#------------------------------------------------------------------------------
#$Date: 2016-03-25 17:09:38 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180005 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/99/7029948.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_7029948
loop_
_publ_author_name
'Silva, Telma F. S.'
'Martins, Luísa M D R S'
'Guedes da Silva, M Fátima C'
'Fernandes, Alexandra R.'
'Silva, Ana'
'Borralho, Pedro M.'
'Santos, Susana'
'Rodrigues, Cecília M P'
'Pombeiro, Armando J. L.'
_publ_section_title
;
 Cobalt complexes bearing scorpionate ligands: synthesis,
 characterization, cytotoxicity and DNA cleavage.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12888
_journal_page_last               12897
_journal_paper_doi               10.1039/c2dt11577h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety
'C22 H24 Co N12 O2, 2(C11 H18 Co N6 O4), 6(H2 O), 6(Cl)'
_chemical_formula_sum            'C44 H72 Cl6 Co3 N24 O16'
_chemical_formula_weight         1582.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.336(13)
_cell_angle_beta                 105.474(13)
_cell_angle_gamma                102.185(9)
_cell_formula_units_Z            1
_cell_length_a                   11.590(3)
_cell_length_b                   11.736(2)
_cell_length_c                   13.908(5)
_cell_measurement_reflns_used    4019
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.58
_cell_measurement_theta_min      2.75
_cell_volume                     1638.2(8)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0407
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14754
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.75
_exptl_absorpt_coefficient_mu    1.077
_exptl_absorpt_correction_T_max  0.7898
_exptl_absorpt_correction_T_min  0.7044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             815
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.23
_refine_diff_density_max         2.113
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         5842
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0782
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0789P)²+4.6891P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1466
_refine_ls_wR_factor_ref         0.1614
_reflns_number_gt                4331
_reflns_number_total             5842
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11577h.txt
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'TRICLINIC' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_database_code               7029948
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
C1 C 0.6969(5) 0.2307(5) 0.5666(5) 0.0320(12) Uani 1 1 d .
H1A H 0.6338 0.1672 0.4986 0.038 Uiso 1 1 calc R
H1B H 0.7375 0.1875 0.6075 0.038 Uiso 1 1 calc R
C2 C 0.3299(5) -0.0041(5) 0.2287(4) 0.0310(12) Uani 1 1 d .
H2A H 0.2504 -0.0265 0.2398 0.037 Uiso 1 1 calc R
H2B H 0.3426 -0.0820 0.1895 0.037 Uiso 1 1 calc R
C10 C 0.7944(5) 0.3176(5) 0.5445(4) 0.0244(11) Uani 1 1 d .
C11 C 0.7254(5) 0.5028(5) 0.3938(4) 0.0317(12) Uani 1 1 d .
H11 H 0.7486 0.5620 0.3651 0.038 Uiso 1 1 calc R
C12 C 0.6098(5) 0.3638(6) 0.4336(5) 0.0395(14) Uani 1 1 d .
H12 H 0.5425 0.3098 0.4388 0.047 Uiso 1 1 calc R
C13 C 0.6013(6) 0.4402(6) 0.3779(5) 0.0454(16) Uani 1 1 d .
H13 H 0.5279 0.4488 0.3376 0.054 Uiso 1 1 calc R
C14 C 0.9854(7) 0.2106(5) 0.4018(5) 0.0446(16) Uani 1 1 d .
H14 H 1.0464 0.2228 0.3707 0.054 Uiso 1 1 calc R
C15 C 0.8443(7) 0.1189(5) 0.4541(5) 0.0480(17) Uani 1 1 d .
H15 H 0.7900 0.0599 0.4673 0.058 Uiso 1 1 calc R
C16 C 0.9253(8) 0.0955(6) 0.4008(6) 0.057(2) Uani 1 1 d .
H16 H 0.9373 0.0183 0.3702 0.069 Uiso 1 1 calc R
C17 C 1.0584(5) 0.5650(5) 0.7496(4) 0.0265(11) Uani 1 1 d .
H17 H 1.1324 0.6325 0.7742 0.032 Uiso 1 1 calc R
C18 C 0.9008(5) 0.4237(5) 0.7492(4) 0.0241(11) Uani 1 1 d .
H18 H 0.8458 0.3743 0.7695 0.029 Uiso 1 1 calc R
C19 C 1.0090(5) 0.5215(5) 0.8169(4) 0.0276(11) Uani 1 1 d .
H19 H 1.0426 0.5526 0.8923 0.033 Uiso 1 1 calc R
C20 C 0.3229(4) 0.0767(4) 0.1609(4) 0.0215(10) Uani 1 1 d .
C21 C 0.2722(5) 0.3717(5) 0.2384(4) 0.0296(12) Uani 1 1 d .
H21 H 0.2661 0.4454 0.2288 0.036 Uiso 1 1 calc R
C22 C 0.2704(5) 0.2276(6) 0.3064(4) 0.0320(13) Uani 1 1 d .
H22 H 0.2631 0.1820 0.3496 0.038 Uiso 1 1 calc R
C23 C 0.2548(5) 0.3427(5) 0.3224(5) 0.0366(14) Uani 1 1 d .
H23 H 0.2361 0.3920 0.3793 0.044 Uiso 1 1 calc R
C24 C 0.5688(5) 0.1857(5) 0.0740(4) 0.0262(11) Uani 1 1 d .
H24 H 0.6042 0.2273 0.0367 0.031 Uiso 1 1 calc R
C25 C 0.5467(5) 0.0770(5) 0.1746(4) 0.0277(12) Uani 1 1 d .
H25 H 0.5597 0.0310 0.2178 0.033 Uiso 1 1 calc R
C26 C 0.6290(5) 0.1255(5) 0.1326(4) 0.0288(12) Uani 1 1 d .
H26 H 0.7096 0.1195 0.1415 0.035 Uiso 1 1 calc R
C27 C 0.0874(5) -0.0257(4) -0.0965(4) 0.0235(11) Uani 1 1 d .
H27 H 0.0457 -0.0138 -0.1578 0.028 Uiso 1 1 calc R
C28 C 0.1360(5) -0.1146(5) 0.0195(4) 0.0266(11) Uani 1 1 d .
H28 H 0.1369 -0.1707 0.0541 0.032 Uiso 1 1 calc R
C29 C 0.0514(5) -0.1353(5) -0.0785(4) 0.0278(12) Uani 1 1 d .
H29 H -0.0168 -0.2082 -0.1241 0.033 Uiso 1 1 calc R
N11 N 0.8053(4) 0.4668(4) 0.4550(3) 0.0253(9) Uani 1 1 d .
N12 N 0.7339(4) 0.3805(4) 0.4800(3) 0.0234(9) Uani 1 1 d .
N14 N 0.9458(4) 0.3020(4) 0.4525(4) 0.0280(10) Uani 1 1 d .
N15 N 0.8575(4) 0.2432(4) 0.4841(4) 0.0274(10) Uani 1 1 d .
N17 N 0.9871(4) 0.4986(4) 0.6460(3) 0.0238(9) Uani 1 1 d .
N18 N 0.8888(4) 0.4122(4) 0.6468(3) 0.0208(9) Uani 1 1 d .
N21 N 0.2985(4) 0.2813(4) 0.1730(3) 0.0233(9) Uani 1 1 d .
N22 N 0.2984(4) 0.1922(4) 0.2158(3) 0.0224(9) Uani 1 1 d .
N24 N 0.4541(4) 0.1764(4) 0.0777(3) 0.0228(9) Uani 1 1 d .
N25 N 0.4412(4) 0.1091(4) 0.1405(3) 0.0208(9) Uani 1 1 d .
N27 N 0.1888(4) 0.0596(4) -0.0149(3) 0.0200(9) Uani 1 1 d .
N28 N 0.2186(4) 0.0038(4) 0.0567(3) 0.0208(9) Uani 1 1 d .
O1 O 0.6388(4) 0.3045(4) 0.6263(3) 0.0408(10) Uani 1 1 d .
H1 H 0.5861 0.2587 0.6389 0.061 Uiso 1 1 calc R
O2 O 0.4299(4) 0.0617(4) 0.3308(3) 0.0376(9) Uani 1 1 d .
H2 H 0.4187 0.1271 0.3644 0.056 Uiso 1 1 calc R
O10 O 0.4851(4) 0.1851(4) 0.7841(3) 0.0412(10) Uani 1 1 d D
O20 O 0.1845(4) 0.2631(4) 0.6923(4) 0.0500(11) Uani 1 1 d D
O21 O 0.2996(4) 0.1840(4) -0.1407(3) 0.0416(10) Uani 1 1 d .
O22 O 0.1481(3) 0.3062(3) -0.0297(3) 0.0338(9) Uani 1 1 d .
O23 O 0.4220(4) 0.4234(4) 0.0669(4) 0.0437(11) Uani 1 1 d .
O30 O 0.3286(4) 0.5049(4) 0.8519(3) 0.0402(10) Uani 1 1 d .
Co1 Co 1.0000 0.5000 0.5000 0.0198(2) Uani 1 2 d S
Co2 Co 0.30604(6) 0.24218(6) 0.01719(5) 0.02201(19) Uani 1 1 d .
Cl1 Cl 0.35139(13) 0.15470(14) 0.53883(11) 0.0389(4) Uani 1 1 d .
Cl2 Cl 0.25831(11) 0.60930(11) 0.06349(9) 0.0244(3) Uani 1 1 d .
Cl3 Cl 0.95068(12) 0.13970(11) 0.73642(10) 0.0256(3) Uani 1 1 d .
H21A H 0.2583 0.2311 -0.1756 0.038 Uiso 1 1 d .
H21C H 0.3847 0.2008 -0.1407 0.038 Uiso 1 1 d .
H22B H 0.0944 0.2516 -0.1037 0.038 Uiso 1 1 d .
H22C H 0.1783 0.3913 -0.0254 0.038 Uiso 1 1 d .
H10A H 0.456(5) 0.178(6) 0.718(2) 0.038 Uiso 1 1 d D
H10B H 0.538(5) 0.260(3) 0.825(4) 0.038 Uiso 1 1 d D
H20A H 0.200(6) 0.221(5) 0.638(3) 0.038 Uiso 1 1 d D
H20B H 0.1077 0.2266 0.6937 0.038 Uiso 1 1 d .
H23A H 0.3922 0.4846 0.0538 0.038 Uiso 1 1 d .
H23B H 0.5109 0.4565 0.1048 0.038 Uiso 1 1 d .
H30A H 0.2988 0.5256 0.9022 0.038 Uiso 1 1 d .
H30B H 0.2967 0.4256 0.8236 0.038 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'
Co Co 0.3494 0.9721 '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'
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
O1 C1 C10 108.5(4) . .
O1 C1 H1A 110.0 . .
C10 C1 H1A 110.0 . .
O1 C1 H1B 110.0 . .
C10 C1 H1B 110.0 . .
H1A C1 H1B 108.4 . .
O2 C2 C20 111.4(4) . .
O2 C2 H2A 109.4 . .
C20 C2 H2A 109.4 . .
O2 C2 H2B 109.4 . .
C20 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
N18 C10 N15 108.7(4) . .
N18 C10 N12 109.8(4) . .
N15 C10 N12 108.6(4) . .
N18 C10 C1 109.6(4) . .
N15 C10 C1 109.5(4) . .
N12 C10 C1 110.6(4) . .
N11 C11 C13 110.6(5) . .
N11 C11 H11 124.7 . .
C13 C11 H11 124.7 . .
N12 C12 C13 107.6(5) . .
N12 C12 H12 126.2 . .
C13 C12 H12 126.2 . .
C12 C13 C11 105.6(5) . .
C12 C13 H13 127.2 . .
C11 C13 H13 127.2 . .
N14 C14 C16 111.7(5) . .
N14 C14 H14 124.1 . .
C16 C14 H14 124.1 . .
N15 C15 C16 107.2(5) . .
N15 C15 H15 126.4 . .
C16 C15 H15 126.4 . .
C15 C16 C14 105.4(5) . .
C15 C16 H16 127.3 . .
C14 C16 H16 127.3 . .
N17 C17 C19 111.6(5) . .
N17 C17 H17 124.2 . .
C19 C17 H17 124.2 . .
N18 C18 C19 106.9(4) . .
N18 C18 H18 126.6 . .
C19 C18 H18 126.6 . .
C18 C19 C17 105.4(5) . .
C18 C19 H19 127.3 . .
C17 C19 H19 127.3 . .
N22 C20 N28 108.2(4) . .
N22 C20 N25 109.9(4) . .
N28 C20 N25 108.8(4) . .
N22 C20 C2 110.6(4) . .
N28 C20 C2 108.8(4) . .
N25 C20 C2 110.4(4) . .
N21 C21 C23 110.8(5) . .
N21 C21 H21 124.6 . .
C23 C21 H21 124.6 . .
N22 C22 C23 106.7(5) . .
N22 C22 H22 126.6 . .
C23 C22 H22 126.6 . .
C22 C23 C21 106.4(5) . .
C22 C23 H23 126.8 . .
C21 C23 H23 126.8 . .
N24 C24 C26 111.4(5) . .
N24 C24 H24 124.3 . .
C26 C24 H24 124.3 . .
C26 C25 N25 106.2(4) . .
C26 C25 H25 126.9 . .
N25 C25 H25 126.9 . .
C25 C26 C24 106.3(5) . .
C25 C26 H26 126.8 . .
C24 C26 H26 126.8 . .
N27 C27 C29 111.1(5) . .
N27 C27 H27 124.4 . .
C29 C27 H27 124.4 . .
N28 C28 C29 106.6(4) . .
N28 C28 H28 126.7 . .
C29 C28 H28 126.7 . .
C28 C29 C27 106.1(4) . .
C28 C29 H29 126.9 . .
C27 C29 H29 126.9 . .
C11 N11 N12 106.3(4) . .
C11 N11 Co1 133.6(4) . .
N12 N11 Co1 119.7(3) . .
C12 N12 N11 109.9(4) . .
C12 N12 C10 129.9(4) . .
N11 N12 C10 120.1(4) . .
C14 N14 N15 104.6(4) . .
C14 N14 Co1 135.0(4) . .
N15 N14 Co1 120.1(3) . .
C15 N15 N14 111.0(4) . .
C15 N15 C10 129.6(4) . .
N14 N15 C10 119.3(4) . .
C17 N17 N18 104.8(4) . .
C17 N17 Co1 134.7(3) . .
N18 N17 Co1 120.6(3) . .
C18 N18 N17 111.3(4) . .
C18 N18 C10 129.0(4) . .
N17 N18 C10 119.5(4) . .
C21 N21 N22 105.8(4) . .
C21 N21 Co2 132.9(4) . .
N22 N21 Co2 120.2(3) . .
C22 N22 N21 110.3(4) . .
C22 N22 C20 129.9(4) . .
N21 N22 C20 119.8(4) . .
C24 N24 N25 104.7(4) . .
C24 N24 Co2 136.0(3) . .
N25 N24 Co2 119.2(3) . .
C25 N25 N24 111.3(4) . .
C25 N25 C20 128.2(4) . .
N24 N25 C20 120.5(4) . .
C27 N27 N28 105.2(4) . .
C27 N27 Co2 134.9(3) . .
N28 N27 Co2 119.9(3) . .
C28 N28 N27 111.0(4) . .
C28 N28 C20 129.4(4) . .
N27 N28 C20 119.4(4) . .
C1 O1 H1 109.5 . .
C2 O2 H2 109.5 . .
H10A O10 H10B 110(6) . .
H20A O20 H20B 114 . .
Co2 O21 H21A 109.2 . .
Co2 O21 H21C 109.2 . .
H21A O21 H21C 108.8 . .
Co2 O22 H22B 109.3 . .
Co2 O22 H22C 109.3 . .
H22B O22 H22C 108.7 . .
Co2 O23 H23A 122.0 . .
Co2 O23 H23B 127.7 . .
H23A O23 H23B 110.3 . .
H30A O30 H30B 102.6 . .
N17 Co1 N17 179.999(1) 2_766 .
N17 Co1 N11 83.43(16) 2_766 2_766
N17 Co1 N11 96.57(16) . 2_766
N17 Co1 N11 96.57(16) 2_766 .
N17 Co1 N11 83.43(16) . .
N11 Co1 N11 180.0(2) 2_766 .
N17 Co1 N14 83.31(16) 2_766 2_766
N17 Co1 N14 96.69(16) . 2_766
N11 Co1 N14 82.99(17) 2_766 2_766
N11 Co1 N14 97.01(17) . 2_766
N17 Co1 N14 96.69(16) 2_766 .
N17 Co1 N14 83.30(16) . .
N11 Co1 N14 97.01(17) 2_766 .
N11 Co1 N14 82.99(17) . .
N14 Co1 N14 180.0 2_766 .
O23 Co2 O21 95.80(18) . .
O23 Co2 N21 90.57(17) . .
O21 Co2 N21 173.62(16) . .
O23 Co2 N24 94.23(15) . .
O21 Co2 N24 97.18(16) . .
N21 Co2 N24 82.59(16) . .
O23 Co2 N27 173.28(17) . .
O21 Co2 N27 90.85(16) . .
N21 Co2 N27 82.78(15) . .
N24 Co2 N27 83.95(15) . .
O23 Co2 O22 88.19(14) . .
O21 Co2 O22 88.76(16) . .
N21 Co2 O22 91.17(16) . .
N24 Co2 O22 173.32(15) . .
N27 Co2 O22 92.93(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.409(7) .
C1 C10 1.520(7) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 O2 1.418(6) .
C2 C20 1.533(7) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C10 N18 1.454(6) .
C10 N15 1.462(6) .
C10 N12 1.462(7) .
C11 N11 1.316(7) .
C11 C13 1.392(8) .
C11 H11 0.9300 .
C12 N12 1.353(7) .
C12 C13 1.359(9) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C14 N14 1.329(7) .
C14 C16 1.377(8) .
C14 H14 0.9300 .
C15 N15 1.348(7) .
C15 C16 1.363(9) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 N17 1.324(6) .
C17 C19 1.389(7) .
C17 H17 0.9300 .
C18 N18 1.353(6) .
C18 C19 1.364(7) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C20 N22 1.459(6) .
C20 N28 1.464(6) .
C20 N25 1.470(6) .
C21 N21 1.313(6) .
C21 C23 1.368(8) .
C21 H21 0.9300 .
C22 N22 1.346(7) .
C22 C23 1.357(8) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 N24 1.327(6) .
C24 C26 1.384(7) .
C24 H24 0.9300 .
C25 C26 1.361(7) .
C25 N25 1.363(6) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 N27 1.322(6) .
C27 C29 1.387(7) .
C27 H27 0.9300 .
C28 N28 1.356(6) .
C28 C29 1.362(7) .
C28 H28 0.9300 .
C29 H29 0.9300 .
N11 N12 1.362(5) .
N11 Co1 2.088(4) .
N14 N15 1.360(6) .
N14 Co1 2.104(4) .
N17 N18 1.361(5) .
N17 Co1 2.080(4) .
N21 N22 1.357(6) .
N21 Co2 2.099(4) .
N24 N25 1.365(5) .
N24 Co2 2.109(4) .
N27 N28 1.365(5) .
N27 Co2 2.117(4) .
O1 H1 0.8200 .
O2 H2 0.8200 .
O10 H10A 0.87(5) .
O10 H10B 0.86(5) .
O20 H20A 0.85(5) .
O20 H20B 0.910 .
O21 Co2 2.059(4) .
O21 H21A 0.964 .
O21 H21C 0.964 .
O22 Co2 2.143(4) .
O22 H22B 0.965 .
O22 H22C 0.964 .
O23 Co2 2.044(4) .
O23 H23A 0.907 .
O23 H23B 0.950 .
O30 H30A 0.852 .
O30 H30B 0.839 .
Co1 N17 2.080(4) 2_766
Co1 N11 2.088(4) 2_766
Co1 N14 2.104(4) 2_766
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
O1 H1 Cl1 0.82 2.52 3.112(4) 131.0 .
O2 H2 Cl1 0.82 2.69 3.198(4) 122.0 .
O21 H21A O20 0.964 1.995 2.875(6) 150.9(3) 1_554
O21 H21C O10 0.964 1.762 2.630(6) 148.1(3) 1_554
O22 H22B Cl3 0.965 2.1698 3.127(4) 171.1(2) 1_454
O22 H22C Cl2 0.964 2.3086 3.204(4) 154.0 .
O10 H10A Cl1 0.87(2) 2.36(2) 3.216(4) 172(6) .
O10 H10B Cl2 0.86(5) 2.31(4) 3.090(5) 150(6) 2_666
O20 H20A Cl1 0.85(5) 2.60(7) 3.384(5) 153(6) .
O20 H20B Cl3 0.910 2.2092 3.099(5) 165.6(3) 1_455
O23 H23A Cl2 0.907 2.3483 3.183(4) 153.0 .
O23 H23B O30 0.950 1.704 2.640(5) 167.9(3) 2_666
O30 H30A Cl2 0.852 2.3630 3.202(4) 168.5(3) 1_556
O30 H30B O20 0.839 2.039 2.798(6) 150.0 .
