# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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#######################################################################

data_co-sf5
_database_code_depnum_ccdc_archive 'CCDC 2530886'
loop_
_audit_author_name
_audit_author_address
'Vincent Lynch'
;University of Texas at Austin
United States of America
;
_audit_update_record             
;
2026-02-12 deposited with the CCDC.	2026-03-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_co-sf5              
;
PROBLEM: D-H Without Acceptor       O1       --H1D      .     Please Check 
RESPONSE: The water molecule is nearby an area of disordered solvent molecules 
that were removed by use of SQUEEZE.  The hydrogen atom, H1D, is directed 
towards that area.
;
# end Validation Reply Form
_audit_creation_date             2020-02-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   6.7293(12)
_cell_length_b                   21.385(3)
_cell_length_c                   17.178(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.130(7)
_cell_angle_gamma                90
_cell_volume                     2440.6(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    955
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      23.42
_cell_measurement_theta_min      3.07
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.763
_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_absorpt_special_details   ?
_exptl_crystal_colour            'clear pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.577
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_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
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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_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_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4628
_reflns_number_total             6949
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_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)'
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0914
_refine_ls_R_factor_gt           0.0542
_refine_ls_restrained_S_all      1.010
_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
_refine_special_details          
;
The triazacyclononane portion of the Co complex was disordered.  The 
disorder was modeled using features available in OLEX2.  The geometry of 
the two components of the disorder was restrained to be equivalent.  In 
addition, there was a region of disordered solvent located around a 
crystallographic inversion center.  The solvent could not be adequately 
modeled and was removed by the use of SQUEEZE.
;

_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_smtbx_masks_special_details     ?
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 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_co-sf5-deprovl
_database_code_depnum_ccdc_archive 'CCDC 2530887'
loop_
_audit_author_name
_audit_author_address
'Vincent Lynch'
;University of Texas at Austin
United States of America
;
_audit_update_record             
;
2026-02-12 deposited with the CCDC.	2026-03-06 downloaded from the CCDC.
;
_audit_creation_date             2020-03-03
_audit_creation_method           
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C19 H26 Co F5 N4 Na O6 S, 1.736(C H4 O), C0.264 H1.042 O0.264'
_chemical_formula_sum            'C21 H34 Co F5 N4 Na O8 S'
_chemical_formula_weight         679.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H28 N4 O4 F5 S Co Na'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1113(4)
_cell_length_b                   11.8024(5)
_cell_length_c                   13.7663(5)
_cell_angle_alpha                64.957(4)
_cell_angle_beta                 69.304(4)
_cell_angle_gamma                75.254(3)
_cell_volume                     1381.63(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16032
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      73.1860
_cell_measurement_theta_min      4.1460
_shelx_estimated_absorpt_T_max   0.484
_shelx_estimated_absorpt_T_min   0.254
_exptl_absorpt_coefficient_mu    6.519
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59085
_exptl_absorpt_correction_type   'gaussian and multi-scan'
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.39a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pink'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0388
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24532
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.369
_diffrn_reflns_theta_min         3.692
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2940
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -116.00 -17.00   1.00    5.00    --  -41.59 -38.00  30.00   99
  2  ω     81.00 178.00   1.00   18.00    --  107.09  45.00-180.00   97
  3  ω    -66.00  33.00   1.00    5.00    --  -41.59  38.00-150.00   99
  4  ω     31.00 135.00   1.00   18.00    --  107.09 -30.00 120.00  104
  5  ω   -115.00 -13.00   1.00    5.00    --  -41.59 -57.00 -60.00  102
  6  ω     24.00 110.00   1.00   18.00    --  107.09 -94.00 150.00   86
  7  ω      1.00  82.00   1.00    5.00    --   41.59 -99.00 -60.00   81
  8  ω     23.00  98.00   1.00    5.00    --   41.59-125.00-180.00   75
  9  ω     23.00  98.00   1.00    5.00    --   41.59-125.00   0.00   75
 10  ω     35.00 136.00   1.00   18.00    --  107.09 -61.00-180.00  101
 11  ω     35.00 136.00   1.00   18.00    --  107.09 -61.00  30.00  101
 12  ω     31.00 135.00   1.00   18.00    --  107.09 -30.00 -60.00  104
 13  ω     34.00 118.00   1.00   18.00    --  107.09-125.00  90.00   84
 14  ω     34.00 118.00   1.00   18.00    --  107.09-125.00 -30.00   84
 15  ω     79.00 178.00   1.00   18.00    --  107.09  30.00 120.00   99
 16  ω     31.00 135.00   1.00   18.00    --  107.09 -30.00-150.00  104
 17  ω     24.00 110.00   1.00   18.00    --  107.09 -94.00   0.00   86
 18  ω   -118.00  -9.00   1.00    5.00    --  -41.59 -77.00 150.00  109
 19  ω   -118.00  -9.00   1.00    5.00    --  -41.59 -77.00  60.00  109
 20  ω   -115.00 -13.00   1.00    5.00    --  -41.59 -57.00-180.00  102
 21  ω   -118.00  -9.00   1.00    5.00    --  -41.59 -77.00-120.00  109
 22  ω      1.00  82.00   1.00    5.00    --   41.59 -99.00  90.00   81
 23  ω     79.00 178.00   1.00   18.00    --  107.09  30.00  30.00   99
 24  ω     75.00 178.00   1.00   18.00    --  107.09  77.00-180.00  103
 25  ω     79.00 178.00   1.00   18.00    --  107.09  30.00 -60.00   99
 26  ω     75.00 178.00   1.00   18.00    --  107.09  77.00 120.00  103
 27  ω     81.00 178.00   1.00   18.00    --  107.09  45.00  60.00   97
 28  ω     78.00 178.00   1.00   18.00    --  107.09  61.00 -30.00  100
 29  ω     78.00 178.00   1.00   18.00    --  107.09  61.00 -60.00  100
 30  ω     75.00 178.00   1.00   18.00    --  107.09  77.00   0.00  103
 31  ω     78.00 178.00   1.00   18.00    --  107.09  61.00-120.00  100
 32  ω     81.00 178.00   1.00   18.00    --  107.09  45.00-120.00   97
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1497073000
_diffrn_orient_matrix_UB_12      -0.0701385000
_diffrn_orient_matrix_UB_13      -0.0324416000
_diffrn_orient_matrix_UB_21      0.0672637000
_diffrn_orient_matrix_UB_22      0.1105354000
_diffrn_orient_matrix_UB_23      -0.0124819000
_diffrn_orient_matrix_UB_31      -0.0018207000
_diffrn_orient_matrix_UB_32      -0.0627953000
_diffrn_orient_matrix_UB_33      0.1238981000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5125
_reflns_number_total             5464
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.39a (Rigaku OD, 2019)'
_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 n/a (Sheldrick, 2015)'
_refine_diff_density_max         0.620
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         5464
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.0510
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.037
_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)+(0.0897P)²+0.6473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1292
_refine_ls_wR_factor_ref         0.1314
_refine_special_details          
;
A methanol molecule was disordered over two positions.  The disorder was 
modeled using features in OLEX2.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O6-H6
 0.85 with sigma of 0.01
 C19-H6
 1.891598 with sigma of 0.02
 Na1-H6
 2.998302 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O8 \\sim O8A \\sim C21 \\sim C21A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
4. Others
 Sof(O8A)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(1)
 Sof(O8)=Sof(H8)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(1)
 Fixed Sof: H8AA(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B)
5.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C17(H17), C18(H18)
5.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C21A(H21D,H21E,
 H21F)
5.d Idealised tetrahedral OH refined as rotating group:
 O8(H8), O8A(H8AA)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.76035(4) 0.77391(4) 0.37824(3) 0.01352(13) Uani 1 1 d . . . . .
S1 S 0.11773(7) 0.69554(6) 0.86731(5) 0.02295(17) Uani 1 1 d . . . . .
Na1 Na 0.17008(10) 1.05473(10) 0.43026(9) 0.0204(2) Uani 1 1 d D . . . .
F1 F 0.0031(2) 0.65531(18) 0.98661(15) 0.0366(4) Uani 1 1 d . . . . .
F2 F 0.06423(19) 0.59695(16) 0.84374(14) 0.0290(4) Uani 1 1 d . . . . .
F3 F -0.00264(19) 0.80061(17) 0.82224(16) 0.0357(4) Uani 1 1 d . . . . .
F4 F 0.1593(2) 0.7907(2) 0.90359(16) 0.0402(5) Uani 1 1 d . . . . .
F5 F 0.2267(2) 0.58681(19) 0.92434(14) 0.0372(4) Uani 1 1 d . . . . .
O1 O 0.7613(2) 0.63313(19) 0.54022(17) 0.0260(4) Uani 1 1 d . . . . .
O2 O 0.6547(3) 0.4593(2) 0.6548(2) 0.0515(7) Uani 1 1 d . . . . .
O3 O 0.84707(19) 0.88463(18) 0.41621(16) 0.0201(4) Uani 1 1 d . . . . .
O4 O 1.0473(2) 0.9238(2) 0.42049(17) 0.0259(4) Uani 1 1 d . . . . .
O5 O 0.39354(19) 1.01191(17) 0.33325(16) 0.0210(4) Uani 1 1 d . . . . .
O6 O 0.1648(2) 1.27663(19) 0.33336(17) 0.0259(4) Uani 1 1 d D . . . .
H6 H 0.166(4) 1.3270(18) 0.3634(15) 0.039 Uiso 1 1 d D U . . .
O7 O 0.5910(6) 0.2987(4) 0.8660(3) 0.0949(16) Uani 1 1 d . . . . .
O8 O 0.6880(6) 0.0590(5) 0.9450(3) 0.0588(15) Uani 0.736(13) 1 d . U P A 1
H8 H 0.646061 0.129239 0.912893 0.088 Uiso 0.736(13) 1 calc R U P A 1
N1 N 0.7763(2) 0.6007(2) 0.3553(2) 0.0229(5) Uani 1 1 d . . . . .
N2 N 0.9808(2) 0.7631(2) 0.2755(2) 0.0213(5) Uani 1 1 d . . . . .
N3 N 0.7225(2) 0.8522(2) 0.21828(18) 0.0208(5) Uani 1 1 d . . . . .
N4 N 0.5482(2) 0.8478(2) 0.41874(17) 0.0154(4) Uani 1 1 d . . . . .
C1 C 0.9279(3) 0.5454(3) 0.3434(3) 0.0271(6) Uani 1 1 d . . . . .
H1A H 0.945747 0.472301 0.320926 0.033 Uiso 1 1 calc R U . . .
H1B H 0.948232 0.515006 0.416285 0.033 Uiso 1 1 calc R U . . .
C2 C 1.0272(3) 0.6431(3) 0.2559(3) 0.0273(6) Uani 1 1 d . . . . .
H2A H 1.126133 0.611367 0.260777 0.033 Uiso 1 1 calc R U . . .
H2B H 1.025326 0.657324 0.180185 0.033 Uiso 1 1 calc R U . . .
C3 C 1.0662(3) 0.7827(3) 0.3327(2) 0.0231(6) Uani 1 1 d . . . . .
H3A H 1.153973 0.817597 0.277478 0.028 Uiso 1 1 calc R U . . .
H3B H 1.094473 0.700749 0.387493 0.028 Uiso 1 1 calc R U . . .
C4 C 0.9820(3) 0.8729(2) 0.3928(2) 0.0191(5) Uani 1 1 d . . . . .
C5 C 0.9754(3) 0.8750(3) 0.1705(3) 0.0290(6) Uani 1 1 d . . . . .
H5A H 1.067768 0.873256 0.113015 0.035 Uiso 1 1 calc R U . . .
H5B H 0.960553 0.952997 0.185351 0.035 Uiso 1 1 calc R U . . .
C6 C 0.8562(3) 0.8770(3) 0.1260(3) 0.0303(6) Uani 1 1 d . . . . .
H6A H 0.841679 0.960226 0.067126 0.036 Uiso 1 1 calc R U . . .
H6B H 0.882858 0.811946 0.092530 0.036 Uiso 1 1 calc R U . . .
C7 C 0.6512(3) 0.7559(3) 0.2179(3) 0.0273(6) Uani 1 1 d . . . . .
H7A H 0.645274 0.778310 0.141530 0.033 Uiso 1 1 calc R U . . .
H7B H 0.552887 0.756177 0.268094 0.033 Uiso 1 1 calc R U . . .
C8 C 0.7316(3) 0.6252(3) 0.2559(3) 0.0304(7) Uani 1 1 d . . . . .
H8A H 0.669956 0.561683 0.274178 0.036 Uiso 1 1 calc R U . . .
H8B H 0.816738 0.616802 0.194426 0.036 Uiso 1 1 calc R U . . .
C9 C 0.6826(3) 0.5265(3) 0.4612(3) 0.0307(7) Uani 1 1 d . . . . .
H9A H 0.703927 0.436684 0.469826 0.037 Uiso 1 1 calc R U . . .
H9B H 0.582262 0.554936 0.459393 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7011(3) 0.5395(3) 0.5613(3) 0.0305(7) Uani 1 1 d . . . . .
C11 C 0.6227(3) 0.9660(3) 0.2199(2) 0.0238(6) Uani 1 1 d . . . . .
H11A H 0.576535 0.994523 0.159494 0.029 Uiso 1 1 calc R U . . .
H11B H 0.675511 1.034015 0.205845 0.029 Uiso 1 1 calc R U . . .
C12 C 0.5088(3) 0.9416(2) 0.3320(2) 0.0168(5) Uani 1 1 d . . . . .
C13 C 0.4450(3) 0.8144(2) 0.5235(2) 0.0155(5) Uani 1 1 d . . . . .
C14 C 0.4800(3) 0.7954(3) 0.6192(2) 0.0201(5) Uani 1 1 d . . . . .
H14 H 0.572191 0.808511 0.612624 0.024 Uiso 1 1 calc R U . . .
C15 C 0.3826(3) 0.7579(3) 0.7232(2) 0.0207(5) Uani 1 1 d . . . . .
H15 H 0.408205 0.743584 0.787955 0.025 Uiso 1 1 calc R U . . .
C16 C 0.2466(3) 0.7412(2) 0.7326(2) 0.0179(5) Uani 1 1 d . . . . .
C17 C 0.2082(3) 0.7598(2) 0.6390(2) 0.0174(5) Uani 1 1 d . . . . .
H17 H 0.115125 0.748521 0.645869 0.021 Uiso 1 1 calc R U . . .
C18 C 0.3079(3) 0.7949(2) 0.5355(2) 0.0167(5) Uani 1 1 d . . . . .
H18 H 0.283068 0.806126 0.471302 0.020 Uiso 1 1 calc R U . . .
C19 C 0.2486(3) 1.3283(3) 0.2197(3) 0.0332(7) Uani 1 1 d D . . . .
H19A H 0.189371 1.395321 0.175811 0.050 Uiso 1 1 calc R U . . .
H19B H 0.285202 1.261808 0.188675 0.050 Uiso 1 1 calc R U . . .
H19C H 0.328660 1.363139 0.217076 0.050 Uiso 1 1 calc R U . . .
C20 C 0.5456(6) 0.3551(6) 0.9434(4) 0.0711(14) Uani 1 1 d . . . . .
H20A H 0.617686 0.405820 0.930366 0.107 Uiso 1 1 calc R U . . .
H20B H 0.531005 0.290142 1.018684 0.107 Uiso 1 1 calc R U . . .
H20C H 0.455735 0.409549 0.936366 0.107 Uiso 1 1 calc R U . . .
C21 C 0.6858(10) -0.0280(13) 0.9010(7) 0.053(2) Uani 0.736(13) 1 d . U P A 1
H21A H 0.700521 0.013781 0.820119 0.080 Uiso 0.736(13) 1 calc R U P A 1
H21B H 0.593495 -0.060641 0.935836 0.080 Uiso 0.736(13) 1 calc R U P A 1
H21C H 0.761933 -0.097787 0.916285 0.080 Uiso 0.736(13) 1 calc R U P A 1
H7 H 0.617(7) 0.363(7) 0.796(6) 0.11(2) Uiso 1 1 d . . . . .
O8A O 0.6040(19) 0.0322(13) 0.9518(10) 0.056(4) Uani 0.264(13) 1 d . U P A 2
H8AA H 0.520617 0.013558 0.974963 0.085 Uiso 0.25 1 calc R U P A 2
C21A C 0.699(5) -0.040(5) 0.877(3) 0.077(8) Uani 0.264(13) 1 d . U P A 2
H21D H 0.668633 -0.009549 0.809296 0.116 Uiso 0.264(13) 1 calc R U P A 2
H21E H 0.690330 -0.129784 0.917402 0.116 Uiso 0.264(13) 1 calc R U P A 2
H21F H 0.797838 -0.025630 0.857431 0.116 Uiso 0.264(13) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 2.145(2) . ?
Co1 O3 2.0581(18) . ?
Co1 N1 2.156(2) . ?
Co1 N2 2.183(2) . ?
Co1 N3 2.131(2) . ?
Co1 N4 2.070(2) . ?
S1 F1 1.5940(18) . ?
S1 F2 1.5862(17) . ?
S1 F3 1.587(2) . ?
S1 F4 1.5976(19) . ?
S1 F5 1.586(2) . ?
S1 C16 1.797(3) . ?
Na1 Na1 3.561(2) 2_576 ?
Na1 O3 2.443(2) 2_676 ?
Na1 O4 2.284(2) 1_455 ?
Na1 O4 2.466(2) 2_676 ?
Na1 O5 2.236(2) . ?
Na1 O6 2.380(2) . ?
Na1 C4 2.734(3) 2_676 ?
O1 C10 1.273(4) . ?
O2 C10 1.240(4) . ?
O3 C4 1.271(3) . ?
O4 C4 1.232(3) . ?
O5 C12 1.246(3) . ?
O6 H6 0.862(9) . ?
O6 C19 1.434(4) . ?
O7 C20 1.374(7) . ?
O7 H7 0.93(8) . ?
O8 H8 0.8400 . ?
O8 C21 1.404(13) . ?
N1 C1 1.486(4) . ?
N1 C8 1.482(4) . ?
N1 C9 1.468(4) . ?
N2 C2 1.482(3) . ?
N2 C3 1.468(3) . ?
N2 C5 1.496(4) . ?
N3 C6 1.483(4) . ?
N3 C7 1.496(4) . ?
N3 C11 1.464(3) . ?
N4 C12 1.343(3) . ?
N4 C13 1.410(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.532(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.526(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.524(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.514(4) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.528(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.526(4) . ?
C13 C14 1.397(4) . ?
C13 C18 1.403(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(4) . ?
C16 C17 1.391(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(4) . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
O8A H8AA 0.8400 . ?
O8A C21A 1.52(4) . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?

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
O1 Co1 N1 77.02(9) . . ?
O1 Co1 N2 105.34(8) . . ?
O3 Co1 O1 87.49(8) . . ?
O3 Co1 N1 148.76(8) . . ?
O3 Co1 N2 78.13(8) . . ?
O3 Co1 N3 116.64(9) . . ?
O3 Co1 N4 99.34(8) . . ?
N1 Co1 N2 80.06(9) . . ?
N3 Co1 O1 155.87(9) . . ?
N3 Co1 N1 81.47(9) . . ?
N3 Co1 N2 81.29(9) . . ?
N4 Co1 O1 97.42(8) . . ?
N4 Co1 N1 109.36(9) . . ?
N4 Co1 N2 156.91(9) . . ?
N4 Co1 N3 79.45(8) . . ?
F1 S1 F4 86.91(10) . . ?
F1 S1 C16 179.85(15) . . ?
F2 S1 F1 87.04(9) . . ?
F2 S1 F3 90.00(11) . . ?
F2 S1 F4 173.95(9) . . ?
F2 S1 F5 89.87(11) . . ?
F2 S1 C16 92.96(10) . . ?
F3 S1 F1 87.31(10) . . ?
F3 S1 F4 89.63(12) . . ?
F3 S1 C16 92.53(11) . . ?
F4 S1 C16 93.09(11) . . ?
F5 S1 F1 86.94(11) . . ?
F5 S1 F3 174.25(10) . . ?
F5 S1 F4 89.89(12) . . ?
F5 S1 C16 93.22(11) . . ?
O3 Na1 Na1 90.66(6) 2_676 2_576 ?
O3 Na1 O4 53.60(6) 2_676 2_676 ?
O3 Na1 C4 27.70(7) 2_676 2_676 ?
O4 Na1 Na1 43.42(6) 1_455 2_576 ?
O4 Na1 Na1 39.55(5) 2_676 2_576 ?
O4 Na1 O3 131.20(8) 1_455 2_676 ?
O4 Na1 O4 82.96(8) 1_455 2_676 ?
O4 Na1 O6 127.34(9) 1_455 . ?
O4 Na1 C4 109.08(8) 1_455 2_676 ?
O4 Na1 C4 26.76(7) 2_676 2_676 ?
O5 Na1 Na1 144.79(7) . 2_576 ?
O5 Na1 O3 114.09(7) . 2_676 ?
O5 Na1 O4 164.49(9) . 2_676 ?
O5 Na1 O4 103.50(8) . 1_455 ?
O5 Na1 O6 94.14(8) . . ?
O5 Na1 C4 141.78(9) . 2_676 ?
O6 Na1 Na1 115.10(7) . 2_576 ?
O6 Na1 O3 80.90(7) . 2_676 ?
O6 Na1 O4 92.90(8) . 2_676 ?
O6 Na1 C4 81.78(8) . 2_676 ?
C4 Na1 Na1 65.88(6) 2_676 2_576 ?
C10 O1 Co1 111.6(2) . . ?
Co1 O3 Na1 141.61(9) . 2_676 ?
C4 O3 Co1 117.61(17) . . ?
C4 O3 Na1 89.01(15) . 2_676 ?
Na1 O4 Na1 97.04(8) 1_655 2_676 ?
C4 O4 Na1 166.2(2) . 1_655 ?
C4 O4 Na1 88.84(16) . 2_676 ?
C12 O5 Na1 147.76(18) . . ?
Na1 O6 H6 122.9(15) . . ?
C19 O6 Na1 120.81(19) . . ?
C19 O6 H6 104.6(14) . . ?
C20 O7 H7 106(4) . . ?
C21 O8 H8 109.5 . . ?
C1 N1 Co1 105.51(16) . . ?
C8 N1 Co1 110.80(18) . . ?
C8 N1 C1 112.1(2) . . ?
C9 N1 Co1 102.37(17) . . ?
C9 N1 C1 111.5(2) . . ?
C9 N1 C8 113.8(2) . . ?
C2 N2 Co1 111.86(17) . . ?
C2 N2 C5 112.5(2) . . ?
C3 N2 Co1 106.16(16) . . ?
C3 N2 C2 113.5(2) . . ?
C3 N2 C5 110.0(2) . . ?
C5 N2 Co1 102.06(16) . . ?
C6 N3 Co1 112.14(18) . . ?
C6 N3 C7 111.5(2) . . ?
C7 N3 Co1 104.49(17) . . ?
C11 N3 Co1 103.89(16) . . ?
C11 N3 C6 113.6(2) . . ?
C11 N3 C7 110.6(2) . . ?
C12 N4 Co1 113.51(16) . . ?
C12 N4 C13 117.8(2) . . ?
C13 N4 Co1 128.65(16) . . ?
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
N1 C1 C2 110.8(2) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
N2 C2 C1 109.7(2) . . ?
N2 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
N2 C3 H3A 109.5 . . ?
N2 C3 H3B 109.5 . . ?
N2 C3 C4 110.9(2) . . ?
H3A C3 H3B 108.1 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
O3 C4 Na1 63.29(14) . 2_676 ?
O3 C4 C3 116.8(2) . . ?
O4 C4 Na1 64.39(15) . 2_676 ?
O4 C4 O3 124.4(2) . . ?
O4 C4 C3 118.7(2) . . ?
C3 C4 Na1 157.20(19) . 2_676 ?
N2 C5 H5A 109.3 . . ?
N2 C5 H5B 109.3 . . ?
N2 C5 C6 111.8(2) . . ?
H5A C5 H5B 107.9 . . ?
C6 C5 H5A 109.3 . . ?
C6 C5 H5B 109.3 . . ?
N3 C6 C5 109.8(2) . . ?
N3 C6 H6A 109.7 . . ?
N3 C6 H6B 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
N3 C7 H7A 109.3 . . ?
N3 C7 H7B 109.3 . . ?
N3 C7 C8 111.5(2) . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
N1 C8 C7 111.2(2) . . ?
N1 C8 H8A 109.4 . . ?
N1 C8 H8B 109.4 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
N1 C9 H9A 109.2 . . ?
N1 C9 H9B 109.2 . . ?
N1 C9 C10 112.0(2) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
O1 C10 C9 116.3(3) . . ?
O2 C10 O1 126.5(3) . . ?
O2 C10 C9 117.2(3) . . ?
N3 C11 H11A 109.4 . . ?
N3 C11 H11B 109.4 . . ?
N3 C11 C12 111.1(2) . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 H11A 109.4 . . ?
C12 C11 H11B 109.4 . . ?
O5 C12 N4 127.9(2) . . ?
O5 C12 C11 117.2(2) . . ?
N4 C12 C11 114.8(2) . . ?
C14 C13 N4 119.8(2) . . ?
C14 C13 C18 118.4(2) . . ?
C18 C13 N4 121.7(2) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 120.9(2) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(2) . . ?
C16 C15 H15 120.2 . . ?
C15 C16 S1 119.9(2) . . ?
C17 C16 S1 119.13(19) . . ?
C17 C16 C15 120.9(2) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 C16 118.9(2) . . ?
C18 C17 H17 120.6 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.3(2) . . ?
C17 C18 H18 119.3 . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O7 C20 H20A 109.5 . . ?
O7 C20 H20B 109.5 . . ?
O7 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O8 C21 H21A 109.5 . . ?
O8 C21 H21B 109.5 . . ?
O8 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C21A O8A H8AA 109.5 . . ?
O8A C21A H21D 109.5 . . ?
O8A C21A H21E 109.5 . . ?
O8A C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O6 H6 O1 0.862(9) 1.976(19) 2.760(3) 151(3) 2_676 yes
O8 H8 O7 0.84 1.82 2.624(7) 158.9 . yes
O7 H7 O2 0.93(8) 1.75(8) 2.664(4) 166(6) . yes
O8A H8AA O8A 0.84 1.37 2.18(4) 159.5 2_657 yes

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 O1 C10 O2 -161.4(3) . . . . ?
Co1 O1 C10 C9 17.5(3) . . . . ?
Co1 O3 C4 Na1 -151.12(16) . . . 2_676 ?
Co1 O3 C4 O4 -172.6(2) . . . . ?
Co1 O3 C4 C3 3.3(3) . . . . ?
Co1 N1 C1 C2 -50.4(3) . . . . ?
Co1 N1 C8 C7 -15.4(3) . . . . ?
Co1 N1 C9 C10 -41.7(2) . . . . ?
Co1 N2 C2 C1 -19.0(3) . . . . ?
Co1 N2 C3 C4 -33.1(3) . . . . ?
Co1 N2 C5 C6 -51.3(3) . . . . ?
Co1 N3 C6 C5 -16.2(3) . . . . ?
Co1 N3 C7 C8 -49.1(3) . . . . ?
Co1 N3 C11 C12 -42.0(2) . . . . ?
Co1 N4 C12 O5 -172.0(2) . . . . ?
Co1 N4 C12 C11 5.7(3) . . . . ?
Co1 N4 C13 C14 43.8(3) . . . . ?
Co1 N4 C13 C18 -133.9(2) . . . . ?
S1 C16 C17 C18 -179.99(19) . . . . ?
Na1 O3 C4 O4 -21.5(3) 2_676 . . . ?
Na1 O3 C4 C3 154.4(2) 2_676 . . . ?
Na1 O4 C4 Na1 -115.5(8) 1_655 . . 2_676 ?
Na1 O4 C4 O3 21.3(3) 2_676 . . . ?
Na1 O4 C4 O3 -94.2(8) 1_655 . . . ?
Na1 O4 C4 C3 -154.6(2) 2_676 . . . ?
Na1 O4 C4 C3 89.9(8) 1_655 . . . ?
Na1 O5 C12 N4 -9.0(5) . . . . ?
Na1 O5 C12 C11 173.3(2) . . . . ?
F2 S1 C16 C15 -137.3(2) . . . . ?
F2 S1 C16 C17 42.9(2) . . . . ?
F3 S1 C16 C15 132.5(2) . . . . ?
F3 S1 C16 C17 -47.3(2) . . . . ?
F4 S1 C16 C15 42.8(2) . . . . ?
F4 S1 C16 C17 -137.0(2) . . . . ?
F5 S1 C16 C15 -47.3(2) . . . . ?
F5 S1 C16 C17 132.9(2) . . . . ?
N1 C1 C2 N2 47.0(3) . . . . ?
N1 C9 C10 O1 17.9(4) . . . . ?
N1 C9 C10 O2 -163.0(3) . . . . ?
N2 C3 C4 Na1 106.2(5) . . . 2_676 ?
N2 C3 C4 O3 21.9(3) . . . . ?
N2 C3 C4 O4 -161.9(2) . . . . ?
N2 C5 C6 N3 46.9(3) . . . . ?
N3 C7 C8 N1 44.0(3) . . . . ?
N3 C11 C12 O5 -155.9(2) . . . . ?
N3 C11 C12 N4 26.1(3) . . . . ?
N4 C13 C14 C15 -177.4(2) . . . . ?
N4 C13 C18 C17 178.7(2) . . . . ?
C1 N1 C8 C7 -132.9(3) . . . . ?
C1 N1 C9 C10 70.7(3) . . . . ?
C2 N2 C3 C4 -156.3(2) . . . . ?
C2 N2 C5 C6 68.8(3) . . . . ?
C3 N2 C2 C1 101.0(3) . . . . ?
C3 N2 C5 C6 -163.6(2) . . . . ?
C5 N2 C2 C1 -133.2(2) . . . . ?
C5 N2 C3 C4 76.6(3) . . . . ?
C6 N3 C7 C8 72.2(3) . . . . ?
C6 N3 C11 C12 -164.1(2) . . . . ?
C7 N3 C6 C5 -133.0(3) . . . . ?
C7 N3 C11 C12 69.6(3) . . . . ?
C8 N1 C1 C2 70.3(3) . . . . ?
C8 N1 C9 C10 -161.3(2) . . . . ?
C9 N1 C1 C2 -160.8(2) . . . . ?
C9 N1 C8 C7 99.4(3) . . . . ?
C11 N3 C6 C5 101.2(3) . . . . ?
C11 N3 C7 C8 -160.4(2) . . . . ?
C12 N4 C13 C14 -134.5(3) . . . . ?
C12 N4 C13 C18 47.9(3) . . . . ?
C13 N4 C12 O5 6.5(4) . . . . ?
C13 N4 C12 C11 -175.8(2) . . . . ?
C13 C14 C15 C16 -1.3(4) . . . . ?
C14 C13 C18 C17 1.0(4) . . . . ?
C14 C15 C16 S1 -178.7(2) . . . . ?
C14 C15 C16 C17 1.1(4) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C16 C17 C18 C13 -1.3(4) . . . . ?
C18 C13 C14 C15 0.3(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.373
_oxdiff_exptl_absorpt_empirical_full_min 0.361
