#------------------------------------------------------------------------------
#$Date: 2026-04-05 13:41:33 +0200 (Sun 05 de Apr de 2026) $
#$Revision: 305299 $
#$URL: svn://www.crystallography.net/cod/cif/7/13/55/7135583.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_7135583
loop_
_publ_author_name
'Scott, Kathleen M.'
'Kadakia, Rahul T.'
'Hastings, Christopher D.'
'Barone, Georgia E. F.'
'Reyna, Jackson A.'
'Xiong, Jin'
'Guo, Yisong'
'Que, Emily L.'
_publ_section_title
;
 A responsive Co(II) ¹⁹F PARAShift probe: activation of Fermi
 contact interactions triggered by pH-dependent coordination changes.
;
_journal_issue                   25
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              6741
_journal_page_last               6745
_journal_paper_doi               10.1039/d6cc00957c
_journal_volume                  62
_journal_year                    2026
_chemical_formula_moiety         'C18 H23 Co F5 N4 O5 S, H2 O'
_chemical_formula_sum            'C18 H25 Co F5 N4 O6 S'
_chemical_formula_weight         579.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-02-18
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_audit_update_record
;
2026-02-12 deposited with the CCDC.	2026-03-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.130(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7293(12)
_cell_length_b                   21.385(3)
_cell_length_c                   17.178(3)
_cell_measurement_reflns_used    955
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      23.42
_cell_measurement_theta_min      3.07
_cell_volume                     2440.7(7)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37631
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.833
_diffrn_reflns_theta_min         2.252
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5372
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.0548 before and 0.0401 after correction.
The Ratio of minimum to maximum transmission is 0.7202.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_description       prism
_exptl_crystal_F_000             1188
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         6949
_refine_ls_number_restraints     335
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0671P)²+0.5249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1228
_refine_ls_wR_factor_ref         0.1355
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4628
_reflns_number_total             6949
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6cc00957c2.cif
_cod_data_source_block           co-sf5
_cod_depositor_comments
'Adding full bibliography for 7135583--7135584.cif.'
_cod_original_cell_volume        2440.6(7)
_cod_database_code               7135583
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.896
_shelx_estimated_absorpt_t_min   0.763
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Restrained distances
 N1-C3 = N1-C10 = N2-C4 = N2-C7 = N3-C8 = N3-C9
 1.48 with sigma of 0.02
 N1A-C3A = N1A-C10A = N2A-C4A = N2A-C7A = N3A-C8A = N3A-C9A
 1.48 with sigma of 0.02
 C3-C4 = C7-C8 = C9-C10 = C3A-C4A = C7A-C8A = C9A-C10A
 1.5 with sigma of 0.02
 N1-C4 = N1-C9 = N2-C3 = N2-C8 = N3-C10 = N3-C7
 2.48 with sigma of 0.02
 N1A-C4A = N1A-C9A = N2A-C3A = N2A-C8A = N3A-C10A = N3A-C7A
 2.48 with sigma of 0.01
 H1C-O1
 0.8 with sigma of 0.02
 H1D-O1
 0.8 with sigma of 0.02
 N1-C10 \\sim N1-C10A
 with sigma of 0.02
 N3-C9 \\sim N3-C9A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 N1-C9 \\sim N1-C9A
 with sigma of 0.04
 N3-C10 \\sim N3-C10A
 with sigma of 0.04
 C7-C8 \\sim C7A-C8A
 with sigma of 0.02
 N2-C8 \\sim N2-C8A
 with sigma of 0.04
 N3-C7 \\sim N3-C7A
 with sigma of 0.04
 N2-C7 \\sim N2-C7A
 with sigma of 0.01
 N3-C8 \\sim N3-C8A
 with sigma of 0.01
 C7-C8 \\sim C7A-C8A \\sim C9-C10 \\sim C9A-C10A
 with sigma of 0.01
 N1-C3 \\sim N1-C3A
 with sigma of 0.02
 N2-C4 \\sim N2-C4A
 with sigma of 0.02
 C3-C4 \\sim C3A-C4A
 with sigma of 0.02
 N1-C4 \\sim N1-C4A
 with sigma of 0.04
 N2-C3 \\sim N2-C3A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C7 \\sim C8 \\sim C7A \\sim C8A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
Uanis(N1) = Uanis(N1A)
4. Others
 Sof(N1A)=Sof(N2A)=Sof(N3A)=Sof(C3A)=Sof(H3AA)=Sof(H3AB)=Sof(C4A)=Sof(H4AA)=
 Sof(H4AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=Sof(C9A)=
 Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10C)=Sof(H10D)=1-FVAR(1)
 Sof(N1)=Sof(N2)=Sof(N3)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(C4)=Sof(H4A)=Sof(H4B)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(C9)=Sof(H9A)=Sof(H9B)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C3A(H3AA,H3AB), C4A(H4AA,H4AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB),
 C9A(H9AA,H9AB), C10A(H10C,H10D)
5.b Aromatic/amide H refined with riding coordinates:
 N4(H4), C14(H14), C15(H15), C17(H17), C18(H18)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.06022(5) 0.24738(2) 0.88069(2) 0.01990(10) Uani 1 1 d . U . . .
S1 S 0.77385(12) 0.49113(4) 0.62546(4) 0.0374(2) Uani 1 1 d . U . . .
F1 F 0.8789(3) 0.42508(9) 0.64445(11) 0.0453(5) Uani 1 1 d . U . . .
F2 F 0.6434(3) 0.46268(10) 0.54918(10) 0.0505(5) Uani 1 1 d . U . . .
F3 F 0.6833(3) 0.55852(9) 0.60205(10) 0.0451(5) Uani 1 1 d . U . . .
F4 F 0.9207(2) 0.52100(9) 0.69694(10) 0.0389(4) Uani 1 1 d . U . . .
F5 F 0.9429(3) 0.50561(11) 0.57322(11) 0.0585(6) Uani 1 1 d . U . . .
O6 O 0.1925(3) 0.18898(10) 0.80960(12) 0.0337(5) Uani 1 1 d . U . . .
O2 O 0.1391(4) 0.13882(10) 0.69442(13) 0.0462(6) Uani 1 1 d . U . . .
O3 O 0.2967(3) 0.25130(9) 0.97017(12) 0.0297(4) Uani 1 1 d . U . . .
O4 O 0.4054(3) 0.21317(11) 1.08927(12) 0.0382(5) Uani 1 1 d . U . . .
O5 O 0.1570(3) 0.32805(8) 0.82514(11) 0.0257(4) Uani 1 1 d . U . . .
N1 N -0.190(2) 0.2193(4) 0.8015(6) 0.0204(14) Uani 0.560(4) 1 d D U P A 1
N2 N -0.0530(8) 0.1851(2) 0.9598(3) 0.0206(11) Uani 0.560(4) 1 d D U P A 1
N3 N -0.1376(12) 0.3119(3) 0.9184(4) 0.0198(14) Uani 0.560(4) 1 d D U P A 1
C3 C -0.2932(11) 0.1679(3) 0.8383(4) 0.0229(15) Uani 0.560(4) 1 d D U P A 1
H3A H -0.338977 0.135895 0.797750 0.028 Uiso 0.560(4) 1 calc R U P A 1
H3B H -0.413901 0.185028 0.857027 0.028 Uiso 0.560(4) 1 calc R U P A 1
C4 C -0.1607(7) 0.1372(2) 0.9064(3) 0.0240(11) Uani 0.560(4) 1 d D U P A 1
H4A H -0.243780 0.110802 0.936037 0.029 Uiso 0.560(4) 1 calc R U P A 1
H4B H -0.061597 0.109801 0.886202 0.029 Uiso 0.560(4) 1 calc R U P A 1
C7 C -0.1920(7) 0.2217(2) 1.0015(3) 0.0249(11) Uani 0.560(4) 1 d D U P A 1
H7A H -0.176999 0.207482 1.056980 0.030 Uiso 0.560(4) 1 calc R U P A 1
H7B H -0.332438 0.213268 0.976544 0.030 Uiso 0.560(4) 1 calc R U P A 1
C8 C -0.1532(8) 0.2914(2) 1.0000(3) 0.0228(11) Uani 0.560(4) 1 d D U P A 1
H8A H -0.264325 0.314093 1.019004 0.027 Uiso 0.560(4) 1 calc R U P A 1
H8B H -0.026561 0.301366 1.035572 0.027 Uiso 0.560(4) 1 calc R U P A 1
C9 C -0.3351(7) 0.3080(2) 0.8654(3) 0.0273(12) Uani 0.560(4) 1 d D U P A 1
H9A H -0.389279 0.350746 0.854613 0.033 Uiso 0.560(4) 1 calc R U P A 1
H9B H -0.431235 0.284482 0.892224 0.033 Uiso 0.560(4) 1 calc R U P A 1
C10 C -0.3171(8) 0.2762(3) 0.7880(3) 0.0250(12) Uani 0.560(4) 1 d D U P A 1
H10A H -0.452805 0.264651 0.760604 0.030 Uiso 0.560(4) 1 calc R U P A 1
H10B H -0.256785 0.305553 0.753784 0.030 Uiso 0.560(4) 1 calc R U P A 1
N1A N -0.217(3) 0.2098(5) 0.8098(8) 0.0204(14) Uani 0.440(4) 1 d D U P A 2
N2A N -0.0733(10) 0.2085(3) 0.9731(4) 0.0204(15) Uani 0.440(4) 1 d D U P A 2
N3A N -0.1598(14) 0.3238(4) 0.8958(4) 0.0172(17) Uani 0.440(4) 1 d D U P A 2
C3A C -0.2474(15) 0.1528(4) 0.8560(4) 0.025(2) Uani 0.440(4) 1 d D U P A 2
H3AA H -0.139100 0.122384 0.851392 0.030 Uiso 0.440(4) 1 calc R U P A 2
H3AB H -0.377532 0.133242 0.833929 0.030 Uiso 0.440(4) 1 calc R U P A 2
C4A C -0.2466(9) 0.1682(3) 0.9423(3) 0.0255(14) Uani 0.440(4) 1 d D U P A 2
H4AA H -0.373290 0.189866 0.948288 0.031 Uiso 0.440(4) 1 calc R U P A 2
H4AB H -0.239446 0.128978 0.973218 0.031 Uiso 0.440(4) 1 calc R U P A 2
C7A C -0.1345(10) 0.2615(3) 1.0191(4) 0.0241(14) Uani 0.440(4) 1 d D U P A 2
H7AA H -0.012848 0.281426 1.048837 0.029 Uiso 0.440(4) 1 calc R U P A 2
H7AB H -0.217044 0.245640 1.057643 0.029 Uiso 0.440(4) 1 calc R U P A 2
C8A C -0.2542(9) 0.3101(3) 0.9668(3) 0.0225(13) Uani 0.440(4) 1 d D U P A 2
H8AA H -0.392994 0.294577 0.949903 0.027 Uiso 0.440(4) 1 calc R U P A 2
H8AB H -0.262105 0.349056 0.997190 0.027 Uiso 0.440(4) 1 calc R U P A 2
C9A C -0.3066(9) 0.3213(3) 0.8223(4) 0.0231(14) Uani 0.440(4) 1 d D U P A 2
H9AA H -0.241790 0.336640 0.778101 0.028 Uiso 0.440(4) 1 calc R U P A 2
H9AB H -0.420727 0.349476 0.827277 0.028 Uiso 0.440(4) 1 calc R U P A 2
C10A C -0.3859(10) 0.2560(3) 0.8038(4) 0.0281(16) Uani 0.440(4) 1 d D U P A 2
H10C H -0.477696 0.244247 0.841045 0.034 Uiso 0.440(4) 1 calc R U P A 2
H10D H -0.463557 0.254997 0.749768 0.034 Uiso 0.440(4) 1 calc R U P A 2
N4 N 0.1522(3) 0.43416(10) 0.82722(13) 0.0276(5) Uani 1 1 d . U . . .
H4 H 0.092956 0.466709 0.844930 0.033 Uiso 1 1 calc R U . . .
C1 C -0.1326(6) 0.19563(16) 0.73199(18) 0.0400(8) Uani 1 1 d . U . . .
C2 C 0.0839(5) 0.17233(13) 0.74709(17) 0.0336(7) Uani 1 1 d . U . . .
C5 C 0.1126(4) 0.16717(16) 1.01556(18) 0.0351(7) Uani 1 1 d . U . . .
C6 C 0.2855(4) 0.21427(12) 1.02760(16) 0.0240(5) Uani 1 1 d . U . . .
C11 C -0.0439(4) 0.37771(14) 0.91036(19) 0.0333(7) Uani 1 1 d . U . . .
C12 C 0.0963(4) 0.37778(13) 0.84937(15) 0.0241(5) Uani 1 1 d . U . . .
C13 C 0.2979(4) 0.44660(12) 0.77792(14) 0.0249(6) Uani 1 1 d . U . . .
C14 C 0.3352(4) 0.40502(13) 0.71946(15) 0.0283(6) Uani 1 1 d . U . . .
H14 H 0.261038 0.367145 0.711220 0.034 Uiso 1 1 calc R U . . .
C15 C 0.4791(4) 0.41885(14) 0.67385(15) 0.0317(6) Uani 1 1 d . U . . .
H15 H 0.506200 0.390357 0.634421 0.038 Uiso 1 1 calc R U . . .
C16 C 0.5844(4) 0.47431(13) 0.68541(15) 0.0270(6) Uani 1 1 d . U . . .
C17 C 0.5484(4) 0.51697(13) 0.74227(15) 0.0272(6) Uani 1 1 d . U . . .
H17 H 0.621214 0.555134 0.749555 0.033 Uiso 1 1 calc R U . . .
C18 C 0.4031(4) 0.50236(13) 0.78821(16) 0.0283(6) Uani 1 1 d . U . . .
H18 H 0.375409 0.531043 0.827329 0.034 Uiso 1 1 calc R U . . .
O1 O -0.0036(5) 0.45897(11) 1.09951(15) 0.0501(6) Uani 1 1 d D U . . .
H11A H 0.054(5) 0.3826(14) 0.9613(18) 0.033(8) Uiso 1 1 d . . . . .
H5A H 0.084(5) 0.1569(16) 1.065(2) 0.044(9) Uiso 1 1 d . . . . .
H5B H 0.170(5) 0.1292(18) 0.983(2) 0.055(10) Uiso 1 1 d . . . . .
H1A H -0.137(5) 0.2305(17) 0.701(2) 0.044(10) Uiso 1 1 d . . . . .
H1B H -0.229(5) 0.1643(15) 0.6981(19) 0.038(9) Uiso 1 1 d . . . . .
H11B H -0.133(5) 0.4123(15) 0.9004(18) 0.034(8) Uiso 1 1 d . . . . .
H1C H 0.020(6) 0.4285(13) 1.1288(19) 0.057(12) Uiso 1 1 d D . . . .
H1D H 0.065(11) 0.468(4) 1.066(4) 0.24(4) Uiso 1 1 d D . . . .
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'
Co Co 0.3494 0.9721 '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'
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'
S S 0.1246 0.1234 '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
O6 Co1 O5 91.96(8) . . ?
O6 Co1 N1 79.5(2) . . ?
O6 Co1 N2 103.46(15) . . ?
O6 Co1 N3 161.17(17) . . ?
O6 Co1 N1A 81.9(3) . . ?
O6 Co1 N2A 119.01(17) . . ?
O6 Co1 N3A 150.42(18) . . ?
O3 Co1 O6 96.55(8) . . ?
O3 Co1 O5 92.71(7) . . ?
O3 Co1 N1 164.42(19) . . ?
O3 Co1 N2 81.92(16) . . ?
O3 Co1 N3 101.48(18) . . ?
O3 Co1 N1A 157.4(2) . . ?
O3 Co1 N2A 79.81(19) . . ?
O3 Co1 N3A 109.49(19) . . ?
O5 Co1 N2 164.12(14) . . ?
O5 Co1 N1A 109.9(2) . . ?
O5 Co1 N3A 73.5(2) . . ?
N1 Co1 O5 102.4(2) . . ?
N1 Co1 N2 84.3(2) . . ?
N1 Co1 N3 84.4(3) . . ?
N3 Co1 O5 81.87(19) . . ?
N3 Co1 N2 84.6(2) . . ?
N1A Co1 N3A 79.3(3) . . ?
N2A Co1 O5 148.65(17) . . ?
N2A Co1 N1A 81.3(3) . . ?
N2A Co1 N3A 80.4(2) . . ?
F1 S1 F3 175.11(11) . . ?
F1 S1 C16 92.14(12) . . ?
F2 S1 F1 89.91(11) . . ?
F2 S1 F3 89.95(11) . . ?
F2 S1 F4 174.52(11) . . ?
F2 S1 F5 87.71(11) . . ?
F2 S1 C16 92.69(12) . . ?
F3 S1 C16 92.76(11) . . ?
F4 S1 F1 89.81(10) . . ?
F4 S1 F3 89.85(10) . . ?
F4 S1 F5 86.82(11) . . ?
F4 S1 C16 92.79(11) . . ?
F5 S1 F1 87.36(11) . . ?
F5 S1 F3 87.74(11) . . ?
F5 S1 C16 179.37(13) . . ?
C2 O6 Co1 115.82(19) . . ?
C6 O3 Co1 115.09(17) . . ?
C12 O5 Co1 114.00(17) . . ?
C3 N1 Co1 108.6(6) . . ?
C10 N1 Co1 104.6(6) . . ?
C10 N1 C3 112.2(8) . . ?
C1 N1 Co1 110.7(7) . . ?
C1 N1 C3 107.7(7) . . ?
C1 N1 C10 113.1(7) . . ?
C4 N2 Co1 103.1(4) . . ?
C4 N2 C7 112.2(5) . . ?
C7 N2 Co1 107.1(3) . . ?
C5 N2 Co1 106.3(3) . . ?
C5 N2 C4 119.4(4) . . ?
C5 N2 C7 107.9(4) . . ?
C8 N3 Co1 103.9(4) . . ?
C8 N3 C9 111.7(6) . . ?
C8 N3 C11 116.1(5) . . ?
C9 N3 Co1 108.9(4) . . ?
C9 N3 C11 109.3(4) . . ?
C11 N3 Co1 106.4(4) . . ?
N1 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
N1 C3 C4 113.2(7) . . ?
H3A C3 H3B 107.8 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
N2 C4 C3 110.5(4) . . ?
N2 C4 H4A 109.6 . . ?
N2 C4 H4B 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
N2 C7 H7A 109.0 . . ?
N2 C7 H7B 109.0 . . ?
N2 C7 C8 112.7(4) . . ?
H7A C7 H7B 107.8 . . ?
C8 C7 H7A 109.0 . . ?
C8 C7 H7B 109.0 . . ?
N3 C8 C7 110.2(4) . . ?
N3 C8 H8A 109.6 . . ?
N3 C8 H8B 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
N3 C9 H9A 109.2 . . ?
N3 C9 H9B 109.2 . . ?
N3 C9 C10 112.0(5) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
N1 C10 C9 110.8(5) . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C3A N1A Co1 100.4(8) . . ?
C3A N1A C10A 114.2(10) . . ?
C3A N1A C1 113.4(7) . . ?
C10A N1A Co1 111.3(7) . . ?
C10A N1A C1 116.4(8) . . ?
C1 N1A Co1 98.7(8) . . ?
C4A N2A Co1 111.4(4) . . ?
C4A N2A C5 110.8(5) . . ?
C7A N2A Co1 106.7(4) . . ?
C7A N2A C4A 111.6(6) . . ?
C7A N2A C5 116.2(5) . . ?
C5 N2A Co1 99.4(4) . . ?
C8A N3A Co1 109.0(4) . . ?
C9A N3A Co1 103.8(5) . . ?
C9A N3A C8A 112.2(7) . . ?
C11 N3A Co1 105.2(5) . . ?
C11 N3A C8A 108.4(6) . . ?
C11 N3A C9A 117.6(5) . . ?
N1A C3A H3AA 109.4 . . ?
N1A C3A H3AB 109.4 . . ?
N1A C3A C4A 111.4(7) . . ?
H3AA C3A H3AB 108.0 . . ?
C4A C3A H3AA 109.4 . . ?
C4A C3A H3AB 109.4 . . ?
N2A C4A C3A 110.9(5) . . ?
N2A C4A H4AA 109.5 . . ?
N2A C4A H4AB 109.5 . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
H4AA C4A H4AB 108.1 . . ?
N2A C7A H7AA 109.2 . . ?
N2A C7A H7AB 109.2 . . ?
N2A C7A C8A 112.1(5) . . ?
H7AA C7A H7AB 107.9 . . ?
C8A C7A H7AA 109.2 . . ?
C8A C7A H7AB 109.2 . . ?
N3A C8A C7A 111.3(5) . . ?
N3A C8A H8AA 109.4 . . ?
N3A C8A H8AB 109.4 . . ?
C7A C8A H8AA 109.4 . . ?
C7A C8A H8AB 109.4 . . ?
H8AA C8A H8AB 108.0 . . ?
N3A C9A H9AA 109.1 . . ?
N3A C9A H9AB 109.1 . . ?
N3A C9A C10A 112.3(5) . . ?
H9AA C9A H9AB 107.9 . . ?
C10A C9A H9AA 109.1 . . ?
C10A C9A H9AB 109.1 . . ?
N1A C10A C9A 110.9(7) . . ?
N1A C10A H10C 109.5 . . ?
N1A C10A H10D 109.5 . . ?
C9A C10A H10C 109.5 . . ?
C9A C10A H10D 109.5 . . ?
H10C C10A H10D 108.1 . . ?
C12 N4 H4 116.9 . . ?
C12 N4 C13 126.3(2) . . ?
C13 N4 H4 116.9 . . ?
N1 C1 C2 111.0(6) . . ?
N1 C1 H1A 102(2) . . ?
N1 C1 H1B 118.1(18) . . ?
N1A C1 H1A 111(2) . . ?
N1A C1 H1B 108.8(19) . . ?
C2 C1 N1A 112.7(7) . . ?
C2 C1 H1A 108(2) . . ?
C2 C1 H1B 112.3(17) . . ?
H1A C1 H1B 104(3) . . ?
O6 C2 O2 125.5(3) . . ?
O6 C2 C1 117.8(2) . . ?
O2 C2 C1 116.7(3) . . ?
N2 C5 C6 114.7(3) . . ?
N2 C5 H5A 116(2) . . ?
N2 C5 H5B 99.2(19) . . ?
N2A C5 H5A 107(2) . . ?
N2A C5 H5B 119.3(19) . . ?
C6 C5 N2A 102.7(3) . . ?
C6 C5 H5A 107(2) . . ?
C6 C5 H5B 103.5(19) . . ?
H5A C5 H5B 116(3) . . ?
O3 C6 C5 116.2(2) . . ?
O4 C6 O3 124.6(3) . . ?
O4 C6 C5 119.2(2) . . ?
N3 C11 H11A 103.5(18) . . ?
N3 C11 H11B 117.8(19) . . ?
N3A C11 C12 105.6(4) . . ?
N3A C11 H11A 120.6(18) . . ?
N3A C11 H11B 107(2) . . ?
C12 C11 N3 111.6(4) . . ?
C12 C11 H11A 101.8(17) . . ?
C12 C11 H11B 108.6(19) . . ?
H11A C11 H11B 112(3) . . ?
O5 C12 N4 123.9(2) . . ?
O5 C12 C11 120.5(2) . . ?
N4 C12 C11 115.6(2) . . ?
C14 C13 N4 122.1(2) . . ?
C18 C13 N4 118.3(2) . . ?
C18 C13 C14 119.6(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.9(3) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 S1 119.0(2) . . ?
C15 C16 C17 121.6(3) . . ?
C17 C16 S1 119.4(2) . . ?
C16 C17 H17 121.0 . . ?
C16 C17 C18 118.1(3) . . ?
C18 C17 H17 121.0 . . ?
C13 C18 C17 121.0(3) . . ?
C13 C18 H18 119.5 . . ?
C17 C18 H18 119.5 . . ?
H1C O1 H1D 123(7) . . ?
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 O6 2.0465(19) . ?
Co1 O3 2.031(2) . ?
Co1 O5 2.1230(18) . ?
Co1 N1 2.080(14) . ?
Co1 N2 2.129(6) . ?
Co1 N3 2.091(8) . ?
Co1 N1A 2.211(19) . ?
Co1 N2A 2.115(8) . ?
Co1 N3A 2.247(10) . ?
S1 F1 1.590(2) . ?
S1 F2 1.579(2) . ?
S1 F3 1.591(2) . ?
S1 F4 1.5836(19) . ?
S1 F5 1.587(2) . ?
S1 C16 1.798(3) . ?
O6 C2 1.251(4) . ?
O2 C2 1.256(3) . ?
O3 C6 1.276(3) . ?
O4 C6 1.226(3) . ?
O5 C12 1.235(3) . ?
N1 C3 1.491(10) . ?
N1 C10 1.483(9) . ?
N1 C1 1.408(9) . ?
N2 C4 1.485(7) . ?
N2 C7 1.487(6) . ?
N2 C5 1.403(6) . ?
N3 C8 1.488(8) . ?
N3 C9 1.489(7) . ?
N3 C11 1.557(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.505(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.515(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.515(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
N1A C3A 1.486(11) . ?
N1A C10A 1.496(12) . ?
N1A C1 1.563(11) . ?
N2A C4A 1.479(8) . ?
N2A C7A 1.476(8) . ?
N2A C5 1.609(7) . ?
N3A C8A 1.490(9) . ?
N3A C9A 1.476(8) . ?
N3A C11 1.392(9) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
C3A C4A 1.518(8) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8A 1.518(6) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C9A C10A 1.511(6) . ?
C10A H10C 0.9900 . ?
C10A H10D 0.9900 . ?
N4 H4 0.8800 . ?
N4 C12 1.336(4) . ?
N4 C13 1.419(4) . ?
C1 C2 1.522(5) . ?
C1 H1A 0.92(4) . ?
C1 H1B 1.05(3) . ?
C5 C6 1.528(4) . ?
C5 H5A 0.92(3) . ?
C5 H5B 1.09(4) . ?
C11 C12 1.517(4) . ?
C11 H11A 1.01(3) . ?
C11 H11B 0.95(3) . ?
C13 C14 1.394(4) . ?
C13 C18 1.384(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.371(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.379(4) . ?
C16 C17 1.386(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C18 H18 0.9500 . ?
O1 H1C 0.823(19) . ?
O1 H1D 0.82(2) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Co1 O6 C2 O2 177.0(2) . . . . ?
Co1 O6 C2 C1 -1.4(3) . . . . ?
Co1 O3 C6 O4 -174.3(2) . . . . ?
Co1 O3 C6 C5 7.8(3) . . . . ?
Co1 O5 C12 N4 174.4(2) . . . . ?
Co1 O5 C12 C11 -3.1(3) . . . . ?
Co1 N1 C3 C4 -18.5(7) . . . . ?
Co1 N1 C10 C9 -46.4(6) . . . . ?
Co1 N1 C1 C2 23.8(5) . . . . ?
Co1 N2 C4 C3 -47.2(5) . . . . ?
Co1 N2 C7 C8 -21.4(5) . . . . ?
Co1 N2 C5 C6 25.7(4) . . . . ?
Co1 N3 C8 C7 -48.2(5) . . . . ?
Co1 N3 C9 C10 -18.3(6) . . . . ?
Co1 N3 C11 C12 24.3(4) . . . . ?
Co1 N1A C3A C4A 52.8(8) . . . . ?
Co1 N1A C10A C9A 19.5(8) . . . . ?
Co1 N1A C1 C2 36.3(5) . . . . ?
Co1 N2A C4A C3A 14.5(7) . . . . ?
Co1 N2A C7A C8A 49.9(6) . . . . ?
Co1 N2A C5 C6 51.5(3) . . . . ?
Co1 N3A C8A C7A 16.5(7) . . . . ?
Co1 N3A C9A C10A 50.6(7) . . . . ?
Co1 N3A C11 C12 46.2(4) . . . . ?
S1 C16 C17 C18 -179.2(2) . . . . ?
F1 S1 C16 C15 -51.0(2) . . . . ?
F1 S1 C16 C17 128.7(2) . . . . ?
F2 S1 C16 C15 39.0(2) . . . . ?
F2 S1 C16 C17 -141.3(2) . . . . ?
F3 S1 C16 C15 129.1(2) . . . . ?
F3 S1 C16 C17 -51.2(2) . . . . ?
F4 S1 C16 C15 -140.9(2) . . . . ?
F4 S1 C16 C17 38.7(2) . . . . ?
N1 C3 C4 N2 46.1(8) . . . . ?
N1 C1 C2 O6 -15.6(5) . . . . ?
N1 C1 C2 O2 165.8(4) . . . . ?
N2 C7 C8 N3 48.4(7) . . . . ?
N2 C5 C6 O3 -24.2(4) . . . . ?
N2 C5 C6 O4 157.8(3) . . . . ?
N3 C9 C10 N1 44.6(8) . . . . ?
N3 C11 C12 O5 -15.1(4) . . . . ?
N3 C11 C12 N4 167.3(3) . . . . ?
C3 N1 C10 C9 71.0(10) . . . . ?
C3 N1 C1 C2 -94.7(8) . . . . ?
C4 N2 C7 C8 -133.8(5) . . . . ?
C4 N2 C5 C6 141.5(4) . . . . ?
C7 N2 C4 C3 67.7(6) . . . . ?
C7 N2 C5 C6 -88.9(5) . . . . ?
C8 N3 C9 C10 -132.5(6) . . . . ?
C8 N3 C11 C12 139.3(5) . . . . ?
C9 N3 C8 C7 69.0(7) . . . . ?
C9 N3 C11 C12 -93.1(6) . . . . ?
C10 N1 C3 C4 -133.6(8) . . . . ?
C10 N1 C1 C2 140.8(7) . . . . ?
N1A C3A C4A N2A -47.8(11) . . . . ?
N1A C1 C2 O6 -27.1(6) . . . . ?
N1A C1 C2 O2 154.4(5) . . . . ?
N2A C7A C8A N3A -44.7(8) . . . . ?
N2A C5 C6 O3 -42.0(4) . . . . ?
N2A C5 C6 O4 140.1(3) . . . . ?
N3A C9A C10A N1A -48.8(10) . . . . ?
N3A C11 C12 O5 -32.0(5) . . . . ?
N3A C11 C12 N4 150.4(4) . . . . ?
C3A N1A C10A C9A 132.3(10) . . . . ?
C3A N1A C1 C2 -69.0(13) . . . . ?
C4A N2A C7A C8A -72.0(7) . . . . ?
C4A N2A C5 C6 168.8(4) . . . . ?
C7A N2A C4A C3A 133.6(6) . . . . ?
C7A N2A C5 C6 -62.5(6) . . . . ?
C8A N3A C9A C10A -67.0(9) . . . . ?
C8A N3A C11 C12 162.7(5) . . . . ?
C9A N3A C8A C7A 130.9(6) . . . . ?
C9A N3A C11 C12 -68.7(8) . . . . ?
C10A N1A C3A C4A -66.4(14) . . . . ?
C10A N1A C1 C2 155.5(9) . . . . ?
N4 C13 C14 C15 -179.3(2) . . . . ?
N4 C13 C18 C17 179.5(2) . . . . ?
C1 N1 C3 C4 101.4(9) . . . . ?
C1 N1 C10 C9 -167.0(7) . . . . ?
C1 N1A C3A C4A 157.1(10) . . . . ?
C1 N1A C10A C9A -92.6(12) . . . . ?
C5 N2 C4 C3 -164.6(5) . . . . ?
C5 N2 C7 C8 92.7(5) . . . . ?
C5 N2A C4A C3A -95.2(7) . . . . ?
C5 N2A C7A C8A 159.7(5) . . . . ?
C11 N3 C8 C7 -164.6(5) . . . . ?
C11 N3 C9 C10 97.5(6) . . . . ?
C11 N3A C8A C7A -97.6(7) . . . . ?
C11 N3A C9A C10A 166.3(7) . . . . ?
C12 N4 C13 C14 29.6(4) . . . . ?
C12 N4 C13 C18 -151.3(3) . . . . ?
C13 N4 C12 O5 -4.8(4) . . . . ?
C13 N4 C12 C11 172.8(2) . . . . ?
C13 C14 C15 C16 -0.9(4) . . . . ?
C14 C13 C18 C17 -1.4(4) . . . . ?
C14 C15 C16 S1 179.5(2) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C16 C17 C18 C13 0.4(4) . . . . ?
C18 C13 C14 C15 1.6(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.000 0.500 113.1 44.5 ?
2 0.500 0.500 0.000 113.1 44.5 ?
