#------------------------------------------------------------------------------
#$Date: 2025-08-21 13:21:36 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/14/7011421.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_7011421
loop_
_publ_author_name
'Yeh, Chen-Yu'
'Chou, Chung-Hsien'
'Pan, Kun-Chih'
'Wang, Chih-Chieh'
'Lee, Gene-Hsiang'
'Su, Y. Oliver'
'Peng, Shie-Ming'
_publ_section_title
;
 Linear pentacobalt complexes: synthesis, structures, and physical
 properties of neutral and one-electron oxidation compounds
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2670
_journal_paper_doi               10.1039/b111462j
_journal_year                    2002
_chemical_formula_sum            'C63 H44 Co5 F9 N20 O9 S3'
_chemical_formula_weight         1787.01
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 99.7585(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.8809(2)
_cell_length_b                   17.2756(2)
_cell_length_c                   13.9058(2)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.36
_cell_volume                     3286.37(8)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0544
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            48312
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.36
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.433
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1796
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.033
_refine_diff_density_min         -1.025
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     994
_refine_ls_number_reflns         13837
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0538
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0738P)²+5.6658P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1476
_reflns_number_gt                11426
_reflns_number_total             13837
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b111462j.txt
_cod_data_source_block           '[Co5(tpda)4(SO3CF3)2](SO3CF3)'
_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_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P2(1)
_cod_database_code               7011421
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
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
Co1 Co 0.78874(6) 0.35270(4) 0.00835(6) 0.02677(18) Uani 1 1 d . A .
Co2 Co 0.76531(6) 0.43505(5) 0.13059(6) 0.02482(18) Uani 1 1 d . A .
Co3 Co 0.74404(6) 0.51674(6) 0.25156(7) 0.02334(15) Uani 1 1 d . A .
Co4 Co 0.72209(6) 0.59805(5) 0.37157(6) 0.02438(17) Uani 1 1 d . A .
Co5 Co 0.70303(6) 0.68119(4) 0.49519(6) 0.02517(18) Uani 1 1 d . A .
S1 S 0.83256(18) 0.20832(16) -0.16240(18) 0.0263(5) Uani 0.60 1 d PD A 1
S1' S 0.8600(3) 0.2533(2) -0.1912(3) 0.0405(9) Uani 0.40 1 d PD A 2
S2 S 0.66807(12) 0.82885(11) 0.66932(12) 0.0353(4) Uani 1 1 d . . .
O1 O 0.8068(3) 0.2775(3) -0.1137(3) 0.0330(10) Uani 1 1 d . . .
O2 O 0.9382(4) 0.2067(4) -0.1671(4) 0.0519(14) Uani 1 1 d . . .
O3 O 0.7875(6) 0.1357(4) -0.1376(7) 0.041(2) Uani 0.60 1 d P A 1
O3' O 0.8590(10) 0.3114(8) -0.2657(9) 0.048(3) Uiso 0.40 1 d P A 2
O4 O 0.6926(3) 0.7599(3) 0.6186(3) 0.0328(10) Uani 1 1 d . . .
O5 O 0.5656(3) 0.8356(3) 0.6752(4) 0.0452(12) Uani 1 1 d . . .
O6 O 0.7152(4) 0.8978(3) 0.6441(4) 0.0462(13) Uani 1 1 d . . .
F1 F 0.6780(4) 0.2269(4) -0.2887(4) 0.0737(16) Uani 1 1 d D A .
F2 F 0.7926(5) 0.1655(4) -0.3445(4) 0.0814(18) Uani 1 1 d D A .
F3 F 0.8011(7) 0.2804(5) -0.3215(6) 0.069(3) Uani 0.60 1 d PD A 1
F3' F 0.7608(10) 0.1408(6) -0.2100(8) 0.152(9) Uiso 0.40 1 d PD A 2
F4 F 0.6941(4) 0.7414(3) 0.8253(3) 0.0578(12) Uani 1 1 d . . .
F5 F 0.8224(3) 0.8025(3) 0.8019(3) 0.0594(13) Uani 1 1 d . . .
F6 F 0.7079(4) 0.8653(4) 0.8542(4) 0.0804(18) Uani 1 1 d . . .
N1 N 0.8673(4) 0.2903(3) 0.1106(4) 0.0298(11) Uani 1 1 d . . .
N2 N 0.8812(4) 0.4010(3) 0.2052(4) 0.0317(11) Uani 1 1 d . . .
N3 N 0.8806(4) 0.5090(3) 0.3042(4) 0.0270(10) Uani 1 1 d . . .
N4 N 0.8573(4) 0.6157(3) 0.3947(3) 0.0299(10) Uani 1 1 d . . .
N5 N 0.8252(3) 0.7302(3) 0.4714(4) 0.0272(11) Uani 1 1 d . . .
N6 N 0.7049(4) 0.4250(3) -0.0787(4) 0.0318(11) Uani 1 1 d . . .
N7 N 0.6445(4) 0.4696(3) 0.0579(3) 0.0303(10) Uani 1 1 d . . .
N8 N 0.6077(3) 0.5240(3) 0.1986(3) 0.0251(10) Uani 1 1 d . . .
N9 N 0.5850(3) 0.5770(3) 0.3452(3) 0.0274(10) Uani 1 1 d . . .
N10 N 0.5798(4) 0.6267(3) 0.4995(4) 0.0298(11) Uani 1 1 d . . .
N11 N 0.6714(4) 0.2972(3) 0.0338(4) 0.0299(11) Uani 1 1 d . . .
N12 N 0.6948(4) 0.3574(3) 0.1866(4) 0.0331(11) Uani 1 1 d . . .
N13 N 0.7173(4) 0.4295(3) 0.3288(4) 0.0266(11) Uani 1 1 d . . .
N14 N 0.7387(4) 0.5119(3) 0.4590(4) 0.0323(11) Uani 1 1 d . . .
N15 N 0.7742(4) 0.6037(3) 0.5836(3) 0.0299(11) Uani 1 1 d . . .
N16 N 0.9032(4) 0.4162(3) -0.0024(4) 0.0320(12) Uani 1 1 d . . .
N17 N 0.8332(4) 0.5135(3) 0.0774(3) 0.0302(10) Uani 1 1 d . . .
N18 N 0.7717(4) 0.6037(3) 0.1743(4) 0.0266(10) Uani 1 1 d . . .
N19 N 0.7042(4) 0.6801(3) 0.2813(3) 0.0307(10) Uani 1 1 d . . .
N20 N 0.6324(3) 0.7472(3) 0.3940(3) 0.0258(10) Uani 1 1 d . . .
C1 C 0.8773(5) 0.2135(4) 0.1014(5) 0.0402(15) Uani 1 1 d . A .
H1A H 0.8512 0.1903 0.0406 0.048 Uiso 1 1 calc R . .
C2 C 0.9227(6) 0.1672(4) 0.1739(6) 0.052(2) Uani 1 1 d . . .
H2A H 0.9300 0.1134 0.1630 0.063 Uiso 1 1 calc R A .
C3 C 0.9583(6) 0.1995(4) 0.2640(6) 0.0455(17) Uani 1 1 d . A .
H3A H 0.9867 0.1678 0.3172 0.055 Uiso 1 1 calc R . .
C4 C 0.9515(5) 0.2787(4) 0.2749(5) 0.0414(15) Uani 1 1 d . . .
H4A H 0.9795 0.3022 0.3348 0.050 Uiso 1 1 calc R A .
C5 C 0.9037(5) 0.3247(4) 0.1981(5) 0.0347(13) Uani 1 1 d . A .
C6 C 0.9346(4) 0.4506(4) 0.2728(4) 0.0311(12) Uani 1 1 d . A .
C7 C 1.0344(5) 0.4473(4) 0.3046(5) 0.0386(15) Uani 1 1 d . . .
H7A H 1.0728 0.4085 0.2808 0.046 Uiso 1 1 calc R A .
C8 C 1.0784(5) 0.5030(4) 0.3734(5) 0.0376(15) Uani 1 1 d . A .
H8A H 1.1471 0.5028 0.3951 0.045 Uiso 1 1 calc R . .
C9 C 1.0209(4) 0.5567(4) 0.4078(5) 0.0369(15) Uani 1 1 d . . .
H9A H 1.0486 0.5909 0.4585 0.044 Uiso 1 1 calc R A .
C10 C 0.9218(4) 0.5616(4) 0.3690(5) 0.0328(13) Uani 1 1 d . A .
C11 C 0.8849(4) 0.6909(4) 0.4222(4) 0.0315(12) Uani 1 1 d . A .
C12 C 0.9636(5) 0.7289(4) 0.3883(6) 0.0439(17) Uani 1 1 d . . .
H12A H 1.0038 0.7020 0.3505 0.053 Uiso 1 1 calc R A .
C13 C 0.9799(5) 0.8051(5) 0.4116(6) 0.0448(17) Uani 1 1 d . A .
H13A H 1.0320 0.8316 0.3896 0.054 Uiso 1 1 calc R . .
C14 C 0.9220(5) 0.8440(4) 0.4665(5) 0.0441(16) Uani 1 1 d . . .
H14A H 0.9346 0.8965 0.4845 0.053 Uiso 1 1 calc R A .
C15 C 0.8453(5) 0.8045(4) 0.4946(5) 0.0411(15) Uani 1 1 d . A .
H15A H 0.8046 0.8311 0.5321 0.049 Uiso 1 1 calc R . .
C16 C 0.7099(5) 0.4302(4) -0.1738(5) 0.0351(14) Uani 1 1 d . A .
H16A H 0.7518 0.3956 -0.2002 0.042 Uiso 1 1 calc R . .
C17 C 0.6569(5) 0.4835(4) -0.2353(5) 0.0385(15) Uani 1 1 d . . .
H17A H 0.6625 0.4855 -0.3024 0.046 Uiso 1 1 calc R A .
C18 C 0.5965(5) 0.5331(4) -0.1980(5) 0.0415(16) Uani 1 1 d . A .
H18A H 0.5618 0.5717 -0.2386 0.050 Uiso 1 1 calc R . .
C19 C 0.5857(5) 0.5275(4) -0.1024(5) 0.0364(13) Uani 1 1 d . . .
H19A H 0.5413 0.5604 -0.0769 0.044 Uiso 1 1 calc R A .
C20 C 0.6406(4) 0.4729(3) -0.0425(4) 0.0309(12) Uani 1 1 d . A .
C21 C 0.5728(4) 0.4966(4) 0.1051(4) 0.0318(13) Uani 1 1 d . A .
C22 C 0.4736(5) 0.4976(4) 0.0680(5) 0.0382(15) Uani 1 1 d . . .
H22A H 0.4494 0.4758 0.0058 0.046 Uiso 1 1 calc R A .
C23 C 0.4102(4) 0.5312(4) 0.1236(5) 0.0329(14) Uani 1 1 d . A .
H23A H 0.3425 0.5342 0.0977 0.040 Uiso 1 1 calc R . .
C24 C 0.4430(5) 0.5595(4) 0.2135(5) 0.0374(15) Uani 1 1 d . . .
H24A H 0.3992 0.5845 0.2490 0.045 Uiso 1 1 calc R A .
C25 C 0.5414(4) 0.5518(4) 0.2544(5) 0.0321(12) Uani 1 1 d . A .
C26 C 0.5358(4) 0.5805(3) 0.4230(4) 0.0295(12) Uani 1 1 d . A .
C27 C 0.4526(5) 0.5366(4) 0.4314(5) 0.0400(15) Uani 1 1 d . . .
H27A H 0.4271 0.5007 0.3818 0.048 Uiso 1 1 calc R A .
C28 C 0.4085(5) 0.5456(5) 0.5109(5) 0.0415(17) Uani 1 1 d . A .
H28A H 0.3527 0.5156 0.5174 0.050 Uiso 1 1 calc R . .
C29 C 0.4449(5) 0.5983(5) 0.5820(5) 0.0432(16) Uani 1 1 d . . .
H29A H 0.4122 0.6080 0.6355 0.052 Uiso 1 1 calc R A .
C30 C 0.5304(5) 0.6370(4) 0.5734(5) 0.0361(15) Uani 1 1 d . A .
H30A H 0.5556 0.6729 0.6230 0.043 Uiso 1 1 calc R . .
C31 C 0.6195(5) 0.2500(4) -0.0311(5) 0.0392(15) Uani 1 1 d . A .
H31A H 0.6418 0.2422 -0.0913 0.047 Uiso 1 1 calc R . .
C32 C 0.5370(5) 0.2122(4) -0.0174(6) 0.0445(16) Uani 1 1 d . . .
H32A H 0.5051 0.1769 -0.0647 0.053 Uiso 1 1 calc R A .
C33 C 0.5006(5) 0.2270(4) 0.0682(6) 0.0446(17) Uani 1 1 d . A .
H33A H 0.4404 0.2047 0.0778 0.053 Uiso 1 1 calc R . .
C34 C 0.5511(5) 0.2731(5) 0.1376(6) 0.0476(18) Uani 1 1 d . . .
H34A H 0.5272 0.2823 0.1966 0.057 Uiso 1 1 calc R A .
C35 C 0.6386(5) 0.3073(4) 0.1222(5) 0.0357(13) Uani 1 1 d . A .
C36 C 0.6929(5) 0.3594(4) 0.2844(5) 0.0349(13) Uani 1 1 d . A .
C37 C 0.6806(6) 0.2941(4) 0.3430(5) 0.0446(17) Uani 1 1 d . . .
H37A H 0.6739 0.2437 0.3155 0.053 Uiso 1 1 calc R A .
C38 C 0.6784(5) 0.3052(4) 0.4386(5) 0.0397(16) Uani 1 1 d . A .
H38A H 0.6664 0.2621 0.4773 0.048 Uiso 1 1 calc R . .
C39 C 0.6927(6) 0.3754(4) 0.4813(5) 0.0416(17) Uani 1 1 d . . .
H39A H 0.6868 0.3823 0.5478 0.050 Uiso 1 1 calc R A .
C40 C 0.7166(5) 0.4384(4) 0.4245(5) 0.0329(13) Uani 1 1 d . A .
C41 C 0.7842(4) 0.5286(4) 0.5520(4) 0.0314(12) Uani 1 1 d . A .
C42 C 0.8442(5) 0.4752(4) 0.6132(5) 0.0390(14) Uani 1 1 d . . .
H42A H 0.8540 0.4244 0.5906 0.047 Uiso 1 1 calc R A .
C43 C 0.8884(6) 0.4979(5) 0.7060(5) 0.0454(18) Uani 1 1 d . A .
H43A H 0.9321 0.4639 0.7457 0.055 Uiso 1 1 calc R . .
C44 C 0.8686(5) 0.5697(4) 0.7398(5) 0.0367(15) Uani 1 1 d . . .
H44A H 0.8918 0.5840 0.8056 0.044 Uiso 1 1 calc R A .
C45 C 0.8142(5) 0.6204(5) 0.6764(5) 0.0377(15) Uani 1 1 d . A .
H45A H 0.8041 0.6709 0.6998 0.045 Uiso 1 1 calc R . .
C46 C 0.9782(5) 0.3884(5) -0.0445(6) 0.0439(17) Uani 1 1 d . A .
H46A H 0.9712 0.3386 -0.0738 0.053 Uiso 1 1 calc R . .
C47 C 1.0625(5) 0.4283(5) -0.0469(6) 0.0438(17) Uani 1 1 d . . .
H47A H 1.1129 0.4066 -0.0768 0.053 Uiso 1 1 calc R A .
C48 C 1.0729(5) 0.5013(4) -0.0044(5) 0.0397(16) Uani 1 1 d . A .
H48A H 1.1321 0.5294 -0.0023 0.048 Uiso 1 1 calc R . .
C49 C 0.9965(4) 0.5330(4) 0.0348(5) 0.0361(13) Uani 1 1 d . . .
H49A H 1.0023 0.5834 0.0628 0.043 Uiso 1 1 calc R A .
C50 C 0.9107(4) 0.4902(4) 0.0329(4) 0.0307(12) Uani 1 1 d . A .
C51 C 0.8145(4) 0.5911(4) 0.0942(4) 0.0293(12) Uani 1 1 d . A .
C52 C 0.8312(5) 0.6529(4) 0.0347(5) 0.0353(15) Uani 1 1 d . . .
H52A H 0.8535 0.6438 -0.0252 0.042 Uiso 1 1 calc R A .
C53 C 0.8150(5) 0.7277(4) 0.0639(5) 0.0335(14) Uani 1 1 d . A .
H53A H 0.8324 0.7705 0.0275 0.040 Uiso 1 1 calc R . .
C54 C 0.7734(5) 0.7398(4) 0.1464(5) 0.0380(15) Uani 1 1 d . . .
H54A H 0.7621 0.7911 0.1665 0.046 Uiso 1 1 calc R A .
C55 C 0.7484(5) 0.6778(4) 0.1992(4) 0.0333(13) Uani 1 1 d . A .
C56 C 0.6449(4) 0.7413(3) 0.3001(4) 0.0283(11) Uani 1 1 d . A .
C57 C 0.5939(5) 0.7921(4) 0.2283(5) 0.0413(15) Uani 1 1 d . . .
H57A H 0.6031 0.7883 0.1623 0.050 Uiso 1 1 calc R A .
C58 C 0.5326(5) 0.8455(5) 0.2544(5) 0.0440(17) Uani 1 1 d . A .
H58A H 0.4978 0.8788 0.2063 0.053 Uiso 1 1 calc R . .
C59 C 0.5197(5) 0.8525(5) 0.3511(5) 0.0468(17) Uani 1 1 d . . .
H59A H 0.4783 0.8914 0.3701 0.056 Uiso 1 1 calc R A .
C60 C 0.5681(5) 0.8020(4) 0.4177(5) 0.0415(15) Uani 1 1 d . A .
H60A H 0.5570 0.8047 0.4832 0.050 Uiso 1 1 calc R . .
C61 C 0.7697(5) 0.2129(5) -0.2802(4) 0.098(5) Uani 1 1 d D . .
C62 C 0.7264(5) 0.8091(4) 0.7952(5) 0.0407(15) Uani 1 1 d . . .
C63 C 0.2123(4) 0.4954(5) -0.2850(5) 0.061(2) Uani 1 1 d D . .
F7 F 0.2486(5) 0.4675(5) -0.3568(5) 0.117(3) Uani 1 1 d D B .
O7 O 0.2483(5) 0.5539(5) -0.1102(5) 0.087(2) Uani 1 1 d D . .
S3 S 0.2980(3) 0.5139(3) -0.1714(3) 0.0558(8) Uiso 0.60 1 d PD B 1
O8 O 0.3763(9) 0.5503(9) -0.2091(10) 0.095(4) Uiso 0.60 1 d PD B 1
O9 O 0.3034(14) 0.4381(7) -0.1387(14) 0.145(7) Uiso 0.60 1 d PD B 1
F8 F 0.1185(6) 0.5146(7) -0.2969(8) 0.083(3) Uiso 0.60 1 d PD B 1
F9 F 0.2001(19) 0.4193(8) -0.2610(16) 0.181(8) Uiso 0.60 1 d PD B 1
S3' S 0.2943(4) 0.5475(4) -0.1937(4) 0.0555(13) Uiso 0.40 1 d PD B 2
O8' O 0.2960(16) 0.6164(9) -0.2454(14) 0.096(6) Uiso 0.40 1 d PD B 2
O9' O 0.3776(9) 0.4963(9) -0.1839(12) 0.065(4) Uiso 0.40 1 d PD B 2
F8' F 0.1899(12) 0.5623(8) -0.3346(12) 0.096(5) Uiso 0.40 1 d PD B 2
F9' F 0.1414(13) 0.4482(11) -0.2643(14) 0.103(5) Uiso 0.40 1 d PD B 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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
N16 Co1 N1 90.3(2) . . ?
N16 Co1 N11 172.6(2) . . ?
N1 Co1 N11 88.7(2) . . ?
N16 Co1 N6 90.0(2) . . ?
N1 Co1 N6 171.5(2) . . ?
N11 Co1 N6 89.9(2) . . ?
N16 Co1 O1 94.18(19) . . ?
N1 Co1 O1 96.5(2) . . ?
N11 Co1 O1 93.26(19) . . ?
N6 Co1 O1 91.9(2) . . ?
N16 Co1 Co2 85.83(15) . . ?
N1 Co1 Co2 86.26(15) . . ?
N11 Co1 Co2 86.75(16) . . ?
N6 Co1 Co2 85.32(16) . . ?
O1 Co1 Co2 177.25(14) . . ?
N2 Co2 N17 90.2(2) . . ?
N2 Co2 N7 178.1(2) . . ?
N17 Co2 N7 91.2(2) . . ?
N2 Co2 N12 90.3(2) . . ?
N17 Co2 N12 178.4(2) . . ?
N7 Co2 N12 88.3(2) . . ?
N2 Co2 Co3 89.53(16) . . ?
N17 Co2 Co3 88.84(15) . . ?
N7 Co2 Co3 89.14(15) . . ?
N12 Co2 Co3 89.66(16) . . ?
N2 Co2 Co1 89.97(16) . . ?
N17 Co2 Co1 90.70(15) . . ?
N7 Co2 Co1 91.37(15) . . ?
N12 Co2 Co1 90.80(16) . . ?
Co3 Co2 Co1 179.33(5) . . ?
N8 Co3 N3 179.7(3) . . ?
N8 Co3 N18 90.7(2) . . ?
N3 Co3 N18 89.4(2) . . ?
N8 Co3 N13 89.7(2) . . ?
N3 Co3 N13 90.2(2) . . ?
N18 Co3 N13 179.6(2) . . ?
N8 Co3 Co4 89.71(15) . . ?
N3 Co3 Co4 90.56(16) . . ?
N18 Co3 Co4 89.54(15) . . ?
N13 Co3 Co4 90.68(16) . . ?
N8 Co3 Co2 90.01(15) . . ?
N3 Co3 Co2 89.72(16) . . ?
N18 Co3 Co2 90.46(16) . . ?
N13 Co3 Co2 89.32(16) . . ?
Co4 Co3 Co2 179.71(6) . . ?
N4 Co4 N19 90.4(2) . . ?
N4 Co4 N14 90.5(2) . . ?
N19 Co4 N14 177.7(2) . . ?
N4 Co4 N9 178.0(2) . . ?
N19 Co4 N9 90.0(2) . . ?
N14 Co4 N9 89.0(2) . . ?
N4 Co4 Co3 88.34(15) . . ?
N19 Co4 Co3 89.69(15) . . ?
N14 Co4 Co3 88.20(16) . . ?
N9 Co4 Co3 89.71(15) . . ?
N4 Co4 Co5 90.52(15) . . ?
N19 Co4 Co5 90.54(15) . . ?
N14 Co4 Co5 91.59(16) . . ?
N9 Co4 Co5 91.43(14) . . ?
Co3 Co4 Co5 178.84(5) . . ?
N20 Co5 N10 88.2(2) . . ?
N20 Co5 N15 172.2(2) . . ?
N10 Co5 N15 90.2(2) . . ?
N20 Co5 N5 88.3(2) . . ?
N10 Co5 N5 171.7(2) . . ?
N15 Co5 N5 92.4(2) . . ?
N20 Co5 O4 96.29(19) . . ?
N10 Co5 O4 95.7(2) . . ?
N15 Co5 O4 91.47(19) . . ?
N5 Co5 O4 92.17(19) . . ?
N20 Co5 Co4 86.14(15) . . ?
N10 Co5 Co4 86.22(16) . . ?
N15 Co5 Co4 86.13(15) . . ?
N5 Co5 Co4 86.04(15) . . ?
O4 Co5 Co4 176.95(13) . . ?
O1 S1 O3 116.5(4) . . ?
O1 S1 O2 111.2(3) . . ?
O3 S1 O2 117.3(4) . . ?
O1 S1 C61 106.4(4) . . ?
O3 S1 C61 95.4(5) . . ?
O2 S1 C61 107.8(4) . . ?
O2 S1' O3' 120.3(6) . . ?
O2 S1' O1 118.1(4) . . ?
O3' S1' O1 112.7(6) . . ?
O2 S1' C61 112.7(5) . . ?
O3' S1' C61 81.4(6) . . ?
O1 S1' C61 104.1(4) . . ?
O6 S2 O5 116.2(3) . . ?
O6 S2 O4 114.1(3) . . ?
O5 S2 O4 114.1(3) . . ?
O6 S2 C62 104.1(3) . . ?
O5 S2 C62 103.9(3) . . ?
O4 S2 C62 102.1(3) . . ?
S1 O1 S1' 39.3(2) . . ?
S1 O1 Co1 157.5(3) . . ?
S1' O1 Co1 151.4(3) . . ?
S1' O2 S1 40.3(2) . . ?
S2 O4 Co5 158.6(3) . . ?
C1 N1 C5 118.9(6) . . ?
C1 N1 Co1 121.9(5) . . ?
C5 N1 Co1 118.7(4) . . ?
C5 N2 C6 122.9(5) . . ?
C5 N2 Co2 117.0(4) . . ?
C6 N2 Co2 119.7(4) . . ?
C10 N3 C6 121.3(5) . . ?
C10 N3 Co3 119.4(4) . . ?
C6 N3 Co3 119.2(4) . . ?
C10 N4 C11 122.8(5) . . ?
C10 N4 Co4 121.3(4) . . ?
C11 N4 Co4 114.9(4) . . ?
C15 N5 C11 119.0(6) . . ?
C15 N5 Co5 121.3(4) . . ?
C11 N5 Co5 119.4(4) . . ?
C16 N6 C20 117.8(6) . . ?
C16 N6 Co1 121.6(5) . . ?
C20 N6 Co1 120.6(4) . . ?
C21 N7 C20 124.2(5) . . ?
C21 N7 Co2 120.1(4) . . ?
C20 N7 Co2 115.4(4) . . ?
C25 N8 C21 118.8(5) . . ?
C25 N8 Co3 121.0(4) . . ?
C21 N8 Co3 120.1(4) . . ?
C26 N9 C25 122.4(5) . . ?
C26 N9 Co4 116.9(4) . . ?
C25 N9 Co4 120.4(4) . . ?
C30 N10 C26 116.6(5) . . ?
C30 N10 Co5 121.5(4) . . ?
C26 N10 Co5 121.8(4) . . ?
C31 N11 C35 117.0(5) . . ?
C31 N11 Co1 122.9(4) . . ?
C35 N11 Co1 120.1(4) . . ?
C36 N12 C35 123.7(5) . . ?
C36 N12 Co2 119.2(4) . . ?
C35 N12 Co2 116.6(4) . . ?
C40 N13 C36 120.3(5) . . ?
C40 N13 Co3 119.9(4) . . ?
C36 N13 Co3 119.7(4) . . ?
C41 N14 C40 124.3(5) . . ?
C41 N14 Co4 115.1(4) . . ?
C40 N14 Co4 120.2(4) . . ?
C45 N15 C41 117.1(6) . . ?
C45 N15 Co5 122.4(5) . . ?
C41 N15 Co5 120.5(4) . . ?
C50 N16 C46 117.8(6) . . ?
C50 N16 Co1 120.7(4) . . ?
C46 N16 Co1 121.5(5) . . ?
C50 N17 C51 122.4(5) . . ?
C50 N17 Co2 116.4(4) . . ?
C51 N17 Co2 120.6(4) . . ?
C51 N18 C55 120.3(5) . . ?
C51 N18 Co3 119.2(4) . . ?
C55 N18 Co3 120.5(4) . . ?
C55 N19 C56 122.4(5) . . ?
C55 N19 Co4 120.1(4) . . ?
C56 N19 Co4 117.5(4) . . ?
C56 N20 C60 118.5(5) . . ?
C56 N20 Co5 121.6(4) . . ?
C60 N20 Co5 119.9(4) . . ?
N1 C1 C2 123.7(7) . . ?
C1 C2 C3 119.1(7) . . ?
C4 C3 C2 118.5(7) . . ?
C3 C4 C5 120.7(7) . . ?
N2 C5 N1 115.4(5) . . ?
N2 C5 C4 125.3(6) . . ?
N1 C5 C4 119.0(6) . . ?
N3 C6 C7 120.0(6) . . ?
N3 C6 N2 114.3(5) . . ?
C7 C6 N2 125.6(6) . . ?
C6 C7 C8 118.8(6) . . ?
C9 C8 C7 119.1(6) . . ?
C8 C9 C10 120.3(6) . . ?
N3 C10 N4 114.3(5) . . ?
N3 C10 C9 120.0(6) . . ?
N4 C10 C9 125.6(6) . . ?
N5 C11 N4 116.5(5) . . ?
N5 C11 C12 120.7(6) . . ?
N4 C11 C12 122.2(6) . . ?
C13 C12 C11 118.2(6) . . ?
C12 C13 C14 121.0(6) . . ?
C13 C14 C15 118.0(6) . . ?
N5 C15 C14 123.1(6) . . ?
N6 C16 C17 123.0(6) . . ?
C18 C17 C16 118.8(6) . . ?
C17 C18 C19 120.2(7) . . ?
C18 C19 C20 119.3(6) . . ?
N6 C20 N7 115.2(5) . . ?
N6 C20 C19 120.8(6) . . ?
N7 C20 C19 123.5(6) . . ?
N7 C21 C22 125.7(6) . . ?
N7 C21 N8 113.5(5) . . ?
C22 C21 N8 120.7(5) . . ?
C21 C22 C23 118.6(6) . . ?
C24 C23 C22 121.4(6) . . ?
C23 C24 C25 119.8(6) . . ?
N9 C25 N8 113.1(5) . . ?
N9 C25 C24 126.4(6) . . ?
N8 C25 C24 120.2(6) . . ?
N9 C26 N10 114.6(5) . . ?
N9 C26 C27 124.6(6) . . ?
N10 C26 C27 120.6(5) . . ?
C28 C27 C26 119.7(6) . . ?
C27 C28 C29 119.9(6) . . ?
C28 C29 C30 118.2(6) . . ?
N10 C30 C29 124.1(6) . . ?
N11 C31 C32 124.7(6) . . ?
C31 C32 C33 118.0(6) . . ?
C34 C33 C32 119.9(6) . . ?
C33 C34 C35 119.9(6) . . ?
N12 C35 N11 114.5(5) . . ?
N12 C35 C34 125.0(6) . . ?
N11 C35 C34 120.3(6) . . ?
N12 C36 N13 115.1(5) . . ?
N12 C36 C37 125.3(6) . . ?
N13 C36 C37 119.1(6) . . ?
C38 C37 C36 118.6(6) . . ?
C37 C38 C39 122.3(6) . . ?
C38 C39 C40 118.5(6) . . ?
N13 C40 N14 114.4(5) . . ?
N13 C40 C39 120.4(6) . . ?
N14 C40 C39 125.2(6) . . ?
N14 C41 N15 116.1(5) . . ?
N14 C41 C42 123.9(6) . . ?
N15 C41 C42 119.9(6) . . ?
C43 C42 C41 119.6(7) . . ?
C44 C43 C42 119.4(7) . . ?
C43 C44 C45 118.5(6) . . ?
N15 C45 C44 124.8(7) . . ?
C47 C46 N16 123.5(7) . . ?
C46 C47 C48 118.5(6) . . ?
C49 C48 C47 119.6(6) . . ?
C48 C49 C50 119.3(6) . . ?
N16 C50 N17 114.5(5) . . ?
N16 C50 C49 121.0(6) . . ?
N17 C50 C49 123.9(6) . . ?
N18 C51 N17 114.2(5) . . ?
N18 C51 C52 120.1(6) . . ?
N17 C51 C52 125.6(5) . . ?
C53 C52 C51 119.3(6) . . ?
C52 C53 C54 119.7(6) . . ?
C55 C54 C53 120.2(6) . . ?
C54 C55 N18 119.8(6) . . ?
C54 C55 N19 127.2(6) . . ?
N18 C55 N19 112.9(5) . . ?
N20 C56 N19 114.6(5) . . ?
N20 C56 C57 120.1(5) . . ?
N19 C56 C57 125.1(5) . . ?
C58 C57 C56 119.6(6) . . ?
C57 C58 C59 120.8(7) . . ?
C60 C59 C58 118.1(7) . . ?
C59 C60 N20 122.8(6) . . ?
F1 C61 F2 114.4(5) . . ?
F1 C61 F3 100.2(7) . . ?
F2 C61 F3 96.6(7) . . ?
F1 C61 F3' 91.5(6) . . ?
F2 C61 F3' 89.0(7) . . ?
F3 C61 F3' 163.5(7) . . ?
F1 C61 S1 115.6(5) . . ?
F2 C61 S1 119.0(6) . . ?
F3 C61 S1 106.5(5) . . ?
F3' C61 S1 57.5(5) . . ?
F1 C61 S1' 124.8(6) . . ?
F2 C61 S1' 120.8(6) . . ?
F3 C61 S1' 73.9(5) . . ?
F3' C61 S1' 90.0(5) . . ?
S1 C61 S1' 32.79(17) . . ?
F6 C62 F5 108.5(6) . . ?
F6 C62 F4 109.6(6) . . ?
F5 C62 F4 106.6(6) . . ?
F6 C62 S2 110.9(5) . . ?
F5 C62 S2 111.1(5) . . ?
F4 C62 S2 110.0(5) . . ?
F7 C63 F8 120.2(8) . . ?
F7 C63 F9' 109.7(11) . . ?
F8 C63 F9' 56.0(10) . . ?
F7 C63 F8' 90.6(10) . . ?
F8 C63 F8' 65.6(9) . . ?
F9' C63 F8' 120.9(13) . . ?
F7 C63 F9 84.9(11) . . ?
F8 C63 F9 96.4(12) . . ?
F9' C63 F9 40.9(11) . . ?
F8' C63 F9 155.9(14) . . ?
F7 C63 S3' 116.8(5) . . ?
F8 C63 S3' 117.0(7) . . ?
F9' C63 S3' 123.4(9) . . ?
F8' C63 S3' 89.8(9) . . ?
F9 C63 S3' 113.4(11) . . ?
F7 C63 S3 116.8(5) . . ?
F8 C63 S3 122.8(6) . . ?
F9' C63 S3 108.1(9) . . ?
F8' C63 S3 110.4(9) . . ?
F9 C63 S3 92.6(11) . . ?
S3' C63 S3 20.73(19) . . ?
S3 O7 S3' 27.1(2) . . ?
O7 S3 O9 106.2(10) . . ?
O7 S3 O8 120.0(8) . . ?
O9 S3 O8 122.2(11) . . ?
O7 S3 C63 107.5(4) . . ?
O9 S3 C63 96.3(9) . . ?
O8 S3 C63 100.6(7) . . ?
O8' S3' O7 113.9(11) . . ?
O8' S3' O9' 119.2(12) . . ?
O7 S3' O9' 115.7(8) . . ?
O8' S3' C63 97.3(10) . . ?
O7 S3' C63 107.4(5) . . ?
O9' S3' C63 99.3(8) . . ?
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 N16 1.958(6) . ?
Co1 N1 1.961(5) . ?
Co1 N11 1.973(5) . ?
Co1 N6 1.975(6) . ?
Co1 O1 2.186(4) . ?
Co1 Co2 2.2819(11) . ?
Co2 N2 1.856(5) . ?
Co2 N17 1.874(5) . ?
Co2 N7 1.901(5) . ?
Co2 N12 1.903(5) . ?
Co2 Co3 2.2531(12) . ?
Co3 N8 1.915(5) . ?
Co3 N3 1.918(5) . ?
Co3 N18 1.923(5) . ?
Co3 N13 1.923(5) . ?
Co3 Co4 2.2413(12) . ?
Co4 N4 1.875(5) . ?
Co4 N19 1.882(5) . ?
Co4 N14 1.911(5) . ?
Co4 N9 1.911(5) . ?
Co4 Co5 2.2896(11) . ?
Co5 N20 1.942(5) . ?
Co5 N10 1.962(5) . ?
Co5 N15 1.966(5) . ?
Co5 N5 1.973(5) . ?
Co5 O4 2.213(4) . ?
S1 O1 1.448(5) . ?
S1 O3 1.468(7) . ?
S1 O2 1.478(6) . ?
S1 C61 1.722(4) . ?
S1' O2 1.348(7) . ?
S1' O3' 1.440(14) . ?
S1' O1 1.466(6) . ?
S1' C61 1.751(4) . ?
S2 O6 1.431(6) . ?
S2 O5 1.443(5) . ?
S2 O4 1.454(5) . ?
S2 C62 1.831(7) . ?
F1 C61 1.282(9) . ?
F2 C61 1.291(9) . ?
F3 C61 1.401(5) . ?
F3' C61 1.600(8) . ?
F4 C62 1.344(8) . ?
F5 C62 1.326(8) . ?
F6 C62 1.324(9) . ?
N1 C1 1.342(8) . ?
N1 C5 1.372(8) . ?
N2 C5 1.362(8) . ?
N2 C6 1.390(8) . ?
N3 C10 1.339(8) . ?
N3 C6 1.371(7) . ?
N4 C10 1.382(8) . ?
N4 C11 1.390(8) . ?
N5 C15 1.342(8) . ?
N5 C11 1.345(8) . ?
N6 C16 1.340(8) . ?
N6 C20 1.374(8) . ?
N7 C21 1.365(7) . ?
N7 C20 1.389(8) . ?
N8 C25 1.386(7) . ?
N8 C21 1.391(8) . ?
N9 C26 1.375(7) . ?
N9 C25 1.376(8) . ?
N10 C30 1.341(8) . ?
N10 C26 1.386(8) . ?
N11 C31 1.334(8) . ?
N11 C35 1.393(8) . ?
N12 C36 1.364(8) . ?
N12 C35 1.387(8) . ?
N13 C40 1.342(8) . ?
N13 C36 1.375(8) . ?
N14 C41 1.371(8) . ?
N14 C40 1.373(8) . ?
N15 C45 1.347(8) . ?
N15 C41 1.385(8) . ?
N16 C50 1.366(8) . ?
N16 C46 1.366(8) . ?
N17 C50 1.388(7) . ?
N17 C51 1.392(8) . ?
N18 C51 1.365(7) . ?
N18 C55 1.380(8) . ?
N19 C55 1.384(8) . ?
N19 C56 1.391(7) . ?
N20 C56 1.350(7) . ?
N20 C60 1.380(8) . ?
C1 C2 1.355(10) . ?
C2 C3 1.384(11) . ?
C3 C4 1.381(10) . ?
C4 C5 1.404(9) . ?
C6 C7 1.382(9) . ?
C7 C8 1.420(10) . ?
C8 C9 1.363(9) . ?
C9 C10 1.393(9) . ?
C11 C12 1.421(8) . ?
C12 C13 1.365(10) . ?
C13 C14 1.374(10) . ?
C14 C15 1.376(10) . ?
C16 C17 1.381(10) . ?
C17 C18 1.360(10) . ?
C18 C19 1.367(9) . ?
C19 C20 1.395(9) . ?
C21 C22 1.386(9) . ?
C22 C23 1.394(9) . ?
C23 C24 1.348(9) . ?
C24 C25 1.393(9) . ?
C26 C27 1.404(8) . ?
C27 C28 1.360(9) . ?
C28 C29 1.375(10) . ?
C29 C30 1.384(9) . ?
C31 C32 1.360(9) . ?
C32 C33 1.393(10) . ?
C33 C34 1.352(10) . ?
C34 C35 1.399(9) . ?
C36 C37 1.419(9) . ?
C37 C38 1.348(10) . ?
C38 C39 1.349(10) . ?
C39 C40 1.416(9) . ?
C41 C42 1.423(9) . ?
C42 C43 1.388(10) . ?
C43 C44 1.371(11) . ?
C44 C45 1.374(10) . ?
C46 C47 1.363(10) . ?
C47 C48 1.391(11) . ?
C48 C49 1.385(9) . ?
C49 C50 1.399(8) . ?
C51 C52 1.394(9) . ?
C52 C53 1.384(10) . ?
C53 C54 1.385(9) . ?
C54 C55 1.376(9) . ?
C56 C57 1.424(9) . ?
C57 C58 1.347(10) . ?
C58 C59 1.391(10) . ?
C59 C60 1.364(10) . ?
C63 F7 1.285(7) . ?
C63 F8 1.326(8) . ?
C63 F9' 1.347(10) . ?
C63 F8' 1.354(10) . ?
C63 F9 1.374(10) . ?
C63 S3' 1.797(7) . ?
C63 S3 1.838(7) . ?
O7 S3 1.369(6) . ?
O7 S3' 1.420(7) . ?
S3 O9 1.385(10) . ?
S3 O8 1.430(9) . ?
S3' O8' 1.393(10) . ?
S3' O9' 1.443(9) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139154587
