# Supplementary Information (SI) for Journal of Materials Chemistry A.
# 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. 
# 
#######################################################################

data_Co(OTf)2
_database_code_depnum_ccdc_archive 'CCDC 2338752'
loop_
_audit_author_name
_audit_author_address
'Basundhara Dasgupta'
;Technical University of Berlin
Germany
;
_audit_update_record             
;
2024-05-01 deposited with the CCDC.	2024-10-06 downloaded from the CCDC.
;
_audit_creation_date             2023-09-21
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2023.08.15 svn.r17d2718d for OlexSys, GUI svn.r6815)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H20 Co N4 S4, 2(C F3 O3 S), 5(C4 H8 O)'
_chemical_formula_sum            'C42 H60 Co F6 N4 O11 S6'
_chemical_formula_weight         1162.23
_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 0.0181 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'
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      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                   12.3474(3)
_cell_length_b                   21.6983(8)
_cell_length_c                   20.6085(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.219(3)
_cell_angle_gamma                90
_cell_volume                     5498.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3318
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      71.9210
_cell_measurement_theta_min      3.5490
_shelx_estimated_absorpt_T_max   0.572
_shelx_estimated_absorpt_T_min   0.322
_exptl_absorpt_coefficient_mu    5.242
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.17587
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2420
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23727
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.502
_diffrn_reflns_theta_min         2.964
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 10.5435
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00  -8.00   1.00    5.50    --  -41.50 125.00 -60.00   79
  2  ω     45.00 115.00   1.00    5.50    --   41.50  38.00-150.00   70
  3  ω     17.00  87.00   1.00    5.50    --   41.50  57.00 150.00   70
  4  ω     84.00 155.00   1.00    6.00    --  103.63 111.00  60.00   71
  5  ω     82.00 147.00   1.00    6.00    --  103.63  77.00 -60.00   65
  6  ω     22.00 106.00   1.00    6.00    --  103.63 -94.00-120.00   84
  7  ω    102.00 155.00   1.00    6.00    --  103.63 111.00-150.00   53
  8  ω     37.00  84.00   1.00    6.00    --  103.63 -94.00-180.00   47
  9  ω     34.00 109.00   1.00    6.00    --  103.63-111.00-180.00   75
 10  ω     86.00 118.00   1.00    6.00    --  103.63 -77.00-150.00   32
 11  ω     81.00 143.00   1.00    6.00    --  103.63  45.00  30.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6555
_reflns_number_total             10635
_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 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         10635
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0645
_refine_ls_restrained_S_all      1.026
_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)+(0.0835P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1853
_refine_special_details          ?
_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
 O10-C35 \\sim O10-C38
 with sigma of 0.02
 C36-C35 \\sim C38-C37
 with sigma of 0.02
 C36-C35 \\sim C37-C36 \\sim C38-C37
 with sigma of 0.02
3. Rigid bond restraints
 O10, C35, C36, C37, C38
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C35 \\sim C36 \\sim C37 \\sim C38 \\sim O10: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(O10) \\sim Ueq, Uanis(C35) \\sim Ueq, Uanis(C36) \\sim Ueq, Uanis(C37)
\\sim Ueq, Uanis(C38) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
5.a Secondary CH2 refined with riding coordinates:
 C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,
 H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
 C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
  C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B), C41(H41A,
 H41B), C42(H42A,H42B)
5.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), C2(H2A), C3(H3A), C4(H4A), C5(H5), C7(H7),
 C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   geom
_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 0.50740(5) 0.33472(4) 0.68944(3) 0.03191(18) Uani 1 1 d . . . . .
S1 S 0.42388(10) 0.32986(6) 0.78406(5) 0.0426(3) Uani 1 1 d . . . . .
S2 S 0.40111(9) 0.36379(6) 0.59739(5) 0.0395(3) Uani 1 1 d . . . . .
S3 S 0.55924(10) 0.24757(6) 0.63729(6) 0.0439(3) Uani 1 1 d . . . . .
S4 S 0.64145(9) 0.39754(7) 0.73761(5) 0.0439(3) Uani 1 1 d . . . . .
N1 N 0.2867(3) 0.2539(2) 0.83204(18) 0.0384(9) Uani 1 1 d . . . . .
H1 H 0.3075 0.2739 0.8682 0.046 Uiso 1 1 calc R U . . .
N2 N 0.2253(3) 0.43295(19) 0.58320(18) 0.0358(8) Uani 1 1 d . . . . .
H2 H 0.2073 0.4071 0.5511 0.043 Uiso 1 1 calc R U . . .
N3 N 0.7352(3) 0.1794(2) 0.65558(19) 0.0434(10) Uani 1 1 d . . . . .
H3 H 0.7238 0.1752 0.6130 0.052 Uiso 1 1 calc R U . . .
N4 N 0.7855(3) 0.4725(2) 0.69395(18) 0.0383(9) Uani 1 1 d . . . . .
H4 H 0.7921 0.4846 0.7349 0.046 Uiso 1 1 calc R U . . .
C1 C 0.3316(4) 0.2697(2) 0.7774(2) 0.0368(10) Uani 1 1 d . . . . .
C2 C 0.2971(4) 0.2382(3) 0.7207(2) 0.0505(14) Uani 1 1 d . . . . .
H2A H 0.3253 0.2488 0.6808 0.061 Uiso 1 1 calc R U . . .
C3 C 0.2216(5) 0.1915(3) 0.7225(3) 0.0572(15) Uani 1 1 d . . . . .
H3A H 0.1996 0.1692 0.6839 0.069 Uiso 1 1 calc R U . . .
C4 C 0.1776(5) 0.1768(3) 0.7801(3) 0.0530(14) Uani 1 1 d . . . . .
H4A H 0.1251 0.1449 0.7814 0.064 Uiso 1 1 calc R U . . .
C5 C 0.2116(4) 0.2093(3) 0.8345(3) 0.0482(13) Uani 1 1 d . . . . .
H5 H 0.1821 0.2004 0.8745 0.058 Uiso 1 1 calc R U . . .
C6 C 0.3205(3) 0.4238(2) 0.6196(2) 0.0346(10) Uani 1 1 d . . . . .
C7 C 0.3453(4) 0.4645(2) 0.6711(2) 0.0433(11) Uani 1 1 d . . . . .
H7 H 0.4106 0.4594 0.6987 0.052 Uiso 1 1 calc R U . . .
C8 C 0.2762(4) 0.5117(3) 0.6821(3) 0.0510(13) Uani 1 1 d . . . . .
H8 H 0.2943 0.5396 0.7169 0.061 Uiso 1 1 calc R U . . .
C9 C 0.1791(4) 0.5192(3) 0.6425(3) 0.0525(14) Uani 1 1 d . . . . .
H9 H 0.1303 0.5517 0.6501 0.063 Uiso 1 1 calc R U . . .
C10 C 0.1565(4) 0.4793(3) 0.5932(2) 0.0467(12) Uani 1 1 d . . . . .
H10 H 0.0914 0.4838 0.5653 0.056 Uiso 1 1 calc R U . . .
C11 C 0.6656(4) 0.2150(2) 0.6857(2) 0.0375(10) Uani 1 1 d . . . . .
C12 C 0.6860(4) 0.2213(3) 0.7525(2) 0.0463(12) Uani 1 1 d . . . . .
H12 H 0.6394 0.2460 0.7759 0.056 Uiso 1 1 calc R U . . .
C13 C 0.7741(4) 0.1918(3) 0.7852(3) 0.0500(13) Uani 1 1 d . . . . .
H13 H 0.7874 0.1964 0.8311 0.060 Uiso 1 1 calc R U . . .
C14 C 0.8428(4) 0.1557(3) 0.7520(3) 0.0454(12) Uani 1 1 d . . . . .
H14 H 0.9034 0.1354 0.7743 0.054 Uiso 1 1 calc R U . . .
C15 C 0.8211(4) 0.1501(3) 0.6864(3) 0.0499(13) Uani 1 1 d . . . . .
H15 H 0.8666 0.1254 0.6622 0.060 Uiso 1 1 calc R U . . .
C16 C 0.7136(3) 0.4274(2) 0.6768(2) 0.0355(10) Uani 1 1 d . . . . .
C17 C 0.7066(4) 0.4082(3) 0.6121(2) 0.0485(13) Uani 1 1 d . . . . .
H17 H 0.6581 0.3759 0.5978 0.058 Uiso 1 1 calc R U . . .
C18 C 0.7694(4) 0.4358(3) 0.5687(3) 0.0531(15) Uani 1 1 d . . . . .
H18 H 0.7635 0.4228 0.5245 0.064 Uiso 1 1 calc R U . . .
C19 C 0.8410(4) 0.4825(3) 0.5887(2) 0.0481(13) Uani 1 1 d . . . . .
H19 H 0.8844 0.5016 0.5587 0.058 Uiso 1 1 calc R U . . .
C20 C 0.8481(4) 0.5004(3) 0.6522(2) 0.0466(12) Uani 1 1 d . . . . .
H20 H 0.8968 0.5323 0.6671 0.056 Uiso 1 1 calc R U . . .
S5 S 0.02881(9) 0.36748(6) 0.45470(5) 0.0360(3) Uani 1 1 d . . . . .
F1 F -0.0424(4) 0.2908(2) 0.5388(2) 0.0958(15) Uani 1 1 d . . . . .
F2 F -0.1590(3) 0.3144(2) 0.4592(2) 0.0806(12) Uani 1 1 d . . . . .
F3 F -0.0284(4) 0.2523(2) 0.4439(2) 0.0978(14) Uani 1 1 d . . . . .
O1 O 0.1377(3) 0.35116(19) 0.48018(17) 0.0504(9) Uani 1 1 d . . . . .
O2 O -0.0166(3) 0.41868(16) 0.48758(16) 0.0423(8) Uani 1 1 d . . . . .
O3 O 0.0119(3) 0.36876(19) 0.38525(16) 0.0482(9) Uani 1 1 d . . . . .
C21 C -0.0543(5) 0.3021(3) 0.4761(3) 0.0583(15) Uani 1 1 d . . . . .
S6 S 0.93468(9) 0.54657(6) 0.83179(6) 0.0409(3) Uani 1 1 d . . . . .
F4 F 0.9356(4) 0.4874(2) 0.94153(18) 0.0850(13) Uani 1 1 d . . . . .
F5 F 1.0944(3) 0.5000(2) 0.9078(2) 0.0887(13) Uani 1 1 d . . . . .
F6 F 0.9837(5) 0.43275(19) 0.8631(2) 0.1016(15) Uani 1 1 d . . . . .
O4 O 0.8234(3) 0.5278(2) 0.81700(19) 0.0628(12) Uani 1 1 d . . . . .
O5 O 0.9997(3) 0.54105(19) 0.77792(17) 0.0513(9) Uani 1 1 d . . . . .
O6 O 0.9494(3) 0.60234(19) 0.86871(19) 0.0549(9) Uani 1 1 d . . . . .
C22 C 0.9899(5) 0.4886(3) 0.8890(3) 0.0588(15) Uani 1 1 d . . . . .
O7 O 0.3265(3) 0.3174(2) 0.94572(17) 0.0548(10) Uani 1 1 d . . . . .
C23 C 0.3112(5) 0.2835(3) 1.0043(3) 0.0598(15) Uani 1 1 d . . . . .
H23A H 0.3803 0.2814 1.0326 0.072 Uiso 1 1 calc R U . . .
H23B H 0.2868 0.2410 0.9935 0.072 Uiso 1 1 calc R U . . .
C24 C 0.2271(6) 0.3169(4) 1.0381(3) 0.084(2) Uani 1 1 d . . . . .
H24A H 0.2610 0.3416 1.0750 0.101 Uiso 1 1 calc R U . . .
H24B H 0.1744 0.2878 1.0546 0.101 Uiso 1 1 calc R U . . .
C25 C 0.1728(7) 0.3578(5) 0.9863(4) 0.101(3) Uani 1 1 d . . . . .
H25A H 0.1121 0.3361 0.9612 0.121 Uiso 1 1 calc R U . . .
H25B H 0.1446 0.3957 1.0054 0.121 Uiso 1 1 calc R U . . .
C26 C 0.2599(6) 0.3720(3) 0.9452(3) 0.0722(19) Uani 1 1 d . . . . .
H26A H 0.2296 0.3819 0.9003 0.087 Uiso 1 1 calc R U . . .
H26B H 0.3032 0.4077 0.9630 0.087 Uiso 1 1 calc R U . . .
O8 O 0.4191(4) 0.5602(3) 0.8109(3) 0.0881(16) Uani 1 1 d . . . . .
C27 C 0.5320(6) 0.5709(4) 0.8238(4) 0.088(2) Uani 1 1 d . . . . .
H27A H 0.5472 0.6157 0.8241 0.106 Uiso 1 1 calc R U . . .
H27B H 0.5721 0.5514 0.7897 0.106 Uiso 1 1 calc R U . . .
C28 C 0.5655(7) 0.5446(7) 0.8863(5) 0.132(5) Uani 1 1 d . . . . .
H28A H 0.5680 0.5764 0.9209 0.158 Uiso 1 1 calc R U . . .
H28B H 0.6381 0.5252 0.8864 0.158 Uiso 1 1 calc R U . . .
C29 C 0.4817(9) 0.4981(7) 0.8960(6) 0.155(6) Uani 1 1 d . . . . .
H29A H 0.5060 0.4567 0.8832 0.186 Uiso 1 1 calc R U . . .
H29B H 0.4660 0.4968 0.9422 0.186 Uiso 1 1 calc R U . . .
C30 C 0.3886(7) 0.5166(5) 0.8559(4) 0.098(3) Uani 1 1 d . . . . .
H30A H 0.3552 0.4804 0.8326 0.117 Uiso 1 1 calc R U . . .
H30B H 0.3344 0.5347 0.8829 0.117 Uiso 1 1 calc R U . . .
O9 O 1.0890(3) 0.3331(2) 0.7874(2) 0.0663(11) Uani 1 1 d . . . . .
C31 C 1.1034(5) 0.3757(3) 0.7361(4) 0.0718(18) Uani 1 1 d . . . . .
H31A H 1.1817 0.3815 0.7311 0.086 Uiso 1 1 calc R U . . .
H31B H 1.0716 0.4162 0.7458 0.086 Uiso 1 1 calc R U . . .
C32 C 1.0469(7) 0.3491(4) 0.6755(4) 0.087(2) Uani 1 1 d . . . . .
H32A H 1.0991 0.3280 0.6493 0.104 Uiso 1 1 calc R U . . .
H32B H 1.0086 0.3816 0.6486 0.104 Uiso 1 1 calc R U . . .
C33 C 0.9658(6) 0.3031(4) 0.7006(4) 0.083(2) Uani 1 1 d . . . . .
H33A H 0.8902 0.3141 0.6847 0.100 Uiso 1 1 calc R U . . .
H33B H 0.9810 0.2607 0.6862 0.100 Uiso 1 1 calc R U . . .
C34 C 0.9830(5) 0.3084(4) 0.7727(4) 0.0725(19) Uani 1 1 d . . . . .
H34A H 0.9279 0.3361 0.7892 0.087 Uiso 1 1 calc R U . . .
H34B H 0.9772 0.2674 0.7933 0.087 Uiso 1 1 calc R U . . .
O10 O 0.5735(6) 0.4262(5) 0.4470(4) 0.141(3) Uani 1 1 d D U . . .
C35 C 0.4664(8) 0.4472(6) 0.4285(6) 0.125(3) Uani 1 1 d D U . . .
H35A H 0.4218 0.4448 0.4659 0.150 Uiso 1 1 calc R U . . .
H35B H 0.4679 0.4906 0.4137 0.150 Uiso 1 1 calc R U . . .
C36 C 0.4230(10) 0.4100(6) 0.3786(7) 0.160(4) Uani 1 1 d D U . . .
H36A H 0.4142 0.4335 0.3373 0.192 Uiso 1 1 calc R U . . .
H36B H 0.3508 0.3946 0.3883 0.192 Uiso 1 1 calc R U . . .
C37 C 0.4965(10) 0.3591(7) 0.3728(8) 0.174(5) Uani 1 1 d D U . . .
H37A H 0.4575 0.3194 0.3754 0.209 Uiso 1 1 calc R U . . .
H37B H 0.5287 0.3610 0.3305 0.209 Uiso 1 1 calc R U . . .
C38 C 0.5763(11) 0.3643(6) 0.4236(7) 0.158(4) Uani 1 1 d D U . . .
H38A H 0.6484 0.3550 0.4084 0.190 Uiso 1 1 calc R U . . .
H38B H 0.5626 0.3350 0.4587 0.190 Uiso 1 1 calc R U . . .
O11 O 0.7101(5) 0.1536(4) 0.5252(2) 0.119(3) Uani 1 1 d . . . . .
C39 C 0.6263(8) 0.1736(6) 0.4797(4) 0.132(5) Uani 1 1 d . . . . .
H39A H 0.5994 0.2145 0.4925 0.159 Uiso 1 1 calc R U . . .
H39B H 0.5649 0.1441 0.4775 0.159 Uiso 1 1 calc R U . . .
C40 C 0.6698(7) 0.1776(5) 0.4185(4) 0.101(3) Uani 1 1 d . . . . .
H40A H 0.6984 0.2194 0.4113 0.122 Uiso 1 1 calc R U . . .
H40B H 0.6138 0.1675 0.3826 0.122 Uiso 1 1 calc R U . . .
C41 C 0.7580(8) 0.1316(6) 0.4227(4) 0.114(4) Uani 1 1 d . . . . .
H41A H 0.7327 0.0924 0.4020 0.137 Uiso 1 1 calc R U . . .
H41B H 0.8210 0.1469 0.4009 0.137 Uiso 1 1 calc R U . . .
C42 C 0.7870(7) 0.1232(5) 0.4924(3) 0.093(3) Uani 1 1 d . . . . .
H42A H 0.7878 0.0788 0.5035 0.112 Uiso 1 1 calc R U . . .
H42B H 0.8602 0.1404 0.5049 0.112 Uiso 1 1 calc R U . . .


_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 S1 2.2898(12) . ?
Co1 S2 2.2948(13) . ?
Co1 S3 2.2949(14) . ?
Co1 S4 2.2987(14) . ?
S1 C1 1.730(5) . ?
S2 C6 1.727(5) . ?
S3 C11 1.727(5) . ?
S4 C16 1.727(5) . ?
N1 H1 0.8800 . ?
N1 C1 1.345(5) . ?
N1 C5 1.345(7) . ?
N2 H2 0.8800 . ?
N2 C6 1.350(6) . ?
N2 C10 1.344(6) . ?
N3 H3 0.8800 . ?
N3 C11 1.348(6) . ?
N3 C15 1.346(6) . ?
N4 H4 0.8800 . ?
N4 C16 1.348(6) . ?
N4 C20 1.350(6) . ?
C1 C2 1.386(7) . ?
C2 H2A 0.9500 . ?
C2 C3 1.380(8) . ?
C3 H3A 0.9500 . ?
C3 C4 1.386(7) . ?
C4 H4A 0.9500 . ?
C4 C5 1.359(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.393(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.364(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.398(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.344(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.359(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.361(7) . ?
C20 H20 0.9500 . ?
S5 O1 1.442(3) . ?
S5 O2 1.441(3) . ?
S5 O3 1.428(3) . ?
S5 C21 1.828(6) . ?
F1 C21 1.309(7) . ?
F2 C21 1.335(7) . ?
F3 C21 1.323(8) . ?
S6 O4 1.439(4) . ?
S6 O5 1.433(4) . ?
S6 O6 1.432(4) . ?
S6 C22 1.814(6) . ?
F4 C22 1.324(7) . ?
F5 C22 1.336(8) . ?
F6 C22 1.325(7) . ?
O7 C23 1.440(7) . ?
O7 C26 1.442(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.490(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.498(11) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.461(10) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
O8 C27 1.414(9) . ?
O8 C30 1.401(10) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.435(12) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.471(15) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.411(12) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
O9 C31 1.427(8) . ?
O9 C34 1.420(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.491(10) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.537(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.488(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
O10 C35 1.418(11) . ?
O10 C38 1.428(13) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.376(11) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.441(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.375(12) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
O11 C39 1.400(8) . ?
O11 C42 1.381(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.419(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.473(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.461(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?

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
S1 Co1 S2 116.66(5) . . ?
S1 Co1 S3 121.83(6) . . ?
S1 Co1 S4 91.26(5) . . ?
S2 Co1 S3 90.13(5) . . ?
S2 Co1 S4 121.95(6) . . ?
S3 Co1 S4 118.06(5) . . ?
C1 S1 Co1 108.13(15) . . ?
C6 S2 Co1 106.76(15) . . ?
C11 S3 Co1 107.23(17) . . ?
C16 S4 Co1 107.91(16) . . ?
C1 N1 H1 118.2 . . ?
C1 N1 C5 123.6(4) . . ?
C5 N1 H1 118.2 . . ?
C6 N2 H2 118.2 . . ?
C10 N2 H2 118.2 . . ?
C10 N2 C6 123.6(4) . . ?
C11 N3 H3 117.9 . . ?
C15 N3 H3 117.9 . . ?
C15 N3 C11 124.1(4) . . ?
C16 N4 H4 118.0 . . ?
C16 N4 C20 124.1(4) . . ?
C20 N4 H4 118.0 . . ?
N1 C1 S1 116.4(4) . . ?
N1 C1 C2 117.5(4) . . ?
C2 C1 S1 126.1(3) . . ?
C1 C2 H2A 120.1 . . ?
C3 C2 C1 119.8(4) . . ?
C3 C2 H2A 120.1 . . ?
C2 C3 H3A 119.7 . . ?
C2 C3 C4 120.6(5) . . ?
C4 C3 H3A 119.7 . . ?
C3 C4 H4A 120.9 . . ?
C5 C4 C3 118.2(5) . . ?
C5 C4 H4A 120.9 . . ?
N1 C5 C4 120.3(4) . . ?
N1 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
N2 C6 S2 117.2(3) . . ?
N2 C6 C7 116.8(4) . . ?
C7 C6 S2 126.0(4) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.3(5) . . ?
C8 C7 H7 119.9 . . ?
C7 C8 H8 119.8 . . ?
C7 C8 C9 120.5(5) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 120.9 . . ?
C10 C9 C8 118.3(5) . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 120.5(5) . . ?
N2 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
N3 C11 S3 116.8(3) . . ?
N3 C11 C12 116.7(4) . . ?
C12 C11 S3 126.5(4) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.3(5) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(5) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 121.0 . . ?
C15 C14 C13 118.0(5) . . ?
C15 C14 H14 121.0 . . ?
N3 C15 C14 120.2(5) . . ?
N3 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
N4 C16 S4 117.0(3) . . ?
N4 C16 C17 116.7(4) . . ?
C17 C16 S4 126.3(4) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(5) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.7 . . ?
C17 C18 C19 120.7(5) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.6(5) . . ?
C20 C19 H19 120.7 . . ?
N4 C20 C19 119.7(5) . . ?
N4 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
O1 S5 C21 104.3(3) . . ?
O2 S5 O1 114.0(2) . . ?
O2 S5 C21 103.5(3) . . ?
O3 S5 O1 114.6(2) . . ?
O3 S5 O2 115.4(2) . . ?
O3 S5 C21 102.9(3) . . ?
F1 C21 S5 111.7(4) . . ?
F1 C21 F2 108.3(5) . . ?
F1 C21 F3 109.3(6) . . ?
F2 C21 S5 109.5(4) . . ?
F3 C21 S5 110.2(5) . . ?
F3 C21 F2 107.7(5) . . ?
O4 S6 C22 103.7(3) . . ?
O5 S6 O4 113.8(2) . . ?
O5 S6 C22 104.0(3) . . ?
O6 S6 O4 115.1(2) . . ?
O6 S6 O5 115.4(2) . . ?
O6 S6 C22 102.6(3) . . ?
F4 C22 S6 110.9(5) . . ?
F4 C22 F5 108.3(5) . . ?
F4 C22 F6 107.3(5) . . ?
F5 C22 S6 110.9(4) . . ?
F6 C22 S6 111.6(5) . . ?
F6 C22 F5 107.7(6) . . ?
C23 O7 C26 107.9(4) . . ?
O7 C23 H23A 110.3 . . ?
O7 C23 H23B 110.3 . . ?
O7 C23 C24 107.1(5) . . ?
H23A C23 H23B 108.6 . . ?
C24 C23 H23A 110.3 . . ?
C24 C23 H23B 110.3 . . ?
C23 C24 H24A 111.0 . . ?
C23 C24 H24B 111.0 . . ?
C23 C24 C25 103.9(5) . . ?
H24A C24 H24B 109.0 . . ?
C25 C24 H24A 111.0 . . ?
C25 C24 H24B 111.0 . . ?
C24 C25 H25A 111.1 . . ?
C24 C25 H25B 111.1 . . ?
H25A C25 H25B 109.0 . . ?
C26 C25 C24 103.4(6) . . ?
C26 C25 H25A 111.1 . . ?
C26 C25 H25B 111.1 . . ?
O7 C26 C25 105.7(6) . . ?
O7 C26 H26A 110.6 . . ?
O7 C26 H26B 110.6 . . ?
C25 C26 H26A 110.6 . . ?
C25 C26 H26B 110.6 . . ?
H26A C26 H26B 108.7 . . ?
C30 O8 C27 107.8(6) . . ?
O8 C27 H27A 110.2 . . ?
O8 C27 H27B 110.2 . . ?
O8 C27 C28 107.6(7) . . ?
H27A C27 H27B 108.5 . . ?
C28 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
C27 C28 H28A 110.9 . . ?
C27 C28 H28B 110.9 . . ?
C27 C28 C29 104.2(8) . . ?
H28A C28 H28B 108.9 . . ?
C29 C28 H28A 110.9 . . ?
C29 C28 H28B 110.9 . . ?
C28 C29 H29A 110.6 . . ?
C28 C29 H29B 110.6 . . ?
H29A C29 H29B 108.7 . . ?
C30 C29 C28 105.7(10) . . ?
C30 C29 H29A 110.6 . . ?
C30 C29 H29B 110.6 . . ?
O8 C30 C29 109.0(8) . . ?
O8 C30 H30A 109.9 . . ?
O8 C30 H30B 109.9 . . ?
C29 C30 H30A 109.9 . . ?
C29 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C34 O9 C31 105.2(5) . . ?
O9 C31 H31A 110.4 . . ?
O9 C31 H31B 110.4 . . ?
O9 C31 C32 106.8(6) . . ?
H31A C31 H31B 108.6 . . ?
C32 C31 H31A 110.4 . . ?
C32 C31 H31B 110.4 . . ?
C31 C32 H32A 111.0 . . ?
C31 C32 H32B 111.0 . . ?
C31 C32 C33 103.9(6) . . ?
H32A C32 H32B 109.0 . . ?
C33 C32 H32A 111.0 . . ?
C33 C32 H32B 111.0 . . ?
C32 C33 H33A 110.9 . . ?
C32 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
C34 C33 C32 104.3(6) . . ?
C34 C33 H33A 110.9 . . ?
C34 C33 H33B 110.9 . . ?
O9 C34 C33 106.7(6) . . ?
O9 C34 H34A 110.4 . . ?
O9 C34 H34B 110.4 . . ?
C33 C34 H34A 110.4 . . ?
C33 C34 H34B 110.4 . . ?
H34A C34 H34B 108.6 . . ?
C35 O10 C38 105.2(9) . . ?
O10 C35 H35A 110.2 . . ?
O10 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
C36 C35 O10 107.6(9) . . ?
C36 C35 H35A 110.2 . . ?
C36 C35 H35B 110.2 . . ?
C35 C36 H36A 110.1 . . ?
C35 C36 H36B 110.1 . . ?
C35 C36 C37 107.9(10) . . ?
H36A C36 H36B 108.4 . . ?
C37 C36 H36A 110.1 . . ?
C37 C36 H36B 110.1 . . ?
C36 C37 H37A 110.4 . . ?
C36 C37 H37B 110.4 . . ?
H37A C37 H37B 108.6 . . ?
C38 C37 C36 106.6(11) . . ?
C38 C37 H37A 110.4 . . ?
C38 C37 H37B 110.4 . . ?
O10 C38 H38A 110.3 . . ?
O10 C38 H38B 110.3 . . ?
C37 C38 O10 107.3(10) . . ?
C37 C38 H38A 110.3 . . ?
C37 C38 H38B 110.3 . . ?
H38A C38 H38B 108.5 . . ?
C42 O11 C39 108.7(5) . . ?
O11 C39 H39A 110.3 . . ?
O11 C39 H39B 110.3 . . ?
O11 C39 C40 107.3(7) . . ?
H39A C39 H39B 108.5 . . ?
C40 C39 H39A 110.3 . . ?
C40 C39 H39B 110.3 . . ?
C39 C40 H40A 110.9 . . ?
C39 C40 H40B 110.9 . . ?
C39 C40 C41 104.2(8) . . ?
H40A C40 H40B 108.9 . . ?
C41 C40 H40A 110.9 . . ?
C41 C40 H40B 110.9 . . ?
C40 C41 H41A 110.8 . . ?
C40 C41 H41B 110.8 . . ?
H41A C41 H41B 108.9 . . ?
C42 C41 C40 104.8(7) . . ?
C42 C41 H41A 110.8 . . ?
C42 C41 H41B 110.8 . . ?
O11 C42 C41 107.6(7) . . ?
O11 C42 H42A 110.2 . . ?
O11 C42 H42B 110.2 . . ?
C41 C42 H42A 110.2 . . ?
C41 C42 H42B 110.2 . . ?
H42A C42 H42B 108.5 . . ?

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 S1 C1 N1 170.3(3) . . . . ?
Co1 S1 C1 C2 -12.4(5) . . . . ?
Co1 S2 C6 N2 -154.9(3) . . . . ?
Co1 S2 C6 C7 26.2(5) . . . . ?
Co1 S3 C11 N3 -154.7(4) . . . . ?
Co1 S3 C11 C12 26.0(5) . . . . ?
Co1 S4 C16 N4 170.4(3) . . . . ?
Co1 S4 C16 C17 -11.3(5) . . . . ?
S1 C1 C2 C3 -179.1(5) . . . . ?
S2 C6 C7 C8 177.5(4) . . . . ?
S3 C11 C12 C13 179.2(4) . . . . ?
S4 C16 C17 C18 -179.6(5) . . . . ?
N1 C1 C2 C3 -1.8(9) . . . . ?
N2 C6 C7 C8 -1.4(7) . . . . ?
N3 C11 C12 C13 -0.1(8) . . . . ?
N4 C16 C17 C18 -1.3(8) . . . . ?
C1 N1 C5 C4 0.6(8) . . . . ?
C1 C2 C3 C4 1.8(10) . . . . ?
C2 C3 C4 C5 -0.6(10) . . . . ?
C3 C4 C5 N1 -0.6(9) . . . . ?
C5 N1 C1 S1 178.2(4) . . . . ?
C5 N1 C1 C2 0.7(8) . . . . ?
C6 N2 C10 C9 -1.4(8) . . . . ?
C6 C7 C8 C9 1.0(9) . . . . ?
C7 C8 C9 C10 -0.7(9) . . . . ?
C8 C9 C10 N2 0.9(9) . . . . ?
C10 N2 C6 S2 -177.3(4) . . . . ?
C10 N2 C6 C7 1.6(7) . . . . ?
C11 N3 C15 C14 -0.6(9) . . . . ?
C11 C12 C13 C14 -0.1(9) . . . . ?
C12 C13 C14 C15 -0.1(9) . . . . ?
C13 C14 C15 N3 0.4(9) . . . . ?
C15 N3 C11 S3 -179.0(5) . . . . ?
C15 N3 C11 C12 0.5(8) . . . . ?
C16 N4 C20 C19 -0.7(8) . . . . ?
C16 C17 C18 C19 0.7(9) . . . . ?
C17 C18 C19 C20 0.1(9) . . . . ?
C18 C19 C20 N4 -0.1(9) . . . . ?
C20 N4 C16 S4 179.8(4) . . . . ?
C20 N4 C16 C17 1.4(8) . . . . ?
O1 S5 C21 F1 55.2(5) . . . . ?
O1 S5 C21 F2 175.2(4) . . . . ?
O1 S5 C21 F3 -66.4(5) . . . . ?
O2 S5 C21 F1 -64.3(5) . . . . ?
O2 S5 C21 F2 55.6(4) . . . . ?
O2 S5 C21 F3 174.0(4) . . . . ?
O3 S5 C21 F1 175.2(5) . . . . ?
O3 S5 C21 F2 -64.8(4) . . . . ?
O3 S5 C21 F3 53.5(5) . . . . ?
O4 S6 C22 F4 -59.4(5) . . . . ?
O4 S6 C22 F5 -179.8(4) . . . . ?
O4 S6 C22 F6 60.1(5) . . . . ?
O5 S6 C22 F4 -178.7(4) . . . . ?
O5 S6 C22 F5 60.9(5) . . . . ?
O5 S6 C22 F6 -59.2(5) . . . . ?
O6 S6 C22 F4 60.7(5) . . . . ?
O6 S6 C22 F5 -59.7(5) . . . . ?
O6 S6 C22 F6 -179.8(5) . . . . ?
O7 C23 C24 C25 17.4(8) . . . . ?
C23 O7 C26 C25 -24.1(7) . . . . ?
C23 C24 C25 C26 -31.5(9) . . . . ?
C24 C25 C26 O7 34.4(9) . . . . ?
C26 O7 C23 C24 3.7(7) . . . . ?
O8 C27 C28 C29 22.5(13) . . . . ?
C27 O8 C30 C29 -1.7(13) . . . . ?
C27 C28 C29 C30 -23.2(15) . . . . ?
C28 C29 C30 O8 15.7(15) . . . . ?
C30 O8 C27 C28 -13.4(11) . . . . ?
O9 C31 C32 C33 21.0(9) . . . . ?
C31 O9 C34 C33 36.0(8) . . . . ?
C31 C32 C33 C34 0.6(9) . . . . ?
C32 C33 C34 O9 -22.1(9) . . . . ?
C34 O9 C31 C32 -35.7(8) . . . . ?
O10 C35 C36 C37 9.3(18) . . . . ?
C35 O10 C38 C37 24.0(16) . . . . ?
C35 C36 C37 C38 6(2) . . . . ?
C36 C37 C38 O10 -18.4(19) . . . . ?
C38 O10 C35 C36 -20.2(15) . . . . ?
O11 C39 C40 C41 27.6(13) . . . . ?
C39 O11 C42 C41 7.9(13) . . . . ?
C39 C40 C41 C42 -22.3(13) . . . . ?
C40 C41 C42 O11 9.2(13) . . . . ?
C42 O11 C39 C40 -22.7(14) . . . . ?

_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
;
