# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_20201103_wb_co_sq
_database_code_depnum_ccdc_archive 'CCDC 2346530'
loop_
_audit_author_name
_audit_author_address
Cobalt
;School of Chemistry and Chemical Engineering, University of Jinan
China
;
_audit_update_record             
;
2024-04-08 deposited with the CCDC.	2024-06-18 downloaded from the CCDC.
;
_audit_creation_date             2021-11-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H33 Co F3 N5 O3 S, C F3 O3 S'
_chemical_formula_sum            'C32 H33 Co F6 N5 O6 S2'
_chemical_formula_weight         820.68
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N'
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'
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'
H H 0.0000 0.0000 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   8.7317(2)
_cell_length_b                   20.2300(5)
_cell_length_c                   21.9275(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3873.32(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12419
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.9540
_cell_measurement_theta_min      3.4320
_shelx_estimated_absorpt_T_max   0.788
_shelx_estimated_absorpt_T_min   0.705
_exptl_absorpt_coefficient_mu    0.626
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            47625
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.148
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0355
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  86.00   1.00    5.21    --   16.33  37.00  60.00   89
  2  ω    -25.00  55.00   1.00    5.21    --   16.33 -99.00-120.00   80
  3  ω    -51.00  43.00   1.00    5.21    --   16.33 -77.00 120.00   94
  4  ω    -25.00  55.00   1.00    5.21    --   16.33 -99.00 -30.00   80
  5  ω    -25.00  22.00   1.00    5.21    --  -16.79 -99.00  30.00   47
  6  ω      0.00  84.00   1.00    5.21    --   16.33  57.00 150.00   84
  7  ω     35.00  77.00   1.00    5.21    --   16.33 178.00 120.00   42
  8  ω    -84.00  10.00   1.00    5.21    --  -16.79 -77.00-150.00   94
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0046932000
_diffrn_orient_matrix_UB_12      0.0348286000
_diffrn_orient_matrix_UB_13      -0.0033157000
_diffrn_orient_matrix_UB_21      -0.0492528000
_diffrn_orient_matrix_UB_22      0.0015982000
_diffrn_orient_matrix_UB_23      0.0256993000
_diffrn_orient_matrix_UB_31      0.0644014000
_diffrn_orient_matrix_UB_32      0.0037286000
_diffrn_orient_matrix_UB_33      0.0193732000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.789
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                6781
_reflns_number_total             7891
_reflns_odcompleteness_completeness 99.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.059
_refine_ls_abs_structure_details 
;
 Flack x determined using 2640 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     484
_refine_ls_number_reflns         7891
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.062
_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)+(0.0142P)²+6.2318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1088
_refine_special_details          ?
_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
2. Restrained distances
 S2-C32
 1.82 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C32) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim
Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C32) = Uanis(C32A)
4. Others
 Fixed Sof: S2(0.5) C32(0.5) S2A(0.5) C32A(0.5)
5.a Ternary CH refined with riding coordinates:
 C1(H1), C2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25),
  C26(H26), C28(H28)
5.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_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 0.31963(8) 0.60202(3) 0.36616(3) 0.03864(17) Uani 1 1 d . . . . .
N1 N 0.2192(4) 0.5045(2) 0.3518(2) 0.0384(10) Uani 1 1 d . . . . .
N2 N 0.5325(5) 0.5505(2) 0.3512(2) 0.0401(10) Uani 1 1 d . . . . .
N3 N 0.2292(6) 0.6105(2) 0.2763(2) 0.0508(12) Uani 1 1 d . . . . .
N4 N 0.3939(5) 0.5860(2) 0.4567(2) 0.0418(11) Uani 1 1 d . . . . .
N5 N 0.4268(6) 0.6963(3) 0.3629(3) 0.0549(12) Uani 1 1 d . . . . .
O1 O 0.1164(5) 0.6448(2) 0.3999(2) 0.0554(11) Uani 1 1 d . . . . .
O2 O 0.0870(5) 0.7532(2) 0.3542(3) 0.0749(15) Uani 1 1 d . . . . .
O3 O -0.1113(5) 0.6701(2) 0.3427(2) 0.0696(13) Uani 1 1 d . . . . .
O4 O 0.5220(7) 0.4648(3) 0.0647(3) 0.0910(18) Uani 1 1 d . . . . .
O5 O 0.4208(6) 0.5032(3) 0.1604(2) 0.0856(16) Uani 1 1 d . . . . .
O6 O 0.6958(7) 0.5063(6) 0.1425(3) 0.182(5) Uani 1 1 d . . . . .
S1 S 0.01332(16) 0.69585(7) 0.37724(7) 0.0471(3) Uani 1 1 d . . . . .
S2 S 0.5247(17) 0.5095(5) 0.1120(6) 0.181(6) Uani 0.5 1 d D . P . .
C1 C 0.3440(6) 0.4667(2) 0.3193(2) 0.0396(12) Uani 1 1 d . . . . .
H1 H 0.3574 0.4878 0.2794 0.047 Uiso 1 1 calc R . . . .
C2 C 0.4956(6) 0.4778(2) 0.3552(2) 0.0377(11) Uani 1 1 d . . . . .
H2 H 0.4719 0.4690 0.3981 0.045 Uiso 1 1 calc R . . . .
C3 C 0.1649(8) 0.4717(3) 0.4082(3) 0.0562(15) Uani 1 1 d . . . . .
H3A H 0.0890 0.4989 0.4275 0.084 Uiso 1 1 calc GR . . . .
H3B H 0.2496 0.4654 0.4354 0.084 Uiso 1 1 calc GR . . . .
H3C H 0.1208 0.4297 0.3981 0.084 Uiso 1 1 calc GR . . . .
C4 C 0.6071(7) 0.5702(3) 0.2932(3) 0.0503(14) Uani 1 1 d . . . . .
H4A H 0.6145 0.6175 0.2914 0.075 Uiso 1 1 calc GR . . . .
H4B H 0.5473 0.5545 0.2595 0.075 Uiso 1 1 calc GR . . . .
H4C H 0.7079 0.5513 0.2913 0.075 Uiso 1 1 calc GR . . . .
C5 C 0.0885(6) 0.5160(3) 0.3107(3) 0.0501(15) Uani 1 1 d . . . . .
H5A H 0.0604 0.4745 0.2915 0.060 Uiso 1 1 calc R . . . .
H5B H 0.0016 0.5309 0.3346 0.060 Uiso 1 1 calc R . . . .
C6 C 0.6304(6) 0.5702(3) 0.4029(3) 0.0469(14) Uani 1 1 d . . . . .
H6A H 0.6719 0.6139 0.3953 0.056 Uiso 1 1 calc R . . . .
H6B H 0.7155 0.5396 0.4063 0.056 Uiso 1 1 calc R . . . .
C7 C 0.1208(7) 0.5651(3) 0.2630(3) 0.0536(16) Uani 1 1 d . . . . .
C8 C 0.0412(9) 0.5656(4) 0.2083(4) 0.077(2) Uani 1 1 d . . . . .
H8 H -0.0316 0.5334 0.1998 0.093 Uiso 1 1 calc R . . . .
C9 C 0.0722(12) 0.6149(5) 0.1669(4) 0.095(3) Uani 1 1 d . . . . .
H9 H 0.0186 0.6168 0.1303 0.114 Uiso 1 1 calc R . . . .
C10 C 0.1832(13) 0.6618(4) 0.1797(4) 0.092(3) Uani 1 1 d . . . . .
H10 H 0.2061 0.6949 0.1517 0.110 Uiso 1 1 calc R . . . .
C11 C 0.2583(9) 0.6585(3) 0.2343(3) 0.0666(19) Uani 1 1 d . . . . .
H11 H 0.3322 0.6902 0.2431 0.080 Uiso 1 1 calc R . . . .
C12 C 0.5207(10) 0.5580(4) 0.5689(3) 0.083(2) Uani 1 1 d . . . . .
H12 H 0.5643 0.5489 0.6067 0.099 Uiso 1 1 calc R . . . .
C13 C 0.3658(10) 0.5720(4) 0.5640(3) 0.074(2) Uani 1 1 d . . . . .
H13 H 0.3031 0.5716 0.5982 0.088 Uiso 1 1 calc R . . . .
C14 C 0.3068(8) 0.5867(3) 0.5073(3) 0.0543(15) Uani 1 1 d . . . . .
H14 H 0.2036 0.5975 0.5040 0.065 Uiso 1 1 calc R . . . .
C15 C 0.5419(7) 0.5707(3) 0.4616(3) 0.0435(13) Uani 1 1 d . . . . .
C16 C 0.6080(8) 0.5576(4) 0.5172(3) 0.0639(18) Uani 1 1 d . . . . .
H16 H 0.7122 0.5484 0.5196 0.077 Uiso 1 1 calc R . . . .
C17 C 0.2219(9) 0.3115(4) 0.2359(4) 0.081(3) Uani 1 1 d . . . . .
H17 H 0.1848 0.3005 0.1975 0.097 Uiso 1 1 calc R . . . .
C18 C 0.2447(10) 0.2632(4) 0.2792(5) 0.089(3) Uani 1 1 d . . . . .
H18 H 0.2263 0.2191 0.2697 0.106 Uiso 1 1 calc R . . . .
C19 C 0.2945(9) 0.2801(3) 0.3365(5) 0.087(3) Uani 1 1 d . . . . .
H19 H 0.3056 0.2476 0.3662 0.105 Uiso 1 1 calc R . . . .
C20 C 0.3279(8) 0.3448(3) 0.3502(4) 0.0642(19) Uani 1 1 d . . . . .
H20 H 0.3643 0.3555 0.3889 0.077 Uiso 1 1 calc R . . . .
C21 C 0.3080(6) 0.3941(3) 0.3072(3) 0.0470(13) Uani 1 1 d . . . . .
C22 C 0.2549(7) 0.3765(3) 0.2502(3) 0.0615(18) Uani 1 1 d . . . . .
H22 H 0.2410 0.4091 0.2208 0.074 Uiso 1 1 calc R . . . .
C23 C 0.7840(10) 0.3728(4) 0.2670(5) 0.092(3) Uani 1 1 d . . . . .
H23 H 0.8088 0.3624 0.2269 0.110 Uiso 1 1 calc R . . . .
C24 C 0.8646(9) 0.3451(4) 0.3137(7) 0.101(4) Uani 1 1 d . . . . .
H24 H 0.9456 0.3166 0.3056 0.121 Uiso 1 1 calc R . . . .
C25 C 0.8259(9) 0.3595(4) 0.3724(6) 0.093(3) Uani 1 1 d . . . . .
H25 H 0.8785 0.3394 0.4043 0.112 Uiso 1 1 calc R . . . .
C26 C 0.7102(7) 0.4032(3) 0.3849(4) 0.071(2) Uani 1 1 d . . . . .
H26 H 0.6875 0.4133 0.4253 0.085 Uiso 1 1 calc R . . . .
C27 C 0.6264(7) 0.4324(3) 0.3387(3) 0.0511(15) Uani 1 1 d . . . . .
C28 C 0.6634(8) 0.4169(3) 0.2794(4) 0.0655(18) Uani 1 1 d . . . . .
H28 H 0.6086 0.4357 0.2474 0.079 Uiso 1 1 calc R . . . .
C29 C 0.4428(7) 0.7513(3) 0.3681(3) 0.0521(14) Uani 1 1 d . . . . .
C30 C 0.4588(11) 0.8215(3) 0.3741(4) 0.088(3) Uani 1 1 d . . . . .
H30A H 0.3600 0.8410 0.3807 0.132 Uiso 1 1 calc GR . . . .
H30B H 0.5030 0.8393 0.3375 0.132 Uiso 1 1 calc GR . . . .
H30C H 0.5243 0.8313 0.4081 0.132 Uiso 1 1 calc GR . . . .
C31 C -0.0753(9) 0.7234(4) 0.4473(4) 0.068(2) Uani 1 1 d . . . . .
C32 C 0.516(2) 0.5907(8) 0.0802(8) 0.084(3) Uani 0.5 1 d D U P . .
F1 F -0.1852(7) 0.7670(3) 0.4349(3) 0.122(2) Uani 1 1 d . . . . .
F2 F 0.0228(7) 0.7535(3) 0.4827(2) 0.116(2) Uani 1 1 d . . . . .
F3 F -0.1375(6) 0.6732(3) 0.4774(2) 0.0951(15) Uani 1 1 d . . . . .
F4 F 0.5523(10) 0.6290(4) 0.1254(5) 0.188(3) Uani 1 1 d . U . . .
F5 F 0.3915(12) 0.5902(5) 0.0586(5) 0.211(4) Uani 1 1 d . U . . .
F6 F 0.6659(14) 0.5922(5) 0.0545(5) 0.220(4) Uani 1 1 d . U . . .
S2A S 0.5439(5) 0.5034(3) 0.1183(2) 0.0415(10) Uani 0.5 1 d . . P . .
C32A C 0.577(2) 0.5941(9) 0.0270(8) 0.084(3) Uani 0.5 1 d . . P . .


_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 N1 2.181(4) . ?
Co1 N2 2.156(4) . ?
Co1 N3 2.129(5) . ?
Co1 N4 2.114(4) . ?
Co1 N5 2.126(5) . ?
Co1 O1 2.109(4) . ?
N1 C1 1.510(6) . ?
N1 C3 1.481(7) . ?
N1 C5 1.471(7) . ?
N2 C2 1.508(6) . ?
N2 C4 1.482(7) . ?
N2 C6 1.475(7) . ?
N3 C7 1.351(8) . ?
N3 C11 1.362(8) . ?
N4 C14 1.346(7) . ?
N4 C15 1.333(7) . ?
N5 C29 1.126(7) . ?
O1 S1 1.458(4) . ?
O2 S1 1.419(4) . ?
O3 S1 1.424(5) . ?
O4 S2 1.376(12) . ?
O4 S2A 1.425(8) . ?
O5 S2 1.402(12) . ?
O5 S2A 1.417(8) . ?
O6 S2 1.639(15) . ?
O6 S2A 1.430(8) . ?
S1 C31 1.808(8) . ?
S2 C32 1.786(17) . ?
C1 C2 1.557(7) . ?
C1 C21 1.525(7) . ?
C2 C27 1.509(7) . ?
C5 C7 1.469(9) . ?
C6 C15 1.503(8) . ?
C7 C8 1.387(9) . ?
C8 C9 1.376(12) . ?
C9 C10 1.384(13) . ?
C10 C11 1.368(10) . ?
C12 C13 1.386(11) . ?
C12 C16 1.366(10) . ?
C13 C14 1.377(9) . ?
C15 C16 1.374(8) . ?
C17 C18 1.377(12) . ?
C17 C22 1.382(10) . ?
C18 C19 1.372(13) . ?
C19 C20 1.374(8) . ?
C20 C21 1.385(9) . ?
C21 C22 1.380(8) . ?
C23 C24 1.363(14) . ?
C23 C28 1.407(10) . ?
C24 C25 1.363(14) . ?
C25 C26 1.370(10) . ?
C26 C27 1.383(9) . ?
C27 C28 1.377(9) . ?
C29 C30 1.434(8) . ?
C31 F1 1.331(8) . ?
C31 F2 1.307(8) . ?
C31 F3 1.326(9) . ?
C32 F4 1.298(18) . ?
C32 F5 1.188(19) . ?
C32 F6 1.423(19) . ?
C32 S2A 1.969(17) . ?
C32 C32A 1.28(2) . ?
F5 C32A 1.76(2) . ?
F6 C32A 0.984(19) . ?

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
N2 Co1 N1 83.55(15) . . ?
N3 Co1 N1 77.87(18) . . ?
N3 Co1 N2 102.55(18) . . ?
N4 Co1 N1 96.92(17) . . ?
N4 Co1 N2 78.73(17) . . ?
N4 Co1 N3 174.38(19) . . ?
N4 Co1 N5 91.95(19) . . ?
N5 Co1 N1 169.6(2) . . ?
N5 Co1 N2 92.82(18) . . ?
N5 Co1 N3 93.4(2) . . ?
O1 Co1 N1 94.78(16) . . ?
O1 Co1 N2 167.79(17) . . ?
O1 Co1 N3 88.85(18) . . ?
O1 Co1 N4 89.50(17) . . ?
O1 Co1 N5 90.80(18) . . ?
C1 N1 Co1 103.6(3) . . ?
C3 N1 Co1 114.4(3) . . ?
C3 N1 C1 113.4(4) . . ?
C5 N1 Co1 105.0(3) . . ?
C5 N1 C1 110.6(4) . . ?
C5 N1 C3 109.5(4) . . ?
C2 N2 Co1 106.2(3) . . ?
C4 N2 Co1 112.3(3) . . ?
C4 N2 C2 114.0(4) . . ?
C6 N2 Co1 104.6(3) . . ?
C6 N2 C2 110.0(4) . . ?
C6 N2 C4 109.4(4) . . ?
C7 N3 Co1 113.8(4) . . ?
C7 N3 C11 118.0(6) . . ?
C11 N3 Co1 127.9(5) . . ?
C14 N4 Co1 126.8(4) . . ?
C15 N4 Co1 114.2(4) . . ?
C15 N4 C14 118.9(5) . . ?
C29 N5 Co1 159.6(5) . . ?
S1 O1 Co1 133.6(3) . . ?
S2 O4 S2A 10.1(7) . . ?
S2 O5 S2A 10.2(7) . . ?
S2A O6 S2 5.2(6) . . ?
O1 S1 C31 101.1(3) . . ?
O2 S1 O1 114.9(3) . . ?
O2 S1 O3 117.1(3) . . ?
O2 S1 C31 104.2(4) . . ?
O3 S1 O1 113.2(3) . . ?
O3 S1 C31 103.7(3) . . ?
O4 S2 O5 120.0(9) . . ?
O4 S2 O6 107.4(10) . . ?
O4 S2 C32 108.0(10) . . ?
O5 S2 O6 106.1(9) . . ?
O5 S2 C32 110.6(10) . . ?
O6 S2 C32 103.4(10) . . ?
N1 C1 C2 107.6(4) . . ?
N1 C1 C21 114.9(4) . . ?
C21 C1 C2 113.7(4) . . ?
N2 C2 C1 107.0(4) . . ?
N2 C2 C27 114.7(4) . . ?
C27 C2 C1 115.7(4) . . ?
C7 C5 N1 113.1(5) . . ?
N2 C6 C15 111.3(4) . . ?
N3 C7 C5 116.2(5) . . ?
N3 C7 C8 122.2(7) . . ?
C8 C7 C5 121.6(7) . . ?
C9 C8 C7 118.6(8) . . ?
C8 C9 C10 120.1(7) . . ?
C11 C10 C9 118.6(8) . . ?
N3 C11 C10 122.5(8) . . ?
C16 C12 C13 118.8(7) . . ?
C14 C13 C12 118.7(7) . . ?
N4 C14 C13 122.0(7) . . ?
N4 C15 C6 115.5(5) . . ?
N4 C15 C16 121.6(6) . . ?
C16 C15 C6 122.9(6) . . ?
C12 C16 C15 120.0(7) . . ?
C18 C17 C22 119.3(8) . . ?
C19 C18 C17 120.0(7) . . ?
C18 C19 C20 120.3(8) . . ?
C19 C20 C21 120.7(7) . . ?
C20 C21 C1 123.4(5) . . ?
C22 C21 C1 118.4(6) . . ?
C22 C21 C20 118.3(6) . . ?
C21 C22 C17 121.4(8) . . ?
C24 C23 C28 120.2(9) . . ?
C25 C24 C23 119.6(8) . . ?
C24 C25 C26 120.6(9) . . ?
C25 C26 C27 121.3(8) . . ?
C26 C27 C2 119.0(6) . . ?
C28 C27 C2 122.9(6) . . ?
C28 C27 C26 118.1(6) . . ?
C27 C28 C23 120.1(8) . . ?
N5 C29 C30 178.4(8) . . ?
F1 C31 S1 109.8(6) . . ?
F2 C31 S1 111.5(5) . . ?
F2 C31 F1 106.5(6) . . ?
F2 C31 F3 109.3(7) . . ?
F3 C31 S1 111.3(5) . . ?
F3 C31 F1 108.2(7) . . ?
S2 C32 S2A 5.2(6) . . ?
F4 C32 S2 104.0(12) . . ?
F4 C32 F6 93.9(14) . . ?
F4 C32 S2A 100.5(11) . . ?
F5 C32 S2 100.7(14) . . ?
F5 C32 F4 122.1(17) . . ?
F5 C32 F6 133.2(17) . . ?
F5 C32 S2A 106.0(13) . . ?
F5 C32 C32A 91.0(16) . . ?
F6 C32 S2 97.9(12) . . ?
F6 C32 S2A 94.3(10) . . ?
C32A C32 S2 112.8(15) . . ?
C32A C32 F4 124.2(18) . . ?
C32A C32 F6 42.2(10) . . ?
C32A C32 S2A 112.6(14) . . ?
C32 F5 C32A 46.7(11) . . ?
C32A F6 C32 61.3(14) . . ?
O4 S2A O6 117.0(5) . . ?
O4 S2A C32 97.1(7) . . ?
O5 S2A O4 115.8(5) . . ?
O5 S2A O6 117.5(5) . . ?
O5 S2A C32 100.7(6) . . ?
O6 S2A C32 103.5(8) . . ?
C32 C32A F5 42.3(10) . . ?
F6 C32A C32 76.5(16) . . ?
F6 C32A F5 118.8(17) . . ?

_olex2_date_sample_data_collection 2020-11-03
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.178
_oxdiff_exptl_absorpt_empirical_full_min 0.834
