19) . 2_687
O3 Co1 N1 C7 -98.4(3) . .
O1 Co1 N1 C7 -8.0(3) . .
N3 Co1 N1 C7 128.8(12) . .
N4 Co1 N1 C7 80.1(3) . .
N2 Co1 N1 C7 173.8(3) . .
O3 Co1 N1 C8 75.8(2) . .
O1 Co1 N1 C8 166.2(2) . .
N3 Co1 N1 C8 -57.0(13) . .
N4 Co1 N1 C8 -105.7(2) . .
N2 Co1 N1 C8 -12.0(2) . .
O3 Co1 N2 C9 -102.64(19) . .
O1 Co1 N2 C9 -95(3) . .
N1 Co1 N2 C9 -14.46(19) . .
N3 Co1 N2 C9 162.47(19) . .
N4 Co1 N2 C9 77.17(19) . .
O3 Co1 N3 C17 -5.2(2) . .
O1 Co1 N3 C17 -95.7(2) . .
N1 Co1 N3 C17 127.3(12) . .
N4 Co1 N3 C17 176.3(2) . .
N2 Co1 N3 C17 82.5(2) . .
O3 Co1 N3 C18 171.38(18) . .
O1 Co1 N3 C18 80.90(18) . .
N1 Co1 N3 C18 -56.0(13) . .
N4 Co1 N3 C18 -7.09(18) . .
N2 Co1 N3 C18 -100.86(19) . .
O3 Co1 N4 C19 -113(3) . .
O1 Co1 N4 C19 -105.9(2) . .
N1 Co1 N4 C19 160.0(2) . .
N3 Co1 N4 C19 -16.7(2) . .
N2 Co1 N4 C19 74.3(2) . .
Co1 O1 C1 C6 -16.9(4) . .
Co1 O1 C1 C2 163.88(19) . .
Co1 O1 C1 K1 -108.48(17) . .
O7 K1 C1 O1 129.4(2) . .
O8 K1 C1 O1 13.7(2) 2_677 .
O12 K1 C1 O1 114.3(3) . .
O6 K1 C1 O1 24.4(2) . .
O9 K1 C1 O1 48.5(2) 2_677 .
O14 K1 C1 O1 142.6(4) . .
O8 K1 C1 O1 -35.2(2) . .
O13 K1 C1 O1 84.1(5) . .
C5 K1 C1 O1 153.9(2) . .
C12 K1 C1 O1 -95.46(19) 2_677 .
C11 K1 C1 O1 -80.2(2) 2_677 .
C4 K1 C1 O1 -174.5(2) . .
O7 K1 C1 C6 6.0(2) . .
O8 K1 C1 C6 -109.7(2) 2_677 .
O12 K1 C1 C6 -9.0(3) . .
O6 K1 C1 C6 -98.94(17) . .
O9 K1 C1 C6 -74.89(19) 2_677 .
O14 K1 C1 C6 19.3(4) . .
O8 K1 C1 C6 -158.57(19) . .
O13 K1 C1 C6 -39.3(5) . .
C5 K1 C1 C6 30.52(16) . .
C12 K1 C1 C6 141.18(16) 2_677 .
C11 K1 C1 C6 156.43(15) 2_677 .
C4 K1 C1 C6 62.17(17) . .
O7 K1 C1 C2 -116.5(2) . .
O8 K1 C1 C2 127.8(2) 2_677 .
O12 K1 C1 C2 -131.5(3) . .
O6 K1 C1 C2 138.57(16) . .
O9 K1 C1 C2 162.6(2) 2_677 .
O14 K1 C1 C2 -103.2(4) . .
O8 K1 C1 C2 78.94(19) . .
O13 K1 C1 C2 -161.8(5) . .
C5 K1 C1 C2 -91.97(19) . .
C12 K1 C1 C2 18.69(18) 2_677 .
C11 K1 C1 C2 33.94(19) 2_677 .
C4 K1 C1 C2 -60.32(17) . .
O1 C1 C2 C3 179.3(3) . .
C6 C1 C2 C3 0.0(4) . .
K1 C1 C2 C3 68.5(3) . .
O1 C1 C2 K1 110.8(2) . .
C6 C1 C2 K1 -68.4(2) . .
O7 K1 C2 C3 -49.9(2) . .
O8 K1 C2 C3 -174.6(2) 2_677 .
O12 K1 C2 C3 -76.0(3) . .
O6 K1 C2 C3 170.78(17) . .
O9 K1 C2 C3 -143.3(2) 2_677 .
O14 K1 C2 C3 -36.6(4) . .
O8 K1 C2 C3 136.1(2) . .
O13 K1 C2 C3 -107.7(5) . .
C5 K1 C2 C3 -62.22(19) . .
C12 K1 C2 C3 71.40(19) 2_677 .
C11 K1 C2 C3 81.05(19) 2_677 .
C4 K1 C2 C3 -29.78(18) . .
O7 K1 C2 C1 76.7(2) . .
O8 K1 C2 C1 -47.95(19) 2_677 .
O12 K1 C2 C1 50.6(3) . .
O6 K1 C2 C1 -62.6(2) . .
O9 K1 C2 C1 -16.66(19) 2_677 .
O14 K1 C2 C1 90.1(4) . .
O8 K1 C2 C1 -97.26(19) . .
O13 K1 C2 C1 18.9(5) . .
C5 K1 C2 C1 64.44(17) . .
C12 K1 C2 C1 -161.93(17) 2_677 .
C11 K1 C2 C1 -152.29(16) 2_677 .
C4 K1 C2 C1 96.89(19) . .
C1 C2 C3 C4 -1.3(5) . .
K1 C2 C3 C4 66.9(3) . .
C1 C2 C3 K1 -68.3(3) . .
O7 K1 C3 C2 138.3(2) . .
O8 K1 C3 C2 5.7(2) 2_677 .
O12 K1 C3 C2 108.5(3) . .
O6 K1 C3 C2 -25.9(4) . .
O9 K1 C3 C2 40.8(2) 2_677 .
O14 K1 C3 C2 148.3(4) . .
O8 K1 C3 C2 -43.3(2) . .
O13 K1 C3 C2 80.6(5) . .
C5 K1 C3 C2 94.7(2) . .
C12 K1 C3 C2 -104.38(19) 2_677 .
C11 K1 C3 C2 -104.53(18) 2_677 .
C4 K1 C3 C2 125.0(3) . .
O7 K1 C3 C4 13.3(2) . .
O8 K1 C3 C4 -119.3(2) 2_677 .
O12 K1 C3 C4 -16.4(3) . .
O6 K1 C3 C4 -150.8(3) . .
O9 K1 C3 C4 -84.2(2) 2_677 .
O14 K1 C3 C4 23.3(4) . .
O8 K1 C3 C4 -168.3(2) . .
O13 K1 C3 C4 -44.4(5) . .
C5 K1 C3 C4 -30.32(17) . .
C12 K1 C3 C4 130.65(19) 2_677 .
C11 K1 C3 C4 130.50(18) 2_677 .
C2 C3 C4 C5 0.8(5) . .
K1 C3 C4 C5 68.0(3) . .
C2 C3 C4 K1 -67.2(3) . .
O7 K1 C4 C5 69.2(2) . .
O8 K1 C4 C5 -53.0(2) 2_677 .
O12 K1 C4 C5 39.6(3) . .
O6 K1 C4 C5 32.1(4) . .
O9 K1 C4 C5 -17.9(2) 2_677 .
O14 K1 C4 C5 79.9(4) . .
O8 K1 C4 C5 -110.1(2) . .
O13 K1 C4 C5 16.0(4) . .
C12 K1 C4 C5 -171.08(19) 2_677 .
C11 K1 C4 C5 -179.40(18) 2_677 .
O7 K1 C4 C3 -167.2(2) . .
O8 K1 C4 C3 70.5(2) 2_677 .
O12 K1 C4 C3 163.1(3) . .
O6 K1 C4 C3 155.7(3) . .
O9 K1 C4 C3 105.6(2) 2_677 .
O14 K1 C4 C3 -156.5(4) . .
O8 K1 C4 C3 13.5(2) . .
O13 K1 C4 C3 139.6(4) . .
C5 K1 C4 C3 123.6(3) . .
C12 K1 C4 C3 -47.52(18) 2_677 .
C11 K1 C4 C3 -55.84(19) 2_677 .
C3 C4 C5 C6 1.1(5) . .
K1 C4 C5 C6 70.4(3) . .
C3 C4 C5 K1 -69.3(3) . .
O7 K1 C5 C4 -106.7(2) . .
O8 K1 C5 C4 134.1(2) 2_677 .
O12 K1 C5 C4 -133.1(4) . .
O6 K1 C5 C4 -167.18(19) . .
O9 K1 C5 C4 163.2(2) 2_677 .
O14 K1 C5 C4 -94.3(4) . .
O8 K1 C5 C4 85.0(2) . .
O13 K1 C5 C4 -163.2(4) . .
C12 K1 C5 C4 9.9(2) 2_677 .
C11 K1 C5 C4 0.8(2) 2_677 .
O7 K1 C5 C6 127.0(2) . .
O8 K1 C5 C6 7.7(2) 2_677 .
O12 K1 C5 C6 100.6(4) . .
O6 K1 C5 C6 66.5(2) . .
O9 K1 C5 C6 36.8(2) 2_677 .
O14 K1 C5 C6 139.3(4) . .
O8 K1 C5 C6 -41.4(2) . .
O13 K1 C5 C6 70.5(4) . .
C12 K1 C5 C6 -116.44(19) 2_677 .
C11 K1 C5 C6 -125.52(18) 2_677 .
C4 K1 C5 C6 -126.3(3) . .
C4 C5 C6 C1 -2.4(4) . .
K1 C5 C6 C1 67.9(2) . .
C4 C5 C6 C7 179.4(3) . .
K1 C5 C6 C7 -110.3(2) . .
C4 C5 C6 K1 -70.3(3) . .
O1 C1 C6 C5 -177.4(3) . .
C2 C1 C6 C5 1.8(4) . .
K1 C1 C6 C5 -66.6(2) . .
O1 C1 C6 C7 0.6(4) . .
C2 C1 C6 C7 179.8(2) . .
K1 C1 C6 C7 111.5(2) . .
O1 C1 C6 K1 -110.8(3) . .
C2 C1 C6 K1 68.3(2) . .
O7 K1 C6 C5 -50.8(2) . .
O8 K1 C6 C5 -172.4(2) 2_677 .
O12 K1 C6 C5 -66.3(3) . .
O6 K1 C6 C5 -134.96(19) . .
O9 K1 C6 C5 -139.8(2) 2_677 .
O14 K1 C6 C5 -39.1(4) . .
O8 K1 C6 C5 145.9(2) . .
O13 K1 C6 C5 -100.1(5) . .
C12 K1 C6 C5 77.1(2) 2_677 .
C11 K1 C6 C5 86.7(2) 2_677 .
C4 K1 C6 C5 28.60(19) . .
O7 K1 C6 C1 -174.6(2) . .
O8 K1 C6 C1 63.9(2) 2_677 .
O12 K1 C6 C1 170.0(3) . .
O6 K1 C6 C1 101.31(18) . .
O9 K1 C6 C1 96.48(19) 2_677 .
O14 K1 C6 C1 -162.9(4) . .
O8 K1 C6 C1 22.1(2) . .
O13 K1 C6 C1 136.2(5) . .
C5 K1 C6 C1 -123.7(3) . .
C12 K1 C6 C1 -46.68(19) 2_677 .
C11 K1 C6 C1 -37.1(2) 2_677 .
C4 K1 C6 C1 -95.13(19) . .
O7 K1 C6 C7 62.6(2) . .
O8 K1 C6 C7 -58.9(2) 2_677 .
O12 K1 C6 C7 47.2(3) . .
O6 K1 C6 C7 -21.5(2) . .
O9 K1 C6 C7 -26.33(19) 2_677 .
O14 K1 C6 C7 74.3(4) . .
O8 K1 C6 C7 -100.7(2) . .
O13 K1 C6 C7 13.4(5) . .
C5 K1 C6 C7 113.5(3) . .
C12 K1 C6 C7 -169.49(16) 2_677 .
C11 K1 C6 C7 -159.89(16) 2_677 .
C4 K1 C6 C7 142.1(2) . .
C8 N1 C7 O2 4.2(4) . .
Co1 N1 C7 O2 178.1(2) . .
C8 N1 C7 C6 -177.4(2) . .
Co1 N1 C7 C6 -3.5(4) . .
C5 C6 C7 O2 6.6(4) . .
C1 C6 C7 O2 -171.5(3) . .
K1 C6 C7 O2 -79.3(3) . .
C5 C6 C7 N1 -171.9(3) . .
C1 C6 C7 N1 10.0(4) . .
K1 C6 C7 N1 102.3(2) . .
C7 N1 C8 C9 -149.3(3) . .
Co1 N1 C8 C9 35.7(3) . .
Co1 N2 C9 C8 36.5(3) . .
Co1 N2 C9 C10 161.8(2) . .
N1 C8 C9 N2 -46.2(3) . .
N1 C8 C9 C10 -169.8(3) . .
Co1 O3 C11 C12 167.47(19) . .
Co1 O3 C11 C16 -14.0(4) . .
Co1 O3 C11 K1 -106.32(17) . 2_677
O3 C11 C12 C13 176.6(3) . .
C16 C11 C12 C13 -2.1(4) . .
K1 C11 C12 C13 69.4(3) 2_677 .
O3 C11 C12 K1 107.2(2) . 2_677
C16 C11 C12 K1 -71.4(2) . 2_677
C11 C12 C13 C14 -0.1(5) . .
K1 C12 C13 C14 68.3(3) 2_677 .
C11 C12 C13 K1 -68.4(3) . 2_677
C12 C13 C14 C15 1.4(5) . .
K1 C13 C14 C15 68.6(3) 2_677 .
C12 C13 C14 K1 -67.1(3) . 2_677
C13 C14 C15 C16 -0.6(5) . .
K1 C14 C15 C16 67.6(3) 2_677 .
C13 C14 C15 K1 -68.2(3) . 2_677
C14 C15 C16 C11 -1.5(4) . .
K1 C15 C16 C11 66.1(2) 2_677 .
C14 C15 C16 C17 179.7(3) . .
K1 C15 C16 C17 -112.7(2) 2_677 .
C14 C15 C16 K1 -67.6(3) . 2_677
O3 C11 C16 C15 -175.8(3) . .
C12 C11 C16 C15 2.8(4) . .
K1 C11 C16 C15 -67.3(2) 2_677 .
O3 C11 C16 C17 3.0(4) . .
C12 C11 C16 C17 -178.5(2) . .
K1 C11 C16 C17 111.4(2) 2_677 .
O3 C11 C16 K1 -108.5(3) . 2_677
C12 C11 C16 K1 70.0(2) . 2_677
C18 N3 C17 O4 1.3(4) . .
Co1 N3 C17 O4 177.80(18) . .
C18 N3 C17 C16 -179.0(2) . .
Co1 N3 C17 C16 -2.6(3) . .
C15 C16 C17 O4 4.2(4) . .
C11 C16 C17 O4 -174.6(2) . .
K1 C16 C17 O4 -84.6(2) 2_677 .
C15 C16 C17 N3 -175.5(2) . .
C11 C16 C17 N3 5.8(4) . .
K1 C16 C17 N3 95.7(2) 2_677 .
C17 N3 C18 C19 -153.0(3) . .
Co1 N3 C18 C19 30.0(3) . .
N3 C18 C19 N4 -41.8(3) . .
N3 C18 C19 C20 -163.4(3) . .
Co1 N4 C19 C18 36.2(3) . .
Co1 N4 C19 C20 160.9(2) . .
