#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:09:21 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178937 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/66/4116657.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_4116657
loop_
_publ_author_name
'Chuan He'
'Stephen J. Lippard'
_publ_section_title
;
 Aminoguanidinium Hydrolysis Effected by a Hydroxo-Bridged Dicobalt(II)
 Complex as a Functional Model for Arginase and Catalyzed by Mononuclear
 Cobalt(II) Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              105
_journal_page_last               113
_journal_paper_doi               10.1021/ja972524d
_journal_volume                  120
_journal_year                    1998
_chemical_formula_sum            'C62 H84 Cl Co2 N7 O16'
_chemical_formula_weight         1336.67
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.5097(5)
_cell_length_b                   17.9514(4)
_cell_length_c                   14.1510(3)
_cell_measurement_temperature    293(2)
_cell_volume                     6480.2(2)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37716
_diffrn_reflns_theta_max         28.23
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.625
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_F_000             2816
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.084
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         7790
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_restrained_S_obs      1.084
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_obs          0.0518
_refine_ls_shift/esd_max         0.353
_refine_ls_shift/esd_mean        0.052
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0752P)²+6.3998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1474
_refine_ls_wR_factor_obs         0.1349
_reflns_number_observed          6075
_reflns_number_total             7793
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja972524d_3.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0752P)^2^+6.3998P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0752P)^2^+6.3998P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4116657
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.123168(12) 0.14583(2) 0.26204(2) 0.02495(11) Uani 1 d .
N1 N 0.16523(8) 0.05169(11) 0.21280(14) 0.0284(4) Uani 1 d .
N2 N 0.13228(9) 0.07779(13) 0.38666(14) 0.0336(5) Uani 1 d .
C1 C 0.17933(11) 0.04066(14) 0.1232(2) 0.0336(5) Uani 1 d .
H1A H 0.16500(11) 0.07113(14) 0.0768(2) 0.040 Uiso 1 calc R
C2 C 0.21426(12) -0.0140(2) 0.0965(2) 0.0460(7) Uani 1 d .
H2A H 0.22265(12) -0.0211(2) 0.0331(2) 0.055 Uiso 1 calc R
C3 C 0.23643(14) -0.0578(2) 0.1656(3) 0.0563(9) Uani 1 d .
H3A H 0.26057(14) -0.0946(2) 0.1497(3) 0.068 Uiso 1 calc R
C4 C 0.22252(14) -0.0467(2) 0.2585(2) 0.0506(8) Uani 1 d .
H4A H 0.23767(14) -0.0752(2) 0.3060(2) 0.061 Uiso 1 calc R
C5 C 0.18588(11) 0.00718(14) 0.2805(2) 0.0344(6) Uani 1 d .
C6 C 0.16531(11) 0.01975(15) 0.3772(2) 0.0357(6) Uani 1 d .
C7 C 0.17705(13) -0.0270(2) 0.4532(2) 0.0501(8) Uani 1 d .
H7A H 0.19981(13) -0.0670(2) 0.4454(2) 0.060 Uiso 1 calc R
C8 C 0.15460(14) -0.0131(2) 0.5398(2) 0.0597(10) Uani 1 d .
H8A H 0.16216(14) -0.0435(2) 0.5913(2) 0.072 Uiso 1 calc R
C9 C 0.12087(14) 0.0460(2) 0.5492(2) 0.0550(9) Uani 1 d .
H9A H 0.10517(14) 0.0560(2) 0.6071(2) 0.066 Uiso 1 calc R
C10 C 0.11034(12) 0.0909(2) 0.4713(2) 0.0427(7) Uani 1 d .
H10A H 0.08757(12) 0.1310(2) 0.4780(2) 0.051 Uiso 1 calc R
O1 O 0.05143(8) 0.08690(14) 0.2407(2) 0.0559(6) Uani 1 d .
C11 C -0.00185(12) 0.1071(2) 0.2543(3) 0.0605(10) Uani 1 d .
H11A H -0.02066(12) 0.0988(2) 0.1956(3) 0.073 Uiso 1 calc R
H11B H -0.00350(12) 0.1600(2) 0.2681(3) 0.073 Uiso 1 calc R
C12 C -0.0279(2) 0.0676(3) 0.3281(4) 0.103(2) Uani 1 d .
H12A H -0.0635(2) 0.0844(3) 0.3326(4) 0.154 Uiso 1 calc R
H12B H -0.0102(2) 0.0766(3) 0.3869(4) 0.154 Uiso 1 calc R
H12C H -0.0274(2) 0.0152(3) 0.3143(4) 0.154 Uiso 1 calc R
O101 O 0.19481(6) 0.18771(9) 0.30154(12) 0.0271(4) Uani 1 d .
O103 O 0.31038(10) 0.12389(12) 0.21248(15) 0.0521(6) Uani 1 d .
O201 O 0.11617(7) 0.18785(10) 0.12776(12) 0.0323(4) Uani 1 d .
O203 O 0.19572(7) 0.12417(10) -0.07057(13) 0.0367(4) Uani 1 d .
C102 C 0.31471(10) 0.1803(2) 0.2587(2) 0.0364(6) Uani 1 d .
C105 C 0.3601(2) 0.1087(3) 0.3849(3) 0.0735(13) Uani 1 d .
H10B H 0.3388(2) 0.0662(3) 0.3705(3) 0.110 Uiso 1 calc R
H10C H 0.3695(2) 0.1078(3) 0.4505(3) 0.110 Uiso 1 calc R
H10D H 0.3913(2) 0.1075(3) 0.3469(3) 0.110 Uiso 1 calc R
C108 C 0.27952(10) 0.1795(2) 0.4257(2) 0.0334(6) Uani 1 d .
H10E H 0.25816(10) 0.1372(2) 0.4075(2) 0.040 Uiso 1 calc R
H10F H 0.29002(10) 0.1721(2) 0.4909(2) 0.040 Uiso 1 calc R
C109 C 0.32926(11) 0.1804(2) 0.3634(2) 0.0423(7) Uani 1 d .
C203 C 0.17060(10) 0.18049(14) -0.0853(2) 0.0307(5) Uani 1 d .
C206 C 0.11212(13) 0.1095(2) -0.1911(2) 0.0495(8) Uani 1 d .
H20A H 0.07830(13) 0.1083(2) -0.2209(2) 0.074 Uiso 1 calc R
H20B H 0.11609(13) 0.0665(2) -0.1514(2) 0.074 Uiso 1 calc R
H20C H 0.13895(13) 0.1094(2) -0.2387(2) 0.074 Uiso 1 calc R
C211 C 0.11696(11) 0.1801(2) -0.1313(2) 0.0338(6) Uani 1 d .
C212 C 0.07337(10) 0.17938(14) -0.0548(2) 0.0306(5) Uani 1 d .
H21A H 0.04009(10) 0.17041(14) -0.0860(2) 0.037 Uiso 1 calc R
H21B H 0.07980(10) 0.13762(14) -0.0129(2) 0.037 Uiso 1 calc R
N101 N 0.30836(11) 0.2500 0.2153(2) 0.0303(6) Uani 1 d S
N201 N 0.19198(12) 0.2500 -0.0609(2) 0.0287(6) Uani 1 d S
C101 C 0.20915(12) 0.2500 0.3327(2) 0.0227(6) Uani 1 d S
C104 C 0.20764(14) 0.2500 0.5053(2) 0.0339(8) Uani 1 d S
H10G H 0.22733(14) 0.2500 0.5631(2) 0.051 Uiso 1 d SR
H10I H 0.18596(14) 0.2063 0.5027(2) 0.051 Uiso 1 d R
C107 C 0.24577(12) 0.2500 0.4201(2) 0.0256(7) Uani 1 d S
C110 C 0.3609(2) 0.2500 0.3847(3) 0.0521(12) Uani 1 d S
H11C H 0.3710(2) 0.2500 0.4508(3) 0.063 Uiso 1 calc SR
H11D H 0.3926(2) 0.2500 0.3468(3) 0.063 Uiso 1 calc SR
C201 C 0.10404(13) 0.2500 0.0936(2) 0.0256(7) Uani 1 d S
C204 C 0.01267(14) 0.2500 0.0499(3) 0.0371(8) Uani 1 d S
H20D H -0.01311(14) 0.2500 0.0005(3) 0.056 Uiso 1 d SR
H20E H 0.00834(14) 0.2063 0.0883(3) 0.056 Uiso 1 d R
C207 C 0.06795(13) 0.2500 0.0057(2) 0.0269(7) Uani 1 d S
C210 C 0.1110(2) 0.2500 -0.1918(3) 0.0387(9) Uani 1 d S
H21C H 0.0768(2) 0.2500 -0.2217(3) 0.046 Uiso 1 calc SR
H21D H 0.1374(2) 0.2500 -0.2410(3) 0.046 Uiso 1 calc SR
C301 C 0.25042(14) 0.2500 0.0762(2) 0.0300(7) Uani 1 d S
H30A H 0.22128(14) 0.2500 0.1157(2) 0.036 Uiso 1 calc SR
C302 C 0.30071(14) 0.2500 0.1132(2) 0.0311(7) Uani 1 d S
C303 C 0.34504(15) 0.2500 0.0555(3) 0.0369(8) Uani 1 d S
C304 C 0.3369(2) 0.2500 -0.0417(3) 0.0384(9) Uani 1 d S
H30B H 0.3660(2) 0.2500 -0.0811(3) 0.046 Uiso 1 calc SR
C305 C 0.2877(2) 0.2500 -0.0825(3) 0.0344(8) Uani 1 d S
C306 C 0.24463(14) 0.2500 -0.0213(2) 0.0294(7) Uani 1 d S
C307 C 0.3996(2) 0.2500 0.0969(3) 0.0543(12) Uani 1 d S
H30C H 0.4249(2) 0.2500 0.0467(3) 0.081 Uiso 1 d SR
H30E H 0.4043(2) 0.2063 0.1352(3) 0.081 Uiso 1 d R
C308 C 0.2811(2) 0.2500 -0.1887(3) 0.0453(10) Uani 1 d S
H30F H 0.3149(2) 0.2500 -0.2185(3) 0.068 Uiso 1 d SR
H30G H 0.2620(2) 0.2063 -0.2075(3) 0.068 Uiso 1 d R
Cl1 Cl 0.07666(3) 0.2500 0.33855(6) 0.0357(2) Uani 1 d S
C1SA C -0.0088(4) 0.1519(6) 0.6207(7) 0.081(3) Uiso 0.50 d P
C2SA C -0.0554(5) 0.1008(6) 0.6349(9) 0.085(3) Uiso 0.50 d P
O1SA O -0.0553(2) 0.0684(4) 0.7371(4) 0.077(2) Uiso 0.50 d P
C1SB C -0.0358(6) 0.1243(9) 0.6043(11) 0.116(4) Uiso 0.50 d P
C2SB C -0.0674(4) 0.1093(6) 0.6940(8) 0.084(3) Uiso 0.50 d P
O1SB O -0.0380(5) 0.1244(7) 0.7806(8) 0.160(4) Uiso 0.50 d P
O2S O -0.0428(4) 0.0155(5) 0.8951(6) 0.128(3) Uiso 0.50 d P
C3S C -0.0253(2) 0.0214(3) 0.9903(4) 0.0864(13) Uiso 1 d .
N5 N -0.1054(3) 0.2143(5) 0.8554(5) 0.073(2) Uiso 0.50 d P
O3S O -0.1186(4) 0.1575(7) 0.8620(9) 0.148(4) Uiso 0.50 d P
O4S O -0.1321(4) 0.2500 0.8763(7) 0.171(3) Uiso 1 d S
O5SA O -0.0570(7) 0.2500 0.8151(13) 0.147(6) Uiso 0.50 d SP
O5SB O -0.0577(9) 0.2093(12) 0.8371(14) 0.123(6) Uiso 0.25 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'
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'
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'
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
O201 Co1 O101 101.24(7) . .
O201 Co1 N1 91.87(7) . .
O101 Co1 N1 86.04(7) . .
O201 Co1 O1 88.67(9) . .
O101 Co1 O1 169.27(9) . .
N1 Co1 O1 89.56(8) . .
O201 Co1 N2 166.95(8) . .
O101 Co1 N2 83.62(7) . .
N1 Co1 N2 76.28(8) . .
O1 Co1 N2 85.83(9) . .
O201 Co1 Cl1 94.93(5) . .
O101 Co1 Cl1 91.78(5) . .
N1 Co1 Cl1 173.14(6) . .
O1 Co1 Cl1 91.45(7) . .
N2 Co1 Cl1 97.02(7) . .
O201 Co1 Co1 68.44(5) . 7_565
O101 Co1 Co1 68.53(5) . 7_565
N1 Co1 Co1 142.87(5) . 7_565
O1 Co1 Co1 119.70(7) . 7_565
N2 Co1 Co1 124.47(6) . 7_565
Cl1 Co1 Co1 40.66(2) . 7_565
C1 N1 C5 118.7(2) . .
C1 N1 Co1 124.6(2) . .
C5 N1 Co1 115.8(2) . .
C10 N2 C6 119.0(2) . .
C10 N2 Co1 125.8(2) . .
C6 N2 Co1 115.1(2) . .
N1 C1 C2 122.8(3) . .
C3 C2 C1 118.5(3) . .
C4 C3 C2 119.3(3) . .
C3 C4 C5 119.5(3) . .
N1 C5 C4 121.1(3) . .
N1 C5 C6 115.2(2) . .
C4 C5 C6 123.7(3) . .
N2 C6 C7 121.5(3) . .
N2 C6 C5 115.5(2) . .
C7 C6 C5 122.9(3) . .
C8 C7 C6 119.3(3) . .
C9 C8 C7 119.1(3) . .
C8 C9 C10 119.5(3) . .
N2 C10 C9 121.6(3) . .
C11 O1 Co1 132.4(2) . .
O1 C11 C12 114.7(3) . .
C101 O101 Co1 132.9(2) . .
C201 O201 Co1 134.8(2) . .
O103 C102 N101 119.9(2) . .
O103 C102 C109 123.2(3) . .
N101 C102 C109 116.9(3) . .
C107 C108 C109 115.1(2) . .
C110 C109 C102 108.8(3) . .
C110 C109 C105 112.2(3) . .
C102 C109 C105 108.3(3) . .
C110 C109 C108 109.4(3) . .
C102 C109 C108 110.7(2) . .
C105 C109 C108 107.4(3) . .
O203 C203 N201 119.5(2) . .
O203 C203 C211 123.1(2) . .
N201 C203 C211 117.4(2) . .
C203 C211 C210 109.1(2) . .
C203 C211 C206 108.3(2) . .
C210 C211 C206 111.2(2) . .
C203 C211 C212 110.4(2) . .
C210 C211 C212 109.1(2) . .
C206 C211 C212 108.7(2) . .
C207 C212 C211 116.5(2) . .
C102 N101 C102 126.2(3) . 7_565
C102 N101 C302 116.7(2) . .
C102 N101 C302 116.7(2) 7_565 .
C203 N201 C203 125.3(3) . 7_565
C203 N201 C306 116.9(2) . .
C203 N201 C306 116.9(2) 7_565 .
O101 C101 O101 125.7(3) . 7_565
O101 C101 C107 117.10(15) . .
O101 C101 C107 117.10(15) 7_565 .
C108 C107 C108 111.3(3) 7_565 .
C108 C107 C104 108.2(2) 7_565 .
C108 C107 C104 108.2(2) . .
C108 C107 C101 112.3(2) 7_565 .
C108 C107 C101 112.3(2) . .
C104 C107 C101 104.0(3) . .
C109 C110 C109 110.9(3) 7_565 .
O201 C201 O201 125.5(3) 7_565 .
O201 C201 C207 117.2(2) 7_565 .
O201 C201 C207 117.2(2) . .
C212 C207 C212 111.2(3) . 7_565
C212 C207 C204 108.0(2) . .
C212 C207 C204 108.0(2) 7_565 .
C212 C207 C201 113.2(2) . .
C212 C207 C201 113.2(2) 7_565 .
C204 C207 C201 102.6(3) . .
C211 C210 C211 110.5(3) . 7_565
C302 C301 C306 118.3(3) . .
C301 C302 C303 121.9(3) . .
C301 C302 N101 119.9(3) . .
C303 C302 N101 118.2(3) . .
C304 C303 C302 117.3(4) . .
C304 C303 C307 121.4(3) . .
C302 C303 C307 121.3(4) . .
C305 C304 C303 123.3(3) . .
C304 C305 C306 117.0(3) . .
C304 C305 C308 121.2(3) . .
C306 C305 C308 121.9(4) . .
C301 C306 C305 122.2(3) . .
C301 C306 N201 118.7(3) . .
C305 C306 N201 119.1(3) . .
Co1 Cl1 Co1 98.68(3) 7_565 .
C1SB C1SA C2SA 23.0(12) . .
C1SB C1SA C2SB 47.7(12) . .
C2SA C1SA C2SB 26.0(5) . .
C1SB C2SA C2SB 129.4(22) . .
C1SB C2SA C1SA 25.9(14) . .
C2SB C2SA C1SA 106.6(13) . .
C1SB C2SA O1SA 135.2(18) . .
C2SB C2SA O1SA 37.4(9) . .
C1SA C2SA O1SA 110.2(8) . .
C2SB O1SA O1SB 79.7(9) . .
C2SB O1SA C2SA 33.1(7) . .
O1SB O1SA C2SA 99.0(8) . .
C2SA C1SB C1SA 131.1(25) . .
C2SA C1SB C2SB 27.2(13) . .
C1SA C1SB C2SB 107.1(16) . .
C2SA C2SB O1SA 109.5(15) . .
C2SA C2SB O1SB 129.2(14) . .
O1SA C2SB O1SB 57.8(8) . .
C2SA C2SB C1SB 23.4(11) . .
O1SA C2SB C1SB 118.0(11) . .
O1SB C2SB C1SB 113.0(10) . .
C2SA C2SB C1SA 47.4(10) . .
O1SA C2SB C1SA 111.6(9) . .
O1SB C2SB C1SA 88.8(8) . .
C1SB C2SB C1SA 25.2(6) . .
O1SA O1SB C2SB 42.5(6) . .
O1SA O1SB O5SB 143.0(12) . .
C2SB O1SB O5SB 112.8(11) . .
O2S C3S C3S 113.5(6) . 5_557
O4S N5 O3S 112.1(10) . .
O4S N5 O5SB 141.8(15) . .
O3S N5 O5SB 104.7(14) . .
O4S N5 N5 49.1(7) . 7_565
O3S N5 N5 161.1(8) . 7_565
O5SB N5 N5 94.1(11) . 7_565
O4S N5 O5SA 113.9(10) . .
O3S N5 O5SA 133.8(10) . .
O5SB N5 O5SA 31.9(11) . .
N5 N5 O5SA 64.8(5) 7_565 .
O4S N5 O5SB 90.7(10) . 7_565
O3S N5 O5SB 156.6(11) . 7_565
O5SB N5 O5SB 51.9(16) . 7_565
N5 N5 O5SB 42.2(7) 7_565 7_565
O5SA N5 O5SB 24.7(8) . 7_565
N5 O3S O4S 32.1(6) . .
N5 O4S N5 81.8(13) . 7_565
N5 O4S O3S 35.7(5) . .
N5 O4S O3S 117.5(11) 7_565 .
N5 O4S O3S 117.5(11) . 7_565
N5 O4S O3S 35.7(5) 7_565 7_565
O3S O4S O3S 153.0(11) . 7_565
O5SB O5SA O5SB 133.7(49) . 7_565
O5SB O5SA N5 103.0(29) . 7_565
O5SB O5SA N5 56.0(23) 7_565 7_565
O5SB O5SA N5 56.0(23) . .
O5SB O5SA N5 103.0(29) 7_565 .
N5 O5SA N5 50.5(9) 7_565 .
O5SA O5SB N5 92.1(29) . .
O5SA O5SB O5SB 23.1(25) . 7_565
N5 O5SB O5SB 85.9(11) . 7_565
O5SA O5SB O1SB 126.9(29) . .
N5 O5SB O1SB 115.3(16) . .
O5SB O5SB O1SB 148.2(8) 7_565 .
O5SA O5SB N5 52.3(23) . 7_565
N5 O5SB N5 43.7(9) . 7_565
O5SB O5SB N5 42.2(7) 7_565 7_565
O1SB O5SB N5 151.2(14) . 7_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O201 2.052(2) .
Co1 O101 2.054(2) .
Co1 N1 2.120(2) .
Co1 O1 2.135(2) .
Co1 N2 2.158(2) .
Co1 Cl1 2.4651(6) .
Co1 Co1 3.7400(7) 7_565
N1 C1 1.332(3) .
N1 C5 1.354(3) .
N2 C10 1.343(3) .
N2 C6 1.347(4) .
C1 C2 1.378(4) .
C2 C3 1.377(5) .
C3 C4 1.376(5) .
C4 C5 1.380(4) .
C5 C6 1.483(4) .
C6 C7 1.397(4) .
C7 C8 1.375(5) .
C8 C9 1.373(5) .
C9 C10 1.392(4) .
O1 C11 1.420(4) .
C11 C12 1.427(5) .
O101 C101 1.257(2) .
O103 C102 1.210(4) .
O201 C201 1.255(2) .
O203 C203 1.215(3) .
C102 N101 1.404(3) .
C102 C109 1.528(4) .
C105 C109 1.538(4) .
C108 C107 1.533(3) .
C108 C109 1.545(4) .
C109 C110 1.518(4) .
C203 N201 1.405(3) .
C203 C211 1.515(4) .
C206 C211 1.530(4) .
C211 C210 1.526(3) .
C211 C212 1.551(4) .
C212 C207 1.536(3) .
N101 C102 1.404(3) 7_565
N101 C302 1.457(4) .
N201 C203 1.405(3) 7_565
N201 C306 1.455(5) .
C101 O101 1.257(2) 7_565
C101 C107 1.550(4) .
C104 C107 1.549(5) .
C107 C108 1.533(3) 7_565
C110 C109 1.518(4) 7_565
C201 O201 1.255(2) 7_565
C201 C207 1.547(4) .
C204 C207 1.543(5) .
C207 C212 1.536(3) 7_565
C210 C211 1.526(3) 7_565
C301 C302 1.386(5) .
C301 C306 1.388(5) .
C302 C303 1.395(5) .
C303 C304 1.390(6) .
C303 C307 1.510(6) .
C304 C305 1.382(6) .
C305 C306 1.399(5) .
C305 C308 1.511(5) .
Cl1 Co1 2.4651(6) 7_565
C1SA C1SB 0.88(2) .
C1SA C2SA 1.52(2) .
C1SA C2SB 1.974(15) .
C2SA C1SB 0.78(2) .
C2SA C2SB 0.904(13) .
C2SA O1SA 1.559(14) .
O1SA C2SB 1.004(11) .
O1SA O1SB 1.258(13) .
C1SB C2SB 1.53(2) .
C2SB O1SB 1.463(15) .
O1SB O5SB 1.79(2) .
O2S C3S 1.423(10) .
C3S C3S 1.526(9) 5_557
N5 O4S 0.980(8) .
N5 O3S 1.076(12) .
N5 O5SB 1.25(2) .
N5 N5 1.28(2) 7_565
N5 O5SA 1.50(2) .
N5 O5SB 1.85(2) 7_565
O3S O4S 1.707(12) .
O4S N5 0.980(8) 7_565
O4S O3S 1.707(12) 7_565
O5SA O5SB 0.80(2) .
O5SA O5SB 0.80(2) 7_565
O5SA N5 1.50(2) 7_565
O5SB O5SB 1.46(4) 7_565
O5SB N5 1.85(2) 7_565
