#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/17/4321792.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_4321792
loop_
_publ_author_name
'Steven Arzberger'
'Jake Soper'
'Oren P. Anderson'
'Agnete la Cour'
'Mark Wicholas'
_publ_section_title
;
 Synthesis and Structure of an Air-Stable, Free-Radical Cobalt(III)
 Semiquinone Complex
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              757
_journal_page_last               761
_journal_paper_doi               10.1021/ic981052g
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C50.25 H93.5 Cl0.5 Co N6 O2.5'
_chemical_formula_weight         898.47
_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           SHELXTL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.4330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   27.5207(3)
_cell_length_b                   18.4345(3)
_cell_length_c                   22.1614(3)
_cell_measurement_reflns_used    15764
_cell_measurement_temperature    162(2)
_cell_measurement_theta_max      23.36
_cell_measurement_theta_min      0.76
_cell_volume                     10979.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      162(2)
_diffrn_measurement_device       'Bruker SMART-CCD Area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1221
_diffrn_reflns_av_sigmaI/netI    0.1563
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            49604
_diffrn_reflns_theta_max         23.36
_diffrn_reflns_theta_min         0.76
_exptl_absorpt_coefficient_mu    0.378
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_correction_T_min  0.714
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.087
_exptl_crystal_description       plate
_exptl_crystal_F_000             3940
_exptl_crystal_size_max          0.72
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.317
_refine_diff_density_min         -0.805
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       0.00008(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXTL
_refine_ls_goodness_of_fit_all   1.003
_refine_ls_goodness_of_fit_obs   1.174
_refine_ls_hydrogen_treatment    calc
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1115
_refine_ls_number_reflns         15764
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.003
_refine_ls_restrained_S_obs      1.174
_refine_ls_R_factor_all          0.1663
_refine_ls_R_factor_obs          0.0980
_refine_ls_shift/esd_max         2.032
_refine_ls_shift/esd_mean        0.024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1653P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2902
_refine_ls_wR_factor_obs         0.2491
_reflns_number_observed          8668
_reflns_number_total             15764
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic981052g.cif
_cod_data_source_block           mwsad
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1653P)^2^+0.0000P] 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^)+(0.1653P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C50.25 H93.50 Cl0.50 Co N6 O2.50'
_cod_database_code               4321792
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co Co 0.12666(3) 0.72754(5) -0.27381(4) 0.0221(3) Uani 1 d . .
C1 C 0.1239(3) 0.8049(4) -0.3293(3) 0.028(2) Uani 1 d . .
N2 N 0.1225(2) 0.8512(4) -0.3639(3) 0.034(2) Uani 1 d . .
C3 C 0.1880(3) 0.6986(4) -0.2898(4) 0.031(2) Uani 1 d . .
N4 N 0.2249(3) 0.6803(4) -0.3019(4) 0.054(2) Uani 1 d . .
C5 C 0.1604(3) 0.7882(4) -0.2081(4) 0.034(2) Uani 1 d . .
N6 N 0.1801(3) 0.8257(4) -0.1687(3) 0.048(2) Uani 1 d . .
C7 C 0.0968(3) 0.6636(4) -0.3400(4) 0.033(2) Uani 1 d . .
N8 N 0.0781(3) 0.6250(4) -0.3798(3) 0.047(2) Uani 1 d . .
O9 O 0.1246(2) 0.6446(3) -0.2161(2) 0.0271(12) Uani 1 d . .
C10 C 0.0810(3) 0.6356(4) -0.2076(3) 0.026(2) Uani 1 d . .
C11 C 0.0655(3) 0.5739(4) -0.1781(3) 0.027(2) Uani 1 d . .
H11A H 0.0889(3) 0.5368(4) -0.1628(3) 0.033 Uiso 1 calc R .
C12 C 0.0170(3) 0.5670(4) -0.1712(3) 0.027(2) Uani 1 d . .
C13 C -0.0172(3) 0.6247(4) -0.1927(4) 0.029(2) Uani 1 d . .
H13A H -0.0499(3) 0.6206(4) -0.1857(4) 0.035 Uiso 1 calc R .
C14 C -0.0059(2) 0.6864(4) -0.2233(3) 0.023(2) Uani 1 d . .
C15 C 0.0442(3) 0.6925(4) -0.2304(3) 0.024(2) Uani 1 d . .
O16 O 0.0608(2) 0.7469(2) -0.2577(2) 0.0295(12) Uani 1 d . .
C17 C -0.0031(3) 0.4989(4) -0.1459(4) 0.034(2) Uani 1 d . .
C18 C -0.0273(4) 0.5167(5) -0.0927(4) 0.055(3) Uani 1 d . .
H18A H -0.0027(4) 0.5390(5) -0.0592(4) 0.082 Uiso 1 calc R .
H18B H -0.0400(4) 0.4722(5) -0.0776(4) 0.082 Uiso 1 calc R .
H18C H -0.0548(4) 0.5507(5) -0.1066(4) 0.082 Uiso 1 calc R .
C19 C -0.0409(3) 0.4643(5) -0.1980(4) 0.053(3) Uani 1 d . .
H19A H -0.0249(3) 0.4529(5) -0.2324(4) 0.079 Uiso 1 calc R .
H19B H -0.0685(3) 0.4981(5) -0.2122(4) 0.079 Uiso 1 calc R .
H19C H -0.0536(3) 0.4196(5) -0.1832(4) 0.079 Uiso 1 calc R .
C20 C 0.0383(3) 0.4428(4) -0.1236(4) 0.051(3) Uani 1 d . .
H20A H 0.0544(3) 0.4305(4) -0.1576(4) 0.077 Uiso 1 calc R .
H20B H 0.0238(3) 0.3989(4) -0.1097(4) 0.077 Uiso 1 calc R .
H20C H 0.0629(3) 0.4631(4) -0.0892(4) 0.077 Uiso 1 calc R .
C21 C -0.0450(3) 0.7430(4) -0.2498(4) 0.033(2) Uani 1 d . .
C22 C -0.0965(3) 0.7254(5) -0.2376(4) 0.048(2) Uani 1 d . .
H22A H -0.1201(3) 0.7634(5) -0.2557(4) 0.072 Uiso 1 calc R .
H22B H -0.0945(3) 0.7230(5) -0.1930(4) 0.072 Uiso 1 calc R .
H22C H -0.1079(3) 0.6786(5) -0.2565(4) 0.072 Uiso 1 calc R .
C23 C -0.0290(3) 0.8188(4) -0.2198(4) 0.041(2) Uani 1 d . .
H23A H -0.0542(3) 0.8551(4) -0.2369(4) 0.061 Uiso 1 calc R .
H23B H 0.0031(3) 0.8329(4) -0.2286(4) 0.061 Uiso 1 calc R .
H23C H -0.0259(3) 0.8157(4) -0.1749(4) 0.061 Uiso 1 calc R .
C24 C -0.0484(3) 0.7473(4) -0.3198(4) 0.044(2) Uani 1 d . .
H24A H -0.0734(3) 0.7835(4) -0.3379(4) 0.066 Uiso 1 calc R .
H24B H -0.0580(3) 0.6998(4) -0.3385(4) 0.066 Uiso 1 calc R .
H24C H -0.0159(3) 0.7614(4) -0.3277(4) 0.066 Uiso 1 calc R .
N25 N 0.1110(2) 0.7152(3) -0.5270(3) 0.034(2) Uani 1 d . .
C26 C 0.1530(3) 0.6773(4) -0.4802(4) 0.039(2) Uani 1 d . .
H26A H 0.1652(3) 0.7111(4) -0.4456(4) 0.046 Uiso 1 calc R .
H26B H 0.1388(3) 0.6346(4) -0.4631(4) 0.046 Uiso 1 calc R .
C27 C 0.1966(3) 0.6526(5) -0.5060(4) 0.056(3) Uani 1 d . .
H27A H 0.2155(3) 0.6955(5) -0.5150(4) 0.068 Uiso 1 calc R .
H27B H 0.1843(3) 0.6263(5) -0.5453(4) 0.068 Uiso 1 calc R .
C28 C 0.2311(3) 0.6030(6) -0.4607(5) 0.061(3) Uani 1 d . .
H28A H 0.2124(3) 0.5598(6) -0.4520(5) 0.073 Uiso 1 calc R .
H28B H 0.2434(3) 0.6290(6) -0.4213(5) 0.073 Uiso 1 calc R .
C29 C 0.2757(4) 0.5789(7) -0.4880(6) 0.096(4) Uani 1 d . .
H29A H 0.2974(4) 0.5472(7) -0.4585(6) 0.144 Uiso 1 calc R .
H29B H 0.2944(4) 0.6217(7) -0.4961(6) 0.144 Uiso 1 calc R .
H29C H 0.2635(4) 0.5526(7) -0.5267(6) 0.144 Uiso 1 calc R .
C30 C 0.1319(3) 0.7776(4) -0.5555(4) 0.040(2) Uani 1 d . .
H30A H 0.1048(3) 0.8011(4) -0.5859(4) 0.048 Uiso 1 calc R .
H30B H 0.1566(3) 0.7592(4) -0.5783(4) 0.048 Uiso 1 calc R .
C31 C 0.1570(4) 0.8348(4) -0.5085(4) 0.049(2) Uani 1 d . .
H31A H 0.1405(4) 0.8352(4) -0.4730(4) 0.059 Uiso 1 calc R .
H31B H 0.1923(4) 0.8211(4) -0.4928(4) 0.059 Uiso 1 calc R .
C32 C 0.1549(4) 0.9089(4) -0.5353(4) 0.058(3) Uani 1 d . .
H32A H 0.1197(4) 0.9230(4) -0.5506(4) 0.070 Uiso 1 calc R .
H32B H 0.1712(4) 0.9086(4) -0.5710(4) 0.070 Uiso 1 calc R .
C33 C 0.1808(5) 0.9658(5) -0.4874(5) 0.084(4) Uani 1 d . .
H33A H 0.1786(5) 1.0138(5) -0.5069(5) 0.126 Uiso 1 calc R .
H33B H 0.2159(5) 0.9527(5) -0.4728(5) 0.126 Uiso 1 calc R .
H33C H 0.1644(5) 0.9670(5) -0.4523(5) 0.126 Uiso 1 calc R .
C34 C 0.0898(3) 0.6619(4) -0.5804(4) 0.036(2) Uani 1 d . .
H34A H 0.0616(3) 0.6858(4) -0.6088(4) 0.043 Uiso 1 calc R .
H34B H 0.1159(3) 0.6523(4) -0.6038(4) 0.043 Uiso 1 calc R .
C35 C 0.0720(3) 0.5907(5) -0.5601(4) 0.051(2) Uani 1 d . .
H35A H 0.0482(3) 0.5996(5) -0.5333(4) 0.061 Uiso 1 calc R .
H35B H 0.1006(3) 0.5634(5) -0.5359(4) 0.061 Uiso 1 calc R .
C36 C 0.0466(4) 0.5455(5) -0.6167(5) 0.070(3) Uani 1 d . .
H36A H 0.0173(4) 0.5724(5) -0.6396(5) 0.085 Uiso 1 calc R .
H36B H 0.0701(4) 0.5396(5) -0.6445(5) 0.085 Uiso 1 calc R .
C37 C 0.0299(4) 0.4707(5) -0.6001(6) 0.095(4) Uani 1 d . .
H37A H 0.0141(4) 0.4449(5) -0.6379(6) 0.142 Uiso 1 calc R .
H37B H 0.0060(4) 0.4760(5) -0.5733(6) 0.142 Uiso 1 calc R .
H37C H 0.0589(4) 0.4431(5) -0.5783(6) 0.142 Uiso 1 calc R .
C38 C 0.0720(3) 0.7362(4) -0.4929(3) 0.032(2) Uani 1 d . .
H38A H 0.0883(3) 0.7629(4) -0.4552(3) 0.039 Uiso 1 calc R .
H38B H 0.0577(3) 0.6913(4) -0.4795(3) 0.039 Uiso 1 calc R .
C39 C 0.0296(3) 0.7825(5) -0.5283(5) 0.062(3) Uani 1 d . .
H39A H 0.0430(3) 0.8296(5) -0.5388(5) 0.075 Uiso 1 calc R .
H39B H 0.0141(3) 0.7578(5) -0.5673(5) 0.075 Uiso 1 calc R .
C40 C -0.0093(3) 0.7958(5) -0.4908(5) 0.059(3) Uani 1 d . .
H40A H 0.0075(3) 0.8178(5) -0.4511(5) 0.071 Uiso 1 calc R .
H40B H -0.0329(3) 0.8323(5) -0.5130(5) 0.071 Uiso 1 calc R .
C41 C -0.0382(4) 0.7342(6) -0.4771(6) 0.080(4) Uani 1 d . .
H41A H -0.0619(4) 0.7506(6) -0.4527(6) 0.121 Uiso 1 calc R .
H41B H -0.0158(4) 0.6980(6) -0.4535(6) 0.121 Uiso 1 calc R .
H41C H -0.0564(4) 0.7126(6) -0.5158(6) 0.121 Uiso 1 calc R .
N42 N 0.2396(2) 0.4985(3) 0.2579(3) 0.0229(14) Uani 1 d . .
C43 C 0.2369(2) 0.4315(3) 0.2174(3) 0.022(2) Uani 1 d . .
H43A H 0.2440(2) 0.3884(3) 0.2446(3) 0.026 Uiso 1 calc R .
H43B H 0.2636(2) 0.4347(3) 0.1938(3) 0.026 Uiso 1 calc R .
C44 C 0.1876(3) 0.4191(4) 0.1717(3) 0.029(2) Uani 1 d . .
H44A H 0.1619(3) 0.4043(4) 0.1943(3) 0.035 Uiso 1 calc R .
H44B H 0.1766(3) 0.4647(4) 0.1494(3) 0.035 Uiso 1 calc R .
C45 C 0.1936(3) 0.3602(5) 0.1256(4) 0.044(2) Uani 1 d . .
H45A H 0.2061(3) 0.3156(5) 0.1486(4) 0.052 Uiso 1 calc R .
H45B H 0.2189(3) 0.3761(5) 0.1028(4) 0.052 Uiso 1 calc R .
C46 C 0.1455(3) 0.3422(5) 0.0790(4) 0.047(2) Uani 1 d . .
H46A H 0.1521(3) 0.3042(5) 0.0509(4) 0.070 Uiso 1 calc R .
H46B H 0.1333(3) 0.3858(5) 0.0552(4) 0.070 Uiso 1 calc R .
H46C H 0.1204(3) 0.3252(5) 0.1010(4) 0.070 Uiso 1 calc R .
C47 C 0.2319(3) 0.5678(4) 0.2204(4) 0.031(2) Uani 1 d . .
H47A H 0.1975(3) 0.5680(4) 0.1953(4) 0.038 Uiso 1 calc R .
H47B H 0.2350(3) 0.6094(4) 0.2492(4) 0.038 Uiso 1 calc R .
C48 C 0.2671(3) 0.5789(4) 0.1783(4) 0.044(2) Uani 1 d . .
H48A H 0.2602(3) 0.5432(4) 0.1442(4) 0.052 Uiso 1 calc R .
H48B H 0.3018(3) 0.5721(4) 0.2014(4) 0.052 Uiso 1 calc R .
C49 C 0.2600(3) 0.6575(5) 0.1518(5) 0.052(3) Uani 1 d . .
H49A H 0.2251(3) 0.6635(5) 0.1291(5) 0.063 Uiso 1 calc R .
H49B H 0.2661(3) 0.6924(5) 0.1866(5) 0.063 Uiso 1 calc R .
C50 C 0.2938(4) 0.6755(6) 0.1092(5) 0.065(3) Uani 1 d . .
H50A H 0.2876(4) 0.7254(6) 0.0942(5) 0.097 Uiso 1 calc R .
H50B H 0.2875(4) 0.6420(6) 0.0741(5) 0.097 Uiso 1 calc R .
H50C H 0.3286(4) 0.6709(6) 0.1315(5) 0.097 Uiso 1 calc R .
C51 C 0.1988(3) 0.4946(4) 0.2956(4) 0.032(2) Uani 1 d . .
H51A H 0.2015(3) 0.5382(4) 0.3222(4) 0.038 Uiso 1 calc R .
H51B H 0.1660(3) 0.4965(4) 0.2665(4) 0.038 Uiso 1 calc R .
C52 C 0.1999(3) 0.4281(5) 0.3362(4) 0.045(2) Uani 1 d . .
H52A H 0.1952(3) 0.3842(5) 0.3098(4) 0.054 Uiso 1 calc R .
H52B H 0.2329(3) 0.4246(5) 0.3645(4) 0.054 Uiso 1 calc R .
C53 C 0.1610(4) 0.4301(5) 0.3728(4) 0.057(3) Uani 1 d . .
H53A H 0.1279(4) 0.4303(5) 0.3443(4) 0.068 Uiso 1 calc R .
H53B H 0.1643(4) 0.4757(5) 0.3969(4) 0.068 Uiso 1 calc R .
C54 C 0.1636(4) 0.3653(6) 0.4177(5) 0.071(3) Uani 1 d . .
H54A H 0.1370(4) 0.3697(6) 0.4406(5) 0.107 Uiso 1 calc R .
H54B H 0.1960(4) 0.3654(6) 0.4468(5) 0.107 Uiso 1 calc R .
H54C H 0.1596(4) 0.3199(6) 0.3941(5) 0.107 Uiso 1 calc R .
C55 C 0.2904(2) 0.4976(4) 0.3013(3) 0.023(2) Uani 1 d . .
H55A H 0.3114(2) 0.4562(4) 0.3046(3) 0.027 Uiso 1 calc R .
C56 C 0.3063(3) 0.5656(4) 0.3392(4) 0.030(2) Uani 1 d . .
H56A H 0.3116(3) 0.6057(4) 0.3116(4) 0.036 Uiso 1 calc R .
H56B H 0.2797(3) 0.5804(4) 0.3606(4) 0.036 Uiso 1 calc R .
C57 C 0.3535(3) 0.5515(4) 0.3861(4) 0.043(2) Uani 1 d . .
H57A H 0.3781(3) 0.5289(4) 0.3652(4) 0.052 Uiso 1 calc R .
H57B H 0.3466(3) 0.5167(4) 0.4172(4) 0.052 Uiso 1 calc R .
C58 C 0.3762(3) 0.6204(5) 0.4192(5) 0.062(3) Uani 1 d . .
H58A H 0.4068(3) 0.6081(5) 0.4491(5) 0.093 Uiso 1 calc R .
H58B H 0.3524(3) 0.6426(5) 0.4408(5) 0.093 Uiso 1 calc R .
H58C H 0.3839(3) 0.6548(5) 0.3888(5) 0.093 Uiso 1 calc R .
CoA Co 0.35291(3) 0.24998(4) 0.32218(4) 0.0129(3) Uani 1 d . .
C1A C 0.3297(2) 0.3108(4) 0.3776(3) 0.016(2) Uani 1 d . .
N2A N 0.3149(2) 0.3478(3) 0.4121(3) 0.031(2) Uani 1 d . .
C3A C 0.2873(3) 0.2400(4) 0.2773(3) 0.022(2) Uani 1 d . .
N4A N 0.2477(2) 0.2327(3) 0.2489(3) 0.036(2) Uani 1 d . .
C5A C 0.3605(2) 0.3323(4) 0.2731(3) 0.017(2) Uani 1 d . .
N6A N 0.3659(2) 0.3825(3) 0.2441(3) 0.029(2) Uani 1 d . .
C7A C 0.3452(2) 0.1695(4) 0.3733(3) 0.018(2) Uani 1 d . .
N8A N 0.3416(2) 0.1195(3) 0.4047(3) 0.031(2) Uani 1 d . .
O9A O 0.3788(2) 0.1841(2) 0.2673(2) 0.0173(11) Uani 1 d . .
C10A C 0.4262(2) 0.1743(3) 0.2864(3) 0.0147(15) Uani 1 d . .
C11A C 0.4541(3) 0.1249(4) 0.2584(3) 0.024(2) Uani 1 d . .
H11B H 0.4375(3) 0.0966(4) 0.2243(3) 0.029 Uiso 1 calc R .
C12A C 0.5045(3) 0.1171(4) 0.2794(3) 0.024(2) Uani 1 d . .
C13A C 0.5285(3) 0.1632(4) 0.3292(3) 0.027(2) Uani 1 d . .
H13B H 0.5637(3) 0.1599(4) 0.3422(3) 0.032 Uiso 1 calc R .
C14A C 0.5039(2) 0.2122(4) 0.3594(3) 0.022(2) Uani 1 d . .
C15A C 0.4510(2) 0.2165(3) 0.3388(3) 0.017(2) Uani 1 d . .
O16A O 0.4228(2) 0.2575(2) 0.3647(2) 0.0173(11) Uani 1 d . .
C17A C 0.5340(3) 0.0597(4) 0.2530(4) 0.033(2) Uani 1 d . .
C18A C 0.5279(6) -0.0122(6) 0.2845(7) 0.148(8) Uani 1 d . .
H18D H 0.5389(6) -0.0066(6) 0.3294(7) 0.222 Uiso 1 calc R .
H18E H 0.5480(6) -0.0495(6) 0.2700(7) 0.222 Uiso 1 calc R .
H18F H 0.4928(6) -0.0266(6) 0.2745(7) 0.222 Uiso 1 calc R .
C19A C 0.5177(4) 0.0486(8) 0.1887(6) 0.135(7) Uani 1 d . .
H19D H 0.5211(4) 0.0938(8) 0.1668(6) 0.202 Uiso 1 calc R .
H19E H 0.4827(4) 0.0335(8) 0.1797(6) 0.202 Uiso 1 calc R .
H19F H 0.5379(4) 0.0107(8) 0.1752(6) 0.202 Uiso 1 calc R .
C20A C 0.5904(4) 0.0704(7) 0.2724(7) 0.109(5) Uani 1 d . .
H20D H 0.5999(4) 0.0777(7) 0.3172(7) 0.163 Uiso 1 calc R .
H20E H 0.6001(4) 0.1131(7) 0.2513(7) 0.163 Uiso 1 calc R .
H20F H 0.6074(4) 0.0274(7) 0.2610(7) 0.163 Uiso 1 calc R .
C21A C 0.5322(3) 0.2598(4) 0.4131(4) 0.036(2) Uani 1 d . .
C22A C 0.5141(3) 0.2401(4) 0.4723(4) 0.044(2) Uani 1 d . .
H22D H 0.4779(3) 0.2463(4) 0.4649(4) 0.065 Uiso 1 calc R .
H22E H 0.5302(3) 0.2720(4) 0.5061(4) 0.065 Uiso 1 calc R .
H22F H 0.5226(3) 0.1895(4) 0.4834(4) 0.065 Uiso 1 calc R .
C23A C 0.5204(3) 0.3403(4) 0.3956(4) 0.046(2) Uani 1 d . .
H23D H 0.4843(3) 0.3480(4) 0.3877(4) 0.068 Uiso 1 calc R .
H23E H 0.5325(3) 0.3522(4) 0.3583(4) 0.068 Uiso 1 calc R .
H23F H 0.5368(3) 0.3716(4) 0.4297(4) 0.068 Uiso 1 calc R .
C24A C 0.5883(3) 0.2500(5) 0.4250(5) 0.068(3) Uani 1 d . .
H24D H 0.6000(3) 0.2625(5) 0.3875(5) 0.102 Uiso 1 calc R .
H24E H 0.5967(3) 0.1994(5) 0.4361(5) 0.102 Uiso 1 calc R .
H24F H 0.6043(3) 0.2818(5) 0.4589(5) 0.102 Uiso 1 calc R .
N25A N 0.2336(2) 0.0108(3) 0.2851(3) 0.0228(14) Uani 1 d . .
C26A C 0.2812(3) 0.0287(4) 0.2633(3) 0.027(2) Uani 1 d . .
H26C H 0.2765(3) 0.0757(4) 0.2412(3) 0.032 Uiso 1 calc R .
H26D H 0.3085(3) 0.0350(4) 0.3001(3) 0.032 Uiso 1 calc R .
C27A C 0.2969(3) -0.0270(4) 0.2216(4) 0.041(2) Uani 1 d . .
H27C H 0.2735(3) -0.0267(4) 0.1809(4) 0.049 Uiso 1 calc R .
H27D H 0.2964(3) -0.0760(4) 0.2399(4) 0.049 Uiso 1 calc R .
C28A C 0.3491(3) -0.0098(5) 0.2135(5) 0.053(3) Uani 1 d . .
H28C H 0.3722(3) -0.0101(5) 0.2545(5) 0.063 Uiso 1 calc R .
H28D H 0.3494(3) 0.0395(5) 0.1960(5) 0.063 Uiso 1 calc R .
C29A C 0.3676(4) -0.0639(7) 0.1712(6) 0.092(4) Uani 1 d . .
H29D H 0.4013(4) -0.0504(7) 0.1675(6) 0.138 Uiso 1 calc R .
H29E H 0.3453(4) -0.0632(7) 0.1303(6) 0.138 Uiso 1 calc R .
H29F H 0.3681(4) -0.1127(7) 0.1888(6) 0.138 Uiso 1 calc R .
C30A C 0.2253(3) 0.0743(4) 0.3260(3) 0.024(2) Uani 1 d . .
H30C H 0.2549(3) 0.0785(4) 0.3603(3) 0.029 Uiso 1 calc R .
H30D H 0.2233(3) 0.1193(4) 0.3012(3) 0.029 Uiso 1 calc R .
C31A C 0.1795(3) 0.0703(4) 0.3535(4) 0.032(2) Uani 1 d . .
H31C H 0.1498(3) 0.0621(4) 0.3201(4) 0.038 Uiso 1 calc R .
H31D H 0.1827(3) 0.0287(4) 0.3824(4) 0.038 Uiso 1 calc R .
C32A C 0.1729(3) 0.1390(5) 0.3875(4) 0.045(2) Uani 1 d . .
H32C H 0.1663(3) 0.1791(5) 0.3571(4) 0.054 Uiso 1 calc R .
H32D H 0.1430(3) 0.1336(5) 0.4051(4) 0.054 Uiso 1 calc R .
C33A C 0.2157(3) 0.1608(5) 0.4386(5) 0.063(3) Uani 1 d . .
H33D H 0.2075(3) 0.2059(5) 0.4575(5) 0.095 Uiso 1 calc R .
H33E H 0.2454(3) 0.1682(5) 0.4217(5) 0.095 Uiso 1 calc R .
H33F H 0.2221(3) 0.1224(5) 0.4699(5) 0.095 Uiso 1 calc R .
C34A C 0.2385(3) -0.0616(4) 0.3201(3) 0.028(2) Uani 1 d . .
H34C H 0.2065(3) -0.0720(4) 0.3319(3) 0.034 Uiso 1 calc R .
H34D H 0.2441(3) -0.1004(4) 0.2915(3) 0.034 Uiso 1 calc R .
C35A C 0.2795(4) -0.0655(4) 0.3776(4) 0.054(3) Uani 1 d . .
H35C H 0.2734(4) -0.0289(4) 0.4078(4) 0.065 Uiso 1 calc R .
H35D H 0.3118(4) -0.0542(4) 0.3669(4) 0.065 Uiso 1 calc R .
C36A C 0.2819(4) -0.1418(6) 0.4070(5) 0.078(3) Uani 1 d . .
H36C H 0.3028(4) -0.1394(6) 0.4493(5) 0.093 Uiso 1 calc R .
H36D H 0.2480(4) -0.1562(6) 0.4106(5) 0.093 Uiso 1 calc R .
C37A C 0.3004(8) -0.1935(10) 0.3749(10) 0.212(11) Uani 1 d . .
H37D H 0.3008(8) -0.2402(10) 0.3962(10) 0.318 Uiso 1 calc R .
H37E H 0.3343(8) -0.1805(10) 0.3721(10) 0.318 Uiso 1 calc R .
H37F H 0.2794(8) -0.1973(10) 0.3333(10) 0.318 Uiso 1 calc R .
C38A C 0.1894(3) 0.0008(4) 0.2306(3) 0.027(2) Uani 1 d . .
H38C H 0.1980(3) -0.0375(4) 0.2034(3) 0.032 Uiso 1 calc R .
H38D H 0.1607(3) -0.0169(4) 0.2468(3) 0.032 Uiso 1 calc R .
C39A C 0.1734(3) 0.0670(4) 0.1922(4) 0.034(2) Uani 1 d . .
H39C H 0.2021(3) 0.0872(4) 0.1775(4) 0.041 Uiso 1 calc R .
H39D H 0.1615(3) 0.1044(4) 0.2177(4) 0.041 Uiso 1 calc R .
C40A C 0.1323(4) 0.0482(5) 0.1374(5) 0.064(3) Uani 1 d . .
H40C H 0.1445(4) 0.0092(5) 0.1137(5) 0.076 Uiso 1 calc R .
H40D H 0.1040(4) 0.0280(5) 0.1532(5) 0.076 Uiso 1 calc R .
C41A C 0.1135(4) 0.1069(6) 0.0949(5) 0.085(4) Uani 1 d . .
H41D H 0.0871(4) 0.0884(6) 0.0615(5) 0.128 Uiso 1 calc R .
H41E H 0.1407(4) 0.1265(6) 0.0776(5) 0.128 Uiso 1 calc R .
H41F H 0.1000(4) 0.1453(6) 0.1172(5) 0.128 Uiso 1 calc R .
N42A N 0.3807(2) 0.2697(3) 0.0878(3) 0.031(2) Uani 1 d . .
C43A C 0.3689(3) 0.3416(4) 0.0531(4) 0.039(2) Uani 1 d . .
H43C H 0.3988(3) 0.3577(4) 0.0388(4) 0.047 Uiso 1 calc R .
H43D H 0.3421(3) 0.3331(4) 0.0161(4) 0.047 Uiso 1 calc R .
C44A C 0.3528(4) 0.4017(4) 0.0906(4) 0.050(2) Uani 1 d . .
H44C H 0.3804(4) 0.4136(4) 0.1258(4) 0.060 Uiso 1 calc R .
H44D H 0.3242(4) 0.3850(4) 0.1075(4) 0.060 Uiso 1 calc R .
C45A C 0.3376(5) 0.4711(5) 0.0510(5) 0.078(4) Uani 1 d . .
H45C H 0.3119(5) 0.4582(5) 0.0139(5) 0.093 Uiso 1 calc R .
H45D H 0.3228(5) 0.5066(5) 0.0753(5) 0.093 Uiso 1 calc R .
C46A C 0.3808(6) 0.5056(7) 0.0310(6) 0.125(6) Uani 1 d . .
H46D H 0.3694(6) 0.5489(7) 0.0063(6) 0.187 Uiso 1 calc R .
H46E H 0.3951(6) 0.4710(7) 0.0060(6) 0.187 Uiso 1 calc R .
H46F H 0.4060(6) 0.5194(7) 0.0675(6) 0.187 Uiso 1 calc R .
C47A C 0.4234(3) 0.2774(4) 0.1445(3) 0.037(2) Uani 1 d . .
H47C H 0.4139(3) 0.3145(4) 0.1721(3) 0.044 Uiso 1 calc R .
H47D H 0.4272(3) 0.2308(4) 0.1672(3) 0.044 Uiso 1 calc R .
C48A C 0.4723(3) 0.2977(5) 0.1323(4) 0.049(2) Uani 1 d . .
H48C H 0.4700(3) 0.3463(5) 0.1130(4) 0.059 Uiso 1 calc R .
H48D H 0.4817(3) 0.2626(5) 0.1030(4) 0.059 Uiso 1 calc R .
C49A C 0.5119(4) 0.2984(5) 0.1913(5) 0.068(3) Uani 1 d . .
H49C H 0.5122(4) 0.2508(5) 0.2121(5) 0.082 Uiso 1 calc R .
H49D H 0.5034(4) 0.3359(5) 0.2194(5) 0.082 Uiso 1 calc R .
C50A C 0.5643(5) 0.3141(8) 0.1802(7) 0.135(6) Uani 1 d . .
H50D H 0.5884(5) 0.3140(8) 0.2199(7) 0.203 Uiso 1 calc R .
H50E H 0.5645(5) 0.3617(8) 0.1606(7) 0.203 Uiso 1 calc R .
H50F H 0.5733(5) 0.2766(8) 0.1533(7) 0.203 Uiso 1 calc R .
C51A C 0.3360(3) 0.2424(4) 0.1109(4) 0.038(2) Uani 1 d . .
H51C H 0.3437(3) 0.1935(4) 0.1288(4) 0.045 Uiso 1 calc R .
H51D H 0.3306(3) 0.2748(4) 0.1444(4) 0.045 Uiso 1 calc R .
C52A C 0.2882(3) 0.2380(5) 0.0626(4) 0.046(2) Uani 1 d . .
H52C H 0.2955(3) 0.2213(5) 0.0230(4) 0.055 Uiso 1 calc R .
H52D H 0.2731(3) 0.2869(5) 0.0558(4) 0.055 Uiso 1 calc R .
C53A C 0.2517(3) 0.1868(5) 0.0820(4) 0.055(3) Uani 1 d . .
H53C H 0.2181(3) 0.1960(5) 0.0564(4) 0.065 Uiso 1 calc R .
H53D H 0.2506(3) 0.1965(5) 0.1256(4) 0.065 Uiso 1 calc R .
C54A C 0.2651(4) 0.1081(5) 0.0754(5) 0.067(3) Uani 1 d . .
H54D H 0.2404(4) 0.0770(5) 0.0885(5) 0.101 Uiso 1 calc R .
H54E H 0.2981(4) 0.0984(5) 0.1013(5) 0.101 Uiso 1 calc R .
H54F H 0.2656(4) 0.0979(5) 0.0322(5) 0.101 Uiso 1 calc R .
C55A C 0.3957(3) 0.2164(4) 0.0409(4) 0.042(2) Uani 1 d . .
H55B H 0.3677(3) 0.2126(4) 0.0045(4) 0.051 Uiso 1 calc R .
H55C H 0.4244(3) 0.2370(4) 0.0265(4) 0.051 Uiso 1 calc R .
C56A C 0.4090(4) 0.1418(5) 0.0656(5) 0.061(3) Uani 1 d . .
H56C H 0.3797(4) 0.1173(5) 0.0755(5) 0.074 Uiso 1 calc R .
H56D H 0.4357(4) 0.1440(5) 0.1034(5) 0.074 Uiso 1 calc R .
C57A C 0.4281(5) 0.0987(6) 0.0104(6) 0.096(5) Uani 1 d . .
H57C H 0.4022(5) 0.1021(6) -0.0282(6) 0.115 Uiso 1 calc R .
H57D H 0.4585(5) 0.1227(6) 0.0029(6) 0.115 Uiso 1 calc R .
C58A C 0.4381(5) 0.0295(9) 0.0233(6) 0.136(7) Uani 1 d . .
H58D H 0.4494(5) 0.0065(9) -0.0112(6) 0.204 Uiso 1 calc R .
H58E H 0.4081(5) 0.0050(9) 0.0297(6) 0.204 Uiso 1 calc R .
H58F H 0.4644(5) 0.0257(9) 0.0608(6) 0.204 Uiso 1 calc R .
C60 C 0.5313(15) 0.5521(12) 0.0678(13) 0.224(27) Uani 0.50 d PD .
Cl61 Cl 0.5583(6) 0.4735(13) 0.1045(10) 0.348(12) Uani 0.50 d PD .
Cl62 Cl 0.5055(9) 0.5382(10) -0.0109(11) 0.302(12) Uani 0.50 d PD .
O70 O 0.1731(11) 0.7489(12) -0.3603(12) 0.145(12) Uani 0.40 d P .
O80 O 0.3916(29) 0.2780(32) 0.2367(33) 0.365(39) Uani 0.30 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'
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
C1 Co C3 90.2(3) . . ?
C1 Co C5 89.9(3) . . ?
C3 Co C5 90.0(4) . . ?
C1 Co C7 90.9(3) . . ?
C3 Co C7 86.4(3) . . ?
C5 Co C7 176.3(3) . . ?
C1 Co O16 94.2(3) . . ?
C3 Co O16 174.0(3) . . ?
C5 Co O16 94.1(3) . . ?
C7 Co O16 89.4(3) . . ?
C1 Co O9 176.1(3) . . ?
C3 Co O9 93.1(3) . . ?
C5 Co O9 92.1(3) . . ?
C7 Co O9 87.3(3) . . ?
O16 Co O9 82.4(2) . . ?
N2 C1 Co 178.8(7) . . ?
N4 C3 O70 89.8(9) . . ?
N4 C3 Co 177.4(8) . . ?
O70 C3 Co 88.3(8) . . ?
N6 C5 Co 178.8(8) . . ?
N8 C7 Co 179.0(8) . . ?
C10 O9 Co 110.8(4) . . ?
O9 C10 C11 124.2(7) . . ?
O9 C10 C15 117.4(6) . . ?
C11 C10 C15 118.4(6) . . ?
C12 C11 C10 121.1(7) . . ?
C11 C12 C13 118.4(6) . . ?
C11 C12 C17 123.5(7) . . ?
C13 C12 C17 117.9(7) . . ?
C14 C13 C12 124.6(7) . . ?
C13 C14 C15 116.2(6) . . ?
C13 C14 C21 122.2(6) . . ?
C15 C14 C21 121.5(6) . . ?
O16 C15 C14 123.7(6) . . ?
O16 C15 C10 115.1(6) . . ?
C14 C15 C10 121.1(6) . . ?
C15 O16 Co 112.0(4) . . ?
C18 C17 C19 110.0(7) . . ?
C18 C17 C12 111.3(6) . . ?
C19 C17 C12 108.1(6) . . ?
C18 C17 C20 108.3(7) . . ?
C19 C17 C20 107.5(7) . . ?
C12 C17 C20 111.7(7) . . ?
C14 C21 C24 108.0(6) . . ?
C14 C21 C22 113.0(6) . . ?
C24 C21 C22 109.3(7) . . ?
C14 C21 C23 109.6(6) . . ?
C24 C21 C23 109.5(6) . . ?
C22 C21 C23 107.4(7) . . ?
C38 N25 C30 113.7(6) . . ?
C38 N25 C26 107.1(6) . . ?
C30 N25 C26 109.4(6) . . ?
C38 N25 C34 111.0(6) . . ?
C30 N25 C34 106.4(6) . . ?
C26 N25 C34 109.2(6) . . ?
C27 C26 N25 115.2(7) . . ?
C26 C27 C28 111.5(8) . . ?
C27 C28 C29 110.4(9) . . ?
N25 C30 C31 113.6(6) . . ?
C32 C31 C30 112.8(7) . . ?
C31 C32 C33 112.1(7) . . ?
C35 C34 N25 114.8(7) . . ?
C34 C35 C36 110.5(8) . . ?
C37 C36 C35 113.6(9) . . ?
N25 C38 C39 116.2(7) . . ?
C40 C39 C38 111.4(8) . . ?
C41 C40 C39 118.2(9) . . ?
C47 N42 C55 111.1(5) . . ?
C47 N42 C43 112.3(5) . . ?
C55 N42 C43 106.7(5) . . ?
C47 N42 C51 107.7(5) . . ?
C55 N42 C51 109.7(5) . . ?
C43 N42 C51 109.5(5) . . ?
N42 C43 C44 115.9(5) . . ?
C45 C44 C43 110.0(6) . . ?
C44 C45 C46 113.9(7) . . ?
C48 C47 N42 115.1(6) . . ?
C47 C48 C49 108.5(7) . . ?
C50 C49 C48 113.5(8) . . ?
C52 C51 N42 115.8(6) . . ?
C53 C52 C51 112.4(7) . . ?
C52 C53 C54 113.3(8) . . ?
N42 C55 C56 117.2(5) . . ?
C57 C56 C55 110.0(6) . . ?
C56 C57 C58 113.0(7) . . ?
C3A CoA C1A 89.0(3) . . ?
C3A CoA C5A 89.2(3) . . ?
C1A CoA C5A 89.6(3) . . ?
C3A CoA C7A 91.2(3) . . ?
C1A CoA C7A 88.8(3) . . ?
C5A CoA C7A 178.3(3) . . ?
C3A CoA O16A 176.4(3) . . ?
C1A CoA O16A 94.6(2) . . ?
C5A CoA O16A 90.1(2) . . ?
C7A CoA O16A 89.6(2) . . ?
C3A CoA O9A 92.7(2) . . ?
C1A CoA O9A 177.5(2) . . ?
C5A CoA O9A 92.3(2) . . ?
C7A CoA O9A 89.3(2) . . ?
O16A CoA O9A 83.8(2) . . ?
N2A C1A CoA 179.1(6) . . ?
N4A C3A CoA 178.3(7) . . ?
N6A C5A O80 94.1(23) . . ?
N6A C5A CoA 178.7(6) . . ?
O80 C5A CoA 85.9(23) . . ?
N8A C7A CoA 178.4(6) . . ?
C10A O9A CoA 111.0(4) . . ?
O9A C10A C11A 123.3(6) . . ?
O9A C10A C15A 117.3(6) . . ?
C11A C10A C15A 119.5(6) . . ?
C12A C11A C10A 121.5(6) . . ?
C11A C12A C13A 117.6(6) . . ?
C11A C12A C17A 121.8(6) . . ?
C13A C12A C17A 120.6(6) . . ?
C14A C13A C12A 124.4(6) . . ?
C13A C14A C15A 116.9(6) . . ?
C13A C14A C21A 121.6(6) . . ?
C15A C14A C21A 121.5(6) . . ?
O16A C15A C14A 123.6(6) . . ?
O16A C15A C10A 116.4(6) . . ?
C14A C15A C10A 120.0(6) . . ?
C15A O16A CoA 111.3(4) . . ?
C19A C17A C18A 107.1(11) . . ?
C19A C17A C12A 114.0(7) . . ?
C18A C17A C12A 107.8(7) . . ?
C19A C17A C20A 112.6(9) . . ?
C18A C17A C20A 101.0(9) . . ?
C12A C17A C20A 113.2(7) . . ?
C24A C21A C22A 109.1(7) . . ?
C24A C21A C23A 108.0(7) . . ?
C22A C21A C23A 110.4(6) . . ?
C24A C21A C14A 112.9(6) . . ?
C22A C21A C14A 108.6(6) . . ?
C23A C21A C14A 107.8(7) . . ?
C26A N25A C30A 105.6(5) . . ?
C26A N25A C38A 111.5(5) . . ?
C30A N25A C38A 111.5(5) . . ?
C26A N25A C34A 111.0(5) . . ?
C30A N25A C34A 112.1(5) . . ?
C38A N25A C34A 105.3(5) . . ?
C27A C26A N25A 115.3(6) . . ?
C26A C27A C28A 109.6(6) . . ?
C27A C28A C29A 112.7(8) . . ?
C31A C30A N25A 116.4(5) . . ?
C32A C31A C30A 111.2(6) . . ?
C33A C32A C31A 116.2(7) . . ?
C35A C34A N25A 115.9(6) . . ?
C34A C35A C36A 110.8(7) . . ?
C37A C36A C35A 114.0(13) . . ?
C39A C38A N25A 115.9(5) . . ?
C38A C39A C40A 110.3(6) . . ?
C41A C40A C39A 116.7(8) . . ?
C51A N42A C43A 110.8(6) . . ?
C51A N42A C47A 106.9(6) . . ?
C43A N42A C47A 112.0(6) . . ?
C51A N42A C55A 111.6(6) . . ?
C43A N42A C55A 105.7(6) . . ?
C47A N42A C55A 110.0(6) . . ?
C44A C43A N42A 114.6(6) . . ?
C43A C44A C45A 111.6(8) . . ?
C46A C45A C44A 112.4(10) . . ?
C48A C47A N42A 116.2(7) . . ?
C47A C48A C49A 111.1(8) . . ?
C48A C49A C50A 112.9(10) . . ?
C52A C51A N42A 115.2(6) . . ?
C51A C52A C53A 111.3(7) . . ?
C52A C53A C54A 112.6(8) . . ?
C56A C55A N42A 114.6(7) . . ?
C55A C56A C57A 105.5(8) . . ?
C58A C57A C56A 113.1(13) . . ?
Cl61 C60 Cl62 112.5(16) . . ?
Cl61 C60 Cl62 74.7(10) . 3_665 ?
Cl62 C60 Cl62 44.2(12) . 3_665 ?
C60 Cl61 Cl62 61.1(11) . 3_665 ?
Cl62 Cl62 C60 83.4(18) 3_665 . ?
Cl62 Cl62 C60 52.4(11) 3_665 3_665 ?
C60 Cl62 C60 135.8(12) . 3_665 ?
Cl62 Cl62 Cl61 91.8(19) 3_665 3_665 ?
C60 Cl62 Cl61 158.1(21) . 3_665 ?
C60 Cl62 Cl61 44.1(6) 3_665 3_665 ?
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
Co C1 1.874(8) . ?
Co C3 1.875(8) . ?
Co C5 1.909(8) . ?
Co C7 1.923(9) . ?
Co O16 1.954(5) . ?
Co O9 2.001(5) . ?
C1 N2 1.141(9) . ?
C3 N4 1.154(9) . ?
C3 O70 1.79(2) . ?
C5 N6 1.155(9) . ?
C7 N8 1.163(10) . ?
O9 C10 1.264(8) . ?
C10 C11 1.423(10) . ?
C10 C15 1.470(10) . ?
C11 C12 1.382(10) . ?
C12 C13 1.434(10) . ?
C12 C17 1.526(10) . ?
C13 C14 1.392(10) . ?
C14 C15 1.426(9) . ?
C14 C21 1.523(10) . ?
C15 O16 1.303(8) . ?
C17 C18 1.511(11) . ?
C17 C19 1.518(11) . ?
C17 C20 1.539(11) . ?
C21 C24 1.536(11) . ?
C21 C22 1.535(10) . ?
C21 C23 1.569(10) . ?
N25 C38 1.488(10) . ?
N25 C30 1.488(9) . ?
N25 C26 1.544(9) . ?
N25 C34 1.552(9) . ?
C26 C27 1.508(12) . ?
C27 C28 1.527(12) . ?
C28 C29 1.544(13) . ?
C30 C31 1.538(10) . ?
C31 C32 1.485(11) . ?
C32 C33 1.553(12) . ?
C34 C35 1.503(11) . ?
C35 C36 1.541(12) . ?
C36 C37 1.522(13) . ?
C38 C39 1.519(11) . ?
C39 C40 1.511(12) . ?
C40 C41 1.455(13) . ?
N42 C47 1.513(9) . ?
N42 C55 1.516(8) . ?
N42 C43 1.520(8) . ?
N42 C51 1.540(9) . ?
C43 C44 1.526(9) . ?
C44 C45 1.524(10) . ?
C45 C46 1.528(11) . ?
C47 C48 1.497(11) . ?
C48 C49 1.560(11) . ?
C49 C50 1.497(12) . ?
C51 C52 1.517(11) . ?
C52 C53 1.477(12) . ?
C53 C54 1.545(12) . ?
C55 C56 1.522(9) . ?
C56 C57 1.502(10) . ?
C57 C58 1.531(11) . ?
CoA C3A 1.873(7) . ?
CoA C1A 1.874(7) . ?
CoA C5A 1.903(7) . ?
CoA C7A 1.906(7) . ?
CoA O16A 1.956(4) . ?
CoA O9A 1.958(4) . ?
C1A N2A 1.162(8) . ?
C3A N4A 1.144(8) . ?
C5A N6A 1.156(8) . ?
C5A O80 1.64(5) . ?
C7A N8A 1.171(8) . ?
O9A C10A 1.295(7) . ?
C10A C11A 1.418(9) . ?
C10A C15A 1.440(9) . ?
C11A C12A 1.372(9) . ?
C12A C13A 1.436(10) . ?
C12A C17A 1.526(10) . ?
C13A C14A 1.385(9) . ?
C14A C15A 1.432(9) . ?
C14A C21A 1.549(10) . ?
C15A O16A 1.302(7) . ?
C17A C19A 1.413(13) . ?
C17A C18A 1.524(14) . ?
C17A C20A 1.531(12) . ?
C21A C24A 1.520(11) . ?
C21A C22A 1.543(12) . ?
C21A C23A 1.551(11) . ?
N25A C26A 1.527(8) . ?
N25A C30A 1.527(8) . ?
N25A C38A 1.529(8) . ?
N25A C34A 1.534(8) . ?
C26A C27A 1.507(10) . ?
C27A C28A 1.518(11) . ?
C28A C29A 1.529(13) . ?
C30A C31A 1.515(10) . ?
C31A C32A 1.504(10) . ?
C32A C33A 1.502(12) . ?
C34A C35A 1.512(10) . ?
C35A C36A 1.546(13) . ?
C36A C37A 1.35(2) . ?
C38A C39A 1.499(10) . ?
C39A C40A 1.512(11) . ?
C40A C41A 1.454(13) . ?
N42A C51A 1.517(10) . ?
N42A C43A 1.531(9) . ?
N42A C47A 1.531(9) . ?
N42A C55A 1.549(9) . ?
C43A C44A 1.508(11) . ?
C44A C45A 1.558(12) . ?
C45A C46A 1.50(2) . ?
C47A C48A 1.476(11) . ?
C48A C49A 1.512(12) . ?
C49A C50A 1.54(2) . ?
C51A C52A 1.508(11) . ?
C52A C53A 1.506(12) . ?
C53A C54A 1.511(12) . ?
C55A C56A 1.496(12) . ?
C56A C57A 1.64(2) . ?
C57A C58A 1.32(2) . ?
C60 Cl61 1.748(5) . ?
C60 Cl62 1.754(5) . ?
C60 Cl62 2.20(4) 3_665 ?
Cl61 Cl62 2.42(3) 3_665 ?
Cl62 Cl62 1.54(4) 3_665 ?
Cl62 C60 2.20(4) 3_665 ?
Cl62 Cl61 2.42(3) 3_665 ?
