#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:57:19 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179770 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/66/7006627.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_7006627
loop_
_publ_author_name
'Failes, Timothy W.'
'Hambley, Trevor W.'
_publ_section_title
;
 Models of hypoxia activated prodrugs: Co(III) complexes of hydroxamic
 acids.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1895
_journal_page_last               1901
_journal_paper_doi               10.1039/b512322d
_journal_year                    2006
_chemical_formula_moiety         '[Co(aha)tpa][Co(aha-H)tpa](ClO4)3'
_chemical_formula_sum            'C40 H47 Cl3 Co2 N10 O18'
_chemical_formula_weight         1180.09
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 102.061(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.339(9)
_cell_length_b                   18.173(10)
_cell_length_c                   16.754(9)
_cell_measurement_temperature    150(2)
_cell_volume                     4865(5)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    WINGX
_computing_publication_material  ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.925
_diffrn_measured_fraction_theta_max 0.925
_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  0.0577
_diffrn_reflns_av_sigmaI/netI    0.0859
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27305
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         1.27
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            grey/green
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2408
_refine_diff_density_max         1.327
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     674
_refine_ls_number_reflns         11238
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.1278
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0701P)²+14.4387P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1393
_refine_ls_wR_factor_ref         0.1818
_reflns_number_gt                6540
_reflns_number_total             11238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b512322d.txt
_cod_data_source_block           twf33
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        4865(4)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7006627
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_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
C1 C 0.4243(3) 0.3584(3) 0.7740(3) 0.0248(10) Uani 1 1 d . . .
H1 H 0.4388 0.4022 0.8023 0.030 Uiso 1 1 calc R . .
C2 C 0.3886(3) 0.3609(3) 0.6919(3) 0.0318(12) Uani 1 1 d . . .
H2 H 0.3783 0.4058 0.6652 0.038 Uiso 1 1 calc R . .
C3 C 0.3681(3) 0.2957(3) 0.6498(3) 0.0353(13) Uani 1 1 d . . .
H3 H 0.3455 0.2964 0.5940 0.042 Uiso 1 1 calc R . .
C4 C 0.3815(4) 0.2299(3) 0.6911(3) 0.0404(14) Uani 1 1 d . . .
H4 H 0.3671 0.1857 0.6637 0.048 Uiso 1 1 calc R . .
C5 C 0.4165(3) 0.2303(3) 0.7733(3) 0.0307(11) Uani 1 1 d . . .
C6 C 0.4278(4) 0.1636(3) 0.8277(3) 0.0367(13) Uani 1 1 d . . .
H6A H 0.3769 0.1543 0.8473 0.044 Uiso 1 1 calc R . .
H6B H 0.4392 0.1208 0.7972 0.044 Uiso 1 1 calc R . .
C7 C 0.6454(3) 0.3546(3) 0.9155(3) 0.0284(11) Uani 1 1 d . . .
H7 H 0.6206 0.3975 0.9293 0.034 Uiso 1 1 calc R . .
C8 C 0.7259(3) 0.3569(3) 0.9047(3) 0.0347(12) Uani 1 1 d . . .
H8 H 0.7554 0.4011 0.9101 0.042 Uiso 1 1 calc R . .
C9 C 0.7634(3) 0.2921(4) 0.8856(3) 0.0409(14) Uani 1 1 d . . .
H9 H 0.8182 0.2924 0.8783 0.049 Uiso 1 1 calc R . .
C10 C 0.7180(3) 0.2275(3) 0.8777(3) 0.0369(13) Uani 1 1 d . . .
H10 H 0.7423 0.1837 0.8657 0.044 Uiso 1 1 calc R . .
C11 C 0.6370(3) 0.2285(3) 0.8877(3) 0.0249(10) Uani 1 1 d . . .
C12 C 0.5809(4) 0.1621(3) 0.8769(3) 0.0364(13) Uani 1 1 d . . .
H12A H 0.5716 0.1461 0.8205 0.044 Uiso 1 1 calc R . .
H12B H 0.6087 0.1224 0.9107 0.044 Uiso 1 1 calc R . .
C13 C 0.5757(3) 0.2913(3) 1.0985(3) 0.0264(11) Uani 1 1 d . . .
H13 H 0.5778 0.3419 1.0909 0.032 Uiso 1 1 calc R . .
C14 C 0.6106(3) 0.2613(3) 1.1744(3) 0.0321(12) Uani 1 1 d . . .
H14 H 0.6355 0.2914 1.2175 0.039 Uiso 1 1 calc R . .
C15 C 0.6077(3) 0.1867(3) 1.1846(3) 0.0363(13) Uani 1 1 d . . .
H15 H 0.6311 0.1657 1.2348 0.044 Uiso 1 1 calc R . .
C16 C 0.5700(3) 0.1426(3) 1.1204(3) 0.0318(12) Uani 1 1 d . . .
H16 H 0.5680 0.0918 1.1267 0.038 Uiso 1 1 calc R . .
C17 C 0.5354(3) 0.1749(3) 1.0465(3) 0.0254(10) Uani 1 1 d . . .
C18 C 0.4892(3) 0.1343(3) 0.9730(3) 0.0297(11) Uani 1 1 d . . .
H18A H 0.4304 0.1303 0.9749 0.036 Uiso 1 1 calc R . .
H18B H 0.5118 0.0851 0.9717 0.036 Uiso 1 1 calc R . .
C19 C 0.4146(3) 0.3844(3) 0.9892(3) 0.0235(10) Uani 1 1 d . . .
C20 C 0.4018(3) 0.4564(3) 1.0279(3) 0.0340(12) Uani 1 1 d . . .
H20A H 0.3849 0.4929 0.9862 0.051 Uiso 1 1 calc R . .
H20B H 0.4532 0.4715 1.0632 0.051 Uiso 1 1 calc R . .
H20C H 0.3592 0.4512 1.0592 0.051 Uiso 1 1 calc R . .
C21 C 0.1403(3) 0.3310(3) 0.2063(3) 0.0251(10) Uani 1 1 d . . .
H21 H 0.1204 0.3733 0.1775 0.030 Uiso 1 1 calc R . .
C22 C 0.1805(3) 0.3371(3) 0.2868(3) 0.0320(12) Uani 1 1 d . . .
H22 H 0.1877 0.3829 0.3120 0.038 Uiso 1 1 calc R . .
C23 C 0.2100(3) 0.2743(3) 0.3297(3) 0.0344(12) Uani 1 1 d . . .
H23 H 0.2374 0.2774 0.3841 0.041 Uiso 1 1 calc R . .
C24 C 0.1982(3) 0.2066(3) 0.2909(3) 0.0344(12) Uani 1 1 d . . .
H24 H 0.2174 0.1637 0.3191 0.041 Uiso 1 1 calc R . .
C25 C 0.1576(3) 0.2034(3) 0.2095(3) 0.0275(11) Uani 1 1 d . . .
C26 C 0.1480(3) 0.1349(3) 0.1587(3) 0.0329(12) Uani 1 1 d . . .
H26A H 0.2003 0.1239 0.1425 0.039 Uiso 1 1 calc R . .
H26B H 0.1342 0.0938 0.1904 0.039 Uiso 1 1 calc R . .
C27 C -0.0768(3) 0.3144(3) 0.0769(3) 0.0300(11) Uani 1 1 d . . .
H27 H -0.0550 0.3593 0.0645 0.036 Uiso 1 1 calc R . .
C28 C -0.1552(3) 0.3122(3) 0.0937(3) 0.0378(13) Uani 1 1 d . . .
H28 H -0.1862 0.3551 0.0936 0.045 Uiso 1 1 calc R . .
C29 C -0.1879(3) 0.2450(4) 0.1107(3) 0.0436(15) Uani 1 1 d . . .
H29 H -0.2416 0.2426 0.1209 0.052 Uiso 1 1 calc R . .
C30 C -0.1406(3) 0.1816(3) 0.1127(3) 0.0362(13) Uani 1 1 d . . .
H30 H -0.1618 0.1362 0.1241 0.043 Uiso 1 1 calc R . .
C31 C -0.0611(3) 0.1877(3) 0.0971(3) 0.0249(10) Uani 1 1 d . . .
C32 C -0.0039(3) 0.1231(3) 0.0982(3) 0.0308(11) Uani 1 1 d . . .
H32A H 0.0029 0.0983 0.1505 0.037 Uiso 1 1 calc R . .
H32B H -0.0292 0.0885 0.0561 0.037 Uiso 1 1 calc R . .
C33 C -0.0076(3) 0.2530(3) -0.1165(3) 0.0260(10) Uani 1 1 d . . .
H33 H -0.0159 0.3031 -0.1101 0.031 Uiso 1 1 calc R . .
C34 C -0.0387(3) 0.2202(3) -0.1914(3) 0.0354(12) Uani 1 1 d . . .
H34 H -0.0676 0.2480 -0.2349 0.042 Uiso 1 1 calc R . .
C35 C -0.0263(4) 0.1462(3) -0.2008(3) 0.0403(14) Uani 1 1 d . . .
H35 H -0.0476 0.1234 -0.2504 0.048 Uiso 1 1 calc R . .
C36 C 0.0180(4) 0.1060(3) -0.1362(3) 0.0370(13) Uani 1 1 d . . .
H36 H 0.0279 0.0561 -0.1422 0.044 Uiso 1 1 calc R . .
C37 C 0.0474(3) 0.1407(3) -0.0624(3) 0.0266(11) Uani 1 1 d . . .
C38 C 0.0979(3) 0.1054(3) 0.0121(3) 0.0298(11) Uani 1 1 d . . .
H38A H 0.1571 0.1083 0.0115 0.036 Uiso 1 1 calc R . .
H38B H 0.0827 0.0539 0.0143 0.036 Uiso 1 1 calc R . .
C39 C 0.1470(3) 0.3660(3) 0.0066(3) 0.0235(10) Uani 1 1 d . . .
C40 C 0.1601(3) 0.4428(3) -0.0194(3) 0.0353(12) Uani 1 1 d . . .
H40A H 0.2130 0.4462 -0.0356 0.053 Uiso 1 1 calc R . .
H40B H 0.1596 0.4759 0.0252 0.053 Uiso 1 1 calc R . .
H40C H 0.1160 0.4559 -0.0647 0.053 Uiso 1 1 calc R . .
N1 N 0.4387(2) 0.2943(2) 0.8140(2) 0.0231(8) Uani 1 1 d . . .
N2 N 0.6009(2) 0.2914(2) 0.9066(2) 0.0213(8) Uani 1 1 d . . .
N3 N 0.5392(2) 0.2485(2) 1.0366(2) 0.0209(8) Uani 1 1 d . . .
N4 N 0.4990(3) 0.1765(2) 0.8983(2) 0.0269(9) Uani 1 1 d . . .
N5 N 0.3625(2) 0.3314(2) 0.9879(2) 0.0239(9) Uani 1 1 d . . .
N6 N 0.1289(2) 0.2656(2) 0.1681(2) 0.0222(8) Uani 1 1 d . . .
N7 N -0.0306(2) 0.2529(2) 0.0781(2) 0.0225(8) Uani 1 1 d . . .
N8 N 0.0340(2) 0.2137(2) -0.0534(2) 0.0226(8) Uani 1 1 d . . .
N9 N 0.0801(2) 0.1455(2) 0.0845(2) 0.0235(8) Uani 1 1 d . . .
N10 N 0.2044(3) 0.3168(2) 0.0117(2) 0.0244(9) Uani 1 1 d . . .
O1 O 0.3851(2) 0.26659(17) 0.95054(19) 0.0242(7) Uani 1 1 d . . .
O2 O 0.48211(19) 0.37793(16) 0.95822(19) 0.0217(7) Uani 1 1 d . . .
O1W O -0.1454(3) 0.0673(3) -0.0723(3) 0.0623(13) Uani 1 1 d . . .
O3 O 0.18633(19) 0.24554(17) 0.0334(2) 0.0235(7) Uani 1 1 d . . .
O2W O 0.7069(5) 0.4964(5) 0.7723(5) 0.151(3) Uani 1 1 d . . .
O4 O 0.07639(19) 0.34813(16) 0.02420(19) 0.0219(7) Uani 1 1 d . . .
Co1 Co 0.49020(4) 0.28000(3) 0.92718(4) 0.01920(16) Uani 1 1 d . . .
Co2 Co 0.07877(4) 0.24870(3) 0.05539(4) 0.01877(15) Uani 1 1 d . . .
H10N H 0.254(5) 0.324(4) 0.006(4) 0.07(2) Uiso 1 1 d . . .
O5 O 0.3689(5) 0.5529(3) 0.7745(5) 0.132(3) Uani 1 1 d . . .
O6 O 0.2955(3) 0.5677(3) 0.8748(3) 0.0692(14) Uani 1 1 d . . .
O7 O 0.2704(3) 0.4675(3) 0.7897(4) 0.0742(16) Uani 1 1 d . . .
O8 O 0.2299(5) 0.5876(4) 0.7451(4) 0.142(3) Uani 1 1 d . . .
O9 O -0.0042(3) 0.5936(3) 0.2060(3) 0.0703(15) Uani 1 1 d . . .
O10 O 0.0147(3) 0.4789(2) 0.1532(3) 0.0721(15) Uani 1 1 d . . .
O11 O 0.1029(4) 0.5745(3) 0.1391(4) 0.103(2) Uani 1 1 d . . .
O12 O 0.1081(4) 0.5197(3) 0.2679(4) 0.0858(18) Uani 1 1 d . . .
O13 O 0.2680(9) 0.5470(6) 0.4736(7) 0.130(5) Uani 0.67 1 d P . .
O13A O 0.2125(7) 0.4961(8) 0.4239(9) 0.053(4) Uani 0.33 1 d P . .
O14 O 0.3462(3) 0.4830(3) 0.3986(3) 0.0715(15) Uani 1 1 d . . .
O15 O 0.2857(4) 0.4116(3) 0.4848(4) 0.103(2) Uani 1 1 d . . .
O16 O 0.3761(7) 0.4970(4) 0.5347(4) 0.160(4) Uani 1 1 d . . .
Cl1 Cl 0.28965(10) 0.54226(8) 0.79297(10) 0.0452(4) Uani 1 1 d . . .
Cl2 Cl 0.05795(11) 0.54168(8) 0.19095(10) 0.0481(4) Uani 1 1 d . . .
Cl3 Cl 0.30632(11) 0.48354(8) 0.46671(10) 0.0518(4) Uani 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 121.4(5) . . ?
C1 C2 C3 119.3(5) . . ?
C4 C3 C2 119.4(5) . . ?
C5 C4 C3 119.2(5) . . ?
N1 C5 C4 121.2(5) . . ?
N1 C5 C6 113.5(4) . . ?
C4 C5 C6 125.1(5) . . ?
N4 C6 C5 109.3(4) . . ?
N2 C7 C8 121.5(5) . . ?
C7 C8 C9 119.0(5) . . ?
C10 C9 C8 119.2(5) . . ?
C11 C10 C9 119.4(5) . . ?
N2 C11 C10 121.2(5) . . ?
N2 C11 C12 115.0(4) . . ?
C10 C11 C12 123.8(5) . . ?
N4 C12 C11 112.9(4) . . ?
N3 C13 C14 120.9(5) . . ?
C15 C14 C13 119.0(5) . . ?
C14 C15 C16 119.9(5) . . ?
C17 C16 C15 119.0(5) . . ?
N3 C17 C16 120.7(5) . . ?
N3 C17 C18 114.5(4) . . ?
C16 C17 C18 124.8(5) . . ?
C17 C18 N4 108.1(4) . . ?
N5 C19 O2 122.2(4) . . ?
N5 C19 C20 120.9(4) . . ?
O2 C19 C20 116.9(4) . . ?
N6 C21 C22 121.9(4) . . ?
C21 C22 C23 119.2(5) . . ?
C22 C23 C24 119.4(5) . . ?
C23 C24 C25 119.2(5) . . ?
N6 C25 C24 120.8(5) . . ?
N6 C25 C26 114.7(4) . . ?
C24 C25 C26 124.4(4) . . ?
N9 C26 C25 109.7(4) . . ?
N7 C27 C28 121.2(5) . . ?
C27 C28 C29 119.1(5) . . ?
C30 C29 C28 120.1(5) . . ?
C31 C30 C29 118.0(5) . . ?
N7 C31 C30 121.6(5) . . ?
N7 C31 C32 115.5(4) . . ?
C30 C31 C32 122.8(5) . . ?
N9 C32 C31 111.9(4) . . ?
N8 C33 C34 121.0(5) . . ?
C35 C34 C33 119.3(5) . . ?
C34 C35 C36 119.7(5) . . ?
C35 C36 C37 119.2(5) . . ?
N8 C37 C36 120.8(5) . . ?
N8 C37 C38 113.7(4) . . ?
C36 C37 C38 125.5(5) . . ?
C37 C38 N9 107.5(4) . . ?
N10 C39 O4 119.0(4) . . ?
N10 C39 C40 121.6(4) . . ?
O4 C39 C40 119.4(4) . . ?
C1 N1 C5 119.5(4) . . ?
C1 N1 Co1 127.2(3) . . ?
C5 N1 Co1 113.3(3) . . ?
C7 N2 C11 119.6(4) . . ?
C7 N2 Co1 125.2(3) . . ?
C11 N2 Co1 115.0(3) . . ?
C13 N3 C17 120.4(4) . . ?
C13 N3 Co1 126.6(3) . . ?
C17 N3 Co1 113.0(3) . . ?
C12 N4 C6 111.9(4) . . ?
C12 N4 C18 111.8(4) . . ?
C6 N4 C18 112.2(4) . . ?
C12 N4 Co1 110.3(3) . . ?
C6 N4 Co1 105.1(3) . . ?
C18 N4 Co1 105.0(3) . . ?
C19 N5 O1 113.5(4) . . ?
C21 N6 C25 119.6(4) . . ?
C21 N6 Co2 126.7(3) . . ?
C25 N6 Co2 113.6(3) . . ?
C27 N7 C31 119.9(4) . . ?
C27 N7 Co2 125.2(4) . . ?
C31 N7 Co2 114.9(3) . . ?
C33 N8 C37 120.0(4) . . ?
C33 N8 Co2 127.0(3) . . ?
C37 N8 Co2 112.9(3) . . ?
C26 N9 C38 112.0(4) . . ?
C26 N9 C32 112.5(4) . . ?
C38 N9 C32 109.4(4) . . ?
C26 N9 Co2 107.5(3) . . ?
C38 N9 Co2 105.2(3) . . ?
C32 N9 Co2 109.9(3) . . ?
C39 N10 O3 118.2(4) . . ?
N5 O1 Co1 108.8(2) . . ?
C19 O2 Co1 108.0(3) . . ?
N10 O3 Co2 106.4(2) . . ?
C39 O4 Co2 109.7(3) . . ?
O1 Co1 O2 86.78(14) . . ?
O1 Co1 N2 177.71(15) . . ?
O2 Co1 N2 94.07(15) . . ?
O1 Co1 N1 89.57(15) . . ?
O2 Co1 N1 95.98(15) . . ?
N2 Co1 N1 92.45(16) . . ?
O1 Co1 N3 88.79(15) . . ?
O2 Co1 N3 93.29(15) . . ?
N2 Co1 N3 89.04(16) . . ?
N1 Co1 N3 170.48(16) . . ?
O1 Co1 N4 92.58(16) . . ?
O2 Co1 N4 178.15(15) . . ?
N2 Co1 N4 86.50(17) . . ?
N1 Co1 N4 85.75(17) . . ?
N3 Co1 N4 84.96(16) . . ?
O3 Co2 O4 86.59(13) . . ?
O3 Co2 N7 179.45(16) . . ?
O4 Co2 N7 92.94(15) . . ?
O3 Co2 N6 88.46(15) . . ?
O4 Co2 N6 95.73(15) . . ?
N7 Co2 N6 91.30(16) . . ?
O3 Co2 N8 89.44(15) . . ?
O4 Co2 N8 94.16(15) . . ?
N7 Co2 N8 90.89(16) . . ?
N6 Co2 N8 169.75(16) . . ?
O3 Co2 N9 93.35(15) . . ?
O4 Co2 N9 178.48(15) . . ?
N7 Co2 N9 87.13(17) . . ?
N6 Co2 N9 85.79(16) . . ?
N8 Co2 N9 84.32(16) . . ?
Cl3 O13 O13A 69.0(7) . . ?
O13 O13A Cl3 52.4(5) . . ?
O7 Cl1 O8 115.3(5) . . ?
O7 Cl1 O5 109.7(3) . . ?
O8 Cl1 O5 111.0(5) . . ?
O7 Cl1 O6 108.8(3) . . ?
O8 Cl1 O6 105.0(4) . . ?
O5 Cl1 O6 106.6(4) . . ?
O11 Cl2 O10 110.3(4) . . ?
O11 Cl2 O12 114.0(4) . . ?
O10 Cl2 O12 108.4(3) . . ?
O11 Cl2 O9 108.2(3) . . ?
O10 Cl2 O9 107.4(3) . . ?
O12 Cl2 O9 108.3(3) . . ?
O13 Cl3 O15 130.7(6) . . ?
O13 Cl3 O14 112.2(5) . . ?
O15 Cl3 O14 109.8(4) . . ?
O13 Cl3 O16 95.3(7) . . ?
O15 Cl3 O16 99.9(4) . . ?
O14 Cl3 O16 102.3(5) . . ?
O13 Cl3 O13A 58.7(7) . . ?
O15 Cl3 O13A 88.7(6) . . ?
O14 Cl3 O13A 101.6(6) . . ?
O16 Cl3 O13A 150.0(7) . . ?
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
C1 N1 1.341(6) . ?
C1 C2 1.378(6) . ?
C2 C3 1.384(8) . ?
C3 C4 1.377(8) . ?
C4 C5 1.376(7) . ?
C5 N1 1.360(6) . ?
C5 C6 1.505(7) . ?
C6 N4 1.495(6) . ?
C7 N2 1.350(6) . ?
C7 C8 1.366(7) . ?
C8 C9 1.395(8) . ?
C9 C10 1.379(8) . ?
C10 C11 1.369(7) . ?
C11 N2 1.355(6) . ?
C11 C12 1.503(7) . ?
C12 N4 1.479(7) . ?
C13 N3 1.333(6) . ?
C13 C14 1.391(7) . ?
C14 C15 1.369(8) . ?
C15 C16 1.380(8) . ?
C16 C17 1.379(7) . ?
C17 N3 1.352(6) . ?
C17 C18 1.497(7) . ?
C18 N4 1.504(6) . ?
C19 N5 1.283(6) . ?
C19 O2 1.319(5) . ?
C19 C20 1.494(6) . ?
C21 N6 1.344(6) . ?
C21 C22 1.375(7) . ?
C22 C23 1.381(7) . ?
C23 C24 1.386(7) . ?
C24 C25 1.388(7) . ?
C25 N6 1.357(6) . ?
C25 C26 1.497(7) . ?
C26 N9 1.495(6) . ?
C27 N7 1.347(6) . ?
C27 C28 1.369(7) . ?
C28 C29 1.384(8) . ?
C29 C30 1.384(8) . ?
C30 C31 1.382(7) . ?
C31 N7 1.349(6) . ?
C31 C32 1.499(7) . ?
C32 N9 1.496(6) . ?
C33 N8 1.339(6) . ?
C33 C34 1.386(7) . ?
C34 C35 1.373(8) . ?
C35 C36 1.378(8) . ?
C36 C37 1.382(7) . ?
C37 N8 1.358(6) . ?
C37 C38 1.491(7) . ?
C38 N9 1.495(6) . ?
C39 N10 1.286(6) . ?
C39 O4 1.291(5) . ?
C39 C40 1.491(7) . ?
N1 Co1 1.924(4) . ?
N2 Co1 1.922(4) . ?
N3 Co1 1.927(4) . ?
N4 Co1 1.955(4) . ?
N5 O1 1.418(5) . ?
N6 Co2 1.920(4) . ?
N7 Co2 1.905(4) . ?
N8 Co2 1.924(4) . ?
N9 Co2 1.936(4) . ?
N10 O3 1.393(5) . ?
O1 Co1 1.855(3) . ?
O2 Co1 1.867(3) . ?
O3 Co2 1.870(3) . ?
O4 Co2 1.879(3) . ?
O5 Cl1 1.407(6) . ?
O6 Cl1 1.431(5) . ?
O7 Cl1 1.394(5) . ?
O8 Cl1 1.396(6) . ?
O9 Cl2 1.446(5) . ?
O10 Cl2 1.418(5) . ?
O11 Cl2 1.384(6) . ?
O12 Cl2 1.433(6) . ?
O13 Cl3 1.329(8) . ?
O13 O13A 1.434(18) . ?
O13A Cl3 1.567(11) . ?
O14 Cl3 1.428(5) . ?
O15 Cl3 1.399(6) . ?
O16 Cl3 1.454(8) . ?
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
N1 C1 C2 C3 -0.8(7) . . . . ?
C1 C2 C3 C4 1.9(8) . . . . ?
C2 C3 C4 C5 -1.2(8) . . . . ?
C3 C4 C5 N1 -0.7(8) . . . . ?
C3 C4 C5 C6 174.3(5) . . . . ?
N1 C5 C6 N4 -30.5(6) . . . . ?
C4 C5 C6 N4 154.1(5) . . . . ?
N2 C7 C8 C9 -1.2(8) . . . . ?
C7 C8 C9 C10 0.3(8) . . . . ?
C8 C9 C10 C11 0.8(8) . . . . ?
C9 C10 C11 N2 -1.1(7) . . . . ?
C9 C10 C11 C12 177.2(5) . . . . ?
N2 C11 C12 N4 -6.6(6) . . . . ?
C10 C11 C12 N4 174.9(4) . . . . ?
N3 C13 C14 C15 0.6(7) . . . . ?
C13 C14 C15 C16 -0.5(8) . . . . ?
C14 C15 C16 C17 -0.2(8) . . . . ?
C15 C16 C17 N3 0.9(7) . . . . ?
C15 C16 C17 C18 -177.0(5) . . . . ?
N3 C17 C18 N4 29.8(6) . . . . ?
C16 C17 C18 N4 -152.2(5) . . . . ?
N6 C21 C22 C23 -0.1(8) . . . . ?
C21 C22 C23 C24 -0.2(8) . . . . ?
C22 C23 C24 C25 0.4(8) . . . . ?
C23 C24 C25 N6 -0.4(8) . . . . ?
C23 C24 C25 C26 174.1(5) . . . . ?
N6 C25 C26 N9 -22.7(6) . . . . ?
C24 C25 C26 N9 162.5(5) . . . . ?
N7 C27 C28 C29 -1.1(8) . . . . ?
C27 C28 C29 C30 1.6(8) . . . . ?
C28 C29 C30 C31 -0.1(8) . . . . ?
C29 C30 C31 N7 -2.0(7) . . . . ?
C29 C30 C31 C32 179.5(5) . . . . ?
N7 C31 C32 N9 4.9(6) . . . . ?
C30 C31 C32 N9 -176.4(4) . . . . ?
N8 C33 C34 C35 -0.1(8) . . . . ?
C33 C34 C35 C36 -1.1(8) . . . . ?
C34 C35 C36 C37 1.5(8) . . . . ?
C35 C36 C37 N8 -0.8(8) . . . . ?
C35 C36 C37 C38 -178.3(5) . . . . ?
N8 C37 C38 N9 30.7(6) . . . . ?
C36 C37 C38 N9 -151.7(5) . . . . ?
C2 C1 N1 C5 -1.1(7) . . . . ?
C2 C1 N1 Co1 178.4(4) . . . . ?
C4 C5 N1 C1 1.9(7) . . . . ?
C6 C5 N1 C1 -173.7(4) . . . . ?
C4 C5 N1 Co1 -177.7(4) . . . . ?
C6 C5 N1 Co1 6.7(6) . . . . ?
C8 C7 N2 C11 1.0(7) . . . . ?
C8 C7 N2 Co1 175.7(4) . . . . ?
C10 C11 N2 C7 0.2(7) . . . . ?
C12 C11 N2 C7 -178.2(4) . . . . ?
C10 C11 N2 Co1 -175.0(4) . . . . ?
C12 C11 N2 Co1 6.5(5) . . . . ?
C14 C13 N3 C17 0.0(7) . . . . ?
C14 C13 N3 Co1 -178.4(3) . . . . ?
C16 C17 N3 C13 -0.8(7) . . . . ?
C18 C17 N3 C13 177.3(4) . . . . ?
C16 C17 N3 Co1 177.8(4) . . . . ?
C18 C17 N3 Co1 -4.1(5) . . . . ?
C11 C12 N4 C6 120.3(5) . . . . ?
C11 C12 N4 C18 -112.8(5) . . . . ?
C11 C12 N4 Co1 3.6(5) . . . . ?
C5 C6 N4 C12 -81.7(5) . . . . ?
C5 C6 N4 C18 151.6(4) . . . . ?
C5 C6 N4 Co1 38.0(5) . . . . ?
C17 C18 N4 C12 79.9(5) . . . . ?
C17 C18 N4 C6 -153.4(4) . . . . ?
C17 C18 N4 Co1 -39.7(4) . . . . ?
O2 C19 N5 O1 0.0(6) . . . . ?
C20 C19 N5 O1 -178.6(4) . . . . ?
C22 C21 N6 C25 0.0(7) . . . . ?
C22 C21 N6 Co2 -177.0(4) . . . . ?
C24 C25 N6 C21 0.2(7) . . . . ?
C26 C25 N6 C21 -174.8(4) . . . . ?
C24 C25 N6 Co2 177.6(4) . . . . ?
C26 C25 N6 Co2 2.6(5) . . . . ?
C28 C27 N7 C31 -0.9(7) . . . . ?
C28 C27 N7 Co2 179.7(4) . . . . ?
C30 C31 N7 C27 2.5(7) . . . . ?
C32 C31 N7 C27 -178.8(4) . . . . ?
C30 C31 N7 Co2 -178.0(4) . . . . ?
C32 C31 N7 Co2 0.6(5) . . . . ?
C34 C33 N8 C37 0.8(7) . . . . ?
C34 C33 N8 Co2 -178.1(4) . . . . ?
C36 C37 N8 C33 -0.3(7) . . . . ?
C38 C37 N8 C33 177.4(4) . . . . ?
C36 C37 N8 Co2 178.7(4) . . . . ?
C38 C37 N8 Co2 -3.6(5) . . . . ?
C25 C26 N9 C38 146.2(4) . . . . ?
C25 C26 N9 C32 -90.1(5) . . . . ?
C25 C26 N9 Co2 31.1(5) . . . . ?
C37 C38 N9 C26 -158.7(4) . . . . ?
C37 C38 N9 C32 75.9(5) . . . . ?
C37 C38 N9 Co2 -42.2(4) . . . . ?
C31 C32 N9 C26 112.0(4) . . . . ?
C31 C32 N9 C38 -122.9(4) . . . . ?
C31 C32 N9 Co2 -7.9(5) . . . . ?
O4 C39 N10 O3 2.2(6) . . . . ?
C40 C39 N10 O3 -177.6(4) . . . . ?
C19 N5 O1 Co1 6.4(4) . . . . ?
N5 C19 O2 Co1 -6.3(5) . . . . ?
C20 C19 O2 Co1 172.4(4) . . . . ?
C39 N10 O3 Co2 -3.7(5) . . . . ?
N10 C39 O4 Co2 0.6(5) . . . . ?
C40 C39 O4 Co2 -179.6(4) . . . . ?
N5 O1 Co1 O2 -7.8(3) . . . . ?
N5 O1 Co1 N2 104(4) . . . . ?
N5 O1 Co1 N1 -103.8(3) . . . . ?
N5 O1 Co1 N3 85.6(3) . . . . ?
N5 O1 Co1 N4 170.5(3) . . . . ?
C19 O2 Co1 O1 7.7(3) . . . . ?
C19 O2 Co1 N2 -170.2(3) . . . . ?
C19 O2 Co1 N1 96.9(3) . . . . ?
C19 O2 Co1 N3 -80.9(3) . . . . ?
C19 O2 Co1 N4 -62(5) . . . . ?
C7 N2 Co1 O1 -112(4) . . . . ?
C11 N2 Co1 O1 63(4) . . . . ?
C7 N2 Co1 O2 -0.3(4) . . . . ?
C11 N2 Co1 O2 174.6(3) . . . . ?
C7 N2 Co1 N1 95.9(4) . . . . ?
C11 N2 Co1 N1 -89.2(3) . . . . ?
C7 N2 Co1 N3 -93.5(4) . . . . ?
C11 N2 Co1 N3 81.4(3) . . . . ?
C7 N2 Co1 N4 -178.5(4) . . . . ?
C11 N2 Co1 N4 -3.6(3) . . . . ?
C1 N1 Co1 O1 100.9(4) . . . . ?
C5 N1 Co1 O1 -79.6(3) . . . . ?
C1 N1 Co1 O2 14.2(4) . . . . ?
C5 N1 Co1 O2 -166.3(3) . . . . ?
C1 N1 Co1 N2 -80.2(4) . . . . ?
C5 N1 Co1 N2 99.4(4) . . . . ?
C1 N1 Co1 N3 -179(56) . . . . ?
C5 N1 Co1 N3 0.5(12) . . . . ?
C1 N1 Co1 N4 -166.5(4) . . . . ?
C5 N1 Co1 N4 13.0(4) . . . . ?
C13 N3 Co1 O1 -105.0(4) . . . . ?
C17 N3 Co1 O1 76.5(3) . . . . ?
C13 N3 Co1 O2 -18.3(4) . . . . ?
C17 N3 Co1 O2 163.2(3) . . . . ?
C13 N3 Co1 N2 75.7(4) . . . . ?
C17 N3 Co1 N2 -102.8(3) . . . . ?
C13 N3 Co1 N1 174.8(8) . . . . ?
C17 N3 Co1 N1 -3.7(11) . . . . ?
C13 N3 Co1 N4 162.3(4) . . . . ?
C17 N3 Co1 N4 -16.2(3) . . . . ?
C12 N4 Co1 O1 -178.1(3) . . . . ?
C6 N4 Co1 O1 61.0(3) . . . . ?
C18 N4 Co1 O1 -57.5(3) . . . . ?
C12 N4 Co1 O2 -108(5) . . . . ?
C6 N4 Co1 O2 131(5) . . . . ?
C18 N4 Co1 O2 12(5) . . . . ?
C12 N4 Co1 N2 -0.2(3) . . . . ?
C6 N4 Co1 N2 -121.1(3) . . . . ?
C18 N4 Co1 N2 120.4(3) . . . . ?
C12 N4 Co1 N1 92.5(3) . . . . ?
C6 N4 Co1 N1 -28.4(3) . . . . ?
C18 N4 Co1 N1 -146.9(3) . . . . ?
C12 N4 Co1 N3 -89.6(3) . . . . ?
C6 N4 Co1 N3 149.6(3) . . . . ?
C18 N4 Co1 N3 31.1(3) . . . . ?
N10 O3 Co2 O4 3.1(3) . . . . ?
N10 O3 Co2 N7 -29(17) . . . . ?
N10 O3 Co2 N6 -92.7(3) . . . . ?
N10 O3 Co2 N8 97.3(3) . . . . ?
N10 O3 Co2 N9 -178.4(3) . . . . ?
C39 O4 Co2 O3 -2.2(3) . . . . ?
C39 O4 Co2 N7 177.5(3) . . . . ?
C39 O4 Co2 N6 85.9(3) . . . . ?
C39 O4 Co2 N8 -91.4(3) . . . . ?
C39 O4 Co2 N9 -90(6) . . . . ?
C27 N7 Co2 O3 25(17) . . . . ?
C31 N7 Co2 O3 -154(16) . . . . ?
C27 N7 Co2 O4 -6.4(4) . . . . ?
C31 N7 Co2 O4 174.1(3) . . . . ?
C27 N7 Co2 N6 89.4(4) . . . . ?
C31 N7 Co2 N6 -90.1(3) . . . . ?
C27 N7 Co2 N8 -100.6(4) . . . . ?
C31 N7 Co2 N8 79.9(3) . . . . ?
C27 N7 Co2 N9 175.1(4) . . . . ?
C31 N7 Co2 N9 -4.3(3) . . . . ?
C21 N6 Co2 O3 96.8(4) . . . . ?
C25 N6 Co2 O3 -80.4(3) . . . . ?
C21 N6 Co2 O4 10.3(4) . . . . ?
C25 N6 Co2 O4 -166.9(3) . . . . ?
C21 N6 Co2 N7 -82.7(4) . . . . ?
C25 N6 Co2 N7 100.1(3) . . . . ?
C21 N6 Co2 N8 175.0(8) . . . . ?
C25 N6 Co2 N8 -2.2(11) . . . . ?
C21 N6 Co2 N9 -169.8(4) . . . . ?
C25 N6 Co2 N9 13.0(3) . . . . ?
C33 N8 Co2 O3 -105.3(4) . . . . ?
C37 N8 Co2 O3 75.7(3) . . . . ?
C33 N8 Co2 O4 -18.8(4) . . . . ?
C37 N8 Co2 O4 162.3(3) . . . . ?
C33 N8 Co2 N7 74.3(4) . . . . ?
C37 N8 Co2 N7 -104.7(3) . . . . ?
C33 N8 Co2 N6 176.5(8) . . . . ?
C37 N8 Co2 N6 -2.4(11) . . . . ?
C33 N8 Co2 N9 161.3(4) . . . . ?
C37 N8 Co2 N9 -17.7(3) . . . . ?
C26 N9 Co2 O3 63.7(3) . . . . ?
C38 N9 Co2 O3 -55.9(3) . . . . ?
C32 N9 Co2 O3 -173.5(3) . . . . ?
C26 N9 Co2 O4 151(6) . . . . ?
C38 N9 Co2 O4 32(6) . . . . ?
C32 N9 Co2 O4 -86(6) . . . . ?
C26 N9 Co2 N7 -116.1(3) . . . . ?
C38 N9 Co2 N7 124.4(3) . . . . ?
C32 N9 Co2 N7 6.7(3) . . . . ?
C26 N9 Co2 N6 -24.6(3) . . . . ?
C38 N9 Co2 N6 -144.1(3) . . . . ?
C32 N9 Co2 N6 98.2(3) . . . . ?
C26 N9 Co2 N8 152.8(3) . . . . ?
C38 N9 Co2 N8 33.2(3) . . . . ?
C32 N9 Co2 N8 -84.5(3) . . . . ?
O13A O13 Cl3 O15 -56.1(9) . . . . ?
O13A O13 Cl3 O14 90.4(8) . . . . ?
O13A O13 Cl3 O16 -164.0(7) . . . . ?
O13 O13A Cl3 O15 141.0(7) . . . . ?
O13 O13A Cl3 O14 -109.0(6) . . . . ?
O13 O13A Cl3 O16 33.2(13) . . . . ?
