#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:42:00 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179803 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/99/7009994.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_7009994
loop_
_publ_author_name
'Brechin, Euan K.'
'Graham, Alasdair'
'Parkin, Andrew'
'Parsons, Simon'
'Seddon, Annela M.'
'Winpenny, Richard E. P.'
_publ_section_title
;
 Structural studies of heptanuclear cobalt complexes and larger
 oligomers based on heptanuclear fragments
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3242
_journal_paper_doi               10.1039/b005019i
_journal_year                    2000
_chemical_formula_sum            'C119 H76 Cl26 Co13 N20 O30'
_chemical_formula_weight         3953.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 96.63(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.165(5)
_cell_length_b                   18.243(7)
_cell_length_c                   26.613(8)
_cell_measurement_temperature    150(2)
_cell_volume                     8278(5)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_method       'omega with learnt profile'
_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  0.2207
_diffrn_reflns_av_sigmaI/netI    0.1626
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            11996
_diffrn_reflns_theta_max         22.59
_diffrn_reflns_theta_min         2.53
_exptl_absorpt_coefficient_mu    1.753
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.453
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       lath
_exptl_crystal_F_000             3926
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.315
_refine_diff_density_min         -0.840
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.120
_refine_ls_matrix_type           full
_refine_ls_number_parameters     961
_refine_ls_number_reflns         10747
_refine_ls_number_restraints     1672
_refine_ls_restrained_S_all      1.007
_refine_ls_restrained_S_obs      0.992
_refine_ls_R_factor_all          0.1881
_refine_ls_R_factor_obs          0.0926
_refine_ls_shift/esd_max         0.018
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0887P)²+132.5922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2744
_refine_ls_wR_factor_obs         0.2013
_reflns_number_observed          5657
_reflns_number_total             10866
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005019i.txt
_cod_data_source_block           phtaco
_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 

The following automatic conversions were performed:

'_exptl_absorpt_correction_type' tag value 'Psi-scans' was replaced
with 'psi-scan' value.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0887P)^2^+132.5922P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0887P)^2^+132.5922P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        8277.9(47)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7009994
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, 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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.5000 0.5000 0.0000 0.0228(7) Uani 1 d SU .
Co2 Co 0.48915(11) 0.69975(11) 0.08733(8) 0.0260(5) Uani 1 d U .
Co3 Co 0.38580(11) 0.71383(11) -0.03405(8) 0.0266(5) Uani 1 d U .
Co4 Co 0.35465(11) 0.58474(11) 0.04424(7) 0.0225(5) Uani 1 d U .
Co5 Co 0.28721(11) 0.71361(11) 0.14330(8) 0.0271(5) Uani 1 d U .
Co6 Co 0.18788(11) 0.72425(11) 0.02953(8) 0.0275(5) Uani 1 d U .
Co7 Co 0.14124(12) 0.85086(13) 0.12393(8) 0.0353(6) Uani 1 d U .
O1 O 0.3883(5) 0.6971(5) 0.0398(3) 0.023(2) Uani 1 d U .
H1 H 0.3482(5) 0.7289(5) 0.0535(3) 0.028 Uiso 1 calc R .
N11 N 0.5268(6) 0.6150(4) 0.1370(3) 0.026(2) Uani 1 d DU .
C21 C 0.5572(8) 0.6101(4) 0.1859(3) 0.031(3) Uani 1 d DU .
C31 C 0.5696(8) 0.5456(4) 0.2119(3) 0.031(3) Uani 1 d DU .
H31 H 0.5945(8) 0.5445(4) 0.2457(3) 0.037 Uiso 1 calc R .
C41 C 0.5440(8) 0.4822(5) 0.1865(4) 0.036(3) Uani 1 d DU .
H41 H 0.5477(8) 0.4367(5) 0.2040(4) 0.044 Uiso 1 calc R .
C51 C 0.5133(8) 0.4841(4) 0.1368(4) 0.034(3) Uani 1 d DU .
H51 H 0.4983(8) 0.4401(4) 0.1192(4) 0.040 Uiso 1 calc R .
C61 C 0.5045(8) 0.5525(5) 0.1121(3) 0.028(3) Uani 1 d DU .
O61 O 0.4764(5) 0.5613(4) 0.0649(2) 0.025(2) Uani 1 d DU .
Cl1 Cl 0.5855(3) 0.6924(2) 0.2157(2) 0.0476(12) Uani 1 d DU .
N12 N 0.2726(6) 0.6188(4) 0.1860(3) 0.032(2) Uani 1 d DU .
C22 C 0.2338(8) 0.5893(5) 0.2222(4) 0.037(3) Uani 1 d DU .
C32 C 0.2225(9) 0.5160(5) 0.2285(5) 0.047(4) Uani 1 d DU .
H32 H 0.1919(9) 0.4978(5) 0.2533(5) 0.057 Uiso 1 calc R .
C42 C 0.2577(9) 0.4694(5) 0.1967(5) 0.042(4) Uani 1 d DU .
H42 H 0.2550(9) 0.4178(5) 0.2015(5) 0.050 Uiso 1 calc R .
C52 C 0.2964(8) 0.4965(4) 0.1586(4) 0.036(3) Uani 1 d DU .
H52 H 0.3201(8) 0.4644(4) 0.1368(4) 0.044 Uiso 1 calc R .
C62 C 0.3004(7) 0.5730(5) 0.1522(4) 0.028(3) Uani 1 d DU .
O62 O 0.3305(5) 0.6062(4) 0.1159(3) 0.031(2) Uani 1 d DU .
Cl2 Cl 0.1947(3) 0.6520(3) 0.2618(2) 0.0546(13) Uani 1 d DU .
N13 N 0.1159(4) 0.6378(4) -0.0052(5) 0.035(3) Uani 1 d DU .
C23 C 0.0452(5) 0.6136(6) -0.0252(7) 0.050(4) Uani 1 d DU .
C33 C 0.0309(5) 0.5456(6) -0.0458(7) 0.058(5) Uani 1 d DU .
H33 H -0.0200(5) 0.5313(6) -0.0603(7) 0.069 Uiso 1 calc R .
C43 C 0.0945(6) 0.4985(6) -0.0444(7) 0.058(5) Uani 1 d DU .
H43 H 0.0875(6) 0.4509(6) -0.0588(7) 0.069 Uiso 1 calc R .
C53 C 0.1674(5) 0.5194(5) -0.0227(5) 0.037(3) Uani 1 d DU .
H53 H 0.2103(5) 0.4862(5) -0.0208(5) 0.045 Uiso 1 calc R .
C63 C 0.1774(5) 0.5909(5) -0.0031(6) 0.036(3) Uani 1 d DU .
O63 O 0.2435(4) 0.6188(5) 0.0168(4) 0.030(2) Uani 1 d DU .
Cl3 Cl -0.0324(2) 0.6742(3) -0.0212(3) 0.080(2) Uani 1 d DU .
N14 N 0.3386(6) 0.6391(4) -0.0875(3) 0.035(3) Uani 1 d DU .
C24 C 0.2933(10) 0.6435(5) -0.1320(5) 0.058(5) Uani 1 d DU .
C34 C 0.2593(11) 0.5847(5) -0.1580(5) 0.064(5) Uani 1 d DU .
H34 H 0.2272(11) 0.5904(5) -0.1893(5) 0.077 Uiso 1 calc R .
C44 C 0.2743(9) 0.5163(5) -0.1362(5) 0.049(4) Uani 1 d DU .
H44 H 0.2498(9) 0.4742(5) -0.1520(5) 0.059 Uiso 1 calc R .
C54 C 0.3237(7) 0.5084(4) -0.0924(4) 0.031(3) Uani 1 d DU .
H54 H 0.3355(7) 0.4611(4) -0.0786(4) 0.038 Uiso 1 calc R .
C64 C 0.3566(7) 0.5717(4) -0.0682(3) 0.026(3) Uani 1 d DU .
O64 O 0.4018(5) 0.5716(4) -0.0255(3) 0.023(2) Uani 1 d DU .
Cl4 Cl 0.2781(5) 0.7314(3) -0.1573(2) 0.100(2) Uani 1 d DU .
N15 N 0.4958(5) 0.8008(4) 0.1237(3) 0.027(2) Uani 1 d DU .
C25 C 0.5369(7) 0.8635(5) 0.1229(5) 0.036(3) Uani 1 d DU .
C35 C 0.5263(8) 0.9234(6) 0.1521(5) 0.047(4) Uani 1 d DU .
H35 H 0.5571(8) 0.9664(6) 0.1504(5) 0.057 Uiso 1 calc R .
C45 C 0.4683(8) 0.9188(6) 0.1841(5) 0.046(4) Uani 1 d DU .
H45 H 0.4580(8) 0.9599(6) 0.2043(5) 0.056 Uiso 1 calc R .
C55 C 0.4257(8) 0.8558(6) 0.1872(5) 0.042(4) Uani 1 d DU .
H55 H 0.3868(8) 0.8525(6) 0.2097(5) 0.050 Uiso 1 calc R .
C65 C 0.4406(6) 0.7963(5) 0.1562(4) 0.029(3) Uani 1 d DU .
O65 O 0.4035(5) 0.7339(4) 0.1544(4) 0.033(2) Uani 1 d DU .
Cl5 Cl 0.6068(3) 0.8660(2) 0.0804(2) 0.0565(13) Uani 1 d DU .
N16 N 0.1662(6) 0.8892(6) 0.2019(3) 0.043(3) Uani 1 d DU .
C26 C 0.1531(8) 0.9371(7) 0.2384(4) 0.049(4) Uani 1 d DU .
C36 C 0.1899(9) 0.9358(8) 0.2867(4) 0.061(5) Uani 1 d DU .
H36 H 0.1785(9) 0.9709(8) 0.3112(4) 0.073 Uiso 1 calc R .
C46 C 0.2444(9) 0.8806(8) 0.2983(4) 0.054(5) Uani 1 d DU .
H46 H 0.2704(9) 0.8769(8) 0.3317(4) 0.065 Uiso 1 calc R .
C56 C 0.2614(8) 0.8314(7) 0.2625(3) 0.048(4) Uani 1 d DU .
H56 H 0.2988(8) 0.7936(7) 0.2707(3) 0.058 Uiso 1 calc R .
C66 C 0.2224(8) 0.8377(7) 0.2131(3) 0.039(4) Uani 1 d DU .
O66 O 0.2348(5) 0.7958(5) 0.1753(3) 0.034(2) Uani 1 d DU .
Cl6 Cl 0.0828(3) 1.0041(3) 0.2211(2) 0.086(2) Uani 1 d DU .
N17 N 0.2429(5) 0.8997(4) 0.0955(4) 0.028(2) Uani 1 d DU .
C27 C 0.2571(6) 0.9725(4) 0.0971(6) 0.037(4) Uani 1 d DU .
C37 C 0.3190(7) 1.0056(5) 0.0781(6) 0.044(4) Uani 1 d DU .
H37 H 0.3248(7) 1.0574(5) 0.0782(6) 0.053 Uiso 1 calc R .
C47 C 0.3728(7) 0.9600(5) 0.0588(7) 0.048(4) Uani 1 d DU .
H47 H 0.4182(7) 0.9805(5) 0.0471(7) 0.058 Uiso 1 calc R .
C57 C 0.3615(6) 0.8861(5) 0.0565(5) 0.032(3) Uani 1 d DU .
H57 H 0.3975(6) 0.8554(5) 0.0420(5) 0.039 Uiso 1 calc R .
C67 C 0.2954(6) 0.8559(4) 0.0760(5) 0.028(3) Uani 1 d DU .
O67 O 0.2814(5) 0.7857(3) 0.0764(3) 0.024(2) Uani 1 d DU .
Cl7 Cl 0.1884(3) 1.0270(2) 0.1230(2) 0.0516(12) Uani 1 d DU .
N18 N 0.3432(4) 0.8183(4) -0.0529(4) 0.027(3) Uani 1 d DU .
C28 C 0.3707(5) 0.8823(5) -0.0688(6) 0.036(4) Uani 1 d DU .
C38 C 0.3266(5) 0.9439(5) -0.0791(6) 0.045(4) Uani 1 d DU .
H38 H 0.3483(5) 0.9874(5) -0.0913(6) 0.054 Uiso 1 calc R .
C48 C 0.2484(6) 0.9399(6) -0.0708(7) 0.049(4) Uani 1 d DU .
H48 H 0.2157(6) 0.9817(6) -0.0769(7) 0.059 Uiso 1 calc R .
C58 C 0.2176(5) 0.8765(5) -0.0541(6) 0.038(4) Uani 1 d DU .
H58 H 0.1639(5) 0.8739(5) -0.0488(6) 0.045 Uiso 1 calc R .
C68 C 0.2669(5) 0.8151(5) -0.0447(5) 0.030(3) Uani 1 d DU .
O68 O 0.2441(5) 0.7510(4) -0.0307(4) 0.033(2) Uani 1 d DU .
Cl8 Cl 0.4700(2) 0.8836(2) -0.0770(2) 0.0610(15) Uani 1 d DU .
N19 N 0.0811(5) 0.7483(4) 0.1378(4) 0.042(3) Uani 1 d DU .
C29 C 0.0162(7) 0.7448(5) 0.1618(6) 0.051(4) Uani 1 d DU .
C39 C -0.0210(7) 0.6814(5) 0.1723(7) 0.067(5) Uani 1 d DU .
H39 H -0.0671(7) 0.6818(5) 0.1889(7) 0.080 Uiso 1 calc R .
C49 C 0.0115(8) 0.6166(5) 0.1576(7) 0.063(5) Uani 1 d DU .
H49 H -0.0123(8) 0.5713(5) 0.1645(7) 0.076 Uiso 1 calc R .
C59 C 0.0773(7) 0.6168(5) 0.1333(6) 0.050(4) Uani 1 d DU .
H59 H 0.0990(7) 0.5721(5) 0.1230(6) 0.060 Uiso 1 calc R .
C69 C 0.1125(6) 0.6846(5) 0.1237(5) 0.034(3) Uani 1 d DU .
O69 O 0.1780(4) 0.6900(4) 0.1035(3) 0.029(2) Uani 1 d DU .
Cl9 Cl -0.0217(3) 0.8283(3) 0.1795(2) 0.071(2) Uani 1 d DU .
N110 N 0.0440(5) 0.8959(6) 0.0710(3) 0.040(3) Uani 1 d DU .
C210 C -0.0203(7) 0.9383(7) 0.0623(4) 0.044(4) Uani 1 d DU .
C310 C -0.0688(7) 0.9404(8) 0.0178(4) 0.047(4) Uani 1 d DU .
H310 H -0.1133(7) 0.9716(8) 0.0135(4) 0.057 Uiso 1 calc R .
C410 C -0.0499(7) 0.8946(8) -0.0206(4) 0.052(4) Uani 1 d DU .
H410 H -0.0834(7) 0.8923(8) -0.0515(4) 0.062 Uiso 1 calc R .
C510 C 0.0165(6) 0.8526(7) -0.0143(3) 0.040(4) Uani 1 d DU .
H510 H 0.0318(6) 0.8246(7) -0.0416(3) 0.048 Uiso 1 calc R .
C610 C 0.0620(6) 0.8516(7) 0.0333(3) 0.036(3) Uani 1 d DU .
O610 O 0.1242(4) 0.8115(5) 0.0445(3) 0.030(2) Uani 1 d DU .
Cl10 Cl -0.0390(3) 0.9950(3) 0.1122(2) 0.0634(14) Uani 1 d DU .
O1P O 0.4251(5) 0.4215(5) 0.0182(4) 0.029(2) Uani 1 d U .
O2P O 0.3214(6) 0.4785(5) 0.0459(4) 0.030(2) Uani 1 d U .
C1P C 0.3594(8) 0.4206(8) 0.0350(5) 0.024(3) Uani 1 d U .
C2P C 0.3233(8) 0.3498(8) 0.0444(6) 0.028(3) Uani 1 d U .
C3P C 0.2543(8) 0.3437(8) 0.0642(5) 0.026(3) Uani 1 d U .
H3P H 0.2275(8) 0.3870(8) 0.0719(5) 0.031 Uiso 1 calc R .
C4P C 0.2208(9) 0.2743(8) 0.0737(6) 0.038(4) Uani 1 d U .
H4P H 0.1730(9) 0.2709(8) 0.0883(6) 0.046 Uiso 1 calc R .
C5P C 0.2607(9) 0.2115(9) 0.0607(7) 0.047(4) Uani 1 d U .
H5P H 0.2395(9) 0.1646(9) 0.0667(7) 0.056 Uiso 1 calc R .
C6P C 0.3282(9) 0.2159(9) 0.0400(6) 0.042(4) Uani 1 d U .
H6P H 0.3528(9) 0.1722(9) 0.0306(6) 0.050 Uiso 1 calc R .
C7P C 0.3633(8) 0.2839(8) 0.0318(5) 0.028(3) Uani 1 d U .
C8P C 0.4385(9) 0.2882(9) 0.0079(6) 0.036(3) Uani 1 d U .
O3P O 0.5001(6) 0.2810(5) 0.0404(4) 0.033(2) Uani 1 d U .
O4P O 0.4337(5) 0.2900(5) -0.0383(4) 0.032(2) Uani 1 d U .
C1S C 0.7580(14) 0.2594(9) 0.5977(13) 0.144(13) Uani 1 d DU .
H1S1 H 0.7037(14) 0.2567(9) 0.5805(13) 0.173 Uiso 1 calc R .
H1S2 H 0.7561(14) 0.2526(9) 0.6344(13) 0.173 Uiso 1 calc R .
Cl1S Cl 0.8165(5) 0.1889(4) 0.5741(3) 0.118(3) Uani 1 d DU .
Cl2S Cl 0.7983(5) 0.3440(5) 0.5866(4) 0.142(3) Uani 1 d DU .
C1T C 0.5338(15) 0.2396(12) 0.3269(16) 0.083(11) Uani 0.50 d PDU .
H1T1 H 0.4843(15) 0.2378(12) 0.3038(16) 0.100 Uiso 0.30 calc PR 1
H1T2 H 0.5209(15) 0.2440(12) 0.3620(16) 0.100 Uiso 0.30 calc PR 1
H1TA H 0.5471(15) 0.2247(12) 0.3626(16) 0.100 Uiso 0.20 calc PR 2
H1TB H 0.5409(15) 0.1971(12) 0.3047(16) 0.100 Uiso 0.20 calc PR 2
Cl1T Cl 0.5910(7) 0.3144(6) 0.3117(5) 0.087(4) Uani 0.50 d PDU .
Cl2T Cl 0.5900(14) 0.1590(9) 0.3201(9) 0.099(7) Uani 0.30 d PDU 1
Cl3T Cl 0.4357(14) 0.2747(18) 0.3159(16) 0.116(12) Uani 0.20 d PDU 2
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
O1P Co1 O1P 180.000(1) . 3_665 ?
O1P Co1 O61 90.4(4) . 3_665 ?
O1P Co1 O61 89.6(4) 3_665 3_665 ?
O1P Co1 O61 89.6(4) . . ?
O1P Co1 O61 90.4(4) 3_665 . ?
O61 Co1 O61 180.000(1) 3_665 . ?
O1P Co1 O64 90.5(3) . . ?
O1P Co1 O64 89.5(3) 3_665 . ?
O61 Co1 O64 105.9(3) 3_665 . ?
O61 Co1 O64 74.1(3) . . ?
O1P Co1 O64 89.5(3) . 3_665 ?
O1P Co1 O64 90.5(3) 3_665 3_665 ?
O61 Co1 O64 74.1(3) 3_665 3_665 ?
O61 Co1 O64 105.9(3) . 3_665 ?
O64 Co1 O64 180.0 . 3_665 ?
O4P Co2 O1 100.4(4) 3_665 . ?
O4P Co2 N15 102.6(3) 3_665 . ?
O1 Co2 N15 108.0(4) . . ?
O4P Co2 N11 107.9(4) 3_665 . ?
O1 Co2 N11 123.9(4) . . ?
N15 Co2 N11 111.4(3) . . ?
O1 Co3 O3P 100.5(4) . 3_665 ?
O1 Co3 N14 122.8(4) . . ?
O3P Co3 N14 106.5(5) 3_665 . ?
O1 Co3 N18 110.2(4) . . ?
O3P Co3 N18 105.0(3) 3_665 . ?
N14 Co3 N18 109.8(4) . . ?
O2P Co4 O62 94.3(4) . . ?
O2P Co4 O63 92.6(4) . . ?
O62 Co4 O63 89.6(4) . . ?
O2P Co4 O64 92.7(4) . . ?
O62 Co4 O64 168.6(3) . . ?
O63 Co4 O64 98.9(3) . . ?
O2P Co4 O1 178.0(4) . . ?
O62 Co4 O1 87.3(3) . . ?
O63 Co4 O1 86.3(3) . . ?
O64 Co4 O1 85.9(3) . . ?
O2P Co4 O61 94.2(4) . . ?
O62 Co4 O61 95.5(3) . . ?
O63 Co4 O61 171.2(4) . . ?
O64 Co4 O61 75.1(3) . . ?
O1 Co4 O61 86.8(3) . . ?
O66 Co5 O65 106.7(4) . . ?
O66 Co5 O69 87.1(3) . . ?
O65 Co5 O69 157.9(3) . . ?
O66 Co5 N12 107.5(3) . . ?
O65 Co5 N12 104.5(4) . . ?
O69 Co5 N12 87.0(4) . . ?
O66 Co5 O67 85.2(3) . . ?
O65 Co5 O67 87.8(3) . . ?
O69 Co5 O67 76.1(3) . . ?
N12 Co5 O67 158.5(4) . . ?
O66 Co5 O62 168.2(3) . . ?
O65 Co5 O62 81.3(3) . . ?
O69 Co5 O62 88.1(3) . . ?
N12 Co5 O62 61.5(2) . . ?
O67 Co5 O62 104.1(3) . . ?
O610 Co6 O68 106.7(4) . . ?
O610 Co6 O69 86.9(3) . . ?
O68 Co6 O69 156.3(3) . . ?
O610 Co6 N13 111.8(3) . . ?
O68 Co6 N13 98.0(4) . . ?
O69 Co6 N13 94.6(4) . . ?
O610 Co6 O63 171.5(4) . . ?
O68 Co6 O63 80.4(3) . . ?
O69 Co6 O63 88.1(3) . . ?
N13 Co6 O63 61.8(2) . . ?
O610 Co6 O67 82.1(3) . . ?
O68 Co6 O67 86.8(3) . . ?
O69 Co6 O67 75.7(3) . . ?
N13 Co6 O67 163.0(3) . . ?
O63 Co6 O67 103.3(3) . . ?
N17 Co7 N16 97.0(5) . . ?
N17 Co7 N19 145.4(3) . . ?
N16 Co7 N19 99.1(5) . . ?
N17 Co7 N110 101.7(4) . . ?
N16 Co7 N110 122.5(3) . . ?
N19 Co7 N110 95.1(5) . . ?
N17 Co7 O610 79.8(4) . . ?
N16 Co7 O610 176.2(4) . . ?
N19 Co7 O610 82.6(4) . . ?
N110 Co7 O610 60.5(2) . . ?
N17 Co7 O66 81.3(4) . . ?
N16 Co7 O66 60.8(2) . . ?
N19 Co7 O66 80.3(4) . . ?
N110 Co7 O66 174.9(4) . . ?
O610 Co7 O66 116.5(3) . . ?
Co3 O1 Co2 122.3(4) . . ?
Co3 O1 Co4 103.1(4) . . ?
Co2 O1 Co4 101.9(4) . . ?
C21 N11 C61 118.2(6) . . ?
C21 N11 Co2 135.9(5) . . ?
C61 N11 Co2 105.3(5) . . ?
N11 C21 C31 124.5(6) . . ?
N11 C21 Cl1 116.0(6) . . ?
C31 C21 Cl1 119.4(6) . . ?
C21 C31 C41 116.6(6) . . ?
C51 C41 C31 121.1(7) . . ?
C41 C51 C61 118.8(7) . . ?
O61 C61 N11 114.9(6) . . ?
O61 C61 C51 124.5(7) . . ?
N11 C61 C51 120.6(6) . . ?
C61 O61 Co1 129.2(7) . . ?
C61 O61 Co4 120.9(8) . . ?
Co1 O61 Co4 99.6(3) . . ?
C22 N12 C62 118.1(6) . . ?
C22 N12 Co5 144.8(6) . . ?
C62 N12 Co5 94.3(5) . . ?
N12 C22 C32 124.7(6) . . ?
N12 C22 Cl2 115.3(6) . . ?
C32 C22 Cl2 120.0(6) . . ?
C22 C32 C42 116.6(7) . . ?
C52 C42 C32 120.9(7) . . ?
C42 C52 C62 118.9(7) . . ?
O62 C62 N12 114.1(6) . . ?
O62 C62 C52 125.5(7) . . ?
N12 C62 C52 120.4(6) . . ?
C62 O62 Co4 138.6(7) . . ?
C62 O62 Co5 89.4(5) . . ?
Co4 O62 Co5 125.6(4) . . ?
C23 N13 C63 118.2(6) . . ?
C23 N13 Co6 149.5(5) . . ?
C63 N13 Co6 92.3(4) . . ?
N13 C23 C33 124.8(6) . . ?
N13 C23 Cl3 115.4(6) . . ?
C33 C23 Cl3 119.8(6) . . ?
C23 C33 C43 116.5(7) . . ?
C53 C43 C33 121.1(7) . . ?
C43 C53 C63 118.7(7) . . ?
O63 C63 N13 114.1(6) . . ?
O63 C63 C53 125.2(7) . . ?
N13 C63 C53 120.6(6) . . ?
C63 O63 Co4 139.2(6) . . ?
C63 O63 Co6 91.8(5) . . ?
Co4 O63 Co6 127.8(4) . . ?
C24 N14 C64 118.2(6) . . ?
C24 N14 Co3 135.2(5) . . ?
C64 N14 Co3 106.5(5) . . ?
N14 C24 C34 124.6(6) . . ?
N14 C24 Cl4 116.1(6) . . ?
C34 C24 Cl4 119.3(6) . . ?
C24 C34 C44 116.5(7) . . ?
C54 C44 C34 121.2(7) . . ?
C44 C54 C64 118.7(7) . . ?
O64 C64 N14 114.9(6) . . ?
O64 C64 C54 124.5(7) . . ?
N14 C64 C54 120.5(6) . . ?
C64 O64 Co4 121.0(8) . . ?
C64 O64 Co1 129.5(7) . . ?
Co4 O64 Co1 98.9(3) . . ?
C25 N15 C65 117.8(6) . . ?
C25 N15 Co2 138.4(5) . . ?
C65 N15 Co2 103.8(4) . . ?
N15 C25 C35 124.6(6) . . ?
N15 C25 Cl5 115.7(6) . . ?
C35 C25 Cl5 119.7(6) . . ?
C25 C35 C45 117.0(7) . . ?
C55 C45 C35 120.9(7) . . ?
C45 C55 C65 118.6(7) . . ?
O65 C65 N15 113.9(6) . . ?
O65 C65 C55 125.1(7) . . ?
N15 C65 C55 121.0(6) . . ?
C65 O65 Co5 129.6(8) . . ?
C26 N16 C66 117.8(6) . . ?
C26 N16 Co7 149.6(5) . . ?
C66 N16 Co7 92.5(4) . . ?
N16 C26 C36 124.8(6) . . ?
N16 C26 Cl6 115.7(6) . . ?
C36 C26 Cl6 119.5(6) . . ?
C26 C36 C46 116.7(7) . . ?
C56 C46 C36 121.0(7) . . ?
C46 C56 C66 118.8(7) . . ?
O66 C66 N16 114.4(6) . . ?
O66 C66 C56 124.9(7) . . ?
N16 C66 C56 120.8(6) . . ?
C66 O66 Co5 153.7(6) . . ?
C66 O66 Co7 92.3(5) . . ?
Co5 O66 Co7 114.0(4) . . ?
C27 N17 C67 117.9(6) . . ?
C27 N17 Co7 122.8(5) . . ?
C67 N17 Co7 119.3(5) . . ?
N17 C27 C37 124.6(6) . . ?
N17 C27 Cl7 116.5(6) . . ?
C37 C27 Cl7 118.9(6) . . ?
C27 C37 C47 116.8(7) . . ?
C57 C47 C37 120.9(7) . . ?
C47 C57 C67 119.1(7) . . ?
O67 C67 N17 116.4(6) . . ?
O67 C67 C57 123.0(6) . . ?
N17 C67 C57 120.6(6) . . ?
C67 O67 Co5 127.0(9) . . ?
C67 O67 Co6 127.8(9) . . ?
Co5 O67 Co6 96.6(3) . . ?
C28 N18 C68 117.9(6) . . ?
C28 N18 Co3 138.1(5) . . ?
C68 N18 Co3 104.0(4) . . ?
N18 C28 C38 124.8(6) . . ?
N18 C28 Cl8 115.7(6) . . ?
C38 C28 Cl8 119.5(6) . . ?
C28 C38 C48 116.6(7) . . ?
C58 C48 C38 121.0(7) . . ?
C48 C58 C68 118.9(7) . . ?
O68 C68 N18 114.4(6) . . ?
O68 C68 C58 124.8(7) . . ?
N18 C68 C58 120.7(6) . . ?
C68 O68 Co6 129.0(8) . . ?
C29 N19 C69 117.8(6) . . ?
C29 N19 Co7 123.5(5) . . ?
C69 N19 Co7 118.5(5) . . ?
N19 C29 C39 124.7(7) . . ?
N19 C29 Cl9 116.1(6) . . ?
C39 C29 Cl9 119.1(6) . . ?
C29 C39 C49 116.9(7) . . ?
C59 C49 C39 121.0(7) . . ?
C49 C59 C69 118.9(7) . . ?
O69 C69 N19 116.0(6) . . ?
O69 C69 C59 123.3(7) . . ?
N19 C69 C59 120.7(6) . . ?
C69 O69 Co6 125.3(9) . . ?
C69 O69 Co5 124.9(9) . . ?
Co6 O69 Co5 104.5(3) . . ?
C210 N110 C610 118.0(6) . . ?
C210 N110 Co7 149.9(5) . . ?
C610 N110 Co7 91.7(4) . . ?
N110 C210 C310 124.8(6) . . ?
N110 C210 Cl10 115.5(6) . . ?
C310 C210 Cl10 119.7(6) . . ?
C210 C310 C410 116.7(7) . . ?
C510 C410 C310 120.7(7) . . ?
C410 C510 C610 119.0(7) . . ?
O610 C610 N110 114.8(6) . . ?
O610 C610 C510 124.5(7) . . ?
N110 C610 C510 120.6(6) . . ?
C610 O610 Co6 149.0(7) . . ?
C610 O610 Co7 92.8(5) . . ?
Co6 O610 Co7 115.6(3) . . ?
C1P O1P Co1 135.5(9) . . ?
C1P O2P Co4 128.9(9) . . ?
O1P C1P O2P 124.4(13) . . ?
O1P C1P C2P 118.9(12) . . ?
O2P C1P C2P 116.6(12) . . ?
C3P C2P C7P 118.8(13) . . ?
C3P C2P C1P 123.0(13) . . ?
C7P C2P C1P 118.2(12) . . ?
C2P C3P C4P 122.2(14) . . ?
C5P C4P C3P 117.6(14) . . ?
C6P C5P C4P 121.5(15) . . ?
C5P C6P C7P 121.5(15) . . ?
C6P C7P C2P 118.4(13) . . ?
C6P C7P C8P 121.0(14) . . ?
C2P C7P C8P 120.6(13) . . ?
O4P C8P O3P 129.1(14) . . ?
O4P C8P C7P 117.7(14) . . ?
O3P C8P C7P 112.7(13) . . ?
C8P O3P Co3 132.5(10) . 3_665 ?
C8P O4P Co2 134.0(10) . 3_665 ?
Cl2S C1S Cl1S 109.3(13) . . ?
Cl1T C1T Cl2T 107.2(14) . . ?
Cl1T C1T Cl3T 103.0(14) . . ?
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 O1P 2.020(9) . ?
Co1 O1P 2.020(9) 3_665 ?
Co1 O61 2.136(7) 3_665 ?
Co1 O61 2.136(7) . ?
Co1 O64 2.178(7) . ?
Co1 O64 2.178(7) 3_665 ?
Co2 O4P 1.972(9) 3_665 ?
Co2 O1 2.023(9) . ?
Co2 N15 2.078(7) . ?
Co2 N11 2.088(8) . ?
Co3 O1 1.986(9) . ?
Co3 O3P 1.987(10) 3_665 ?
Co3 N14 2.067(8) . ?
Co3 N18 2.082(7) . ?
Co4 O2P 2.023(10) . ?
Co4 O62 2.035(7) . ?
Co4 O63 2.058(7) . ?
Co4 O64 2.122(8) . ?
Co4 O1 2.136(9) . ?
Co4 O61 2.142(8) . ?
Co5 O66 1.991(7) . ?
Co5 O65 2.018(8) . ?
Co5 O69 2.088(9) . ?
Co5 N12 2.101(8) . ?
Co5 O67 2.205(8) . ?
Co5 O62 2.247(8) . ?
Co6 O610 1.996(7) . ?
Co6 O68 2.024(8) . ?
Co6 O69 2.091(9) . ?
Co6 N13 2.145(8) . ?
Co6 O63 2.191(8) . ?
Co6 O67 2.220(8) . ?
Co7 N17 2.172(8) . ?
Co7 N16 2.184(8) . ?
Co7 N19 2.188(8) . ?
Co7 N110 2.214(8) . ?
Co7 O610 2.221(9) . ?
Co7 O66 2.225(8) . ?
N11 C21 1.347(8) . ?
N11 C61 1.352(8) . ?
C21 C31 1.368(9) . ?
C21 Cl1 1.741(7) . ?
C31 C41 1.386(9) . ?
C41 C51 1.368(9) . ?
C51 C61 1.410(8) . ?
C61 O61 1.303(7) . ?
N12 C22 1.344(8) . ?
N12 C62 1.354(8) . ?
C22 C32 1.365(9) . ?
C22 Cl2 1.741(7) . ?
C32 C42 1.386(9) . ?
C42 C52 1.368(9) . ?
C52 C62 1.408(8) . ?
C62 O62 1.298(7) . ?
N13 C23 1.343(8) . ?
N13 C63 1.354(8) . ?
C23 C33 1.367(9) . ?
C23 Cl3 1.745(7) . ?
C33 C43 1.388(9) . ?
C43 C53 1.370(9) . ?
C53 C63 1.409(8) . ?
C63 O63 1.300(7) . ?
N14 C24 1.344(8) . ?
N14 C64 1.354(8) . ?
C24 C34 1.368(9) . ?
C24 Cl4 1.747(7) . ?
C34 C44 1.388(9) . ?
C44 C54 1.366(9) . ?
C54 C64 1.410(8) . ?
C64 O64 1.299(7) . ?
N15 C25 1.345(8) . ?
N15 C65 1.357(8) . ?
C25 C35 1.365(9) . ?
C25 Cl5 1.742(7) . ?
C35 C45 1.385(9) . ?
C45 C55 1.370(9) . ?
C55 C65 1.405(8) . ?
C65 O65 1.302(7) . ?
N16 C26 1.346(8) . ?
N16 C66 1.355(8) . ?
C26 C36 1.367(9) . ?
C26 Cl6 1.741(7) . ?
C36 C46 1.384(9) . ?
C46 C56 1.367(9) . ?
C56 C66 1.409(8) . ?
C66 O66 1.299(7) . ?
N17 C27 1.350(8) . ?
N17 C67 1.353(8) . ?
C27 C37 1.368(9) . ?
C27 Cl7 1.744(7) . ?
C37 C47 1.385(9) . ?
C47 C57 1.362(9) . ?
C57 C67 1.413(8) . ?
C67 O67 1.303(7) . ?
N18 C28 1.346(8) . ?
N18 C68 1.353(8) . ?
C28 C38 1.365(9) . ?
C28 Cl8 1.744(7) . ?
C38 C48 1.387(9) . ?
C48 C58 1.367(9) . ?
C58 C68 1.408(8) . ?
C68 O68 1.302(7) . ?
N19 C29 1.349(8) . ?
N19 C69 1.352(8) . ?
C29 C39 1.366(9) . ?
C29 Cl9 1.743(7) . ?
C39 C49 1.382(9) . ?
C49 C59 1.365(9) . ?
C59 C69 1.412(8) . ?
C69 O69 1.305(7) . ?
N110 C210 1.345(8) . ?
N110 C610 1.350(8) . ?
C210 C310 1.366(9) . ?
C210 Cl10 1.743(7) . ?
C310 C410 1.388(9) . ?
C410 C510 1.367(9) . ?
C510 C610 1.410(8) . ?
C610 O610 1.300(7) . ?
O1P C1P 1.26(2) . ?
O2P C1P 1.29(2) . ?
C1P C2P 1.47(2) . ?
C2P C3P 1.35(2) . ?
C2P C7P 1.44(2) . ?
C3P C4P 1.42(2) . ?
C4P C5P 1.40(2) . ?
C5P C6P 1.34(2) . ?
C6P C7P 1.41(2) . ?
C7P C8P 1.51(2) . ?
C8P O4P 1.22(2) . ?
C8P O3P 1.29(2) . ?
O3P Co3 1.987(10) 3_665 ?
O4P Co2 1.972(9) 3_665 ?
C1S Cl2S 1.73(2) . ?
C1S Cl1S 1.79(2) . ?
C1T Cl1T 1.75(2) . ?
C1T Cl2T 1.78(2) . ?
C1T Cl3T 1.79(2) . ?
