#------------------------------------------------------------------------------
#$Date: 2016-03-23 21:45:56 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179456 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/53/4335305.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_4335305
loop_
_publ_author_name
'Pilar Amo-Ochoa'
'Simone S. Alexandre'
'Samira Hribesh'
'Miguel A. Galindo'
'Oscar Castillo'
'Carlos J. Gómez-García'
'Andrew R. Pike'
'José M. Soler'
'Andrew Houlton'
'Ross W. Harrington'
'William Clegg'
'Félix Zamora'
_publ_contact_author
;
 Felix Zamora. Departamento de Quimica Inorganica.
 Universidad Autonoma de Madrid, E-28049 Madrid, Spain
;
_publ_contact_author_email       felix.zamora@uam.es
_publ_contact_author_fax         '+34-914 974 833'
_publ_contact_author_phone       '+34-914 973 962'
_publ_section_title
;
 Correction to Coordination Chemistry of 6-Thioguanine Derivatives with
 Cobalt: Toward Formation of Electrical Conductive One-Dimensional
 Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7306
_journal_page_last               7306
_journal_paper_doi               10.1021/ic401300u
_journal_volume                  52
_journal_year                    2013
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C30 H39 Co N15 O9 S3, 2 (N O3), 2 (H2 O)'
_chemical_formula_sum            'C30 H43 Co N17 O17 S3'
_chemical_formula_weight         1068.92
_chemical_name_systematic
;
[tris(6-thioguanosine-k2N,S)cobalt(III)] dinitrate dihydrate
;
_space_group_IT_number           143
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   23.970(4)
_cell_length_b                   23.970(4)
_cell_length_c                   6.6297(11)
_cell_measurement_reflns_used    10941
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.20
_cell_measurement_theta_min      0.95
_cell_volume                     3298.8(10)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Rigaku CrystalClear'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type
'Crystal Logic diffractometer & Rigaku Saturn 724+ CCD'
_diffrn_measurement_method       'wide-frame ω scans'
_diffrn_radiation_monochromator  'silicon double crystal'
_diffrn_radiation_source         'Diamond Light Source beamline I19'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0799
_diffrn_reflns_av_sigmaI/netI    0.1092
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            10941
_diffrn_reflns_theta_full        24.20
_diffrn_reflns_theta_max         24.20
_diffrn_reflns_theta_min         0.95
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.9885
_exptl_absorpt_correction_T_min  0.9829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       plate
_exptl_crystal_F_000             1659
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.350
_refine_diff_density_min         -0.787
_refine_diff_density_rms         0.166
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.20(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         6189
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.1022
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2615
_refine_ls_wR_factor_ref         0.2785
_reflns_number_gt                5148
_reflns_number_total             6189
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401300u_si_001_3.cif
_cod_data_source_block           compound-3
_cod_original_cell_volume        3298.8(14)
_cod_database_code               4335305
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, 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 0.6667 0.3333 0.5141(3) 0.0363(5) Uani 1 3 d S
N1 N 0.8552(3) 0.4865(3) 0.3050(11) 0.0395(15) Uani 1 1 d .
H1 H 0.8705 0.4789 0.1942 0.047 Uiso 1 1 calc R
N2 N 0.9420(4) 0.5897(3) 0.2992(14) 0.053(2) Uani 1 1 d .
H2B H 0.9547 0.5799 0.1867 0.064 Uiso 1 1 calc R
H2A H 0.9647 0.6285 0.3511 0.064 Uiso 1 1 calc R
C2 C 0.8886(4) 0.5457(4) 0.3908(13) 0.0401(17) Uani 1 1 d .
N3 N 0.8704(4) 0.5633(4) 0.5642(11) 0.0439(16) Uani 1 1 d .
C4 C 0.8166(3) 0.5144(3) 0.6405(13) 0.0333(15) Uani 1 1 d .
C5 C 0.7818(4) 0.4552(4) 0.5556(12) 0.0359(16) Uani 1 1 d .
S6 S 0.75435(11) 0.36443(11) 0.2834(3) 0.0439(5) Uani 1 1 d .
C6 C 0.7999(4) 0.4389(4) 0.3814(13) 0.0405(18) Uani 1 1 d .
N7 N 0.7254(4) 0.4174(4) 0.6699(11) 0.0421(16) Uani 1 1 d .
C8 C 0.7287(5) 0.4549(4) 0.8197(15) 0.048(2) Uani 1 1 d .
H8 H 0.6974 0.4425 0.9235 0.057 Uiso 1 1 calc R
N9 N 0.7830(4) 0.5139(3) 0.8064(11) 0.0400(15) Uani 1 1 d .
O10 O 0.7694(4) 0.5449(3) 1.1280(10) 0.0570(18) Uani 1 1 d .
C11 C 0.8036(6) 0.5682(4) 0.9521(13) 0.050(2) Uani 1 1 d .
H11 H 0.8505 0.5869 0.9817 0.060 Uiso 1 1 calc R
C12 C 0.7923(7) 0.6204(5) 0.8778(16) 0.062(3) Uani 1 1 d .
H12A H 0.7535 0.6029 0.7913 0.074 Uiso 1 1 calc R
H12B H 0.8299 0.6531 0.8010 0.074 Uiso 1 1 calc R
C13 C 0.7827(6) 0.6490(5) 1.0756(15) 0.054(2) Uani 1 1 d .
H13 H 0.7502 0.6631 1.0560 0.065 Uiso 1 1 calc R
C14 C 0.7572(5) 0.5918(4) 1.2230(13) 0.0449(19) Uani 1 1 d .
H14 H 0.7827 0.6066 1.3508 0.054 Uiso 1 1 calc R
C15 C 0.6895(7) 0.5638(6) 1.271(3) 0.090(5) Uani 1 1 d .
H15A H 0.6830 0.5951 1.3510 0.108 Uiso 1 1 calc R
H15B H 0.6756 0.5249 1.3553 0.108 Uiso 1 1 calc R
O16 O 0.6487(7) 0.5459(5) 1.085(4) 0.175(10) Uani 1 1 d .
H16 H 0.6339 0.5715 1.0565 0.262 Uiso 1 1 d .
O17 O 0.8423(5) 0.7012(4) 1.1351(16) 0.089(3) Uani 1 1 d .
H17 H 0.8364 0.7109 1.2584 0.134 Uiso 1 1 d .
Co2 Co 1.0000 0.0000 -0.6998(3) 0.0339(4) Uani 1 3 d S
S26 S 0.96211(11) 0.05403(11) -0.9328(3) 0.0486(6) Uani 1 1 d .
N21 N 1.0093(3) 0.1832(3) -0.8871(10) 0.0384(15) Uani 1 1 d .
H21 H 0.9889 0.1831 -0.9977 0.046 Uiso 1 1 calc R
N22 N 1.0499(4) 0.2924(4) -0.8721(14) 0.058(2) Uani 1 1 d .
H22B H 1.0724 0.3304 -0.8145 0.069 Uiso 1 1 calc R
H22A H 1.0296 0.2887 -0.9864 0.069 Uiso 1 1 calc R
C22 C 1.0465(4) 0.2416(4) -0.7883(14) 0.0442(19) Uani 1 1 d .
N23 N 1.0766(4) 0.2458(4) -0.6159(11) 0.0439(16) Uani 1 1 d .
C24 C 1.0714(4) 0.1904(4) -0.5486(11) 0.0355(16) Uani 1 1 d .
C25 C 1.0369(4) 0.1327(4) -0.6405(12) 0.0350(15) Uani 1 1 d .
C26 C 1.0026(3) 0.1256(4) -0.8209(13) 0.0421(19) Uani 1 1 d .
N27 N 1.0418(3) 0.0850(3) -0.5414(11) 0.0370(13) Uani 1 1 d .
C28 C 1.0794(4) 0.1152(4) -0.3848(12) 0.0387(17) Uani 1 1 d .
H28 H 1.0931 0.0951 -0.2884 0.046 Uiso 1 1 calc R
N29 N 1.0967(3) 0.1808(3) -0.3797(11) 0.0408(15) Uani 1 1 d .
O30 O 1.1941(3) 0.2788(3) -0.3301(12) 0.0596(18) Uani 1 1 d .
C31 C 1.1371(4) 0.2319(5) -0.2376(13) 0.046(2) Uani 1 1 d .
H31 H 1.1126 0.2528 -0.1877 0.055 Uiso 1 1 calc R
C32 C 1.1590(4) 0.2080(4) -0.0557(14) 0.0418(18) Uani 1 1 d .
H32A H 1.1689 0.2369 0.0618 0.050 Uiso 1 1 calc R
H32B H 1.1259 0.1637 -0.0169 0.050 Uiso 1 1 calc R
C33 C 1.2194(4) 0.2099(5) -0.1366(15) 0.051(2) Uani 1 1 d .
H33 H 1.2084 0.1673 -0.1959 0.061 Uiso 1 1 calc R
C34 C 1.2436(4) 0.2605(6) -0.2965(18) 0.063(3) Uani 1 1 d .
H34 H 1.2842 0.2990 -0.2492 0.075 Uiso 1 1 calc R
C35 C 1.2552(6) 0.2396(7) -0.4956(18) 0.070(3) Uani 1 1 d .
H35A H 1.2883 0.2268 -0.4805 0.084 Uiso 1 1 calc R
H35B H 1.2149 0.2014 -0.5423 0.084 Uiso 1 1 calc R
O36 O 1.2754(4) 0.2880(5) -0.6393(13) 0.075(2) Uani 1 1 d .
H36 H 1.2542 0.3069 -0.6354 0.112 Uiso 1 1 d .
O37 O 1.2667(4) 0.2274(4) 0.0197(11) 0.067(2) Uani 1 1 d .
H37 H 1.2516 0.2380 0.1318 0.101 Uiso 1 1 d .
Co3 Co 1.3333 0.6667 -0.7245(3) 0.0531(6) Uani 1 3 d S
N41 N 1.1188(6) 0.5741(5) -0.6355(13) 0.065(2) Uani 1 1 d .
H41 H 1.1047 0.5884 -0.5369 0.078 Uiso 1 1 calc R
N42 N 1.0136(5) 0.4987(6) -0.7057(18) 0.076(3) Uani 1 1 d .
H42B H 1.0019 0.5109 -0.5961 0.091 Uiso 1 1 calc R
H42A H 0.9843 0.4678 -0.7817 0.091 Uiso 1 1 calc R
C42 C 1.0773(5) 0.5277(5) -0.7580(17) 0.054(2) Uani 1 1 d .
C44 C 1.1568(5) 0.5338(5) -0.9544(16) 0.053(2) Uani 1 1 d .
C45 C 1.2007(5) 0.5786(6) -0.8298(15) 0.053(2) Uani 1 1 d .
S46 S 1.2435(2) 0.65719(17) -0.5175(5) 0.0786(9) Uani 1 1 d .
C46 C 1.1828(6) 0.5991(5) -0.6641(17) 0.061(3) Uani 1 1 d .
N47 N 1.2625(5) 0.5991(4) -0.9006(13) 0.062(2) Uani 1 1 d .
C48 C 1.2550(5) 0.5651(5) -1.0704(16) 0.056(2) Uani 1 1 d .
H48 H 1.2893 0.5693 -1.1533 0.067 Uiso 1 1 calc R
N49 N 1.1900(5) 0.5231(4) -1.1066(13) 0.056(2) Uani 1 1 d .
O50 O 1.1088(4) 0.4781(4) -1.3477(13) 0.0620(18) Uani 1 1 d .
C51 C 1.1666(5) 0.4838(5) -1.2858(17) 0.056(2) Uani 1 1 d .
H51 H 1.1990 0.5050 -1.3959 0.067 Uiso 1 1 calc R
C52 C 1.1565(6) 0.4157(5) -1.250(2) 0.066(3) Uani 1 1 d .
H52A H 1.1394 0.3989 -1.1140 0.079 Uiso 1 1 calc R
H52B H 1.1962 0.4136 -1.2747 0.079 Uiso 1 1 calc R
C53 C 1.1051(6) 0.3815(6) -1.4185(19) 0.064(3) Uani 1 1 d .
H53 H 1.0787 0.3340 -1.3957 0.077 Uiso 1 1 calc R
N43 N 1.0910(4) 0.5036(5) -0.9210(13) 0.056(2) Uani 1 1 d .
C54 C 1.0650(6) 0.4129(6) -1.4176(18) 0.065(3) Uani 1 1 d .
H54 H 1.0535 0.4158 -1.5606 0.078 Uiso 1 1 calc R
C55 C 1.0047(7) 0.3854(9) -1.296(2) 0.085(4) Uani 1 1 d .
H55A H 0.9852 0.4131 -1.3113 0.102 Uiso 1 1 calc R
H55B H 0.9737 0.3421 -1.3484 0.102 Uiso 1 1 calc R
O56 O 1.0157(4) 0.3805(5) -1.0894(14) 0.079(2) Uani 1 1 d .
H56 H 1.0362 0.4178 -1.0426 0.119 Uiso 1 1 d .
O57 O 1.1355(4) 0.3971(4) -1.6225(17) 0.079(2) Uani 1 1 d .
H57 H 1.1660 0.3888 -1.6250 0.119 Uiso 1 1 d .
N60 N 1.0242(11) 0.5840(11) -0.234(4) 0.131(6) Uiso 1 1 d .
O61 O 1.0010(13) 0.5901(11) -0.088(3) 0.188(10) Uani 1 1 d .
O62 O 0.9828(8) 0.5242(7) -0.3113(18) 0.110(4) Uani 1 1 d .
O63 O 1.0763(8) 0.6213(9) -0.333(3) 0.140(6) Uani 1 1 d .
N70 N 0.9447(5) 0.1913(5) -1.3772(18) 0.069(3) Uani 1 1 d .
O71 O 0.9787(4) 0.2234(4) -1.2370(12) 0.071(2) Uani 1 1 d .
O72 O 0.9319(5) 0.2182(7) -1.5130(14) 0.098(4) Uani 1 1 d .
O73 O 0.9232(8) 0.1338(6) -1.399(3) 0.159(8) Uani 1 1 d .
O1W O 1.2485(14) 0.3901(13) -0.640(5) 0.234(16) Uani 1 1 d .
H11W H 1.2311 0.3673 -0.5136 0.350 Uiso 1 1 d .
H12W H 1.2890 0.4271 -0.5971 0.350 Uiso 1 1 d .
O2W O 0.8874(11) 0.4531(8) -0.047(2) 0.151(7) Uani 1 1 d .
H21W H 0.8930 0.4200 -0.0307 0.227 Uiso 1 1 d .
H22W H 0.9101 0.4729 -0.1565 0.227 Uiso 1 1 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'
S S 0.1002 0.1169 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.2051 0.9239 '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
N7 Co1 N7 97.2(3) 3_665 .
N7 Co1 N7 97.2(3) 3_665 2_655
N7 Co1 N7 97.2(3) . 2_655
N7 Co1 S6 91.1(2) 3_665 .
N7 Co1 S6 87.2(2) . .
N7 Co1 S6 169.9(2) 2_655 .
N7 Co1 S6 87.2(2) 3_665 3_665
N7 Co1 S6 169.9(2) . 3_665
N7 Co1 S6 91.1(2) 2_655 3_665
S6 Co1 S6 83.65(10) . 3_665
N7 Co1 S6 169.9(2) 3_665 2_655
N7 Co1 S6 91.1(2) . 2_655
N7 Co1 S6 87.2(2) 2_655 2_655
S6 Co1 S6 83.65(10) . 2_655
S6 Co1 S6 83.65(10) 3_665 2_655
C6 N1 C2 123.1(7) . .
C6 N1 H1 118.5 . .
C2 N1 H1 118.5 . .
C2 N2 H2B 120.0 . .
C2 N2 H2A 120.0 . .
H2B N2 H2A 120.0 . .
N2 C2 N1 117.9(7) . .
N2 C2 N3 117.9(8) . .
N1 C2 N3 124.2(7) . .
C4 N3 C2 111.4(7) . .
N3 C4 C5 125.4(8) . .
N3 C4 N9 128.6(7) . .
C5 C4 N9 105.9(7) . .
C4 C5 C6 122.4(8) . .
C4 C5 N7 109.8(7) . .
C6 C5 N7 127.7(8) . .
C6 S6 Co1 94.9(3) . .
N1 C6 C5 113.4(7) . .
N1 C6 S6 126.5(7) . .
C5 C6 S6 120.1(7) . .
C8 N7 C5 104.9(7) . .
C8 N7 Co1 145.3(7) . .
C5 N7 Co1 108.9(5) . .
N7 C8 N9 111.0(8) . .
N7 C8 H8 124.5 . .
N9 C8 H8 124.5 . .
C4 N9 C8 108.4(7) . .
C4 N9 C11 125.4(8) . .
C8 N9 C11 126.1(8) . .
C11 O10 C14 111.5(7) . .
O10 C11 C12 107.5(8) . .
O10 C11 N9 109.0(8) . .
C12 C11 N9 113.5(8) . .
O10 C11 H11 108.9 . .
C12 C11 H11 108.9 . .
N9 C11 H11 108.9 . .
C11 C12 C13 102.8(8) . .
C11 C12 H12A 111.2 . .
C13 C12 H12A 111.2 . .
C11 C12 H12B 111.2 . .
C13 C12 H12B 111.2 . .
H12A C12 H12B 109.1 . .
O17 C13 C14 112.9(9) . .
O17 C13 C12 108.8(9) . .
C14 C13 C12 102.9(7) . .
O17 C13 H13 110.7 . .
C14 C13 H13 110.7 . .
C12 C13 H13 110.7 . .
O10 C14 C15 110.7(9) . .
O10 C14 C13 105.8(7) . .
C15 C14 C13 114.0(10) . .
O10 C14 H14 108.7 . .
C15 C14 H14 108.7 . .
C13 C14 H14 108.7 . .
C14 C15 O16 111.7(15) . .
C14 C15 H15A 109.3 . .
O16 C15 H15A 109.3 . .
C14 C15 H15B 109.3 . .
O16 C15 H15B 109.3 . .
H15A C15 H15B 108.0 . .
C15 O16 H16 114.5 . .
C13 O17 H17 105.6 . .
N27 Co2 N27 96.2(3) . 2_645
N27 Co2 N27 96.2(3) . 3_765
N27 Co2 N27 96.2(3) 2_645 3_765
N27 Co2 S26 170.3(2) . 2_645
N27 Co2 S26 85.6(2) 2_645 2_645
N27 Co2 S26 93.00(19) 3_765 2_645
N27 Co2 S26 85.6(2) . .
N27 Co2 S26 93.00(19) 2_645 .
N27 Co2 S26 170.3(2) 3_765 .
S26 Co2 S26 84.82(10) 2_645 .
N27 Co2 S26 93.00(19) . 3_765
N27 Co2 S26 170.3(2) 2_645 3_765
N27 Co2 S26 85.6(2) 3_765 3_765
S26 Co2 S26 84.82(10) 2_645 3_765
S26 Co2 S26 84.82(10) . 3_765
C26 S26 Co2 94.8(3) . .
C26 N21 C22 123.5(6) . .
C26 N21 H21 118.2 . .
C22 N21 H21 118.2 . .
C22 N22 H22B 120.0 . .
C22 N22 H22A 120.0 . .
H22B N22 H22A 120.0 . .
N22 C22 N23 121.2(9) . .
N22 C22 N21 116.6(8) . .
N23 C22 N21 122.2(7) . .
C22 N23 C24 115.5(8) . .
N29 C24 N23 128.0(8) . .
N29 C24 C25 107.4(7) . .
N23 C24 C25 124.6(8) . .
C24 C25 N27 111.9(7) . .
C24 C25 C26 121.9(7) . .
N27 C25 C26 126.2(7) . .
N21 C26 C25 112.2(7) . .
N21 C26 S26 127.3(6) . .
C25 C26 S26 120.5(7) . .
C28 N27 C25 103.8(7) . .
C28 N27 Co2 143.2(6) . .
C25 N27 Co2 112.3(5) . .
N27 C28 N29 111.4(7) . .
N27 C28 H28 124.3 . .
N29 C28 H28 124.3 . .
C24 N29 C28 105.3(7) . .
C24 N29 C31 124.1(7) . .
C28 N29 C31 130.5(7) . .
C31 O30 C34 107.6(8) . .
O30 C31 N29 111.1(7) . .
O30 C31 C32 105.4(7) . .
N29 C31 C32 113.6(8) . .
O30 C31 H31 108.8 . .
N29 C31 H31 108.8 . .
C32 C31 H31 108.8 . .
C33 C32 C31 102.1(7) . .
C33 C32 H32A 111.4 . .
C31 C32 H32A 111.4 . .
C33 C32 H32B 111.4 . .
C31 C32 H32B 111.4 . .
H32A C32 H32B 109.2 . .
O37 C33 C34 110.3(8) . .
O37 C33 C32 110.8(8) . .
C34 C33 C32 104.6(8) . .
O37 C33 H33 110.4 . .
C34 C33 H33 110.4 . .
C32 C33 H33 110.4 . .
O30 C34 C35 106.3(9) . .
O30 C34 C33 107.8(8) . .
C35 C34 C33 114.8(11) . .
O30 C34 H34 109.3 . .
C35 C34 H34 109.3 . .
C33 C34 H34 109.3 . .
O36 C35 C34 112.0(12) . .
O36 C35 H35A 109.2 . .
C34 C35 H35A 109.2 . .
O36 C35 H35B 109.2 . .
C34 C35 H35B 109.2 . .
H35A C35 H35B 107.9 . .
C35 O36 H36 112.3 . .
C33 O37 H37 107.8 . .
N47 Co3 N47 90.2(3) 3_775 .
N47 Co3 N47 90.2(3) 3_775 2_755
N47 Co3 N47 90.2(3) . 2_755
N47 Co3 S46 93.6(3) 3_775 .
N47 Co3 S46 84.4(3) . .
N47 Co3 S46 173.4(3) 2_755 .
N47 Co3 S46 84.4(3) 3_775 3_775
N47 Co3 S46 173.4(3) . 3_775
N47 Co3 S46 93.6(3) 2_755 3_775
S46 Co3 S46 92.05(13) . 3_775
N47 Co3 S46 173.4(3) 3_775 2_755
N47 Co3 S46 93.6(3) . 2_755
N47 Co3 S46 84.4(3) 2_755 2_755
S46 Co3 S46 92.05(13) . 2_755
S46 Co3 S46 92.05(13) 3_775 2_755
C42 N41 C46 119.4(9) . .
C42 N41 H41 120.3 . .
C46 N41 H41 120.3 . .
C42 N42 H42B 120.0 . .
C42 N42 H42A 120.0 . .
H42B N42 H42A 120.0 . .
N41 C42 N43 127.5(10) . .
N41 C42 N42 116.6(10) . .
N43 C42 N42 115.9(10) . .
C45 C44 N49 107.6(9) . .
C45 C44 N43 123.4(9) . .
N49 C44 N43 128.9(10) . .
C44 C45 C46 121.5(10) . .
C44 C45 N47 110.1(8) . .
C46 C45 N47 128.3(11) . .
C46 S46 Co3 96.1(4) . .
N41 C46 C45 116.6(10) . .
N41 C46 S46 126.1(9) . .
C45 C46 S46 117.2(10) . .
C48 N47 C45 105.9(9) . .
C48 N47 Co3 140.2(8) . .
C45 N47 Co3 114.0(7) . .
N47 C48 N49 110.1(9) . .
N47 C48 H48 125.0 . .
N49 C48 H48 125.0 . .
C44 N49 C48 106.3(9) . .
C44 N49 C51 130.4(9) . .
C48 N49 C51 122.9(9) . .
C51 O50 C54 110.4(8) . .
O50 C51 N49 110.6(8) . .
O50 C51 C52 108.7(9) . .
N49 C51 C52 111.6(10) . .
O50 C51 H51 108.6 . .
N49 C51 H51 108.6 . .
C52 C51 H51 108.6 . .
C51 C52 C53 96.4(10) . .
C51 C52 H52A 112.5 . .
C53 C52 H52A 112.5 . .
C51 C52 H52B 112.5 . .
C53 C52 H52B 112.5 . .
H52A C52 H52B 110.0 . .
C54 C53 O57 103.5(10) . .
C54 C53 C52 105.8(9) . .
O57 C53 C52 111.1(10) . .
C54 C53 H53 112.0 . .
O57 C53 H53 112.0 . .
C52 C53 H53 112.0 . .
C42 N43 C44 111.3(9) . .
O50 C54 C53 104.1(9) . .
O50 C54 C55 108.7(11) . .
C53 C54 C55 120.6(11) . .
O50 C54 H54 107.6 . .
C53 C54 H54 107.6 . .
C55 C54 H54 107.6 . .
O56 C55 C54 112.5(11) . .
O56 C55 H55A 109.1 . .
C54 C55 H55A 109.1 . .
O56 C55 H55B 109.1 . .
C54 C55 H55B 109.1 . .
H55A C55 H55B 107.8 . .
C55 O56 H56 107.7 . .
C53 O57 H57 109.2 . .
O61 N60 O63 134(2) . .
O61 N60 O62 108(2) . .
O63 N60 O62 118(2) . .
O73 N70 O71 125.3(17) . .
O73 N70 O72 115.5(16) . .
O71 N70 O72 119.2(12) . .
H11W O1W H12W 102.2 . .
H21W O2W H22W 105.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 N7 2.067(8) 3_665
Co1 N7 2.067(8) .
Co1 N7 2.067(8) 2_655
Co1 S6 2.397(2) .
Co1 S6 2.397(2) 3_665
Co1 S6 2.397(2) 2_655
N1 C6 1.343(12) .
N1 C2 1.357(11) .
N1 H1 0.8800 .
N2 C2 1.331(11) .
N2 H2B 0.8800 .
N2 H2A 0.8800 .
C2 N3 1.368(11) .
N3 C4 1.334(11) .
C4 C5 1.358(11) .
C4 N9 1.359(11) .
C5 C6 1.358(12) .
C5 N7 1.413(11) .
S6 C6 1.689(9) .
N7 C8 1.314(12) .
C8 N9 1.365(13) .
C8 H8 0.9500 .
N9 C11 1.493(11) .
O10 C11 1.373(12) .
O10 C14 1.440(10) .
C11 C12 1.489(14) .
C11 H11 1.0000 .
C12 C13 1.550(13) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 O17 1.406(16) .
C13 C14 1.541(12) .
C13 H13 1.0000 .
C14 C15 1.448(17) .
C14 H14 1.0000 .
C15 O16 1.50(3) .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
O16 H16 0.8693 .
O17 H17 0.8807 .
Co2 N27 2.054(7) .
Co2 N27 2.054(7) 2_645
Co2 N27 2.054(7) 3_765
Co2 S26 2.463(2) 2_645
Co2 S26 2.463(2) .
Co2 S26 2.463(2) 3_765
S26 C26 1.664(9) .
N21 C26 1.381(12) .
N21 C22 1.390(12) .
N21 H21 0.8800 .
N22 C22 1.304(12) .
N22 H22B 0.8800 .
N22 H22A 0.8800 .
C22 N23 1.328(11) .
N23 C24 1.347(11) .
C24 N29 1.346(11) .
C24 C25 1.349(12) .
C25 N27 1.373(11) .
C25 C26 1.412(11) .
N27 C28 1.328(11) .
C28 N29 1.414(11) .
C28 H28 0.9500 .
N29 C31 1.462(11) .
O30 C31 1.403(11) .
O30 C34 1.473(14) .
C31 C32 1.535(12) .
C31 H31 1.0000 .
C32 C33 1.523(13) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 O37 1.435(11) .
C33 C34 1.493(15) .
C33 H33 1.0000 .
C34 C35 1.486(19) .
C34 H34 1.0000 .
C35 O36 1.387(15) .
C35 H35A 0.9900 .
C35 H35B 0.9900 .
O36 H36 0.8347 .
O37 H37 0.9144 .
Co3 N47 2.030(10) 3_775
Co3 N47 2.030(10) .
Co3 N47 2.030(10) 2_755
Co3 S46 2.467(4) .
Co3 S46 2.467(4) 3_775
Co3 S46 2.467(4) 2_755
N41 C42 1.334(16) .
N41 C46 1.353(17) .
N41 H41 0.8800 .
N42 C42 1.368(15) .
N42 H42B 0.8800 .
N42 H42A 0.8800 .
C42 N43 1.342(13) .
C44 C45 1.347(16) .
C44 N49 1.385(12) .
C44 N43 1.386(14) .
C45 C46 1.357(16) .
C45 N47 1.388(15) .
S46 C46 1.724(12) .
N47 C48 1.347(14) .
C48 N49 1.390(15) .
C48 H48 0.9500 .
N49 C51 1.444(14) .
O50 C51 1.384(14) .
O50 C54 1.456(15) .
C51 C52 1.546(16) .
C51 H51 1.0000 .
C52 C53 1.557(17) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C54 1.487(17) .
C53 O57 1.492(17) .
C53 H53 1.0000 .
C54 C55 1.491(19) .
C54 H54 1.0000 .
C55 O56 1.410(18) .
C55 H55A 0.9900 .
C55 H55B 0.9900 .
O56 H56 0.8355 .
O57 H57 0.8472 .
N60 O61 1.16(3) .
N60 O63 1.29(3) .
N60 O62 1.37(3) .
N70 O73 1.213(17) .
N70 O71 1.222(14) .
N70 O72 1.233(16) .
O1W H11W 0.9726 .
O1W H12W 0.9734 .
O2W H21W 0.8740 .
O2W H22W 0.8883 .
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
N1 H1 O2W 0.88 1.83 2.703(14) 169.8 .
N2 H2B O61 0.88 2.08 2.926(16) 160.9 .
N2 H2A O36 0.88 2.00 2.832(12) 158.1 3_776
O16 H16 O56 0.87 1.98 2.813(16) 160.3 2_657
O17 H17 O72 0.88 2.02 2.841(14) 153.6 2_658
N21 H21 O71 0.88 1.94 2.748(11) 152.7 .
N22 H22B O57 0.88 2.01 2.846(14) 157.8 1_556
N22 H22A O71 0.88 2.19 2.946(13) 143.8 .
O36 H36 O1W 0.83 2.06 2.825(19) 151.3 .
O37 H37 O36 0.91 1.84 2.637(12) 144.5 1_556
N41 H41 O63 0.88 1.86 2.737(15) 178.0 .
N42 H42B O62 0.88 2.01 2.865(16) 165.0 .
O56 H56 N43 0.84 1.98 2.808(14) 174.0 .
O57 H57 O1W 0.85 1.97 2.80(2) 167.4 1_554
O1W H11W O30 0.97 2.21 3.09(2) 150.0 .
O1W H12W O63 0.97 2.59 3.38(4) 138.9 2_755
O2W H21W O16 0.87 1.87 2.71(2) 162.3 3_664
O2W H22W O62 0.89 1.86 2.70(2) 157.6 .
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
C6 N1 C2 N2 -178.4(9) .
C6 N1 C2 N3 0.8(13) .
N2 C2 N3 C4 -179.3(8) .
N1 C2 N3 C4 1.4(12) .
C2 N3 C4 C5 -2.6(11) .
C2 N3 C4 N9 -177.8(8) .
N3 C4 C5 C6 1.7(13) .
N9 C4 C5 C6 177.8(7) .
N3 C4 C5 N7 -175.6(7) .
N9 C4 C5 N7 0.5(9) .
N7 Co1 S6 C6 -105.8(4) 3_665
N7 Co1 S6 C6 -8.6(4) .
N7 Co1 S6 C6 107.9(12) 2_655
S6 Co1 S6 C6 167.1(3) 3_665
S6 Co1 S6 C6 82.8(3) 2_655
C2 N1 C6 C5 -1.9(12) .
C2 N1 C6 S6 178.7(7) .
C4 C5 C6 N1 0.7(12) .
N7 C5 C6 N1 177.5(7) .
C4 C5 C6 S6 -179.8(6) .
N7 C5 C6 S6 -3.0(12) .
Co1 S6 C6 N1 -172.1(7) .
Co1 S6 C6 C5 8.5(7) .
C4 C5 N7 C8 -0.7(9) .
C6 C5 N7 C8 -177.8(8) .
C4 C5 N7 Co1 171.1(5) .
C6 C5 N7 Co1 -6.0(10) .
N7 Co1 N7 C8 -94.8(9) 3_665
N7 Co1 N7 C8 3.5(11) 2_655
S6 Co1 N7 C8 174.4(11) .
S6 Co1 N7 C8 149.5(10) 3_665
S6 Co1 N7 C8 90.9(11) 2_655
N7 Co1 N7 C5 99.3(7) 3_665
N7 Co1 N7 C5 -162.5(5) 2_655
S6 Co1 N7 C5 8.5(5) .
S6 Co1 N7 C5 -16.5(15) 3_665
S6 Co1 N7 C5 -75.1(5) 2_655
C5 N7 C8 N9 0.6(10) .
Co1 N7 C8 N9 -165.7(8) .
N3 C4 N9 C8 175.8(8) .
C5 C4 N9 C8 -0.1(9) .
N3 C4 N9 C11 -6.0(13) .
C5 C4 N9 C11 178.1(8) .
N7 C8 N9 C4 -0.3(10) .
N7 C8 N9 C11 -178.5(8) .
C14 O10 C11 C12 -23.5(12) .
C14 O10 C11 N9 -146.9(8) .
C4 N9 C11 O10 -162.0(8) .
C8 N9 C11 O10 15.9(13) .
C4 N9 C11 C12 78.3(12) .
C8 N9 C11 C12 -103.9(11) .
O10 C11 C12 C13 31.2(12) .
N9 C11 C12 C13 151.8(9) .
C11 C12 C13 O17 93.3(11) .
C11 C12 C13 C14 -26.6(12) .
C11 O10 C14 C15 129.1(12) .
C11 O10 C14 C13 5.2(12) .
O17 C13 C14 O10 -103.0(9) .
C12 C13 C14 O10 14.1(11) .
O17 C13 C14 C15 135.2(11) .
C12 C13 C14 C15 -107.8(11) .
O10 C14 C15 O16 -65.7(12) .
C13 C14 C15 O16 53.4(11) .
N27 Co2 S26 C26 6.1(3) .
N27 Co2 S26 C26 102.1(4) 2_645
S26 Co2 S26 C26 -172.6(3) 2_645
S26 Co2 S26 C26 -87.3(3) 3_765
C26 N21 C22 N22 177.9(8) .
C26 N21 C22 N23 -2.9(13) .
N22 C22 N23 C24 -177.7(8) .
N21 C22 N23 C24 3.2(12) .
C22 N23 C24 N29 -179.9(8) .
C22 N23 C24 C25 -1.9(12) .
N29 C24 C25 N27 -3.4(9) .
N23 C24 C25 N27 178.2(7) .
N29 C24 C25 C26 178.5(7) .
N23 C24 C25 C26 0.2(12) .
C22 N21 C26 C25 1.0(11) .
C22 N21 C26 S26 -177.1(7) .
C24 C25 C26 N21 0.3(11) .
N27 C25 C26 N21 -177.5(7) .
C24 C25 C26 S26 178.6(6) .
N27 C25 C26 S26 0.8(12) .
Co2 S26 C26 N21 172.6(7) .
Co2 S26 C26 C25 -5.4(7) .
C24 C25 N27 C28 0.8(9) .
C26 C25 N27 C28 178.8(8) .
C24 C25 N27 Co2 -172.2(5) .
C26 C25 N27 Co2 5.8(10) .
N27 Co2 N27 C28 92.1(8) 2_645
N27 Co2 N27 C28 -4.9(10) 3_765
S26 Co2 N27 C28 -175.3(9) .
S26 Co2 N27 C28 -90.8(9) 3_765
N27 Co2 N27 C25 -99.3(6) 2_645
N27 Co2 N27 C25 163.7(5) 3_765
S26 Co2 N27 C25 -6.7(5) .
S26 Co2 N27 C25 77.8(5) 3_765
C25 N27 C28 N29 2.0(9) .
Co2 N27 C28 N29 171.2(7) .
N23 C24 N29 C28 -177.3(8) .
C25 C24 N29 C28 4.4(9) .
N23 C24 N29 C31 -1.4(13) .
C25 C24 N29 C31 -179.7(7) .
N27 C28 N29 C24 -4.1(9) .
N27 C28 N29 C31 -179.7(8) .
C34 O30 C31 N29 -92.2(9) .
C34 O30 C31 C32 31.3(10) .
C24 N29 C31 O30 -62.2(11) .
C28 N29 C31 O30 112.6(10) .
C24 N29 C31 C32 179.2(8) .
C28 N29 C31 C32 -6.0(13) .
O30 C31 C32 C33 -36.0(9) .
N29 C31 C32 C33 85.9(8) .
C31 C32 C33 O37 145.2(8) .
C31 C32 C33 C34 26.5(9) .
C31 O30 C34 C35 109.4(9) .
C31 O30 C34 C33 -14.1(11) .
O37 C33 C34 O30 -128.2(9) .
C32 C33 C34 O30 -9.1(11) .
O37 C33 C34 C35 113.6(10) .
C32 C33 C34 C35 -127.3(9) .
O30 C34 C35 O36 58.9(11) .
C33 C34 C35 O36 177.9(8) .
C46 N41 C42 N43 -4.2(17) .
C46 N41 C42 N42 171.7(10) .
N49 C44 C45 C46 -179.5(10) .
N43 C44 C45 C46 -2.4(16) .
N49 C44 C45 N47 1.6(12) .
N43 C44 C45 N47 178.8(9) .
N47 Co3 S46 C46 90.5(5) 3_775
N47 Co3 S46 C46 0.7(5) .
S46 Co3 S46 C46 175.1(4) 3_775
S46 Co3 S46 C46 -92.8(4) 2_755
C42 N41 C46 C45 5.7(15) .
C42 N41 C46 S46 -177.9(9) .
C44 C45 C46 N41 -2.7(16) .
N47 C45 C46 N41 175.9(10) .
C44 C45 C46 S46 -179.4(8) .
N47 C45 C46 S46 -0.8(16) .
Co3 S46 C46 N41 -176.5(9) .
Co3 S46 C46 C45 -0.2(9) .
C44 C45 N47 C48 -0.5(12) .
C46 C45 N47 C48 -179.2(11) .
C44 C45 N47 Co3 -179.8(7) .
C46 C45 N47 Co3 1.5(14) .
N47 Co3 N47 C48 86.4(10) 3_775
N47 Co3 N47 C48 -3.8(11) 2_755
S46 Co3 N47 C48 -180.0(12) .
S46 Co3 N47 C48 -88.3(12) 2_755
N47 Co3 N47 C45 -94.7(9) 3_775
N47 Co3 N47 C45 175.0(8) 2_755
S46 Co3 N47 C45 -1.1(7) .
S46 Co3 N47 C45 90.6(7) 2_755
C45 N47 C48 N49 -0.8(12) .
Co3 N47 C48 N49 178.1(8) .
C45 C44 N49 C48 -2.1(11) .
N43 C44 N49 C48 -179.0(10) .
C45 C44 N49 C51 -174.8(10) .
N43 C44 N49 C51 8.3(18) .
N47 C48 N49 C44 1.8(12) .
N47 C48 N49 C51 175.2(9) .
C54 O50 C51 N49 -140.4(9) .
C54 O50 C51 C52 -17.6(12) .
C44 N49 C51 O50 27.5(15) .
C48 N49 C51 O50 -144.1(9) .
C44 N49 C51 C52 -93.6(13) .
C48 N49 C51 C52 94.7(12) .
O50 C51 C52 C53 33.0(11) .
N49 C51 C52 C53 155.2(9) .
C51 C52 C53 C54 -36.9(12) .
C51 C52 C53 O57 74.8(11) .
N41 C42 N43 C44 -0.7(15) .
N42 C42 N43 C44 -176.7(9) .
C45 C44 N43 C42 4.0(14) .
N49 C44 N43 C42 -179.5(10) .
C51 O50 C54 C53 -7.5(12) .
C51 O50 C54 C55 122.2(11) .
O57 C53 C54 O50 -87.7(10) .
C52 C53 C54 O50 29.2(12) .
O57 C53 C54 C55 150.1(12) .
C52 C53 C54 C55 -93.0(14) .
O50 C54 C55 O56 -62.4(16) .
C53 C54 C55 O56 57.5(18) .
