#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:52:49 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191611 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/14/7041416.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_7041416
loop_
_publ_author_name
'Yang, Yu-Chen'
'Wu, Rui'
'Cai, Yan'
'Zhou, Zhao-Hui'
_publ_section_title
;
 Unusual N-oxide formation in the peroxidation of cobalt(ii)
 ethylenediaminetetraacetates.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1290
_journal_page_last               1296
_journal_paper_doi               10.1039/c6dt04346a
_journal_volume                  46
_journal_year                    2017
_chemical_formula_sum            'C20 H44 Co2 K4 N4 O30'
_chemical_formula_weight         1094.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_audit_update_record
;
2015-01-08 deposited with the CCDC.
2016-12-12 downloaded from the CCDC.
;
_cell_angle_alpha                98.549(5)
_cell_angle_beta                 91.646(4)
_cell_angle_gamma                111.107(5)
_cell_formula_units_Z            2
_cell_length_a                   10.5015(5)
_cell_length_b                   11.6020(8)
_cell_length_c                   17.2669(10)
_cell_measurement_temperature    173(2)
_cell_volume                     1933.1(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_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  0.0490
_diffrn_reflns_av_sigmaI/netI    0.0989
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14755
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.400
_exptl_absorpt_correction_T_max  0.7671
_exptl_absorpt_correction_T_min  0.6788
_exptl_crystal_density_diffrn    1.881
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1124
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         8456
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0559
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0167P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0926
_reflns_number_gt                6172
_reflns_number_total             8456
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt04346a2.cif
_cod_data_source_block           p
_cod_depositor_comments
'Adding full bibliography for 7041415--7041418.cif.'
_cod_database_code               7041416
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
Co2 Co 0.45354(5) 0.25640(5) 0.34535(3) 0.01068(12) Uani 1 1 d .
Co1 Co 0.48023(5) 0.17065(5) 0.16361(3) 0.01063(12) Uani 1 1 d .
K1 K 0.59418(8) 0.85165(8) 0.47809(5) 0.0190(2) Uani 1 1 d .
K2 K 0.61179(8) 0.15706(9) -0.03657(5) 0.0207(2) Uani 1 1 d .
K3 K 0.06214(10) -0.37785(10) 0.26851(6) 0.0347(3) Uani 1 1 d .
K4 K 0.47864(8) -0.29079(8) 0.22908(5) 0.0189(2) Uani 1 1 d .
C7 C 0.1481(4) 0.1577(4) 0.3689(2) 0.0136(8) Uani 1 1 d .
C8 C 0.1148(3) 0.1485(4) 0.2802(2) 0.0142(9) Uani 1 1 d .
H2A H 0.0178 0.0929 0.2658 0.017 Uiso 1 1 calc R
H2B H 0.1251 0.2328 0.2696 0.017 Uiso 1 1 calc R
C6 C 0.1974(3) -0.0240(3) 0.2489(2) 0.0135(8) Uani 1 1 d .
H3A H 0.1017 -0.0841 0.2367 0.016 Uiso 1 1 calc R
H3B H 0.2187 -0.0116 0.3065 0.016 Uiso 1 1 calc R
C10 C 0.1478(3) 0.0774(4) 0.1423(2) 0.0130(8) Uani 1 1 d .
H4A H 0.1752 0.0125 0.1114 0.016 Uiso 1 1 calc R
H4B H 0.0465 0.0456 0.1391 0.016 Uiso 1 1 calc R
C5 C 0.2914(4) -0.0852(4) 0.2088(2) 0.0136(8) Uani 1 1 d .
C9 C 0.1993(3) 0.1953(4) 0.1070(2) 0.0141(9) Uani 1 1 d .
H6A H 0.2506 0.2668 0.1489 0.017 Uiso 1 1 calc R
H6B H 0.1198 0.2113 0.0857 0.017 Uiso 1 1 calc R
C1 C 0.4751(4) 0.4044(4) 0.1019(2) 0.0158(9) Uani 1 1 d .
C2 C 0.3749(4) 0.3201(4) 0.0312(2) 0.0143(8) Uani 1 1 d .
H10A H 0.3104 0.3609 0.0189 0.017 Uiso 1 1 calc R
H10B H 0.4283 0.3167 -0.0148 0.017 Uiso 1 1 calc R
C12 C 0.8158(3) 0.2499(4) 0.2388(2) 0.0148(9) Uani 1 1 d .
H11A H 0.8899 0.2223 0.2551 0.018 Uiso 1 1 calc R
H11B H 0.8544 0.3427 0.2471 0.018 Uiso 1 1 calc R
C19 C 0.7627(3) 0.2750(4) 0.3773(2) 0.0129(8) Uani 1 1 d .
H12A H 0.7033 0.2292 0.4149 0.015 Uiso 1 1 calc R
H12B H 0.8548 0.2718 0.3866 0.015 Uiso 1 1 calc R
C14 C 0.6528(4) 0.0719(4) 0.2909(2) 0.0154(9) Uani 1 1 d .
H13A H 0.7295 0.0499 0.3100 0.018 Uiso 1 1 calc R
H13B H 0.6262 0.0304 0.2353 0.018 Uiso 1 1 calc R
C20 C 0.7739(3) 0.4100(3) 0.3922(2) 0.0118(8) Uani 1 1 d .
H14A H 0.7471 0.4322 0.3427 0.014 Uiso 1 1 calc R
H14B H 0.8704 0.4649 0.4091 0.014 Uiso 1 1 calc R
C4 C 0.2018(3) 0.1175(4) -0.0331(2) 0.0134(8) Uani 1 1 d .
H16A H 0.1303 0.1535 -0.0383 0.016 Uiso 1 1 calc R
H16B H 0.1547 0.0299 -0.0252 0.016 Uiso 1 1 calc R
C3 C 0.2650(4) 0.1131(4) -0.1120(2) 0.0151(9) Uani 1 1 d .
C18 C 0.6586(4) 0.5511(4) 0.4471(2) 0.0142(9) Uani 1 1 d .
H19A H 0.7486 0.6182 0.4454 0.017 Uiso 1 1 calc R
H19B H 0.6187 0.5762 0.4950 0.017 Uiso 1 1 calc R
C16 C 0.7461(3) 0.4414(4) 0.5366(2) 0.0147(9) Uani 1 1 d .
H20A H 0.7584 0.3610 0.5382 0.018 Uiso 1 1 calc R
H20B H 0.6781 0.4465 0.5742 0.018 Uiso 1 1 calc R
C17 C 0.5649(4) 0.5451(4) 0.3751(2) 0.0135(8) Uani 1 1 d .
C13 C 0.5311(4) 0.0175(4) 0.3388(2) 0.0145(9) Uani 1 1 d .
C11 C 0.7788(4) 0.2029(4) 0.1511(2) 0.0166(9) Uani 1 1 d .
C15 C 0.8816(4) 0.5462(4) 0.5680(2) 0.0187(9) Uani 1 1 d .
N2 N 0.2037(3) 0.0991(3) 0.22815(17) 0.0113(7) Uani 1 1 d .
N1 N 0.2927(3) 0.1884(3) 0.04085(17) 0.0128(7) Uani 1 1 d .
N3 N 0.7037(3) 0.2105(3) 0.29354(17) 0.0112(7) Uani 1 1 d .
N4 N 0.6827(3) 0.4333(3) 0.45536(17) 0.0118(7) Uani 1 1 d .
O5W O 0.7787(3) 0.5400(3) 0.22261(19) 0.0284(8) Uani 1 1 d D
O10 O 0.3369(2) 0.1900(2) 0.23913(14) 0.0106(6) Uani 1 1 d .
O1W O 0.1318(3) 0.4207(3) -0.07275(18) 0.0362(8) Uani 1 1 d D
O19 O 0.6000(2) 0.2504(2) 0.26906(14) 0.0097(6) Uani 1 1 d U
O2W O 0.7222(3) 0.5256(3) 0.75165(17) 0.0278(7) Uani 1 1 d D
O20 O 0.5566(2) 0.3327(2) 0.45010(14) 0.0119(6) Uani 1 1 d .
O3W O 0.2978(3) 0.5926(3) 0.05501(18) 0.0295(8) Uani 1 1 d D
O17 O 0.4895(2) 0.4416(2) 0.33317(15) 0.0158(6) Uani 1 1 d .
O18 O 0.5666(3) 0.6491(3) 0.36558(16) 0.0219(7) Uani 1 1 d .
O7 O 0.2704(2) 0.2088(3) 0.39843(14) 0.0179(6) Uani 1 1 d .
O13 O 0.4609(2) 0.0811(2) 0.36496(14) 0.0130(6) Uani 1 1 d .
O6W O 0.9033(3) 0.2008(3) -0.04440(17) 0.0322(8) Uani 1 1 d D
O9 O 0.3774(2) 0.1230(2) 0.05659(14) 0.0123(6) Uani 1 1 d .
O7W O -0.1377(3) -0.1076(3) 0.43848(18) 0.0332(8) Uani 1 1 d D
O5 O 0.3925(2) -0.0212(2) 0.17594(14) 0.0130(6) Uani 1 1 d .
O8W O 0.6848(3) 1.1139(3) 0.53319(17) 0.0300(8) Uani 1 1 d D
O1 O 0.5334(2) 0.3564(2) 0.14565(15) 0.0166(6) Uani 1 1 d .
O9W O 0.0387(3) -0.2499(4) 0.4091(2) 0.0361(8) Uani 1 1 d D
O11 O 0.6569(2) 0.1474(3) 0.12093(14) 0.0158(6) Uani 1 1 d .
O10W O 0.0581(3) -0.5154(3) 0.1262(2) 0.0404(9) Uani 1 1 d D
O8 O 0.0477(3) 0.1137(3) 0.40650(16) 0.0274(8) Uani 1 1 d .
O4W O 0.1873(5) 0.2160(4) -0.2712(2) 0.0662(13) Uani 1 1 d D
O6 O 0.2600(3) -0.1964(3) 0.21475(16) 0.0212(7) Uani 1 1 d .
O2 O 0.4969(3) 0.5180(3) 0.10875(15) 0.0189(6) Uani 1 1 d .
O4 O 0.3910(2) 0.1637(3) -0.11637(15) 0.0176(6) Uani 1 1 d .
O3 O 0.1749(2) 0.0571(3) -0.16882(15) 0.0219(7) Uani 1 1 d .
O14 O 0.5085(3) -0.0927(3) 0.34712(15) 0.0211(7) Uani 1 1 d .
O12 O 0.8828(2) 0.2278(3) 0.11380(16) 0.0262(8) Uani 1 1 d .
O16 O 0.9130(2) 0.5484(3) 0.63991(16) 0.0247(7) Uani 1 1 d .
O15 O 0.9505(3) 0.6156(3) 0.52447(16) 0.0247(7) Uani 1 1 d .
H2W1 H 0.653(2) 0.537(4) 0.7337(19) 0.030 Uiso 1 1 d D
H2W2 H 0.782(2) 0.538(4) 0.7188(16) 0.030 Uiso 1 1 d D
H6W1 H 0.971(3) 0.263(2) -0.0542(18) 0.030 Uiso 1 1 d D
H3W1 H 0.232(2) 0.567(4) 0.0833(19) 0.030 Uiso 1 1 d D
H5W1 H 0.6982(17) 0.487(2) 0.208(2) 0.030 Uiso 1 1 d D
H1W1 H 0.184(3) 0.481(3) -0.0386(15) 0.030 Uiso 1 1 d D
H4W1 H 0.190(4) 0.167(3) -0.2401(16) 0.030 Uiso 1 1 d D
H4W2 H 0.185(4) 0.183(3) -0.3183(7) 0.030 Uiso 1 1 d D
H9W1 H 0.002(4) -0.279(4) 0.4490(16) 0.030 Uiso 1 1 d D
H5W2 H 0.778(3) 0.6135(13) 0.227(3) 0.030 Uiso 1 1 d D
H7W1 H -0.082(3) -0.039(2) 0.427(2) 0.030 Uiso 1 1 d D
H9W2 H -0.003(4) -0.205(3) 0.394(2) 0.030 Uiso 1 1 d D
H8W2 H 0.7696(11) 1.150(4) 0.5489(18) 0.030 Uiso 1 1 d D
H7W2 H -0.111(3) -0.119(3) 0.4825(13) 0.030 Uiso 1 1 d D
H1W2 H 0.164(3) 0.424(4) -0.1169(10) 0.030 Uiso 1 1 d D
H3W2 H 0.361(3) 0.568(4) 0.068(2) 0.030 Uiso 1 1 d D
H6W2 H 0.897(3) 0.209(3) 0.0051(7) 0.030 Uiso 1 1 d D
H8W1 H 0.637(3) 1.105(4) 0.5722(13) 0.030 Uiso 1 1 d D
H102 H 0.037(3) -0.5922(15) 0.130(2) 0.030 Uiso 1 1 d D
H101 H -0.009(3) -0.505(3) 0.103(2) 0.030 Uiso 1 1 d D
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'
K K 0.2009 0.2494 '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
O20 Co2 O10 174.20(10) . .
O20 Co2 O19 105.39(9) . .
O10 Co2 O19 78.50(9) . .
O20 Co2 O7 89.79(9) . .
O10 Co2 O7 87.22(9) . .
O19 Co2 O7 161.59(10) . .
O20 Co2 O17 84.32(10) . .
O10 Co2 O17 91.41(10) . .
O19 Co2 O17 90.39(10) . .
O7 Co2 O17 101.63(10) . .
O20 Co2 O13 87.97(10) . .
O10 Co2 O13 96.84(10) . .
O19 Co2 O13 83.02(9) . .
O7 Co2 O13 87.25(10) . .
O17 Co2 O13 168.18(9) . .
O20 Co2 K1 50.29(7) . 2_666
O10 Co2 K1 130.62(7) . 2_666
O19 Co2 K1 127.97(7) . 2_666
O7 Co2 K1 55.29(8) . 2_666
O17 Co2 K1 123.91(7) . 2_666
O13 Co2 K1 55.34(6) . 2_666
O9 Co1 O19 170.13(11) . .
O9 Co1 O10 103.80(9) . .
O19 Co1 O10 78.15(9) . .
O9 Co1 O1 85.72(10) . .
O19 Co1 O1 84.57(10) . .
O10 Co1 O1 91.06(10) . .
O9 Co1 O11 93.88(9) . .
O19 Co1 O11 85.39(9) . .
O10 Co1 O11 161.46(10) . .
O1 Co1 O11 95.85(10) . .
O9 Co1 O5 88.03(10) . .
O19 Co1 O5 101.82(10) . .
O10 Co1 O5 83.46(9) . .
O1 Co1 O5 170.48(9) . .
O11 Co1 O5 91.73(10) . .
O9 Co1 K2 50.23(6) . .
O19 Co1 K2 125.49(6) . .
O10 Co1 K2 151.99(7) . .
O1 Co1 K2 78.06(7) . .
O11 Co1 K2 46.54(7) . .
O5 Co1 K2 103.31(7) . .
O9 Co1 K2 57.43(8) . 2_655
O19 Co1 K2 130.73(7) . 2_655
O10 Co1 K2 115.85(7) . 2_655
O1 Co1 K2 137.59(7) . 2_655
O11 Co1 K2 69.24(7) . 2_655
O5 Co1 K2 41.16(6) . 2_655
K2 Co1 K2 62.71(3) . 2_655
O14 K1 O20 124.36(8) 1_565 2_666
O14 K1 O18 75.95(9) 1_565 .
O20 K1 O18 80.12(8) 2_666 .
O14 K1 O7W 96.10(9) 1_565 1_665
O20 K1 O7W 125.32(10) 2_666 1_665
O18 K1 O7W 75.80(9) . 1_665
O14 K1 O7 168.87(8) 1_565 2_666
O20 K1 O7 62.88(8) 2_666 2_666
O18 K1 O7 98.41(8) . 2_666
O7W K1 O7 73.07(9) 1_665 2_666
O14 K1 O8W 84.38(9) 1_565 .
O20 K1 O8W 127.64(8) 2_666 .
O18 K1 O8W 152.14(9) . .
O7W K1 O8W 87.07(9) 1_665 .
O7 K1 O8W 97.35(9) 2_666 .
O14 K1 O13 128.28(8) 1_565 2_666
O20 K1 O13 62.69(7) 2_666 2_666
O18 K1 O13 142.53(9) . 2_666
O7W K1 O13 121.36(8) 1_665 2_666
O7 K1 O13 61.69(7) 2_666 2_666
O8W K1 O13 65.31(8) . 2_666
O14 K1 O8W 60.17(8) 1_565 2_676
O20 K1 O8W 79.72(8) 2_666 2_676
O18 K1 O8W 105.50(8) . 2_676
O7W K1 O8W 154.05(10) 1_665 2_676
O7 K1 O8W 130.96(8) 2_666 2_676
O8W K1 O8W 80.65(9) . 2_676
O13 K1 O8W 73.71(7) 2_666 2_676
O14 K1 Co2 153.53(6) 1_565 2_666
O20 K1 Co2 35.05(5) 2_666 2_666
O18 K1 Co2 106.53(7) . 2_666
O7W K1 Co2 110.15(8) 1_665 2_666
O7 K1 Co2 37.09(5) 2_666 2_666
O8W K1 Co2 99.90(7) . 2_666
O13 K1 Co2 38.24(6) 2_666 2_666
O8W K1 Co2 94.51(6) 2_676 2_666
O14 K1 C13 17.65(8) 1_565 1_565
O20 K1 C13 136.01(9) 2_666 1_565
O18 K1 C13 92.16(9) . 1_565
O7W K1 C13 93.53(10) 1_665 1_565
O7 K1 C13 160.16(9) 2_666 1_565
O8W K1 C13 66.78(9) . 1_565
O13 K1 C13 117.26(8) 2_666 1_565
O8W K1 C13 60.63(8) 2_676 1_565
Co2 K1 C13 152.60(7) 2_666 1_565
O14 K1 K4 37.48(6) 1_565 1_565
O20 K1 K4 104.89(6) 2_666 1_565
O18 K1 K4 38.47(6) . 1_565
O7W K1 K4 84.89(6) 1_665 1_565
O7 K1 K4 136.08(6) 2_666 1_565
O8W K1 K4 119.38(7) . 1_565
O13 K1 K4 153.70(5) 2_666 1_565
O8W K1 K4 81.45(6) 2_676 1_565
Co2 K1 K4 138.94(3) 2_666 1_565
C13 K1 K4 53.99(7) 1_565 1_565
O14 K1 K1 66.32(6) 1_565 2_676
O20 K1 K1 105.11(6) 2_666 2_676
O18 K1 K1 137.46(7) . 2_676
O7W K1 K1 125.67(9) 1_665 2_676
O7 K1 K1 121.91(6) 2_666 2_676
O8W K1 K1 42.46(6) . 2_676
O13 K1 K1 63.02(6) 2_666 2_676
O8W K1 K1 38.19(6) 2_676 2_676
Co2 K1 K1 99.29(3) 2_666 2_676
C13 K1 K1 54.37(6) 1_565 2_676
K4 K1 K1 101.87(3) 1_565 2_676
O5 K2 O4 77.71(8) 2_655 .
O5 K2 O11 138.02(9) 2_655 .
O4 K2 O11 130.14(7) . .
O5 K2 O3W 107.58(9) 2_655 2_665
O4 K2 O3W 78.65(9) . 2_665
O11 K2 O3W 108.49(9) . 2_665
O5 K2 O9 125.15(8) 2_655 .
O4 K2 O9 66.71(7) . .
O11 K2 O9 63.76(7) . .
O3W K2 O9 104.73(8) 2_665 .
O5 K2 O6W 78.94(8) 2_655 .
O4 K2 O6W 143.21(9) . .
O11 K2 O6W 85.63(8) . .
O3W K2 O6W 81.81(9) 2_665 .
O9 K2 O6W 149.30(8) . .
O5 K2 C5 21.76(8) 2_655 2_655
O4 K2 C5 85.70(8) . 2_655
O11 K2 C5 141.60(9) . 2_655
O3W K2 C5 89.70(10) 2_665 2_655
O9 K2 C5 144.92(8) . 2_655
O6W K2 C5 63.23(8) . 2_655
O5 K2 O9 57.04(7) 2_655 2_655
O4 K2 O9 113.01(8) . 2_655
O11 K2 O9 81.47(7) . 2_655
O3W K2 O9 155.01(7) 2_665 2_655
O9 K2 O9 100.22(6) . 2_655
O6W K2 O9 76.06(8) . 2_655
C5 K2 O9 70.10(9) 2_655 2_655
O5 K2 O6 40.49(7) 2_655 2_655
O4 K2 O6 80.80(7) . 2_655
O11 K2 O6 148.69(7) . 2_655
O3W K2 O6 68.66(8) 2_665 2_655
O9 K2 O6 147.48(7) . 2_655
O6W K2 O6 63.06(8) . 2_655
C5 K2 O6 21.08(8) 2_655 2_655
O9 K2 O6 90.76(7) 2_655 2_655
O5 K2 C11 135.17(9) 2_655 .
O4 K2 C11 144.82(8) . .
O11 K2 C11 18.83(8) . .
O3W K2 C11 97.55(10) 2_665 .
O9 K2 C11 80.92(8) . .
O6W K2 C11 68.44(9) . .
C5 K2 C11 129.44(9) 2_655 .
O9 K2 C11 85.09(8) 2_655 .
O6 K2 C11 130.83(8) 2_655 .
O5 K2 Co1 148.17(6) 2_655 .
O4 K2 Co1 96.86(5) . .
O11 K2 Co1 33.47(5) . .
O3W K2 Co1 101.87(6) 2_665 .
O9 K2 Co1 31.96(5) . .
O6W K2 Co1 117.61(6) . .
C5 K2 Co1 168.42(8) 2_655 .
O9 K2 Co1 98.60(5) 2_655 .
O6 K2 Co1 170.50(6) 2_655 .
C11 K2 Co1 49.22(6) . .
O5 K2 Co1 31.72(6) 2_655 2_655
O4 K2 Co1 85.12(6) . 2_655
O11 K2 Co1 110.66(6) . 2_655
O3W K2 Co1 139.09(7) 2_665 2_655
O9 K2 Co1 102.72(6) . 2_655
O6W K2 Co1 89.72(6) . 2_655
C5 K2 Co1 51.52(7) 2_655 2_655
O9 K2 Co1 31.30(4) 2_655 2_655
O6 K2 Co1 71.83(5) 2_655 2_655
C11 K2 Co1 116.36(7) . 2_655
Co1 K2 Co1 117.29(3) . 2_655
O6 K3 O10W 84.04(9) . .
O6 K3 O9W 100.07(10) . .
O10W K3 O9W 174.33(10) . .
O6 K3 O16 128.75(9) . 2_656
O10W K3 O16 97.20(11) . 2_656
O9W K3 O16 83.33(10) . 2_656
O6 K3 O5W 125.59(10) . 1_445
O10W K3 O5W 81.58(9) . 1_445
O9W K3 O5W 92.82(9) . 1_445
O16 K3 O5W 105.04(9) 2_656 1_445
O6 K3 O2W 83.89(8) . 2_656
O10W K3 O2W 61.84(9) . 2_656
O9W K3 O2W 122.25(9) . 2_656
O16 K3 O2W 53.90(7) 2_656 2_656
O5W K3 O2W 131.08(9) 1_445 2_656
O6 K3 K4 42.78(6) . .
O10W K3 K4 75.24(7) . .
O9W K3 K4 110.44(7) . .
O16 K3 K4 87.77(6) 2_656 .
O5W K3 K4 154.79(7) 1_445 .
O2W K3 K4 42.47(6) 2_656 .
O4 K4 O14 99.93(9) 2_655 .
O4 K4 O18 134.10(8) 2_655 1_545
O14 K4 O18 73.80(8) . 1_545
O4 K4 O2W 141.59(8) 2_655 2_656
O14 K4 O2W 115.28(9) . 2_656
O18 K4 O2W 73.64(8) 1_545 2_656
O4 K4 O2 75.66(8) 2_655 1_545
O14 K4 O2 170.36(8) . 1_545
O18 K4 O2 102.91(8) 1_545 1_545
O2W K4 O2 71.56(8) 2_656 1_545
O4 K4 O6 90.83(8) 2_655 .
O14 K4 O6 68.24(8) . .
O18 K4 O6 125.34(8) 1_545 .
O2W K4 O6 88.55(8) 2_656 .
O2 K4 O6 119.91(8) 1_545 .
O4 K4 O4W 73.06(9) 2_655 2_655
O14 K4 O4W 84.66(8) . 2_655
O18 K4 O4W 61.17(9) 1_545 2_655
O2W K4 O4W 122.91(9) 2_656 2_655
O2 K4 O4W 85.84(8) 1_545 2_655
O6 K4 O4W 145.75(9) . 2_655
O4 K4 O3W 69.22(8) 2_655 1_545
O14 K4 O3W 135.42(8) . 1_545
O18 K4 O3W 144.71(9) 1_545 1_545
O2W K4 O3W 74.84(8) 2_656 1_545
O2 K4 O3W 51.46(7) 1_545 1_545
O6 K4 O3W 68.85(7) . 1_545
O4W K4 O3W 128.16(8) 2_655 1_545
O4 K4 K2 40.60(5) 2_655 2_655
O14 K4 K2 100.96(7) . 2_655
O18 K4 K2 172.53(7) 1_545 2_655
O2W K4 K2 113.69(6) 2_656 2_655
O2 K4 K2 81.38(6) 1_545 2_655
O6 K4 K2 55.43(6) . 2_655
O4W K4 K2 113.58(7) 2_655 2_655
O3W K4 K2 42.48(6) 1_545 2_655
O4 K4 K3 125.70(6) 2_655 .
O14 K4 K3 81.33(6) . .
O18 K4 K3 98.79(6) 1_545 .
O2W K4 K3 51.17(6) 2_656 .
O2 K4 K3 108.24(6) 1_545 .
O6 K4 K3 38.82(6) . .
O4W K4 K3 158.27(7) 2_655 .
O3W K4 K3 72.83(5) 1_545 .
K2 K4 K3 85.47(3) 2_655 .
O4 K4 K1 122.25(6) 2_655 1_545
O14 K4 K1 35.99(6) . 1_545
O18 K4 K1 37.81(6) 1_545 1_545
O2W K4 K1 95.91(6) 2_656 1_545
O2 K4 K1 139.96(6) 1_545 1_545
O6 K4 K1 96.85(6) . 1_545
O4W K4 K1 69.06(6) 2_655 1_545
O3W K4 K1 162.78(5) 1_545 1_545
K2 K4 K1 136.70(3) 2_655 1_545
K3 K4 K1 90.03(2) . 1_545
O8 C7 O7 124.8(4) . .
O8 C7 C8 115.4(3) . .
O7 C7 C8 119.8(3) . .
N2 C8 C7 114.4(3) . .
N2 C6 C5 117.7(3) . .
C9 C10 N2 112.3(3) . .
O6 C5 O5 126.0(3) . .
O6 C5 C6 113.8(3) . .
O5 C5 C6 120.2(4) . .
O6 C5 K2 86.9(2) . 2_655
O5 C5 K2 51.49(17) . 2_655
C6 C5 K2 141.5(3) . 2_655
C10 C9 N1 113.2(3) . .
O2 C1 O1 124.8(4) . .
O2 C1 C2 115.5(4) . .
O1 C1 C2 119.6(4) . .
N1 C2 C1 116.7(3) . .
N3 C12 C11 118.1(3) . .
C20 C19 N3 111.9(3) . .
N3 C14 C13 115.9(3) . .
C19 C20 N4 111.9(3) . .
N1 C4 C3 119.5(3) . .
O4 C3 O3 126.4(3) . .
O4 C3 C4 121.7(3) . .
O3 C3 C4 111.9(3) . .
N4 C18 C17 117.0(3) . .
N4 C16 C15 120.1(3) . .
O18 C17 O17 124.8(4) . .
O18 C17 C18 113.1(3) . .
O17 C17 C18 122.0(4) . .
O14 C13 O13 125.0(4) . .
O14 C13 C14 113.7(3) . .
O13 C13 C14 121.3(4) . .
O14 C13 K1 40.38(18) . 1_545
O13 C13 K1 111.3(2) . 1_545
C14 C13 K1 113.8(2) . 1_545
O12 C11 O11 125.2(4) . .
O12 C11 C12 111.7(3) . .
O11 C11 C12 123.1(3) . .
O12 C11 K2 82.6(2) . .
O11 C11 K2 45.16(18) . .
C12 C11 K2 158.4(2) . .
O15 C15 O16 126.8(4) . .
O15 C15 C16 120.8(4) . .
O16 C15 C16 112.3(4) . .
O10 N2 C6 112.8(3) . .
O10 N2 C8 108.0(3) . .
C6 N2 C8 108.7(3) . .
O10 N2 C10 109.5(3) . .
C6 N2 C10 108.7(3) . .
C8 N2 C10 109.1(3) . .
O9 N1 C2 111.6(3) . .
O9 N1 C4 107.6(3) . .
C2 N1 C4 110.5(3) . .
O9 N1 C9 112.1(3) . .
C2 N1 C9 107.5(3) . .
C4 N1 C9 107.6(2) . .
O19 N3 C14 112.1(3) . .
O19 N3 C12 106.6(3) . .
C14 N3 C12 110.4(3) . .
O19 N3 C19 110.5(2) . .
C14 N3 C19 108.5(3) . .
C12 N3 C19 108.7(3) . .
O20 N4 C18 109.8(3) . .
O20 N4 C16 103.5(3) . .
C18 N4 C16 111.5(3) . .
O20 N4 C20 112.2(3) . .
C18 N4 C20 108.8(3) . .
C16 N4 C20 111.1(3) . .
N2 O10 Co2 124.4(2) . .
N2 O10 Co1 119.24(18) . .
Co2 O10 Co1 101.71(9) . .
N3 O19 Co2 118.16(19) . .
N3 O19 Co1 122.29(19) . .
Co2 O19 Co1 101.34(9) . .
K4 O2W K3 86.36(9) 2_656 2_656
N4 O20 Co2 119.1(2) . .
N4 O20 K1 144.0(2) . 2_666
Co2 O20 K1 94.66(9) . 2_666
K2 O3W K4 83.63(8) 2_665 1_565
C17 O17 Co2 131.4(3) . .
C17 O18 K1 128.2(2) . .
C17 O18 K4 126.5(2) . 1_565
K1 O18 K4 103.72(9) . 1_565
C7 O7 Co2 130.7(2) . .
C7 O7 K1 129.7(2) . 2_666
Co2 O7 K1 87.62(9) . 2_666
C13 O13 Co2 133.4(2) . .
C13 O13 K1 129.8(2) . 2_666
Co2 O13 K1 86.42(8) . 2_666
N1 O9 Co1 117.22(19) . .
N1 O9 K2 116.39(19) . .
Co1 O9 K2 97.81(8) . .
N1 O9 K2 142.73(19) . 2_655
Co1 O9 K2 91.27(9) . 2_655
K2 O9 K2 79.78(6) . 2_655
C5 O5 Co1 134.7(2) . .
C5 O5 K2 106.7(2) . 2_655
Co1 O5 K2 107.13(10) . 2_655
K1 O8W K1 99.35(9) . 2_676
C1 O1 Co1 130.7(3) . .
C11 O11 Co1 127.0(2) . .
C11 O11 K2 116.0(2) . .
Co1 O11 K2 99.99(10) . .
C5 O6 K3 139.5(2) . .
C5 O6 K4 118.0(2) . .
K3 O6 K4 98.40(10) . .
C5 O6 K2 72.0(2) . 2_655
K3 O6 K2 135.26(10) . 2_655
K4 O6 K2 80.35(6) . 2_655
C1 O2 K4 136.3(3) . 1_565
C3 O4 K2 133.0(3) . .
C3 O4 K4 128.1(3) . 2_655
K2 O4 K4 98.36(8) . 2_655
C13 O14 K1 122.0(2) . 1_545
C13 O14 K4 126.2(2) . .
K1 O14 K4 106.53(10) 1_545 .
C15 O16 K3 136.5(3) . 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co2 O20 1.987(2) .
Co2 O10 2.056(2) .
Co2 O19 2.067(2) .
Co2 O7 2.081(2) .
Co2 O17 2.088(3) .
Co2 O13 2.138(3) .
Co2 K1 3.4479(10) 2_666
Co1 O9 2.010(2) .
Co1 O19 2.070(2) .
Co1 O10 2.070(2) .
Co1 O1 2.097(3) .
Co1 O11 2.107(2) .
Co1 O5 2.127(3) .
Co1 K2 3.7617(10) .
Co1 K2 3.8671(11) 2_655
K1 O14 2.660(3) 1_565
K1 O20 2.661(3) 2_666
K1 O18 2.739(3) .
K1 O7W 2.805(3) 1_665
K1 O7 2.837(3) 2_666
K1 O8W 2.841(3) .
K1 O13 2.841(2) 2_666
K1 O8W 3.101(3) 2_676
K1 Co2 3.4479(10) 2_666
K1 C13 3.483(4) 1_565
K1 K4 4.3399(12) 1_565
K1 K1 4.5332(18) 2_676
K2 O5 2.663(2) 2_655
K2 O4 2.693(3) .
K2 O11 2.773(3) .
K2 O3W 2.783(3) 2_665
K2 O9 2.919(2) .
K2 O6W 2.928(3) .
K2 C5 3.259(4) 2_655
K2 O9 3.260(3) 2_655
K2 O6 3.421(3) 2_655
K2 C11 3.514(4) .
K2 Co1 3.8671(11) 2_655
K3 O6 2.674(3) .
K3 O10W 2.713(4) .
K3 O9W 2.717(3) .
K3 O16 2.786(3) 2_656
K3 O5W 2.827(3) 1_445
K3 O2W 3.294(3) 2_656
K3 K4 4.2200(13) .
K4 O4 2.718(3) 2_655
K4 O14 2.755(3) .
K4 O18 2.779(3) 1_545
K4 O2W 2.855(3) 2_656
K4 O2 2.869(3) 1_545
K4 O6 2.897(3) .
K4 O4W 3.326(5) 2_655
K4 O3W 3.329(3) 1_545
K4 K2 4.0952(13) 2_655
K4 K1 4.3399(12) 1_545
C7 O8 1.242(4) .
C7 O7 1.259(4) .
C7 C8 1.541(5) .
C8 N2 1.512(4) .
C6 N2 1.503(5) .
C6 C5 1.535(5) .
C10 C9 1.507(5) .
C10 N2 1.528(4) .
C5 O6 1.232(5) .
C5 O5 1.262(4) .
C5 K2 3.259(4) 2_655
C9 N1 1.538(4) .
C1 O2 1.240(5) .
C1 O1 1.264(5) .
C1 C2 1.544(5) .
C2 N1 1.497(5) .
C12 N3 1.515(4) .
C12 C11 1.519(5) .
C19 C20 1.510(5) .
C19 N3 1.527(4) .
C14 N3 1.494(5) .
C14 C13 1.533(5) .
C20 N4 1.529(4) .
C4 N1 1.507(4) .
C4 C3 1.534(5) .
C3 O4 1.250(4) .
C3 O3 1.263(4) .
C18 N4 1.502(5) .
C18 C17 1.541(5) .
C16 N4 1.511(5) .
C16 C15 1.520(5) .
C17 O18 1.235(5) .
C17 O17 1.271(4) .
C13 O14 1.245(5) .
C13 O13 1.266(4) .
C13 K1 3.483(4) 1_545
C11 O12 1.249(4) .
C11 O11 1.262(4) .
C15 O15 1.237(5) .
C15 O16 1.270(5) .
N2 O10 1.403(3) .
N1 O9 1.405(4) .
N3 O19 1.405(3) .
N4 O20 1.405(4) .
O5W K3 2.827(3) 1_665
O2W K4 2.855(3) 2_656
O2W K3 3.294(3) 2_656
O20 K1 2.661(3) 2_666
O3W K2 2.783(3) 2_665
O3W K4 3.329(3) 1_565
O18 K4 2.779(3) 1_565
O7 K1 2.837(3) 2_666
O13 K1 2.841(2) 2_666
O9 K2 3.260(3) 2_655
O7W K1 2.805(3) 1_445
O5 K2 2.663(2) 2_655
O8W K1 3.101(3) 2_676
O4W K4 3.326(5) 2_655
O6 K2 3.421(3) 2_655
O2 K4 2.869(3) 1_565
O4 K4 2.718(3) 2_655
O14 K1 2.660(3) 1_545
O16 K3 2.786(3) 2_656
