#------------------------------------------------------------------------------
#$Date: 2018-08-09 16:09:44 +0300 (Thu, 09 Aug 2018) $
#$Revision: 209504 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/19/7011973.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_7011973
loop_
_publ_author_name
'Chiari, Brunetto'
'Cinti, Antonio'
'Crispu, Ornella'
'Demartin, Francesco'
'Pasini, Alessandro'
'Piovesana, Olivo'
_publ_section_title
;
 New pentanuclear mixed valence Co(ii)???Co(iii) complexes of
 ???short??? salen homologuesElectronic supplementary information (ESI)
 available: Table S1 (selected interatomic distances and angles for
 H2salNO2ben, [Co5(??3-OH)2(salNO2ben)4]I??CH3CO and
 [Co5(??3-OH)2(salClben)4]I??2DMF??CH2Cl2) and the expression for the
 magnetic susceptibility. See
 http://www.rsc.org/suppdata/dt/b2/b206221f/
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4672
_journal_paper_doi               10.1039/b206221f
_journal_year                    2002
_chemical_formula_sum            'C91 H78 Cl6 Co5 I N10 O12'
_chemical_formula_weight         2137.88
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 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                 101.640(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.495(2)
_cell_length_b                   25.344(4)
_cell_length_c                   23.663(3)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.0
_cell_measurement_theta_min      3.0
_cell_volume                     9101(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_device_type  'SMART CCD DIFFRACTOMETER'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2259
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            23202
_diffrn_reflns_theta_full        29.46
_diffrn_reflns_theta_max         29.46
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    1.474
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4320
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.091
_refine_diff_density_min         -0.764
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1191
_refine_ls_number_reflns         23202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.973
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          0.426
_refine_ls_shift/su_mean         0.031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0660P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1208
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                13363
_reflns_number_total             23202
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206221f.txt
_cod_data_source_block           '[Co5(OH)2(salClben)4]I.2dmf.CH2Cl2'
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-08-09
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7011973
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x+1/2, -y+1/2, z+1/2'
3 '-x, -y, -z'
4 '-x-1/2, 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
I1 I 0.83806(3) 0.538306(12) 0.755353(19) 0.09422(14) Uani 1 1 d . . .
Co1 Co 0.96845(3) 0.260455(16) 0.627407(18) 0.02894(10) Uani 1 1 d . . .
Co2 Co 1.13635(3) 0.231386(19) 0.52042(2) 0.04260(12) Uani 1 1 d . . .
Co3 Co 0.76334(3) 0.232012(17) 0.597987(19) 0.03642(11) Uani 1 1 d . . .
Co4 Co 0.83224(3) 0.277200(16) 0.711501(19) 0.03209(11) Uani 1 1 d . . .
Co5 Co 1.01518(3) 0.309483(18) 0.75352(2) 0.03705(11) Uani 1 1 d . . .
ClD Cl 0.86708(10) -0.03226(5) 0.44326(7) 0.0994(5) Uani 1 1 d . . .
ClB Cl 0.88457(9) 0.24098(6) 1.01392(5) 0.0862(4) Uani 1 1 d . . .
ClA Cl 1.34342(9) 0.50427(5) 0.58581(9) 0.1123(6) Uani 1 1 d . . .
ClC Cl 0.40805(10) 0.36480(7) 0.72119(7) 0.1181(6) Uani 1 1 d . . .
Cl1S Cl 0.6272(3) 0.38276(16) 0.86191(18) 0.1288(12) Uani 1 1 d P . .
Cl2S Cl 0.7694(3) 0.45371(14) 0.9047(2) 0.1326(13) Uani 1 1 d P . .
O1B O 0.74053(14) 0.29717(8) 0.64030(9) 0.0385(5) Uani 1 1 d . . .
O1A O 1.20348(18) 0.16839(11) 0.53027(12) 0.0596(7) Uani 1 1 d . . .
O1 O 0.93762(14) 0.31447(9) 0.67543(10) 0.0330(5) Uani 1 1 d . . .
O1D O 1.05340(14) 0.24687(8) 0.69548(9) 0.0344(5) Uani 1 1 d . . .
O1S O 0.9376(3) 0.41399(13) 0.64328(16) 0.1003(13) Uani 1 1 d . . .
O1C O 0.72570(18) 0.20011(11) 0.52430(11) 0.0564(7) Uani 1 1 d . . .
O2 O 0.87759(13) 0.22190(8) 0.65327(9) 0.0318(5) Uani 1 1 d . . .
H2 H 0.8919 0.1861 0.6677 0.064(9) Uiso 1 1 calc R . .
O6S O 0.9003(2) 0.11966(12) 0.68318(16) 0.0816(10) Uani 1 1 d . . .
O25C O 0.93310(14) 0.25733(9) 0.77744(9) 0.0375(5) Uani 1 1 d . . .
O25B O 1.13222(16) 0.33478(12) 0.77799(14) 0.0672(8) Uani 1 1 d . . .
O25D O 1.14610(17) 0.28118(11) 0.46169(12) 0.0567(7) Uani 1 1 d . . .
O25A O 0.87121(13) 0.27745(8) 0.56704(9) 0.0339(5) Uani 1 1 d . . .
N3S N 0.8960(4) 0.48985(19) 0.5995(2) 0.1103(18) Uani 1 1 d . . .
N8S N 0.9563(4) 0.0469(2) 0.7324(3) 0.121(2) Uani 1 1 d . . .
N9A N 1.18099(17) 0.25859(11) 0.60020(12) 0.0375(6) Uani 1 1 d . . .
N9D N 0.99725(16) 0.19711(10) 0.58871(11) 0.0310(6) Uani 1 1 d . . .
N9B N 0.81170(17) 0.35149(11) 0.74755(12) 0.0364(6) Uani 1 1 d . . .
N9C N 0.68461(17) 0.18632(11) 0.63781(12) 0.0394(7) Uani 1 1 d . . .
N17B N 0.96171(18) 0.37258(11) 0.78728(12) 0.0376(6) Uani 1 1 d . . .
N17D N 1.00653(18) 0.22075(11) 0.49379(11) 0.0369(6) Uani 1 1 d . . .
N17C N 0.75993(17) 0.21178(10) 0.73254(11) 0.0348(6) Uani 1 1 d . . .
N17A N 1.04950(16) 0.30750(10) 0.59751(11) 0.0325(6) Uani 1 1 d . . .
C1S C 0.6921(8) 0.3986(4) 0.9212(4) 0.202(5) Uani 1 1 d . . .
C2S C 0.8785(5) 0.4412(2) 0.6149(3) 0.0939(18) Uani 1 1 d . . .
C2D C 1.1002(2) 0.20349(12) 0.71016(14) 0.0332(7) Uani 1 1 d . . .
C2A C 1.2722(2) 0.15889(15) 0.57271(18) 0.0511(10) Uani 1 1 d . . .
C2C C 0.6878(2) 0.15317(17) 0.51525(17) 0.0540(10) Uani 1 1 d . . .
C2B C 0.6888(2) 0.33913(14) 0.62854(15) 0.0414(8) Uani 1 1 d . . .
C3D C 1.1546(2) 0.20100(15) 0.76516(15) 0.0458(9) Uani 1 1 d . . .
H3D H 1.1572 0.2295 0.7901 0.053(11) Uiso 1 1 calc R . .
C3C C 0.6841(3) 0.1294(2) 0.4610(2) 0.0698(13) Uani 1 1 d . . .
H3C H 0.7056 0.1477 0.4326 0.084(17) Uiso 1 1 calc R . .
C3A C 1.3260(3) 0.11475(17) 0.5684(2) 0.0672(12) Uani 1 1 d . . .
H3A H 1.3135 0.0936 0.5357 0.088(16) Uiso 1 1 calc R . .
C3B C 0.6263(3) 0.34162(18) 0.57670(17) 0.0610(11) Uani 1 1 d . . .
H3B H 0.6211 0.3134 0.5511 0.073(14) Uiso 1 1 calc R . .
C4A C 1.3959(3) 0.1025(2) 0.6113(3) 0.0768(14) Uani 1 1 d . . .
H4A H 1.4300 0.0731 0.6070 0.088(15) Uiso 1 1 calc R . .
C4C C 0.6496(3) 0.0798(2) 0.4490(2) 0.0815(16) Uani 1 1 d . . .
H4C H 0.6483 0.0651 0.4128 0.17(3) Uiso 1 1 calc R . .
C4B C 0.5727(4) 0.3846(2) 0.5630(2) 0.0961(19) Uani 1 1 d . . .
H4B H 0.5317 0.3854 0.5285 0.12(2) Uiso 1 1 calc R . .
C4S C 0.9868(6) 0.5131(3) 0.6216(5) 0.166(4) Uani 1 1 d . . .
C4D C 1.2044(3) 0.15641(17) 0.78253(17) 0.0589(11) Uani 1 1 d . . .
H4D H 1.2403 0.1553 0.8191 0.061(12) Uiso 1 1 calc R . .
C5B C 0.5796(4) 0.4277(2) 0.6011(3) 0.116(2) Uani 1 1 d . . .
H5B H 0.5435 0.4570 0.5919 0.109(18) Uiso 1 1 calc R . .
C5C C 0.6166(4) 0.0515(2) 0.4896(3) 0.0914(18) Uani 1 1 d . . .
H5C H 0.5941 0.0178 0.4812 0.095(17) Uiso 1 1 calc R . .
C5A C 1.4176(3) 0.13222(18) 0.6609(2) 0.0687(13) Uani 1 1 d . . .
H5A H 1.4655 0.1232 0.6898 0.093(17) Uiso 1 1 calc R . .
C5S C 0.8249(8) 0.5225(4) 0.5660(5) 0.232(6) Uani 1 1 d . . .
C5D C 1.2011(3) 0.11355(16) 0.74611(18) 0.0619(11) Uani 1 1 d . . .
H5D H 1.2333 0.0832 0.7585 0.086(15) Uiso 1 1 calc R . .
C6A C 1.3674(3) 0.17498(17) 0.6667(2) 0.0567(10) Uani 1 1 d . . .
H6A H 1.3814 0.1952 0.7001 0.072(14) Uiso 1 1 calc R . .
C6D C 1.1502(3) 0.11601(15) 0.69168(17) 0.0543(10) Uani 1 1 d . . .
H6D H 1.1498 0.0874 0.6670 0.061(12) Uiso 1 1 calc R . .
C6C C 0.6175(3) 0.07396(18) 0.5437(2) 0.0723(13) Uani 1 1 d . . .
H6C H 0.5941 0.0555 0.5710 0.064(14) Uiso 1 1 calc R . .
C6B C 0.6397(4) 0.4258(2) 0.6516(2) 0.0952(19) Uani 1 1 d . . .
H6B H 0.6443 0.4544 0.6767 0.098(17) Uiso 1 1 calc R . .
C7A C 1.2943(2) 0.18974(14) 0.62323(16) 0.0439(8) Uani 1 1 d . . .
C7S C 0.9496(4) 0.0992(2) 0.7251(3) 0.105(2) Uani 1 1 d . . .
C7B C 0.6953(3) 0.38192(15) 0.66717(17) 0.0529(10) Uani 1 1 d . . .
C7C C 0.6539(2) 0.12480(15) 0.55687(17) 0.0497(9) Uani 1 1 d . . .
C7D C 1.0986(2) 0.16059(13) 0.67202(14) 0.0363(7) Uani 1 1 d . . .
C8D C 1.0492(2) 0.16043(12) 0.61395(14) 0.0357(7) Uani 1 1 d . . .
H8D H 1.0551 0.1307 0.5920 0.037(9) Uiso 1 1 calc R . .
C8A C 1.2474(2) 0.23567(13) 0.63458(15) 0.0406(8) Uani 1 1 d . . .
H8A H 1.2660 0.2512 0.6706 0.024(8) Uiso 1 1 calc R . .
C8C C 0.6515(2) 0.14280(14) 0.61435(16) 0.0461(9) Uani 1 1 d . . .
H8C H 0.6234 0.1211 0.6367 0.062(12) Uiso 1 1 calc R . .
C8B C 0.7569(2) 0.38609(15) 0.72126(16) 0.0489(9) Uani 1 1 d . . .
H8B H 0.7573 0.4184 0.7400 0.053(11) Uiso 1 1 calc R . .
C9S C 1.0173(6) 0.0256(4) 0.7817(4) 0.180(4) Uani 1 1 d . . .
C10B C 0.8718(2) 0.37193(13) 0.79934(14) 0.0388(8) Uani 1 1 d . . .
H10B H 0.8546 0.4082 0.8063 0.033(8) Uiso 1 1 calc R . .
C10C C 0.6733(2) 0.19634(13) 0.69721(14) 0.0396(8) Uani 1 1 d . . .
H10C H 0.6545 0.1634 0.7128 0.035(8) Uiso 1 1 calc R . .
C10S C 0.9004(7) 0.0131(3) 0.6909(4) 0.161(4) Uani 1 1 d . . .
C10D C 0.9551(2) 0.18924(12) 0.52697(13) 0.0352(7) Uani 1 1 d . . .
H10D H 0.8964 0.2052 0.5212 0.022(7) Uiso 1 1 calc R . .
C10A C 1.1460(2) 0.30640(12) 0.62324(14) 0.0356(7) Uani 1 1 d . . .
H10A H 1.1531 0.3023 0.6651 0.032(8) Uiso 1 1 calc R . .
C11C C 0.6048(2) 0.23894(14) 0.70129(15) 0.0410(8) Uani 1 1 d . . .
C11D C 0.9425(2) 0.13198(13) 0.50767(15) 0.0402(8) Uani 1 1 d . . .
C11B C 0.8727(2) 0.33934(14) 0.85366(15) 0.0432(8) Uani 1 1 d . . .
C11A C 1.1957(2) 0.35587(13) 0.61168(16) 0.0417(8) Uani 1 1 d . . .
C12A C 1.2476(2) 0.35784(15) 0.57073(18) 0.0538(10) Uani 1 1 d . . .
H12A H 1.2519 0.3284 0.5481 0.046(10) Uiso 1 1 calc R . .
C12D C 0.8918(3) 0.09984(15) 0.53526(18) 0.0535(10) Uani 1 1 d . . .
H12D H 0.8722 0.1126 0.5673 0.061(12) Uiso 1 1 calc R . .
C12C C 0.5448(2) 0.25699(17) 0.65402(17) 0.0533(10) Uani 1 1 d . . .
H12C H 0.5452 0.2432 0.6176 0.040(9) Uiso 1 1 calc R . .
C12B C 0.8051(2) 0.30516(17) 0.85851(17) 0.0544(10) Uani 1 1 d . . .
H12B H 0.7570 0.3023 0.8280 0.051(11) Uiso 1 1 calc R . .
C13A C 1.2934(3) 0.40352(18) 0.5630(2) 0.0675(12) Uani 1 1 d . . .
H13A H 1.3292 0.4045 0.5359 0.077(14) Uiso 1 1 calc R . .
C13B C 0.8072(3) 0.27507(19) 0.90756(18) 0.0639(12) Uani 1 1 d . . .
H13B H 0.7618 0.2516 0.9099 0.69(19) Uiso 1 1 calc R . .
C13C C 0.4841(3) 0.29546(18) 0.6604(2) 0.0636(12) Uani 1 1 d . . .
H13C H 0.4441 0.3078 0.6284 0.12(2) Uiso 1 1 calc R . .
C13D C 0.8697(3) 0.04899(15) 0.5162(2) 0.0602(11) Uani 1 1 d . . .
H13D H 0.8362 0.0276 0.5354 0.064(13) Uiso 1 1 calc R . .
C14D C 0.8979(3) 0.03117(16) 0.4691(2) 0.0636(12) Uani 1 1 d . . .
C14A C 1.2855(3) 0.44707(16) 0.5958(2) 0.0659(13) Uani 1 1 d . . .
C14C C 0.4834(3) 0.31485(19) 0.7135(2) 0.0676(12) Uani 1 1 d . . .
C14B C 0.8778(3) 0.28061(18) 0.95278(16) 0.0580(11) Uani 1 1 d . . .
C15C C 0.5392(3) 0.2960(2) 0.7616(2) 0.0762(14) Uani 1 1 d . . .
H15C H 0.5356 0.3087 0.7980 0.106(18) Uiso 1 1 calc R . .
C15B C 0.9436(3) 0.3156(2) 0.95020(18) 0.0720(14) Uani 1 1 d . . .
H15B H 0.9900 0.3199 0.9816 0.13(2) Uiso 1 1 calc R . .
C15A C 1.2340(3) 0.44679(17) 0.6364(2) 0.0676(12) Uani 1 1 d . . .
H15A H 1.2293 0.4769 0.6581 0.066(13) Uiso 1 1 calc R . .
C15D C 0.9496(3) 0.06075(18) 0.44129(19) 0.0700(13) Uani 1 1 d . . .
H15D H 0.9697 0.0471 0.4098 0.084(15) Uiso 1 1 calc R . .
C16D C 0.9726(3) 0.11287(16) 0.46114(18) 0.0589(11) Uani 1 1 d . . .
H16D H 1.0077 0.1338 0.4426 0.042(10) Uiso 1 1 calc R . .
C16B C 0.9410(3) 0.34459(19) 0.90062(17) 0.0630(12) Uani 1 1 d . . .
H16B H 0.9863 0.3682 0.8988 0.066(12) Uiso 1 1 calc R . .
C16C C 0.6011(3) 0.25776(18) 0.75596(18) 0.0578(11) Uani 1 1 d . . .
H16C H 0.6396 0.2449 0.7883 2.0(8) Uiso 1 1 calc R . .
C16A C 1.1883(3) 0.40068(15) 0.64519(18) 0.0542(10) Uani 1 1 d . . .
H16A H 1.1534 0.3998 0.6729 2.0(8) Uiso 1 1 calc R . .
C18D C 0.9628(2) 0.24378(14) 0.44804(15) 0.0434(8) Uani 1 1 d . . .
H18D H 0.9026 0.2371 0.4391 0.065(13) Uiso 1 1 calc R . .
C18C C 0.7915(2) 0.17774(13) 0.77235(15) 0.0410(8) Uani 1 1 d . . .
H18C H 0.7568 0.1482 0.7742 0.043(10) Uiso 1 1 calc R . .
C18B C 1.0022(2) 0.41731(14) 0.79409(15) 0.0445(9) Uani 1 1 d . . .
H18B H 0.9698 0.4468 0.8005 0.070(13) Uiso 1 1 calc R . .
C18A C 1.0228(2) 0.34125(13) 0.55725(14) 0.0387(8) Uani 1 1 d . . .
H18A H 1.0657 0.3637 0.5485 0.030(8) Uiso 1 1 calc R . .
C19C C 0.8735(2) 0.17969(14) 0.81404(15) 0.0439(8) Uani 1 1 d . . .
C19A C 0.9357(2) 0.34878(13) 0.52416(15) 0.0389(8) Uani 1 1 d . . .
C19B C 1.0936(3) 0.42513(15) 0.79254(15) 0.0481(9) Uani 1 1 d . . .
C19D C 0.9961(3) 0.27830(15) 0.40957(15) 0.0487(9) Uani 1 1 d . . .
C20A C 0.9229(3) 0.38968(15) 0.48323(17) 0.0553(10) Uani 1 1 d . . .
H20A H 0.9703 0.4111 0.4798 0.057(11) Uiso 1 1 calc R . .
C20D C 0.9339(3) 0.29869(18) 0.36206(18) 0.0641(12) Uani 1 1 d . . .
H20D H 0.8757 0.2873 0.3565 0.052(11) Uiso 1 1 calc R . .
C20C C 0.8863(3) 0.13908(18) 0.85513(19) 0.0662(12) Uani 1 1 d . . .
H20C H 0.8439 0.1127 0.8528 0.13(2) Uiso 1 1 calc R . .
C20B C 1.1236(4) 0.4781(2) 0.80060(18) 0.0731(14) Uani 1 1 d . . .
H20B H 1.0826 0.5049 0.8005 0.20(4) Uiso 1 1 calc R . .
C21C C 0.9593(3) 0.1372(2) 0.8986(2) 0.0854(16) Uani 1 1 d . . .
H21C H 0.9664 0.1098 0.9253 0.116(19) Uiso 1 1 calc R . .
C21D C 0.9565(4) 0.3341(2) 0.3247(2) 0.0768(14) Uani 1 1 d . . .
H21D H 0.9147 0.3468 0.2940 0.077(14) Uiso 1 1 calc R . .
C21A C 0.8425(3) 0.39881(18) 0.4483(2) 0.0688(13) Uani 1 1 d . . .
H21A H 0.8344 0.4270 0.4227 0.090(15) Uiso 1 1 calc R . .
C21B C 1.2105(4) 0.4907(2) 0.8085(2) 0.0850(16) Uani 1 1 d . . .
H21B H 1.2291 0.5255 0.8140 2.0(7) Uiso 1 1 calc R . .
C22A C 0.7736(3) 0.36529(18) 0.45200(19) 0.0658(12) Uani 1 1 d . . .
H22A H 0.7193 0.3702 0.4274 0.064(12) Uiso 1 1 calc R . .
C22D C 1.0441(4) 0.35096(19) 0.3334(2) 0.0774(14) Uani 1 1 d . . .
H22D H 1.0609 0.3747 0.3077 0.092(16) Uiso 1 1 calc R . .
C22B C 1.2699(4) 0.4509(3) 0.8081(2) 0.0924(19) Uani 1 1 d . . .
H22B H 1.3295 0.4592 0.8138 0.103(18) Uiso 1 1 calc R . .
C22C C 1.0214(3) 0.1756(2) 0.90242(19) 0.0727(13) Uani 1 1 d . . .
H22C H 1.0701 0.1750 0.9327 0.096(16) Uiso 1 1 calc R . .
C23B C 1.2439(3) 0.3979(2) 0.7994(2) 0.0788(15) Uani 1 1 d . . .
H23B H 1.2861 0.3717 0.8001 0.070(15) Uiso 1 1 calc R . .
C23C C 1.0130(3) 0.21584(17) 0.86145(16) 0.0547(10) Uani 1 1 d . . .
H23C H 1.0571 0.2411 0.8642 0.063(13) Uiso 1 1 calc R . .
C23A C 0.7841(2) 0.32486(15) 0.49141(16) 0.0484(9) Uani 1 1 d . . .
H23A H 0.7368 0.3027 0.4929 0.032(8) Uiso 1 1 calc R . .
C23D C 1.1048(3) 0.33311(17) 0.37879(19) 0.0653(12) Uani 1 1 d . . .
H23D H 1.1622 0.3458 0.3840 0.054(12) Uiso 1 1 calc R . .
C24B C 1.1540(3) 0.38453(18) 0.78969(17) 0.0563(11) Uani 1 1 d . . .
C24A C 0.8641(2) 0.31634(12) 0.52910(13) 0.0339(7) Uani 1 1 d . . .
C24C C 0.9401(2) 0.21881(14) 0.81686(14) 0.0396(8) Uani 1 1 d . . .
C24D C 1.0839(3) 0.29574(15) 0.41856(16) 0.0497(9) Uani 1 1 d . . .
H1 H 0.936(3) 0.3427(16) 0.6651(17) 0.057(14) 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
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 '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'
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'
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
O1D Co1 O1 80.67(9) . . ?
O1D Co1 O25A 170.89(9) . . ?
O1 Co1 O25A 91.68(10) . . ?
O1D Co1 O2 93.73(9) . . ?
O1 Co1 O2 83.49(10) . . ?
O25A Co1 O2 80.41(9) . . ?
O1D Co1 N9D 93.69(10) . . ?
O1 Co1 N9D 170.26(11) . . ?
O25A Co1 N9D 93.18(10) . . ?
O2 Co1 N9D 89.00(10) . . ?
O1D Co1 N17A 91.80(10) . . ?
O1 Co1 N17A 91.96(10) . . ?
O25A Co1 N17A 93.40(10) . . ?
O2 Co1 N17A 172.17(10) . . ?
N9D Co1 N17A 96.17(10) . . ?
O1A Co2 O25D 121.71(12) . . ?
O1A Co2 N9A 95.61(11) . . ?
O25D Co2 N9A 113.41(12) . . ?
O1A Co2 N17D 114.67(12) . . ?
O25D Co2 N17D 94.72(11) . . ?
N9A Co2 N17D 118.58(11) . . ?
O1C Co3 O2 127.86(11) . . ?
O1C Co3 O1B 139.21(11) . . ?
O2 Co3 O1B 90.04(9) . . ?
O1C Co3 N9C 94.62(12) . . ?
O2 Co3 N9C 99.10(10) . . ?
O1B Co3 N9C 93.14(10) . . ?
O1C Co3 O25A 91.69(10) . . ?
O2 Co3 O25A 70.29(8) . . ?
O1B Co3 O25A 87.63(9) . . ?
N9C Co3 O25A 169.37(9) . . ?
O1C Co3 Co4 176.16(9) . . ?
O2 Co3 Co4 48.30(6) . . ?
O1B Co3 Co4 44.22(6) . . ?
N9C Co3 Co4 86.53(8) . . ?
O25A Co3 Co4 86.64(6) . . ?
O25C Co4 O1B 174.18(9) . . ?
O25C Co4 N17C 89.25(9) . . ?
O1B Co4 N17C 94.31(10) . . ?
O25C Co4 N9B 93.77(10) . . ?
O1B Co4 N9B 88.61(10) . . ?
N17C Co4 N9B 118.18(10) . . ?
O25C Co4 O2 91.71(8) . . ?
O1B Co4 O2 84.08(8) . . ?
N17C Co4 O2 84.17(9) . . ?
N9B Co4 O2 157.01(9) . . ?
O25C Co4 O1 83.60(9) . . ?
O1B Co4 O1 91.20(9) . . ?
N17C Co4 O1 153.71(9) . . ?
N9B Co4 O1 87.60(9) . . ?
O2 Co4 O1 70.84(8) . . ?
O25C Co4 Co3 133.64(7) . . ?
O1B Co4 Co3 43.21(6) . . ?
N17C Co4 Co3 78.25(7) . . ?
N9B Co4 Co3 131.55(8) . . ?
O2 Co4 Co3 43.11(5) . . ?
O1 Co4 Co3 88.49(6) . . ?
O25C Co4 Co5 42.90(6) . . ?
O1B Co4 Co5 132.71(7) . . ?
N17C Co4 Co5 131.45(7) . . ?
N9B Co4 Co5 80.12(7) . . ?
O2 Co4 Co5 88.90(6) . . ?
O1 Co4 Co5 42.97(6) . . ?
Co3 Co4 Co5 124.91(2) . . ?
O25B Co5 O25C 139.58(12) . . ?
O25B Co5 O1 128.35(12) . . ?
O25C Co5 O1 90.31(9) . . ?
O25B Co5 N17B 93.11(11) . . ?
O25C Co5 N17B 94.35(10) . . ?
O1 Co5 N17B 95.56(10) . . ?
O25B Co5 O1D 94.08(10) . . ?
O25C Co5 O1D 88.13(9) . . ?
O1 Co5 O1D 70.34(8) . . ?
N17B Co5 O1D 165.72(10) . . ?
O25B Co5 Co4 176.12(10) . . ?
O25C Co5 Co4 44.04(6) . . ?
O1 Co5 Co4 48.81(7) . . ?
N17B Co5 Co4 84.83(8) . . ?
O1D Co5 Co4 87.24(6) . . ?
C2B O1B Co3 135.8(2) . . ?
C2B O1B Co4 131.6(2) . . ?
Co3 O1B Co4 92.56(9) . . ?
C2A O1A Co2 125.6(2) . . ?
Co1 O1 Co5 109.34(11) . . ?
Co1 O1 Co4 102.61(11) . . ?
Co5 O1 Co4 88.23(9) . . ?
C2D O1D Co1 128.6(2) . . ?
C2D O1D Co5 128.45(19) . . ?
Co1 O1D Co5 99.62(9) . . ?
C2C O1C Co3 125.0(2) . . ?
Co1 O2 Co3 109.74(10) . . ?
Co1 O2 Co4 103.06(9) . . ?
Co3 O2 Co4 88.59(8) . . ?
C24C O25C Co5 135.6(2) . . ?
C24C O25C Co4 131.0(2) . . ?
Co5 O25C Co4 93.06(9) . . ?
C24B O25B Co5 125.0(3) . . ?
C24D O25D Co2 127.0(2) . . ?
C24A O25A Co1 128.5(2) . . ?
C24A O25A Co3 129.17(19) . . ?
Co1 O25A Co3 99.56(9) . . ?
C2S N3S C5S 119.7(8) . . ?
C2S N3S C4S 119.5(6) . . ?
C5S N3S C4S 120.5(7) . . ?
C7S N8S C9S 119.5(8) . . ?
C7S N8S C10S 118.5(7) . . ?
C9S N8S C10S 122.0(7) . . ?
C8A N9A C10A 115.8(3) . . ?
C8A N9A Co2 120.8(2) . . ?
C10A N9A Co2 123.3(2) . . ?
C8D N9D C10D 117.7(3) . . ?
C8D N9D Co1 123.8(2) . . ?
C10D N9D Co1 118.43(19) . . ?
C8B N9B C10B 113.9(3) . . ?
C8B N9B Co4 123.2(2) . . ?
C10B N9B Co4 121.7(2) . . ?
C8C N9C C10C 116.3(3) . . ?
C8C N9C Co3 120.5(3) . . ?
C10C N9C Co3 122.6(2) . . ?
C18B N17B C10B 116.1(3) . . ?
C18B N17B Co5 120.8(2) . . ?
C10B N17B Co5 122.8(2) . . ?
C18D N17D C10D 116.4(3) . . ?
C18D N17D Co2 121.7(2) . . ?
C10D N17D Co2 121.8(2) . . ?
C18C N17C C10C 113.6(3) . . ?
C18C N17C Co4 123.4(2) . . ?
C10C N17C Co4 122.4(2) . . ?
C18A N17A C10A 117.4(3) . . ?
C18A N17A Co1 122.5(2) . . ?
C10A N17A Co1 120.1(2) . . ?
Cl1S C1S Cl2S 108.0(5) . . ?
O1S C2S N3S 119.8(6) . . ?
O1D C2D C3D 118.4(3) . . ?
O1D C2D C7D 122.3(3) . . ?
C3D C2D C7D 119.3(3) . . ?
O1A C2A C3A 118.9(4) . . ?
O1A C2A C7A 124.0(3) . . ?
C3A C2A C7A 117.0(4) . . ?
O1C C2C C7C 124.2(3) . . ?
O1C C2C C3C 117.8(4) . . ?
C7C C2C C3C 117.9(4) . . ?
O1B C2B C3B 120.1(3) . . ?
O1B C2B C7B 121.3(3) . . ?
C3B C2B C7B 118.6(3) . . ?
C4D C3D C2D 120.5(3) . . ?
C4C C3C C2C 121.5(5) . . ?
C4A C3A C2A 121.3(5) . . ?
C4B C3B C2B 121.4(4) . . ?
C3A C4A C5A 122.0(4) . . ?
C3C C4C C5C 121.1(5) . . ?
C3B C4B C5B 120.2(5) . . ?
C5D C4D C3D 120.6(4) . . ?
C6B C5B C4B 119.1(5) . . ?
C4C C5C C6C 119.4(5) . . ?
C6A C5A C4A 118.4(4) . . ?
C6D C5D C4D 119.5(4) . . ?
C5A C6A C7A 121.9(5) . . ?
C5D C6D C7D 121.9(3) . . ?
C5C C6C C7C 120.1(5) . . ?
C5B C6B C7B 122.1(5) . . ?
C2A C7A C6A 119.3(4) . . ?
C2A C7A C8A 124.4(3) . . ?
C6A C7A C8A 116.2(4) . . ?
O6S C7S N8S 122.5(7) . . ?
C2B C7B C6B 118.6(4) . . ?
C2B C7B C8B 125.6(3) . . ?
C6B C7B C8B 115.8(4) . . ?
C2C C7C C6C 120.0(4) . . ?
C2C C7C C8C 125.7(3) . . ?
C6C C7C C8C 114.3(4) . . ?
C6D C7D C2D 118.1(3) . . ?
C6D C7D C8D 118.2(3) . . ?
C2D C7D C8D 123.6(3) . . ?
N9D C8D C7D 127.1(3) . . ?
N9A C8A C7A 127.6(3) . . ?
N9C C8C C7C 126.2(4) . . ?
N9B C8B C7B 129.3(3) . . ?
N9B C10B N17B 107.8(2) . . ?
N9B C10B C11B 114.0(3) . . ?
N17B C10B C11B 108.7(3) . . ?
N9C C10C N17C 108.3(3) . . ?
N9C C10C C11C 113.5(3) . . ?
N17C C10C C11C 109.8(3) . . ?
N17D C10D N9D 106.0(2) . . ?
N17D C10D C11D 114.2(3) . . ?
N9D C10D C11D 115.2(3) . . ?
N9A C10A N17A 106.0(2) . . ?
N9A C10A C11A 111.9(3) . . ?
N17A C10A C11A 114.2(3) . . ?
C12C C11C C16C 119.5(4) . . ?
C12C C11C C10C 123.0(3) . . ?
C16C C11C C10C 117.4(3) . . ?
C16D C11D C12D 119.3(4) . . ?
C16D C11D C10D 122.4(3) . . ?
C12D C11D C10D 118.1(3) . . ?
C16B C11B C12B 117.7(4) . . ?
C16B C11B C10B 120.1(3) . . ?
C12B C11B C10B 122.1(3) . . ?
C12A C11A C16A 119.6(3) . . ?
C12A C11A C10A 122.9(3) . . ?
C16A C11A C10A 117.6(3) . . ?
C11A C12A C13A 120.6(4) . . ?
C11D C12D C13D 121.4(4) . . ?
C11C C12C C13C 120.5(4) . . ?
C11B C12B C13B 121.7(4) . . ?
C14A C13A C12A 119.4(4) . . ?
C14B C13B C12B 118.5(4) . . ?
C14C C13C C12C 119.3(4) . . ?
C14D C13D C12D 118.5(4) . . ?
C13D C14D C15D 122.3(4) . . ?
C13D C14D ClD 118.9(4) . . ?
C15D C14D ClD 118.9(4) . . ?
C15A C14A C13A 121.7(4) . . ?
C15A C14A ClA 119.2(4) . . ?
C13A C14A ClA 119.1(4) . . ?
C13C C14C C15C 121.6(4) . . ?
C13C C14C ClC 119.3(4) . . ?
C15C C14C ClC 119.1(4) . . ?
C15B C14B C13B 121.1(4) . . ?
C15B C14B ClB 119.4(3) . . ?
C13B C14B ClB 119.4(3) . . ?
C14C C15C C16C 119.7(4) . . ?
C14B C15B C16B 119.4(4) . . ?
C14A C15A C16A 119.5(4) . . ?
C14D C15D C16D 119.0(4) . . ?
C11D C16D C15D 119.4(4) . . ?
C11B C16B C15B 121.4(4) . . ?
C15C C16C C11C 119.2(4) . . ?
C11A C16A C15A 119.3(4) . . ?
N17D C18D C19D 127.8(3) . . ?
N17C C18C C19C 128.7(3) . . ?
N17B C18B C19B 125.1(3) . . ?
N17A C18A C19A 128.5(3) . . ?
C20C C19C C24C 118.6(3) . . ?
C20C C19C C18C 115.5(3) . . ?
C24C C19C C18C 125.9(3) . . ?
C24A C19A C20A 119.0(3) . . ?
C24A C19A C18A 123.4(3) . . ?
C20A C19A C18A 117.6(3) . . ?
C24B C19B C20B 119.7(4) . . ?
C24B C19B C18B 124.8(3) . . ?
C20B C19B C18B 115.1(4) . . ?
C24D C19D C20D 119.1(4) . . ?
C24D C19D C18D 123.9(3) . . ?
C20D C19D C18D 116.8(4) . . ?
C21A C20A C19A 121.7(4) . . ?
C21D C20D C19D 122.2(5) . . ?
C21C C20C C19C 121.8(4) . . ?
C21B C20B C19B 121.9(6) . . ?
C22C C21C C20C 119.5(4) . . ?
C20D C21D C22D 118.6(5) . . ?
C20A C21A C22A 118.6(4) . . ?
C20B C21B C22B 118.4(5) . . ?
C23A C22A C21A 121.0(4) . . ?
C23D C22D C21D 120.8(4) . . ?
C21B C22B C23B 122.2(5) . . ?
C21C C22C C23C 120.7(4) . . ?
C22B C23B C24B 119.9(5) . . ?
C24C C23C C22C 121.2(4) . . ?
C22A C23A C24A 121.3(4) . . ?
C22D C23D C24D 122.3(5) . . ?
O25B C24B C19B 124.5(3) . . ?
O25B C24B C23B 117.9(4) . . ?
C19B C24B C23B 117.7(4) . . ?
O25A C24A C23A 119.5(3) . . ?
O25A C24A C19A 122.3(3) . . ?
C23A C24A C19A 118.2(3) . . ?
O25C C24C C23C 120.7(3) . . ?
O25C C24C C19C 121.2(3) . . ?
C23C C24C C19C 118.1(3) . . ?
O25D C24D C19D 124.6(3) . . ?
O25D C24D C23D 118.4(4) . . ?
C19D C24D C23D 116.9(4) . . ?
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 O1D 1.895(2) . ?
Co1 O1 1.901(2) . ?
Co1 O25A 1.905(2) . ?
Co1 O2 1.913(2) . ?
Co1 N9D 1.944(2) . ?
Co1 N17A 1.964(3) . ?
Co2 O1A 1.894(3) . ?
Co2 O25D 1.906(3) . ?
Co2 N9A 1.998(3) . ?
Co2 N17D 2.001(3) . ?
Co3 O1C 1.904(2) . ?
Co3 O2 1.994(2) . ?
Co3 O1B 1.999(2) . ?
Co3 N9C 2.045(3) . ?
Co3 O25A 2.269(2) . ?
Co3 Co4 2.9170(7) . ?
Co4 O25C 2.036(2) . ?
Co4 O1B 2.037(2) . ?
Co4 N17C 2.116(3) . ?
Co4 N9B 2.117(3) . ?
Co4 O2 2.179(2) . ?
Co4 O1 2.202(2) . ?
Co4 Co5 2.9251(7) . ?
Co5 O25B 1.900(3) . ?
Co5 O25C 1.994(2) . ?
Co5 O1 1.995(2) . ?
Co5 N17B 2.037(3) . ?
Co5 O1D 2.255(2) . ?
ClD C14D 1.751(4) . ?
ClB C14B 1.747(4) . ?
ClA C14A 1.746(4) . ?
ClC C14C 1.756(4) . ?
Cl1S C1S 1.605(10) . ?
Cl2S C1S 1.930(12) . ?
O1B C2B 1.327(4) . ?
O1A C2A 1.330(5) . ?
O1D C2D 1.324(4) . ?
O1S C2S 1.232(7) . ?
O1C C2C 1.325(5) . ?
O6S C7S 1.238(7) . ?
O25C C24C 1.340(4) . ?
O25B C24B 1.320(5) . ?
O25D C24D 1.307(5) . ?
O25A C24A 1.323(4) . ?
N3S C2S 1.329(7) . ?
N3S C5S 1.474(9) . ?
N3S C4S 1.517(9) . ?
N8S C7S 1.338(7) . ?
N8S C9S 1.450(9) . ?
N8S C10S 1.451(10) . ?
N9A C8A 1.311(4) . ?
N9A C10A 1.476(4) . ?
N9D C8D 1.294(4) . ?
N9D C10D 1.489(4) . ?
N9B C8B 1.290(4) . ?
N9B C10B 1.476(4) . ?
N9C C8C 1.294(4) . ?
N9C C10C 1.473(4) . ?
N17B C18B 1.290(4) . ?
N17B C10B 1.477(4) . ?
N17D C18D 1.294(4) . ?
N17D C10D 1.463(4) . ?
N17C C18C 1.298(4) . ?
N17C C10C 1.484(4) . ?
N17A C18A 1.285(4) . ?
N17A C10A 1.497(4) . ?
C2D C3D 1.402(4) . ?
C2D C7D 1.410(4) . ?
C2A C3A 1.411(5) . ?
C2A C7A 1.412(5) . ?
C2C C7C 1.404(6) . ?
C2C C3C 1.410(5) . ?
C2B C3B 1.403(5) . ?
C2B C7B 1.409(5) . ?
C3D C4D 1.383(5) . ?
C3C C4C 1.372(7) . ?
C3A C4A 1.363(6) . ?
C3B C4B 1.369(6) . ?
C4A C5A 1.378(7) . ?
C4C C5C 1.378(8) . ?
C4B C5B 1.404(7) . ?
C4D C5D 1.381(6) . ?
C5B C6B 1.360(7) . ?
C5C C6C 1.397(7) . ?
C5A C6A 1.356(6) . ?
C5D C6D 1.369(5) . ?
C6A C7A 1.418(5) . ?
C6D C7D 1.408(4) . ?
C6C C7C 1.416(5) . ?
C6B C7B 1.410(5) . ?
C7A C8A 1.426(5) . ?
C7B C8B 1.438(5) . ?
C7C C8C 1.442(5) . ?
C7D C8D 1.432(4) . ?
C10B C11B 1.526(5) . ?
C10C C11C 1.530(5) . ?
C10D C11D 1.522(4) . ?
C10A C11A 1.524(5) . ?
C11C C12C 1.380(5) . ?
C11C C16C 1.391(5) . ?
C11D C16D 1.368(5) . ?
C11D C12D 1.383(5) . ?
C11B C16B 1.378(5) . ?
C11B C12B 1.382(5) . ?
C11A C12A 1.379(5) . ?
C11A C16A 1.403(5) . ?
C12A C13A 1.389(5) . ?
C12D C13D 1.385(5) . ?
C12C C13C 1.385(6) . ?
C12B C13B 1.384(6) . ?
C13A C14A 1.368(6) . ?
C13B C14B 1.374(6) . ?
C13C C14C 1.351(6) . ?
C13D C14D 1.355(6) . ?
C14D C15D 1.360(7) . ?
C14A C15A 1.368(7) . ?
C14C C15C 1.370(6) . ?
C14B C15B 1.363(6) . ?
C15C C16C 1.389(6) . ?
C15B C16B 1.378(6) . ?
C15A C16A 1.404(6) . ?
C15D C16D 1.423(6) . ?
C18D C19D 1.432(5) . ?
C18C C19C 1.443(5) . ?
C18B C19B 1.437(5) . ?
C18A C19A 1.429(5) . ?
C19C C20C 1.402(5) . ?
C19C C24C 1.423(5) . ?
C19A C24A 1.405(5) . ?
C19A C20A 1.405(5) . ?
C19B C24B 1.402(6) . ?
C19B C20B 1.421(5) . ?
C19D C24D 1.405(5) . ?
C19D C20D 1.423(5) . ?
C20A C21A 1.369(5) . ?
C20D C21D 1.353(6) . ?
C20C C21C 1.367(6) . ?
C20B C21B 1.360(7) . ?
C21C C22C 1.360(7) . ?
C21D C22D 1.398(7) . ?
C21A C22A 1.380(6) . ?
C21B C22B 1.365(8) . ?
C22A C23A 1.373(5) . ?
C22D C23D 1.355(6) . ?
C22B C23B 1.405(7) . ?
C22C C23C 1.395(6) . ?
C23B C24B 1.407(5) . ?
C23C C24C 1.383(5) . ?
C23A C24A 1.390(5) . ?
C23D C24D 1.418(5) . ?
