#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:07:49 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180223 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/09/7110926.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7110926
loop_
_publ_author_name
'Carlucci, Lucia'
'Ciani, Gianfranco'
'Proserpio, Davide M.'
'Rizzato, Silvia'
_publ_section_title
;
 Chiral packing of chiral quintuple layers polycatenated to give a
 three-dimensional network in the coordination polymer
 [Co5(bpe)9(H2O)8(SO4)4](SO4)·14H2O [bpe =
 1,2-bis(4-pyridyl)ethane]
;
_journal_issue                   14
_journal_name_full               'Chemical Communications'
_journal_page_first              1319
_journal_paper_doi               10.1039/b002021o
_journal_year                    2000
_chemical_formula_sum            'C108 H152 Co5 N18 O42 S5'
_chemical_formula_weight         2829.43
_space_group_IT_number           152
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 31 2"'
_symmetry_space_group_name_H-M   'P 31 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   13.690(2)
_cell_length_b                   13.690(2)
_cell_length_c                   63.880(9)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      2
_cell_volume                     10368(3)
_computing_molecular_graphics    SCHAKAL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      293(2)
_diffrn_detector_type            CCD_plate
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       SMART
_diffrn_measurement_method       omega-scan
_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  0.043
_diffrn_reflns_av_sigmaI/netI    0.029
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       71
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            61444
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        5.4
_exptl_absorpt_coefficient_mu    0.745
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'trigonal plate'
_exptl_crystal_F_000             4431
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.703
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.133
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     799
_refine_ls_number_reflns         9999
_refine_ls_number_restraints     330
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0921
_refine_ls_R_factor_obs          0.0880
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1510P)²+35.9190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2489
_refine_ls_wR_factor_obs         0.2458
_reflns_number_observed          9343
_reflns_number_total             9999
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b002021osup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      'P 31 2 1 (152)'
_cod_database_code               7110926
#BEGIN Tags that were not found in dictionaries:
_exptl_absorpt_correction_nazim  6.12
_diffrn_measurement_domega       0.30
_diffrn_measurement_rtime        30
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z+1/3'
'-x+y, -x, z+2/3'
'x-y, -y, -z+2/3'
'-x, -x+y, -z+1/3'
'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 0.24117(12) 0.0000 0.3333 0.0370(4) Uani 1 2 d S
Co2 Co 0.41821(10) 0.47851(9) 0.141383(17) 0.0314(3) Uani 1 1 d .
Co3 Co 0.14197(11) 0.48895(10) -0.062405(17) 0.0327(3) Uani 1 1 d .
O21L O 0.3366(6) 0.5725(6) 0.15121(10) 0.0494(16) Uani 1 1 d .
O31L O -0.0316(6) 0.4179(6) -0.05547(12) 0.0506(18) Uani 1 1 d .
O32L O 0.3117(6) 0.5627(6) -0.07214(10) 0.0424(15) Uani 1 1 d .
O33L O 0.0903(6) 0.4597(7) -0.09465(10) 0.0519(18) Uani 1 1 d .
N1 N -0.5998(6) 0.0000 0.3333 0.0398(17) Uani 1 2 d SGU
C11 C -0.5089(6) 0.0591(6) 0.34707(11) 0.0392(19) Uani 0.50 1 d PGU
H11 H -0.5152 0.0995 0.3582 0.047 Uiso 0.50 1 calc PR
C12 C -0.4089(7) 0.0573(11) 0.34398(16) 0.039(2) Uani 0.50 1 d PGU
H12 H -0.3483 0.0966 0.3530 0.047 Uiso 0.50 1 calc PR
C13 C -0.3998(9) -0.0038(12) 0.32733(16) 0.0404(19) Uani 0.50 1 d PGDU
C14 C -0.4907(9) -0.0629(11) 0.31376(15) 0.0402(19) Uani 0.50 1 d PGU
H14 H -0.4847 -0.1035 0.3027 0.048 Uiso 0.50 1 calc PR
C15 C -0.5907(7) -0.0610(6) 0.31685(10) 0.0397(18) Uani 0.50 1 d PGU
H15 H -0.6514 -0.1007 0.3078 0.048 Uiso 0.50 1 calc PR
C1A C -0.2872(12) -0.0023(17) 0.3246(3) 0.035(4) Uani 0.50 1 d PDU
H1A1 H -0.3008 -0.0659 0.3159 0.042 Uiso 0.50 1 calc PR
H1A2 H -0.2357 0.0658 0.3171 0.042 Uiso 0.50 1 calc PR
C2A C -0.2279(11) -0.0069(18) 0.3447(3) 0.037(5) Uani 0.50 1 d PDU
H2A1 H -0.2146 0.0556 0.3537 0.045 Uiso 0.50 1 calc PR
H2A2 H -0.2769 -0.0763 0.3522 0.045 Uiso 0.50 1 calc PR
N2 N 0.0816(5) 0.0000 0.3333 0.0373(15) Uani 1 2 d SGU
C21 C -0.0131(5) -0.0970(5) 0.33807(13) 0.0380(17) Uani 0.50 1 d PGU
H21 H -0.0110 -0.1637 0.3390 0.046 Uiso 0.50 1 calc PR
C22 C -0.1114(7) -0.0982(10) 0.34151(16) 0.0369(18) Uani 0.50 1 d PGU
H22 H -0.1764 -0.1656 0.3448 0.044 Uiso 0.50 1 calc PR
C23 C -0.1151(9) -0.0013(12) 0.34014(15) 0.0368(18) Uani 0.50 1 d PGDU
C24 C -0.0204(10) 0.0969(10) 0.33531(17) 0.0370(18) Uani 0.50 1 d PGU
H24 H -0.0230 0.1634 0.3344 0.044 Uiso 0.50 1 calc PR
C25 C 0.0779(8) 0.0981(6) 0.33187(13) 0.0378(17) Uani 0.50 1 d PGU
H25 H 0.1428 0.1654 0.3285 0.045 Uiso 0.50 1 calc PR
N3 N 0.2827(7) 0.0693(7) 0.30169(12) 0.0411(19) Uani 1 1 d .
C31 C 0.3743(9) 0.1735(8) 0.29781(14) 0.042(2) Uani 1 1 d .
H31 H 0.4179 0.2136 0.3093 0.050 Uiso 1 1 calc R
C32 C 0.4062(10) 0.2222(9) 0.27915(14) 0.047(2) Uani 1 1 d .
H32 H 0.4681 0.2946 0.2779 0.057 Uiso 1 1 calc R
C33 C 0.3450(11) 0.1627(9) 0.26119(14) 0.048(3) Uani 1 1 d .
C34 C 0.2555(9) 0.0594(10) 0.26440(16) 0.050(3) Uani 1 1 d .
H34 H 0.2126 0.0169 0.2531 0.060 Uiso 1 1 calc R
C35 C 0.2265(9) 0.0153(9) 0.28493(15) 0.046(2) Uani 1 1 d .
H35 H 0.1639 -0.0562 0.2866 0.055 Uiso 1 1 calc R
C1B C 0.3764(12) 0.2113(9) 0.23967(17) 0.059(3) Uani 1 1 d .
H1B1 H 0.4282 0.1896 0.2338 0.071 Uiso 1 1 calc R
H1B2 H 0.3088 0.1763 0.2311 0.071 Uiso 1 1 calc R
C2B C 0.428(2) 0.3336(11) 0.2375(2) 0.120(8) Uani 1 1 d .
H2B1 H 0.5054 0.3688 0.2423 0.143 Uiso 1 1 calc R
H2B2 H 0.3884 0.3592 0.2466 0.143 Uiso 1 1 calc R
N4 N 0.4226(7) 0.4417(6) 0.17417(12) 0.0403(19) Uani 1 1 d .
C41 C 0.5103(11) 0.4327(10) 0.18161(15) 0.059(3) Uani 1 1 d .
H41 H 0.5715 0.4503 0.1729 0.070 Uiso 1 1 calc R
C42 C 0.5105(15) 0.3977(12) 0.20183(18) 0.077(4) Uani 1 1 d .
H42 H 0.5715 0.3911 0.2063 0.092 Uiso 1 1 calc R
C43 C 0.4266(19) 0.3732(10) 0.21524(17) 0.091(6) Uani 1 1 d .
C44 C 0.3406(15) 0.3840(10) 0.20737(19) 0.076(5) Uani 1 1 d .
H44 H 0.2797 0.3661 0.2161 0.091 Uiso 1 1 calc R
C45 C 0.3361(10) 0.4209(10) 0.18653(17) 0.060(3) Uani 1 1 d .
H45 H 0.2765 0.4298 0.1820 0.072 Uiso 1 1 calc R
N5 N 0.5843(7) 0.6306(6) 0.14304(10) 0.0373(18) Uani 1 1 d .
C51 C 0.5972(9) 0.7187(9) 0.1554(2) 0.058(3) Uani 1 1 d .
H51 H 0.5378 0.7106 0.1637 0.070 Uiso 1 1 calc R
C52 C 0.6999(9) 0.8202(9) 0.15544(18) 0.057(3) Uani 1 1 d .
H52 H 0.7053 0.8791 0.1635 0.068 Uiso 1 1 calc R
C53 C 0.7894(9) 0.8377(8) 0.14474(16) 0.048(3) Uani 1 1 d .
C54 C 0.7724(10) 0.7439(10) 0.13201(17) 0.058(3) Uani 1 1 d .
H54 H 0.8306 0.7495 0.1236 0.070 Uiso 1 1 calc R
C55 C 0.6708(8) 0.6470(8) 0.13226(16) 0.040(2) Uani 1 1 d .
H55 H 0.6631 0.5877 0.1240 0.049 Uiso 1 1 calc R
C1C C 0.9007(10) 0.9447(11) 0.14625(19) 0.071(4) Uani 1 1 d .
H1C1 H 0.9587 0.9258 0.1493 0.085 Uiso 1 1 calc R
H1C2 H 0.8980 0.9885 0.1579 0.085 Uiso 1 1 calc R
C2C C 0.9348(11) 1.0185(11) 0.1264(2) 0.068(3) Uani 1 1 d .
H2C1 H 0.9398 0.9761 0.1147 0.082 Uiso 1 1 calc R
H2C2 H 0.8769 1.0374 0.1232 0.082 Uiso 1 1 calc R
N6 N 1.2517(6) 1.3232(7) 0.13688(12) 0.0413(19) Uani 1 1 d .
C61 C 1.1525(9) 1.3194(9) 0.1412(2) 0.062(3) Uani 1 1 d .
H61 H 1.1535 1.3836 0.1463 0.075 Uiso 1 1 calc R
C62 C 1.0477(9) 1.2191(11) 0.1382(2) 0.070(4) Uani 1 1 d .
H62 H 0.9811 1.2163 0.1423 0.084 Uiso 1 1 calc R
C63 C 1.0441(10) 1.1235(9) 0.12907(17) 0.058(3) Uani 1 1 d .
C64 C 1.1458(9) 1.1319(9) 0.12486(18) 0.051(3) Uani 1 1 d .
H64 H 1.1477 1.0711 0.1188 0.062 Uiso 1 1 calc R
C65 C 1.2466(8) 1.2299(8) 0.1295(2) 0.053(3) Uani 1 1 d .
H65 H 1.3139 1.2301 0.1273 0.063 Uiso 1 1 calc R
N7 N 0.4009(7) 0.5085(7) 0.10839(12) 0.0389(18) Uani 1 1 d .
C71 C 0.3110(12) 0.5218(12) 0.10155(18) 0.066(3) Uani 1 1 d .
H71 H 0.2616 0.5211 0.1116 0.079 Uiso 1 1 calc R
C72 C 0.2914(10) 0.5351(11) 0.08186(18) 0.061(3) Uani 1 1 d .
H72 H 0.2311 0.5455 0.0786 0.073 Uiso 1 1 calc R
C73 C 0.3610(9) 0.5336(10) 0.06567(15) 0.046(2) Uani 1 1 d .
C74 C 0.4520(9) 0.5206(9) 0.07260(16) 0.048(3) Uani 1 1 d .
H74 H 0.5025 0.5197 0.0630 0.058 Uiso 1 1 calc R
C75 C 0.4652(8) 0.5096(8) 0.09321(14) 0.039(2) Uani 1 1 d .
H75 H 0.5266 0.5019 0.0970 0.046 Uiso 1 1 calc R
C1D C 0.3453(11) 0.5420(13) 0.04330(16) 0.066(3) Uani 1 1 d .
H1D1 H 0.3192 0.4682 0.0372 0.079 Uiso 1 1 calc R
H1D2 H 0.4186 0.5926 0.0373 0.079 Uiso 1 1 calc R
C2D C 0.2644(14) 0.5825(15) 0.03637(17) 0.079(5) Uani 1 1 d .
H2D1 H 0.1964 0.5452 0.0448 0.095 Uiso 1 1 calc R
H2D2 H 0.2995 0.6630 0.0389 0.095 Uiso 1 1 calc R
N8 N 0.1848(7) 0.5166(7) -0.02979(12) 0.0400(19) Uani 1 1 d .
C81 C 0.2746(9) 0.6146(8) -0.02300(13) 0.040(2) Uani 1 1 d .
H81 H 0.3177 0.6690 -0.0329 0.048 Uiso 1 1 calc R
C82 C 0.3061(10) 0.6382(9) -0.00181(18) 0.055(3) Uani 1 1 d .
H82 H 0.3723 0.7031 0.0020 0.065 Uiso 1 1 calc R
C83 C 0.2333(11) 0.5593(12) 0.01373(17) 0.060(3) Uani 1 1 d .
C84 C 0.1426(11) 0.4592(11) 0.00633(17) 0.059(3) Uani 1 1 d .
H84 H 0.0949 0.4035 0.0157 0.071 Uiso 1 1 calc R
C85 C 0.1234(8) 0.4426(8) -0.01557(15) 0.041(2) Uani 1 1 d .
H85 H 0.0632 0.3744 -0.0201 0.049 Uiso 1 1 calc R
N9 N 0.1261(7) 0.3235(7) -0.06187(13) 0.044(2) Uani 1 1 d .
C91 C 0.0374(10) 0.2284(9) -0.0545(2) 0.062(3) Uani 1 1 d .
H91 H -0.0218 0.2330 -0.0484 0.074 Uiso 1 1 calc R
C92 C 0.0300(12) 0.1222(10) -0.0557(3) 0.080(4) Uani 1 1 d .
H92 H -0.0332 0.0593 -0.0502 0.096 Uiso 1 1 calc R
C93 C 0.1111(12) 0.1099(10) -0.0643(2) 0.069(3) Uani 1 1 d .
C94 C 0.2064(12) 0.2081(9) -0.0702(2) 0.070(4) Uani 1 1 d .
H94 H 0.2685 0.2039 -0.0749 0.084 Uiso 1 1 calc R
C95 C 0.2136(11) 0.3101(10) -0.06957(19) 0.060(3) Uani 1 1 d .
H95 H 0.2788 0.3730 -0.0744 0.072 Uiso 1 1 calc R
C1E C 0.0984(12) -0.0072(10) -0.0663(3) 0.088(5) Uani 1 1 d .
H1E1 H 0.0473 -0.0559 -0.0555 0.105 Uiso 1 1 calc R
H1E2 H 0.0648 -0.0389 -0.0798 0.105 Uiso 1 1 calc R
C2E C 0.2037(12) -0.0059(11) -0.0645(3) 0.081(4) Uani 1 1 d .
H2E1 H 0.2410 0.0317 -0.0516 0.098 Uiso 1 1 calc R
H2E2 H 0.2524 0.0362 -0.0761 0.098 Uiso 1 1 calc R
N10 N 0.1596(7) -0.3450(7) -0.06372(12) 0.0383(19) Uani 1 1 d .
C101 C 0.1124(9) -0.3112(9) -0.04939(15) 0.041(2) Uani 1 1 d .
H101 H 0.0694 -0.3616 -0.0389 0.050 Uiso 1 1 calc R
C102 C 0.1239(11) -0.2047(9) -0.04930(19) 0.058(3) Uani 1 1 d .
H102 H 0.0900 -0.1848 -0.0388 0.070 Uiso 1 1 calc R
C103 C 0.1848(10) -0.1291(9) -0.0646(2) 0.058(3) Uani 1 1 d .
C104 C 0.2295(11) -0.1661(9) -0.0795(2) 0.058(3) Uani 1 1 d .
H104 H 0.2686 -0.1184 -0.0906 0.070 Uiso 1 1 calc R
C105 C 0.2190(10) -0.2718(9) -0.07882(18) 0.052(3) Uani 1 1 d .
H105 H 0.2538 -0.2922 -0.0890 0.062 Uiso 1 1 calc R
S1 S 0.3438(3) 0.2730(3) 0.35218(5) 0.0619(8) Uani 1 1 d D
O11 O 0.3257(6) 0.1615(5) 0.34623(10) 0.0523(18) Uani 1 1 d D
O12 O 0.3427(8) 0.3390(8) 0.33433(14) 0.088(3) Uani 1 1 d D
O13 O 0.4564(8) 0.3362(9) 0.36257(17) 0.114(4) Uani 1 1 d D
O14 O 0.2572(9) 0.2576(10) 0.36764(17) 0.118(5) Uani 1 1 d D
S2 S 0.5642(2) 0.3305(2) 0.13066(3) 0.0432(6) Uani 1 1 d D
O21 O 0.4986(6) 0.3879(6) 0.13344(10) 0.0470(16) Uani 1 1 d D
O22 O 0.6384(7) 0.3500(7) 0.14849(11) 0.070(2) Uani 1 1 d D
O23 O 0.4825(8) 0.2069(6) 0.12835(13) 0.077(3) Uani 1 1 d D
O24 O 0.6316(6) 0.3725(7) 0.11161(10) 0.070(2) Uani 1 1 d D
S3 S 0.1080(14) 0.6144(13) 0.1239(2) 0.178(6) Uiso 0.50 1 d PD
O31 O 0.210(2) 0.701(2) 0.1128(5) 0.27(3) Uiso 0.50 1 d PD
O32 O 0.036(2) 0.525(2) 0.1084(4) 0.161(12) Uiso 0.50 1 d PD
O33 O 0.1441(18) 0.5680(18) 0.1407(3) 0.101(7) Uiso 0.50 1 d PD
O34 O 0.044(3) 0.666(3) 0.1322(5) 0.22(2) Uiso 0.50 1 d PD
O1W O 0.4435(9) 0.8905(9) 0.01973(15) 0.083(3) Uiso 1 1 d .
O2W O 0.858(3) 0.340(3) 0.1359(4) 0.261(12) Uiso 1 1 d .
O3W O 0.826(3) 0.554(2) 0.1619(4) 0.255(12) Uiso 1 1 d .
O4W O 0.369(3) 0.918(3) -0.0370(5) 0.277(13) Uiso 1 1 d .
O5W O 0.5638(19) 0.8324(19) -0.0992(3) 0.192(8) Uiso 1 1 d .
O6W O 0.2335(13) 0.8479(13) 0.0032(2) 0.128(5) Uiso 1 1 d .
O7W O 0.5062(12) 0.7320(12) -0.0585(2) 0.123(4) 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 0.1246 0.1234 '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
O11 Co1 O11 177.2(4) 4 .
O11 Co1 N1 88.6(2) 4 1_655
O11 Co1 N1 88.6(2) . 1_655
O11 Co1 N3 88.8(3) 4 .
O11 Co1 N3 91.1(3) . .
N1 Co1 N3 87.5(2) 1_655 .
O11 Co1 N3 91.1(3) 4 4
O11 Co1 N3 88.8(3) . 4
N1 Co1 N3 87.5(2) 1_655 4
N3 Co1 N3 175.1(4) . 4
O11 Co1 N2 91.4(2) 4 .
O11 Co1 N2 91.4(2) . .
N1 Co1 N2 180.0 1_655 .
N3 Co1 N2 92.5(2) . .
N3 Co1 N2 92.5(2) 4 .
O21 Co2 N4 90.7(3) . .
O21 Co2 O21L 177.3(3) . .
N4 Co2 O21L 86.6(3) . .
O21 Co2 N7 90.9(3) . .
N4 Co2 N7 176.0(3) . .
O21L Co2 N7 91.8(3) . .
O21 Co2 N5 88.3(3) . .
N4 Co2 N5 92.2(3) . .
O21L Co2 N5 91.2(3) . .
N7 Co2 N5 91.5(3) . .
O21 Co2 N6 89.6(3) . 1_445
N4 Co2 N6 92.1(3) . 1_445
O21L Co2 N6 91.1(3) . 1_445
N7 Co2 N6 84.2(3) . 1_445
N5 Co2 N6 175.3(3) . 1_445
O32L Co3 O31L 174.7(3) . .
O32L Co3 N8 93.6(3) . .
O31L Co3 N8 91.3(3) . .
O32L Co3 O33L 89.3(3) . .
O31L Co3 O33L 85.7(3) . .
N8 Co3 O33L 177.0(3) . .
O32L Co3 N10 88.2(3) . 1_565
O31L Co3 N10 90.0(3) . 1_565
N8 Co3 N10 88.6(3) . 1_565
O33L Co3 N10 90.7(3) . 1_565
O32L Co3 N9 90.9(3) . .
O31L Co3 N9 90.8(3) . .
N8 Co3 N9 92.6(3) . .
O33L Co3 N9 88.2(3) . .
N10 Co3 N9 178.6(3) 1_565 .
C15 N1 C11 120.1 . .
C15 N1 Co1 113.0(2) . 1_455
C11 N1 Co1 126.8(2) . 1_455
C12 C11 N1 119.8 . .
C13 C12 C11 120.0 . .
C14 C13 C12 120.0 . .
C14 C13 C1A 122.3(9) . .
C12 C13 C1A 117.7(9) . .
C13 C14 C15 120.0 . .
N1 C15 C14 120.1 . .
C2A C1A C13 116.8(14) . .
C23 C2A C1A 112.1(14) . .
C21 N2 C25 119.5 . .
C21 N2 Co1 118.0(3) . .
C25 N2 Co1 121.7(3) . .
N2 C21 C22 120.6 . .
C21 C22 C23 120.0 . .
C24 C23 C22 120.0 . .
C24 C23 C2A 122.2(11) . .
C22 C23 C2A 117.8(11) . .
C23 C24 C25 120.0 . .
C24 C25 N2 119.9 . .
C35 N3 C31 114.4(8) . .
C35 N3 Co1 124.0(7) . .
C31 N3 Co1 121.6(6) . .
C32 C31 N3 125.8(10) . .
C31 C32 C33 119.1(11) . .
C34 C33 C32 116.6(9) . .
C34 C33 C1B 121.1(10) . .
C32 C33 C1B 122.3(11) . .
C33 C34 C35 120.2(10) . .
N3 C35 C34 123.8(10) . .
C2B C1B C33 117.7(10) . .
C1B C2B C43 114.2(11) . .
C45 N4 C41 120.5(9) . .
C45 N4 Co2 119.9(8) . .
C41 N4 Co2 119.4(7) . .
N4 C41 C42 121.1(12) . .
C43 C42 C41 122.7(15) . .
C42 C43 C44 114.8(11) . .
C42 C43 C2B 121.8(19) . .
C44 C43 C2B 123.4(18) . .
C43 C44 C45 125.1(13) . .
N4 C45 C44 115.8(13) . .
C55 N5 C51 116.7(9) . .
C55 N5 Co2 124.6(6) . .
C51 N5 Co2 118.6(7) . .
N5 C51 C52 119.8(11) . .
C53 C52 C51 124.2(11) . .
C52 C53 C54 114.2(10) . .
C52 C53 C1C 122.9(11) . .
C54 C53 C1C 122.8(11) . .
C55 C54 C53 119.7(11) . .
N5 C55 C54 125.3(10) . .
C53 C1C C2C 114.6(10) . .
C63 C2C C1C 111.9(10) . .
C65 N6 C61 117.6(9) . .
C65 N6 Co2 120.0(7) . 1_665
C61 N6 Co2 122.4(7) . 1_665
N6 C61 C62 121.1(12) . .
C63 C62 C61 120.3(12) . .
C64 C63 C62 116.2(10) . .
C64 C63 C2C 123.6(12) . .
C62 C63 C2C 119.9(12) . .
C63 C64 C65 121.1(11) . .
N6 C65 C64 123.4(10) . .
C75 N7 C71 113.5(8) . .
C75 N7 Co2 125.7(6) . .
C71 N7 Co2 120.7(7) . .
C72 C71 N7 124.6(10) . .
C71 C72 C73 120.8(10) . .
C72 C73 C74 114.5(9) . .
C72 C73 C1D 126.1(9) . .
C74 C73 C1D 119.4(10) . .
C75 C74 C73 119.8(10) . .
N7 C75 C74 126.9(9) . .
C73 C1D C2D 118.3(10) . .
C83 C2D C1D 112.6(10) . .
C85 N8 C81 117.2(8) . .
C85 N8 Co3 121.7(7) . .
C81 N8 Co3 121.1(6) . .
N8 C81 C82 123.7(9) . .
C81 C82 C83 118.3(10) . .
C84 C83 C82 116.5(10) . .
C84 C83 C2D 123.7(13) . .
C82 C83 C2D 119.4(13) . .
C83 C84 C85 119.6(10) . .
N8 C85 C84 124.4(9) . .
C91 N9 C95 114.6(9) . .
C91 N9 Co3 126.0(7) . .
C95 N9 Co3 119.4(7) . .
N9 C91 C92 123.0(11) . .
C93 C92 C91 121.4(13) . .
C92 C93 C94 115.9(12) . .
C92 C93 C1E 120.4(13) . .
C94 C93 C1E 123.7(13) . .
C95 C94 C93 122.9(12) . .
C94 C95 N9 121.7(12) . .
C2E C1E C93 113.1(13) . .
C1E C2E C103 111.1(11) . .
C101 N10 C105 117.1(8) . .
C101 N10 Co3 121.4(7) . 1_545
C105 N10 Co3 121.6(6) . 1_545
N10 C101 C102 123.3(10) . .
C103 C102 C101 120.1(11) . .
C104 C103 C102 116.0(10) . .
C104 C103 C2E 122.4(11) . .
C102 C103 C2E 121.6(11) . .
C103 C104 C105 122.5(11) . .
N10 C105 C104 121.0(10) . .
O12 S1 O11 113.1(5) . .
O12 S1 O14 110.8(6) . .
O11 S1 O14 108.6(5) . .
O12 S1 O13 108.4(6) . .
O11 S1 O13 107.8(6) . .
O14 S1 O13 108.0(6) . .
S1 O11 Co1 157.0(5) . .
O22 S2 O24 109.5(5) . .
O22 S2 O21 111.3(4) . .
O24 S2 O21 108.9(5) . .
O22 S2 O23 110.0(5) . .
O24 S2 O23 109.3(4) . .
O21 S2 O23 107.8(5) . .
S2 O21 Co2 171.8(5) . .
O33 S3 O34 110.7(11) . .
O33 S3 O31 108.2(11) . .
O34 S3 O31 109.5(11) . .
O33 S3 O32 111.1(11) . .
O34 S3 O32 109.0(11) . .
O31 S3 O32 108.3(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O11 2.085(7) 4
Co1 O11 2.085(7) .
Co1 N1 2.177(8) 1_655
Co1 N3 2.184(7) .
Co1 N3 2.184(7) 4
Co1 N2 2.185(7) .
Co2 O21 2.091(6) .
Co2 N4 2.162(7) .
Co2 O21L 2.177(7) .
Co2 N7 2.183(7) .
Co2 N5 2.187(8) .
Co2 N6 2.226(8) 1_445
Co3 O32L 2.112(7) .
Co3 O31L 2.116(7) .
Co3 N8 2.146(8) .
Co3 O33L 2.150(7) .
Co3 N10 2.164(8) 1_565
Co3 N9 2.165(8) .
N1 C15 1.387(6) .
N1 C11 1.403(6) .
N1 Co1 2.177(8) 1_455
C11 C12 1.396(6) .
C12 C13 1.396(6) .
C13 C14 1.396(6) .
C13 C1A 1.541(12) .
C14 C15 1.396(6) .
C1A C2A 1.538(12) .
C2A C23 1.536(11) .
N2 C21 1.347(6) .
N2 C25 1.372(6) .
C21 C22 1.356(6) .
C22 C23 1.356(6) .
C23 C24 1.356(6) .
C24 C25 1.356(6) .
N3 C35 1.310(13) .
N3 C31 1.372(13) .
C31 C32 1.329(13) .
C32 C33 1.414(15) .
C33 C34 1.345(16) .
C33 C1B 1.494(14) .
C34 C35 1.415(14) .
C1B C2B 1.462(16) .
C2B C43 1.525(17) .
N4 C45 1.331(14) .
N4 C41 1.353(15) .
C41 C42 1.378(16) .
C42 C43 1.33(2) .
C43 C44 1.36(2) .
C44 C45 1.436(19) .
N5 C55 1.289(13) .
N5 C51 1.377(14) .
C51 C52 1.398(15) .
C52 C53 1.317(16) .
C53 C54 1.437(16) .
C53 C1C 1.498(15) .
C54 C55 1.360(15) .
C1C C2C 1.539(17) .
C2C C63 1.477(16) .
N6 C65 1.331(14) .
N6 C61 1.361(15) .
N6 Co2 2.226(8) 1_665
C61 C62 1.418(16) .
C62 C63 1.411(18) .
C63 C64 1.365(17) .
C64 C65 1.393(14) .
N7 C75 1.305(12) .
N7 C71 1.401(15) .
C71 C72 1.318(16) .
C72 C73 1.413(15) .
C73 C74 1.414(15) .
C73 C1D 1.458(14) .
C74 C75 1.348(14) .
C1D C2D 1.531(17) .
C2D C83 1.496(15) .
N8 C85 1.307(12) .
N8 C81 1.360(13) .
C81 C82 1.408(14) .
C82 C83 1.438(17) .
C83 C84 1.394(18) .
C84 C85 1.421(15) .
N9 C91 1.345(14) .
N9 C95 1.389(14) .
C91 C92 1.409(16) .
C92 C93 1.32(2) .
C93 C94 1.378(18) .
C93 C1E 1.529(17) .
C94 C95 1.351(15) .
C1E C2E 1.44(2) .
C2E C103 1.572(15) .
N10 C101 1.331(12) .
N10 C105 1.335(13) .
N10 Co3 2.164(8) 1_545
C101 C102 1.386(14) .
C102 C103 1.362(17) .
C103 C104 1.361(17) .
C104 C105 1.382(14) .
S1 O12 1.460(7) .
S1 O11 1.468(7) .
S1 O14 1.475(8) .
S1 O13 1.494(8) .
S2 O22 1.459(7) .
S2 O24 1.460(7) .
S2 O21 1.470(6) .
S2 O23 1.497(7) .
S3 O33 1.458(12) .
S3 O34 1.478(13) .
S3 O31 1.481(13) .
S3 O32 1.497(12) .
