#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/48/2014869.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2014869
loop_
_publ_author_name
'Paul V. Bernhardt'
'Nathan L. Kilah'
_publ_section_title
;
 Cyanocobalt(III) complexes of penta- and tetradentate-coordinated
 macrocyclic hexaamines
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m245
_journal_page_last               m249
_journal_paper_doi               10.1107/S0108270105009261
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Na [Co (C13 H30 N7)] (Cl O4)3'
_chemical_formula_moiety         'C13 H30 Co1 N7 2+ , Na + , 3Cl O4 -'
_chemical_formula_sum            'C13 H30 Cl3 Co N7 Na O12'
_chemical_formula_weight         664.71
_chemical_name_systematic
;
Sodium trans-cyano(trans-6,13-dimethyl-,1,4,8,11-tetraazacyclotetradecane-
6,13-diamine)cobalt triperchlorate
;
_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
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                94.020(10)
_cell_angle_beta                 100.62(2)
_cell_angle_gamma                111.210(10)
_cell_formula_units_Z            2
_cell_length_a                   9.405(2)
_cell_length_b                   10.683(2)
_cell_length_c                   14.211(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      14.046
_cell_measurement_theta_min      11.295
_cell_volume                     1293.7(4)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf-Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled ω/2θ'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4846
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         2.07
_diffrn_standards_decay_%        7
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.06
_exptl_absorpt_correction_T_max  0.9282
_exptl_absorpt_correction_T_min  0.7985
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
(North et al., 1968)         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            yellow
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             684
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.434
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         4546
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0385
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0576P)²+1.1231P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                3275
_reflns_number_total             4546
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rb1000.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               2014869
_cod_database_fobs_code          2014869
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
C1 0.0261(4) 0.4358(4) 0.8374(3) 0.0372(8) Uani d . 1 . . C
H1A -0.0610 0.3950 0.8676 0.045 Uiso calc R 1 . . H
H1B -0.0095 0.4746 0.7825 0.045 Uiso calc R 1 . . H
C2 0.1596(5) 0.5449(4) 0.9093(3) 0.0406(9) Uani d . 1 . . C
H2A 0.1324 0.6225 0.9231 0.049 Uiso calc R 1 . . H
H2B 0.1816 0.5105 0.9694 0.049 Uiso calc R 1 . . H
C3 0.3107(5) 0.6902(4) 0.8006(3) 0.0451(10) Uani d . 1 . . C
H3A 0.3897 0.7769 0.8334 0.054 Uiso calc R 1 . . H
H3B 0.2112 0.7007 0.7838 0.054 Uiso calc R 1 . . H
C4 0.3542(4) 0.6472(4) 0.7091(3) 0.0414(9) Uani d . 1 . . C
C5 0.5146(5) 0.6378(4) 0.7269(3) 0.0501(11) Uani d . 1 . . C
H5A 0.5386 0.6173 0.6656 0.060 Uiso calc R 1 . . H
H5B 0.5940 0.7241 0.7599 0.060 Uiso calc R 1 . . H
C6 0.5813(5) 0.4327(5) 0.7518(3) 0.0499(11) Uani d . 1 . . C
H6A 0.6204 0.3938 0.8054 0.060 Uiso calc R 1 . . H
H6B 0.6677 0.4800 0.7227 0.060 Uiso calc R 1 . . H
C7 0.4549(5) 0.3227(4) 0.6782(3) 0.0474(10) Uani d . 1 . . C
H7A 0.4291 0.3589 0.6196 0.057 Uiso calc R 1 . . H
H7B 0.4903 0.2509 0.6620 0.057 Uiso calc R 1 . . H
C8 0.1729(5) 0.1750(4) 0.6480(2) 0.0398(9) Uani d . 1 . . C
H8A 0.1937 0.0981 0.6229 0.048 Uiso calc R 1 . . H
H8B 0.1538 0.2224 0.5943 0.048 Uiso calc R 1 . . H
C9 0.0261(5) 0.1226(3) 0.6879(3) 0.0380(9) Uani d . 1 . . C
C10 -0.0259(4) 0.2351(4) 0.7191(3) 0.0364(8) Uani d . 1 . . C
H10A -0.0365 0.2851 0.6656 0.044 Uiso calc R 1 . . H
H10B -0.1281 0.1947 0.7339 0.044 Uiso calc R 1 . . H
C11 0.3419(5) 0.7380(4) 0.6321(3) 0.0594(13) Uani d . 1 . . C
H11A 0.3600 0.7024 0.5736 0.089 Uiso calc R 1 . . H
H11B 0.4187 0.8282 0.6548 0.089 Uiso calc R 1 . . H
H11C 0.2392 0.7405 0.6195 0.089 Uiso calc R 1 . . H
C12 -0.1075(6) 0.0239(4) 0.6053(3) 0.0591(13) Uani d . 1 . . C
H12A -0.0795 -0.0495 0.5840 0.089 Uiso calc R 1 . . H
H12B -0.1240 0.0716 0.5521 0.089 Uiso calc R 1 . . H
H12C -0.2019 -0.0116 0.6284 0.089 Uiso calc R 1 . . H
C13 0.3701(4) 0.3654(3) 0.9114(2) 0.0289(7) Uani d . 1 . . C
Co1 0.30057(5) 0.42401(4) 0.79490(3) 0.02666(14) Uani d . 1 . . Co
N1 0.0846(3) 0.3312(3) 0.80485(19) 0.0294(6) Uani d . 1 . . N
H1 0.0879 0.2812 0.8539 0.035 Uiso calc R 1 . . H
N2 0.2990(3) 0.5854(3) 0.8661(2) 0.0348(7) Uani d . 1 . . N
H2 0.3857 0.6187 0.9154 0.042 Uiso calc R 1 . . H
N3 0.5154(3) 0.5292(3) 0.7871(2) 0.0391(7) Uani d . 1 . . N
H3 0.5718 0.5697 0.8480 0.047 Uiso calc R 1 . . H
N4 0.3137(4) 0.2677(3) 0.7204(2) 0.0345(7) Uani d . 1 . . N
H4 0.3364 0.2161 0.7646 0.041 Uiso calc R 1 . . H
N5 0.2435(3) 0.5032(3) 0.6783(2) 0.0334(7) Uani d . 1 . . N
H5C 0.2607 0.4652 0.6252 0.040 Uiso calc R 1 . . H
H5D 0.1430 0.4953 0.6673 0.040 Uiso calc R 1 . . H
N6 0.0594(4) 0.0564(3) 0.7720(2) 0.0456(8) Uani d . 1 A . N
H6C 0.0587 -0.0203 0.7410 0.055 Uiso calc R 1 . . H
H6D -0.0341 0.0305 0.7881 0.055 Uiso calc R 1 . . H
N7 0.4075(4) 0.3263(3) 0.9799(2) 0.0380(7) Uani d . 1 A . N
Cl1 0.06564(11) 0.21045(9) 1.07064(6) 0.0378(2) Uani d . 1 . . Cl
O1A 0.1344(4) 0.3540(3) 1.0947(2) 0.0579(8) Uani d . 1 . . O
O1B 0.1742(4) 0.1535(3) 1.1136(3) 0.0676(9) Uani d . 1 A . O
O1C 0.0306(4) 0.1714(3) 0.9680(2) 0.0693(10) Uani d . 1 A . O
O1D -0.0754(3) 0.1573(3) 1.1047(2) 0.0480(7) Uani d . 1 . . O
Cl2 0.42260(12) -0.08820(10) 1.13885(8) 0.0504(3) Uani d D 1 . . Cl
O2A 0.5859(3) -0.0639(3) 1.1619(3) 0.0636(9) Uani d D 1 . . O
O2B 0.3985(6) 0.0127(4) 1.0913(6) 0.111(3) Uani d P 0.882(10) A 1 O
O2C 0.3820(8) -0.0714(11) 1.2271(5) 0.178(4) Uani d P 0.882(10) A 1 O
O2D 0.3287(6) -0.2170(4) 1.0927(6) 0.125(3) Uani d P 0.882(10) A 1 O
O2E 0.347(3) -0.193(2) 1.1852(19) 0.059(10) Uiso d PD 0.118(10) A 2 O
O2F 0.382(3) -0.132(3) 1.0396(11) 0.081(13) Uiso d PD 0.118(10) A 2 O
O2G 0.385(3) 0.0217(17) 1.159(2) 0.057(9) Uiso d PD 0.118(10) A 2 O
Cl3 0.13169(13) 0.38346(12) 0.41303(7) 0.0524(3) Uani d . 1 . . Cl
O3A 0.0347(5) 0.3161(5) 0.4738(3) 0.1048(16) Uani d . 1 . . O
O3B 0.1142(7) 0.2987(5) 0.3281(3) 0.1223(18) Uani d . 1 . . O
O3C 0.0928(5) 0.4920(4) 0.3846(3) 0.0978(14) Uani d . 1 . . O
O3D 0.2896(4) 0.4333(5) 0.4667(3) 0.0886(12) Uani d . 1 . . O
Na1 0.2567(2) 0.06782(16) 0.95955(13) 0.0556(4) Uani d . 1 . . Na
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
-1 -5 -2
-1 3 -7
5 -3 -4
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
N1 C1 C2 . . 107.7(3)
N1 C1 H1A . . 110.2
C2 C1 H1A . . 110.2
N1 C1 H1B . . 110.2
C2 C1 H1B . . 110.2
H1A C1 H1B . . 108.5
N2 C2 C1 . . 107.9(3)
N2 C2 H2A . . 110.1
C1 C2 H2A . . 110.1
N2 C2 H2B . . 110.1
C1 C2 H2B . . 110.1
H2A C2 H2B . . 108.4
N2 C3 C4 . . 109.6(3)
N2 C3 H3A . . 109.7
C4 C3 H3A . . 109.7
N2 C3 H3B . . 109.7
C4 C3 H3B . . 109.7
H3A C3 H3B . . 108.2
N5 C4 C3 . . 103.6(3)
N5 C4 C5 . . 103.5(3)
C3 C4 C5 . . 113.9(3)
N5 C4 C11 . . 113.3(3)
C3 C4 C11 . . 112.1(3)
C5 C4 C11 . . 110.1(3)
N3 C5 C4 . . 109.8(3)
N3 C5 H5A . . 109.7
C4 C5 H5A . . 109.7
N3 C5 H5B . . 109.7
C4 C5 H5B . . 109.7
H5A C5 H5B . . 108.2
N3 C6 C7 . . 108.7(3)
N3 C6 H6A . . 110.0
C7 C6 H6A . . 110.0
N3 C6 H6B . . 110.0
C7 C6 H6B . . 110.0
H6A C6 H6B . . 108.3
N4 C7 C6 . . 108.4(3)
N4 C7 H7A . . 110.0
C6 C7 H7A . . 110.0
N4 C7 H7B . . 110.0
C6 C7 H7B . . 110.0
H7A C7 H7B . . 108.4
N4 C8 C9 . . 113.8(3)
N4 C8 H8A . . 108.8
C9 C8 H8A . . 108.8
N4 C8 H8B . . 108.8
C9 C8 H8B . . 108.8
H8A C8 H8B . . 107.7
N6 C9 C10 . . 109.1(3)
N6 C9 C8 . . 108.1(3)
C10 C9 C8 . . 112.6(3)
N6 C9 C12 . . 112.7(3)
C10 C9 C12 . . 106.9(3)
C8 C9 C12 . . 107.4(3)
N1 C10 C9 . . 113.1(3)
N1 C10 H10A . . 109.0
C9 C10 H10A . . 109.0
N1 C10 H10B . . 109.0
C9 C10 H10B . . 109.0
H10A C10 H10B . . 107.8
C4 C11 H11A . . 109.5
C4 C11 H11B . . 109.5
H11A C11 H11B . . 109.5
C4 C11 H11C . . 109.5
H11A C11 H11C . . 109.5
H11B C11 H11C . . 109.5
C9 C12 H12A . . 109.5
C9 C12 H12B . . 109.5
H12A C12 H12B . . 109.5
C9 C12 H12C . . 109.5
H12A C12 H12C . . 109.5
H12B C12 H12C . . 109.5
N7 C13 Co1 . . 177.7(3)
C13 Co1 N2 . . 91.53(13)
C13 Co1 N1 . . 89.61(13)
N2 Co1 N1 . . 87.59(12)
C13 Co1 N3 . . 91.74(14)
N2 Co1 N3 . . 88.52(14)
N1 Co1 N3 . . 175.91(13)
C13 Co1 N4 . . 89.49(13)
N2 Co1 N4 . . 176.49(13)
N1 Co1 N4 . . 95.77(12)
N3 Co1 N4 . . 88.10(13)
C13 Co1 N5 . . 174.43(13)
N2 Co1 N5 . . 84.55(12)
N1 Co1 N5 . . 94.18(12)
N3 Co1 N5 . . 84.21(12)
N4 Co1 N5 . . 94.20(12)
C10 N1 C1 . . 112.0(3)
C10 N1 Co1 . . 117.2(2)
C1 N1 Co1 . . 108.2(2)
C10 N1 H1 . . 106.2
C1 N1 H1 . . 106.2
Co1 N1 H1 . . 106.2
C2 N2 C3 . . 115.9(3)
C2 N2 Co1 . . 108.4(2)
C3 N2 Co1 . . 108.8(2)
C2 N2 H2 . . 107.8
C3 N2 H2 . . 107.8
Co1 N2 H2 . . 107.8
C6 N3 C5 . . 115.6(3)
C6 N3 Co1 . . 107.7(2)
C5 N3 Co1 . . 108.7(2)
C6 N3 H3 . . 108.2
C5 N3 H3 . . 108.2
Co1 N3 H3 . . 108.2
C8 N4 C7 . . 112.8(3)
C8 N4 Co1 . . 118.5(2)
C7 N4 Co1 . . 106.5(2)
C8 N4 H4 . . 106.1
C7 N4 H4 . . 106.1
Co1 N4 H4 . . 106.1
C4 N5 Co1 . . 100.0(2)
C4 N5 H5C . . 111.8
Co1 N5 H5C . . 111.8
C4 N5 H5D . . 111.8
Co1 N5 H5D . . 111.8
H5C N5 H5D . . 109.5
C9 N6 Na1 . . 149.4(2)
C9 N6 H6C . . 99.3
Na1 N6 H6C . . 99.3
C9 N6 H6D . . 99.3
Na1 N6 H6D . . 99.3
H6C N6 H6D . . 104.0
C13 N7 Na1 . . 109.3(2)
O1A Cl1 O1D . . 110.40(18)
O1A Cl1 O1C . . 110.4(2)
O1D Cl1 O1C . . 109.12(19)
O1A Cl1 O1B . . 109.4(2)
O1D Cl1 O1B . . 109.75(19)
O1C Cl1 O1B . . 107.7(2)
O1A Cl1 Na1 . . 116.46(14)
O1D Cl1 Na1 . . 133.10(13)
O1C Cl1 Na1 . . 56.03(17)
O1B Cl1 Na1 . . 52.66(15)
O1A Cl1 Na1 . 2_557 146.49(14)
O1D Cl1 Na1 . 2_557 38.84(12)
O1C Cl1 Na1 . 2_557 79.15(14)
O1B Cl1 Na1 . 2_557 97.07(15)
Na1 Cl1 Na1 . 2_557 95.76(5)
Cl1 O1B Na1 . . 101.98(18)
Cl1 O1C Na1 . . 98.36(19)
Cl1 O1D Na1 . 2_557 119.05(17)
O2G Cl2 O2D . . 129.9(11)
O2G Cl2 O2B . . 42.3(11)
O2D Cl2 O2B . . 113.8(3)
O2G Cl2 O2E . . 110.9(11)
O2D Cl2 O2E . . 55.9(11)
O2B Cl2 O2E . . 140.9(10)
O2G Cl2 O2F . . 110.2(12)
O2D Cl2 O2F . . 53.6(12)
O2B Cl2 O2F . . 71.0(12)
O2E Cl2 O2F . . 109.4(12)
O2G Cl2 O2C . . 62.6(11)
O2D Cl2 O2C . . 107.5(5)
O2B Cl2 O2C . . 104.7(5)
O2E Cl2 O2C . . 55.4(11)
O2F Cl2 O2C . . 151.2(10)
O2G Cl2 O2A . . 115.9(10)
O2D Cl2 O2A . . 114.0(3)
O2B Cl2 O2A . . 110.1(3)
O2E Cl2 O2A . . 108.0(9)
O2F Cl2 O2A . . 102.0(10)
O2C Cl2 O2A . . 106.0(3)
Cl2 O2A Na1 . 2_657 124.6(2)
Cl2 O2B Na1 . . 147.2(3)
Cl2 O2F Na1 . . 103.0(13)
Cl2 O2G Na1 . . 102.4(13)
O3C Cl3 O3B . . 107.0(3)
O3C Cl3 O3A . . 109.5(3)
O3B Cl3 O3A . . 112.7(3)
O3C Cl3 O3D . . 109.7(3)
O3B Cl3 O3D . . 110.0(3)
O3A Cl3 O3D . . 107.9(2)
O2B Na1 O1D . 2_557 97.01(15)
O2B Na1 O2A . 2_657 100.5(2)
O1D Na1 O2A 2_557 2_657 91.68(12)
O2B Na1 N7 . . 100.91(15)
O1D Na1 N7 2_557 . 162.00(13)
O2A Na1 N7 2_657 . 83.40(12)
O2B Na1 O1B . . 74.9(2)
O1D Na1 O1B 2_557 . 108.39(12)
O2A Na1 O1B 2_657 . 159.72(13)
N7 Na1 O1B . . 78.27(11)
O2B Na1 O1C . . 125.2(2)
O1D Na1 O1C 2_557 . 94.76(12)
O2A Na1 O1C 2_657 . 132.52(12)
N7 Na1 O1C . . 76.34(11)
O1B Na1 O1C . . 50.64(10)
O2B Na1 N6 . . 163.53(18)
O1D Na1 N6 2_557 . 68.13(10)
O2A Na1 N6 2_657 . 73.89(11)
N7 Na1 N6 . . 93.88(11)
O1B Na1 N6 . . 115.68(12)
O1C Na1 N6 . . 65.35(10)
O2B Na1 O2F . . 32.3(3)
O1D Na1 O2F 2_557 . 70.2(5)
O2A Na1 O2F 2_657 . 83.5(4)
N7 Na1 O2F . . 126.0(5)
O1B Na1 O2F . . 100.3(3)
O1C Na1 O2F . . 142.5(4)
N6 Na1 O2F . . 131.4(4)
O2B Na1 O2G . . 15.6(4)
O1D Na1 O2G 2_557 . 99.4(4)
O2A Na1 O2G 2_657 . 115.6(4)
N7 Na1 O2G . . 98.3(4)
O1B Na1 O2G . . 59.4(4)
O1C Na1 O2G . . 109.6(4)
N6 Na1 O2G . . 165.2(5)
O2F Na1 O2G . . 44.3(5)
O2B Na1 Cl1 . . 100.2(2)
O1D Na1 Cl1 2_557 . 105.67(9)
O2A Na1 Cl1 2_657 . 151.01(10)
N7 Na1 Cl1 . . 72.91(9)
O1B Na1 Cl1 . . 25.36(7)
O1C Na1 Cl1 . . 25.61(7)
N6 Na1 Cl1 . . 90.96(9)
O2F Na1 Cl1 . . 124.0(3)
O2G Na1 Cl1 . . 84.8(4)
O2B Na1 Cl1 . 2_557 95.80(13)
O1D Na1 Cl1 2_557 2_557 22.11(7)
O2A Na1 Cl1 2_657 2_557 113.51(10)
N7 Na1 Cl1 . 2_557 153.67(10)
O1B Na1 Cl1 . 2_557 86.72(9)
O1C Na1 Cl1 . 2_557 77.41(8)
N6 Na1 Cl1 . 2_557 73.19(8)
O2F Na1 Cl1 . 2_557 77.7(5)
O2G Na1 Cl1 . 2_557 92.3(4)
Cl1 Na1 Cl1 . 2_557 84.24(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.494(4) ?
C1 C2 . 1.509(5) ?
C1 H1A . 0.9700 ?
C1 H1B . 0.9700 ?
C2 N2 . 1.485(5) ?
C2 H2A . 0.9700 ?
C2 H2B . 0.9700 ?
C3 N2 . 1.492(4) ?
C3 C4 . 1.523(6) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 N5 . 1.490(4) ?
C4 C5 . 1.524(6) ?
C4 C11 . 1.528(5) ?
C5 N3 . 1.490(5) ?
C5 H5A . 0.9700 ?
C5 H5B . 0.9700 ?
C6 N3 . 1.485(5) ?
C6 C7 . 1.499(6) ?
C6 H6A . 0.9700 ?
C6 H6B . 0.9700 ?
C7 N4 . 1.498(5) ?
C7 H7A . 0.9700 ?
C7 H7B . 0.9700 ?
C8 N4 . 1.483(5) ?
C8 C9 . 1.523(6) ?
C8 H8A . 0.9700 ?
C8 H8B . 0.9700 ?
C9 N6 . 1.472(5) ?
C9 C10 . 1.520(5) ?
C9 C12 . 1.547(5) ?
C10 N1 . 1.485(4) ?
C10 H10A . 0.9700 ?
C10 H10B . 0.9700 ?
C11 H11A . 0.9600 ?
C11 H11B . 0.9600 ?
C11 H11C . 0.9600 ?
C12 H12A . 0.9600 ?
C12 H12B . 0.9600 ?
C12 H12C . 0.9600 ?
C13 N7 . 1.132(4) ?
Co1 N1 . 1.949(3) yes
Co1 N2 . 1.944(3) yes
Co1 N3 . 1.953(3) yes
Co1 N4 . 1.969(3) yes
Co1 N5 . 1.986(3) yes
C13 Co1 . 1.899(3) yes
N1 H1 . 0.9100 ?
N2 H2 . 0.9100 ?
N3 H3 . 0.9100 ?
N4 H4 . 0.9100 ?
N5 H5C . 0.9000 ?
N5 H5D . 0.9000 ?
N6 Na1 . 2.920(4) yes
N6 H6C . 0.9000 ?
N6 H6D . 0.9000 ?
N7 Na1 . 2.574(3) yes
Cl1 O1A . 1.419(3) ?
Cl1 O1D . 1.430(3) ?
Cl1 O1C . 1.431(3) ?
Cl1 O1B . 1.434(3) ?
Cl1 Na1 . 3.276(2) ?
Cl1 Na1 2_557 3.321(2) ?
O1B Na1 . 2.663(4) yes
O1C Na1 . 2.746(4) yes
O1D Na1 2_557 2.383(3) yes
Cl2 O2G . 1.368(14) ?
Cl2 O2D . 1.372(4) ?
Cl2 O2B . 1.375(4) ?
Cl2 O2E . 1.377(14) ?
Cl2 O2F . 1.390(14) ?
Cl2 O2C . 1.394(6) ?
Cl2 O2A . 1.431(3) ?
O2A Na1 2_657 2.480(4) yes
O2B Na1 . 2.331(5) yes
O2F Na1 . 2.99(3) yes
O2G Na1 . 3.01(3) yes
Cl3 O3C . 1.399(4) ?
Cl3 O3B . 1.404(4) ?
Cl3 O3A . 1.414(4) ?
Cl3 O3D . 1.423(4) ?
Na1 O1D 2_557 2.383(3) ?
Na1 O2A 2_657 2.480(4) ?
Na1 Cl1 2_557 3.321(2) ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
N1 H1 O1C . 0.91 2.10 2.985(4) 163
N2 H2 N7 2_667 0.91 2.08 2.983(4) 172
N3 H3 O1A 2_667 0.91 2.53 3.149(5) 126
N3 H3 N7 2_667 0.91 2.56 3.384(4) 151
N4 H4 O2A 2_657 0.91 2.25 3.137(4) 163
N5 H5C O3D . 0.90 2.34 3.193(5) 159
N5 H5C O3A . 0.90 2.66 3.246(6) 124
N5 H5D O3C 2_566 0.90 2.26 3.144(5) 167
N6 H6D O1B 2_557 0.90 2.60 3.281(5) 133
