#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:55:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179769 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/65/7006562.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_7006562
loop_
_publ_author_name
'Sen, Soma'
'Talukder, Pritha'
'Dey, Subrata K.'
'Mitra, Samiran'
'Rosair, Georgina'
'Hughes, David L.'
'Yap, Glenn P. A.'
'Pilet, Guillaume'
'Gramlich, V.'
'Matsushita, T.'
_publ_section_title
;
 Ligating properties of a potentially tetradentate Schiff base
 [(CH3)2NCH2CH2N=CHC6H3(OH)(OMe)] with zinc(II), cadmium(II),
 cobalt(II), cobalt(III) and manganese(III) ions: synthesis and
 structural studies.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1758
_journal_page_last               1767
_journal_paper_doi               10.1039/b512053e
_journal_year                    2006
_chemical_formula_moiety         '2(C25 H36 Co N5 O4 S), C4 Co N4 S4'
_chemical_formula_structural     '[Co(LH)2(NCS)]2 [Co(NCS)4]'
_chemical_formula_sum            'C54 H72 Co3 N14 O8 S6'
_chemical_formula_weight         1414.41
_chemical_name_common            'Compound 4'
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.05(9)
_cell_angle_beta                 93.52(11)
_cell_angle_gamma                109.48(8)
_cell_formula_units_Z            2
_cell_length_a                   14.227(18)
_cell_length_b                   19.468(20)
_cell_length_c                   13.857(18)
_cell_measurement_reflns_used    5
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      12.4
_cell_measurement_theta_min      11.4
_cell_volume                     3467(8)
_computing_cell_refinement       'MSC/AFC Diffractometer Software (MSC, 1993)'
_computing_data_collection       'MSC/AFC Diffractometer Software (MSC, 1993)'
_computing_data_reduction        'MSC texSan/PROCESS (MSC, 1993)'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Rigaku AFC7R diffractometer'
_diffrn_measurement_method       'scintillation counter; ω/2θ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode generator'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1902
_diffrn_reflns_av_sigmaI/netI    0.2561
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6804
_diffrn_reflns_theta_full        20.00
_diffrn_reflns_theta_max         20.00
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        6.38
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.947
_exptl_absorpt_correction_type   'not applied'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1470
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.504
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.865
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     796
_refine_ls_number_reflns         6457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.865
_refine_ls_R_factor_all          0.2345
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0890P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1820
_reflns_number_gt                2520
_reflns_number_total             6457
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            b512053e.txt
_cod_data_source_block           ps1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        3467(7)
_cod_database_code               7006562
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 0.27699(12) 0.09691(10) 0.39368(13) 0.0436(5) Uani 1 1 d . . .
O11 O 0.3763(6) 0.1879(5) 0.4893(6) 0.046(2) Uani 1 1 d . . .
C11 C 0.4571(11) 0.2400(9) 0.4729(11) 0.040(4) Uani 1 1 d . . .
C12 C 0.5270(12) 0.2912(9) 0.5542(12) 0.047(4) Uani 1 1 d . . .
O12 O 0.5061(6) 0.2833(5) 0.6453(8) 0.055(2) Uani 1 1 d . . .
C121 C 0.5718(12) 0.3363(10) 0.7347(11) 0.104(6) Uani 1 1 d . . .
H12A H 0.6366 0.3312 0.7368 0.155 Uiso 1 1 calc R . .
H12B H 0.5432 0.3260 0.7930 0.155 Uiso 1 1 calc R . .
H12C H 0.5793 0.3870 0.7340 0.155 Uiso 1 1 calc R . .
C13 C 0.6091(11) 0.3509(8) 0.5430(11) 0.050(4) Uani 1 1 d . . .
H13 H 0.6529 0.3866 0.5991 0.059 Uiso 1 1 calc R . .
C14 C 0.6242(10) 0.3560(8) 0.4462(14) 0.056(4) Uani 1 1 d . . .
H14 H 0.6783 0.3960 0.4379 0.067 Uiso 1 1 calc R . .
C15 C 0.5626(11) 0.3048(9) 0.3657(11) 0.049(4) Uani 1 1 d . . .
H15 H 0.5751 0.3075 0.3014 0.059 Uiso 1 1 calc R . .
C16 C 0.4780(11) 0.2463(8) 0.3787(12) 0.045(4) Uani 1 1 d . . .
C17 C 0.4173(12) 0.1975(10) 0.2856(13) 0.060(4) Uani 1 1 d . . .
H17 H 0.4359 0.2113 0.2279 0.072 Uiso 1 1 calc R . .
N18 N 0.3374(9) 0.1348(6) 0.2719(8) 0.045(3) Uani 1 1 d . . .
C19 C 0.2832(11) 0.0994(8) 0.1697(11) 0.069(4) Uani 1 1 d . . .
H19A H 0.3279 0.1155 0.1228 0.082 Uiso 1 1 calc R . .
H19B H 0.2270 0.1163 0.1619 0.082 Uiso 1 1 calc R . .
C110 C 0.2442(10) 0.0146(8) 0.1445(10) 0.065(4) Uani 1 1 d . . .
H11A H 0.1948 -0.0005 0.1879 0.078 Uiso 1 1 calc R . .
H11B H 0.2088 -0.0053 0.0759 0.078 Uiso 1 1 calc R . .
N111 N 0.3177(8) -0.0227(6) 0.1532(8) 0.054(3) Uani 1 1 d . . .
H111 H 0.3385 -0.0122 0.2203 0.065 Uiso 1 1 calc R . .
C112 C 0.4108(10) 0.0047(8) 0.1080(10) 0.081(5) Uani 1 1 d . . .
H11C H 0.4548 -0.0215 0.1202 0.121 Uiso 1 1 calc R . .
H11D H 0.4447 0.0583 0.1380 0.121 Uiso 1 1 calc R . .
H11E H 0.3929 -0.0050 0.0368 0.121 Uiso 1 1 calc R . .
C113 C 0.2688(11) -0.1064(8) 0.1153(10) 0.073(4) Uani 1 1 d . . .
H11F H 0.3180 -0.1293 0.1227 0.109 Uiso 1 1 calc R . .
H11G H 0.2409 -0.1203 0.0454 0.109 Uiso 1 1 calc R . .
H11H H 0.2159 -0.1238 0.1531 0.109 Uiso 1 1 calc R . .
O21 O 0.3198(5) 0.0088(4) 0.3565(6) 0.040(2) Uani 1 1 d . . .
C21 C 0.3432(8) -0.0272(7) 0.4197(9) 0.033(3) Uani 1 1 d . . .
C22 C 0.4007(10) -0.0725(7) 0.3885(11) 0.045(4) Uani 1 1 d . . .
O22 O 0.4308(6) -0.0703(5) 0.2990(8) 0.065(3) Uani 1 1 d . . .
C221 C 0.4944(11) -0.1129(9) 0.2612(11) 0.097(6) Uani 1 1 d . . .
H22A H 0.5425 -0.0849 0.2261 0.145 Uiso 1 1 calc R . .
H22B H 0.4531 -0.1612 0.2160 0.145 Uiso 1 1 calc R . .
H22C H 0.5295 -0.1207 0.3166 0.145 Uiso 1 1 calc R . .
C23 C 0.4308(10) -0.1110(7) 0.4521(16) 0.072(5) Uani 1 1 d . . .
H23 H 0.4731 -0.1375 0.4320 0.087 Uiso 1 1 calc R . .
C24 C 0.3973(12) -0.1091(8) 0.5434(14) 0.071(5) Uani 1 1 d . . .
H24 H 0.4142 -0.1363 0.5839 0.085 Uiso 1 1 calc R . .
C25 C 0.3389(11) -0.0666(8) 0.5743(10) 0.061(4) Uani 1 1 d . . .
H25 H 0.3176 -0.0640 0.6367 0.073 Uiso 1 1 calc R . .
C26 C 0.3112(9) -0.0274(6) 0.5124(10) 0.036(3) Uani 1 1 d . . .
C27 C 0.2456(10) 0.0130(8) 0.5530(10) 0.055(4) Uani 1 1 d . . .
H27 H 0.2178 0.0017 0.6088 0.067 Uiso 1 1 calc R . .
N28 N 0.2221(7) 0.0629(6) 0.5197(7) 0.044(3) Uani 1 1 d . . .
C29 C 0.1494(9) 0.0923(7) 0.5728(10) 0.052(4) Uani 1 1 d . . .
H29A H 0.0829 0.0676 0.5323 0.063 Uiso 1 1 calc R . .
H29B H 0.1452 0.0798 0.6364 0.063 Uiso 1 1 calc R . .
C210 C 0.1792(11) 0.1750(8) 0.5919(10) 0.057(4) Uani 1 1 d . . .
H21A H 0.1310 0.1910 0.6290 0.068 Uiso 1 1 calc R . .
H21B H 0.1745 0.1862 0.5277 0.068 Uiso 1 1 calc R . .
N211 N 0.2832(8) 0.2213(6) 0.6492(8) 0.045(3) Uani 1 1 d . . .
H211 H 0.3277 0.2127 0.6077 0.10(6) Uiso 1 1 calc R . .
C212 C 0.3065(10) 0.2004(8) 0.7424(9) 0.065(4) Uani 1 1 d . . .
H21C H 0.3742 0.2318 0.7746 0.098 Uiso 1 1 calc R . .
H21D H 0.3004 0.1481 0.7248 0.098 Uiso 1 1 calc R . .
H21E H 0.2600 0.2079 0.7875 0.098 Uiso 1 1 calc R . .
C213 C 0.2999(9) 0.3047(7) 0.6730(10) 0.057(4) Uani 1 1 d . . .
H21F H 0.3668 0.3338 0.7092 0.085 Uiso 1 1 calc R . .
H21G H 0.2514 0.3153 0.7136 0.085 Uiso 1 1 calc R . .
H21H H 0.2922 0.3180 0.6115 0.085 Uiso 1 1 calc R . .
N31 N 0.1358(9) 0.0898(7) 0.3372(10) 0.082(5) Uani 1 1 d . . .
C32 C 0.0579(11) 0.0902(8) 0.3250(13) 0.080(5) Uani 1 1 d . . .
S33 S -0.0552(3) 0.0910(3) 0.3051(5) 0.136(2) Uani 1 1 d . . .
Co2 Co 0.03781(12) 0.38564(9) 0.67195(13) 0.0425(5) Uani 1 1 d . . .
O41 O 0.0763(6) 0.3410(5) 0.7769(5) 0.043(2) Uani 1 1 d . . .
C41 C 0.0428(10) 0.2670(8) 0.7710(11) 0.043(4) Uani 1 1 d . . .
C42 C 0.0926(10) 0.2437(9) 0.8431(11) 0.044(4) Uani 1 1 d . . .
O42 O 0.1728(8) 0.3039(5) 0.9085(7) 0.065(3) Uani 1 1 d . . .
C421 C 0.2183(11) 0.2876(8) 0.9907(12) 0.096(6) Uani 1 1 d . . .
H42A H 0.1700 0.2745 1.0349 0.144 Uiso 1 1 calc R . .
H42B H 0.2754 0.3315 1.0271 0.144 Uiso 1 1 calc R . .
H42C H 0.2401 0.2459 0.9654 0.144 Uiso 1 1 calc R . .
C43 C 0.0687(12) 0.1697(10) 0.8435(12) 0.061(4) Uani 1 1 d . . .
H43 H 0.1045 0.1565 0.8899 0.073 Uiso 1 1 calc R . .
C44 C -0.0109(12) 0.1146(9) 0.7725(13) 0.067(4) Uani 1 1 d . . .
H44 H -0.0286 0.0639 0.7712 0.080 Uiso 1 1 calc R . .
C45 C -0.0644(9) 0.1350(8) 0.7029(10) 0.054(4) Uani 1 1 d . . .
H45 H -0.1176 0.0981 0.6557 0.064 Uiso 1 1 calc R . .
C46 C -0.0375(10) 0.2099(7) 0.7052(11) 0.039(4) Uani 1 1 d . . .
C47 C -0.1041(10) 0.2246(9) 0.6328(10) 0.054(4) Uani 1 1 d . . .
H47 H -0.1625 0.1843 0.5993 0.064 Uiso 1 1 calc R . .
N48 N -0.0889(7) 0.2878(6) 0.6120(7) 0.046(3) Uani 1 1 d . . .
C49 C -0.1717(9) 0.2852(7) 0.5409(10) 0.055(4) Uani 1 1 d . . .
H49A H -0.1783 0.3346 0.5575 0.066 Uiso 1 1 calc R . .
H49B H -0.2341 0.2488 0.5497 0.066 Uiso 1 1 calc R . .
C410 C -0.1586(10) 0.2642(8) 0.4319(11) 0.066(4) Uani 1 1 d . . .
H41A H -0.1475 0.2164 0.4168 0.079 Uiso 1 1 calc R . .
H41B H -0.2210 0.2560 0.3906 0.079 Uiso 1 1 calc R . .
N411 N -0.0742(9) 0.3212(6) 0.4026(9) 0.056(3) Uani 1 1 d . . .
H411 H -0.0153 0.3270 0.4391 0.22(11) Uiso 1 1 calc R . .
C412 C -0.0683(10) 0.2948(8) 0.2957(11) 0.075(5) Uani 1 1 d . . .
H41C H -0.0605 0.2464 0.2820 0.112 Uiso 1 1 calc R . .
H41D H -0.0114 0.3307 0.2790 0.112 Uiso 1 1 calc R . .
H41E H -0.1290 0.2900 0.2560 0.112 Uiso 1 1 calc R . .
C413 C -0.0841(10) 0.3975(8) 0.4205(10) 0.071(4) Uani 1 1 d . . .
H41F H -0.0870 0.4169 0.4904 0.106 Uiso 1 1 calc R . .
H41G H -0.1448 0.3926 0.3805 0.106 Uiso 1 1 calc R . .
H41H H -0.0269 0.4319 0.4019 0.106 Uiso 1 1 calc R . .
O51 O 0.0908(6) 0.3705(5) 0.5456(6) 0.049(2) Uani 1 1 d . . .
C51 C 0.1870(12) 0.3899(8) 0.5313(11) 0.048(4) Uani 1 1 d . . .
C52 C 0.2122(12) 0.3518(7) 0.4433(12) 0.050(4) Uani 1 1 d . . .
O52 O 0.1326(7) 0.2970(5) 0.3748(7) 0.059(3) Uani 1 1 d . . .
C521 C 0.1541(10) 0.2649(7) 0.2809(11) 0.069(4) Uani 1 1 d . . .
H52A H 0.1832 0.3040 0.2491 0.104 Uiso 1 1 calc R . .
H52B H 0.0930 0.2284 0.2393 0.104 Uiso 1 1 calc R . .
H52C H 0.2010 0.2403 0.2900 0.104 Uiso 1 1 calc R . .
C53 C 0.3150(13) 0.3670(9) 0.4301(12) 0.061(4) Uani 1 1 d . . .
H53 H 0.3301 0.3391 0.3726 0.073 Uiso 1 1 calc R . .
C54 C 0.3915(12) 0.4217(10) 0.5000(15) 0.071(5) Uani 1 1 d . . .
H54 H 0.4584 0.4315 0.4908 0.085 Uiso 1 1 calc R . .
C55 C 0.3679(10) 0.4610(8) 0.5826(13) 0.062(4) Uani 1 1 d . . .
H55 H 0.4200 0.4989 0.6300 0.074 Uiso 1 1 calc R . .
C56 C 0.2668(10) 0.4471(8) 0.6010(11) 0.049(4) Uani 1 1 d . . .
C57 C 0.2507(12) 0.4924(8) 0.6925(11) 0.061(4) Uiso 1 1 d . . .
H57 H 0.3069 0.5340 0.7281 0.074 Uiso 1 1 calc R . .
N58 N 0.1698(8) 0.4836(6) 0.7319(8) 0.051(3) Uani 1 1 d . . .
C59 C 0.1738(11) 0.5431(7) 0.8238(11) 0.069(4) Uani 1 1 d . . .
H59A H 0.1419 0.5761 0.8054 0.083 Uiso 1 1 calc R . .
H59B H 0.2438 0.5737 0.8514 0.083 Uiso 1 1 calc R . .
C510 C 0.1228(10) 0.5119(8) 0.9032(11) 0.066(4) Uani 1 1 d . . .
H51A H 0.0516 0.4848 0.8770 0.079 Uiso 1 1 calc R . .
H51B H 0.1283 0.5539 0.9605 0.079 Uiso 1 1 calc R . .
N511 N 0.1651(9) 0.4585(7) 0.9398(9) 0.063(3) Uani 1 1 d . . .
H511 H 0.1508 0.4156 0.8882 0.14(8) Uiso 1 1 calc R . .
C512 C 0.2765(12) 0.4931(8) 0.9705(13) 0.110(7) Uani 1 1 d . . .
H51C H 0.3004 0.4580 0.9927 0.164 Uiso 1 1 calc R . .
H51D H 0.2931 0.5388 1.0244 0.164 Uiso 1 1 calc R . .
H51E H 0.3078 0.5048 0.9141 0.164 Uiso 1 1 calc R . .
C513 C 0.1107(12) 0.4371(9) 1.0240(11) 0.097(6) Uani 1 1 d . . .
H51F H 0.1367 0.4042 1.0492 0.145 Uiso 1 1 calc R . .
H51G H 0.0399 0.4115 0.9993 0.145 Uiso 1 1 calc R . .
H51H H 0.1210 0.4822 1.0773 0.145 Uiso 1 1 calc R . .
N61 N -0.0483(8) 0.4508(7) 0.6966(8) 0.061(3) Uani 1 1 d . . .
C62 C -0.1044(10) 0.4817(7) 0.7016(10) 0.049(4) Uani 1 1 d . . .
S63 S -0.1778(3) 0.5297(2) 0.7032(3) 0.0820(14) Uani 1 1 d . . .
Co3 Co 0.55942(15) 0.26346(11) 0.03832(15) 0.0655(7) Uani 1 1 d . . .
N71 N 0.6595(10) 0.2923(7) -0.0488(9) 0.075(4) Uani 1 1 d . . .
C72 C 0.7306(12) 0.3031(8) -0.0895(11) 0.062(4) Uani 1 1 d . . .
S73 S 0.8245(4) 0.3199(3) -0.1471(4) 0.1079(17) Uani 1 1 d . . .
N81 N 0.5249(9) 0.3506(7) 0.1072(10) 0.087(4) Uani 1 1 d . . .
C82A C 0.482(2) 0.3865(17) 0.1443(19) 0.053(8) Uiso 0.60 1 d P . .
C82B C 0.509(3) 0.412(2) 0.120(3) 0.060(13) Uiso 0.40 1 d P . .
S83A S 0.4209(9) 0.4411(8) 0.1927(10) 0.120(5) Uani 0.60 1 d P . .
S83B S 0.4732(15) 0.4760(11) 0.1454(17) 0.145(8) Uani 0.40 1 d P . .
N91 N 0.6196(10) 0.2191(8) 0.1271(11) 0.090(5) Uani 1 1 d . . .
C92 C 0.6502(12) 0.1773(9) 0.1495(12) 0.074(5) Uani 1 1 d . . .
S93 S 0.6927(4) 0.1165(3) 0.1764(4) 0.1010(16) Uani 1 1 d . . .
N101 N 0.4341(10) 0.1869(7) -0.0334(10) 0.080(5) Uani 1 1 d . . .
C502 C 0.3618(13) 0.1352(8) -0.0649(11) 0.061(5) Uani 1 1 d . . .
S103 S 0.2530(3) 0.0652(2) -0.1167(3) 0.0831(14) Uani 1 1 d . . .
C991 C 0.928(4) 0.267(3) 0.047(4) 0.079(16) Uiso 0.30 1 d P . .
C992 C 0.925(6) 0.162(5) 0.084(6) 0.15(3) Uiso 0.30 1 d P . .
C993 C 1.012(6) 0.102(4) 0.069(6) 0.14(3) Uiso 0.30 1 d P . .
C994 C 0.944(7) 0.118(5) 0.087(6) 0.15(3) Uiso 0.30 1 d P . .
C995 C 1.019(6) 0.038(4) 0.044(5) 0.15(3) Uiso 0.30 1 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'
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 0.0060 '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'
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
O11 Co1 O21 115.2(3) . . ?
O11 Co1 N31 124.0(4) . . ?
O21 Co1 N31 120.8(4) . . ?
O11 Co1 N28 87.5(4) . . ?
O21 Co1 N28 90.0(4) . . ?
N31 Co1 N28 91.0(5) . . ?
O11 Co1 N18 90.0(4) . . ?
O21 Co1 N18 90.7(3) . . ?
N31 Co1 N18 90.8(5) . . ?
N28 Co1 N18 177.5(5) . . ?
C11 O11 Co1 129.5(8) . . ?
O11 C11 C16 124.5(14) . . ?
O11 C11 C12 119.0(13) . . ?
C16 C11 C12 116.5(14) . . ?
O12 C12 C11 115.6(14) . . ?
O12 C12 C13 122.2(14) . . ?
C11 C12 C13 121.9(14) . . ?
C12 O12 C121 119.7(12) . . ?
O12 C121 H12A 109.5 . . ?
O12 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
O12 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C14 C13 C12 118.7(13) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C15 C14 C13 121.0(13) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 119.3(14) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
C11 C16 C15 122.2(14) . . ?
C11 C16 C17 125.0(14) . . ?
C15 C16 C17 112.8(14) . . ?
N18 C17 C16 127.5(13) . . ?
N18 C17 H17 116.3 . . ?
C16 C17 H17 116.3 . . ?
C17 N18 C19 116.3(12) . . ?
C17 N18 Co1 122.4(9) . . ?
C19 N18 Co1 120.7(9) . . ?
N18 C19 C110 112.0(11) . . ?
N18 C19 H19A 109.2 . . ?
C110 C19 H19A 109.2 . . ?
N18 C19 H19B 109.2 . . ?
C110 C19 H19B 109.2 . . ?
H19A C19 H19B 107.9 . . ?
N111 C110 C19 117.9(11) . . ?
N111 C110 H11A 107.8 . . ?
C19 C110 H11A 107.8 . . ?
N111 C110 H11B 107.8 . . ?
C19 C110 H11B 107.8 . . ?
H11A C110 H11B 107.2 . . ?
C110 N111 C113 111.1(10) . . ?
C110 N111 C112 116.0(11) . . ?
C113 N111 C112 110.6(10) . . ?
C110 N111 H111 106.1 . . ?
C113 N111 H111 106.1 . . ?
C112 N111 H111 106.1 . . ?
N111 C112 H11C 109.5 . . ?
N111 C112 H11D 109.5 . . ?
H11C C112 H11D 109.5 . . ?
N111 C112 H11E 109.5 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
N111 C113 H11F 109.5 . . ?
N111 C113 H11G 109.5 . . ?
H11F C113 H11G 109.5 . . ?
N111 C113 H11H 109.5 . . ?
H11F C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C21 O21 Co1 125.8(7) . . ?
O21 C21 C26 125.8(11) . . ?
O21 C21 C22 117.9(11) . . ?
C26 C21 C22 116.2(13) . . ?
O22 C22 C21 114.4(13) . . ?
O22 C22 C23 124.0(14) . . ?
C21 C22 C23 121.4(13) . . ?
C22 O22 C221 118.9(11) . . ?
O22 C221 H22A 109.5 . . ?
O22 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
O22 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
C24 C23 C22 120.0(14) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C25 C24 C23 119.4(15) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 120.4(13) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 122.4(11) . . ?
C21 C26 C27 123.0(12) . . ?
C25 C26 C27 114.6(13) . . ?
N28 C27 C26 127.1(12) . . ?
N28 C27 H27 116.4 . . ?
C26 C27 H27 116.4 . . ?
C27 N28 C29 115.7(10) . . ?
C27 N28 Co1 122.6(8) . . ?
C29 N28 Co1 121.6(8) . . ?
C210 C29 N28 112.1(10) . . ?
C210 C29 H29A 109.2 . . ?
N28 C29 H29A 109.2 . . ?
C210 C29 H29B 109.2 . . ?
N28 C29 H29B 109.2 . . ?
H29A C29 H29B 107.9 . . ?
C29 C210 N211 115.6(10) . . ?
C29 C210 H21A 108.4 . . ?
N211 C210 H21A 108.4 . . ?
C29 C210 H21B 108.4 . . ?
N211 C210 H21B 108.4 . . ?
H21A C210 H21B 107.4 . . ?
C212 N211 C210 114.0(10) . . ?
C212 N211 C213 110.9(10) . . ?
C210 N211 C213 110.1(10) . . ?
C212 N211 H211 107.2 . . ?
C210 N211 H211 107.2 . . ?
C213 N211 H211 107.2 . . ?
N211 C212 H21C 109.5 . . ?
N211 C212 H21D 109.5 . . ?
H21C C212 H21D 109.5 . . ?
N211 C212 H21E 109.5 . . ?
H21C C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
N211 C213 H21F 109.5 . . ?
N211 C213 H21G 109.5 . . ?
H21F C213 H21G 109.5 . . ?
N211 C213 H21H 109.5 . . ?
H21F C213 H21H 109.5 . . ?
H21G C213 H21H 109.5 . . ?
C32 N31 Co1 166.9(15) . . ?
N31 C32 S33 178.9(16) . . ?
O51 Co2 O41 118.9(3) . . ?
O51 Co2 N61 119.2(4) . . ?
O41 Co2 N61 121.9(4) . . ?
O51 Co2 N48 90.9(4) . . ?
O41 Co2 N48 90.4(4) . . ?
N61 Co2 N48 91.6(5) . . ?
O51 Co2 N58 88.1(4) . . ?
O41 Co2 N58 88.9(4) . . ?
N61 Co2 N58 90.1(4) . . ?
N48 Co2 N58 178.3(4) . . ?
C41 O41 Co2 125.0(8) . . ?
O41 C41 C46 127.4(12) . . ?
O41 C41 C42 117.1(13) . . ?
C46 C41 C42 115.4(13) . . ?
C43 C42 O42 123.5(14) . . ?
C43 C42 C41 123.3(15) . . ?
O42 C42 C41 113.0(13) . . ?
C42 O42 C421 116.6(11) . . ?
O42 C421 H42A 109.5 . . ?
O42 C421 H42B 109.5 . . ?
H42A C421 H42B 109.5 . . ?
O42 C421 H42C 109.5 . . ?
H42A C421 H42C 109.5 . . ?
H42B C421 H42C 109.5 . . ?
C42 C43 C44 118.1(14) . . ?
C42 C43 H43 121.0 . . ?
C44 C43 H43 121.0 . . ?
C43 C44 C45 120.6(13) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 H44 119.7 . . ?
C46 C45 C44 119.3(14) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C45 C46 C41 123.1(14) . . ?
C45 C46 C47 114.1(14) . . ?
C41 C46 C47 122.8(11) . . ?
N48 C47 C46 126.2(13) . . ?
N48 C47 H47 116.9 . . ?
C46 C47 H47 116.9 . . ?
C47 N48 C49 113.1(11) . . ?
C47 N48 Co2 124.8(10) . . ?
C49 N48 Co2 122.1(8) . . ?
N48 C49 C410 114.4(11) . . ?
N48 C49 H49A 108.7 . . ?
C410 C49 H49A 108.7 . . ?
N48 C49 H49B 108.7 . . ?
C410 C49 H49B 108.7 . . ?
H49A C49 H49B 107.6 . . ?
N411 C410 C49 115.3(12) . . ?
N411 C410 H41A 108.4 . . ?
C49 C410 H41A 108.4 . . ?
N411 C410 H41B 108.4 . . ?
C49 C410 H41B 108.4 . . ?
H41A C410 H41B 107.5 . . ?
C412 N411 C410 110.6(11) . . ?
C412 N411 C413 107.4(11) . . ?
C410 N411 C413 113.5(11) . . ?
C412 N411 H411 108.4 . . ?
C410 N411 H411 108.4 . . ?
C413 N411 H411 108.4 . . ?
N411 C412 H41C 109.5 . . ?
N411 C412 H41D 109.5 . . ?
H41C C412 H41D 109.5 . . ?
N411 C412 H41E 109.5 . . ?
H41C C412 H41E 109.5 . . ?
H41D C412 H41E 109.5 . . ?
N411 C413 H41F 109.5 . . ?
N411 C413 H41G 109.5 . . ?
H41F C413 H41G 109.5 . . ?
N411 C413 H41H 109.5 . . ?
H41F C413 H41H 109.5 . . ?
H41G C413 H41H 109.5 . . ?
C51 O51 Co2 128.3(8) . . ?
O51 C51 C52 119.8(14) . . ?
O51 C51 C56 123.4(13) . . ?
C52 C51 C56 116.7(14) . . ?
O52 C52 C51 115.9(14) . . ?
O52 C52 C53 123.2(14) . . ?
C51 C52 C53 120.9(15) . . ?
C52 O52 C521 117.0(11) . . ?
O52 C521 H52A 109.5 . . ?
O52 C521 H52B 109.5 . . ?
H52A C521 H52B 109.5 . . ?
O52 C521 H52C 109.5 . . ?
H52A C521 H52C 109.5 . . ?
H52B C521 H52C 109.5 . . ?
C54 C53 C52 121.2(14) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C55 C54 C53 118.4(14) . . ?
C55 C54 H54 120.8 . . ?
C53 C54 H54 120.8 . . ?
C54 C55 C56 122.9(15) . . ?
C54 C55 H55 118.5 . . ?
C56 C55 H55 118.5 . . ?
C51 C56 C55 119.7(14) . . ?
C51 C56 C57 122.2(13) . . ?
C55 C56 C57 118.0(15) . . ?
N58 C57 C56 129.2(14) . . ?
N58 C57 H57 115.4 . . ?
C56 C57 H57 115.4 . . ?
C57 N58 C59 117.2(12) . . ?
C57 N58 Co2 121.4(10) . . ?
C59 N58 Co2 121.3(9) . . ?
N58 C59 C510 113.4(11) . . ?
N58 C59 H59A 108.9 . . ?
C510 C59 H59A 108.9 . . ?
N58 C59 H59B 108.9 . . ?
C510 C59 H59B 108.9 . . ?
H59A C59 H59B 107.7 . . ?
C59 C510 N511 114.8(11) . . ?
C59 C510 H51A 108.6 . . ?
N511 C510 H51A 108.6 . . ?
C59 C510 H51B 108.6 . . ?
N511 C510 H51B 108.6 . . ?
H51A C510 H51B 107.5 . . ?
C512 N511 C513 112.5(12) . . ?
C512 N511 C510 111.7(11) . . ?
C513 N511 C510 107.7(11) . . ?
C512 N511 H511 108.2 . . ?
C513 N511 H511 108.2 . . ?
C510 N511 H511 108.2 . . ?
N511 C512 H51C 109.5 . . ?
N511 C512 H51D 109.5 . . ?
H51C C512 H51D 109.5 . . ?
N511 C512 H51E 109.5 . . ?
H51C C512 H51E 109.5 . . ?
H51D C512 H51E 109.5 . . ?
N511 C513 H51F 109.5 . . ?
N511 C513 H51G 109.5 . . ?
H51F C513 H51G 109.5 . . ?
N511 C513 H51H 109.5 . . ?
H51F C513 H51H 109.5 . . ?
H51G C513 H51H 109.5 . . ?
C62 N61 Co2 172.4(11) . . ?
N61 C62 S63 175.1(14) . . ?
N101 Co3 N71 113.3(5) . . ?
N101 Co3 N81 105.5(5) . . ?
N71 Co3 N81 110.9(5) . . ?
N101 Co3 N91 107.4(6) . . ?
N71 Co3 N91 104.6(5) . . ?
N81 Co3 N91 115.4(6) . . ?
C72 N71 Co3 165.6(13) . . ?
N71 C72 S73 177.3(15) . . ?
C82A N81 C82B 33(2) . . ?
C82A N81 Co3 162.4(19) . . ?
C82B N81 Co3 158(2) . . ?
C82B C82A N81 84(5) . . ?
C82B C82A S83A 93(6) . . ?
N81 C82A S83A 177(3) . . ?
C82B C82A S83B 53(5) . . ?
N81 C82A S83B 137(3) . . ?
S83A C82A S83B 40.0(10) . . ?
C82A C82B N81 63(5) . . ?
C82A C82B S83B 105(6) . . ?
N81 C82B S83B 168(4) . . ?
C82A C82B S83A 64(5) . . ?
N81 C82B S83A 127(3) . . ?
S83B C82B S83A 40.3(14) . . ?
S83B S83A C82A 76.8(15) . . ?
S83B S83A C82B 54.4(17) . . ?
C82A S83A C82B 22.5(15) . . ?
S83A S83B C82B 85(2) . . ?
S83A S83B C82A 63.2(15) . . ?
C82B S83B C82A 22.1(18) . . ?
C92 N91 Co3 158.1(16) . . ?
N91 C92 S93 177.7(18) . . ?
C502 N101 Co3 168.7(14) . . ?
N101 C502 S103 174.4(15) . . ?
C994 C992 C993 25(7) . . ?
C994 C993 C995 129(10) . . ?
C994 C993 C992 22(6) . . ?
C995 C993 C992 148(8) . . ?
C992 C994 C993 133(10) . . ?
C993 C995 C995 141(10) . 2_755 ?
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 O11 1.962(9) . ?
Co1 O21 1.970(8) . ?
Co1 N31 2.058(12) . ?
Co1 N28 2.117(10) . ?
Co1 N18 2.119(11) . ?
O11 C11 1.329(14) . ?
C11 C16 1.381(16) . ?
C11 C12 1.382(17) . ?
C12 O12 1.346(15) . ?
C12 C13 1.394(17) . ?
O12 C121 1.437(16) . ?
C121 H12A 0.9600 . ?
C121 H12B 0.9600 . ?
C121 H12C 0.9600 . ?
C13 C14 1.394(17) . ?
C13 H13 0.9300 . ?
C14 C15 1.328(17) . ?
C14 H14 0.9300 . ?
C15 C16 1.411(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.426(18) . ?
C17 N18 1.324(16) . ?
C17 H17 0.9300 . ?
N18 C19 1.455(15) . ?
C19 C110 1.497(17) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C110 N111 1.471(15) . ?
C110 H11A 0.9700 . ?
C110 H11B 0.9700 . ?
N111 C113 1.484(14) . ?
N111 C112 1.492(15) . ?
N111 H111 0.9100 . ?
C112 H11C 0.9600 . ?
C112 H11D 0.9600 . ?
C112 H11E 0.9600 . ?
C113 H11F 0.9600 . ?
C113 H11G 0.9600 . ?
C113 H11H 0.9600 . ?
O21 C21 1.339(13) . ?
C21 C26 1.389(15) . ?
C21 C22 1.404(16) . ?
C22 O22 1.342(14) . ?
C22 C23 1.418(18) . ?
O22 C221 1.459(14) . ?
C221 H22A 0.9600 . ?
C221 H22B 0.9600 . ?
C221 H22C 0.9600 . ?
C23 C24 1.375(19) . ?
C23 H23 0.9300 . ?
C24 C25 1.375(17) . ?
C24 H24 0.9300 . ?
C25 C26 1.397(16) . ?
C25 H25 0.9300 . ?
C26 C27 1.464(16) . ?
C27 N28 1.297(14) . ?
C27 H27 0.9300 . ?
N28 C29 1.492(13) . ?
C29 C210 1.470(15) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C210 N211 1.500(15) . ?
C210 H21A 0.9700 . ?
C210 H21B 0.9700 . ?
N211 C212 1.495(13) . ?
N211 C213 1.508(13) . ?
N211 H211 0.9100 . ?
C212 H21C 0.9600 . ?
C212 H21D 0.9600 . ?
C212 H21E 0.9600 . ?
C213 H21F 0.9600 . ?
C213 H21G 0.9600 . ?
C213 H21H 0.9600 . ?
N31 C32 1.114(14) . ?
C32 S33 1.622(16) . ?
Co2 O51 1.945(9) . ?
Co2 O41 2.001(8) . ?
Co2 N61 2.025(12) . ?
Co2 N48 2.080(11) . ?
Co2 N58 2.122(11) . ?
O41 C41 1.337(13) . ?
C41 C46 1.380(17) . ?
C41 C42 1.432(16) . ?
C42 C43 1.368(17) . ?
C42 O42 1.400(15) . ?
O42 C421 1.428(15) . ?
C421 H42A 0.9600 . ?
C421 H42B 0.9600 . ?
C421 H42C 0.9600 . ?
C43 C44 1.393(18) . ?
C43 H43 0.9300 . ?
C44 C45 1.401(17) . ?
C44 H44 0.9300 . ?
C45 C46 1.370(15) . ?
C45 H45 0.9300 . ?
C46 C47 1.480(17) . ?
C47 N48 1.282(15) . ?
C47 H47 0.9300 . ?
N48 C49 1.468(14) . ?
C49 C410 1.506(17) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C410 N411 1.493(15) . ?
C410 H41A 0.9700 . ?
C410 H41B 0.9700 . ?
N411 C412 1.462(16) . ?
N411 C413 1.502(15) . ?
N411 H411 0.9100 . ?
C412 H41C 0.9600 . ?
C412 H41D 0.9600 . ?
C412 H41E 0.9600 . ?
C413 H41F 0.9600 . ?
C413 H41G 0.9600 . ?
C413 H41H 0.9600 . ?
O51 C51 1.334(15) . ?
C51 C52 1.399(17) . ?
C51 C56 1.401(17) . ?
C52 O52 1.376(15) . ?
C52 C53 1.425(18) . ?
O52 C521 1.399(14) . ?
C521 H52A 0.9600 . ?
C521 H52B 0.9600 . ?
C521 H52C 0.9600 . ?
C53 C54 1.361(19) . ?
C53 H53 0.9300 . ?
C54 C55 1.342(18) . ?
C54 H54 0.9300 . ?
C55 C56 1.424(16) . ?
C55 H55 0.9300 . ?
C56 C57 1.436(17) . ?
C57 N58 1.281(15) . ?
C57 H57 0.9300 . ?
N58 C59 1.484(15) . ?
C59 C510 1.495(17) . ?
C59 H59A 0.9700 . ?
C59 H59B 0.9700 . ?
C510 N511 1.528(15) . ?
C510 H51A 0.9700 . ?
C510 H51B 0.9700 . ?
N511 C512 1.488(16) . ?
N511 C513 1.505(16) . ?
N511 H511 0.9100 . ?
C512 H51C 0.9600 . ?
C512 H51D 0.9600 . ?
C512 H51E 0.9600 . ?
C513 H51F 0.9600 . ?
C513 H51G 0.9600 . ?
C513 H51H 0.9600 . ?
N61 C62 1.145(13) . ?
C62 S63 1.616(14) . ?
Co3 N101 1.918(14) . ?
Co3 N71 1.951(14) . ?
Co3 N81 1.964(13) . ?
Co3 N91 1.967(14) . ?
N71 C72 1.172(16) . ?
C72 S73 1.579(17) . ?
N81 C82A 1.13(3) . ?
N81 C82B 1.26(4) . ?
C82A C82B 0.69(4) . ?
C82A S83A 1.64(3) . ?
C82A S83B 1.78(4) . ?
C82B S83B 1.48(4) . ?
C82B S83A 1.81(5) . ?
S83A S83B 1.18(2) . ?
N91 C92 1.137(16) . ?
C92 S93 1.603(18) . ?
N101 C502 1.141(16) . ?
C502 S103 1.658(18) . ?
C992 C994 0.99(10) . ?
C992 C993 1.95(11) . ?
C993 C994 1.13(9) . ?
C993 C995 1.25(8) . ?
C995 C995 1.59(13) 2_755 ?
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O21 Co1 O11 C11 80.1(9) . . . . ?
N31 Co1 O11 C11 -101.6(10) . . . . ?
N28 Co1 O11 C11 168.9(9) . . . . ?
N18 Co1 O11 C11 -10.7(9) . . . . ?
Co1 O11 C11 C16 11.2(16) . . . . ?
Co1 O11 C11 C12 -167.6(8) . . . . ?
O11 C11 C12 O12 0.0(16) . . . . ?
C16 C11 C12 O12 -178.9(10) . . . . ?
O11 C11 C12 C13 -174.8(10) . . . . ?
C16 C11 C12 C13 6.3(17) . . . . ?
C11 C12 O12 C121 -176.9(11) . . . . ?
C13 C12 O12 C121 -2.1(17) . . . . ?
O12 C12 C13 C14 -178.6(11) . . . . ?
C11 C12 C13 C14 -4.1(17) . . . . ?
C12 C13 C14 C15 -0.7(18) . . . . ?
C13 C14 C15 C16 2.9(19) . . . . ?
O11 C11 C16 C15 177.1(11) . . . . ?
C12 C11 C16 C15 -4.1(17) . . . . ?
O11 C11 C16 C17 -1.0(19) . . . . ?
C12 C11 C16 C17 177.8(11) . . . . ?
C14 C15 C16 C11 -0.4(18) . . . . ?
C14 C15 C16 C17 177.9(11) . . . . ?
C11 C16 C17 N18 -7(2) . . . . ?
C15 C16 C17 N18 174.9(11) . . . . ?
C16 C17 N18 C19 174.3(12) . . . . ?
C16 C17 N18 Co1 3.8(17) . . . . ?
O11 Co1 N18 C17 3.3(9) . . . . ?
O21 Co1 N18 C17 -111.9(9) . . . . ?
N31 Co1 N18 C17 127.3(10) . . . . ?
N28 Co1 N18 C17 -7(10) . . . . ?
O11 Co1 N18 C19 -166.8(9) . . . . ?
O21 Co1 N18 C19 78.0(9) . . . . ?
N31 Co1 N18 C19 -42.8(9) . . . . ?
N28 Co1 N18 C19 -177(100) . . . . ?
C17 N18 C19 C110 143.3(11) . . . . ?
Co1 N18 C19 C110 -46.0(14) . . . . ?
N18 C19 C110 N111 -57.9(16) . . . . ?
C19 C110 N111 C113 -173.8(11) . . . . ?
C19 C110 N111 C112 -46.3(16) . . . . ?
O11 Co1 O21 C21 61.5(8) . . . . ?
N31 Co1 O21 C21 -116.9(9) . . . . ?
N28 Co1 O21 C21 -25.7(8) . . . . ?
N18 Co1 O21 C21 151.8(8) . . . . ?
Co1 O21 C21 C26 22.8(15) . . . . ?
Co1 O21 C21 C22 -160.8(8) . . . . ?
O21 C21 C22 O22 3.8(15) . . . . ?
C26 C21 C22 O22 -179.5(10) . . . . ?
O21 C21 C22 C23 178.4(10) . . . . ?
C26 C21 C22 C23 -4.9(17) . . . . ?
C21 C22 O22 C221 177.6(11) . . . . ?
C23 C22 O22 C221 3.2(18) . . . . ?
O22 C22 C23 C24 178.9(13) . . . . ?
C21 C22 C23 C24 4.9(19) . . . . ?
C22 C23 C24 C25 -3(2) . . . . ?
C23 C24 C25 C26 2(2) . . . . ?
O21 C21 C26 C25 179.9(11) . . . . ?
C22 C21 C26 C25 3.5(17) . . . . ?
O21 C21 C26 C27 0.2(18) . . . . ?
C22 C21 C26 C27 -176.2(11) . . . . ?
C24 C25 C26 C21 -2.0(19) . . . . ?
C24 C25 C26 C27 177.7(12) . . . . ?
C21 C26 C27 N28 -12.1(19) . . . . ?
C25 C26 C27 N28 168.2(13) . . . . ?
C26 C27 N28 C29 177.1(11) . . . . ?
C26 C27 N28 Co1 0.0(18) . . . . ?
O11 Co1 N28 C27 -100.5(10) . . . . ?
O21 Co1 N28 C27 14.7(10) . . . . ?
N31 Co1 N28 C27 135.6(10) . . . . ?
N18 Co1 N28 C27 -90(9) . . . . ?
O11 Co1 N28 C29 82.6(8) . . . . ?
O21 Co1 N28 C29 -162.2(8) . . . . ?
N31 Co1 N28 C29 -41.4(9) . . . . ?
N18 Co1 N28 C29 93(9) . . . . ?
C27 N28 C29 C210 136.9(12) . . . . ?
Co1 N28 C29 C210 -45.9(13) . . . . ?
N28 C29 C210 N211 -55.7(14) . . . . ?
C29 C210 N211 C212 -48.7(14) . . . . ?
C29 C210 N211 C213 -174.1(10) . . . . ?
O11 Co1 N31 C32 -54(6) . . . . ?
O21 Co1 N31 C32 124(5) . . . . ?
N28 Co1 N31 C32 34(5) . . . . ?
N18 Co1 N31 C32 -144(5) . . . . ?
Co1 N31 C32 S33 161(76) . . . . ?
O51 Co2 O41 C41 -72.0(9) . . . . ?
N61 Co2 O41 C41 111.4(9) . . . . ?
N48 Co2 O41 C41 19.2(8) . . . . ?
N58 Co2 O41 C41 -159.2(9) . . . . ?
Co2 O41 C41 C46 -14.3(16) . . . . ?
Co2 O41 C41 C42 168.3(7) . . . . ?
O41 C41 C42 C43 -177.5(10) . . . . ?
C46 C41 C42 C43 4.8(17) . . . . ?
O41 C41 C42 O42 -1.7(15) . . . . ?
C46 C41 C42 O42 -179.4(10) . . . . ?
C43 C42 O42 C421 -12.0(17) . . . . ?
C41 C42 O42 C421 172.2(11) . . . . ?
O42 C42 C43 C44 -178.0(11) . . . . ?
C41 C42 C43 C44 -2.5(19) . . . . ?
C42 C43 C44 C45 0(2) . . . . ?
C43 C44 C45 C46 0.2(19) . . . . ?
C44 C45 C46 C41 2.3(18) . . . . ?
C44 C45 C46 C47 -176.0(11) . . . . ?
O41 C41 C46 C45 178.0(11) . . . . ?
C42 C41 C46 C45 -4.6(17) . . . . ?
O41 C41 C46 C47 -3.9(18) . . . . ?
C42 C41 C46 C47 173.6(10) . . . . ?
C45 C46 C47 N48 -171.4(12) . . . . ?
C41 C46 C47 N48 10.2(19) . . . . ?
C46 C47 N48 C49 -176.9(11) . . . . ?
C46 C47 N48 Co2 2.3(17) . . . . ?
O51 Co2 N48 C47 105.2(10) . . . . ?
O41 Co2 N48 C47 -13.7(10) . . . . ?
N61 Co2 N48 C47 -135.6(10) . . . . ?
N58 Co2 N48 C47 52(15) . . . . ?
O51 Co2 N48 C49 -75.7(9) . . . . ?
O41 Co2 N48 C49 165.5(9) . . . . ?
N61 Co2 N48 C49 43.5(9) . . . . ?
N58 Co2 N48 C49 -129(14) . . . . ?
C47 N48 C49 C410 -92.1(13) . . . . ?
Co2 N48 C49 C410 88.6(12) . . . . ?
N48 C49 C410 N411 -67.2(15) . . . . ?
C49 C410 N411 C412 179.8(11) . . . . ?
C49 C410 N411 C413 -59.4(15) . . . . ?
O41 Co2 O51 C51 -58.0(10) . . . . ?
N61 Co2 O51 C51 118.7(9) . . . . ?
N48 Co2 O51 C51 -149.0(10) . . . . ?
N58 Co2 O51 C51 29.7(9) . . . . ?
Co2 O51 C51 C52 156.6(9) . . . . ?
Co2 O51 C51 C56 -22.9(16) . . . . ?
O51 C51 C52 O52 2.0(16) . . . . ?
C56 C51 C52 O52 -178.6(10) . . . . ?
O51 C51 C52 C53 -174.7(10) . . . . ?
C56 C51 C52 C53 4.8(17) . . . . ?
C51 C52 O52 C521 172.1(10) . . . . ?
C53 C52 O52 C521 -11.4(17) . . . . ?
O52 C52 C53 C54 -179.8(13) . . . . ?
C51 C52 C53 C54 -3.4(19) . . . . ?
C52 C53 C54 C55 0(2) . . . . ?
C53 C54 C55 C56 1(2) . . . . ?
O51 C51 C56 C55 176.1(10) . . . . ?
C52 C51 C56 C55 -3.4(17) . . . . ?
O51 C51 C56 C57 -2.9(18) . . . . ?
C52 C51 C56 C57 177.6(11) . . . . ?
C54 C55 C56 C51 0.5(19) . . . . ?
C54 C55 C56 C57 179.5(14) . . . . ?
C51 C56 C57 N58 10(2) . . . . ?
C55 C56 C57 N58 -169.1(13) . . . . ?
C56 C57 N58 C59 -175.5(13) . . . . ?
C56 C57 N58 Co2 7.2(19) . . . . ?
O51 Co2 N58 C57 -21.2(10) . . . . ?
O41 Co2 N58 C57 97.8(10) . . . . ?
N61 Co2 N58 C57 -140.3(10) . . . . ?
N48 Co2 N58 C57 32(15) . . . . ?
O51 Co2 N58 C59 161.5(9) . . . . ?
O41 Co2 N58 C59 -79.5(9) . . . . ?
N61 Co2 N58 C59 42.4(10) . . . . ?
N48 Co2 N58 C59 -145(14) . . . . ?
C57 N58 C59 C510 -137.1(13) . . . . ?
Co2 N58 C59 C510 40.3(15) . . . . ?
N58 C59 C510 N511 58.5(16) . . . . ?
C59 C510 N511 C512 51.9(16) . . . . ?
C59 C510 N511 C513 175.9(12) . . . . ?
O51 Co2 N61 C62 63(9) . . . . ?
O41 Co2 N61 C62 -121(9) . . . . ?
N48 Co2 N61 C62 -29(9) . . . . ?
N58 Co2 N61 C62 151(9) . . . . ?
Co2 N61 C62 S63 -96(17) . . . . ?
N101 Co3 N71 C72 -116(5) . . . . ?
N81 Co3 N71 C72 126(5) . . . . ?
N91 Co3 N71 C72 1(5) . . . . ?
Co3 N71 C72 S73 -172(28) . . . . ?
N101 Co3 N81 C82A 24(6) . . . . ?
N71 Co3 N81 C82A 147(6) . . . . ?
N91 Co3 N81 C82A -94(6) . . . . ?
N101 Co3 N81 C82B -90(6) . . . . ?
N71 Co3 N81 C82B 33(6) . . . . ?
N91 Co3 N81 C82B 152(6) . . . . ?
Co3 N81 C82A C82B -141(6) . . . . ?
C82B N81 C82A S83A 22(39) . . . . ?
Co3 N81 C82A S83A -119(41) . . . . ?
C82B N81 C82A S83B 2(3) . . . . ?
Co3 N81 C82A S83B -139(5) . . . . ?
S83A C82A C82B N81 -179(2) . . . . ?
S83B C82A C82B N81 -178(3) . . . . ?
N81 C82A C82B S83B 178(3) . . . . ?
S83A C82A C82B S83B -1(4) . . . . ?
N81 C82A C82B S83A 179(2) . . . . ?
S83B C82A C82B S83A 1(4) . . . . ?
Co3 N81 C82B C82A 150(4) . . . . ?
C82A N81 C82B S83B -8(13) . . . . ?
Co3 N81 C82B S83B 141(13) . . . . ?
C82A N81 C82B S83A -1(2) . . . . ?
Co3 N81 C82B S83A 148(4) . . . . ?
C82B C82A S83A S83B 1(5) . . . . ?
N81 C82A S83A S83B -22(42) . . . . ?
N81 C82A S83A C82B -22(39) . . . . ?
S83B C82A S83A C82B -1(5) . . . . ?
C82A C82B S83A S83B -179(6) . . . . ?
N81 C82B S83A S83B -178(4) . . . . ?
N81 C82B S83A C82A 1(2) . . . . ?
S83B C82B S83A C82A 179(6) . . . . ?
C82A S83A S83B C82B 0(2) . . . . ?
C82B S83A S83B C82A 0(2) . . . . ?
C82A C82B S83B S83A 1(5) . . . . ?
N81 C82B S83B S83A 8(17) . . . . ?
N81 C82B S83B C82A 8(12) . . . . ?
S83A C82B S83B C82A -1(5) . . . . ?
C82B C82A S83B S83A -179(6) . . . . ?
N81 C82A S83B S83A 178(3) . . . . ?
N81 C82A S83B C82B -3(4) . . . . ?
S83A C82A S83B C82B 179(6) . . . . ?
N101 Co3 N91 C92 55(4) . . . . ?
N71 Co3 N91 C92 -65(4) . . . . ?
N81 Co3 N91 C92 173(4) . . . . ?
Co3 N91 C92 S93 4(43) . . . . ?
N71 Co3 N101 C502 127(6) . . . . ?
N81 Co3 N101 C502 -111(6) . . . . ?
N91 Co3 N101 C502 12(7) . . . . ?
Co3 N101 C502 S103 164(9) . . . . ?
C994 C992 C993 C995 37(19) . . . . ?
C995 C993 C994 C992 -156(13) . . . . ?
C994 C993 C995 C995 67(21) . . . 2_755 ?
C992 C993 C995 C995 50(24) . . . 2_755 ?
