# Supplementary Information (SI) for Dalton Transactions.
# 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_2hap-nin3o_auto
_database_code_depnum_ccdc_archive 'CCDC 2375818'
loop_
_audit_author_name
_audit_author_address
'Vincent Lynch'
;University of Texas
United States of America
;
_audit_update_record             
;
2024-08-05 deposited with the CCDC.	2024-10-11 downloaded from the CCDC.
;
_audit_creation_date             2022-06-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            'Ni(II)N3O OPhtbu NPyH Benzoic acid_OTf'
_chemical_name_systematic        
'[NiII (N-(ethyl-N?Me2)(Py)(2-t-ButPhOH)(BenzoicAc)(OTf)]'
_chemical_formula_moiety         'C29 H35 F3 N3 Ni O6 S, C H2 Cl2'
_chemical_formula_sum            'C30 H37 Cl2 F3 N3 Ni O6 S'
_chemical_formula_weight         754.29
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H37 N3 O6 F3 S Cl2 Ni'
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'
Cl Cl 0.3639 0.7018 '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'
Ni Ni -3.0029 0.5091 '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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   17.2655(3)
_cell_length_b                   11.9834(2)
_cell_length_c                   16.9887(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.252(2)
_cell_angle_gamma                90
_cell_volume                     3338.11(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17953
_cell_measurement_temperature    100.0(6)
_cell_measurement_theta_max      75.5710
_cell_measurement_theta_min      2.7170
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.447
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.641
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1564
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 8 1 0.0974
2 -8 -1 0.0974
-5 0 -8 0.0600
5 0 8 0.0300
-11 0 5 0.0350
11 0 -5 0.0350

_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.07
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.7622 7.6817 0.6893 0.0803 -0.9963 0.0292
1.7622 -7.6817 -0.6893 -0.0803 0.9963 -0.0292
-4.8775 -0.2441 -7.9187 -0.0005 -0.0534 -0.9986
4.8775 0.2441 7.9187 0.0005 0.0534 0.9986
-11.0520 0.2929 5.1060 0.9528 -0.1250 -0.2767
11.0520 -0.2929 -5.1060 -0.9528 0.1250 0.2767

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25771
_diffrn_reflns_point_group_measured_fraction_full 0.646
_diffrn_reflns_point_group_measured_fraction_max 0.618
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.269
_diffrn_reflns_theta_min         2.695
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -94.00 -12.00   0.50    3.00    --  -48.29 124.00 125.00  164
  2  ω     12.00  94.00   0.50    3.00    --   48.29-124.00  46.00  164
  3  ω     74.00 120.00   0.50    3.00    --   48.29 124.00 125.00   92
  4  ω     57.00 120.00   0.50    3.00    --   48.29 149.00 -70.00  126
  5  ω     26.00 109.00   0.50    3.00    --   48.29-149.00-117.00  166
  6  ω   -150.00 -75.00   0.50   11.00    -- -104.52-124.00  46.00  150
  7  ω    -95.00 -70.00   0.50   11.00    -- -104.52 124.00 125.00   50
  8  ω   -129.00 -77.00   0.50   11.00    -- -104.52 149.00 -70.00  104
  9  ω     75.00 140.00   0.50   11.00    --  104.52 124.00 125.00  130
 10  ω     47.00  72.00   0.50   11.00    --  104.52-124.00  46.00   50
 11  ω     59.00 129.00   0.50   11.00    --  104.52-149.00-117.00  140
 12  ω   -119.00 -82.00   0.50    3.00    --  -48.29 -57.00 -90.00   74
 13  ω   -118.00 -85.00   0.50    3.00    --  -48.29 -57.00 120.00   66
 14  ω     82.00 120.00   0.50    3.00    --   48.29  57.00 150.00   76
 15  ω   -176.00-102.00   0.50   11.00    -- -104.52-125.00 120.00  148
 16  ω   -177.00-101.00   0.50   11.00    -- -104.52 -77.00  60.00  152
 17  ω   -111.00 -32.00   0.50   11.00    -- -104.52  77.00 -30.00  158
 18  ω    -74.00 -33.00   0.50   11.00    -- -104.52  61.00 -30.00   82
 19  ω   -176.00-100.00   0.50   11.00    -- -104.52 -77.00 150.00  152
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0671724000
_diffrn_orient_matrix_UB_12      -0.0086995000
_diffrn_orient_matrix_UB_13      0.0417035000
_diffrn_orient_matrix_UB_21      0.0100103000
_diffrn_orient_matrix_UB_22      -0.1278116000
_diffrn_orient_matrix_UB_23      0.0045132000
_diffrn_orient_matrix_UB_31      0.0649515000
_diffrn_orient_matrix_UB_32      0.0110053000
_diffrn_orient_matrix_UB_33      0.0857572000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.301
_reflns_Friedel_fraction_full    0.301
_reflns_Friedel_fraction_max     0.286
_reflns_number_gt                8319
_reflns_number_total             8632
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Shelxtl-Plus/XP, Bruker AXS, Inc. 2009'
_computing_publication_material  'Shelxtl-Plus, Bruker AXS, Inc. 2009'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     932
_refine_ls_number_reflns         8632
_refine_ls_number_restraints     669
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1070P)²+1.9703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1477
_refine_special_details          
'The two Ni complexes are nearly identical.  They differ primarily in the orientation of the triflate ions.  The triflate ions are disordered to a different extent in both complexes.  In the complex containing Ni1, the major component of the disordered triflate ion has an occupancy factor of 87%.  For the complex with Ni2, the major component has an occupancy factor of 69%  The complexes are related by a pseudo inversion center close to 3/8, 3/4, 3/4.'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.56(3)
 0.44(3)
2. 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
3. Restrained distances
 S3-C62
 1.85 with sigma of 0.03
 S2A-O11A
 1.44 with sigma of 0.03
 F7-F8
 2.23 with sigma of 0.02
 S2A-C61
 1.86 with sigma of 0.02
 S2-O11
 1.44 with sigma of 0.03
 F9-C61
 1.35 with sigma of 0.02
 F7-F9
 2.23 with sigma of 0.02
 F9-F8
 2.23 with sigma of 0.02
 F8-C61
 1.35 with sigma of 0.02
 F7-C61
 1.35 with sigma of 0.02
 S2A-O12A
 1.44 with sigma of 0.03
 S2-O12
 1.44 with sigma of 0.03
 F13-C62
 1.34 with sigma of 0.03
 F10-C62
 1.34 with sigma of 0.03
 F16-C62
 1.34 with sigma of 0.03
 F13-F10
 2.23 with sigma of 0.03
 F10-F16
 2.23 with sigma of 0.03
 F16-F13
 2.23 with sigma of 0.03
 O6A-S3
 1.44 with sigma of 0.03
4. Uiso/Uaniso restraints and constraints
F8 \\sim F6 \\sim F4 \\sim F5 \\sim F7 \\sim F9: within 2A with sigma of 0.01
and sigma for terminal atoms of 0.02 within 2A
F16 \\sim F10 \\sim F13: 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(O11) = Uanis(O11A)
Uanis(F6) = Uanis(F8)
Uanis(F5) = Uanis(F7)
Uanis(O5) = Uanis(F16)
Uanis(F13) = Uanis(F1)
Uanis(O6A) = Uanis(O6)
5. Others
 Sof(S2A)=Sof(F9)=Sof(F7)=Sof(F8)=Sof(C61)=Sof(O12A)=Sof(O11A)=1-FVAR(1)
 Sof(S2)=Sof(F4)=Sof(F5)=Sof(F6)=Sof(O11)=Sof(O12)=Sof(C58)=FVAR(1)
 Sof(S3)=Sof(F10)=Sof(C62)=Sof(F13)=Sof(F16)=Sof(O16)=Sof(O6A)=1-FVAR(2)
 Sof(S1)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(O5)=Sof(O6)=Sof(C29)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C14(H14A,H14B), C15(H15A,H15B), C35(H35A,H35B),
 C36(H36A,H36B), C43(H43A,H43B), C44(H44A,H44B), C59(H59A,H59B), C60(H60A,H60B)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C11(H11), C12(H12), C13(H13), C24(H24),
 C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31), C32(H32), C33(H33),
  C40(H40), C41(H41), C42(H42), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57)
6.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C48(H48A,
 H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C)
;
_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
Ni1 Ni 0.63739(5) 0.91972(7) 0.68058(5) 0.0282(2) Uani 1 1 d . U . . .
S1 S 0.66062(10) 0.79701(12) 0.51489(11) 0.0296(5) Uani 0.872(6) 1 d . U P A 1
F1 F 0.6317(3) 0.5818(4) 0.5166(4) 0.0519(12) Uani 0.872(6) 1 d . U P A 1
F2 F 0.7017(4) 0.6307(4) 0.4372(4) 0.0562(13) Uani 0.872(6) 1 d . U P A 1
F3 F 0.7579(3) 0.6251(4) 0.5694(3) 0.0490(11) Uani 0.872(6) 1 d . U P A 1
O1 O 0.5274(2) 0.9731(3) 0.5973(2) 0.0246(7) Uani 1 1 d . U . . .
O2 O 0.6901(2) 1.0432(3) 0.6264(2) 0.0311(7) Uani 1 1 d . U . . .
O3 O 0.5847(2) 1.1055(3) 0.5222(3) 0.0350(8) Uani 1 1 d . U . . .
O4 O 0.6479(2) 0.7983(3) 0.5969(3) 0.0339(8) Uani 1 1 d . U . . .
O5 O 0.5890(3) 0.8110(5) 0.4452(3) 0.0459(13) Uani 0.872(6) 1 d . U P A 1
O6 O 0.7320(8) 0.8566(6) 0.5113(7) 0.0411(17) Uani 0.872(6) 1 d . U P A 1
N1 N 0.5752(3) 0.8110(4) 0.7348(3) 0.0309(9) Uani 1 1 d . U . . .
N2 N 0.6251(3) 1.0233(4) 0.7737(3) 0.0345(10) Uani 1 1 d . U . . .
N3 N 0.7563(3) 0.8832(5) 0.7627(3) 0.0433(12) Uani 1 1 d . U . . .
C1 C 0.5498(3) 0.7083(4) 0.7073(3) 0.0331(11) Uani 1 1 d . U . . .
H1 H 0.566615 0.676923 0.663911 0.040 Uiso 1 1 calc R U . . .
C2 C 0.4994(3) 0.6463(5) 0.7406(4) 0.0364(11) Uani 1 1 d . U . . .
H2 H 0.483634 0.572602 0.721843 0.044 Uiso 1 1 calc R U . . .
C3 C 0.4729(3) 0.6940(5) 0.8013(4) 0.0385(12) Uani 1 1 d . U . . .
H3 H 0.436872 0.654351 0.823581 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4987(3) 0.7986(5) 0.8292(4) 0.0390(12) Uani 1 1 d . U . . .
H4 H 0.480435 0.832342 0.870776 0.047 Uiso 1 1 calc R U . . .
C5 C 0.5514(3) 0.8554(5) 0.7968(3) 0.0311(10) Uani 1 1 d . U . . .
C6 C 0.5877(4) 0.9658(5) 0.8301(3) 0.0377(12) Uani 1 1 d . U . . .
H6A H 0.544601 1.013970 0.838951 0.045 Uiso 1 1 calc R U . . .
H6B H 0.629767 0.954219 0.884494 0.045 Uiso 1 1 calc R U . . .
C7 C 0.5739(4) 1.1217(5) 0.7348(4) 0.0368(12) Uani 1 1 d . U . . .
H7A H 0.596522 1.156058 0.693695 0.044 Uiso 1 1 calc R U . . .
H7B H 0.575964 1.178020 0.777983 0.044 Uiso 1 1 calc R U . . .
C8 C 0.4856(3) 1.0885(4) 0.6921(4) 0.0318(11) Uani 1 1 d . U . . .
C9 C 0.4649(3) 1.0149(4) 0.6225(3) 0.0272(10) Uani 1 1 d . U . . .
C10 C 0.3849(3) 0.9842(4) 0.5811(3) 0.0293(10) Uani 1 1 d . U . . .
C11 C 0.3249(3) 1.0282(5) 0.6126(4) 0.0373(12) Uani 1 1 d . U . . .
H11 H 0.269348 1.009855 0.585974 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3448(4) 1.0983(5) 0.6820(4) 0.0426(14) Uani 1 1 d . U . . .
H12 H 0.303023 1.124760 0.702665 0.051 Uiso 1 1 calc R U . . .
C13 C 0.4244(4) 1.1291(5) 0.7206(4) 0.0394(12) Uani 1 1 d . U . . .
H13 H 0.437318 1.178283 0.766773 0.047 Uiso 1 1 calc R U . . .
C14 C 0.7105(4) 1.0546(6) 0.8172(4) 0.0473(15) Uani 1 1 d . U . . .
H14A H 0.713866 1.095942 0.868571 0.057 Uiso 1 1 calc R U . . .
H14B H 0.731395 1.103414 0.781328 0.057 Uiso 1 1 calc R U . . .
C15 C 0.7629(4) 0.9458(6) 0.8387(4) 0.0495(15) Uani 1 1 d . U . . .
H15A H 0.820640 0.965356 0.866928 0.059 Uiso 1 1 calc R U . . .
H15B H 0.743550 0.898992 0.876779 0.059 Uiso 1 1 calc R U . . .
C16 C 0.7681(4) 0.7639(7) 0.7809(5) 0.0548(18) Uani 1 1 d . U . . .
H16A H 0.728034 0.737935 0.806770 0.082 Uiso 1 1 calc R U . . .
H16B H 0.823286 0.751219 0.818814 0.082 Uiso 1 1 calc R U . . .
H16C H 0.761045 0.722740 0.729280 0.082 Uiso 1 1 calc R U . . .
C17 C 0.8226(3) 0.9185(7) 0.7286(4) 0.0505(17) Uani 1 1 d . U . . .
H17A H 0.812370 0.886685 0.673176 0.076 Uiso 1 1 calc R U . . .
H17B H 0.875238 0.891868 0.765148 0.076 Uiso 1 1 calc R U . . .
H17C H 0.823487 1.000118 0.725258 0.076 Uiso 1 1 calc R U . . .
C18 C 0.3620(3) 0.9064(4) 0.5052(4) 0.0305(10) Uani 1 1 d . U . . .
C19 C 0.2693(3) 0.8895(6) 0.4688(5) 0.0447(14) Uani 1 1 d . U . . .
H19A H 0.248501 0.856034 0.510760 0.067 Uiso 1 1 calc R U . . .
H19B H 0.257579 0.839971 0.420545 0.067 Uiso 1 1 calc R U . . .
H19C H 0.242864 0.961810 0.451720 0.067 Uiso 1 1 calc R U . . .
C20 C 0.4011(3) 0.7911(4) 0.5305(4) 0.0349(11) Uani 1 1 d . U . . .
H20A H 0.460640 0.797981 0.546862 0.052 Uiso 1 1 calc R U . . .
H20B H 0.382421 0.739705 0.483435 0.052 Uiso 1 1 calc R U . . .
H20C H 0.385282 0.762202 0.577158 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3909(3) 0.9557(5) 0.4352(4) 0.0360(11) Uani 1 1 d . U . . .
H21A H 0.372402 1.033227 0.424949 0.054 Uiso 1 1 calc R U . . .
H21B H 0.368111 0.911856 0.384505 0.054 Uiso 1 1 calc R U . . .
H21C H 0.450622 0.953397 0.451671 0.054 Uiso 1 1 calc R U . . .
C22 C 0.6600(3) 1.1027(4) 0.5647(3) 0.0290(10) Uani 1 1 d . U . . .
C23 C 0.7160(3) 1.1803(4) 0.5376(3) 0.0312(11) Uani 1 1 d . U . . .
C24 C 0.7997(4) 1.1586(6) 0.5645(4) 0.0430(13) Uani 1 1 d . U . . .
H24 H 0.820650 1.094939 0.597585 0.052 Uiso 1 1 calc R U . . .
C25 C 0.8524(4) 1.2317(6) 0.5420(4) 0.0507(16) Uani 1 1 d . U . . .
H25 H 0.909347 1.217055 0.558888 0.061 Uiso 1 1 calc R U . . .
C26 C 0.8212(4) 1.3261(6) 0.4950(4) 0.0500(16) Uani 1 1 d . U . . .
H26 H 0.857244 1.376617 0.481021 0.060 Uiso 1 1 calc R U . . .
C27 C 0.7380(4) 1.3473(5) 0.4681(4) 0.0437(14) Uani 1 1 d . U . . .
H27 H 0.717120 1.411606 0.435765 0.052 Uiso 1 1 calc R U . . .
C28 C 0.6849(4) 1.2730(5) 0.4892(4) 0.0375(12) Uani 1 1 d . U . . .
H28 H 0.627725 1.286167 0.470287 0.045 Uiso 1 1 calc R U . . .
C29 C 0.6889(4) 0.6509(5) 0.5091(4) 0.0354(13) Uani 0.872(6) 1 d . U P A 1
Ni2 Ni 0.11041(5) 0.56286(7) 0.82380(5) 0.0286(2) Uani 1 1 d . U . . .
S2 S 0.04073(14) 0.72161(18) 0.94720(15) 0.0259(6) Uani 0.692(7) 1 d D U P B 1
F4 F 0.1772(3) 0.7447(6) 1.0699(3) 0.0444(13) Uani 0.692(7) 1 d . U P B 1
F5 F 0.0791(4) 0.8460(6) 1.0799(4) 0.0481(15) Uani 0.692(7) 1 d . U P B 1
F6 F 0.1409(5) 0.8906(9) 0.9935(7) 0.056(2) Uani 0.692(7) 1 d . U P B 1
O7 O 0.2211(2) 0.5244(3) 0.9143(2) 0.0259(7) Uani 1 1 d . U . . .
O8 O 0.0589(2) 0.4425(3) 0.8809(2) 0.0321(8) Uani 1 1 d . U . . .
O9 O 0.1627(2) 0.3990(3) 0.9934(2) 0.0340(8) Uani 1 1 d . U . . .
O10 O 0.0911(2) 0.6895(3) 0.8987(3) 0.0343(8) Uani 1 1 d . U . . .
O11 O 0.0190(10) 0.6296(11) 0.9911(13) 0.036(2) Uani 0.692(7) 1 d D U P B 1
O12 O -0.0218(4) 0.7998(6) 0.9076(4) 0.0418(15) Uani 0.692(7) 1 d D U P B 1
N4 N 0.1721(3) 0.6716(4) 0.7696(3) 0.0318(9) Uani 1 1 d . U . . .
N5 N 0.1352(3) 0.4512(4) 0.7403(3) 0.0361(10) Uani 1 1 d . U . . .
N6 N -0.0072(3) 0.5791(5) 0.7318(3) 0.0413(11) Uani 1 1 d . U . . .
C30 C 0.1926(3) 0.7772(5) 0.7925(4) 0.0338(11) Uani 1 1 d . U . . .
H30 H 0.169777 0.811245 0.830718 0.041 Uiso 1 1 calc R U . . .
C31 C 0.2450(4) 0.8386(5) 0.7635(4) 0.0369(11) Uani 1 1 d . U . . .
H31 H 0.257834 0.913519 0.780983 0.044 Uiso 1 1 calc R U . . .
C32 C 0.2791(3) 0.7888(5) 0.7078(4) 0.0382(12) Uani 1 1 d . U . . .
H32 H 0.316514 0.828508 0.687583 0.046 Uiso 1 1 calc R U . . .
C33 C 0.2573(3) 0.6806(5) 0.6828(3) 0.0357(11) Uani 1 1 d . U . . .
H33 H 0.278949 0.645295 0.644192 0.043 Uiso 1 1 calc R U . . .
C34 C 0.2034(3) 0.6236(5) 0.7145(4) 0.0353(11) Uani 1 1 d . U . . .
C35 C 0.1747(4) 0.5082(5) 0.6841(4) 0.0400(12) Uani 1 1 d . U . . .
H35A H 0.135074 0.513164 0.627616 0.048 Uiso 1 1 calc R U . . .
H35B H 0.221671 0.463236 0.680880 0.048 Uiso 1 1 calc R U . . .
C36 C 0.1895(4) 0.3614(4) 0.7872(4) 0.0344(11) Uani 1 1 d . U . . .
H36A H 0.193569 0.301981 0.748152 0.041 Uiso 1 1 calc R U . . .
H36B H 0.165135 0.328220 0.827292 0.041 Uiso 1 1 calc R U . . .
C37 C 0.2732(3) 0.4030(4) 0.8328(4) 0.0338(11) Uani 1 1 d . U . . .
C38 C 0.2872(3) 0.4817(4) 0.8953(3) 0.0265(10) Uani 1 1 d . U . . .
C39 C 0.3664(3) 0.5173(4) 0.9410(3) 0.0286(10) Uani 1 1 d . U . . .
C40 C 0.4315(3) 0.4713(5) 0.9179(4) 0.0379(12) Uani 1 1 d . U . . .
H40 H 0.485789 0.493270 0.947107 0.046 Uiso 1 1 calc R U . . .
C41 C 0.4180(4) 0.3953(5) 0.8540(5) 0.0447(15) Uani 1 1 d . U . . .
H41 H 0.462821 0.366557 0.839152 0.054 Uiso 1 1 calc R U . . .
C42 C 0.3405(4) 0.3612(5) 0.8118(4) 0.0419(13) Uani 1 1 d . U . . .
H42 H 0.331963 0.308695 0.768000 0.050 Uiso 1 1 calc R U . . .
C43 C 0.0531(4) 0.4074(6) 0.6943(4) 0.0495(15) Uani 1 1 d . U . . .
H43A H 0.032236 0.360633 0.731242 0.059 Uiso 1 1 calc R U . . .
H43B H 0.055944 0.360973 0.647071 0.059 Uiso 1 1 calc R U . . .
C44 C -0.0033(4) 0.5059(7) 0.6629(4) 0.0528(16) Uani 1 1 d . U . . .
H44A H 0.016314 0.549626 0.623499 0.063 Uiso 1 1 calc R U . . .
H44B H -0.058743 0.478225 0.632812 0.063 Uiso 1 1 calc R U . . .
C45 C -0.0753(4) 0.5408(7) 0.7625(5) 0.0521(16) Uani 1 1 d . U . . .
H45A H -0.070726 0.577601 0.815321 0.078 Uiso 1 1 calc R U . . .
H45B H -0.071975 0.459795 0.770573 0.078 Uiso 1 1 calc R U . . .
H45C H -0.127784 0.560107 0.721736 0.078 Uiso 1 1 calc R U . . .
C46 C -0.0238(4) 0.6955(7) 0.7043(5) 0.0549(17) Uani 1 1 d . U . . .
H46A H 0.020199 0.723021 0.684464 0.082 Uiso 1 1 calc R U . . .
H46B H -0.026971 0.741645 0.750865 0.082 Uiso 1 1 calc R U . . .
H46C H -0.075717 0.699531 0.659338 0.082 Uiso 1 1 calc R U . . .
C47 C 0.3830(3) 0.6034(4) 1.0118(3) 0.0298(10) Uani 1 1 d . U . . .
C48 C 0.3503(4) 0.5585(5) 1.0800(4) 0.0375(12) Uani 1 1 d . U . . .
H48A H 0.371424 0.483081 1.095654 0.056 Uiso 1 1 calc R U . . .
H48B H 0.290552 0.556330 1.059353 0.056 Uiso 1 1 calc R U . . .
H48C H 0.367977 0.607541 1.128545 0.056 Uiso 1 1 calc R U . . .
C49 C 0.3421(4) 0.7140(4) 0.9792(4) 0.0352(11) Uani 1 1 d . U . . .
H49A H 0.283290 0.702420 0.954146 0.053 Uiso 1 1 calc R U . . .
H49B H 0.364894 0.743672 0.937418 0.053 Uiso 1 1 calc R U . . .
H49C H 0.351753 0.767266 1.025081 0.053 Uiso 1 1 calc R U . . .
C50 C 0.4745(3) 0.6263(6) 1.0508(4) 0.0455(14) Uani 1 1 d . U . . .
H50A H 0.495987 0.659641 1.009270 0.068 Uiso 1 1 calc R U . . .
H50B H 0.503013 0.556044 1.070564 0.068 Uiso 1 1 calc R U . . .
H50C H 0.482839 0.677825 1.097541 0.068 Uiso 1 1 calc R U . . .
C51 C 0.0888(3) 0.3910(4) 0.9476(3) 0.0272(10) Uani 1 1 d . U . . .
C52 C 0.0355(3) 0.3113(5) 0.9746(4) 0.0340(11) Uani 1 1 d . U . . .
C53 C -0.0493(4) 0.3244(6) 0.9458(4) 0.0440(13) Uani 1 1 d . U . . .
H53 H -0.072935 0.386791 0.912353 0.053 Uiso 1 1 calc R U . . .
C54 C -0.0989(4) 0.2455(6) 0.9666(5) 0.0518(16) Uani 1 1 d . U . . .
H54 H -0.156429 0.254178 0.946991 0.062 Uiso 1 1 calc R U . . .
C55 C -0.0653(5) 0.1554(6) 1.0151(5) 0.0544(17) Uani 1 1 d . U . . .
H55 H -0.099610 0.101771 1.028592 0.065 Uiso 1 1 calc R U . . .
C56 C 0.0188(4) 0.1423(5) 1.0444(4) 0.0475(15) Uani 1 1 d . U . . .
H56 H 0.042101 0.079670 1.077642 0.057 Uiso 1 1 calc R U . . .
C57 C 0.0686(4) 0.2217(5) 1.0247(4) 0.0361(12) Uani 1 1 d . U . . .
H57 H 0.126205 0.213999 1.046024 0.043 Uiso 1 1 calc R U . . .
C58 C 0.1131(5) 0.8051(7) 1.0270(5) 0.0356(17) Uani 0.692(7) 1 d . U P B 1
Cl1 Cl 0.78556(14) 0.68837(19) 0.24760(19) 0.0791(6) Uani 1 1 d . U . . .
Cl2 Cl 0.6608(3) 0.5265(4) 0.2408(2) 0.1392(17) Uani 1 1 d . U . . .
C59 C 0.7041(7) 0.6131(9) 0.1845(6) 0.076(2) Uani 1 1 d . U . . .
H59A H 0.722963 0.567415 0.145533 0.091 Uiso 1 1 calc R U . . .
H59B H 0.662147 0.665536 0.151491 0.091 Uiso 1 1 calc R U . . .
Cl3 Cl -0.04488(14) 0.1603(2) 0.7727(2) 0.0889(8) Uani 1 1 d . U . . .
Cl4 Cl 0.0930(3) 0.0302(3) 0.7695(2) 0.1262(14) Uani 1 1 d . U . . .
C60 C 0.0328(6) 0.0711(9) 0.8286(6) 0.077(3) Uani 1 1 d . U . . .
H60A H 0.066903 0.109709 0.879099 0.093 Uiso 1 1 calc R U . . .
H60B H 0.008552 0.004431 0.846071 0.093 Uiso 1 1 calc R U . . .
S2A S 0.0796(5) 0.6985(4) 0.9863(5) 0.0421(18) Uani 0.308(7) 1 d D U P B 2
F9 F -0.0137(7) 0.8710(13) 0.9324(9) 0.054(3) Uani 0.308(7) 1 d D U P B 2
F7 F 0.0465(9) 0.8659(15) 1.0682(9) 0.0481(15) Uani 0.308(7) 1 d D U P B 2
F8 F 0.1174(11) 0.910(3) 0.9831(17) 0.056(2) Uani 0.308(7) 1 d D U P B 2
C61 C 0.0554(11) 0.8476(14) 0.9924(11) 0.054(5) Uani 0.308(7) 1 d D U P B 2
O12A O 0.1526(11) 0.6858(17) 1.0553(12) 0.053(4) Uani 0.308(7) 1 d D U P B 2
O11A O 0.008(2) 0.648(3) 0.995(3) 0.036(2) Uani 0.308(7) 1 d D U P B 2
S3 S 0.7037(9) 0.7721(11) 0.5587(9) 0.043(4) Uani 0.128(6) 1 d D U P A 2
F10 F 0.662(2) 0.656(3) 0.419(2) 0.062(11) Uani 0.128(6) 1 d D U P A 2
C62 C 0.628(2) 0.695(3) 0.475(2) 0.054(13) Uani 0.128(6) 1 d D U P A 2
F13 F 0.604(2) 0.610(3) 0.511(2) 0.0519(12) Uani 0.128(6) 1 d D U P A 2
F16 F 0.566(2) 0.765(3) 0.439(2) 0.0459(13) Uani 0.128(6) 1 d D U P A 2
O16 O 0.767(2) 0.698(4) 0.596(3) 0.056(10) Uani 0.128(6) 1 d . U P A 2
O6A O 0.724(7) 0.869(5) 0.521(6) 0.0411(17) Uani 0.128(6) 1 d D 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
Ni1 O1 2.082(4) . ?
Ni1 O2 2.094(4) . ?
Ni1 O4 2.081(4) . ?
Ni1 N1 2.078(4) . ?
Ni1 N2 2.073(5) . ?
Ni1 N3 2.135(5) . ?
S1 O4 1.477(4) . ?
S1 O5 1.428(6) . ?
S1 O6 1.442(10) . ?
S1 C29 1.829(6) . ?
F1 C29 1.325(8) . ?
F2 C29 1.330(8) . ?
F3 C29 1.341(8) . ?
O1 C9 1.373(5) . ?
O2 C22 1.240(7) . ?
O3 C22 1.275(7) . ?
O4 S3 1.356(12) . ?
N1 C1 1.341(7) . ?
N1 C5 1.354(6) . ?
N2 C6 1.483(6) . ?
N2 C7 1.497(8) . ?
N2 C14 1.475(8) . ?
N3 C15 1.465(9) . ?
N3 C16 1.463(9) . ?
N3 C17 1.496(7) . ?
C1 H1 0.9500 . ?
C1 C2 1.392(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.365(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.381(7) . ?
C5 C6 1.497(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.521(8) . ?
C8 C9 1.427(7) . ?
C8 C13 1.382(7) . ?
C9 C10 1.389(8) . ?
C10 C11 1.409(6) . ?
C10 C18 1.539(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.400(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.375(9) . ?
C13 H13 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.563(10) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.538(7) . ?
C18 C20 1.538(7) . ?
C18 C21 1.545(7) . ?
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 . ?
C22 C23 1.513(6) . ?
C23 C24 1.398(8) . ?
C23 C28 1.386(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.399(8) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(11) . ?
C26 H26 0.9500 . ?
C26 C27 1.388(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.402(7) . ?
C28 H28 0.9500 . ?
Ni2 O7 2.094(4) . ?
Ni2 O8 2.086(4) . ?
Ni2 O10 2.074(4) . ?
Ni2 N4 2.072(4) . ?
Ni2 N5 2.090(5) . ?
Ni2 N6 2.149(5) . ?
S2 O10 1.426(4) . ?
S2 O11 1.445(16) . ?
S2 O12 1.429(7) . ?
S2 C58 1.828(8) . ?
F4 C58 1.332(10) . ?
F5 C58 1.311(9) . ?
F6 C58 1.332(12) . ?
O7 C38 1.378(5) . ?
O8 C51 1.251(7) . ?
O9 C51 1.274(6) . ?
O10 S2A 1.566(7) . ?
N4 C30 1.338(7) . ?
N4 C34 1.349(7) . ?
N5 C35 1.500(6) . ?
N5 C36 1.484(8) . ?
N5 C43 1.484(8) . ?
N6 C44 1.481(9) . ?
N6 C45 1.500(7) . ?
N6 C46 1.470(9) . ?
C30 H30 0.9500 . ?
C30 C31 1.372(7) . ?
C31 H31 0.9500 . ?
C31 C32 1.395(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.379(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.391(7) . ?
C34 C35 1.505(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.495(8) . ?
C37 C38 1.384(8) . ?
C37 C42 1.410(7) . ?
C38 C39 1.410(8) . ?
C39 C40 1.413(6) . ?
C39 C47 1.542(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.381(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.367(10) . ?
C42 H42 0.9500 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.516(11) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.536(7) . ?
C47 C49 1.523(7) . ?
C47 C50 1.534(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.494(7) . ?
C52 C53 1.401(8) . ?
C52 C57 1.377(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.392(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.372(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.387(11) . ?
C56 H56 0.9500 . ?
C56 C57 1.393(8) . ?
C57 H57 0.9500 . ?
Cl1 C59 1.731(11) . ?
Cl2 C59 1.731(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
Cl3 C60 1.745(11) . ?
Cl4 C60 1.728(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
S2A C61 1.846(17) . ?
S2A O12A 1.43(2) . ?
S2A O11A 1.42(3) . ?
F9 C61 1.334(18) . ?
F7 C61 1.360(18) . ?
F8 C61 1.353(19) . ?
S3 C62 1.84(3) . ?
S3 O16 1.40(4) . ?
S3 O6A 1.43(4) . ?
F10 C62 1.35(3) . ?
C62 F13 1.32(3) . ?
C62 F16 1.35(3) . ?

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 Ni1 O2 85.07(14) . . ?
O1 Ni1 N3 173.15(17) . . ?
O2 Ni1 N3 88.34(17) . . ?
O4 Ni1 O1 90.41(15) . . ?
O4 Ni1 O2 92.91(15) . . ?
O4 Ni1 N3 91.8(2) . . ?
N1 Ni1 O1 90.33(16) . . ?
N1 Ni1 O2 173.41(16) . . ?
N1 Ni1 O4 91.83(16) . . ?
N1 Ni1 N3 96.09(18) . . ?
N2 Ni1 O1 92.58(17) . . ?
N2 Ni1 O2 94.27(16) . . ?
N2 Ni1 O4 172.44(17) . . ?
N2 Ni1 N1 81.21(18) . . ?
N2 Ni1 N3 86.0(2) . . ?
O4 S1 C29 100.5(3) . . ?
O5 S1 O4 115.8(3) . . ?
O5 S1 O6 115.9(6) . . ?
O5 S1 C29 104.1(4) . . ?
O6 S1 O4 114.6(5) . . ?
O6 S1 C29 103.1(4) . . ?
C9 O1 Ni1 122.6(3) . . ?
C22 O2 Ni1 130.8(3) . . ?
S1 O4 Ni1 136.3(2) . . ?
S3 O4 Ni1 135.8(6) . . ?
C1 N1 Ni1 125.4(3) . . ?
C1 N1 C5 119.0(4) . . ?
C5 N1 Ni1 115.0(4) . . ?
C6 N2 Ni1 112.6(3) . . ?
C6 N2 C7 109.6(4) . . ?
C7 N2 Ni1 108.7(3) . . ?
C14 N2 Ni1 102.1(4) . . ?
C14 N2 C6 111.4(5) . . ?
C14 N2 C7 112.4(5) . . ?
C15 N3 Ni1 105.3(4) . . ?
C15 N3 C17 109.8(5) . . ?
C16 N3 Ni1 112.4(4) . . ?
C16 N3 C15 110.3(5) . . ?
C16 N3 C17 106.5(5) . . ?
C17 N3 Ni1 112.6(4) . . ?
N1 C1 H1 119.1 . . ?
N1 C1 C2 121.7(5) . . ?
C2 C1 H1 119.1 . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(5) . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 121.0(5) . . ?
N1 C5 C6 116.6(4) . . ?
C4 C5 C6 122.3(5) . . ?
N2 C6 C5 112.5(4) . . ?
N2 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C5 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N2 C7 H7A 109.3 . . ?
N2 C7 H7B 109.3 . . ?
N2 C7 C8 111.7(4) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.3 . . ?
C8 C7 H7B 109.3 . . ?
C9 C8 C7 120.7(4) . . ?
C13 C8 C7 120.2(5) . . ?
C13 C8 C9 119.1(5) . . ?
O1 C9 C8 117.8(4) . . ?
O1 C9 C10 119.9(4) . . ?
C10 C9 C8 122.3(4) . . ?
C9 C10 C11 116.2(5) . . ?
C9 C10 C18 122.6(4) . . ?
C11 C10 C18 121.3(5) . . ?
C10 C11 H11 119.0 . . ?
C12 C11 C10 121.9(5) . . ?
C12 C11 H11 119.0 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(5) . . ?
C13 C12 H12 119.8 . . ?
C8 C13 H13 120.1 . . ?
C12 C13 C8 119.9(5) . . ?
C12 C13 H13 120.1 . . ?
N2 C14 H14A 110.0 . . ?
N2 C14 H14B 110.0 . . ?
N2 C14 C15 108.6(5) . . ?
H14A C14 H14B 108.3 . . ?
C15 C14 H14A 110.0 . . ?
C15 C14 H14B 110.0 . . ?
N3 C15 C14 110.0(5) . . ?
N3 C15 H15A 109.7 . . ?
N3 C15 H15B 109.7 . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N3 C16 H16A 109.5 . . ?
N3 C16 H16B 109.5 . . ?
N3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C18 C21 110.7(4) . . ?
C19 C18 C10 112.3(4) . . ?
C19 C18 C20 107.8(5) . . ?
C19 C18 C21 106.6(5) . . ?
C20 C18 C10 109.6(5) . . ?
C20 C18 C21 109.8(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 O3 125.2(4) . . ?
O2 C22 C23 118.2(5) . . ?
O3 C22 C23 116.6(5) . . ?
C24 C23 C22 118.7(5) . . ?
C28 C23 C22 120.5(5) . . ?
C28 C23 C24 120.8(5) . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.3(6) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(6) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.8(5) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.5(6) . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 119.8(6) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
F1 C29 S1 112.0(4) . . ?
F1 C29 F2 108.5(6) . . ?
F1 C29 F3 107.1(5) . . ?
F2 C29 S1 110.4(5) . . ?
F2 C29 F3 107.2(5) . . ?
F3 C29 S1 111.6(5) . . ?
O7 Ni2 N6 172.33(18) . . ?
O8 Ni2 O7 86.01(14) . . ?
O8 Ni2 N5 94.64(16) . . ?
O8 Ni2 N6 87.58(17) . . ?
O10 Ni2 O7 89.73(15) . . ?
O10 Ni2 O8 92.68(15) . . ?
O10 Ni2 N5 172.65(17) . . ?
O10 Ni2 N6 94.78(19) . . ?
N4 Ni2 O7 89.24(16) . . ?
N4 Ni2 O8 174.02(17) . . ?
N4 Ni2 O10 90.91(17) . . ?
N4 Ni2 N5 81.84(18) . . ?
N4 Ni2 N6 96.88(19) . . ?
N5 Ni2 O7 91.37(17) . . ?
N5 Ni2 N6 85.0(2) . . ?
O10 S2 O11 113.4(5) . . ?
O10 S2 O12 114.4(3) . . ?
O10 S2 C58 100.2(3) . . ?
O11 S2 C58 105.2(9) . . ?
O12 S2 O11 117.6(7) . . ?
O12 S2 C58 103.3(4) . . ?
C38 O7 Ni2 122.8(3) . . ?
C51 O8 Ni2 130.4(3) . . ?
S2 O10 Ni2 142.8(3) . . ?
S2A O10 Ni2 136.6(3) . . ?
C30 N4 Ni2 126.2(4) . . ?
C30 N4 C34 118.6(4) . . ?
C34 N4 Ni2 114.5(4) . . ?
C35 N5 Ni2 111.8(3) . . ?
C36 N5 Ni2 109.2(3) . . ?
C36 N5 C35 109.6(4) . . ?
C43 N5 Ni2 102.6(4) . . ?
C43 N5 C35 112.1(5) . . ?
C43 N5 C36 111.4(5) . . ?
C44 N6 Ni2 104.7(4) . . ?
C44 N6 C45 109.2(5) . . ?
C45 N6 Ni2 112.6(4) . . ?
C46 N6 Ni2 111.3(4) . . ?
C46 N6 C44 111.3(5) . . ?
C46 N6 C45 107.8(5) . . ?
N4 C30 H30 118.4 . . ?
N4 C30 C31 123.1(5) . . ?
C31 C30 H30 118.4 . . ?
C30 C31 H31 120.7 . . ?
C30 C31 C32 118.7(5) . . ?
C32 C31 H31 120.7 . . ?
C31 C32 H32 120.7 . . ?
C33 C32 C31 118.6(5) . . ?
C33 C32 H32 120.7 . . ?
C32 C33 H33 120.2 . . ?
C32 C33 C34 119.5(5) . . ?
C34 C33 H33 120.2 . . ?
N4 C34 C33 121.4(5) . . ?
N4 C34 C35 118.0(5) . . ?
C33 C34 C35 120.5(5) . . ?
N5 C35 C34 111.5(4) . . ?
N5 C35 H35A 109.3 . . ?
N5 C35 H35B 109.3 . . ?
C34 C35 H35A 109.3 . . ?
C34 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
N5 C36 H36A 109.1 . . ?
N5 C36 H36B 109.1 . . ?
N5 C36 C37 112.5(4) . . ?
H36A C36 H36B 107.8 . . ?
C37 C36 H36A 109.1 . . ?
C37 C36 H36B 109.1 . . ?
C38 C37 C36 122.2(4) . . ?
C38 C37 C42 118.5(5) . . ?
C42 C37 C36 119.3(5) . . ?
O7 C38 C37 118.3(5) . . ?
O7 C38 C39 119.3(4) . . ?
C37 C38 C39 122.3(4) . . ?
C38 C39 C40 116.6(5) . . ?
C38 C39 C47 122.9(4) . . ?
C40 C39 C47 120.5(5) . . ?
C39 C40 H40 119.2 . . ?
C41 C40 C39 121.5(6) . . ?
C41 C40 H40 119.2 . . ?
C40 C41 H41 119.8 . . ?
C42 C41 C40 120.4(5) . . ?
C42 C41 H41 119.8 . . ?
C37 C42 H42 119.7 . . ?
C41 C42 C37 120.7(5) . . ?
C41 C42 H42 119.7 . . ?
N5 C43 H43A 110.1 . . ?
N5 C43 H43B 110.1 . . ?
N5 C43 C44 108.2(6) . . ?
H43A C43 H43B 108.4 . . ?
C44 C43 H43A 110.1 . . ?
C44 C43 H43B 110.1 . . ?
N6 C44 C43 111.5(5) . . ?
N6 C44 H44A 109.3 . . ?
N6 C44 H44B 109.3 . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
N6 C45 H45A 109.5 . . ?
N6 C45 H45B 109.5 . . ?
N6 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N6 C46 H46A 109.5 . . ?
N6 C46 H46B 109.5 . . ?
N6 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C39 109.4(4) . . ?
C49 C47 C39 110.3(4) . . ?
C49 C47 C48 109.9(4) . . ?
C49 C47 C50 107.4(5) . . ?
C50 C47 C39 111.8(4) . . ?
C50 C47 C48 108.0(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O8 C51 O9 124.4(4) . . ?
O8 C51 C52 118.4(5) . . ?
O9 C51 C52 117.2(5) . . ?
C53 C52 C51 119.8(5) . . ?
C57 C52 C51 120.8(5) . . ?
C57 C52 C53 119.3(5) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 C52 119.5(6) . . ?
C54 C53 H53 120.2 . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.6(6) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.1(6) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 120.3 . . ?
C55 C56 C57 119.5(6) . . ?
C57 C56 H56 120.3 . . ?
C52 C57 C56 120.8(6) . . ?
C52 C57 H57 119.6 . . ?
C56 C57 H57 119.6 . . ?
F4 C58 S2 111.4(6) . . ?
F4 C58 F6 107.6(7) . . ?
F5 C58 S2 111.3(6) . . ?
F5 C58 F4 107.6(7) . . ?
F5 C58 F6 107.7(8) . . ?
F6 C58 S2 110.9(7) . . ?
Cl1 C59 Cl2 112.2(5) . . ?
Cl1 C59 H59A 109.2 . . ?
Cl1 C59 H59B 109.2 . . ?
Cl2 C59 H59A 109.2 . . ?
Cl2 C59 H59B 109.2 . . ?
H59A C59 H59B 107.9 . . ?
Cl3 C60 H60A 109.5 . . ?
Cl3 C60 H60B 109.5 . . ?
Cl4 C60 Cl3 110.9(6) . . ?
Cl4 C60 H60A 109.5 . . ?
Cl4 C60 H60B 109.5 . . ?
H60A C60 H60B 108.0 . . ?
O10 S2A C61 102.6(7) . . ?
O12A S2A O10 115.3(8) . . ?
O12A S2A C61 102.3(11) . . ?
O11A S2A O10 116(2) . . ?
O11A S2A C61 100.7(17) . . ?
O11A S2A O12A 116(2) . . ?
F9 C61 S2A 108.9(13) . . ?
F9 C61 F7 110.5(14) . . ?
F9 C61 F8 110.3(16) . . ?
F7 C61 S2A 107.7(13) . . ?
F8 C61 S2A 108.9(17) . . ?
F8 C61 F7 110.5(17) . . ?
O4 S3 C62 92.8(13) . . ?
O4 S3 O16 120(2) . . ?
O4 S3 O6A 110(3) . . ?
O16 S3 C62 107(2) . . ?
O16 S3 O6A 117(5) . . ?
O6A S3 C62 106(5) . . ?
F10 C62 S3 111(3) . . ?
F13 C62 S3 106(3) . . ?
F13 C62 F10 110(3) . . ?
F13 C62 F16 111(3) . . ?
F16 C62 S3 108(3) . . ?
F16 C62 F10 110(3) . . ?

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
Ni1 O1 C9 C8 41.0(5) . . . . ?
Ni1 O1 C9 C10 -138.3(4) . . . . ?
Ni1 O2 C22 O3 5.1(8) . . . . ?
Ni1 O2 C22 C23 -176.2(3) . . . . ?
Ni1 O4 S3 C62 -158.7(12) . . . . ?
Ni1 O4 S3 O16 90(3) . . . . ?
Ni1 O4 S3 O6A -50(5) . . . . ?
Ni1 N1 C1 C2 -171.5(4) . . . . ?
Ni1 N1 C5 C4 169.6(4) . . . . ?
Ni1 N1 C5 C6 -12.9(6) . . . . ?
Ni1 N2 C6 C5 -12.3(6) . . . . ?
Ni1 N2 C7 C8 69.2(4) . . . . ?
Ni1 N2 C14 C15 -51.5(5) . . . . ?
Ni1 N3 C15 C14 -30.5(5) . . . . ?
O1 C9 C10 C11 178.1(4) . . . . ?
O1 C9 C10 C18 -1.7(7) . . . . ?
O2 C22 C23 C24 20.0(7) . . . . ?
O2 C22 C23 C28 -158.1(5) . . . . ?
O3 C22 C23 C24 -161.2(5) . . . . ?
O3 C22 C23 C28 20.7(7) . . . . ?
O4 S1 C29 F1 57.7(5) . . . . ?
O4 S1 C29 F2 178.7(5) . . . . ?
O4 S1 C29 F3 -62.3(5) . . . . ?
O4 S3 C62 F10 178(3) . . . . ?
O4 S3 C62 F13 -63(2) . . . . ?
O4 S3 C62 F16 57(2) . . . . ?
O5 S1 O4 Ni1 -83.7(5) . . . . ?
O5 S1 C29 F1 -62.5(6) . . . . ?
O5 S1 C29 F2 58.5(6) . . . . ?
O5 S1 C29 F3 177.6(4) . . . . ?
O6 S1 O4 Ni1 55.2(6) . . . . ?
O6 S1 C29 F1 176.2(7) . . . . ?
O6 S1 C29 F2 -62.8(7) . . . . ?
O6 S1 C29 F3 56.2(7) . . . . ?
N1 C1 C2 C3 2.4(9) . . . . ?
N1 C5 C6 N2 16.7(7) . . . . ?
N2 C7 C8 C9 -64.1(6) . . . . ?
N2 C7 C8 C13 115.6(5) . . . . ?
N2 C14 C15 N3 58.2(6) . . . . ?
C1 N1 C5 C4 -2.9(8) . . . . ?
C1 N1 C5 C6 174.6(5) . . . . ?
C1 C2 C3 C4 -2.2(9) . . . . ?
C2 C3 C4 C5 -0.4(9) . . . . ?
C3 C4 C5 N1 3.0(9) . . . . ?
C3 C4 C5 C6 -174.4(6) . . . . ?
C4 C5 C6 N2 -165.8(5) . . . . ?
C5 N1 C1 C2 0.2(8) . . . . ?
C6 N2 C7 C8 -54.3(6) . . . . ?
C6 N2 C14 C15 68.9(6) . . . . ?
C7 N2 C6 C5 108.8(5) . . . . ?
C7 N2 C14 C15 -167.8(4) . . . . ?
C7 C8 C9 O1 1.8(7) . . . . ?
C7 C8 C9 C10 -178.9(5) . . . . ?
C7 C8 C13 C12 -179.6(5) . . . . ?
C8 C9 C10 C11 -1.2(7) . . . . ?
C8 C9 C10 C18 179.0(5) . . . . ?
C9 C8 C13 C12 0.1(8) . . . . ?
C9 C10 C11 C12 -0.4(8) . . . . ?
C9 C10 C18 C19 -177.6(5) . . . . ?
C9 C10 C18 C20 62.7(6) . . . . ?
C9 C10 C18 C21 -58.6(6) . . . . ?
C10 C11 C12 C13 1.9(9) . . . . ?
C11 C10 C18 C19 2.6(7) . . . . ?
C11 C10 C18 C20 -117.1(5) . . . . ?
C11 C10 C18 C21 121.6(5) . . . . ?
C11 C12 C13 C8 -1.7(9) . . . . ?
C13 C8 C9 O1 -177.9(5) . . . . ?
C13 C8 C9 C10 1.4(8) . . . . ?
C14 N2 C6 C5 -126.2(5) . . . . ?
C14 N2 C7 C8 -178.6(4) . . . . ?
C16 N3 C15 C14 -152.0(5) . . . . ?
C17 N3 C15 C14 90.9(6) . . . . ?
C18 C10 C11 C12 179.4(5) . . . . ?
C22 C23 C24 C25 -178.0(5) . . . . ?
C22 C23 C28 C27 176.7(5) . . . . ?
C23 C24 C25 C26 1.4(10) . . . . ?
C24 C23 C28 C27 -1.3(8) . . . . ?
C24 C25 C26 C27 -1.6(10) . . . . ?
C25 C26 C27 C28 0.4(10) . . . . ?
C26 C27 C28 C23 1.1(9) . . . . ?
C28 C23 C24 C25 0.0(9) . . . . ?
C29 S1 O4 Ni1 164.9(4) . . . . ?
Ni2 O7 C38 C37 -39.5(5) . . . . ?
Ni2 O7 C38 C39 141.9(4) . . . . ?
Ni2 O8 C51 O9 -4.5(7) . . . . ?
Ni2 O8 C51 C52 177.8(3) . . . . ?
Ni2 O10 S2A C61 -174.2(6) . . . . ?
Ni2 O10 S2A O12A 75.5(12) . . . . ?
Ni2 O10 S2A O11A -65(2) . . . . ?
Ni2 N4 C30 C31 168.7(4) . . . . ?
Ni2 N4 C34 C33 -169.5(4) . . . . ?
Ni2 N4 C34 C35 14.0(7) . . . . ?
Ni2 N5 C35 C34 13.0(6) . . . . ?
Ni2 N5 C36 C37 -68.4(5) . . . . ?
Ni2 N5 C43 C44 51.8(5) . . . . ?
Ni2 N6 C44 C43 30.4(6) . . . . ?
O7 C38 C39 C40 -179.3(4) . . . . ?
O7 C38 C39 C47 -0.4(7) . . . . ?
O8 C51 C52 C53 -23.9(7) . . . . ?
O8 C51 C52 C57 153.1(5) . . . . ?
O9 C51 C52 C53 158.2(5) . . . . ?
O9 C51 C52 C57 -24.7(7) . . . . ?
O10 S2 C58 F4 -60.6(6) . . . . ?
O10 S2 C58 F5 179.2(6) . . . . ?
O10 S2 C58 F6 59.3(7) . . . . ?
O10 S2A C61 F9 62.0(12) . . . . ?
O10 S2A C61 F7 -178.1(11) . . . . ?
O10 S2A C61 F8 -58.3(16) . . . . ?
O11 S2 O10 Ni2 37.6(11) . . . . ?
O11 S2 C58 F4 57.2(7) . . . . ?
O11 S2 C58 F5 -63.0(8) . . . . ?
O11 S2 C58 F6 177.1(8) . . . . ?
O12 S2 O10 Ni2 -101.0(6) . . . . ?
O12 S2 C58 F4 -179.0(5) . . . . ?
O12 S2 C58 F5 60.9(7) . . . . ?
O12 S2 C58 F6 -59.0(7) . . . . ?
N4 C30 C31 C32 -0.4(9) . . . . ?
N4 C34 C35 N5 -18.1(8) . . . . ?
N5 C36 C37 C38 62.9(7) . . . . ?
N5 C36 C37 C42 -117.1(5) . . . . ?
N5 C43 C44 N6 -58.1(7) . . . . ?
C30 N4 C34 C33 1.3(8) . . . . ?
C30 N4 C34 C35 -175.2(5) . . . . ?
C30 C31 C32 C33 1.4(9) . . . . ?
C31 C32 C33 C34 -1.1(9) . . . . ?
C32 C33 C34 N4 -0.3(9) . . . . ?
C32 C33 C34 C35 176.1(6) . . . . ?
C33 C34 C35 N5 165.4(5) . . . . ?
C34 N4 C30 C31 -1.0(8) . . . . ?
C35 N5 C36 C37 54.3(6) . . . . ?
C35 N5 C43 C44 -68.3(6) . . . . ?
C36 N5 C35 C34 -108.2(5) . . . . ?
C36 N5 C43 C44 168.5(5) . . . . ?
C36 C37 C38 O7 -1.6(7) . . . . ?
C36 C37 C38 C39 177.0(5) . . . . ?
C36 C37 C42 C41 -178.2(6) . . . . ?
C37 C38 C39 C40 2.1(7) . . . . ?
C37 C38 C39 C47 -178.9(5) . . . . ?
C38 C37 C42 C41 1.8(9) . . . . ?
C38 C39 C40 C41 -0.1(8) . . . . ?
C38 C39 C47 C48 60.2(6) . . . . ?
C38 C39 C47 C49 -60.8(6) . . . . ?
C38 C39 C47 C50 179.8(5) . . . . ?
C39 C40 C41 C42 -1.0(9) . . . . ?
C40 C39 C47 C48 -120.9(5) . . . . ?
C40 C39 C47 C49 118.1(5) . . . . ?
C40 C39 C47 C50 -1.3(7) . . . . ?
C40 C41 C42 C37 0.1(9) . . . . ?
C42 C37 C38 O7 178.5(5) . . . . ?
C42 C37 C38 C39 -2.9(8) . . . . ?
C43 N5 C35 C34 127.6(6) . . . . ?
C43 N5 C36 C37 178.9(5) . . . . ?
C45 N6 C44 C43 -90.4(6) . . . . ?
C46 N6 C44 C43 150.7(5) . . . . ?
C47 C39 C40 C41 -179.1(5) . . . . ?
C51 C52 C53 C54 175.6(6) . . . . ?
C51 C52 C57 C56 -174.7(5) . . . . ?
C52 C53 C54 C55 0.2(10) . . . . ?
C53 C52 C57 C56 2.4(9) . . . . ?
C53 C54 C55 C56 0.4(11) . . . . ?
C54 C55 C56 C57 0.4(10) . . . . ?
C55 C56 C57 C52 -1.8(9) . . . . ?
C57 C52 C53 C54 -1.5(9) . . . . ?
C58 S2 O10 Ni2 149.2(5) . . . . ?
O12A S2A C61 F9 -178.1(12) . . . . ?
O12A S2A C61 F7 -58.3(14) . . . . ?
O12A S2A C61 F8 61.6(17) . . . . ?
O11A S2A C61 F9 -58(3) . . . . ?
O11A S2A C61 F7 62(3) . . . . ?
O11A S2A C61 F8 -178(3) . . . . ?
O16 S3 C62 F10 -60(3) . . . . ?
O16 S3 C62 F13 60(3) . . . . ?
O16 S3 C62 F16 180(3) . . . . ?
O6A S3 C62 F10 66(4) . . . . ?
O6A S3 C62 F13 -175(4) . . . . ?
O6A S3 C62 F16 -55(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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.266
_oxdiff_exptl_absorpt_empirical_full_min 0.844
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.56(3)
2 0.44(3)

_exptl_crystal_recrystallization_method 'Vapour deposition'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
####################################################################### 
# 
# 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_Ni-N3O-acac-SynABS
_database_code_depnum_ccdc_archive 'CCDC 2377248'
_audit_update_record             
;
2024-08-13 deposited with the CCDC.	2024-10-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H37 N3 Ni O3'
_chemical_formula_sum            'C26 H37 N3 Ni O3'
_chemical_formula_weight         498.29

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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.61580(14)
_cell_length_b                   15.48907(15)
_cell_length_c                   14.59532(16)
_cell_angle_alpha                90
_cell_angle_beta                 106.8157(12)
_cell_angle_gamma                90
_cell_volume                     2513.67(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20286
_cell_measurement_theta_min      3.9610
_cell_measurement_theta_max      76.2910

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             1064
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.361
_shelx_estimated_absorpt_T_min   0.702
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.695
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'microfocus sealed tube'
_diffrn_measurement_device_type  'Rigaku Oxford Diffraction HyPix6000E Synergy'
_diffrn_measurement_method       'profile data from φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24090
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.976
_diffrn_reflns_theta_max         76.710
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5168
_reflns_number_gt                4994
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0457P)²+1.4790P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     intrinsic
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5168
_refine_ls_number_parameters     305
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0900
_refine_ls_wR_factor_gt          0.0894
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_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 0.34207(2) 0.35512(2) 0.65879(2) 0.01995(9) Uani 1 1 d . . . . .
O1 O 0.29220(8) 0.39627(6) 0.77213(7) 0.0216(2) Uani 1 1 d . . . . .
O2 O 0.45484(9) 0.26837(6) 0.74648(7) 0.0226(2) Uani 1 1 d . . . . .
O3 O 0.47141(9) 0.44463(6) 0.67964(7) 0.0231(2) Uani 1 1 d . . . . .
N1 N 0.22091(11) 0.43344(8) 0.55974(8) 0.0238(3) Uani 1 1 d . . . . .
N2 N 0.19641(11) 0.26871(8) 0.61715(9) 0.0249(3) Uani 1 1 d . . . . .
N3 N 0.39213(12) 0.29422(8) 0.53500(9) 0.0274(3) Uani 1 1 d . . . . .
C1 C 0.24847(14) 0.51065(9) 0.52957(11) 0.0269(3) Uani 1 1 d . . . . .
H1 H 0.318599 0.539704 0.566479 0.032 Uiso 1 1 calc R U . . .
C2 C 0.17809(16) 0.54945(10) 0.44637(11) 0.0322(3) Uani 1 1 d . . . . .
H2 H 0.199405 0.604177 0.426785 0.039 Uiso 1 1 calc R U . . .
C3 C 0.07596(16) 0.50660(11) 0.39245(11) 0.0353(4) Uani 1 1 d . . . . .
H3 H 0.027140 0.530910 0.334434 0.042 Uiso 1 1 calc R U . . .
C4 C 0.04637(15) 0.42798(11) 0.42448(11) 0.0326(3) Uani 1 1 d . . . . .
H4 H -0.023685 0.397917 0.389114 0.039 Uiso 1 1 calc R U . . .
C5 C 0.12042(14) 0.39337(9) 0.50918(10) 0.0261(3) Uani 1 1 d . . . . .
C6 C 0.08978(14) 0.30985(10) 0.55008(11) 0.0283(3) Uani 1 1 d . . . . .
H6A H 0.029002 0.321399 0.584107 0.034 Uiso 1 1 calc R U . . .
H6B H 0.053838 0.269385 0.496998 0.034 Uiso 1 1 calc R U . . .
C7 C 0.17002(14) 0.23804(9) 0.70593(11) 0.0275(3) Uani 1 1 d . . . . .
H7A H 0.244942 0.215143 0.750604 0.033 Uiso 1 1 calc R U . . .
H7B H 0.111411 0.190026 0.689149 0.033 Uiso 1 1 calc R U . . .
C8 C 0.12043(13) 0.30727(9) 0.75588(10) 0.0249(3) Uani 1 1 d . . . . .
C9 C 0.18944(12) 0.38334(9) 0.78890(9) 0.0209(3) Uani 1 1 d . . . . .
C10 C 0.14411(12) 0.44432(9) 0.84426(9) 0.0224(3) Uani 1 1 d . . . . .
C11 C 0.03426(14) 0.42751(11) 0.86119(11) 0.0290(3) Uani 1 1 d . . . . .
H11 H 0.004299 0.467740 0.897790 0.035 Uiso 1 1 calc R U . . .
C12 C -0.03342(15) 0.35394(11) 0.82650(12) 0.0341(4) Uani 1 1 d . . . . .
H12 H -0.108530 0.344704 0.838648 0.041 Uiso 1 1 calc R U . . .
C13 C 0.01037(14) 0.29456(11) 0.77413(11) 0.0316(3) Uani 1 1 d . . . . .
H13 H -0.035340 0.244298 0.750226 0.038 Uiso 1 1 calc R U . . .
C14 C 0.21674(13) 0.52625(9) 0.88323(10) 0.0228(3) Uani 1 1 d . . . . .
C15 C 0.23388(15) 0.58055(10) 0.80005(10) 0.0280(3) Uani 1 1 d . . . . .
H15A H 0.276187 0.546233 0.763498 0.042 Uiso 1 1 calc R U . . .
H15B H 0.281270 0.632105 0.825518 0.042 Uiso 1 1 calc R U . . .
H15C H 0.155126 0.597945 0.758094 0.042 Uiso 1 1 calc R U . . .
C16 C 0.34120(13) 0.50254(9) 0.95045(10) 0.0250(3) Uani 1 1 d . . . . .
H16A H 0.331374 0.470620 1.005680 0.038 Uiso 1 1 calc R U . . .
H16B H 0.387278 0.555380 0.972535 0.038 Uiso 1 1 calc R U . . .
H16C H 0.384244 0.466506 0.915965 0.038 Uiso 1 1 calc R U . . .
C17 C 0.15405(15) 0.58348(12) 0.94016(12) 0.0344(4) Uani 1 1 d . . . . .
H17A H 0.074448 0.600201 0.899124 0.052 Uiso 1 1 calc R U . . .
H17B H 0.202438 0.635375 0.962083 0.052 Uiso 1 1 calc R U . . .
H17C H 0.145250 0.551389 0.995611 0.052 Uiso 1 1 calc R U . . .
C18 C 0.24221(15) 0.19747(10) 0.56980(11) 0.0311(3) Uani 1 1 d . . . . .
H18A H 0.176279 0.156450 0.541107 0.037 Uiso 1 1 calc R U . . .
H18B H 0.306233 0.165859 0.617657 0.037 Uiso 1 1 calc R U . . .
C19 C 0.29190(16) 0.23357(10) 0.49266(11) 0.0329(4) Uani 1 1 d . . . . .
H19A H 0.321215 0.185731 0.460363 0.039 Uiso 1 1 calc R U . . .
H19B H 0.227354 0.264135 0.444179 0.039 Uiso 1 1 calc R U . . .
C20 C 0.40338(18) 0.35554(11) 0.46093(12) 0.0361(4) Uani 1 1 d . . . . .
H20A H 0.327456 0.386840 0.435718 0.054 Uiso 1 1 calc R U . . .
H20B H 0.422067 0.323903 0.408857 0.054 Uiso 1 1 calc R U . . .
H20C H 0.468093 0.396678 0.488939 0.054 Uiso 1 1 calc R U . . .
C21 C 0.50549(15) 0.24488(11) 0.56705(11) 0.0318(3) Uani 1 1 d . . . . .
H21A H 0.571107 0.283719 0.599778 0.048 Uiso 1 1 calc R U . . .
H21B H 0.523418 0.218971 0.511461 0.048 Uiso 1 1 calc R U . . .
H21C H 0.497173 0.199213 0.611169 0.048 Uiso 1 1 calc R U . . .
C22 C 0.63517(14) 0.21410(10) 0.85270(11) 0.0299(3) Uani 1 1 d . . . . .
H22A H 0.649869 0.224767 0.921317 0.045 Uiso 1 1 calc R U . . .
H22B H 0.712151 0.210904 0.837908 0.045 Uiso 1 1 calc R U . . .
H22C H 0.591812 0.159448 0.835417 0.045 Uiso 1 1 calc R U . . .
C23 C 0.56029(13) 0.28722(9) 0.79609(9) 0.0222(3) Uani 1 1 d . . . . .
C24 C 0.61568(13) 0.36787(10) 0.80134(10) 0.0254(3) Uani 1 1 d . . . . .
H24 H 0.691079 0.374528 0.848483 0.030 Uiso 1 1 calc R U . . .
C25 C 0.57118(13) 0.43976(9) 0.74410(10) 0.0231(3) Uani 1 1 d . . . . .
C26 C 0.65061(15) 0.51844(11) 0.75559(12) 0.0338(3) Uani 1 1 d . . . . .
H26A H 0.687779 0.520539 0.703308 0.051 Uiso 1 1 calc R U . . .
H26B H 0.713549 0.515399 0.816979 0.051 Uiso 1 1 calc R U . . .
H26C H 0.602116 0.570502 0.753958 0.051 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
Ni1 O3 2.0018(10) . ?
Ni1 O1 2.0082(10) . ?
Ni1 O2 2.0468(10) . ?
Ni1 N1 2.0893(12) . ?
Ni1 N2 2.1044(12) . ?
Ni1 N3 2.2583(12) . ?
O1 C9 1.3014(17) . ?
O2 C23 1.2637(17) . ?
O3 C25 1.2662(17) . ?
N1 C5 1.3394(19) . ?
N1 C1 1.345(2) . ?
N2 C18 1.4801(19) . ?
N2 C6 1.4822(18) . ?
N2 C7 1.493(2) . ?
N3 C20 1.473(2) . ?
N3 C21 1.477(2) . ?
N3 C19 1.484(2) . ?
C1 C2 1.389(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.388(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.383(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.510(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.502(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.393(2) . ?
C8 C9 1.428(2) . ?
C9 C10 1.438(2) . ?
C10 C11 1.393(2) . ?
C10 C14 1.539(2) . ?
C11 C12 1.394(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C17 1.535(2) . ?
C14 C15 1.536(2) . ?
C14 C16 1.5385(19) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.513(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.5185(19) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.397(2) . ?
C24 C25 1.398(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.508(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 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
O3 Ni1 O1 92.15(4) . . ?
O3 Ni1 O2 92.47(4) . . ?
O1 Ni1 O2 88.75(4) . . ?
O3 Ni1 N1 91.65(5) . . ?
O1 Ni1 N1 95.08(4) . . ?
O2 Ni1 N1 174.26(4) . . ?
O3 Ni1 N2 171.79(4) . . ?
O1 Ni1 N2 92.31(5) . . ?
O2 Ni1 N2 94.51(4) . . ?
N1 Ni1 N2 81.09(5) . . ?
O3 Ni1 N3 93.17(5) . . ?
O1 Ni1 N3 173.72(4) . . ?
O2 Ni1 N3 87.69(4) . . ?
N1 Ni1 N3 88.10(5) . . ?
N2 Ni1 N3 82.81(5) . . ?
C9 O1 Ni1 127.22(9) . . ?
C23 O2 Ni1 123.07(9) . . ?
C25 O3 Ni1 123.86(9) . . ?
C5 N1 C1 118.94(12) . . ?
C5 N1 Ni1 114.67(10) . . ?
C1 N1 Ni1 124.50(10) . . ?
C18 N2 C6 110.90(11) . . ?
C18 N2 C7 111.09(12) . . ?
C6 N2 C7 111.58(12) . . ?
C18 N2 Ni1 103.97(9) . . ?
C6 N2 Ni1 111.45(9) . . ?
C7 N2 Ni1 107.55(8) . . ?
C20 N3 C21 107.81(13) . . ?
C20 N3 C19 109.15(13) . . ?
C21 N3 C19 108.94(12) . . ?
C20 N3 Ni1 114.57(9) . . ?
C21 N3 Ni1 112.03(9) . . ?
C19 N3 Ni1 104.18(10) . . ?
N1 C1 C2 122.37(15) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 118.62(15) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C4 C3 C2 118.98(14) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.27(15) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.77(14) . . ?
N1 C5 C6 116.54(12) . . ?
C4 C5 C6 121.67(14) . . ?
N2 C6 C5 112.46(12) . . ?
N2 C6 H6A 109.1 . . ?
C5 C6 H6A 109.1 . . ?
N2 C6 H6B 109.1 . . ?
C5 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
N2 C7 C8 113.46(12) . . ?
N2 C7 H7A 108.9 . . ?
C8 C7 H7A 108.9 . . ?
N2 C7 H7B 108.9 . . ?
C8 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C13 C8 C9 120.58(14) . . ?
C13 C8 C7 119.59(14) . . ?
C9 C8 C7 119.74(13) . . ?
O1 C9 C8 121.29(13) . . ?
O1 C9 C10 120.63(12) . . ?
C8 C9 C10 118.05(13) . . ?
C11 C10 C9 118.69(14) . . ?
C11 C10 C14 121.41(13) . . ?
C9 C10 C14 119.90(12) . . ?
C10 C11 C12 122.55(15) . . ?
C10 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C13 C12 C11 119.03(15) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C8 121.07(15) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C17 C14 C15 107.57(12) . . ?
C17 C14 C16 107.35(12) . . ?
C15 C14 C16 108.78(12) . . ?
C17 C14 C10 112.40(13) . . ?
C15 C14 C10 109.99(11) . . ?
C16 C14 C10 110.63(11) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 109.75(12) . . ?
N2 C18 H18A 109.7 . . ?
C19 C18 H18A 109.7 . . ?
N2 C18 H18B 109.7 . . ?
C19 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
N3 C19 C18 110.26(12) . . ?
N3 C19 H19A 109.6 . . ?
C18 C19 H19A 109.6 . . ?
N3 C19 H19B 109.6 . . ?
C18 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N3 C21 H21A 109.5 . . ?
N3 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N3 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 C24 126.34(13) . . ?
O2 C23 C22 116.57(13) . . ?
C24 C23 C22 117.05(13) . . ?
C23 C24 C25 126.48(13) . . ?
C23 C24 H24 116.8 . . ?
C25 C24 H24 116.8 . . ?
O3 C25 C24 126.30(14) . . ?
O3 C25 C26 115.69(13) . . ?
C24 C25 C26 117.94(13) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
C5 N1 C1 C2 -1.7(2) . . . . ?
Ni1 N1 C1 C2 161.77(12) . . . . ?
N1 C1 C2 C3 -0.3(2) . . . . ?
C1 C2 C3 C4 1.5(2) . . . . ?
C2 C3 C4 C5 -0.8(3) . . . . ?
C1 N1 C5 C4 2.5(2) . . . . ?
Ni1 N1 C5 C4 -162.60(12) . . . . ?
C1 N1 C5 C6 -175.99(13) . . . . ?
Ni1 N1 C5 C6 18.94(17) . . . . ?
C3 C4 C5 N1 -1.2(2) . . . . ?
C3 C4 C5 C6 177.16(15) . . . . ?
C18 N2 C6 C5 -100.70(15) . . . . ?
C7 N2 C6 C5 134.88(13) . . . . ?
Ni1 N2 C6 C5 14.62(15) . . . . ?
N1 C5 C6 N2 -22.50(19) . . . . ?
C4 C5 C6 N2 159.05(14) . . . . ?
C18 N2 C7 C8 -178.65(12) . . . . ?
C6 N2 C7 C8 -54.34(15) . . . . ?
Ni1 N2 C7 C8 68.18(13) . . . . ?
N2 C7 C8 C13 123.87(14) . . . . ?
N2 C7 C8 C9 -59.58(17) . . . . ?
Ni1 O1 C9 C8 30.50(17) . . . . ?
Ni1 O1 C9 C10 -151.61(10) . . . . ?
C13 C8 C9 O1 -179.76(13) . . . . ?
C7 C8 C9 O1 3.7(2) . . . . ?
C13 C8 C9 C10 2.29(19) . . . . ?
C7 C8 C9 C10 -174.23(12) . . . . ?
O1 C9 C10 C11 -179.42(12) . . . . ?
C8 C9 C10 C11 -1.46(19) . . . . ?
O1 C9 C10 C14 0.71(19) . . . . ?
C8 C9 C10 C14 178.66(12) . . . . ?
C9 C10 C11 C12 0.0(2) . . . . ?
C14 C10 C11 C12 179.83(13) . . . . ?
C10 C11 C12 C13 0.8(2) . . . . ?
C11 C12 C13 C8 0.1(2) . . . . ?
C9 C8 C13 C12 -1.6(2) . . . . ?
C7 C8 C13 C12 174.91(14) . . . . ?
C11 C10 C14 C17 -0.03(18) . . . . ?
C9 C10 C14 C17 179.84(12) . . . . ?
C11 C10 C14 C15 -119.85(14) . . . . ?
C9 C10 C14 C15 60.02(16) . . . . ?
C11 C10 C14 C16 119.95(14) . . . . ?
C9 C10 C14 C16 -60.18(16) . . . . ?
C6 N2 C18 C19 66.89(16) . . . . ?
C7 N2 C18 C19 -168.41(12) . . . . ?
Ni1 N2 C18 C19 -53.00(13) . . . . ?
C20 N3 C19 C18 -155.24(13) . . . . ?
C21 N3 C19 C18 87.28(15) . . . . ?
Ni1 N3 C19 C18 -32.44(13) . . . . ?
N2 C18 C19 N3 60.22(16) . . . . ?
Ni1 O2 C23 C24 1.4(2) . . . . ?
Ni1 O2 C23 C22 -176.33(9) . . . . ?
O2 C23 C24 C25 -8.6(2) . . . . ?
C22 C23 C24 C25 169.08(14) . . . . ?
Ni1 O3 C25 C24 10.0(2) . . . . ?
Ni1 O3 C25 C26 -173.15(10) . . . . ?
C23 C24 C25 O3 2.2(2) . . . . ?
C23 C24 C25 C26 -174.59(14) . . . . ?

_refine_diff_density_max         0.420
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.049



####################################################################### 
# 
# 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_ni-n3o-triflate
_database_code_depnum_ccdc_archive 'CCDC 2375944'
loop_
_audit_author_name
_audit_author_address
'Vincent Lynch'
;University of Texas 
United States of America
;
_audit_update_record             
;
2024-08-05 deposited with the CCDC.	2024-10-11 downloaded from the CCDC.
;
_audit_creation_date             2021-10-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            NiIIN3OOPhtbuPy
_chemical_name_systematic        
'[NiII (N-(ethyl-N?Me2)(Py)(2-t-ButPhOH))(OTf)]'
_chemical_formula_moiety         'C22 H30 F3 N3 Ni O4 S'
_chemical_formula_sum            'C22 H30 F3 N3 Ni O4 S'
_chemical_formula_weight         548.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O F S Ni'
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'
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'
Ni Ni -3.0029 0.5091 '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                   9.39775(11)
_cell_length_b                   10.41762(10)
_cell_length_c                   13.43710(11)
_cell_angle_alpha                93.7250(8)
_cell_angle_beta                 110.0474(10)
_cell_angle_gamma                99.7261(9)
_cell_volume                     1207.28(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11866
_cell_measurement_temperature    99.98(19)
_cell_measurement_theta_max      75.9060
_cell_measurement_theta_min      3.5620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.478
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76066
_exptl_absorpt_correction_type   'gaussian and multi-scan'
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.115a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             572
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.093
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13150
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.413
_diffrn_reflns_theta_min         3.533
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(19)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00   7.00   0.50    1.00    --  -48.32 103.00  69.00  180
  2  ω   -106.00 -33.00   0.50    4.00    -- -105.12 103.00  69.00  146
  3  ω    -43.00  24.00   0.50    1.00    --  -48.32  38.00   0.00  134
  4  ω     84.00 177.00   0.50    4.00    --  105.12 103.00  69.00  186
  5  ω     -7.00  83.00   0.50    1.00    --   48.32-103.00 -33.00  180
  6  ω    -70.00  24.00   0.50    1.00    --  -48.32  77.00  30.00  188
  7  ω   -177.00 -95.00   0.50    4.00    -- -105.12 -15.00  30.00  164
  8  ω     74.00 121.00   0.50    1.00    --   48.32 125.00   0.00   94
  9  ω    -25.00  26.00   0.50    1.00    --   48.32 -19.00   0.00  102
 10  ω     74.00 121.00   0.50    1.00    --   48.32 125.00 -90.00   94
 11  ω   -111.00 -33.00   0.50    4.00    -- -105.12 125.00 120.00  156
 12  ω    -71.00 -33.00   0.50    4.00    -- -105.12  61.00 150.00   76
 13  ω   -177.00 -94.00   0.50    4.00    -- -105.12 -45.00   0.00  166
 14  ω   -177.00 -94.00   0.50    4.00    -- -105.12 -45.00  30.00  166
 15  ω   -177.00 -84.00   0.50    4.00    -- -105.12-103.00 -33.00  186
 16  ω     39.00  71.00   0.50    4.00    --  105.12 -61.00-120.00   64
 17  ω     33.00  98.00   0.50    4.00    --  105.12 -95.00 -30.00  130
 18  ω     33.00  69.00   0.50    4.00    --  105.12 -61.00-150.00   72
 19  ω     40.00 103.00   0.50    4.00    --  105.12 -95.00  60.00  126
 20  ω     96.00 173.00   0.50    4.00    --  105.12  45.00-150.00  154
 21  ω     35.00 110.00   0.50    4.00    --  105.12-125.00 -60.00  150
 22  ω     43.00 111.00   0.50    4.00    --  105.12-125.00-120.00  136
 23  ω     34.00 103.00   0.50    4.00    --  105.12 -95.00   0.00  138
 24  ω     81.00 107.00   0.50    4.00    --  105.12-103.00 -33.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1263494000
_diffrn_orient_matrix_UB_12      -0.0257744000
_diffrn_orient_matrix_UB_13      -0.1124055000
_diffrn_orient_matrix_UB_21      0.0840036000
_diffrn_orient_matrix_UB_22      -0.0982476000
_diffrn_orient_matrix_UB_23      -0.0358945000
_diffrn_orient_matrix_UB_31      -0.0935526000
_diffrn_orient_matrix_UB_32      -0.1122398000
_diffrn_orient_matrix_UB_33      0.0351927000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4728
_reflns_number_total             4821
_reflns_odcompleteness_completeness 99.12
_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 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.115a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Shelxtl-Plus/XP, Bruker AXS, Inc. 2009'
_computing_publication_material  'Shelxtl-Plus, Bruker AXS, Inc. 2009'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.347
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.00080(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4821
_refine_ls_number_restraints     337
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0322
_refine_ls_restrained_S_all      1.041
_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)+(0.0468P)²+0.7630P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0865
_refine_special_details          
'The triflate ion was disordered.  The disorder was modeled using features found 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
2. Restrained distances
 C22-F1 = C22-F2 = C22-F3 = C22A-F1A = C22A-F2A = C22A-F3A
 1.34 with sigma of 0.02
 S1-C22 \\sim S1-C22A
 with sigma of 0.01
 S1-F1 \\sim S1-F2 \\sim S1-F3 \\sim S1-F1A \\sim S1-F2A \\sim S1-F3A
 with sigma of 0.01
 F1-F2 \\sim F1-F3 \\sim F2-F3 \\sim F1A-F2A \\sim F1A-F3A \\sim F2A-F3A
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
F1 \\sim F1A \\sim F3A \\sim F3 \\sim F2 \\sim F2A: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
O1 \\sim O2 \\sim O3 \\sim O1A \\sim O2A \\sim O3A: 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(C22) = Uanis(C22A)
4. Others
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(C22A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(C22)=FVAR(1)
 Sof(O2A)=Sof(O1A)=Sof(O3A)=1-FVAR(2)
 Sof(O1)=Sof(O3)=Sof(O2)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C9(H9A,H9B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15)
5.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
Ni1 Ni 0.64241(3) 0.41515(2) 0.68339(2) 0.01996(10) Uani 1 1 d . U . . .
S1 S 0.29571(4) 0.29252(4) 0.69709(3) 0.02362(11) Uani 1 1 d D U . . .
O5 O 0.57361(12) 0.57587(10) 0.70100(8) 0.0212(2) Uani 1 1 d . U . . .
O1 O 0.4370(5) 0.3034(4) 0.6683(5) 0.0320(9) Uani 0.627(13) 1 d . U P A 1
O3 O 0.1939(4) 0.3703(4) 0.6447(6) 0.0394(10) Uani 0.627(13) 1 d . U P A 1
O2 O 0.3329(8) 0.2912(4) 0.8095(2) 0.0555(14) Uani 0.627(13) 1 d . U P A 1
N1 N 0.66392(16) 0.24704(14) 0.59516(11) 0.0260(3) Uani 1 1 d . U . . .
N2 N 0.83894(15) 0.50648(13) 0.65925(11) 0.0241(3) Uani 1 1 d . U . . .
N3 N 0.79054(14) 0.38131(13) 0.82235(10) 0.0209(3) Uani 1 1 d . U . . .
C1 C 0.8158(2) 0.28180(18) 0.58249(14) 0.0307(4) Uani 1 1 d . U . . .
H1A H 0.815398 0.226119 0.519781 0.037 Uiso 1 1 calc R U . . .
H1B H 0.898348 0.265305 0.646641 0.037 Uiso 1 1 calc R U . . .
C2 C 0.8481(2) 0.42446(18) 0.56748(14) 0.0316(4) Uani 1 1 d . U . . .
H2A H 0.952359 0.448841 0.563659 0.038 Uiso 1 1 calc R U . . .
H2B H 0.771233 0.439637 0.499815 0.038 Uiso 1 1 calc R U . . .
C3 C 0.97441(18) 0.51055(16) 0.75793(14) 0.0259(3) Uani 1 1 d . U . . .
H3A H 1.011060 0.601763 0.795013 0.031 Uiso 1 1 calc R U . . .
H3B H 1.059099 0.485586 0.737984 0.031 Uiso 1 1 calc R U . . .
C4 C 0.94003(18) 0.42069(15) 0.83399(13) 0.0236(3) Uani 1 1 d . U . . .
C5 C 1.0581(2) 0.38541(17) 0.91558(15) 0.0315(4) Uani 1 1 d . U . . .
H5 H 1.162856 0.412680 0.921848 0.038 Uiso 1 1 calc R U . . .
C6 C 1.0212(2) 0.31000(18) 0.98764(15) 0.0358(4) Uani 1 1 d . U . . .
H6 H 1.100404 0.285059 1.044240 0.043 Uiso 1 1 calc R U . . .
C7 C 0.8670(2) 0.27116(17) 0.97627(14) 0.0315(4) Uani 1 1 d . U . . .
H7 H 0.839146 0.219655 1.025077 0.038 Uiso 1 1 calc R U . . .
C8 C 0.75500(19) 0.30865(16) 0.89291(13) 0.0262(3) Uani 1 1 d . U . . .
H8 H 0.649489 0.282317 0.885099 0.031 Uiso 1 1 calc R U . . .
C9 C 0.8250(2) 0.64120(17) 0.63090(14) 0.0292(4) Uani 1 1 d . U . . .
H9A H 0.736577 0.634037 0.562907 0.035 Uiso 1 1 calc R U . . .
H9B H 0.919866 0.682554 0.619256 0.035 Uiso 1 1 calc R U . . .
C10 C 0.80174(19) 0.72805(16) 0.71491(13) 0.0254(3) Uani 1 1 d . U . . .
C11 C 0.66977(17) 0.69090(15) 0.74332(12) 0.0205(3) Uani 1 1 d . U . . .
C12 C 0.64066(18) 0.78041(15) 0.81546(12) 0.0217(3) Uani 1 1 d . U . . .
C13 C 0.7472(2) 0.89916(16) 0.85761(13) 0.0272(3) Uani 1 1 d . U . . .
H13 H 0.728775 0.959584 0.905564 0.033 Uiso 1 1 calc R U . . .
C14 C 0.8796(2) 0.93254(17) 0.83212(15) 0.0315(4) Uani 1 1 d . U . . .
H14 H 0.951092 1.013026 0.863736 0.038 Uiso 1 1 calc R U . . .
C15 C 0.9051(2) 0.84686(17) 0.76027(15) 0.0305(4) Uani 1 1 d . U . . .
H15 H 0.994101 0.869208 0.741598 0.037 Uiso 1 1 calc R U . . .
C16 C 0.5372(2) 0.22610(19) 0.48931(14) 0.0354(4) Uani 1 1 d . U . . .
H16A H 0.437384 0.202104 0.498379 0.053 Uiso 1 1 calc R U . . .
H16B H 0.549629 0.155213 0.443312 0.053 Uiso 1 1 calc R U . . .
H16C H 0.540861 0.307165 0.456297 0.053 Uiso 1 1 calc R U . . .
C17 C 0.6565(2) 0.12406(17) 0.64344(14) 0.0309(4) Uani 1 1 d . U . . .
H17A H 0.738502 0.137084 0.714132 0.046 Uiso 1 1 calc R U . . .
H17B H 0.670624 0.053981 0.597591 0.046 Uiso 1 1 calc R U . . .
H17C H 0.555530 0.099420 0.650683 0.046 Uiso 1 1 calc R U . . .
C18 C 0.49803(19) 0.74656(16) 0.84722(13) 0.0248(3) Uani 1 1 d . U . . .
C19 C 0.34941(18) 0.72042(17) 0.74721(14) 0.0283(3) Uani 1 1 d . U . . .
H19A H 0.347410 0.796681 0.708088 0.043 Uiso 1 1 calc R U . . .
H19B H 0.258999 0.705242 0.768785 0.043 Uiso 1 1 calc R U . . .
H19C H 0.347176 0.642701 0.701081 0.043 Uiso 1 1 calc R U . . .
C20 C 0.5063(2) 0.62459(17) 0.90617(14) 0.0311(4) Uani 1 1 d . U . . .
H20A H 0.518572 0.552093 0.861577 0.047 Uiso 1 1 calc R U . . .
H20B H 0.410836 0.598940 0.920654 0.047 Uiso 1 1 calc R U . . .
H20C H 0.594909 0.645106 0.973800 0.047 Uiso 1 1 calc R U . . .
C21 C 0.4879(2) 0.85898(19) 0.92208(16) 0.0379(4) Uani 1 1 d . U . . .
H21A H 0.578657 0.874949 0.988367 0.057 Uiso 1 1 calc R U . . .
H21B H 0.393802 0.835210 0.938596 0.057 Uiso 1 1 calc R U . . .
H21C H 0.484777 0.938745 0.887207 0.057 Uiso 1 1 calc R U . . .
F1 F 0.0681(4) 0.0885(4) 0.6522(4) 0.0459(18) Uani 0.628(9) 1 d D U P A 1
F2 F 0.1676(5) 0.1112(4) 0.5323(2) 0.0617(10) Uani 0.628(9) 1 d D U P A 1
F3 F 0.2874(3) 0.0386(2) 0.6766(4) 0.0592(12) Uani 0.628(9) 1 d D U P A 1
C22 C 0.1998(7) 0.1238(4) 0.6357(4) 0.0314(10) Uani 0.628(9) 1 d D U P A 1
F1A F 0.0677(6) 0.0937(7) 0.6594(7) 0.063(4) Uani 0.372(9) 1 d D U P A 2
F2A F 0.2263(7) 0.0652(5) 0.5790(7) 0.068(3) Uani 0.372(9) 1 d D U P A 2
F3A F 0.2878(5) 0.0553(5) 0.7468(7) 0.068(2) Uani 0.372(9) 1 d D U P A 2
C22A C 0.2136(12) 0.1161(7) 0.6673(7) 0.0314(10) Uani 0.372(9) 1 d D U P A 2
O2A O 0.2582(10) 0.3250(7) 0.7896(5) 0.0433(19) Uani 0.373(13) 1 d . U P A 2
O1A O 0.4484(8) 0.2998(7) 0.7111(8) 0.0266(13) Uani 0.373(13) 1 d . U P A 2
O3A O 0.2034(8) 0.3444(9) 0.6047(7) 0.0408(17) Uani 0.373(13) 1 d . 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
Ni1 O5 1.9227(10) . ?
Ni1 O1 2.016(4) . ?
Ni1 N1 2.1278(14) . ?
Ni1 N2 2.0685(13) . ?
Ni1 N3 2.0045(13) . ?
Ni1 O1A 2.166(7) . ?
S1 O1 1.494(4) . ?
S1 O3 1.393(4) . ?
S1 O2 1.430(3) . ?
S1 C22 1.830(4) . ?
S1 C22A 1.829(7) . ?
S1 O2A 1.439(4) . ?
S1 O1A 1.369(7) . ?
S1 O3A 1.447(6) . ?
O5 C11 1.3302(19) . ?
N1 C1 1.482(2) . ?
N1 C16 1.483(2) . ?
N1 C17 1.475(2) . ?
N2 C2 1.489(2) . ?
N2 C3 1.483(2) . ?
N2 C9 1.493(2) . ?
N3 C4 1.346(2) . ?
N3 C8 1.345(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.507(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.508(2) . ?
C4 C5 1.387(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.379(2) . ?
C8 H8 0.9500 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.498(2) . ?
C10 C11 1.420(2) . ?
C10 C15 1.392(2) . ?
C11 C12 1.426(2) . ?
C12 C13 1.399(2) . ?
C12 C18 1.535(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.395(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(3) . ?
C15 H15 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.539(2) . ?
C18 C20 1.539(2) . ?
C18 C21 1.531(2) . ?
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 . ?
F1 C22 1.326(6) . ?
F2 C22 1.309(5) . ?
F3 C22 1.330(6) . ?
F1A C22A 1.316(11) . ?
F2A C22A 1.319(10) . ?
F3A C22A 1.325(9) . ?

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
O5 Ni1 O1 92.63(12) . . ?
O5 Ni1 N1 155.25(5) . . ?
O5 Ni1 N2 94.29(5) . . ?
O5 Ni1 N3 110.94(5) . . ?
O5 Ni1 O1A 92.09(19) . . ?
O1 Ni1 N1 83.67(13) . . ?
O1 Ni1 N2 165.23(17) . . ?
N1 Ni1 O1A 90.3(2) . . ?
N2 Ni1 N1 84.59(5) . . ?
N2 Ni1 O1A 173.44(18) . . ?
N3 Ni1 O1 104.7(2) . . ?
N3 Ni1 N1 93.62(5) . . ?
N3 Ni1 N2 84.93(5) . . ?
N3 Ni1 O1A 91.4(2) . . ?
O1 S1 C22 99.4(3) . . ?
O3 S1 O1 114.1(2) . . ?
O3 S1 O2 118.8(2) . . ?
O3 S1 C22 105.1(3) . . ?
O2 S1 O1 111.3(2) . . ?
O2 S1 C22 105.4(2) . . ?
O2A S1 C22A 100.4(4) . . ?
O2A S1 O3A 111.7(3) . . ?
O1A S1 C22A 103.8(5) . . ?
O1A S1 O2A 117.9(3) . . ?
O1A S1 O3A 116.7(3) . . ?
O3A S1 C22A 103.2(5) . . ?
C11 O5 Ni1 123.31(9) . . ?
S1 O1 Ni1 146.5(3) . . ?
C1 N1 Ni1 105.94(10) . . ?
C1 N1 C16 110.05(14) . . ?
C16 N1 Ni1 106.92(10) . . ?
C17 N1 Ni1 116.20(10) . . ?
C17 N1 C1 108.99(13) . . ?
C17 N1 C16 108.64(14) . . ?
C2 N2 Ni1 105.95(11) . . ?
C2 N2 C9 109.24(12) . . ?
C3 N2 Ni1 108.34(9) . . ?
C3 N2 C2 111.32(13) . . ?
C3 N2 C9 111.40(13) . . ?
C9 N2 Ni1 110.45(9) . . ?
C4 N3 Ni1 113.36(10) . . ?
C8 N3 Ni1 126.55(11) . . ?
C8 N3 C4 119.26(14) . . ?
N1 C1 H1A 109.6 . . ?
N1 C1 H1B 109.7 . . ?
N1 C1 C2 110.05(13) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.6 . . ?
N2 C2 C1 109.01(13) . . ?
N2 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N2 C3 H3A 108.9 . . ?
N2 C3 H3B 108.9 . . ?
N2 C3 C4 113.36(13) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
N3 C4 C3 117.14(13) . . ?
N3 C4 C5 121.54(15) . . ?
C5 C4 C3 121.25(14) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 C4 119.09(16) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.19(16) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 120.6 . . ?
C8 C7 C6 118.87(16) . . ?
C8 C7 H7 120.6 . . ?
N3 C8 C7 122.04(16) . . ?
N3 C8 H8 119.0 . . ?
C7 C8 H8 119.0 . . ?
N2 C9 H9A 108.9 . . ?
N2 C9 H9B 108.9 . . ?
N2 C9 C10 113.23(13) . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C11 C10 C9 119.32(15) . . ?
C15 C10 C9 119.81(15) . . ?
C15 C10 C11 120.79(15) . . ?
O5 C11 C10 120.18(14) . . ?
O5 C11 C12 121.01(13) . . ?
C10 C11 C12 118.79(14) . . ?
C11 C12 C18 121.03(14) . . ?
C13 C12 C11 117.98(14) . . ?
C13 C12 C18 120.99(14) . . ?
C12 C13 H13 118.6 . . ?
C14 C13 C12 122.70(16) . . ?
C14 C13 H13 118.6 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 118.99(16) . . ?
C15 C14 H14 120.5 . . ?
C10 C15 H15 119.7 . . ?
C14 C15 C10 120.67(16) . . ?
C14 C15 H15 119.7 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 C19 110.15(13) . . ?
C12 C18 C20 109.90(13) . . ?
C19 C18 C20 109.88(14) . . ?
C21 C18 C12 111.74(14) . . ?
C21 C18 C19 107.49(14) . . ?
C21 C18 C20 107.61(14) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
F1 C22 S1 111.3(4) . . ?
F1 C22 F3 106.8(4) . . ?
F2 C22 S1 111.0(3) . . ?
F2 C22 F1 107.7(4) . . ?
F2 C22 F3 108.4(4) . . ?
F3 C22 S1 111.5(3) . . ?
F1A C22A S1 110.4(7) . . ?
F1A C22A F2A 110.4(7) . . ?
F1A C22A F3A 106.7(7) . . ?
F2A C22A S1 111.2(6) . . ?
F2A C22A F3A 108.1(8) . . ?
F3A C22A S1 109.8(5) . . ?
S1 O1A Ni1 143.2(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
Ni1 O5 C11 C10 42.40(17) . . . . ?
Ni1 O5 C11 C12 -139.25(11) . . . . ?
Ni1 N1 C1 C2 -36.20(15) . . . . ?
Ni1 N2 C2 C1 -44.78(15) . . . . ?
Ni1 N2 C3 C4 14.63(16) . . . . ?
Ni1 N2 C9 C10 59.04(16) . . . . ?
Ni1 N3 C4 C3 14.33(18) . . . . ?
Ni1 N3 C4 C5 -168.68(13) . . . . ?
Ni1 N3 C8 C7 167.81(13) . . . . ?
O5 C11 C12 C13 179.49(13) . . . . ?
O5 C11 C12 C18 0.4(2) . . . . ?
O1 S1 C22 F1 178.9(5) . . . . ?
O1 S1 C22 F2 -61.1(5) . . . . ?
O1 S1 C22 F3 59.8(4) . . . . ?
O3 S1 O1 Ni1 73.2(6) . . . . ?
O3 S1 C22 F1 -62.8(5) . . . . ?
O3 S1 C22 F2 57.2(5) . . . . ?
O3 S1 C22 F3 178.1(4) . . . . ?
O2 S1 O1 Ni1 -64.6(7) . . . . ?
O2 S1 C22 F1 63.6(5) . . . . ?
O2 S1 C22 F2 -176.5(5) . . . . ?
O2 S1 C22 F3 -55.6(5) . . . . ?
N1 C1 C2 N2 55.94(18) . . . . ?
N2 C3 C4 N3 -19.9(2) . . . . ?
N2 C3 C4 C5 163.13(15) . . . . ?
N2 C9 C10 C11 -60.4(2) . . . . ?
N2 C9 C10 C15 122.75(16) . . . . ?
N3 C4 C5 C6 -1.2(3) . . . . ?
C2 N2 C3 C4 -101.48(16) . . . . ?
C2 N2 C9 C10 175.20(14) . . . . ?
C3 N2 C2 C1 72.78(17) . . . . ?
C3 N2 C9 C10 -61.40(17) . . . . ?
C3 C4 C5 C6 175.68(16) . . . . ?
C4 N3 C8 C7 -1.0(2) . . . . ?
C4 C5 C6 C7 0.2(3) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C6 C7 C8 N3 0.1(3) . . . . ?
C8 N3 C4 C3 -175.41(14) . . . . ?
C8 N3 C4 C5 1.6(2) . . . . ?
C9 N2 C2 C1 -163.77(14) . . . . ?
C9 N2 C3 C4 136.32(14) . . . . ?
C9 C10 C11 O5 4.6(2) . . . . ?
C9 C10 C11 C12 -173.81(14) . . . . ?
C9 C10 C15 C14 175.32(15) . . . . ?
C10 C11 C12 C13 -2.1(2) . . . . ?
C10 C11 C12 C18 178.78(13) . . . . ?
C11 C10 C15 C14 -1.5(2) . . . . ?
C11 C12 C13 C14 -0.2(2) . . . . ?
C11 C12 C18 C19 -58.60(18) . . . . ?
C11 C12 C18 C20 62.60(18) . . . . ?
C11 C12 C18 C21 -178.01(15) . . . . ?
C12 C13 C14 C15 1.7(2) . . . . ?
C13 C12 C18 C19 122.35(15) . . . . ?
C13 C12 C18 C20 -116.45(16) . . . . ?
C13 C12 C18 C21 2.9(2) . . . . ?
C13 C14 C15 C10 -0.9(2) . . . . ?
C15 C10 C11 O5 -178.62(14) . . . . ?
C15 C10 C11 C12 3.0(2) . . . . ?
C16 N1 C1 C2 79.05(17) . . . . ?
C17 N1 C1 C2 -161.92(14) . . . . ?
C18 C12 C13 C14 178.89(15) . . . . ?
C22 S1 O1 Ni1 -175.4(7) . . . . ?
C22A S1 O1A Ni1 143.4(9) . . . . ?
O2A S1 C22A F1A 53.1(8) . . . . ?
O2A S1 C22A F2A 176.1(8) . . . . ?
O2A S1 C22A F3A -64.3(9) . . . . ?
O2A S1 O1A Ni1 -106.7(8) . . . . ?
O1A S1 C22A F1A 175.5(7) . . . . ?
O1A S1 C22A F2A -61.6(8) . . . . ?
O1A S1 C22A F3A 58.1(9) . . . . ?
O3A S1 C22A F1A -62.3(8) . . . . ?
O3A S1 C22A F2A 60.7(9) . . . . ?
O3A S1 C22A F3A -179.7(8) . . . . ?
O3A S1 O1A Ni1 30.6(9) . . . . ?

_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 2.264
_oxdiff_exptl_absorpt_empirical_full_min 0.555
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
