#------------------------------------------------------------------------------
#$Date: 2018-08-09 16:09:44 +0300 (Thu, 09 Aug 2018) $
#$Revision: 209504 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/19/7011972.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_7011972
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_moiety         '[Co5(OH)2(salNO2ben)4]I.2(CH3)2CO'
_chemical_formula_sum            'C90 H74 Co5 I N12 O20'
_chemical_formula_weight         2065.16
_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                 99.880(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.7710(10)
_cell_length_b                   25.007(2)
_cell_length_c                   23.185(2)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.0
_cell_measurement_theta_min      3.0
_cell_volume                     9008.2(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    0.0556
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12972
_diffrn_reflns_theta_full        23.28
_diffrn_reflns_theta_max         23.28
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    1.321
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4184
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.469
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1167
_refine_ls_number_reflns         12972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.264
_refine_ls_shift/su_mean         0.018
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0737P)²+1.6600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1220
_refine_ls_wR_factor_ref         0.1283
_reflns_number_gt                9829
_reflns_number_total             12972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b206221f.txt
_cod_data_source_block           '[Co5(OH)2(salNO2ben)4]I.2(CH3)2CO'
_cod_depositor_comments
;
 Updating space group information.

 Antanas Vaitkus,
 2018-08-09
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7011972
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
C201 C 0.1982(10) 0.9905(6) 0.4193(6) 0.220(7) Uani 1 1 d . . .
C203 C 0.0380(10) 0.9979(7) 0.3795(8) 0.237(8) Uani 1 1 d . . .
I1 I 0.17500(3) 0.041733(15) 0.24836(2) 0.08901(18) Uani 1 1 d . . .
Co1 Co 0.03094(3) 0.77026(2) 0.37562(2) 0.02844(14) Uani 1 1 d . . .
Co2 Co -0.13028(4) 0.74611(2) 0.49286(3) 0.04173(17) Uani 1 1 d . . .
Co3 Co 0.23059(4) 0.73830(2) 0.39762(2) 0.03566(15) Uani 1 1 d . . .
Co4 Co 0.16171(3) 0.78535(2) 0.28448(2) 0.02999(14) Uani 1 1 d . . .
Co5 Co -0.01438(4) 0.82315(2) 0.24927(2) 0.03790(16) Uani 1 1 d . . .
O25A O 0.12736(16) 0.78550(11) 0.43443(11) 0.0319(6) Uani 1 1 d . . .
O1 O 0.06303(17) 0.82578(10) 0.32655(11) 0.0326(6) Uani 1 1 d . . .
O1C O 0.2695(2) 0.70547(14) 0.47170(13) 0.0551(9) Uani 1 1 d . . .
O1B O 0.25405(17) 0.80381(11) 0.35441(11) 0.0370(7) Uani 1 1 d . . .
O25C O 0.06065(17) 0.76853(11) 0.22017(12) 0.0373(7) Uani 1 1 d . . .
O25B O -0.12730(19) 0.85110(15) 0.22871(16) 0.0632(10) Uani 1 1 d . . .
O1A O -0.1935(2) 0.68150(13) 0.48711(15) 0.0561(9) Uani 1 1 d . . .
O25D O -0.1339(2) 0.79585(14) 0.55472(15) 0.0593(9) Uani 1 1 d . . .
O1D O -0.05275(17) 0.75843(11) 0.30819(12) 0.0348(7) Uani 1 1 d . . .
O2 O 0.11639(16) 0.72961(10) 0.34543(11) 0.0301(6) Uani 1 1 d . . .
O27D O 0.1422(4) 0.45699(18) 0.5523(3) 0.1125(18) Uani 1 1 d . . .
O28D O 0.0483(4) 0.47194(17) 0.6077(2) 0.1029(16) Uani 1 1 d . . .
O27A O -0.3421(4) 1.0390(2) 0.3631(3) 0.138(3) Uani 1 1 d . . .
O28A O -0.3791(4) 1.0113(3) 0.4435(4) 0.164(3) Uani 1 1 d . . .
O27B O 0.0378(3) 0.7483(2) -0.0392(2) 0.1059(17) Uani 1 1 d . . .
O28B O 0.1620(3) 0.7173(2) -0.00846(19) 0.0922(14) Uani 1 1 d . . .
O27C O 0.5491(4) 0.8793(4) 0.2087(3) 0.203(4) Uani 1 1 d . . .
O28C O 0.6217(5) 0.8645(4) 0.2927(3) 0.232(5) Uani 1 1 d . . .
N26D N 0.0892(4) 0.4848(2) 0.5702(2) 0.0740(15) Uani 1 1 d . . .
N9A N -0.1753(2) 0.77063(14) 0.41179(15) 0.0375(8) Uani 1 1 d . . .
N17D N -0.0036(2) 0.73260(14) 0.51337(15) 0.0377(8) Uani 1 1 d . . .
N9C N 0.3036(2) 0.69118(14) 0.35324(15) 0.0384(8) Uani 1 1 d . . .
N9D N 0.0003(2) 0.70634(13) 0.41579(14) 0.0304(8) Uani 1 1 d . . .
N17A N -0.0460(2) 0.81871(13) 0.40850(14) 0.0327(8) Uani 1 1 d . . .
N17B N 0.0403(2) 0.88553(14) 0.21187(14) 0.0346(8) Uani 1 1 d . . .
N9B N 0.1862(2) 0.86006(13) 0.24786(14) 0.0336(8) Uani 1 1 d . . .
N17C N 0.2264(2) 0.71723(13) 0.25921(14) 0.0348(8) Uani 1 1 d . . .
N26A N -0.3413(4) 1.0068(2) 0.4035(4) 0.104(2) Uani 1 1 d . . .
N26B N 0.1038(3) 0.7470(2) -0.00443(19) 0.0666(13) Uani 1 1 d . . .
N26C N 0.5603(5) 0.8580(4) 0.2559(3) 0.149(3) Uani 1 1 d . . .
C102 C 0.0888(6) 0.5743(3) 0.3062(4) 0.109(3) Uani 1 1 d . . .
C202 C 0.1165(10) 0.9648(3) 0.3881(4) 0.145(5) Uani 1 1 d . . .
O204 O 0.1080(8) 0.9238(3) 0.3700(3) 0.242(6) Uani 1 1 d . . .
O104 O 0.1058(3) 0.61901(18) 0.3284(2) 0.1039(16) Uani 1 1 d . . .
C101 C 0.1350(6) 0.5265(3) 0.3384(4) 0.129(3) Uani 1 1 d . . .
C103 C 0.0298(7) 0.5653(4) 0.2497(4) 0.146(4) Uani 1 1 d . . .
C10D C 0.0416(3) 0.69784(16) 0.47740(17) 0.0334(9) Uani 1 1 d . . .
H10D H 0.1008 0.7112 0.4812 0.023(9) Uiso 1 1 calc R . .
C24D C -0.0699(3) 0.8082(2) 0.5968(2) 0.0493(12) Uani 1 1 d . . .
C2D C -0.0989(3) 0.71493(16) 0.29343(18) 0.0336(10) Uani 1 1 d . . .
C2A C -0.2596(3) 0.66982(18) 0.4465(2) 0.0465(12) Uani 1 1 d . . .
C11D C 0.0471(3) 0.64010(17) 0.49900(18) 0.0372(10) Uani 1 1 d . . .
C24C C 0.0497(3) 0.72961(19) 0.18014(18) 0.0412(11) Uani 1 1 d . . .
C2C C 0.3073(3) 0.6585(2) 0.4793(2) 0.0504(12) Uani 1 1 d . . .
C24B C -0.1482(3) 0.9012(2) 0.2123(2) 0.0535(13) Uani 1 1 d . . .
C24A C 0.1351(3) 0.82414(16) 0.47374(17) 0.0332(10) Uani 1 1 d . . .
C2B C 0.3100(3) 0.84333(18) 0.36335(19) 0.0393(10) Uani 1 1 d . . .
C3D C -0.1514(3) 0.71246(19) 0.23895(19) 0.0458(12) Uani 1 1 d . . .
H3D H -0.1546 0.7418 0.2141 0.055 Uiso 1 1 calc R . .
C3B C 0.3726(3) 0.8439(2) 0.4142(2) 0.0591(14) Uani 1 1 d . . .
H3B H 0.3736 0.8164 0.4414 0.071 Uiso 1 1 calc R . .
C3C C 0.3130(3) 0.6351(2) 0.5349(2) 0.0681(16) Uani 1 1 d . . .
H3C H 0.2935 0.6537 0.5647 0.082 Uiso 1 1 calc R . .
C23C C -0.0241(3) 0.7292(2) 0.1373(2) 0.0589(14) Uani 1 1 d . . .
H23C H -0.0649 0.7562 0.1367 0.071 Uiso 1 1 calc R . .
C12D C 0.1049(3) 0.60649(19) 0.4788(2) 0.0516(12) Uani 1 1 d . . .
H12D H 0.1342 0.6181 0.4496 0.062 Uiso 1 1 calc R . .
C3A C -0.3105(4) 0.6245(2) 0.4547(3) 0.0648(15) Uani 1 1 d . . .
H3A H -0.2968 0.6037 0.4883 0.078 Uiso 1 1 calc R . .
C23B C -0.2356(3) 0.9146(3) 0.2037(2) 0.0748(18) Uani 1 1 d . . .
H23B H -0.2763 0.8885 0.2072 0.090 Uiso 1 1 calc R . .
C23A C 0.2148(3) 0.83140(19) 0.5106(2) 0.0491(12) Uani 1 1 d . . .
H23A H 0.2606 0.8091 0.5066 0.059 Uiso 1 1 calc R . .
C23D C -0.0852(4) 0.8461(2) 0.6396(2) 0.0611(14) Uani 1 1 d . . .
H23D H -0.1393 0.8617 0.6365 0.073 Uiso 1 1 calc R . .
C22D C -0.0229(4) 0.8598(2) 0.6845(2) 0.0743(17) Uani 1 1 d . . .
H22D H -0.0348 0.8846 0.7120 0.089 Uiso 1 1 calc R . .
C22A C 0.2264(4) 0.8706(2) 0.5522(2) 0.0654(15) Uani 1 1 d . . .
H22A H 0.2798 0.8745 0.5760 0.078 Uiso 1 1 calc R . .
C4C C 0.3471(4) 0.5850(3) 0.5455(3) 0.082(2) Uani 1 1 d . . .
H4C H 0.3493 0.5699 0.5824 0.099 Uiso 1 1 calc R . .
C4B C 0.4323(4) 0.8841(3) 0.4245(3) 0.090(2) Uani 1 1 d . . .
H4B H 0.4733 0.8834 0.4585 0.108 Uiso 1 1 calc R . .
C22B C -0.2612(4) 0.9658(3) 0.1902(3) 0.084(2) Uani 1 1 d . . .
H22B H -0.3192 0.9743 0.1866 0.100 Uiso 1 1 calc R . .
C22C C -0.0372(4) 0.6893(3) 0.0957(3) 0.087(2) Uani 1 1 d . . .
H22C H -0.0860 0.6902 0.0668 0.105 Uiso 1 1 calc R . .
C4D C -0.1984(3) 0.6679(2) 0.2212(2) 0.0594(14) Uani 1 1 d . . .
H4D H -0.2317 0.6669 0.1840 0.071 Uiso 1 1 calc R . .
C4A C -0.3804(4) 0.6115(3) 0.4126(3) 0.0783(19) Uani 1 1 d . . .
H4A H -0.4134 0.5819 0.4191 0.094 Uiso 1 1 calc R . .
C13D C 0.1193(3) 0.5553(2) 0.5020(3) 0.0625(15) Uani 1 1 d . . .
H13D H 0.1583 0.5324 0.4888 0.075 Uiso 1 1 calc R . .
C5A C -0.4035(4) 0.6397(3) 0.3620(3) 0.0730(17) Uani 1 1 d . . .
H5A H -0.4509 0.6298 0.3345 0.088 Uiso 1 1 calc R . .
C5C C 0.3778(5) 0.5567(3) 0.5034(3) 0.092(2) Uani 1 1 d . . .
H5C H 0.4004 0.5226 0.5116 0.110 Uiso 1 1 calc R . .
C5B C 0.4325(5) 0.9258(3) 0.3850(3) 0.117(3) Uani 1 1 d . . .
H5B H 0.4733 0.9529 0.3922 0.140 Uiso 1 1 calc R . .
C21B C -0.2045(4) 1.0048(3) 0.1818(3) 0.081(2) Uani 1 1 d . . .
H21B H -0.2232 1.0395 0.1721 0.097 Uiso 1 1 calc R . .
C21C C 0.0209(5) 0.6482(3) 0.0963(3) 0.090(2) Uani 1 1 d . . .
H21C H 0.0103 0.6204 0.0693 0.108 Uiso 1 1 calc R . .
C21D C 0.0580(4) 0.8377(3) 0.6905(2) 0.0778(18) Uani 1 1 d . . .
H21D H 0.0998 0.8470 0.7223 0.093 Uiso 1 1 calc R . .
C14D C 0.0745(3) 0.53956(19) 0.5448(2) 0.0546(13) Uani 1 1 d . . .
C5D C -0.1970(3) 0.6239(2) 0.2579(2) 0.0642(15) Uani 1 1 d . . .
H5D H -0.2286 0.5934 0.2454 0.077 Uiso 1 1 calc R . .
C21A C 0.1596(4) 0.9048(2) 0.5595(2) 0.0705(16) Uani 1 1 d . . .
H21A H 0.1684 0.9321 0.5871 0.085 Uiso 1 1 calc R . .
C20A C 0.0806(4) 0.8975(2) 0.5253(2) 0.0586(14) Uani 1 1 d . . .
H20A H 0.0348 0.9192 0.5309 0.070 Uiso 1 1 calc R . .
C6B C 0.3714(4) 0.9262(3) 0.3351(3) 0.086(2) Uani 1 1 d . . .
H6B H 0.3711 0.9542 0.3086 0.103 Uiso 1 1 calc R . .
C20B C -0.1183(4) 0.9917(2) 0.1880(2) 0.0607(14) Uani 1 1 d . . .
H20B H -0.0789 1.0180 0.1821 0.073 Uiso 1 1 calc R . .
C20C C 0.0937(4) 0.6487(2) 0.1366(2) 0.0733(17) Uani 1 1 d . . .
H20C H 0.1339 0.6216 0.1359 0.088 Uiso 1 1 calc R . .
C6C C 0.3755(4) 0.5785(2) 0.4486(3) 0.0759(17) Uani 1 1 d . . .
H6C H 0.3974 0.5594 0.4200 0.091 Uiso 1 1 calc R . .
C6A C -0.3548(3) 0.6830(2) 0.3530(3) 0.0603(14) Uani 1 1 d . . .
H6A H -0.3695 0.7022 0.3185 0.072 Uiso 1 1 calc R . .
C15D C 0.0151(4) 0.5719(2) 0.5640(2) 0.0708(17) Uani 1 1 d . . .
H15D H -0.0160 0.5599 0.5921 0.085 Uiso 1 1 calc R . .
C20D C 0.0769(4) 0.8027(2) 0.6502(2) 0.0658(15) Uani 1 1 d . . .
H20D H 0.1323 0.7888 0.6541 0.079 Uiso 1 1 calc R . .
C6D C -0.1491(3) 0.62614(18) 0.3122(2) 0.0496(12) Uani 1 1 d . . .
H6D H -0.1501 0.5973 0.3374 0.060 Uiso 1 1 calc R . .
C7B C 0.3089(3) 0.88519(18) 0.3228(2) 0.0464(12) Uani 1 1 d . . .
C7C C 0.3395(3) 0.6302(2) 0.4360(2) 0.0531(13) Uani 1 1 d . . .
C19C C 0.1109(3) 0.68863(19) 0.17968(19) 0.0461(11) Uani 1 1 d . . .
C19B C -0.0887(3) 0.9401(2) 0.20273(19) 0.0456(12) Uani 1 1 d . . .
C19A C 0.0675(3) 0.85745(17) 0.48143(18) 0.0382(10) Uani 1 1 d . . .
C16D C 0.0023(4) 0.62247(19) 0.5411(2) 0.0604(14) Uani 1 1 d . . .
H16D H -0.0372 0.6450 0.5542 0.073 Uiso 1 1 calc R . .
C7D C -0.0978(3) 0.67084(16) 0.33148(18) 0.0341(10) Uani 1 1 d . . .
C7A C -0.2838(3) 0.69959(18) 0.3937(2) 0.0439(11) Uani 1 1 d . . .
C19D C 0.0138(3) 0.78653(19) 0.60183(19) 0.0464(11) Uani 1 1 d . . .
C8C C 0.3384(3) 0.64808(19) 0.3768(2) 0.0490(12) Uani 1 1 d . . .
H8C H 0.3657 0.6262 0.3531 0.055(14) Uiso 1 1 calc R . .
C8D C -0.0505(3) 0.67011(16) 0.39000(18) 0.0339(10) Uani 1 1 d . . .
H8D H -0.0573 0.6398 0.4120 0.041(12) Uiso 1 1 calc R . .
C18C C 0.1915(3) 0.68408(18) 0.21926(19) 0.0440(11) Uani 1 1 d . . .
H18C H 0.2228 0.6531 0.2156 0.052(14) Uiso 1 1 calc R . .
C10A C -0.1408(3) 0.81747(17) 0.38528(19) 0.0372(10) Uani 1 1 d . . .
H10A H -0.1482 0.8112 0.3430 0.020(9) Uiso 1 1 calc R . .
C18B C 0.0004(3) 0.93027(18) 0.20082(18) 0.0409(11) Uani 1 1 d . . .
H18B H 0.0324 0.9590 0.1906 0.041(12) Uiso 1 1 calc R . .
C8A C -0.2390(3) 0.74591(18) 0.3794(2) 0.0432(11) Uani 1 1 d . . .
H8A H -0.2575 0.7602 0.3423 0.030(11) Uiso 1 1 calc R . .
C18A C -0.0183(3) 0.85165(17) 0.44978(18) 0.0385(10) Uani 1 1 d . . .
H18A H -0.0592 0.8747 0.4605 0.040(12) Uiso 1 1 calc R . .
C18D C 0.0422(3) 0.75210(17) 0.56019(18) 0.0406(11) Uani 1 1 d . . .
H18D H 0.1001 0.7426 0.5675 0.043(12) Uiso 1 1 calc R . .
C8B C 0.2460(3) 0.89210(17) 0.2713(2) 0.0418(11) Uani 1 1 d . . .
H8B H 0.2486 0.9245 0.2519 0.031(11) Uiso 1 1 calc R . .
C11A C -0.1886(3) 0.86861(18) 0.3947(2) 0.0443(11) Uani 1 1 d . . .
C12A C -0.1869(4) 0.9102(2) 0.3563(2) 0.0660(15) Uani 1 1 d . . .
H12A H -0.1518 0.9076 0.3281 0.079 Uiso 1 1 calc R . .
C13A C -0.2355(5) 0.9553(2) 0.3584(3) 0.085(2) Uani 1 1 d . . .
H13A H -0.2348 0.9826 0.3313 0.102 Uiso 1 1 calc R . .
C14A C -0.2849(4) 0.9592(2) 0.4008(3) 0.0693(17) Uani 1 1 d . . .
C15A C -0.2860(4) 0.9209(2) 0.4409(4) 0.091(2) Uani 1 1 d . . .
H15A H -0.3184 0.9249 0.4705 0.109 Uiso 1 1 calc R . .
C16A C -0.2371(4) 0.8743(2) 0.4372(3) 0.0785(19) Uani 1 1 d . . .
H16A H -0.2381 0.8470 0.4643 0.094 Uiso 1 1 calc R . .
C10B C 0.1276(3) 0.88194(17) 0.19669(18) 0.0361(10) Uani 1 1 d . . .
H10B H 0.1468 0.9181 0.1890 0.048(13) Uiso 1 1 calc R . .
C11B C 0.1246(3) 0.84883(18) 0.14184(18) 0.0397(11) Uani 1 1 d . . .
C12B C 0.0542(3) 0.8519(2) 0.0976(2) 0.0574(14) Uani 1 1 d . . .
H12B H 0.0099 0.8757 0.1007 0.069 Uiso 1 1 calc R . .
C13B C 0.0491(3) 0.8195(2) 0.0481(2) 0.0650(16) Uani 1 1 d . . .
H13B H 0.0023 0.8219 0.0178 0.078 Uiso 1 1 calc R . .
C14B C 0.1132(3) 0.7846(2) 0.04501(19) 0.0508(13) Uani 1 1 d . . .
C15B C 0.1854(3) 0.7814(2) 0.0870(2) 0.0512(12) Uani 1 1 d . . .
H15B H 0.2294 0.7575 0.0833 0.061 Uiso 1 1 calc R . .
C16B C 0.1913(3) 0.81455(19) 0.13497(19) 0.0454(11) Uani 1 1 d . . .
H16B H 0.2408 0.8139 0.1633 0.054 Uiso 1 1 calc R . .
C10C C 0.3110(3) 0.69973(17) 0.29175(18) 0.0403(11) Uani 1 1 d . . .
H10C H 0.3263 0.6657 0.2753 0.039(11) Uiso 1 1 calc R . .
C11C C 0.3789(3) 0.74126(18) 0.2838(2) 0.0426(11) Uani 1 1 d . . .
C12C C 0.3790(3) 0.7619(2) 0.2275(2) 0.0520(13) Uani 1 1 d . . .
H12C H 0.3380 0.7500 0.1964 0.062 Uiso 1 1 calc R . .
C13C C 0.4383(3) 0.7991(3) 0.2174(2) 0.0703(17) Uani 1 1 d . . .
H13C H 0.4378 0.8131 0.1802 0.084 Uiso 1 1 calc R . .
C14C C 0.4991(3) 0.8152(3) 0.2647(3) 0.083(2) Uani 1 1 d . . .
C15C C 0.5028(3) 0.7942(3) 0.3192(2) 0.0765(19) Uani 1 1 d . . .
H15C H 0.5452 0.8052 0.3499 0.092 Uiso 1 1 calc R . .
C16C C 0.4430(3) 0.7566(2) 0.3283(2) 0.0551(14) Uani 1 1 d . . .
H16C H 0.4460 0.7413 0.3652 0.066 Uiso 1 1 calc R . .
H2 H 0.0993 0.6943 0.3367 0.064(16) Uiso 1 1 d R . .
H1 H 0.0790 0.8622 0.3442 0.15(3) Uiso 1 1 d R . .
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'
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 O25A 170.37(12) . . ?
O1D Co1 O2 92.87(12) . . ?
O25A Co1 O2 80.90(11) . . ?
O1D Co1 O1 80.81(11) . . ?
O25A Co1 O1 91.17(11) . . ?
O2 Co1 O1 83.88(11) . . ?
O1D Co1 N9D 94.11(12) . . ?
O25A Co1 N9D 93.15(12) . . ?
O2 Co1 N9D 89.26(12) . . ?
O1 Co1 N9D 171.22(13) . . ?
O1D Co1 N17A 91.58(13) . . ?
O25A Co1 N17A 93.98(13) . . ?
O2 Co1 N17A 173.05(13) . . ?
O1 Co1 N17A 91.57(12) . . ?
N9D Co1 N17A 95.75(13) . . ?
O1A Co2 O25D 121.79(15) . . ?
O1A Co2 N9A 95.64(14) . . ?
O25D Co2 N9A 117.24(15) . . ?
O1A Co2 N17D 111.43(14) . . ?
O25D Co2 N17D 95.11(14) . . ?
N9A Co2 N17D 117.16(14) . . ?
O1C Co3 O1B 138.56(14) . . ?
O1C Co3 O2 127.91(13) . . ?
O1B Co3 O2 90.62(11) . . ?
O1C Co3 N9C 94.78(14) . . ?
O1B Co3 N9C 92.97(13) . . ?
O2 Co3 N9C 99.16(12) . . ?
O1C Co3 O25A 91.46(12) . . ?
O1B Co3 O25A 88.21(11) . . ?
O2 Co3 O25A 70.00(10) . . ?
N9C Co3 O25A 169.12(12) . . ?
O1C Co3 Co4 176.68(11) . . ?
O1B Co3 Co4 44.39(8) . . ?
O2 Co3 Co4 48.78(7) . . ?
N9C Co3 Co4 86.25(9) . . ?
O25A Co3 Co4 87.04(7) . . ?
O25C Co4 O1B 174.11(12) . . ?
O25C Co4 N9B 93.60(12) . . ?
O1B Co4 N9B 87.96(12) . . ?
O25C Co4 N17C 89.13(12) . . ?
O1B Co4 N17C 95.16(12) . . ?
N9B Co4 N17C 118.00(13) . . ?
O25C Co4 O2 92.30(10) . . ?
O1B Co4 O2 84.18(10) . . ?
N9B Co4 O2 157.44(11) . . ?
N17C Co4 O2 83.83(11) . . ?
O25C Co4 O1 84.01(11) . . ?
O1B Co4 O1 90.37(11) . . ?
N9B Co4 O1 87.95(11) . . ?
N17C Co4 O1 153.58(12) . . ?
O2 Co4 O1 71.03(10) . . ?
O25C Co4 Co3 134.64(8) . . ?
O1B Co4 Co3 43.03(8) . . ?
N9B Co4 Co3 130.79(9) . . ?
N17C Co4 Co3 78.54(9) . . ?
O2 Co4 Co3 43.42(7) . . ?
O1 Co4 Co3 88.25(7) . . ?
O25C Co4 Co5 43.24(8) . . ?
O1B Co4 Co5 131.75(8) . . ?
N9B Co4 Co5 80.33(9) . . ?
N17C Co4 Co5 131.60(9) . . ?
O2 Co4 Co5 89.22(7) . . ?
O1 Co4 Co5 42.97(7) . . ?
Co3 Co4 Co5 125.03(3) . . ?
O25B Co5 O1 128.26(14) . . ?
O25B Co5 O25C 138.75(15) . . ?
O1 Co5 O25C 91.10(11) . . ?
O25B Co5 N17B 93.36(14) . . ?
O1 Co5 N17B 96.79(12) . . ?
O25C Co5 N17B 93.48(12) . . ?
O25B Co5 O1D 94.49(12) . . ?
O1 Co5 O1D 70.52(10) . . ?
O25C Co5 O1D 87.15(11) . . ?
N17B Co5 O1D 167.31(12) . . ?
O25B Co5 Co4 176.95(13) . . ?
O1 Co5 Co4 49.47(8) . . ?
O25C Co5 Co4 44.11(8) . . ?
N17B Co5 Co4 85.13(9) . . ?
O1D Co5 Co4 86.54(7) . . ?
C24A O25A Co1 127.7(3) . . ?
C24A O25A Co3 130.3(2) . . ?
Co1 O25A Co3 99.31(11) . . ?
Co1 O1 Co5 109.09(13) . . ?
Co1 O1 Co4 101.98(11) . . ?
Co5 O1 Co4 87.55(10) . . ?
C2C O1C Co3 125.0(3) . . ?
C2B O1B Co3 135.8(3) . . ?
C2B O1B Co4 131.5(3) . . ?
Co3 O1B Co4 92.57(11) . . ?
C24C O25C Co5 136.0(3) . . ?
C24C O25C Co4 130.7(3) . . ?
Co5 O25C Co4 92.65(12) . . ?
C24B O25B Co5 126.4(3) . . ?
C2A O1A Co2 125.8(3) . . ?
C24D O25D Co2 126.3(3) . . ?
C2D O1D Co1 128.3(3) . . ?
C2D O1D Co5 128.6(2) . . ?
Co1 O1D Co5 99.57(11) . . ?
Co1 O2 Co3 109.77(12) . . ?
Co1 O2 Co4 103.07(12) . . ?
Co3 O2 Co4 87.80(10) . . ?
O28D N26D O27D 125.1(5) . . ?
O28D N26D C14D 117.4(6) . . ?
O27D N26D C14D 117.5(6) . . ?
C8A N9A C10A 116.2(4) . . ?
C8A N9A Co2 120.9(3) . . ?
C10A N9A Co2 122.9(3) . . ?
C18D N17D C10D 116.3(4) . . ?
C18D N17D Co2 121.8(3) . . ?
C10D N17D Co2 121.8(3) . . ?
C8C N9C C10C 115.7(4) . . ?
C8C N9C Co3 120.4(3) . . ?
C10C N9C Co3 123.5(3) . . ?
C8D N9D C10D 118.9(3) . . ?
C8D N9D Co1 122.7(3) . . ?
C10D N9D Co1 118.3(2) . . ?
C18A N17A C10A 118.1(4) . . ?
C18A N17A Co1 122.3(3) . . ?
C10A N17A Co1 119.6(3) . . ?
C18B N17B C10B 116.6(4) . . ?
C18B N17B Co5 121.3(3) . . ?
C10B N17B Co5 122.1(3) . . ?
C8B N9B C10B 114.9(4) . . ?
C8B N9B Co4 123.5(3) . . ?
C10B N9B Co4 121.1(3) . . ?
C18C N17C C10C 114.2(4) . . ?
C18C N17C Co4 123.2(3) . . ?
C10C N17C Co4 122.1(3) . . ?
O28A N26A O27A 126.2(7) . . ?
O28A N26A C14A 119.3(8) . . ?
O27A N26A C14A 114.5(8) . . ?
O28B N26B O27B 123.4(5) . . ?
O28B N26B C14B 118.8(5) . . ?
O27B N26B C14B 117.8(5) . . ?
O28C N26C O27C 124.6(7) . . ?
O28C N26C C14C 118.1(7) . . ?
O27C N26C C14C 116.7(7) . . ?
O104 C102 C103 124.1(9) . . ?
O104 C102 C101 116.8(9) . . ?
C103 C102 C101 119.1(8) . . ?
O204 C202 C203 115.1(16) . . ?
O204 C202 C201 127.9(16) . . ?
C203 C202 C201 117.0(11) . . ?
N17D C10D N9D 106.6(3) . . ?
N17D C10D C11D 112.3(3) . . ?
N9D C10D C11D 116.3(3) . . ?
O25D C24D C19D 124.0(4) . . ?
O25D C24D C23D 118.2(5) . . ?
C19D C24D C23D 117.8(5) . . ?
O1D C2D C3D 119.2(4) . . ?
O1D C2D C7D 122.3(4) . . ?
C3D C2D C7D 118.4(4) . . ?
O1A C2A C3A 118.6(5) . . ?
O1A C2A C7A 124.2(4) . . ?
C3A C2A C7A 117.3(5) . . ?
C16D C11D C12D 119.8(4) . . ?
C16D C11D C10D 122.0(4) . . ?
C12D C11D C10D 118.0(4) . . ?
O25C C24C C23C 119.5(5) . . ?
O25C C24C C19C 121.9(4) . . ?
C23C C24C C19C 118.6(4) . . ?
O1C C2C C7C 124.7(4) . . ?
O1C C2C C3C 116.9(5) . . ?
C7C C2C C3C 118.4(5) . . ?
O25B C24B C19B 124.0(4) . . ?
O25B C24B C23B 117.1(5) . . ?
C19B C24B C23B 118.9(5) . . ?
O25A C24A C19A 123.1(4) . . ?
O25A C24A C23A 118.8(4) . . ?
C19A C24A C23A 118.1(4) . . ?
O1B C2B C3B 119.7(4) . . ?
O1B C2B C7B 121.5(4) . . ?
C3B C2B C7B 118.8(4) . . ?
C4D C3D C2D 121.3(4) . . ?
C4B C3B C2B 121.2(5) . . ?
C4C C3C C2C 120.6(6) . . ?
C22C C23C C24C 120.6(6) . . ?
C11D C12D C13D 120.3(5) . . ?
C4A C3A C2A 119.6(6) . . ?
C22B C23B C24B 120.3(6) . . ?
C22A C23A C24A 121.3(5) . . ?
C22D C23D C24D 121.3(5) . . ?
C23D C22D C21D 121.1(5) . . ?
C23A C22A C21A 121.0(5) . . ?
C5C C4C C3C 121.7(6) . . ?
C3B C4B C5B 121.0(5) . . ?
C21B C22B C23B 122.1(6) . . ?
C21C C22C C23C 121.0(6) . . ?
C3D C4D C5D 120.8(5) . . ?
C5A C4A C3A 123.3(5) . . ?
C14D C13D C12D 118.2(5) . . ?
C6A C5A C4A 117.9(5) . . ?
C4C C5C C6C 119.9(6) . . ?
C6B C5B C4B 118.8(6) . . ?
C22B C21B C20B 118.3(6) . . ?
C20C C21C C22C 119.0(6) . . ?
C20D C21D C22D 120.1(5) . . ?
C15D C14D C13D 122.2(4) . . ?
C15D C14D N26D 118.9(5) . . ?
C13D C14D N26D 118.9(6) . . ?
C6D C5D C4D 119.1(5) . . ?
C20A C21A C22A 118.8(5) . . ?
C21A C20A C19A 121.0(5) . . ?
C5B C6B C7B 121.7(6) . . ?
C21B C20B C19B 121.8(6) . . ?
C21C C20C C19C 122.5(6) . . ?
C5C C6C C7C 119.8(6) . . ?
C5A C6A C7A 122.7(6) . . ?
C14D C15D C16D 118.7(5) . . ?
C21D C20D C19D 121.4(6) . . ?
C5D C6D C7D 121.8(4) . . ?
C2B C7B C6B 118.5(4) . . ?
C2B C7B C8B 125.2(4) . . ?
C6B C7B C8B 116.1(4) . . ?
C2C C7C C6C 119.7(5) . . ?
C2C C7C C8C 125.6(4) . . ?
C6C C7C C8C 114.7(5) . . ?
C20C C19C C24C 118.2(5) . . ?
C20C C19C C18C 116.1(5) . . ?
C24C C19C C18C 125.7(4) . . ?
C24B C19B C20B 118.6(4) . . ?
C24B C19B C18B 125.1(4) . . ?
C20B C19B C18B 115.9(5) . . ?
C24A C19A C20A 119.7(4) . . ?
C24A C19A C18A 123.6(4) . . ?
C20A C19A C18A 116.6(4) . . ?
C11D C16D C15D 120.8(5) . . ?
C6D C7D C2D 118.5(4) . . ?
C6D C7D C8D 117.9(4) . . ?
C2D C7D C8D 123.5(4) . . ?
C6A C7A C8A 117.1(5) . . ?
C6A C7A C2A 119.2(4) . . ?
C8A C7A C2A 123.6(4) . . ?
C24D C19D C18D 125.1(4) . . ?
C24D C19D C20D 118.3(4) . . ?
C18D C19D C20D 116.5(5) . . ?
N9C C8C C7C 126.7(5) . . ?
N9D C8D C7D 127.8(4) . . ?
N17C C18C C19C 128.8(4) . . ?
N9A C10A N17A 106.5(3) . . ?
N9A C10A C11A 112.5(3) . . ?
N17A C10A C11A 114.8(3) . . ?
N17B C18B C19B 126.1(4) . . ?
N9A C8A C7A 127.9(4) . . ?
N17A C18A C19A 128.2(4) . . ?
N17D C18D C19D 127.1(4) . . ?
N9B C8B C7B 129.3(4) . . ?
C16A C11A C12A 118.0(5) . . ?
C16A C11A C10A 123.2(4) . . ?
C12A C11A C10A 118.7(4) . . ?
C13A C12A C11A 121.9(6) . . ?
C14A C13A C12A 118.6(6) . . ?
C15A C14A C13A 121.9(5) . . ?
C15A C14A N26A 117.5(7) . . ?
C13A C14A N26A 120.5(7) . . ?
C14A C15A C16A 118.6(6) . . ?
C11A C16A C15A 120.9(6) . . ?
N9B C10B N17B 108.1(3) . . ?
N9B C10B C11B 113.4(3) . . ?
N17B C10B C11B 109.7(3) . . ?
C12B C11B C16B 118.6(4) . . ?
C12B C11B C10B 120.0(4) . . ?
C16B C11B C10B 121.4(4) . . ?
C11B C12B C13B 120.3(5) . . ?
C14B C13B C12B 118.8(5) . . ?
C13B C14B C15B 122.7(5) . . ?
C13B C14B N26B 118.6(5) . . ?
C15B C14B N26B 118.6(5) . . ?
C14B C15B C16B 118.2(4) . . ?
C15B C16B C11B 121.2(4) . . ?
N9C C10C N17C 108.8(3) . . ?
N9C C10C C11C 113.0(4) . . ?
N17C C10C C11C 109.1(3) . . ?
C16C C11C C12C 118.7(4) . . ?
C16C C11C C10C 122.8(4) . . ?
C12C C11C C10C 118.4(4) . . ?
C13C C12C C11C 121.2(5) . . ?
C12C C13C C14C 117.5(5) . . ?
C15C C14C C13C 122.5(6) . . ?
C15C C14C N26C 118.8(6) . . ?
C13C C14C N26C 118.6(6) . . ?
C14C C15C C16C 119.0(5) . . ?
C11C C16C C15C 120.9(5) . . ?
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
C201 C202 1.510(16) . ?
C203 C202 1.473(17) . ?
Co1 O1D 1.888(3) . ?
Co1 O25A 1.899(3) . ?
Co1 O2 1.914(3) . ?
Co1 O1 1.917(3) . ?
Co1 N9D 1.952(3) . ?
Co1 N17A 1.959(3) . ?
Co2 O1A 1.891(3) . ?
Co2 O25D 1.907(3) . ?
Co2 N9A 1.989(4) . ?
Co2 N17D 2.002(4) . ?
Co3 O1C 1.908(3) . ?
Co3 O1B 1.988(3) . ?
Co3 O2 2.002(3) . ?
Co3 N9C 2.044(4) . ?
Co3 O25A 2.291(3) . ?
Co3 Co4 2.9098(8) . ?
Co4 O25C 2.031(3) . ?
Co4 O1B 2.038(3) . ?
Co4 N9B 2.115(3) . ?
Co4 N17C 2.119(3) . ?
Co4 O2 2.190(3) . ?
Co4 O1 2.217(3) . ?
Co4 Co5 2.9145(8) . ?
Co5 O25B 1.896(3) . ?
Co5 O1 1.989(3) . ?
Co5 O25C 1.999(3) . ?
Co5 N17B 2.046(3) . ?
Co5 O1D 2.266(3) . ?
O25A C24A 1.319(5) . ?
O1C C2C 1.315(6) . ?
O1B C2B 1.317(5) . ?
O25C C24C 1.335(5) . ?
O25B C24B 1.335(6) . ?
O1A C2A 1.312(6) . ?
O25D C24D 1.315(6) . ?
O1D C2D 1.321(5) . ?
O27D N26D 1.214(7) . ?
O28D N26D 1.212(7) . ?
O27A N26A 1.233(9) . ?
O28A N26A 1.189(10) . ?
O27B N26B 1.203(6) . ?
O28B N26B 1.197(6) . ?
O27C N26C 1.203(8) . ?
O28C N26C 1.187(8) . ?
N26D C14D 1.492(6) . ?
N9A C8A 1.303(6) . ?
N9A C10A 1.470(5) . ?
N17D C18D 1.292(5) . ?
N17D C10D 1.471(5) . ?
N9C C8C 1.288(5) . ?
N9C C10C 1.466(5) . ?
N9D C8D 1.287(5) . ?
N9D C10D 1.480(5) . ?
N17A C18A 1.281(5) . ?
N17A C10A 1.501(5) . ?
N17B C18B 1.288(5) . ?
N17B C10B 1.480(5) . ?
N9B C8B 1.285(5) . ?
N9B C10B 1.478(5) . ?
N17C C18C 1.293(5) . ?
N17C C10C 1.482(5) . ?
N26A C14A 1.495(8) . ?
N26B C14B 1.469(7) . ?
N26C C14C 1.480(9) . ?
C102 O104 1.242(8) . ?
C102 C103 1.488(13) . ?
C102 C101 1.526(12) . ?
C202 O204 1.107(8) . ?
C10D C11D 1.526(6) . ?
C24D C19D 1.412(7) . ?
C24D C23D 1.423(7) . ?
C2D C3D 1.388(6) . ?
C2D C7D 1.410(6) . ?
C2A C3A 1.420(7) . ?
C2A C7A 1.427(7) . ?
C11D C16D 1.372(6) . ?
C11D C12D 1.378(6) . ?
C24C C23C 1.396(6) . ?
C24C C19C 1.409(7) . ?
C2C C7C 1.395(7) . ?
C2C C3C 1.403(7) . ?
C24B C19B 1.394(7) . ?
C24B C23B 1.398(7) . ?
C24A C19A 1.389(6) . ?
C24A C23A 1.405(6) . ?
C2B C3B 1.401(6) . ?
C2B C7B 1.405(6) . ?
C3D C4D 1.363(7) . ?
C3B C4B 1.370(7) . ?
C3C C4C 1.369(9) . ?
C23C C22C 1.379(8) . ?
C12D C13D 1.392(7) . ?
C3A C4A 1.381(8) . ?
C23B C22B 1.362(9) . ?
C23A C22A 1.366(7) . ?
C23D C22D 1.348(8) . ?
C22D C21D 1.374(8) . ?
C22A C21A 1.389(8) . ?
C4C C5C 1.360(9) . ?
C4B C5B 1.388(9) . ?
C22B C21B 1.361(9) . ?
C22C C21C 1.377(9) . ?
C4D C5D 1.389(7) . ?
C4A C5A 1.365(9) . ?
C13D C14D 1.372(8) . ?
C5A C6A 1.362(8) . ?
C5C C6C 1.377(9) . ?
C5B C6B 1.373(9) . ?
C21B C20B 1.382(8) . ?
C21C C20C 1.350(8) . ?
C21D C20D 1.351(7) . ?
C14D C15D 1.369(8) . ?
C5D C6D 1.353(6) . ?
C21A C20A 1.369(7) . ?
C20A C19A 1.417(6) . ?
C6B C7B 1.418(7) . ?
C20B C19B 1.395(7) . ?
C20C C19C 1.406(7) . ?
C6C C7C 1.423(7) . ?
C6A C7A 1.398(7) . ?
C15D C16D 1.374(7) . ?
C20D C19D 1.424(7) . ?
C6D C7D 1.407(6) . ?
C7B C8B 1.426(6) . ?
C7C C8C 1.442(7) . ?
C19C C18C 1.439(6) . ?
C19B C18B 1.436(6) . ?
C19A C18A 1.432(6) . ?
C7D C8D 1.432(6) . ?
C7A C8A 1.425(6) . ?
C19D C18D 1.422(6) . ?
C10A C11A 1.519(6) . ?
C11A C16A 1.354(7) . ?
C11A C12A 1.371(7) . ?
C12A C13A 1.369(8) . ?
C13A C14A 1.358(9) . ?
C14A C15A 1.338(9) . ?
C15A C16A 1.408(8) . ?
C10B C11B 1.512(6) . ?
C11B C12B 1.379(6) . ?
C11B C16B 1.386(6) . ?
C12B C13B 1.396(7) . ?
C13B C14B 1.346(7) . ?
C14B C15B 1.368(7) . ?
C15B C16B 1.377(7) . ?
C10C C11C 1.526(6) . ?
C11C C16C 1.368(7) . ?
C11C C12C 1.405(6) . ?
C12C C13C 1.366(7) . ?
C13C C14C 1.387(8) . ?
C14C C15C 1.359(8) . ?
C15C C16C 1.375(8) . ?
