# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_l10316
_database_code_depnum_ccdc_archive 'CCDC 2053835'
loop_
_audit_author_name
_audit_author_address
'Liviu Mirica'
;University of Illinois at Urbana Champaign
United States of America
;
_audit_update_record             
;
2021-01-04 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H20 N4 Ni S2, 2(C F3 O3 S)'
_chemical_formula_sum            'C20 H20 F6 N4 Ni O6 S4'
_chemical_formula_weight         713.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.1552(4)
_cell_length_b                   22.3576(7)
_cell_length_c                   11.9838(4)
_cell_angle_alpha                90
_cell_angle_beta                 112.8623(15)
_cell_angle_gamma                90
_cell_volume                     2754.00(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9951
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      39.62

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.297
_exptl_crystal_size_mid          0.253
_exptl_crystal_size_min          0.235
_exptl_absorpt_coefficient_mu    1.093
_shelx_estimated_absorpt_T_min   0.737
_shelx_estimated_absorpt_T_max   0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7354
_exptl_absorpt_correction_T_max  0.8028
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74511
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.822
_diffrn_reflns_theta_max         40.328
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             17300
_reflns_number_gt                12323
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
  
All  H atoms were positioned geometrically and refined using a 
riding model with C---H = 0.95--0.99 Å and with Uiso(H) 
= 1.2 (1.5 for methyl groups) times Ueq(C). 
  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0352P)²+0.5624P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17300
_refine_ls_number_parameters     372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0383
_refine_ls_wR_factor_ref         0.0896
_refine_ls_wR_factor_gt          0.0791
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
Ni1 Ni 0.50163(2) 0.70787(2) 0.64188(2) 0.01019(3) Uani 1 1 d . . . . .
S1 S 0.27641(3) 0.70068(2) 0.51647(3) 0.01378(5) Uani 1 1 d . . . . .
S2 S 0.72668(3) 0.69044(2) 0.76315(2) 0.01227(5) Uani 1 1 d . . . . .
N1 N 0.46949(9) 0.63465(4) 0.73242(8) 0.01088(14) Uani 1 1 d . . . . .
N2 N 0.52623(9) 0.64595(4) 0.52535(8) 0.01039(14) Uani 1 1 d . . . . .
N3 N 0.46488(10) 0.76686(4) 0.75684(9) 0.01557(17) Uani 1 1 d . . . . .
N4 N 0.54289(10) 0.77657(4) 0.55061(9) 0.01555(17) Uani 1 1 d . . . . .
C1 C 0.56970(10) 0.60402(5) 0.81308(9) 0.01154(16) Uani 1 1 d . . . . .
C2 C 0.54980(12) 0.55219(5) 0.86755(10) 0.01522(19) Uani 1 1 d . . . . .
H2 H 0.6217 0.5306 0.9229 0.018 Uiso 1 1 calc R U . . .
C3 C 0.42408(12) 0.53241(5) 0.84020(11) 0.0177(2) Uani 1 1 d . . . . .
H3 H 0.4086 0.4977 0.8783 0.021 Uiso 1 1 calc R U . . .
C4 C 0.32092(12) 0.56372(5) 0.75669(11) 0.01588(19) Uani 1 1 d . . . . .
H4 H 0.2339 0.5508 0.7366 0.019 Uiso 1 1 calc R U . . .
C5 C 0.34726(10) 0.61442(5) 0.70292(9) 0.01241(17) Uani 1 1 d . . . . .
C6 C 0.23551(11) 0.64832(6) 0.61129(11) 0.0175(2) Uani 1 1 d . . . . .
H6A H 0.1905 0.6705 0.6551 0.021 Uiso 1 1 calc R U . . .
H6B H 0.1729 0.6189 0.5581 0.021 Uiso 1 1 calc R U . . .
C7 C 0.29424(11) 0.65352(5) 0.40151(10) 0.01502(19) Uani 1 1 d . . . . .
H7A H 0.2237 0.6234 0.3767 0.018 Uiso 1 1 calc R U . . .
H7B H 0.2823 0.6785 0.3298 0.018 Uiso 1 1 calc R U . . .
C8 C 0.42181(11) 0.62142(5) 0.43810(9) 0.01225(17) Uani 1 1 d . . . . .
C9 C 0.43183(13) 0.56948(5) 0.37856(11) 0.0178(2) Uani 1 1 d . . . . .
H9 H 0.3570 0.5521 0.3182 0.021 Uiso 1 1 calc R U . . .
C10 C 0.55331(14) 0.54364(5) 0.40913(11) 0.0201(2) Uani 1 1 d . . . . .
H10 H 0.5622 0.5075 0.3714 0.024 Uiso 1 1 calc R U . . .
C11 C 0.66169(12) 0.57067(5) 0.49480(10) 0.0166(2) Uani 1 1 d . . . . .
H11 H 0.7460 0.5543 0.5142 0.020 Uiso 1 1 calc R U . . .
C12 C 0.64485(11) 0.62207(5) 0.55183(9) 0.01189(17) Uani 1 1 d . . . . .
C13 C 0.75893(11) 0.65516(5) 0.64155(10) 0.01402(18) Uani 1 1 d . . . . .
H13A H 0.7868 0.6863 0.5979 0.017 Uiso 1 1 calc R U . . .
H13B H 0.8321 0.6268 0.6772 0.017 Uiso 1 1 calc R U . . .
C14 C 0.70661(11) 0.62709(5) 0.84826(10) 0.01469(18) Uani 1 1 d . . . . .
H14A H 0.7613 0.5939 0.8398 0.018 Uiso 1 1 calc R U . . .
H14B H 0.7405 0.6383 0.9350 0.018 Uiso 1 1 calc R U . . .
C15 C 0.43584(11) 0.79839(5) 0.81715(10) 0.01340(17) Uani 1 1 d . . . . .
C16 C 0.39986(12) 0.83827(5) 0.89458(10) 0.0168(2) Uani 1 1 d . . . . .
H16A H 0.3049 0.8399 0.8663 0.025 Uiso 1 1 calc R U . . .
H16B H 0.4338 0.8784 0.8917 0.025 Uiso 1 1 calc R U . . .
H16C H 0.4367 0.8234 0.9780 0.025 Uiso 1 1 calc R U . . .
C17 C 0.58068(12) 0.80949(5) 0.49976(11) 0.0175(2) Uani 1 1 d . . . . .
C18 C 0.62953(17) 0.85152(7) 0.43500(14) 0.0304(3) Uani 1 1 d . . . . .
H18A H 0.6554 0.8298 0.3769 0.046 Uiso 1 1 calc R U . . .
H18B H 0.7050 0.8728 0.4928 0.046 Uiso 1 1 calc R U . . .
H18C H 0.5612 0.8804 0.3916 0.046 Uiso 1 1 calc R U . . .
S4 S 1.05414(3) 0.50278(2) 0.27091(3) 0.01504(5) Uani 1 1 d . . . . .
F4 F 0.82632(8) 0.55554(4) 0.17183(9) 0.0321(2) Uani 1 1 d . . . . .
F5 F 0.88115(9) 0.50543(5) 0.04647(8) 0.0364(2) Uani 1 1 d . . . . .
F6 F 0.97167(10) 0.59018(4) 0.11338(10) 0.0430(3) Uani 1 1 d . . . . .
O4 O 1.08667(10) 0.54659(4) 0.36627(9) 0.02310(19) Uani 1 1 d . . . . .
O5 O 0.98961(9) 0.44998(4) 0.28903(9) 0.02282(18) Uani 1 1 d . . . . .
O6 O 1.15413(9) 0.49150(5) 0.22559(9) 0.0252(2) Uani 1 1 d . . . . .
C20 C 0.92719(13) 0.54027(6) 0.14412(12) 0.0220(2) Uani 1 1 d . . . . .
S3 S 0.50036(3) 0.71474(2) 0.20133(2) 0.01293(5) Uani 1 1 d . . . . .
F1 F 0.65577(10) 0.66861(5) 0.10576(9) 0.0384(2) Uani 1 1 d . . . . .
F2 F 0.45732(9) 0.67978(4) -0.02022(7) 0.03055(19) Uani 1 1 d . . . . .
F3 F 0.50627(12) 0.60888(4) 0.11066(10) 0.0431(3) Uani 1 1 d . . . . .
O1 O 0.59246(10) 0.69505(5) 0.31702(8) 0.02326(19) Uani 1 1 d . . . . .
O2 O 0.36560(9) 0.70310(4) 0.17714(9) 0.01947(16) Uani 1 1 d . . . . .
O3 O 0.52554(9) 0.77349(4) 0.16488(9) 0.02068(17) Uani 1 1 d . . . . .
C19 C 0.53171(14) 0.66552(6) 0.09425(12) 0.0218(2) Uani 1 1 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
Ni1 N4 2.0392(10) . ?
Ni1 N2 2.0590(9) . ?
Ni1 N3 2.0602(10) . ?
Ni1 N1 2.0707(9) . ?
Ni1 S1 2.3796(3) . ?
Ni1 S2 2.3940(3) . ?
S1 C7 1.8060(12) . ?
S1 C6 1.8091(12) . ?
S2 C14 1.8094(11) . ?
S2 C13 1.8118(11) . ?
N1 C1 1.3467(14) . ?
N1 C5 1.3469(14) . ?
N2 C8 1.3434(14) . ?
N2 C12 1.3455(14) . ?
N3 C15 1.1428(14) . ?
N4 C17 1.1360(15) . ?
C1 C2 1.3894(15) . ?
C1 C14 1.5087(15) . ?
C2 C3 1.3830(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.3860(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.3905(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.5069(16) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.4992(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.3900(15) . ?
C9 C10 1.3851(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.3842(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.3868(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.5031(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.4514(15) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.4530(18) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
S4 O6 1.4400(10) . ?
S4 O4 1.4405(9) . ?
S4 O5 1.4422(9) . ?
S4 C20 1.8289(13) . ?
F4 C20 1.3354(16) . ?
F5 C20 1.3315(17) . ?
F6 C20 1.3302(16) . ?
S3 O1 1.4368(10) . ?
S3 O2 1.4398(9) . ?
S3 O3 1.4459(9) . ?
S3 C19 1.8244(13) . ?
F1 C19 1.3382(17) . ?
F2 C19 1.3369(15) . ?
F3 C19 1.3291(16) . ?

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
N4 Ni1 N2 91.46(4) . . ?
N4 Ni1 N3 91.23(4) . . ?
N2 Ni1 N3 175.96(4) . . ?
N4 Ni1 N1 176.03(4) . . ?
N2 Ni1 N1 85.39(3) . . ?
N3 Ni1 N1 92.04(4) . . ?
N4 Ni1 S1 96.61(3) . . ?
N2 Ni1 S1 84.97(3) . . ?
N3 Ni1 S1 91.72(3) . . ?
N1 Ni1 S1 85.54(3) . . ?
N4 Ni1 S2 92.65(3) . . ?
N2 Ni1 S2 85.27(3) . . ?
N3 Ni1 S2 97.61(3) . . ?
N1 Ni1 S2 84.69(3) . . ?
S1 Ni1 S2 166.703(11) . . ?
C7 S1 C6 103.35(6) . . ?
C7 S1 Ni1 96.84(4) . . ?
C6 S1 Ni1 96.26(4) . . ?
C14 S2 C13 102.67(5) . . ?
C14 S2 Ni1 98.02(4) . . ?
C13 S2 Ni1 94.11(4) . . ?
C1 N1 C5 119.40(9) . . ?
C1 N1 Ni1 120.91(7) . . ?
C5 N1 Ni1 119.45(7) . . ?
C8 N2 C12 119.83(9) . . ?
C8 N2 Ni1 119.91(7) . . ?
C12 N2 Ni1 119.00(7) . . ?
C15 N3 Ni1 175.34(10) . . ?
C17 N4 Ni1 169.69(10) . . ?
N1 C1 C2 121.45(10) . . ?
N1 C1 C14 119.64(9) . . ?
C2 C1 C14 118.88(10) . . ?
C3 C2 C1 119.20(10) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.38(10) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 118.73(11) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 H4 120.6 . . ?
N1 C5 C4 121.79(10) . . ?
N1 C5 C6 119.26(9) . . ?
C4 C5 C6 118.93(10) . . ?
C5 C6 S1 116.36(8) . . ?
C5 C6 H6A 108.2 . . ?
S1 C6 H6A 108.2 . . ?
C5 C6 H6B 108.2 . . ?
S1 C6 H6B 108.2 . . ?
H6A C6 H6B 107.4 . . ?
C8 C7 S1 115.45(8) . . ?
C8 C7 H7A 108.4 . . ?
S1 C7 H7A 108.4 . . ?
C8 C7 H7B 108.4 . . ?
S1 C7 H7B 108.4 . . ?
H7A C7 H7B 107.5 . . ?
N2 C8 C9 121.49(10) . . ?
N2 C8 C7 118.01(9) . . ?
C9 C8 C7 120.42(10) . . ?
C10 C9 C8 118.56(11) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
C11 C10 C9 119.80(11) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 118.74(11) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
N2 C12 C11 121.45(10) . . ?
N2 C12 C13 117.08(9) . . ?
C11 C12 C13 121.42(10) . . ?
C12 C13 S2 114.33(8) . . ?
C12 C13 H13A 108.7 . . ?
S2 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
S2 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C1 C14 S2 116.33(8) . . ?
C1 C14 H14A 108.2 . . ?
S2 C14 H14A 108.2 . . ?
C1 C14 H14B 108.2 . . ?
S2 C14 H14B 108.2 . . ?
H14A C14 H14B 107.4 . . ?
N3 C15 C16 179.54(14) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N4 C17 C18 179.78(17) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O6 S4 O4 115.15(6) . . ?
O6 S4 O5 114.75(6) . . ?
O4 S4 O5 115.07(6) . . ?
O6 S4 C20 103.31(6) . . ?
O4 S4 C20 102.86(6) . . ?
O5 S4 C20 103.27(6) . . ?
F6 C20 F5 107.78(12) . . ?
F6 C20 F4 107.18(11) . . ?
F5 C20 F4 107.07(11) . . ?
F6 C20 S4 111.28(9) . . ?
F5 C20 S4 111.83(9) . . ?
F4 C20 S4 111.46(10) . . ?
O1 S3 O2 115.99(6) . . ?
O1 S3 O3 114.82(6) . . ?
O2 S3 O3 114.43(6) . . ?
O1 S3 C19 103.49(6) . . ?
O2 S3 C19 102.70(6) . . ?
O3 S3 C19 102.86(6) . . ?
F3 C19 F2 107.21(12) . . ?
F3 C19 F1 107.79(11) . . ?
F2 C19 F1 107.35(11) . . ?
F3 C19 S3 111.13(9) . . ?
F2 C19 S3 111.45(9) . . ?
F1 C19 S3 111.69(10) . . ?

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
C5 N1 C1 C2 -0.60(15) . . . . ?
Ni1 N1 C1 C2 -175.04(8) . . . . ?
C5 N1 C1 C14 -178.85(9) . . . . ?
Ni1 N1 C1 C14 6.71(13) . . . . ?
N1 C1 C2 C3 -1.42(17) . . . . ?
C14 C1 C2 C3 176.84(10) . . . . ?
C1 C2 C3 C4 1.75(18) . . . . ?
C2 C3 C4 C5 -0.14(17) . . . . ?
C1 N1 C5 C4 2.30(15) . . . . ?
Ni1 N1 C5 C4 176.82(8) . . . . ?
C1 N1 C5 C6 -179.13(10) . . . . ?
Ni1 N1 C5 C6 -4.61(13) . . . . ?
C3 C4 C5 N1 -1.93(17) . . . . ?
C3 C4 C5 C6 179.49(11) . . . . ?
N1 C5 C6 S1 17.33(14) . . . . ?
C4 C5 C6 S1 -164.06(9) . . . . ?
C7 S1 C6 C5 80.40(10) . . . . ?
Ni1 S1 C6 C5 -18.18(9) . . . . ?
C6 S1 C7 C8 -80.15(9) . . . . ?
Ni1 S1 C7 C8 17.98(8) . . . . ?
C12 N2 C8 C9 3.81(16) . . . . ?
Ni1 N2 C8 C9 -163.27(8) . . . . ?
C12 N2 C8 C7 -172.94(9) . . . . ?
Ni1 N2 C8 C7 19.98(13) . . . . ?
S1 C7 C8 N2 -26.30(13) . . . . ?
S1 C7 C8 C9 156.91(9) . . . . ?
N2 C8 C9 C10 -1.35(17) . . . . ?
C7 C8 C9 C10 175.32(11) . . . . ?
C8 C9 C10 C11 -1.87(18) . . . . ?
C9 C10 C11 C12 2.60(18) . . . . ?
C8 N2 C12 C11 -3.04(15) . . . . ?
Ni1 N2 C12 C11 164.16(8) . . . . ?
C8 N2 C12 C13 174.13(9) . . . . ?
Ni1 N2 C12 C13 -18.67(12) . . . . ?
C10 C11 C12 N2 -0.16(17) . . . . ?
C10 C11 C12 C13 -177.21(11) . . . . ?
N2 C12 C13 S2 36.16(12) . . . . ?
C11 C12 C13 S2 -146.67(9) . . . . ?
C14 S2 C13 C12 68.34(9) . . . . ?
Ni1 S2 C13 C12 -30.84(8) . . . . ?
N1 C1 C14 S2 -7.54(14) . . . . ?
C2 C1 C14 S2 174.16(8) . . . . ?
C13 S2 C14 C1 -91.63(9) . . . . ?
Ni1 S2 C14 C1 4.45(9) . . . . ?
O6 S4 C20 F6 -58.92(12) . . . . ?
O4 S4 C20 F6 61.20(12) . . . . ?
O5 S4 C20 F6 -178.77(10) . . . . ?
O6 S4 C20 F5 61.67(11) . . . . ?
O4 S4 C20 F5 -178.20(10) . . . . ?
O5 S4 C20 F5 -58.18(11) . . . . ?
O6 S4 C20 F4 -178.51(9) . . . . ?
O4 S4 C20 F4 -58.39(10) . . . . ?
O5 S4 C20 F4 61.64(10) . . . . ?
O1 S3 C19 F3 63.48(12) . . . . ?
O2 S3 C19 F3 -57.58(11) . . . . ?
O3 S3 C19 F3 -176.68(10) . . . . ?
O1 S3 C19 F2 -177.00(10) . . . . ?
O2 S3 C19 F2 61.94(11) . . . . ?
O3 S3 C19 F2 -57.16(11) . . . . ?
O1 S3 C19 F1 -56.93(10) . . . . ?
O2 S3 C19 F1 -177.99(9) . . . . ?
O3 S3 C19 F1 62.91(10) . . . . ?

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
#C11 H11 S4  0.95 2.96 3.7030(12) 135.9 3_766 
#C13 H13A O3  0.99 2.62 3.2896(15) 124.7 4_676 
C4 H4 O5 0.95 2.39 3.3044(15) 161.2 3_666
C6 H6A O3 0.99 2.27 3.1816(15) 153.4 4_576
C7 H7A O4 0.99 2.27 3.2397(15) 166.2 1_455
C7 H7B O2 0.99 2.41 3.2794(15) 145.6 .
C9 H9 O6 0.95 2.50 3.4034(16) 159.6 1_455
C13 H13B O5 0.99 2.54 3.5033(15) 165.0 3_766
C14 H14A O6 0.99 2.39 3.3607(15) 165.5 3_766
C16 H16A O1 0.98 2.34 3.2713(16) 157.9 4_576
C16 H16B O4 0.98 2.49 3.4108(16) 155.8 4_576
C16 H16C O3 0.98 2.35 3.3206(15) 171.3 1_556
C18 H18C O5 0.98 2.54 3.3237(17) 136.4 2_655

_refine_diff_density_max         0.748
_refine_diff_density_min         -0.435
_refine_diff_density_rms         0.096



