#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/80/4318025.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_4318025
loop_
_publ_author_name
'Paul V. Bernhardt'
'Elizabeth J. Hayes'
_publ_section_title
;
 Crown Ether Appended Cyclam Receptors for Cationic Guests
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2892
_journal_page_last               2902
_journal_paper_doi               10.1021/ic011232h
_journal_volume                  41
_journal_year                    2002
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C29 H54 Cl3 Co1 N6018'
_chemical_formula_structural     'C29 H54 N6018 CO CL3'
_chemical_formula_sum            'C29 H60 Cl3 Co N6 Na O21.5'
_chemical_formula_weight         1025.1
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_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     Patterson
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/cifdics/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.1
_audit_creation_date             2001-10-04T15:38:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                104.520(10)
_cell_angle_beta                 97.42(2)
_cell_angle_gamma                106.05(2)
_cell_formula_units_Z            2
_cell_length_a                   10.755(5)
_cell_length_b                   10.948(2)
_cell_length_c                   20.690(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      10
_cell_measurement_wavelength     0.71073
_cell_volume                     2214.3(12)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_orient_matrix_type
;
    x-axis points to radiation source
    the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      0.49392E-1
_diffrn_orient_matrix_UB_12      0.17027E-1
_diffrn_orient_matrix_UB_13      0.47457E-1
_diffrn_orient_matrix_UB_21      -0.85858E-1
_diffrn_orient_matrix_UB_22      -0.26978E-1
_diffrn_orient_matrix_UB_23      0.14745E-1
_diffrn_orient_matrix_UB_31      -0.179E-3
_diffrn_orient_matrix_UB_32      -0.94431E-1
_diffrn_orient_matrix_UB_33      -0.11864E-1
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1078
_diffrn_reflns_av_unetI/netI     0.2841
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            8214
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         1.98
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        8
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.9347
_exptl_absorpt_correction_T_min  0.6224
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
          Number of psi-scan sets used was   4
          Theta correction was applied.
          Averaged transmission function was used.
          No Fourier smoothing was applied.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1074
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         7759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.3031
_refine_ls_R_factor_gt           0.0978
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1529P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2371
_refine_ls_wR_factor_ref         0.3388
_reflns_number_gt                2372
_reflns_number_total             7759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic011232h_5.cif
_cod_data_source_block           eh36172
_cod_original_formula_sum        'C29 H60 Cl3 Co N6 Na O21.50'
_cod_database_code               4318025
_exptl_absorpt_factor_mur        0.064
_exptl_absorpt_correction_t_ave  0.7844
_diffrn_standards_decay_corr_max 1.082
_diffrn_standards_decay_corr_min 0.878
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.16685(15) 0.16515(16) 0.47174(9) 0.0328(5) Uani 1 1 d . . .
N1 N 0.2671(8) 0.0856(10) 0.4139(5) 0.043(3) Uani 1 1 d . . .
H1 H 0.2093 0.0046 0.3883 0.051 Uiso 1 1 calc R . .
N2 N 0.2299(9) 0.0860(9) 0.5393(5) 0.037(3) Uani 1 1 d . . .
H2 H 0.1578 0.0348 0.5499 0.045 Uiso 1 1 calc R . .
N3 N 0.0668(9) 0.2367(10) 0.5346(5) 0.042(3) Uani 1 1 d . . .
H3 H 0.014 0.1688 0.5464 0.05 Uiso 1 1 calc R . .
N4 N 0.0987(9) 0.2517(10) 0.4102(5) 0.041(3) Uani 1 1 d . . .
H4 H 0.023 0.1883 0.3836 0.05 Uiso 1 1 calc R . .
N5 N 0.3159(8) 0.3231(9) 0.5258(5) 0.039(3) Uani 1 1 d . . .
H5C H 0.3941 0.3138 0.5188 0.047 Uiso 1 1 calc R . .
H5D H 0.3087 0.3974 0.5167 0.047 Uiso 1 1 calc R . .
N6 N 0.0944(10) 0.0621(10) 0.2925(5) 0.046(3) Uani 1 1 d . . .
H6A H 0.0298 0.0868 0.2726 0.055 Uiso 1 1 d R . .
O1 O -0.3507(9) -0.5078(9) 0.1765(5) 0.061(3) Uani 1 1 d . . .
O2 O -0.5325(12) -0.7331(12) 0.0846(6) 0.101(4) Uani 1 1 d . . .
O3 O -0.7508(15) -0.7064(15) 0.0123(8) 0.127(5) Uiso 1 1 d . . .
O4 O -0.770(2) -0.455(2) 0.0057(10) 0.173(7) Uiso 1 1 d . . .
O5 O -0.5968(11) -0.2591(13) 0.1096(7) 0.085(4) Uani 1 1 d . . .
O6 O -0.3801(9) -0.2792(9) 0.1915(5) 0.065(3) Uani 1 1 d . . .
O7 O 0.0208(7) 0.0084(7) 0.4282(4) 0.035(2) Uani 1 1 d . . .
H7 H -0.0436 0.0145 0.4444 0.053 Uiso 1 1 calc R . .
O8 O -0.5 -0.5 0 0.124(8) Uani 1 2 d S . .
H8A H -0.4052 -0.4657 0.0083 0.186 Uiso 0.5 1 d PR . .
H8B H -0.5302 -0.5902 -0.0294 0.186 Uiso 0.5 1 d PR . .
O9 O -0.7203(12) -0.5272(13) 0.1696(6) 0.108(4) Uani 1 1 d . . .
H9A H -0.6758 -0.4996 0.2166 0.162 Uiso 1 1 d R . .
H9B H -0.771 -0.6201 0.1559 0.162 Uiso 1 1 d R . .
O10 O 0.3833(10) 0.5990(9) 0.5129(5) 0.074(3) Uani 1 1 d . . .
H10D H 0.3127 0.5562 0.4431 0.11 Uiso 1 1 d R . .
H10C H 0.3414 0.6372 0.5313 0.11 Uiso 1 1 d R . .
C1 C 0.3685(11) 0.0550(12) 0.4571(7) 0.043(3) Uani 1 1 d . . .
H1A H 0.4416 0.1355 0.4814 0.052 Uiso 1 1 calc R . .
H1B H 0.4027 -0.0081 0.4291 0.052 Uiso 1 1 calc R . .
C2 C 0.3016(12) -0.0034(13) 0.5065(7) 0.045(3) Uani 1 1 d . . .
H2A H 0.3667 -0.0112 0.541 0.054 Uiso 1 1 calc R . .
H2B H 0.2396 -0.0917 0.4827 0.054 Uiso 1 1 calc R . .
C3 C 0.3080(12) 0.1914(12) 0.6023(7) 0.052(4) Uani 1 1 d . . .
H3A H 0.3997 0.1938 0.6087 0.062 Uiso 1 1 calc R . .
H3B H 0.2742 0.1734 0.6413 0.062 Uiso 1 1 calc R . .
C4 C 0.2990(11) 0.3241(12) 0.5966(7) 0.044(3) Uani 1 1 d . . .
C5 C 0.1624(12) 0.3364(13) 0.5985(7) 0.044(3) Uani 1 1 d . . .
H5A H 0.1638 0.4261 0.6 0.053 Uiso 1 1 calc R . .
H5B H 0.1348 0.3182 0.6389 0.053 Uiso 1 1 calc R . .
C6 C -0.0188(11) 0.2992(12) 0.4997(7) 0.043(3) Uani 1 1 d . . .
H6A H -0.0345 0.37 0.5331 0.052 Uiso 1 1 calc R . .
H6B H -0.1036 0.2331 0.4755 0.052 Uiso 1 1 calc R . .
C7 C 0.0529(13) 0.3545(13) 0.4501(7) 0.050(4) Uani 1 1 d . . .
H7A H -0.0061 0.3793 0.4201 0.06 Uiso 1 1 calc R . .
H7B H 0.1278 0.4333 0.4747 0.06 Uiso 1 1 calc R . .
C8 C 0.1774(14) 0.2911(13) 0.3604(7) 0.055(4) Uani 1 1 d . . .
H8A H 0.1263 0.3224 0.33 0.067 Uiso 1 1 calc R . .
H8B H 0.2571 0.3645 0.385 0.067 Uiso 1 1 calc R . .
C9 C 0.2153(11) 0.1808(12) 0.3191(6) 0.037(3) Uani 1 1 d . . .
C10 C 0.3215(11) 0.1479(13) 0.3636(6) 0.046(3) Uani 1 1 d . . .
H10A H 0.3566 0.0879 0.3341 0.056 Uiso 1 1 calc R . .
H10B H 0.394 0.2293 0.3875 0.056 Uiso 1 1 calc R . .
C11 C 0.4042(13) 0.4381(13) 0.6534(7) 0.056(4) Uani 1 1 d . . .
H11A H 0.3982 0.522 0.6495 0.084 Uiso 1 1 calc R . .
H11B H 0.4906 0.4335 0.6489 0.084 Uiso 1 1 calc R . .
H11C H 0.3894 0.4302 0.6971 0.084 Uiso 1 1 calc R . .
C12 C 0.2800(14) 0.2274(15) 0.2632(7) 0.070(5) Uani 1 1 d . . .
H12A H 0.3047 0.1568 0.2358 0.104 Uiso 1 1 calc R . .
H12B H 0.3574 0.3039 0.2843 0.104 Uiso 1 1 calc R . .
H12C H 0.218 0.2505 0.2347 0.104 Uiso 1 1 calc R . .
C13 C 0.1072(13) -0.0525(15) 0.2425(8) 0.064(4) Uani 1 1 d . . .
H13A H 0.1846 -0.073 0.2599 0.077 Uiso 1 1 calc R . .
H13B H 0.1183 -0.0315 0.2003 0.077 Uiso 1 1 calc R . .
C14 C -0.0166(15) -0.1728(15) 0.2286(8) 0.063(4) Uani 1 1 d . . .
C15 C -0.0022(14) -0.2954(16) 0.2205(7) 0.059(4) Uani 1 1 d . . .
H15 H 0.0826 -0.3019 0.2269 0.071 Uiso 1 1 calc R . .
C16 C -0.1111(15) -0.4112(16) 0.2029(8) 0.065(4) Uani 1 1 d . . .
H16 H -0.0997 -0.4944 0.1959 0.078 Uiso 1 1 calc R . .
C17 C -0.2353(14) -0.3993(14) 0.1961(6) 0.051(4) Uani 1 1 d . . .
C18 C -0.2527(13) -0.2779(14) 0.2029(7) 0.046(3) Uani 1 1 d . . .
C19 C -0.1437(14) -0.1646(14) 0.2197(6) 0.053(4) Uani 1 1 d . . .
H19 H -0.1558 -0.0821 0.225 0.064 Uiso 1 1 calc R . .
C20 C -0.3361(16) -0.6371(16) 0.1681(8) 0.074(5) Uani 1 1 d . . .
H20A H -0.2908 -0.6409 0.2109 0.089 Uiso 1 1 calc R . .
H20B H -0.2843 -0.6548 0.1339 0.089 Uiso 1 1 calc R . .
C21 C -0.4664(17) -0.7346(16) 0.1468(9) 0.085(6) Uani 1 1 d . . .
H21A H -0.459 -0.8225 0.1424 0.102 Uiso 1 1 calc R . .
H21B H -0.5172 -0.7161 0.1814 0.102 Uiso 1 1 calc R . .
C22 C -0.661(3) -0.839(3) 0.0561(14) 0.152(9) Uiso 1 1 d . . .
H22A H -0.6463 -0.9247 0.045 0.182 Uiso 1 1 calc R . .
H22B H -0.714 -0.837 0.0907 0.182 Uiso 1 1 calc R . .
C23 C -0.731(3) -0.828(3) -0.0013(15) 0.162(10) Uiso 1 1 d . . .
H23B H -0.8157 -0.8985 -0.0165 0.194 Uiso 1 1 calc R . .
H23A H -0.6825 -0.838 -0.0376 0.194 Uiso 1 1 calc R . .
C24 C -0.855(2) -0.698(2) -0.0323(13) 0.134(8) Uiso 1 1 d . . .
H24A H -0.8454 -0.727 -0.0791 0.161 Uiso 1 1 calc R . .
H24B H -0.939 -0.7543 -0.0282 0.161 Uiso 1 1 calc R . .
C25 C -0.853(3) -0.568(3) -0.0157(14) 0.151(10) Uiso 1 1 d . . .
H25A H -0.9044 -0.5649 -0.0569 0.182 Uiso 1 1 calc R . .
H25B H -0.9097 -0.5649 0.017 0.182 Uiso 1 1 calc R . .
C26 C -0.764(3) -0.327(3) 0.0198(15) 0.146(9) Uiso 1 1 d . . .
H26B H -0.7043 -0.2851 -0.0055 0.175 Uiso 1 1 calc R . .
H26A H -0.8509 -0.3231 0.0038 0.175 Uiso 1 1 calc R . .
C27 C -0.723(2) -0.259(2) 0.0853(11) 0.114(7) Uani 1 1 d . . .
H27A H -0.7832 -0.2988 0.111 0.137 Uiso 1 1 calc R . .
H27B H -0.7224 -0.1683 0.0916 0.137 Uiso 1 1 calc R . .
C28 C -0.5469(16) -0.1791(19) 0.1766(11) 0.094(6) Uani 1 1 d . . .
H28A H -0.5907 -0.2228 0.2067 0.113 Uiso 1 1 calc R . .
H28B H -0.5649 -0.0954 0.182 0.113 Uiso 1 1 calc R . .
C29 C -0.4022(14) -0.1525(16) 0.1958(9) 0.078(5) Uani 1 1 d . . .
H29B H -0.3578 -0.1115 0.1649 0.093 Uiso 1 1 calc R . .
H29A H -0.3673 -0.0923 0.2419 0.093 Uiso 1 1 calc R . .
Na1 Na -0.5655(7) -0.4946(7) 0.1037(3) 0.097(2) Uani 1 1 d . . .
Cl1 Cl 0.2643(4) 0.6939(4) 0.3559(2) 0.0632(11) Uani 1 1 d . . .
O11 O 0.3651(12) 0.7265(12) 0.4169(6) 0.099(4) Uani 1 1 d . A .
O21 O 0.2390(19) 0.571(2) 0.3098(10) 0.093(7) Uiso 0.68(3) 1 d P A 1
O31 O 0.3215(18) 0.788(2) 0.3228(10) 0.101(8) Uiso 0.68(3) 1 d P A 1
O41 O 0.154(3) 0.709(3) 0.3767(13) 0.135(9) Uiso 0.68(3) 1 d P A 1
O21B O 0.179(3) 0.778(3) 0.3630(14) 0.045(10) Uiso 0.32(3) 1 d P A 2
O31B O 0.312(7) 0.670(8) 0.302(4) 0.18(3) Uiso 0.32(3) 1 d P A 2
O41B O 0.165(4) 0.577(5) 0.352(2) 0.111(19) Uiso 0.32(3) 1 d P A 2
Cl2 Cl 0.2960(4) 0.8134(4) 0.6626(2) 0.0630(11) Uani 1 1 d . . .
O12 O 0.3836(13) 0.8463(15) 0.7245(6) 0.121(5) Uani 1 1 d . B .
O22 O 0.354(2) 0.811(3) 0.6048(14) 0.104(9) Uiso 0.62(3) 1 d P B 1
O32 O 0.2065(18) 0.887(2) 0.6597(11) 0.062(6) Uiso 0.62(3) 1 d P B 1
O42 O 0.225(2) 0.674(2) 0.6504(13) 0.093(8) Uiso 0.62(3) 1 d P B 1
O22B O 0.187(3) 0.855(3) 0.6770(18) 0.063(10) Uiso 0.38(3) 1 d P B 2
O32B O 0.389(3) 0.907(4) 0.6372(19) 0.091(14) Uiso 0.38(3) 1 d P B 2
O42B O 0.262(3) 0.685(3) 0.6127(19) 0.076(12) Uiso 0.38(3) 1 d P B 2
Cl3 Cl 0.0643(5) 0.8159(5) 0.8630(3) 0.0912(15) Uani 1 1 d . . .
O13 O 0.190(2) 0.8584(19) 0.9022(10) 0.173(7) Uiso 1 1 d . C .
O33 O 0.087(3) 0.818(3) 0.7975(16) 0.153(14) Uiso 0.62(3) 1 d P C 1
O23 O 0.004(2) 0.686(3) 0.8648(13) 0.115(11) Uiso 0.62(3) 1 d P C 1
O43 O -0.017(2) 0.898(2) 0.8885(14) 0.109(9) Uiso 0.62(3) 1 d P C 1
O23B O 0.014(5) 0.703(6) 0.795(3) 0.16(2) Uiso 0.38(3) 1 d P C 2
O33B O 0.033(4) 0.933(4) 0.857(2) 0.117(17) Uiso 0.38(3) 1 d P C 2
O43B O -0.032(9) 0.786(9) 0.909(5) 0.29(4) Uiso 0.38(3) 1 d P C 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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
-2 -2 13
0 -5 1
1 -5 -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
O7 Co1 N1 87.1(4) . . ?
O7 Co1 N3 91.9(4) . . ?
N1 Co1 N3 175.5(4) . . ?
O7 Co1 N4 89.1(4) . . ?
N1 Co1 N4 97.4(4) . . ?
N3 Co1 N4 86.9(4) . . ?
O7 Co1 N5 174.0(4) . . ?
N1 Co1 N5 96.0(4) . . ?
N3 Co1 N5 84.7(4) . . ?
N4 Co1 N5 95.6(4) . . ?
O7 Co1 N2 91.9(4) . . ?
N1 Co1 N2 87.1(4) . . ?
N3 Co1 N2 88.6(4) . . ?
N4 Co1 N2 175.4(5) . . ?
N5 Co1 N2 83.1(4) . . ?
C10 N1 C1 112.4(9) . . ?
C10 N1 Co1 120.3(8) . . ?
C1 N1 Co1 108.4(8) . . ?
C3 N2 C2 114.9(9) . . ?
C3 N2 Co1 110.1(7) . . ?
C2 N2 Co1 107.9(7) . . ?
C6 N3 C5 111.8(9) . . ?
C6 N3 Co1 109.2(8) . . ?
C5 N3 Co1 109.1(7) . . ?
C7 N4 C8 115.7(9) . . ?
C7 N4 Co1 108.2(8) . . ?
C8 N4 Co1 118.6(8) . . ?
C4 N5 Co1 100.4(7) . . ?
C13 N6 C9 115.8(10) . . ?
C17 O1 C20 117.1(11) . . ?
C17 O1 Na1 119.3(8) . . ?
C20 O1 Na1 117.6(8) . . ?
C21 O2 C22 114.4(15) . . ?
C21 O2 Na1 107.5(10) . . ?
C22 O2 Na1 109.9(13) . . ?
C23 O3 C24 116(2) . . ?
C23 O3 Na1 118.9(16) . . ?
C24 O3 Na1 123.9(14) . . ?
C25 O4 C26 141(3) . . ?
C25 O4 Na1 101.1(19) . . ?
C26 O4 Na1 111.8(18) . . ?
C27 O5 C28 111.7(15) . . ?
C27 O5 Na1 117.1(12) . . ?
C28 O5 Na1 107.0(10) . . ?
C18 O6 C29 117.2(11) . . ?
C18 O6 Na1 119.1(8) . . ?
C29 O6 Na1 115.9(8) . . ?
Na1 O8 Na1 180.0(4) 2_445 . ?
N1 C1 C2 106.7(9) . . ?
C1 C2 N2 108.4(10) . . ?
N2 C3 C4 108.9(10) . . ?
N5 C4 C3 104.9(10) . . ?
N5 C4 C5 104.5(10) . . ?
C3 C4 C5 113.0(10) . . ?
N5 C4 C11 114.1(10) . . ?
C3 C4 C11 109.7(11) . . ?
C5 C4 C11 110.5(11) . . ?
C4 C5 N3 108.1(10) . . ?
N3 C6 C7 107.7(10) . . ?
N4 C7 C6 108.2(10) . . ?
C9 C8 N4 113.2(10) . . ?
C8 C9 N6 107.5(10) . . ?
C8 C9 C12 108.5(11) . . ?
N6 C9 C12 114.4(10) . . ?
C8 C9 C10 110.8(10) . . ?
N6 C9 C10 109.2(9) . . ?
C12 C9 C10 106.4(10) . . ?
N1 C10 C9 112.0(9) . . ?
N6 C13 C14 109.6(12) . . ?
C15 C14 C19 118.3(14) . . ?
C15 C14 C13 118.6(14) . . ?
C19 C14 C13 123.0(15) . . ?
C14 C15 C16 121.9(14) . . ?
C17 C16 C15 118.3(15) . . ?
C18 C17 C16 120.9(13) . . ?
C18 C17 O1 115.6(13) . . ?
C16 C17 O1 123.3(14) . . ?
O6 C18 C17 115.8(12) . . ?
O6 C18 C19 124.4(13) . . ?
C17 C18 C19 119.8(13) . . ?
C18 C19 C14 120.7(14) . . ?
O1 C20 C21 108.0(14) . . ?
O2 C21 C20 111.2(13) . . ?
C23 C22 O2 114(2) . . ?
C22 C23 O3 110(3) . . ?
C25 C24 O3 108(2) . . ?
O4 C25 C24 139(3) . . ?
C27 C26 O4 114(3) . . ?
C26 C27 O5 111(2) . . ?
O5 C28 C29 110.7(15) . . ?
O6 C29 C28 107.8(13) . . ?
O9 Na1 O8 153.5(5) . . ?
O9 Na1 O1 104.1(4) . . ?
O8 Na1 O1 100.1(3) . . ?
O9 Na1 O5 88.4(5) . . ?
O8 Na1 O5 88.9(3) . . ?
O1 Na1 O5 120.3(4) . . ?
O9 Na1 O2 96.1(5) . . ?
O8 Na1 O2 85.5(4) . . ?
O1 Na1 O2 62.1(4) . . ?
O5 Na1 O2 174.2(5) . . ?
O9 Na1 O6 99.4(5) . . ?
O8 Na1 O6 102.7(3) . . ?
O1 Na1 O6 57.4(3) . . ?
O5 Na1 O6 63.0(4) . . ?
O2 Na1 O6 119.5(4) . . ?
O9 Na1 O3 81.8(5) . . ?
O8 Na1 O3 75.7(4) . . ?
O1 Na1 O3 123.8(5) . . ?
O5 Na1 O3 115.6(5) . . ?
O2 Na1 O3 61.7(5) . . ?
O6 Na1 O3 178.0(5) . . ?
O9 Na1 O4 87.0(5) . . ?
O8 Na1 O4 69.7(4) . . ?
O1 Na1 O4 168.5(5) . . ?
O5 Na1 O4 55.9(5) . . ?
O2 Na1 O4 120.5(6) . . ?
O6 Na1 O4 118.4(6) . . ?
O3 Na1 O4 60.1(6) . . ?
O31B Cl1 O41 142(3) . . ?
O31B Cl1 O21 54(3) . . ?
O41 Cl1 O21 111.6(14) . . ?
O31B Cl1 O41B 107(4) . . ?
O41 Cl1 O41B 63(2) . . ?
O21 Cl1 O41B 53.7(19) . . ?
O31B Cl1 O31 54(3) . . ?
O41 Cl1 O31 113.8(15) . . ?
O21 Cl1 O31 105.6(11) . . ?
O41B Cl1 O31 148(2) . . ?
O31B Cl1 O11 111(3) . . ?
O41 Cl1 O11 106.9(13) . . ?
O21 Cl1 O11 115.6(10) . . ?
O41B Cl1 O11 108(2) . . ?
O31 Cl1 O11 103.2(10) . . ?
O31B Cl1 O21B 120(3) . . ?
O41 Cl1 O21B 35.5(13) . . ?
O21 Cl1 O21B 128.2(13) . . ?
O41B Cl1 O21B 95(2) . . ?
O31 Cl1 O21B 78.5(14) . . ?
O11 Cl1 O21B 113.3(12) . . ?
O12 Cl2 O22B 107.1(15) . . ?
O12 Cl2 O22 115.6(12) . . ?
O22B Cl2 O22 128.9(18) . . ?
O12 Cl2 O32 116.9(10) . . ?
O22B Cl2 O32 23.7(14) . . ?
O22 Cl2 O32 107.4(13) . . ?
O12 Cl2 O42B 121.5(14) . . ?
O22B Cl2 O42B 114.5(17) . . ?
O22 Cl2 O42B 64.5(15) . . ?
O32 Cl2 O42B 117.9(14) . . ?
O12 Cl2 O42 102.8(12) . . ?
O22B Cl2 O42 94.1(16) . . ?
O22 Cl2 O42 102.2(13) . . ?
O32 Cl2 O42 111.0(11) . . ?
O42B Cl2 O42 37.8(12) . . ?
O12 Cl2 O32B 93.2(16) . . ?
O22B Cl2 O32B 112.3(19) . . ?
O22 Cl2 O32B 41.8(13) . . ?
O32 Cl2 O32B 89.6(15) . . ?
O42B Cl2 O32B 106.3(18) . . ?
O42 Cl2 O32B 143.6(16) . . ?
O13 Cl3 O23 106.7(13) . . ?
O13 Cl3 O33 102.8(15) . . ?
O23 Cl3 O33 111.8(17) . . ?
O13 Cl3 O33B 107.3(18) . . ?
O23 Cl3 O33B 141(2) . . ?
O33 Cl3 O33B 79(2) . . ?
O13 Cl3 O43 113.7(13) . . ?
O23 Cl3 O43 107.9(15) . . ?
O33 Cl3 O43 113.7(16) . . ?
O33B Cl3 O43 39.3(16) . . ?
O13 Cl3 O43B 108(3) . . ?
O23 Cl3 O43B 58(3) . . ?
O33 Cl3 O43B 149(4) . . ?
O33B Cl3 O43B 93(4) . . ?
O43 Cl3 O43B 54(3) . . ?
O13 Cl3 O23B 124.7(19) . . ?
O23 Cl3 O23B 62(2) . . ?
O33 Cl3 O23B 51.1(18) . . ?
O33B Cl3 O23B 111(2) . . ?
O43 Cl3 O23B 121(2) . . ?
O43B Cl3 O23B 108(4) . . ?
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
Co1 O7 1.896(7) . ?
Co1 N1 1.919(11) . ?
Co1 N3 1.944(10) . ?
Co1 N4 1.951(9) . ?
Co1 N5 1.961(9) . ?
Co1 N2 1.963(9) . ?
N1 C10 1.479(14) . ?
N1 C1 1.484(14) . ?
N2 C3 1.470(15) . ?
N2 C2 1.496(15) . ?
N3 C6 1.505(14) . ?
N3 C5 1.517(15) . ?
N4 C7 1.462(16) . ?
N4 C8 1.486(15) . ?
N5 C4 1.497(15) . ?
N6 C13 1.464(17) . ?
N6 C9 1.485(15) . ?
O1 C17 1.389(15) . ?
O1 C20 1.436(18) . ?
O1 Na1 2.651(12) . ?
O2 C21 1.394(18) . ?
O2 C22 1.47(3) . ?
O2 Na1 2.671(15) . ?
O3 C23 1.37(3) . ?
O3 C24 1.40(2) . ?
O3 Na1 2.683(17) . ?
O4 C25 1.24(3) . ?
O4 C26 1.33(3) . ?
O4 Na1 3.00(2) . ?
O5 C27 1.38(2) . ?
O5 C28 1.38(2) . ?
O5 Na1 2.666(14) . ?
O6 C18 1.356(14) . ?
O6 C29 1.454(17) . ?
O6 Na1 2.675(12) . ?
O8 Na1 2.335(6) 2_445 ?
O8 Na1 2.335(6) . ?
O9 Na1 2.293(13) . ?
C1 C2 1.494(16) . ?
C3 C4 1.515(16) . ?
C4 C5 1.516(16) . ?
C4 C11 1.536(17) . ?
C6 C7 1.507(17) . ?
C8 C9 1.482(18) . ?
C9 C12 1.547(17) . ?
C9 C10 1.550(16) . ?
C13 C14 1.527(19) . ?
C14 C15 1.364(19) . ?
C14 C19 1.386(19) . ?
C15 C16 1.397(19) . ?
C16 C17 1.370(19) . ?
C17 C18 1.368(18) . ?
C18 C19 1.381(17) . ?
C20 C21 1.441(19) . ?
C22 C23 1.37(3) . ?
C24 C25 1.37(3) . ?
C26 C27 1.32(3) . ?
C28 C29 1.48(2) . ?
Cl1 O31B 1.28(8) . ?
Cl1 O41 1.34(3) . ?
Cl1 O21 1.37(2) . ?
Cl1 O41B 1.39(5) . ?
Cl1 O31 1.42(2) . ?
Cl1 O11 1.450(11) . ?
Cl1 O21B 1.46(3) . ?
Cl2 O12 1.389(11) . ?
Cl2 O22B 1.42(3) . ?
Cl2 O22 1.42(2) . ?
Cl2 O32 1.423(19) . ?
Cl2 O42B 1.44(3) . ?
Cl2 O42 1.45(2) . ?
Cl2 O32B 1.47(3) . ?
Cl3 O13 1.37(2) . ?
Cl3 O23 1.40(3) . ?
Cl3 O33 1.41(3) . ?
Cl3 O33B 1.44(4) . ?
Cl3 O43 1.47(3) . ?
Cl3 O43B 1.52(10) . ?
Cl3 O23B 1.53(6) . ?
