# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_jk1117a
_database_code_depnum_ccdc_archive 'CCDC 2204584'
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2022-03-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
serhii.vasylevskyi@oist.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H8 F10 N2 Ni'
_chemical_formula_sum            'C13 H8 F10 N2 Ni'
_chemical_formula_weight         440.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         C13H18F10N2Ni1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.0066(5)
_cell_length_b                   34.6611(4)
_cell_length_c                   13.2116(7)
_cell_angle_alpha                90
_cell_angle_beta                 139.278(11)
_cell_angle_gamma                90
_cell_volume                     2989.4(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    61049
_cell_measurement_temperature    100
_cell_measurement_theta_max      33.5180
_cell_measurement_theta_min      2.4490
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.413
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.48156
_exptl_absorpt_correction_type   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 yellowish'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1744
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12 -4 2 0.0855
-11 1 -7 0.0756
-1 6 -14 0.0526
8 -3 10 0.0564
-5 -26 10 0.0548
-2 -42 6 0.0551
1 -49 1 0.0586
3 38 -8 0.0510
4 -41 -6 0.0749
1 46 -5 0.0612
-3 31 -11 0.0565
0 27 -12 0.0512
10 -27 -1 0.0830
4 -33 9 0.0588
8 -3 -10 0.0979
-3 -18 13 0.0495
0 -27 12 0.0512
12 7 0 0.0744
11 5 6 0.0579
9 3 9 0.0530
-1 -5 14 0.0475
2 32 10 0.0539
8 33 -4 0.0586
-3 -34 -9 0.0512
-8 -37 0 0.0532
-5 -38 -7 0.0451
-3 13 13 0.0605
8 36 -2 0.0584
1 48 2 0.0668
-1 -48 -2 0.0541
-4 34 9 0.0810
-1 37 -9 0.0486
-8 17 9 0.0899
-7 17 -10 0.0662
-11 5 4 0.0904
-11 -20 -3 0.0672
10 19 7 0.0505
7 16 11 0.0547
-3 -43 -6 0.0416
-5 -44 0 0.0461

_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.102
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            133245
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.963
_diffrn_reflns_theta_min         2.363
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -76.00  47.00   0.50    7.36    --   13.90 -77.00 150.00  246
  2  ω    -76.00  39.00   0.50    7.36    --   13.90 -38.00 -30.00  230
  3  ω   -104.00  11.00   0.50    7.36    --  -14.60 -38.00 -60.00  230
  4  ω    -42.00  75.00   0.50    7.36    --  -14.60  57.00   0.00  234
  5  ω    -76.00  37.00   0.50    7.36    --   13.90 -82.00 120.00  226
  6  ω    -20.00 103.00   0.50    7.36    --   13.90  79.00  67.00  246
  7  ω    -20.00 103.00   0.50    7.36    --   13.90  77.00-150.00  246
  8  ω    -40.00  75.00   0.50    7.36    --  -14.60  38.00-120.00  230
  9  ω    -50.00  75.00   0.50    7.36    --  -14.60  82.00  30.00  250
 10  ω    -40.00  75.00   0.50    7.36    --  -14.60  43.00 -79.00  230
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0352047000
_diffrn_orient_matrix_UB_12      -0.0038787000
_diffrn_orient_matrix_UB_13      -0.0699725000
_diffrn_orient_matrix_UB_21      0.0090554000
_diffrn_orient_matrix_UB_22      0.0198521000
_diffrn_orient_matrix_UB_23      -0.0070244000
_diffrn_orient_matrix_UB_31      0.1023948000
_diffrn_orient_matrix_UB_32      -0.0030945000
_diffrn_orient_matrix_UB_33      0.0427348000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10536
_reflns_number_total             11667
_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    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.110
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         11667
_refine_ls_number_restraints     336
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0537
_refine_ls_restrained_S_all      1.143
_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)+(0.0264P)²+6.0408P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1224
_refine_ls_wR_factor_ref         0.1251
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.6719(10)
 0.3281(10)
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. Rigid body (RIGU) restrains
 N5, N6, N7, N8, C12, C15, C18, C19, C21, C23, C24, C25, C26, C27, C28, C29,
 C30, C31, C32, C42
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
 N1, N2, N3, N4, C9, C10, C11, C13, C14, C16, C17, C20, C22, C33, C34, C35,
 C36, C37, C38, C39, C40, C41
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
4. Others
 Sof(N3)=Sof(N4)=Sof(C33)=Sof(H33)=Sof(C34)=Sof(H34)=Sof(C35)=Sof(H35)=
 Sof(C36)=Sof(C37)=Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=Sof(C39)=Sof(H39)=
 Sof(C40)=Sof(C41)=Sof(H41)=Sof(N7)=Sof(N8)=Sof(H12A)=Sof(H19A)=Sof(C27)=
 Sof(H27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29)=Sof(C30)=Sof(C31)=
 Sof(H31)=Sof(C32)=Sof(H32)=Sof(C42)=1-FVAR(1)
 Sof(N1)=Sof(N2)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10)=Sof(C11)=
 Sof(C13)=Sof(H13)=Sof(C14)=Sof(H14)=Sof(C16)=Sof(H16)=Sof(C17)=Sof(H17)=
 Sof(C20)=Sof(C22)=Sof(N5)=Sof(N6)=Sof(H12)=Sof(C15)=Sof(C18)=Sof(H18)=Sof(H19)=
 Sof(C21)=Sof(C23)=Sof(H23)=Sof(C24)=Sof(H24)=Sof(C25)=Sof(C26)=Sof(H26A)=
 Sof(H26B)=Sof(H26C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C13(H13), C14(H14), C16(H16), C17(H17), C33(H33), C34(H34),
 C35(H35), C39(H39), C41(H41), C12(H12), C12(H12A), C18(H18), C19(H19),
 C19(H19A), C23(H23), C24(H24), C27(H27), C31(H31), C32(H32)
5.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C38(H38A,H38B,H38C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C)
;
_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 0.35391(7) 0.30529(2) 0.22229(5) 0.02511(8) Uani 1 1 d . . . . .
F1 F 0.0831(4) 0.36185(8) 0.0274(3) 0.0467(6) Uani 1 1 d . . . . .
F2 F 0.3879(4) 0.38044(7) 0.1607(3) 0.0431(5) Uani 1 1 d . . . . .
F3 F 0.4943(4) 0.38306(7) 0.4239(3) 0.0405(5) Uani 1 1 d . . . . .
F4 F 0.1893(4) 0.36553(7) 0.2897(3) 0.0473(6) Uani 1 1 d . . . . .
F5 F 0.2357(5) 0.41817(7) 0.2313(4) 0.0583(7) Uani 1 1 d . . . . .
F6 F 0.7263(3) 0.34660(7) 0.4128(3) 0.0409(5) Uani 1 1 d . . . . .
F7 F 0.7484(4) 0.28465(8) 0.4512(3) 0.0451(6) Uani 1 1 d . . . . .
F8 F 0.5744(5) 0.33267(8) 0.1330(4) 0.0510(7) Uani 1 1 d . . . . .
F9 F 0.5977(4) 0.27187(7) 0.1731(3) 0.0406(5) Uani 1 1 d . . . . .
F10 F 0.8662(4) 0.30759(12) 0.3344(4) 0.0728(11) Uani 1 1 d . . . . .
N1 N 0.3190(6) 0.24697(10) 0.2212(4) 0.0137(5) Uani 0.666(3) 1 d . . P A 1
N2 N 0.0796(5) 0.29088(10) 0.1193(4) 0.0154(6) Uani 0.666(3) 1 d . . P A 1
N3 N 0.1343(19) 0.2692(4) 0.1513(14) 0.0439(18) Uani 0.334(3) 1 d . . P A 2
N4 N 0.426(2) 0.2457(4) 0.2672(15) 0.050(2) Uani 0.334(3) 1 d . . P A 2
C1 C 0.6288(5) 0.31252(10) 0.3351(4) 0.0287(6) Uani 1 1 d . . . . .
C2 C 0.2881(5) 0.35838(10) 0.1740(4) 0.0303(6) Uani 1 1 d . . . . .
C5 C 0.6697(5) 0.30601(11) 0.2448(5) 0.0361(7) Uani 1 1 d . . . . .
C6 C 0.3009(6) 0.38149(11) 0.2804(5) 0.0375(8) Uani 1 1 d . . . . .
C9 C 0.5950(8) 0.20170(16) 0.3333(7) 0.0258(10) Uani 0.666(3) 1 d . . P A 1
H9A H 0.623533 0.174780 0.359278 0.039 Uiso 0.666(3) 1 calc R U P A 1
H9B H 0.693473 0.216807 0.426409 0.039 Uiso 0.666(3) 1 calc R U P A 1
H9C H 0.603113 0.207821 0.267159 0.039 Uiso 0.666(3) 1 calc R U P A 1
C10 C -0.1021(7) 0.30139(15) 0.0452(7) 0.0257(10) Uani 0.666(3) 1 d . . P A 1
H10 H -0.136051 0.327444 0.025120 0.031 Uiso 0.666(3) 1 calc R U P A 1
C11 C 0.1238(6) 0.25178(13) 0.1428(5) 0.0149(6) Uani 0.666(3) 1 d . . P A 1
C13 C -0.2123(8) 0.23620(18) 0.0129(8) 0.0322(12) Uani 0.666(3) 1 d . . P A 1
H13 H -0.311492 0.218525 -0.023847 0.039 Uiso 0.666(3) 1 calc R U P A 1
C14 C 0.0606(8) 0.18447(14) 0.1240(6) 0.0257(9) Uani 0.666(3) 1 d . . P A 1
H14 H -0.022481 0.163608 0.092807 0.031 Uiso 0.666(3) 1 calc R U P A 1
C16 C 0.2509(8) 0.17906(14) 0.1991(6) 0.0234(8) Uani 0.666(3) 1 d . . P A 1
H16 H 0.299060 0.153978 0.219091 0.028 Uiso 0.666(3) 1 calc R U P A 1
C17 C -0.2503(7) 0.27410(15) -0.0061(6) 0.0300(10) Uani 0.666(3) 1 d . . P A 1
H17 H -0.375672 0.282801 -0.053517 0.036 Uiso 0.666(3) 1 calc R U P A 1
C20 C 0.3835(6) 0.21061(10) 0.2502(4) 0.0167(6) Uani 0.666(3) 1 d . . P A 1
C22 C -0.0120(6) 0.22310(12) 0.0926(5) 0.0186(6) Uani 0.666(3) 1 d . . P A 1
C33 C 0.518(2) 0.1791(5) 0.3159(17) 0.051(2) Uani 0.334(3) 1 d . . P A 2
H33 H 0.610738 0.159174 0.358203 0.061 Uiso 0.334(3) 1 calc R U P A 2
C34 C -0.005(3) 0.1955(5) 0.1049(18) 0.049(2) Uani 0.334(3) 1 d . . P A 2
H34 H -0.056582 0.171020 0.088460 0.059 Uiso 0.334(3) 1 calc R U P A 2
C35 C 0.573(3) 0.2134(5) 0.330(2) 0.047(3) Uani 0.334(3) 1 d . . P A 2
H35 H 0.702268 0.218571 0.377796 0.056 Uiso 0.334(3) 1 calc R U P A 2
C36 C -0.049(3) 0.2672(5) 0.082(2) 0.062(4) Uani 0.334(3) 1 d . . P A 2
C37 C 0.258(2) 0.2383(5) 0.2019(17) 0.045(2) Uani 0.334(3) 1 d . . P A 2
C38 C -0.161(3) 0.2990(5) 0.0345(19) 0.048(3) Uani 0.334(3) 1 d . . P A 2
H38A H -0.177485 0.312981 -0.037065 0.071 Uiso 0.334(3) 1 calc R U P A 2
H38B H -0.093018 0.315094 0.122359 0.071 Uiso 0.334(3) 1 calc R U P A 2
H38C H -0.293546 0.291824 -0.015878 0.071 Uiso 0.334(3) 1 calc R U P A 2
C39 C -0.145(3) 0.2293(5) 0.044(2) 0.047(2) Uani 0.334(3) 1 d . . P A 2
H39 H -0.280346 0.226465 -0.012205 0.057 Uiso 0.334(3) 1 calc R U P A 2
C40 C 0.181(2) 0.1975(5) 0.1775(17) 0.050(2) Uani 0.334(3) 1 d . . P A 2
C41 C 0.313(3) 0.1701(5) 0.235(2) 0.054(3) Uani 0.334(3) 1 d . . P A 2
H41 H 0.275959 0.144488 0.224977 0.064 Uiso 0.334(3) 1 calc R U P A 2
Ni2 Ni 0.39094(6) 0.44842(2) 0.74543(5) 0.02114(7) Uani 1 1 d . . . . .
F11 F 0.5535(3) 0.39669(7) 0.9677(3) 0.0389(5) Uani 1 1 d . . . . .
F12 F 0.6176(3) 0.37919(6) 0.8497(3) 0.0407(6) Uani 1 1 d . . . . .
F13 F 0.2049(3) 0.36358(6) 0.5859(3) 0.0367(5) Uani 1 1 d . . . . .
F14 F 0.3551(4) 0.33314(6) 0.7926(3) 0.0479(6) Uani 1 1 d . . . . .
F15 F 0.1480(3) 0.38021(6) 0.7075(3) 0.0382(5) Uani 1 1 d . . . . .
F16 F 0.4380(4) 0.40737(7) 0.5904(3) 0.0431(5) Uani 1 1 d . . . . .
F17 F 0.3241(3) 0.46584(7) 0.5105(3) 0.0409(5) Uani 1 1 d . . . . .
F18 F 0.6975(3) 0.49421(6) 0.7749(3) 0.0370(5) Uani 1 1 d . . . . .
F19 F 0.8176(4) 0.43750(7) 0.8678(3) 0.0416(6) Uani 1 1 d . . . . .
F20 F 0.7049(5) 0.45378(10) 0.6560(4) 0.0579(8) Uani 1 1 d . . . . .
N5 N 0.3095(7) 0.46072(15) 0.8417(5) 0.0253(7) Uani 0.666(3) 1 d . . P A 1
N6 N 0.2819(6) 0.50369(11) 0.7021(5) 0.0231(6) Uani 0.666(3) 1 d . . P A 1
N7 N 0.3030(12) 0.50224(18) 0.6685(9) 0.0168(10) Uani 0.334(3) 1 d . . P A 2
N8 N 0.2777(11) 0.4750(3) 0.8068(9) 0.0178(10) Uani 0.334(3) 1 d . . P A 2
C3 C 0.4704(5) 0.39715(8) 0.8235(4) 0.0271(6) Uani 1 1 d . . . . .
C4 C 0.4550(5) 0.44283(9) 0.6427(4) 0.0267(6) Uani 1 1 d . . . . .
C7 C 0.2927(5) 0.36815(8) 0.7261(5) 0.0298(6) Uani 1 1 d . . . . .
C8 C 0.6713(5) 0.45677(10) 0.7364(5) 0.0322(7) Uani 1 1 d . . . . .
C12 C 0.1493(5) 0.56950(10) 0.6553(4) 0.0296(5) Uani 1 1 d . . . . .
H12 H 0.117303 0.593776 0.611524 0.035 Uiso 0.666(3) 1 calc R U P A 1
H12A H 0.095836 0.592632 0.648597 0.035 Uiso 0.334(3) 1 calc R U P A 2
C15 C 0.1690(7) 0.52302(14) 0.8087(5) 0.0271(6) Uani 0.666(3) 1 d . . P A 1
C18 C 0.2891(7) 0.44793(16) 0.9255(6) 0.0297(7) Uani 0.666(3) 1 d . . P A 1
H18 H 0.327508 0.422858 0.963995 0.036 Uiso 0.666(3) 1 calc R U P A 1
C19 C 0.1487(5) 0.50878(11) 0.8892(4) 0.0315(5) Uani 1 1 d . . . . .
H19 H 0.087921 0.524715 0.902357 0.038 Uiso 0.666(3) 1 calc R U P A 1
H19A H 0.123187 0.509017 0.943830 0.038 Uiso 0.334(3) 1 calc R U P A 2
C21 C 0.2499(7) 0.49677(15) 0.7850(6) 0.0243(6) Uani 0.666(3) 1 d . . P A 1
C23 C 0.1186(8) 0.55939(14) 0.7409(6) 0.0318(7) Uani 0.666(3) 1 d . . P A 1
H23 H 0.062751 0.577689 0.752329 0.038 Uiso 0.666(3) 1 calc R U P A 1
C24 C 0.2083(8) 0.47282(17) 0.9555(7) 0.0325(8) Uani 0.666(3) 1 d . . P A 1
H24 H 0.196814 0.465154 1.016084 0.039 Uiso 0.666(3) 1 calc R U P A 1
C25 C 0.2350(7) 0.53880(13) 0.6414(5) 0.0246(6) Uani 0.666(3) 1 d . . P A 1
C26 C 0.2648(8) 0.54778(15) 0.5496(7) 0.0307(8) Uani 0.666(3) 1 d . . P A 1
H26A H 0.169176 0.533150 0.455070 0.046 Uiso 0.666(3) 1 calc R U P A 1
H26B H 0.401974 0.541177 0.608806 0.046 Uiso 0.666(3) 1 calc R U P A 1
H26C H 0.242425 0.574826 0.525665 0.046 Uiso 0.666(3) 1 calc R U P A 1
C27 C 0.1161(12) 0.5415(3) 0.8028(11) 0.0234(10) Uani 0.334(3) 1 d . . P A 2
H27 H 0.057578 0.563608 0.796479 0.028 Uiso 0.334(3) 1 calc R U P A 2
C28 C 0.2574(13) 0.4387(3) 0.9568(11) 0.0226(13) Uani 0.334(3) 1 d . . P A 2
H28A H 0.149062 0.420741 0.880285 0.034 Uiso 0.334(3) 1 calc R U P A 2
H28B H 0.253621 0.445597 1.024912 0.034 Uiso 0.334(3) 1 calc R U P A 2
H28C H 0.386947 0.426909 1.015794 0.034 Uiso 0.334(3) 1 calc R U P A 2
C29 C 0.2303(10) 0.4742(2) 0.8774(8) 0.0175(9) Uani 0.334(3) 1 d . . P A 2
C30 C 0.2445(11) 0.5076(2) 0.7337(10) 0.0149(9) Uani 0.334(3) 1 d . . P A 2
C31 C 0.2043(12) 0.5680(2) 0.5832(10) 0.0220(10) Uani 0.334(3) 1 d . . P A 2
H31 H 0.191630 0.588943 0.532492 0.026 Uiso 0.334(3) 1 calc R U P A 2
C32 C 0.2795(13) 0.5320(2) 0.5954(11) 0.0200(11) Uani 0.334(3) 1 d . . P A 2
H32 H 0.315190 0.529111 0.548140 0.024 Uiso 0.334(3) 1 calc R U P A 2
C42 C 0.1666(11) 0.5419(2) 0.7286(10) 0.0189(9) Uani 0.334(3) 1 d . . 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 N1 2.050(4) . ?
Ni1 N2 1.994(3) . ?
Ni1 N3 2.037(13) . ?
Ni1 N4 2.120(13) . ?
Ni1 C1 1.907(4) . ?
Ni1 C2 1.895(4) . ?
Ni1 C11 2.486(4) . ?
Ni1 C37 2.450(17) . ?
F1 C2 1.397(4) . ?
F2 C2 1.371(4) . ?
F3 C6 1.335(5) . ?
F4 C6 1.332(5) . ?
F5 C6 1.349(4) . ?
F6 C1 1.372(4) . ?
F7 C1 1.391(4) . ?
F8 C5 1.345(5) . ?
F9 C5 1.335(4) . ?
F10 C5 1.320(4) . ?
N1 C11 1.360(5) . ?
N1 C20 1.333(5) . ?
N2 C10 1.304(5) . ?
N2 C11 1.386(5) . ?
N3 C36 1.29(2) . ?
N3 C37 1.37(2) . ?
N4 C35 1.50(2) . ?
N4 C37 1.205(19) . ?
C1 C5 1.544(5) . ?
C2 C6 1.537(5) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C9 C20 1.502(6) . ?
C10 H10 0.9300 . ?
C10 C17 1.425(7) . ?
C11 C22 1.381(6) . ?
C13 H13 0.9300 . ?
C13 C17 1.338(8) . ?
C13 C22 1.461(7) . ?
C14 H14 0.9300 . ?
C14 C16 1.334(8) . ?
C14 C22 1.427(6) . ?
C16 H16 0.9300 . ?
C16 C20 1.434(6) . ?
C17 H17 0.9300 . ?
C33 H33 0.9300 . ?
C33 C35 1.26(2) . ?
C33 C41 1.46(2) . ?
C34 H34 0.9300 . ?
C34 C39 1.51(3) . ?
C34 C40 1.29(2) . ?
C35 H35 0.9300 . ?
C36 C38 1.34(2) . ?
C36 C39 1.47(2) . ?
C37 C40 1.52(2) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39 0.9300 . ?
C40 C41 1.31(2) . ?
C41 H41 0.9300 . ?
Ni2 N5 2.009(4) . ?
Ni2 N6 2.059(4) . ?
Ni2 N7 1.983(6) . ?
Ni2 N8 2.045(8) . ?
Ni2 C3 1.900(3) . ?
Ni2 C4 1.900(3) . ?
Ni2 C21 2.488(5) . ?
Ni2 C30 2.457(8) . ?
F11 C3 1.386(4) . ?
F12 C3 1.379(4) . ?
F13 C7 1.327(5) . ?
F14 C7 1.343(4) . ?
F15 C7 1.339(4) . ?
F16 C4 1.356(4) . ?
F17 C4 1.391(4) . ?
F18 C8 1.345(4) . ?
F19 C8 1.323(4) . ?
F20 C8 1.338(4) . ?
N5 C18 1.345(7) . ?
N5 C21 1.342(7) . ?
N6 C21 1.377(7) . ?
N6 C25 1.331(6) . ?
N7 C30 1.371(11) . ?
N7 C32 1.308(10) . ?
N8 C29 1.330(11) . ?
N8 C30 1.355(11) . ?
C3 C7 1.537(4) . ?
C4 C8 1.546(5) . ?
C12 H12 0.9300 . ?
C12 H12A 0.9300 . ?
C12 C23 1.422(7) . ?
C12 C25 1.463(6) . ?
C12 C31 1.417(10) . ?
C12 C42 1.275(9) . ?
C15 C19 1.321(6) . ?
C15 C21 1.402(7) . ?
C15 C23 1.400(7) . ?
C18 H18 0.9300 . ?
C18 C24 1.428(8) . ?
C19 H19 0.9300 . ?
C19 H19A 0.9300 . ?
C19 C24 1.373(7) . ?
C19 C27 1.459(11) . ?
C19 C29 1.522(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.485(8) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C42 1.403(13) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C28 C29 1.505(12) . ?
C30 C42 1.396(10) . ?
C31 H31 0.9300 . ?
C31 C32 1.401(11) . ?
C32 H32 0.9300 . ?

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
N1 Ni1 C11 33.16(14) . . ?
N2 Ni1 N1 66.97(14) . . ?
N2 Ni1 C11 33.82(13) . . ?
N3 Ni1 N4 63.3(5) . . ?
N3 Ni1 C37 33.9(5) . . ?
N4 Ni1 C37 29.5(5) . . ?
C1 Ni1 N1 105.80(15) . . ?
C1 Ni1 N2 172.20(15) . . ?
C1 Ni1 N3 148.7(4) . . ?
C1 Ni1 N4 85.7(4) . . ?
C1 Ni1 C11 138.93(14) . . ?
C1 Ni1 C37 115.1(4) . . ?
C2 Ni1 N1 160.32(15) . . ?
C2 Ni1 N2 93.80(14) . . ?
C2 Ni1 N3 117.6(4) . . ?
C2 Ni1 N4 176.9(4) . . ?
C2 Ni1 C1 93.61(15) . . ?
C2 Ni1 C11 127.44(14) . . ?
C2 Ni1 C37 151.2(4) . . ?
C11 N1 Ni1 91.3(2) . . ?
C20 N1 Ni1 152.5(3) . . ?
C20 N1 C11 116.0(4) . . ?
C10 N2 Ni1 149.1(3) . . ?
C10 N2 C11 117.9(4) . . ?
C11 N2 Ni1 93.0(2) . . ?
C36 N3 Ni1 144.9(13) . . ?
C36 N3 C37 125.2(16) . . ?
C37 N3 Ni1 89.8(9) . . ?
C35 N4 Ni1 150.0(11) . . ?
C37 N4 Ni1 90.6(11) . . ?
C37 N4 C35 119.3(14) . . ?
F6 C1 Ni1 119.0(2) . . ?
F6 C1 F7 104.1(3) . . ?
F6 C1 C5 104.5(3) . . ?
F7 C1 Ni1 107.2(2) . . ?
F7 C1 C5 103.9(3) . . ?
C5 C1 Ni1 116.6(2) . . ?
F1 C2 Ni1 108.7(2) . . ?
F1 C2 C6 103.9(3) . . ?
F2 C2 Ni1 119.0(2) . . ?
F2 C2 F1 102.8(3) . . ?
F2 C2 C6 105.2(3) . . ?
C6 C2 Ni1 115.5(3) . . ?
F8 C5 C1 111.4(3) . . ?
F9 C5 F8 106.1(3) . . ?
F9 C5 C1 111.2(3) . . ?
F10 C5 F8 107.0(3) . . ?
F10 C5 F9 108.0(3) . . ?
F10 C5 C1 112.8(3) . . ?
F3 C6 F5 107.2(3) . . ?
F3 C6 C2 110.3(3) . . ?
F4 C6 F3 107.4(3) . . ?
F4 C6 F5 107.6(3) . . ?
F4 C6 C2 111.9(3) . . ?
F5 C6 C2 112.1(3) . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C20 C9 H9A 109.5 . . ?
C20 C9 H9B 109.5 . . ?
C20 C9 H9C 109.5 . . ?
N2 C10 H10 119.0 . . ?
N2 C10 C17 121.9(4) . . ?
C17 C10 H10 119.0 . . ?
N1 C11 Ni1 55.5(2) . . ?
N1 C11 N2 108.7(4) . . ?
N1 C11 C22 126.8(4) . . ?
N2 C11 Ni1 53.2(2) . . ?
C22 C11 Ni1 177.2(3) . . ?
C22 C11 N2 124.5(4) . . ?
C17 C13 H13 120.6 . . ?
C17 C13 C22 118.7(5) . . ?
C22 C13 H13 120.6 . . ?
C16 C14 H14 120.9 . . ?
C16 C14 C22 118.3(4) . . ?
C22 C14 H14 120.9 . . ?
C14 C16 H16 118.9 . . ?
C14 C16 C20 122.2(4) . . ?
C20 C16 H16 118.9 . . ?
C10 C17 H17 119.4 . . ?
C13 C17 C10 121.1(4) . . ?
C13 C17 H17 119.4 . . ?
N1 C20 C9 120.8(4) . . ?
N1 C20 C16 120.8(4) . . ?
C16 C20 C9 118.4(4) . . ?
C11 C22 C13 115.8(4) . . ?
C11 C22 C14 115.9(4) . . ?
C14 C22 C13 128.3(4) . . ?
C35 C33 H33 119.2 . . ?
C35 C33 C41 121.6(17) . . ?
C41 C33 H33 119.2 . . ?
C39 C34 H34 117.0 . . ?
C40 C34 H34 117.0 . . ?
C40 C34 C39 126.0(16) . . ?
N4 C35 H35 120.4 . . ?
C33 C35 N4 119.1(16) . . ?
C33 C35 H35 120.4 . . ?
N3 C36 C38 121.4(16) . . ?
N3 C36 C39 120.0(16) . . ?
C38 C36 C39 118.4(16) . . ?
N3 C37 Ni1 56.2(8) . . ?
N3 C37 C40 120.0(15) . . ?
N4 C37 Ni1 59.9(10) . . ?
N4 C37 N3 116.0(16) . . ?
N4 C37 C40 124.0(15) . . ?
C40 C37 Ni1 175.5(12) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39 123.0 . . ?
C36 C39 C34 114.0(15) . . ?
C36 C39 H39 123.0 . . ?
C34 C40 C37 114.7(16) . . ?
C34 C40 C41 130.2(18) . . ?
C41 C40 C37 115.1(15) . . ?
C33 C41 H41 119.6 . . ?
C40 C41 C33 120.8(16) . . ?
C40 C41 H41 119.6 . . ?
N5 Ni2 N6 66.1(2) . . ?
N5 Ni2 C21 32.55(18) . . ?
N6 Ni2 C21 33.58(18) . . ?
N7 Ni2 N8 67.4(3) . . ?
N7 Ni2 C30 33.9(3) . . ?
N8 Ni2 C30 33.5(3) . . ?
C3 Ni2 N5 93.35(19) . . ?
C3 Ni2 N6 159.48(18) . . ?
C3 Ni2 N7 177.0(3) . . ?
C3 Ni2 N8 109.6(3) . . ?
C3 Ni2 C21 125.90(17) . . ?
C3 Ni2 C30 143.1(2) . . ?
C4 Ni2 N5 172.99(18) . . ?
C4 Ni2 N6 106.90(17) . . ?
C4 Ni2 N7 89.4(3) . . ?
C4 Ni2 N8 156.6(3) . . ?
C4 Ni2 C3 93.62(15) . . ?
C4 Ni2 C21 140.46(16) . . ?
C4 Ni2 C30 123.2(2) . . ?
C18 N5 Ni2 147.1(4) . . ?
C21 N5 Ni2 93.8(3) . . ?
C21 N5 C18 119.1(5) . . ?
C21 N6 Ni2 90.6(3) . . ?
C25 N6 Ni2 152.7(4) . . ?
C25 N6 C21 116.7(5) . . ?
C30 N7 Ni2 92.4(5) . . ?
C32 N7 Ni2 151.9(7) . . ?
C32 N7 C30 115.7(7) . . ?
C29 N8 Ni2 150.4(7) . . ?
C29 N8 C30 119.4(8) . . ?
C30 N8 Ni2 90.2(5) . . ?
F11 C3 Ni2 109.0(2) . . ?
F11 C3 C7 104.6(3) . . ?
F12 C3 Ni2 119.1(2) . . ?
F12 C3 F11 103.6(3) . . ?
F12 C3 C7 104.6(3) . . ?
C7 C3 Ni2 114.5(2) . . ?
F16 C4 Ni2 118.5(2) . . ?
F16 C4 F17 104.2(3) . . ?
F16 C4 C8 104.5(3) . . ?
F17 C4 Ni2 109.4(2) . . ?
F17 C4 C8 103.9(3) . . ?
C8 C4 Ni2 115.0(2) . . ?
F13 C7 F14 107.1(3) . . ?
F13 C7 F15 107.5(3) . . ?
F13 C7 C3 111.6(3) . . ?
F14 C7 C3 112.0(3) . . ?
F15 C7 F14 107.7(3) . . ?
F15 C7 C3 110.7(3) . . ?
F18 C8 C4 111.0(3) . . ?
F19 C8 F18 106.6(3) . . ?
F19 C8 F20 108.0(3) . . ?
F19 C8 C4 112.2(3) . . ?
F20 C8 F18 106.3(3) . . ?
F20 C8 C4 112.4(3) . . ?
C23 C12 H12 122.5 . . ?
C23 C12 C25 114.9(4) . . ?
C25 C12 H12 122.5 . . ?
C31 C12 H12A 117.1 . . ?
C42 C12 H12A 117.1 . . ?
C42 C12 C31 125.8(5) . . ?
C19 C15 C21 113.9(4) . . ?
C19 C15 C23 130.6(5) . . ?
C23 C15 C21 115.5(5) . . ?
N5 C18 H18 120.0 . . ?
N5 C18 C24 120.0(5) . . ?
C24 C18 H18 120.0 . . ?
C15 C19 H19 116.7 . . ?
C15 C19 C24 126.5(4) . . ?
C24 C19 H19 116.7 . . ?
C27 C19 H19A 124.8 . . ?
C27 C19 C29 110.5(5) . . ?
C29 C19 H19A 124.8 . . ?
N5 C21 Ni2 53.7(3) . . ?
N5 C21 N6 109.5(4) . . ?
N5 C21 C15 124.6(5) . . ?
N6 C21 Ni2 55.8(2) . . ?
N6 C21 C15 125.9(5) . . ?
C15 C21 Ni2 178.1(4) . . ?
C12 C23 H23 118.7 . . ?
C15 C23 C12 122.7(4) . . ?
C15 C23 H23 118.7 . . ?
C18 C24 H24 122.1 . . ?
C19 C24 C18 115.8(5) . . ?
C19 C24 H24 122.1 . . ?
N6 C25 C12 124.2(5) . . ?
N6 C25 C26 119.0(5) . . ?
C12 C25 C26 116.7(4) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C19 C27 H27 117.6 . . ?
C42 C27 C19 124.8(7) . . ?
C42 C27 H27 117.6 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
N8 C29 C19 124.1(7) . . ?
N8 C29 C28 122.2(8) . . ?
C28 C29 C19 113.6(6) . . ?
N7 C30 Ni2 53.7(4) . . ?
N7 C30 C42 125.1(8) . . ?
N8 C30 Ni2 56.3(4) . . ?
N8 C30 N7 110.1(7) . . ?
N8 C30 C42 124.9(8) . . ?
C42 C30 Ni2 178.1(6) . . ?
C12 C31 H31 123.1 . . ?
C32 C31 C12 113.9(7) . . ?
C32 C31 H31 123.1 . . ?
N7 C32 C31 124.5(9) . . ?
N7 C32 H32 117.7 . . ?
C31 C32 H32 117.7 . . ?
C12 C42 C27 128.8(7) . . ?
C12 C42 C30 115.1(7) . . ?
C30 C42 C27 116.1(8) . . ?

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 N1 C11 N2 -1.4(3) . . . . ?
Ni1 N1 C11 C22 178.2(4) . . . . ?
Ni1 N1 C20 C9 4.7(9) . . . . ?
Ni1 N1 C20 C16 -173.6(5) . . . . ?
Ni1 N2 C10 C17 179.2(5) . . . . ?
Ni1 N2 C11 N1 1.4(3) . . . . ?
Ni1 N2 C11 C22 -178.2(4) . . . . ?
Ni1 N3 C36 C38 -4(3) . . . . ?
Ni1 N3 C36 C39 172.0(12) . . . . ?
Ni1 N3 C37 N4 4.1(14) . . . . ?
Ni1 N3 C37 C40 -177.2(11) . . . . ?
Ni1 N4 C35 C33 -176.8(15) . . . . ?
Ni1 N4 C37 N3 -4.0(13) . . . . ?
Ni1 N4 C37 C40 177.4(13) . . . . ?
Ni1 C1 C5 F8 66.3(4) . . . . ?
Ni1 C1 C5 F9 -51.8(4) . . . . ?
Ni1 C1 C5 F10 -173.3(3) . . . . ?
Ni1 C2 C6 F3 65.7(4) . . . . ?
Ni1 C2 C6 F4 -53.9(4) . . . . ?
Ni1 C2 C6 F5 -174.8(3) . . . . ?
F1 C2 C6 F3 -175.3(3) . . . . ?
F1 C2 C6 F4 65.1(4) . . . . ?
F1 C2 C6 F5 -55.9(4) . . . . ?
F2 C2 C6 F3 -67.6(4) . . . . ?
F2 C2 C6 F4 172.8(3) . . . . ?
F2 C2 C6 F5 51.8(4) . . . . ?
F6 C1 C5 F8 -67.1(4) . . . . ?
F6 C1 C5 F9 174.7(3) . . . . ?
F6 C1 C5 F10 53.2(4) . . . . ?
F7 C1 C5 F8 -175.9(3) . . . . ?
F7 C1 C5 F9 65.9(4) . . . . ?
F7 C1 C5 F10 -55.6(4) . . . . ?
N1 Ni1 C2 F1 -24.4(6) . . . . ?
N1 Ni1 C2 F2 -141.5(4) . . . . ?
N1 Ni1 C2 C6 91.8(5) . . . . ?
N1 C11 C22 C13 179.0(5) . . . . ?
N1 C11 C22 C14 -1.5(7) . . . . ?
N2 Ni1 C2 F1 -36.3(3) . . . . ?
N2 Ni1 C2 F2 -153.4(3) . . . . ?
N2 Ni1 C2 C6 80.0(3) . . . . ?
N2 C10 C17 C13 -3.5(10) . . . . ?
N2 C11 C22 C13 -1.5(7) . . . . ?
N2 C11 C22 C14 178.0(4) . . . . ?
N3 Ni1 C2 F1 -36.8(5) . . . . ?
N3 Ni1 C2 F2 -153.8(4) . . . . ?
N3 Ni1 C2 C6 79.5(5) . . . . ?
N3 C36 C39 C34 5(2) . . . . ?
N3 C37 C40 C34 1(2) . . . . ?
N3 C37 C40 C41 -177.5(14) . . . . ?
N4 C37 C40 C34 -180.0(15) . . . . ?
N4 C37 C40 C41 1(2) . . . . ?
C1 Ni1 C2 F1 146.1(2) . . . . ?
C1 Ni1 C2 F2 29.1(3) . . . . ?
C1 Ni1 C2 C6 -97.6(3) . . . . ?
C10 N2 C11 Ni1 178.4(5) . . . . ?
C10 N2 C11 N1 179.8(4) . . . . ?
C10 N2 C11 C22 0.2(7) . . . . ?
C11 Ni1 C2 F1 -32.6(3) . . . . ?
C11 Ni1 C2 F2 -149.7(2) . . . . ?
C11 Ni1 C2 C6 83.7(3) . . . . ?
C11 N1 C20 C9 178.8(4) . . . . ?
C11 N1 C20 C16 0.5(6) . . . . ?
C11 N2 C10 C17 2.3(8) . . . . ?
C14 C16 C20 N1 -1.3(7) . . . . ?
C14 C16 C20 C9 -179.7(5) . . . . ?
C16 C14 C22 C11 0.6(7) . . . . ?
C16 C14 C22 C13 -180.0(6) . . . . ?
C17 C13 C22 C11 0.2(8) . . . . ?
C17 C13 C22 C14 -179.2(6) . . . . ?
C20 N1 C11 Ni1 -177.3(4) . . . . ?
C20 N1 C11 N2 -178.7(3) . . . . ?
C20 N1 C11 C22 1.0(6) . . . . ?
C22 C13 C17 C10 2.1(10) . . . . ?
C22 C14 C16 C20 0.7(8) . . . . ?
C34 C40 C41 C33 -179.1(16) . . . . ?
C35 N4 C37 Ni1 -177.5(15) . . . . ?
C35 N4 C37 N3 178.5(12) . . . . ?
C35 N4 C37 C40 0(2) . . . . ?
C35 C33 C41 C40 -1(3) . . . . ?
C36 N3 C37 Ni1 177.5(17) . . . . ?
C36 N3 C37 N4 -178.4(16) . . . . ?
C36 N3 C37 C40 0(2) . . . . ?
C37 Ni1 C2 F1 -30.3(8) . . . . ?
C37 Ni1 C2 F2 -147.3(7) . . . . ?
C37 Ni1 C2 C6 86.0(8) . . . . ?
C37 N3 C36 C38 -179.3(16) . . . . ?
C37 N3 C36 C39 -4(3) . . . . ?
C37 N4 C35 C33 -2(2) . . . . ?
C37 C40 C41 C33 0(2) . . . . ?
C38 C36 C39 C34 -179.3(16) . . . . ?
C39 C34 C40 C37 0(2) . . . . ?
C39 C34 C40 C41 179.1(18) . . . . ?
C40 C34 C39 C36 -3(2) . . . . ?
C41 C33 C35 N4 2(2) . . . . ?
Ni2 N5 C18 C24 -177.8(5) . . . . ?
Ni2 N5 C21 N6 -1.1(4) . . . . ?
Ni2 N5 C21 C15 179.3(4) . . . . ?
Ni2 N6 C21 N5 1.1(4) . . . . ?
Ni2 N6 C21 C15 -179.3(4) . . . . ?
Ni2 N6 C25 C12 -179.9(5) . . . . ?
Ni2 N6 C25 C26 1.8(10) . . . . ?
Ni2 N7 C30 N8 -0.4(7) . . . . ?
Ni2 N7 C30 C42 178.2(7) . . . . ?
Ni2 N7 C32 C31 -176.8(10) . . . . ?
Ni2 N8 C29 C19 176.5(8) . . . . ?
Ni2 N8 C29 C28 -2.2(16) . . . . ?
Ni2 N8 C30 N7 0.4(7) . . . . ?
Ni2 N8 C30 C42 -178.3(7) . . . . ?
Ni2 C3 C7 F13 64.7(3) . . . . ?
Ni2 C3 C7 F14 -175.2(2) . . . . ?
Ni2 C3 C7 F15 -55.0(4) . . . . ?
Ni2 C4 C8 F18 -58.3(4) . . . . ?
Ni2 C4 C8 F19 60.9(4) . . . . ?
Ni2 C4 C8 F20 -177.2(3) . . . . ?
F11 C3 C7 F13 -176.1(2) . . . . ?
F11 C3 C7 F14 -56.0(4) . . . . ?
F11 C3 C7 F15 64.2(3) . . . . ?
F12 C3 C7 F13 -67.4(3) . . . . ?
F12 C3 C7 F14 52.6(4) . . . . ?
F12 C3 C7 F15 172.8(3) . . . . ?
F16 C4 C8 F18 170.2(3) . . . . ?
F16 C4 C8 F19 -70.7(4) . . . . ?
F16 C4 C8 F20 51.3(4) . . . . ?
F17 C4 C8 F18 61.2(4) . . . . ?
F17 C4 C8 F19 -179.6(3) . . . . ?
F17 C4 C8 F20 -57.7(4) . . . . ?
N5 C18 C24 C19 2.3(7) . . . . ?
N6 Ni2 C4 F16 -149.8(3) . . . . ?
N6 Ni2 C4 F17 -30.8(2) . . . . ?
N6 Ni2 C4 C8 85.6(3) . . . . ?
N7 Ni2 C4 F16 -150.0(3) . . . . ?
N7 Ni2 C4 F17 -30.9(3) . . . . ?
N7 Ni2 C4 C8 85.5(3) . . . . ?
N7 C30 C42 C12 0.7(11) . . . . ?
N7 C30 C42 C27 -179.9(7) . . . . ?
N8 Ni2 C4 F16 -143.1(6) . . . . ?
N8 Ni2 C4 F17 -24.1(7) . . . . ?
N8 Ni2 C4 C8 92.4(6) . . . . ?
N8 C30 C42 C12 179.1(7) . . . . ?
N8 C30 C42 C27 -1.5(11) . . . . ?
C3 Ni2 C4 F16 29.8(3) . . . . ?
C3 Ni2 C4 F17 148.8(2) . . . . ?
C3 Ni2 C4 C8 -94.8(3) . . . . ?
C12 C31 C32 N7 -1.4(12) . . . . ?
C15 C19 C24 C18 -3.9(7) . . . . ?
C18 N5 C21 Ni2 -178.2(5) . . . . ?
C18 N5 C21 N6 -179.3(4) . . . . ?
C18 N5 C21 C15 1.1(7) . . . . ?
C19 C15 C21 N5 -2.2(7) . . . . ?
C19 C15 C21 N6 178.2(4) . . . . ?
C19 C15 C23 C12 -179.0(4) . . . . ?
C19 C27 C42 C12 -177.6(7) . . . . ?
C19 C27 C42 C30 3.1(11) . . . . ?
C21 Ni2 C4 F16 -148.6(2) . . . . ?
C21 Ni2 C4 F17 -29.5(3) . . . . ?
C21 Ni2 C4 C8 86.9(3) . . . . ?
C21 N5 C18 C24 -1.1(7) . . . . ?
C21 N6 C25 C12 -1.2(6) . . . . ?
C21 N6 C25 C26 -179.5(4) . . . . ?
C21 C15 C19 C24 3.7(7) . . . . ?
C21 C15 C23 C12 -0.8(7) . . . . ?
C23 C12 C25 N6 0.2(6) . . . . ?
C23 C12 C25 C26 178.5(4) . . . . ?
C23 C15 C19 C24 -178.0(5) . . . . ?
C23 C15 C21 N5 179.2(4) . . . . ?
C23 C15 C21 N6 -0.3(7) . . . . ?
C25 N6 C21 Ni2 -179.4(4) . . . . ?
C25 N6 C21 N5 -178.3(4) . . . . ?
C25 N6 C21 C15 1.3(7) . . . . ?
C25 C12 C23 C15 0.8(6) . . . . ?
C27 C19 C29 N8 4.2(8) . . . . ?
C27 C19 C29 C28 -177.0(6) . . . . ?
C29 N8 C30 Ni2 179.8(8) . . . . ?
C29 N8 C30 N7 -179.8(7) . . . . ?
C29 N8 C30 C42 1.5(12) . . . . ?
C29 C19 C27 C42 -4.2(9) . . . . ?
C30 Ni2 C4 F16 -148.2(3) . . . . ?
C30 Ni2 C4 F17 -29.1(3) . . . . ?
C30 Ni2 C4 C8 87.3(3) . . . . ?
C30 N7 C32 C31 1.3(13) . . . . ?
C30 N8 C29 C19 -3.1(11) . . . . ?
C30 N8 C29 C28 178.2(7) . . . . ?
C31 C12 C42 C27 179.8(7) . . . . ?
C31 C12 C42 C30 -0.9(10) . . . . ?
C32 N7 C30 Ni2 -179.1(9) . . . . ?
C32 N7 C30 N8 -179.5(7) . . . . ?
C32 N7 C30 C42 -0.9(12) . . . . ?
C42 C12 C31 C32 1.3(10) . . . . ?

_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 1.459
_oxdiff_exptl_absorpt_empirical_full_min 0.536
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.6719(10)
2 0.3281(10)

####################################################################### 
# 
# 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_jk2000_s
_database_code_depnum_ccdc_archive 'CCDC 2241816'
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2022-02-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
serhii.vasylevskyi@oist.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H20 F10 N4 Ni'
_chemical_formula_sum            'C24 H20 F10 N4 Ni'
_chemical_formula_weight         613.15
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H20N4F10Ni1
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.6069(3)
_cell_length_b                   10.0489(2)
_cell_length_c                   11.2681(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.067(2)
_cell_angle_gamma                90
_cell_volume                     1189.16(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6084
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.0730
_cell_measurement_theta_min      5.9260
_shelx_estimated_absorpt_T_max   0.911
_shelx_estimated_absorpt_T_min   0.639
_exptl_absorpt_coefficient_mu    2.120
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53290
_exptl_absorpt_correction_type   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 light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.143
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0762
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11676
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.503
_diffrn_reflns_theta_min         5.364
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00 139.00   0.50    1.23    --   49.60  77.00 120.00  246
  2  ω     24.00 139.00   0.50    1.23    --   49.60  38.00  90.00  230
  3  ω     24.00 139.00   0.50    1.23    --   49.60  38.00-150.00  230
  4  ω     21.00 139.00   0.50    4.91    --  110.20 -61.00  60.00  236
  5  ω     85.00 200.00   0.50    4.91    --  110.20  45.00 150.00  230
  6  ω     85.00 200.00   0.50    4.91    --  110.20  45.00  90.00  230
  7  ω     75.00 200.00   0.50    4.91    --  110.20  82.00-180.00  250
  8  ω     21.00 144.00   0.50    4.91    --  110.20 -77.00  60.00  246
  9  ω     83.00 200.00   0.50    4.91    --  110.20  30.00 150.00  234
 10  ω     85.00 200.00   0.50    4.91    --  110.20  45.00 120.00  230
 11  ω    -40.00  85.00   0.50    1.23    --   49.60 -82.00-120.00  250
 12  ω     14.00 139.00   0.50    1.23    --   49.60  82.00-120.00  250
 13  ω     22.00 106.00   0.50    1.23    --   49.60  57.00   0.00  168
 14  ω     24.00 139.00   0.50    1.23    --   49.60  38.00 -30.00  230
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0830221000
_diffrn_orient_matrix_UB_12      -0.0496328000
_diffrn_orient_matrix_UB_13      -0.0926710000
_diffrn_orient_matrix_UB_21      0.0754483000
_diffrn_orient_matrix_UB_22      0.1313747000
_diffrn_orient_matrix_UB_23      0.0128834000
_diffrn_orient_matrix_UB_31      0.0943193000
_diffrn_orient_matrix_UB_32      -0.0615506000
_diffrn_orient_matrix_UB_33      0.1017311000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2169
_reflns_number_total             2506
_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    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.099
_refine_diff_density_min         -0.686
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     180
_refine_ls_number_reflns         2506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0580
_refine_ls_restrained_S_all      1.128
_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)+(0.1273P)²+0.1818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1748
_refine_ls_wR_factor_ref         0.1802
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C9(H9), C10(H10)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.500000 0.500000 0.500000 0.0199(2) Uani 1 2 d S . P . .
F1 F 0.57364(15) 0.33588(13) 0.70306(13) 0.0331(4) Uani 1 1 d . . . . .
N1 N 0.63055(17) 0.38503(18) 0.45912(17) 0.0226(4) Uani 1 1 d . . . . .
C1 C 0.5588(2) 0.4703(2) 0.6737(2) 0.0231(5) Uani 1 1 d . . . . .
F2 F 0.47297(15) 0.51278(14) 0.74941(14) 0.0311(4) Uani 1 1 d . . . . .
N2 N 0.74002(18) 0.58044(19) 0.44060(18) 0.0244(4) Uani 1 1 d . . . . .
C2 C 0.6827(2) 0.5321(3) 0.7326(2) 0.0314(5) Uani 1 1 d . . . . .
F3 F 0.78312(16) 0.4816(2) 0.68824(16) 0.0481(5) Uani 1 1 d . . . . .
C3 C 0.8414(2) 0.7931(3) 0.4298(2) 0.0338(6) Uani 1 1 d . . . . .
H3A H 0.784244 0.836110 0.365228 0.051 Uiso 1 1 calc R U . . .
H3B H 0.928173 0.826764 0.430141 0.051 Uiso 1 1 calc R U . . .
H3C H 0.812887 0.812988 0.506971 0.051 Uiso 1 1 calc R U . . .
F4 F 0.70631(17) 0.51122(16) 0.85176(15) 0.0400(5) Uani 1 1 d . . . . .
C4 C 0.8397(2) 0.6454(3) 0.4102(2) 0.0273(5) Uani 1 1 d . . . . .
F5 F 0.6830(2) 0.66353(17) 0.71671(17) 0.0526(5) Uani 1 1 d . . . . .
C5 C 0.9389(2) 0.5809(3) 0.3607(2) 0.0328(6) Uani 1 1 d . . . . .
H5 H 1.006640 0.631380 0.336619 0.039 Uiso 1 1 calc R U . . .
C6 C 0.9367(2) 0.4464(3) 0.3477(2) 0.0328(6) Uani 1 1 d . . . . .
H6 H 1.003445 0.402111 0.315453 0.039 Uiso 1 1 calc R U . . .
C7 C 0.8343(2) 0.3732(3) 0.3825(2) 0.0274(5) Uani 1 1 d . . . . .
C8 C 0.7374(2) 0.4458(2) 0.4267(2) 0.0235(5) Uani 1 1 d . . . . .
C9 C 0.8215(2) 0.2327(3) 0.3765(2) 0.0306(5) Uani 1 1 d . . . . .
H9 H 0.885577 0.179784 0.348687 0.037 Uiso 1 1 calc R U . . .
C10 C 0.7174(2) 0.1750(2) 0.4106(2) 0.0318(6) Uani 1 1 d . . . . .
H10 H 0.709082 0.080929 0.407598 0.038 Uiso 1 1 calc R U . . .
C11 C 0.6203(2) 0.2529(2) 0.4508(2) 0.0265(5) Uani 1 1 d . . . . .
C12 C 0.5026(2) 0.1878(3) 0.4817(2) 0.0321(6) Uani 1 1 d . . . . .
H12A H 0.442878 0.256131 0.501219 0.048 Uiso 1 1 calc R U . . .
H12B H 0.524854 0.129170 0.550954 0.048 Uiso 1 1 calc R U . . .
H12C H 0.462846 0.135381 0.413148 0.048 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 N1 1.9087(18) 3_666 ?
Ni1 N1 1.9088(18) . ?
Ni1 C1 1.992(2) 3_666 ?
Ni1 C1 1.992(2) . ?
F1 C1 1.394(2) . ?
N1 C8 1.380(3) . ?
N1 C11 1.334(3) . ?
C1 F2 1.399(3) . ?
C1 C2 1.519(3) . ?
N2 C4 1.328(3) . ?
N2 C8 1.362(3) . ?
C2 F3 1.338(3) . ?
C2 F4 1.348(3) . ?
C2 F5 1.333(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C4 1.501(3) . ?
C4 C5 1.415(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.359(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.413(4) . ?
C7 C8 1.407(3) . ?
C7 C9 1.419(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.350(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.417(3) . ?
C11 C12 1.493(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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
N1 Ni1 N1 180.0 3_666 . ?
N1 Ni1 C1 90.49(8) 3_666 3_666 ?
N1 Ni1 C1 89.51(8) 3_666 . ?
N1 Ni1 C1 89.51(8) . 3_666 ?
N1 Ni1 C1 90.49(8) . . ?
C1 Ni1 C1 180.0 3_666 . ?
C8 N1 Ni1 116.50(14) . . ?
C11 N1 Ni1 124.37(15) . . ?
C11 N1 C8 118.90(19) . . ?
F1 C1 Ni1 112.81(15) . . ?
F1 C1 F2 102.30(16) . . ?
F1 C1 C2 103.4(2) . . ?
F2 C1 Ni1 114.35(16) . . ?
F2 C1 C2 101.89(18) . . ?
C2 C1 Ni1 119.99(16) . . ?
C4 N2 C8 117.59(18) . . ?
F3 C2 C1 111.5(2) . . ?
F3 C2 F4 105.5(2) . . ?
F4 C2 C1 113.6(2) . . ?
F5 C2 C1 111.4(2) . . ?
F5 C2 F3 108.0(2) . . ?
F5 C2 F4 106.5(2) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
C4 C3 H3C 109.5 . . ?
N2 C4 C3 116.2(2) . . ?
N2 C4 C5 122.6(2) . . ?
C5 C4 C3 121.1(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.7(2) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.3(2) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 C9 125.2(2) . . ?
C8 C7 C6 117.2(2) . . ?
C8 C7 C9 117.6(2) . . ?
N1 C8 C7 122.1(2) . . ?
N2 C8 N1 114.44(17) . . ?
N2 C8 C7 123.5(2) . . ?
C7 C9 H9 120.3 . . ?
C10 C9 C7 119.3(2) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.5 . . ?
C9 C10 C11 120.9(2) . . ?
C11 C10 H10 119.5 . . ?
N1 C11 C10 121.1(2) . . ?
N1 C11 C12 118.8(2) . . ?
C10 C11 C12 120.1(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 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
Ni1 N1 C8 N2 6.5(2) . . . . ?
Ni1 N1 C8 C7 -173.16(17) . . . . ?
Ni1 N1 C11 C10 174.86(18) . . . . ?
Ni1 N1 C11 C12 -3.6(3) . . . . ?
Ni1 C1 C2 F3 -65.2(3) . . . . ?
Ni1 C1 C2 F4 175.79(16) . . . . ?
Ni1 C1 C2 F5 55.5(3) . . . . ?
F1 C1 C2 F3 61.4(2) . . . . ?
F1 C1 C2 F4 -57.5(3) . . . . ?
F1 C1 C2 F5 -177.85(19) . . . . ?
F2 C1 C2 F3 167.32(19) . . . . ?
F2 C1 C2 F4 48.3(3) . . . . ?
F2 C1 C2 F5 -72.0(2) . . . . ?
N2 C4 C5 C6 -3.0(4) . . . . ?
C3 C4 C5 C6 177.9(2) . . . . ?
C4 N2 C8 N1 -179.5(2) . . . . ?
C4 N2 C8 C7 0.2(3) . . . . ?
C4 C5 C6 C7 0.8(3) . . . . ?
C5 C6 C7 C8 1.5(3) . . . . ?
C5 C6 C7 C9 -178.5(2) . . . . ?
C6 C7 C8 N1 177.5(2) . . . . ?
C6 C7 C8 N2 -2.1(3) . . . . ?
C6 C7 C9 C10 -178.7(2) . . . . ?
C7 C9 C10 C11 0.8(4) . . . . ?
C8 N1 C11 C10 0.6(3) . . . . ?
C8 N1 C11 C12 -177.8(2) . . . . ?
C8 N2 C4 C3 -178.4(2) . . . . ?
C8 N2 C4 C5 2.4(3) . . . . ?
C8 C7 C9 C10 1.2(4) . . . . ?
C9 C7 C8 N1 -2.5(3) . . . . ?
C9 C7 C8 N2 177.9(2) . . . . ?
C9 C10 C11 N1 -1.8(4) . . . . ?
C9 C10 C11 C12 176.6(2) . . . . ?
C11 N1 C8 N2 -178.8(2) . . . . ?
C11 N1 C8 C7 1.6(3) . . . . ?

_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 3.486
_oxdiff_exptl_absorpt_empirical_full_min 0.494
####################################################################### 
# 
# 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_jk1239
_database_code_depnum_ccdc_archive 'CCDC 2241817'
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2023-01-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
serhii.vasylevskyi@oist.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H18 F18 N2 Ni2 O'
_chemical_formula_sum            'C20 H18 F18 N2 Ni2 O'
_chemical_formula_weight         761.78
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H36N4Ni1F10O2
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.22025(17)
_cell_length_b                   14.9324(3)
_cell_length_c                   17.5031(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.4069(17)
_cell_angle_gamma                90
_cell_volume                     2575.21(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6582
_cell_measurement_temperature    93
_cell_measurement_theta_max      79.1870
_cell_measurement_theta_min      4.5570
_shelx_estimated_absorpt_T_max   0.941
_shelx_estimated_absorpt_T_min   0.792
_exptl_absorpt_coefficient_mu    3.253
_exptl_absorpt_correction_T_max  0.43256
_exptl_absorpt_correction_T_min  0.36868
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.965
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1512
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 -7 -8 0.0229
3 8 4 0.0018
-6 -5 2 0.0180
1 3 -11 0.0105
1 3 -11 0.0210
6 3 -4 0.0256
2 -6 -8 0.0166
-5 -6 0 0.0121
-6 2 8 0.0198
-1 7 8 0.0141

_exptl_crystal_size_max          0.075
_exptl_crystal_size_mid          0.043
_exptl_crystal_size_min          0.019
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
1.8519 -6.6714 -8.1822 0.1709 0.6863 0.7069
2.9652 7.5229 3.5227 -0.2414 -0.9704 0.0003
-5.7226 -4.8713 2.0110 0.1929 0.7762 -0.6002
0.6556 2.5418 -10.8112 -0.7709 0.3755 0.5145
0.6556 2.5418 -10.8112 -0.7709 0.3755 0.5145
6.1990 3.2873 -3.9958 -0.1527 -0.6147 0.7739
2.3124 -6.3453 -8.4050 0.1572 0.6314 0.7594
-5.1479 -5.8760 0.4453 0.2158 0.8681 -0.4471
-5.5852 1.9083 8.0477 -0.0001 0.0002 -1.0000
-1.2994 7.0016 7.8608 -0.1855 -0.7454 -0.6403

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.918
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13634
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.918
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.925
_diffrn_reflns_theta_min         3.953
_diffrn_ambient_temperature      93
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.918
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  77.00   0.50   30.00    --   49.60 -57.00  30.00  234
  2  ω    -40.00  85.00   0.50   30.00    --   49.60 -82.00-180.00  250
  3  ω     22.00 139.00   0.50   30.00    --   49.60  57.00 -90.00  234
  4  ω     65.00 200.00   0.50  140.00    --  110.20  15.00 -60.00  270
  5  ω     21.00 136.00   0.50  140.00    --  110.20 -45.00   0.00  230
  6  ω     21.00 146.00   0.50  140.00    --  110.20 -82.00-180.00  250
  7  ω     21.00  71.00   0.50  140.00    --  110.20 -82.00 150.00  100
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0534585000
_diffrn_orient_matrix_UB_12      -0.0793290000
_diffrn_orient_matrix_UB_13      0.0558970000
_diffrn_orient_matrix_UB_21      -0.1017241000
_diffrn_orient_matrix_UB_22      -0.0628314000
_diffrn_orient_matrix_UB_23      -0.0556757000
_diffrn_orient_matrix_UB_31      0.1059677000
_diffrn_orient_matrix_UB_32      -0.0202316000
_diffrn_orient_matrix_UB_33      -0.0459182000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4259
_reflns_number_total             5157
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         5157
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0438
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0789P)²+1.5528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1254
_refine_ls_wR_factor_ref         0.1317
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C12(H12), C13(H13)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C15(H15A,H15B,H15C)
;
_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 0.75802(4) 0.45652(3) 0.29354(2) 0.03101(14) Uani 1 1 d . . . . .
Ni2 Ni 0.49107(4) 0.45327(3) 0.27277(3) 0.03337(14) Uani 1 1 d . . . . .
F1 F 0.61496(15) 0.36297(11) 0.25799(10) 0.0377(4) Uani 1 1 d . . . . .
F2 F 0.63339(15) 0.47591(11) 0.36608(9) 0.0354(3) Uani 1 1 d . . . . .
F3 F 0.60233(16) 0.52867(12) 0.22767(9) 0.0381(4) Uani 1 1 d . . . . .
F4 F 0.40356(19) 0.42199(14) 0.40261(11) 0.0492(4) Uani 1 1 d . . . . .
F5 F 0.27034(17) 0.35826(14) 0.29977(11) 0.0489(4) Uani 1 1 d . . . . .
F6 F 0.4639(2) 0.22986(14) 0.30393(13) 0.0557(5) Uani 1 1 d . . . . .
F7 F 0.59945(19) 0.29557(14) 0.40335(11) 0.0526(5) Uani 1 1 d . . . . .
F8 F 0.4052(2) 0.24758(16) 0.41126(14) 0.0629(6) Uani 1 1 d . . . . .
F9 F 0.36017(19) 0.32593(14) 0.17121(11) 0.0500(5) Uani 1 1 d . . . . .
F10 F 0.23990(18) 0.44632(15) 0.15838(12) 0.0541(5) Uani 1 1 d . . . . .
F11 F 0.3293(2) 0.40239(17) 0.03464(12) 0.0661(6) Uani 1 1 d . . . . .
F12 F 0.4088(2) 0.52930(15) 0.08367(11) 0.0576(5) Uani 1 1 d . . . . .
F13 F 0.53807(19) 0.41283(15) 0.10002(10) 0.0513(5) Uani 1 1 d . . . . .
F14 F 0.25648(17) 0.53678(13) 0.29344(11) 0.0481(5) Uani 1 1 d . . . . .
F15 F 0.35372(19) 0.60329(14) 0.21374(11) 0.0505(5) Uani 1 1 d . . . . .
F16 F 0.3605(2) 0.69500(14) 0.34287(13) 0.0581(5) Uani 1 1 d . . . . .
F17 F 0.56181(18) 0.65638(13) 0.33938(12) 0.0488(4) Uani 1 1 d . . . . .
F18 F 0.46653(19) 0.59261(14) 0.42041(11) 0.0502(5) Uani 1 1 d . . . . .
O1 O 0.8454(2) 0.44985(15) 0.20162(12) 0.0431(5) Uani 1 1 d . . . . .
N1 N 0.9194(2) 0.53491(16) 0.35885(13) 0.0331(5) Uani 1 1 d . . . . .
N2 N 0.9218(2) 0.38504(16) 0.36673(12) 0.0325(5) Uani 1 1 d . . . . .
C1 C 0.4021(3) 0.3766(2) 0.33536(19) 0.0442(7) Uani 1 1 d . . . . .
C2 C 0.3681(3) 0.4169(2) 0.17228(19) 0.0459(7) Uani 1 1 d . . . . .
C3 C 0.3778(3) 0.5566(2) 0.28290(19) 0.0438(7) Uani 1 1 d . . . . .
C4 C 0.4441(3) 0.6257(2) 0.3470(2) 0.0446(7) Uani 1 1 d . . . . .
C5 C 0.4152(3) 0.4414(2) 0.09726(18) 0.0473(8) Uani 1 1 d . . . . .
C6 C 0.4707(3) 0.2871(2) 0.3637(2) 0.0467(7) Uani 1 1 d . . . . .
C7 C 0.8871(3) 0.6945(2) 0.34320(18) 0.0433(7) Uani 1 1 d . . . . .
H7A H 0.927899 0.723909 0.305054 0.065 Uiso 1 1 calc R U . . .
H7B H 0.883487 0.736764 0.385425 0.065 Uiso 1 1 calc R U . . .
H7C H 0.794968 0.674823 0.316157 0.065 Uiso 1 1 calc R U . . .
C8 C 0.9710(3) 0.6151(2) 0.37827(15) 0.0349(6) Uani 1 1 d . . . . .
C9 C 1.1023(3) 0.6249(2) 0.43235(16) 0.0384(6) Uani 1 1 d . . . . .
H9 H 1.139306 0.683110 0.445118 0.046 Uiso 1 1 calc R U . . .
C10 C 1.1749(3) 0.5518(2) 0.46578(16) 0.0385(6) Uani 1 1 d . . . . .
H10 H 1.261764 0.558762 0.502018 0.046 Uiso 1 1 calc R U . . .
C11 C 1.1197(3) 0.4653(2) 0.44607(15) 0.0337(6) Uani 1 1 d . . . . .
C12 C 1.1774(3) 0.3807(2) 0.47408(16) 0.0399(7) Uani 1 1 d . . . . .
H12 H 1.264339 0.377628 0.510918 0.048 Uiso 1 1 calc R U . . .
C13 C 1.1074(3) 0.3045(2) 0.44777(17) 0.0404(6) Uani 1 1 d . . . . .
H13 H 1.146337 0.248130 0.466210 0.048 Uiso 1 1 calc R U . . .
C14 C 0.9764(3) 0.3075(2) 0.39301(15) 0.0361(6) Uani 1 1 d . . . . .
C15 C 0.8976(3) 0.2242(2) 0.36558(18) 0.0453(7) Uani 1 1 d . . . . .
H15A H 0.807779 0.239925 0.331726 0.068 Uiso 1 1 calc R U . . .
H15B H 0.887357 0.190264 0.411583 0.068 Uiso 1 1 calc R U . . .
H15C H 0.945920 0.187532 0.335418 0.068 Uiso 1 1 calc R U . . .
C16 C 0.9912(3) 0.46164(19) 0.39209(14) 0.0315(5) Uani 1 1 d . . . . .
C17 C 0.9065(4) 0.3747(3) 0.1763(2) 0.0523(8) Uani 1 1 d . . . . .
H17A H 0.852015 0.319967 0.176743 0.063 Uiso 1 1 calc R U . . .
H17B H 0.999304 0.365001 0.210718 0.063 Uiso 1 1 calc R U . . .
C18 C 0.9102(4) 0.3984(4) 0.0916(2) 0.0694(12) Uani 1 1 d . . . . .
H18A H 0.988026 0.369448 0.077840 0.083 Uiso 1 1 calc R U . . .
H18B H 0.825127 0.380261 0.052548 0.083 Uiso 1 1 calc R U . . .
C19 C 0.9254(4) 0.4981(3) 0.0948(2) 0.0655(12) Uani 1 1 d . . . . .
H19A H 0.890787 0.525027 0.041503 0.079 Uiso 1 1 calc R U . . .
H19B H 1.021394 0.515744 0.116766 0.079 Uiso 1 1 calc R U . . .
C20 C 0.8404(4) 0.5256(3) 0.1489(2) 0.0545(9) Uani 1 1 d . . . . .
H20A H 0.878120 0.579952 0.179283 0.065 Uiso 1 1 calc R U . . .
H20B H 0.745799 0.538031 0.118300 0.065 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 Ni2 2.6554(6) . ?
Ni1 F1 1.9982(17) . ?
Ni1 F2 2.0439(16) . ?
Ni1 F3 2.0118(16) . ?
Ni1 O1 2.040(2) . ?
Ni1 N1 2.097(2) . ?
Ni1 N2 2.108(2) . ?
Ni2 F1 1.9136(17) . ?
Ni2 F2 1.9066(15) . ?
Ni2 F3 1.9135(18) . ?
Ni2 C1 1.967(3) . ?
Ni2 C2 1.948(3) . ?
Ni2 C3 1.966(3) . ?
F4 C1 1.355(4) . ?
F5 C1 1.353(4) . ?
F6 C6 1.338(4) . ?
F7 C6 1.320(4) . ?
F8 C6 1.337(4) . ?
F9 C2 1.360(4) . ?
F10 C2 1.342(4) . ?
F11 C5 1.342(4) . ?
F12 C5 1.333(4) . ?
F13 C5 1.314(4) . ?
F14 C3 1.334(4) . ?
F15 C3 1.361(4) . ?
F16 C4 1.331(4) . ?
F17 C4 1.327(4) . ?
F18 C4 1.339(4) . ?
O1 C17 1.412(4) . ?
O1 C20 1.452(4) . ?
N1 C8 1.316(4) . ?
N1 C16 1.359(4) . ?
N2 C14 1.313(4) . ?
N2 C16 1.357(4) . ?
C1 C6 1.529(5) . ?
C2 C5 1.557(5) . ?
C3 C4 1.542(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C8 1.496(4) . ?
C8 C9 1.429(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.362(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.415(4) . ?
C11 C12 1.425(4) . ?
C11 C16 1.400(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.358(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.425(4) . ?
C14 C15 1.491(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.534(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.496(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.503(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Ni1 Ni2 45.92(5) . . ?
F1 Ni1 F2 76.54(7) . . ?
F1 Ni1 F3 78.11(7) . . ?
F1 Ni1 O1 99.08(8) . . ?
F1 Ni1 N1 164.72(8) . . ?
F1 Ni1 N2 103.45(8) . . ?
F2 Ni1 Ni2 45.61(4) . . ?
F2 Ni1 N1 96.44(8) . . ?
F2 Ni1 N2 102.69(8) . . ?
F3 Ni1 Ni2 45.89(5) . . ?
F3 Ni1 F2 75.62(7) . . ?
F3 Ni1 O1 91.11(8) . . ?
F3 Ni1 N1 113.66(8) . . ?
F3 Ni1 N2 177.44(8) . . ?
O1 Ni1 Ni2 122.71(7) . . ?
O1 Ni1 F2 166.58(8) . . ?
O1 Ni1 N1 90.65(9) . . ?
O1 Ni1 N2 90.64(9) . . ?
N1 Ni1 Ni2 135.71(7) . . ?
N1 Ni1 N2 64.44(9) . . ?
N2 Ni1 Ni2 134.04(7) . . ?
F1 Ni2 Ni1 48.60(5) . . ?
F1 Ni2 C1 94.89(12) . . ?
F1 Ni2 C2 88.42(11) . . ?
F1 Ni2 C3 172.85(11) . . ?
F2 Ni2 Ni1 50.00(5) . . ?
F2 Ni2 F1 81.90(7) . . ?
F2 Ni2 F3 81.22(7) . . ?
F2 Ni2 C1 89.22(11) . . ?
F2 Ni2 C2 170.18(11) . . ?
F2 Ni2 C3 96.72(11) . . ?
F3 Ni2 Ni1 49.01(5) . . ?
F3 Ni2 F1 82.63(8) . . ?
F3 Ni2 C1 170.37(11) . . ?
F3 Ni2 C2 95.92(12) . . ?
F3 Ni2 C3 90.22(11) . . ?
C1 Ni2 Ni1 122.99(10) . . ?
C2 Ni2 Ni1 121.44(10) . . ?
C2 Ni2 C1 93.31(14) . . ?
C2 Ni2 C3 92.67(14) . . ?
C3 Ni2 Ni1 125.57(10) . . ?
C3 Ni2 C1 92.10(14) . . ?
Ni2 F1 Ni1 85.47(7) . . ?
Ni2 F2 Ni1 84.39(6) . . ?
Ni2 F3 Ni1 85.10(7) . . ?
C17 O1 Ni1 127.5(2) . . ?
C17 O1 C20 111.3(3) . . ?
C20 O1 Ni1 120.9(2) . . ?
C8 N1 Ni1 148.43(19) . . ?
C8 N1 C16 119.2(2) . . ?
C16 N1 Ni1 92.35(17) . . ?
C14 N2 Ni1 148.6(2) . . ?
C14 N2 C16 119.5(2) . . ?
C16 N2 Ni1 91.92(16) . . ?
F4 C1 Ni2 107.0(2) . . ?
F4 C1 C6 104.9(3) . . ?
F5 C1 Ni2 114.3(2) . . ?
F5 C1 F4 106.3(2) . . ?
F5 C1 C6 106.7(3) . . ?
C6 C1 Ni2 116.7(2) . . ?
F9 C2 Ni2 108.2(2) . . ?
F9 C2 C5 104.7(3) . . ?
F10 C2 Ni2 115.9(2) . . ?
F10 C2 F9 105.8(3) . . ?
F10 C2 C5 106.0(3) . . ?
C5 C2 Ni2 115.2(2) . . ?
F14 C3 Ni2 115.4(2) . . ?
F14 C3 F15 106.4(2) . . ?
F14 C3 C4 107.0(3) . . ?
F15 C3 Ni2 107.1(2) . . ?
F15 C3 C4 104.2(3) . . ?
C4 C3 Ni2 115.8(2) . . ?
F16 C4 F18 106.4(3) . . ?
F16 C4 C3 109.2(2) . . ?
F17 C4 F16 108.2(3) . . ?
F17 C4 F18 107.1(2) . . ?
F17 C4 C3 113.1(3) . . ?
F18 C4 C3 112.4(3) . . ?
F11 C5 C2 107.8(3) . . ?
F12 C5 F11 106.9(2) . . ?
F12 C5 C2 111.7(3) . . ?
F13 C5 F11 107.5(3) . . ?
F13 C5 F12 109.1(3) . . ?
F13 C5 C2 113.5(2) . . ?
F6 C6 C1 112.4(3) . . ?
F7 C6 F6 108.0(3) . . ?
F7 C6 F8 108.0(3) . . ?
F7 C6 C1 113.2(3) . . ?
F8 C6 F6 105.9(3) . . ?
F8 C6 C1 109.0(3) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
N1 C8 C7 117.9(2) . . ?
N1 C8 C9 120.4(3) . . ?
C9 C8 C7 121.7(3) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 C12 128.6(2) . . ?
C16 C11 C10 116.2(3) . . ?
C16 C11 C12 115.2(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.2(3) . . ?
C14 C13 H13 119.4 . . ?
N2 C14 C13 120.0(3) . . ?
N2 C14 C15 118.7(2) . . ?
C13 C14 C15 121.3(3) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C11 124.1(3) . . ?
N2 C16 N1 111.3(2) . . ?
N2 C16 C11 124.6(3) . . ?
O1 C17 H17A 110.9 . . ?
O1 C17 H17B 110.9 . . ?
O1 C17 C18 104.3(3) . . ?
H17A C17 H17B 108.9 . . ?
C18 C17 H17A 110.9 . . ?
C18 C17 H17B 110.9 . . ?
C17 C18 H18A 111.2 . . ?
C17 C18 H18B 111.2 . . ?
H18A C18 H18B 109.1 . . ?
C19 C18 C17 102.9(3) . . ?
C19 C18 H18A 111.2 . . ?
C19 C18 H18B 111.2 . . ?
C18 C19 H19A 111.2 . . ?
C18 C19 H19B 111.2 . . ?
C18 C19 C20 102.9(3) . . ?
H19A C19 H19B 109.1 . . ?
C20 C19 H19A 111.2 . . ?
C20 C19 H19B 111.2 . . ?
O1 C20 C19 105.0(3) . . ?
O1 C20 H20A 110.8 . . ?
O1 C20 H20B 110.8 . . ?
C19 C20 H20A 110.8 . . ?
C19 C20 H20B 110.8 . . ?
H20A C20 H20B 108.8 . . ?

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 C17 C18 161.6(2) . . . . ?
Ni1 O1 C20 C19 175.0(2) . . . . ?
Ni1 N1 C8 C7 1.4(5) . . . . ?
Ni1 N1 C8 C9 -179.7(3) . . . . ?
Ni1 N1 C16 N2 -0.8(2) . . . . ?
Ni1 N1 C16 C11 179.8(2) . . . . ?
Ni1 N2 C14 C13 178.7(3) . . . . ?
Ni1 N2 C14 C15 -2.5(5) . . . . ?
Ni1 N2 C16 N1 0.7(2) . . . . ?
Ni1 N2 C16 C11 -179.8(2) . . . . ?
Ni2 C1 C6 F6 -68.8(3) . . . . ?
Ni2 C1 C6 F7 53.9(3) . . . . ?
Ni2 C1 C6 F8 174.1(2) . . . . ?
Ni2 C2 C5 F11 172.5(2) . . . . ?
Ni2 C2 C5 F12 -70.4(3) . . . . ?
Ni2 C2 C5 F13 53.5(4) . . . . ?
Ni2 C3 C4 F16 175.1(2) . . . . ?
Ni2 C3 C4 F17 54.5(3) . . . . ?
Ni2 C3 C4 F18 -67.0(3) . . . . ?
F4 C1 C6 F6 173.0(2) . . . . ?
F4 C1 C6 F7 -64.3(3) . . . . ?
F4 C1 C6 F8 55.9(3) . . . . ?
F5 C1 C6 F6 60.4(3) . . . . ?
F5 C1 C6 F7 -176.8(2) . . . . ?
F5 C1 C6 F8 -56.6(3) . . . . ?
F9 C2 C5 F11 53.7(3) . . . . ?
F9 C2 C5 F12 170.8(2) . . . . ?
F9 C2 C5 F13 -65.3(3) . . . . ?
F10 C2 C5 F11 -57.9(3) . . . . ?
F10 C2 C5 F12 59.2(3) . . . . ?
F10 C2 C5 F13 -176.9(3) . . . . ?
F14 C3 C4 F16 -54.6(3) . . . . ?
F14 C3 C4 F17 -175.2(2) . . . . ?
F14 C3 C4 F18 63.3(3) . . . . ?
F15 C3 C4 F16 57.8(3) . . . . ?
F15 C3 C4 F17 -62.8(3) . . . . ?
F15 C3 C4 F18 175.7(2) . . . . ?
O1 C17 C18 C19 31.3(4) . . . . ?
N1 C8 C9 C10 -1.3(4) . . . . ?
C7 C8 C9 C10 177.6(3) . . . . ?
C8 N1 C16 N2 178.7(2) . . . . ?
C8 N1 C16 C11 -0.8(4) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C9 C10 C11 C12 -179.7(3) . . . . ?
C9 C10 C11 C16 0.1(4) . . . . ?
C10 C11 C12 C13 179.9(3) . . . . ?
C10 C11 C16 N1 0.0(4) . . . . ?
C10 C11 C16 N2 -179.4(2) . . . . ?
C11 C12 C13 C14 -0.5(4) . . . . ?
C12 C11 C16 N1 179.8(2) . . . . ?
C12 C11 C16 N2 0.4(4) . . . . ?
C12 C13 C14 N2 0.4(4) . . . . ?
C12 C13 C14 C15 -178.4(3) . . . . ?
C14 N2 C16 N1 -180.0(2) . . . . ?
C14 N2 C16 C11 -0.5(4) . . . . ?
C16 N1 C8 C7 -177.6(2) . . . . ?
C16 N1 C8 C9 1.4(4) . . . . ?
C16 N2 C14 C13 0.1(4) . . . . ?
C16 N2 C14 C15 178.9(3) . . . . ?
C16 C11 C12 C13 0.1(4) . . . . ?
C17 O1 C20 C19 -9.5(4) . . . . ?
C17 C18 C19 C20 -36.6(4) . . . . ?
C18 C19 C20 O1 29.0(4) . . . . ?
C20 O1 C17 C18 -13.6(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 1.331
_oxdiff_exptl_absorpt_empirical_full_min 0.798
####################################################################### 
# 
# 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_jk1300a
_database_code_depnum_ccdc_archive 'CCDC 2241822'
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2022-08-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
serhii.vasylevskyi@oist.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H22 F12 N4 Ni2 O9'
_chemical_formula_sum            'C28 H22 F12 N4 Ni2 O9'
_chemical_formula_weight         903.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         C16F15H12N2O1Ni1
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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.0089(5)
_cell_length_b                   9.68800(10)
_cell_length_c                   20.2007(6)
_cell_angle_alpha                90
_cell_angle_beta                 118.582(3)
_cell_angle_gamma                90
_cell_volume                     3438.62(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12265
_cell_measurement_temperature    100
_cell_measurement_theta_max      77.0880
_cell_measurement_theta_min      4.3910
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.695
_exptl_absorpt_coefficient_mu    2.496
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58541
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1816
_exptl_crystal_size_max          0.157
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            19916
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.869
_diffrn_reflns_theta_min         4.986
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00 139.00   0.50    4.99    --   49.60  77.00 -90.00  246
  2  ω     22.00 139.00   0.50    4.99    --   49.60  57.00 120.00  234
  3  ω     85.00 200.00   0.50   19.96    --  110.20  45.00  30.00  230
  4  ω     21.00 139.00   0.50   19.96    --  110.20 -61.00  90.00  236
  5  ω     21.00 200.00   0.50   19.96    --  110.20   0.00  90.00  358
  6  ω     21.00 136.00   0.50   19.96    --  110.20 -45.00  30.00  230
  7  ω     21.00 136.00   0.50   19.96    --  110.20 -45.00-150.00  230
  8  ω    -40.00  85.00   0.50    4.99    --   49.60 -82.00  30.00  250
  9  ω     14.00 139.00   0.50    4.99    --   49.60  82.00   0.00  250
 10  ω     22.00 139.00   0.50    4.99    --   49.60  57.00-150.00  234
 11  ω     21.00 146.00   0.50   19.96    --  110.20 -82.00 -30.00  250
 12  ω     83.00 200.00   0.50   19.96    --  110.20  30.00 -90.00  234
 13  ω     21.00 146.00   0.50   19.96    --  110.20 -82.00-180.00  250
 14  ω     85.00 158.00   0.50   19.96    --  110.20  45.00-150.00  146
 15  ω     83.00 200.00   0.50   19.96    --  110.20  30.00-180.00  234
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0011833000
_diffrn_orient_matrix_UB_12      0.1463665000
_diffrn_orient_matrix_UB_13      0.0292638000
_diffrn_orient_matrix_UB_21      0.0781373000
_diffrn_orient_matrix_UB_22      -0.0265491000
_diffrn_orient_matrix_UB_23      0.0692068000
_diffrn_orient_matrix_UB_31      0.0396764000
_diffrn_orient_matrix_UB_32      0.0563557000
_diffrn_orient_matrix_UB_33      -0.0435814000
_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              'Rigaku (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3475
_reflns_number_total             3660
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         3660
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.082
_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)+(0.0536P)²+4.8334P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0987
_refine_ls_wR_factor_ref         0.0997
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C7(H7), C12(H12), C14(H14)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.42892(2) 0.60193(3) 0.65408(2) 0.02147(11) Uani 1 1 d . . . . .
F1 F 0.32589(8) 0.92690(16) 0.74990(9) 0.0559(4) Uani 1 1 d . . . . .
F2 F 0.43039(10) 1.02180(13) 0.77046(9) 0.0529(4) Uani 1 1 d . . . . .
F3 F 0.41891(8) 0.93795(13) 0.86218(7) 0.0428(3) Uani 1 1 d . . . . .
F4 F 0.20424(7) 0.35359(14) 0.59558(8) 0.0480(3) Uani 1 1 d . . . . .
F5 F 0.28051(9) 0.19153(16) 0.60580(10) 0.0617(4) Uani 1 1 d . . . . .
F6 F 0.25414(8) 0.22805(16) 0.69431(7) 0.0517(4) Uani 1 1 d . . . . .
O1 O 0.500000 0.49035(18) 0.750000 0.0232(3) Uani 1 2 d S T P . .
H1 H 0.4676(18) 0.441(3) 0.7572(19) 0.063(9) Uiso 1 1 d . . . . .
O2 O 0.40529(7) 0.75078(13) 0.70935(7) 0.0268(3) Uani 1 1 d . . . . .
O3 O 0.33597(7) 0.48419(13) 0.63763(7) 0.0259(3) Uani 1 1 d . . . . .
O4 O 0.38581(8) 0.35949(17) 0.74435(9) 0.0441(4) Uani 1 1 d . . . . .
O5 O 0.47892(7) 0.71756(13) 0.83459(7) 0.0256(3) Uani 1 1 d . . . . .
N1 N 0.37198(8) 0.69083(15) 0.54622(8) 0.0228(3) Uani 1 1 d . . . . .
N2 N 0.42627(8) 0.48167(15) 0.56284(8) 0.0235(3) Uani 1 1 d . . . . .
C1 C 0.38900(9) 0.58456(18) 0.51273(10) 0.0235(3) Uani 1 1 d . . . . .
C2 C 0.33689(10) 0.38856(18) 0.67950(10) 0.0264(4) Uani 1 1 d . . . . .
C3 C 0.33277(10) 0.6998(2) 0.39348(10) 0.0301(4) Uani 1 1 d . . . . .
H3 H 0.318954 0.704370 0.341516 0.036 Uiso 1 1 calc R U . . .
C4 C 0.44397(9) 0.36862(19) 0.53787(10) 0.0254(3) Uani 1 1 d . . . . .
C5 C 0.40086(11) 0.91746(19) 0.79054(11) 0.0291(4) Uani 1 1 d . . . . .
C6 C 0.33697(9) 0.80084(19) 0.50545(10) 0.0255(3) Uani 1 1 d . . . . .
C7 C 0.31603(10) 0.8066(2) 0.42744(10) 0.0299(4) Uani 1 1 d . . . . .
H7 H 0.290127 0.885467 0.398649 0.036 Uiso 1 1 calc R U . . .
C8 C 0.37100(9) 0.58229(19) 0.43687(10) 0.0252(4) Uani 1 1 d . . . . .
C9 C 0.32179(11) 0.9195(2) 0.54361(11) 0.0301(4) Uani 1 1 d . . . . .
H9A H 0.316452 0.885485 0.586543 0.045 Uiso 1 1 calc R U . . .
H9B H 0.274702 0.965860 0.507839 0.045 Uiso 1 1 calc R U . . .
H9C H 0.364251 0.984893 0.561500 0.045 Uiso 1 1 calc R U . . .
C10 C 0.43143(9) 0.77939(17) 0.77728(9) 0.0227(3) Uani 1 1 d . . . . .
C11 C 0.26783(10) 0.2895(2) 0.64365(11) 0.0294(4) Uani 1 1 d . . . . .
C12 C 0.42919(10) 0.35867(19) 0.46199(10) 0.0276(4) Uani 1 1 d . . . . .
H12 H 0.443897 0.277869 0.445582 0.033 Uiso 1 1 calc R U . . .
C13 C 0.47924(11) 0.25129(19) 0.59174(11) 0.0308(4) Uani 1 1 d . . . . .
H13A H 0.529815 0.278552 0.631430 0.046 Uiso 1 1 calc R U . . .
H13B H 0.483911 0.171144 0.564638 0.046 Uiso 1 1 calc R U . . .
H13C H 0.447074 0.227340 0.614436 0.046 Uiso 1 1 calc R U . . .
C14 C 0.39405(10) 0.4639(2) 0.41217(10) 0.0274(4) Uani 1 1 d . . . . .
H14 H 0.385249 0.457521 0.361701 0.033 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 O1 2.0758(9) . ?
Ni1 O2 2.0136(13) . ?
Ni1 O3 2.0687(12) . ?
Ni1 O5 2.0746(12) 2_656 ?
Ni1 N1 2.1005(14) . ?
Ni1 N2 2.1596(15) . ?
F1 C5 1.325(2) . ?
F2 C5 1.328(2) . ?
F3 C5 1.328(2) . ?
F4 C11 1.328(2) . ?
F5 C11 1.318(2) . ?
F6 C11 1.321(2) . ?
O1 H1 0.87(3) 2_656 ?
O1 H1 0.87(3) . ?
O2 C10 1.244(2) . ?
O3 C2 1.249(2) . ?
O4 C2 1.236(2) . ?
O5 C10 1.245(2) . ?
N1 C1 1.362(2) . ?
N1 C6 1.324(2) . ?
N2 C1 1.361(2) . ?
N2 C4 1.323(2) . ?
C1 C8 1.397(3) . ?
C2 C11 1.548(2) . ?
C3 H3 0.9500 . ?
C3 C7 1.369(3) . ?
C3 C8 1.417(3) . ?
C4 C12 1.419(3) . ?
C4 C13 1.496(3) . ?
C5 C10 1.546(2) . ?
C6 C7 1.425(3) . ?
C6 C9 1.494(3) . ?
C7 H7 0.9500 . ?
C8 C14 1.413(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C12 H12 0.9500 . ?
C12 C14 1.367(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?

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 N1 166.21(5) . . ?
O1 Ni1 N2 103.99(5) . . ?
O2 Ni1 O1 95.35(5) . . ?
O2 Ni1 O3 93.00(5) . . ?
O2 Ni1 O5 89.10(5) . 2_656 ?
O2 Ni1 N1 97.29(5) . . ?
O2 Ni1 N2 160.59(5) . . ?
O3 Ni1 O1 91.41(4) . . ?
O3 Ni1 O5 177.27(5) . 2_656 ?
O3 Ni1 N1 93.42(5) . . ?
O3 Ni1 N2 84.97(5) . . ?
O5 Ni1 O1 90.13(4) 2_656 . ?
O5 Ni1 N1 84.57(5) 2_656 . ?
O5 Ni1 N2 92.47(5) 2_656 . ?
N1 Ni1 N2 63.65(6) . . ?
Ni1 O1 Ni1 117.23(8) 2_656 . ?
Ni1 O1 H1 102(2) . . ?
Ni1 O1 H1 111(2) . 2_656 ?
Ni1 O1 H1 111(2) 2_656 . ?
Ni1 O1 H1 102(2) 2_656 2_656 ?
H1 O1 H1 114(4) . 2_656 ?
C10 O2 Ni1 133.24(11) . . ?
C2 O3 Ni1 125.42(11) . . ?
C10 O5 Ni1 127.23(11) . 2_656 ?
C1 N1 Ni1 93.72(11) . . ?
C6 N1 Ni1 146.96(12) . . ?
C6 N1 C1 118.90(15) . . ?
C1 N2 Ni1 91.18(11) . . ?
C4 N2 Ni1 150.49(13) . . ?
C4 N2 C1 118.30(15) . . ?
N1 C1 C8 124.23(16) . . ?
N2 C1 N1 111.26(15) . . ?
N2 C1 C8 124.51(16) . . ?
O3 C2 C11 114.98(15) . . ?
O4 C2 O3 129.40(17) . . ?
O4 C2 C11 115.58(16) . . ?
C7 C3 H3 120.4 . . ?
C7 C3 C8 119.10(17) . . ?
C8 C3 H3 120.4 . . ?
N2 C4 C12 120.85(17) . . ?
N2 C4 C13 118.07(16) . . ?
C12 C4 C13 121.08(16) . . ?
F1 C5 F2 107.19(17) . . ?
F1 C5 F3 107.57(16) . . ?
F1 C5 C10 112.14(15) . . ?
F2 C5 C10 109.56(15) . . ?
F3 C5 F2 106.86(16) . . ?
F3 C5 C10 113.21(15) . . ?
N1 C6 C7 120.49(16) . . ?
N1 C6 C9 118.42(16) . . ?
C7 C6 C9 121.06(16) . . ?
C3 C7 C6 120.79(17) . . ?
C3 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C1 C8 C3 116.47(16) . . ?
C1 C8 C14 116.34(16) . . ?
C14 C8 C3 127.19(17) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 C10 O5 130.54(16) . . ?
O2 C10 C5 113.04(15) . . ?
O5 C10 C5 116.38(15) . . ?
F4 C11 C2 112.39(15) . . ?
F5 C11 F4 107.19(17) . . ?
F5 C11 F6 107.06(17) . . ?
F5 C11 C2 109.96(15) . . ?
F6 C11 F4 107.20(16) . . ?
F6 C11 C2 112.74(15) . . ?
C4 C12 H12 119.6 . . ?
C14 C12 C4 120.84(17) . . ?
C14 C12 H12 119.6 . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 H14 120.5 . . ?
C12 C14 C8 119.02(17) . . ?
C12 C14 H14 120.5 . . ?

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 O2 C10 O5 -5.2(3) . . . . ?
Ni1 O2 C10 C5 172.40(12) . . . . ?
Ni1 O3 C2 O4 15.1(3) . . . . ?
Ni1 O3 C2 C11 -162.57(12) . . . . ?
Ni1 O5 C10 O2 32.6(3) 2_656 . . . ?
Ni1 O5 C10 C5 -144.88(13) 2_656 . . . ?
Ni1 N1 C1 N2 4.04(14) . . . . ?
Ni1 N1 C1 C8 -175.45(15) . . . . ?
Ni1 N1 C6 C7 171.33(16) . . . . ?
Ni1 N1 C6 C9 -7.2(3) . . . . ?
Ni1 N2 C1 N1 -3.92(13) . . . . ?
Ni1 N2 C1 C8 175.57(15) . . . . ?
Ni1 N2 C4 C12 -173.15(17) . . . . ?
Ni1 N2 C4 C13 7.5(3) . . . . ?
F1 C5 C10 O2 48.1(2) . . . . ?
F1 C5 C10 O5 -133.99(18) . . . . ?
F2 C5 C10 O2 -70.8(2) . . . . ?
F2 C5 C10 O5 107.11(19) . . . . ?
F3 C5 C10 O2 169.99(16) . . . . ?
F3 C5 C10 O5 -12.1(2) . . . . ?
O3 C2 C11 F4 -33.2(2) . . . . ?
O3 C2 C11 F5 86.1(2) . . . . ?
O3 C2 C11 F6 -154.51(17) . . . . ?
O4 C2 C11 F4 148.74(19) . . . . ?
O4 C2 C11 F5 -91.9(2) . . . . ?
O4 C2 C11 F6 27.4(3) . . . . ?
N1 C1 C8 C3 0.2(3) . . . . ?
N1 C1 C8 C14 179.20(15) . . . . ?
N1 C6 C7 C3 -1.1(3) . . . . ?
N2 C1 C8 C3 -179.25(16) . . . . ?
N2 C1 C8 C14 -0.2(2) . . . . ?
N2 C4 C12 C14 -2.1(3) . . . . ?
C1 N1 C6 C7 1.3(2) . . . . ?
C1 N1 C6 C9 -177.23(15) . . . . ?
C1 N2 C4 C12 4.3(2) . . . . ?
C1 N2 C4 C13 -175.12(15) . . . . ?
C1 C8 C14 C12 2.4(2) . . . . ?
C3 C8 C14 C12 -178.69(18) . . . . ?
C4 N2 C1 N1 177.35(14) . . . . ?
C4 N2 C1 C8 -3.2(2) . . . . ?
C4 C12 C14 C8 -1.3(3) . . . . ?
C6 N1 C1 N2 178.60(15) . . . . ?
C6 N1 C1 C8 -0.9(2) . . . . ?
C7 C3 C8 C1 0.1(3) . . . . ?
C7 C3 C8 C14 -178.84(18) . . . . ?
C8 C3 C7 C6 0.4(3) . . . . ?
C9 C6 C7 C3 177.40(17) . . . . ?
C13 C4 C12 C14 177.23(17) . . . . ?

_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 1.501
_oxdiff_exptl_absorpt_empirical_full_min 0.567
####################################################################### 
# 
# 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_jk1166
_database_code_depnum_ccdc_archive 'CCDC 2241821'
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2022-02-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
serhii.vasylevskyi@oist.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H20 F6 N4 Ni O6, C6 H6'
_chemical_formula_sum            'C28 H26 F6 N4 Ni O6'
_chemical_formula_weight         687.24
_chemical_melting_point          ?
_chemical_oxdiff_formula         C10H8Ni1N4F6O2
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'

_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                   7.4720(4)
_cell_length_b                   8.6669(4)
_cell_length_c                   12.3403(6)
_cell_angle_alpha                99.771(4)
_cell_angle_beta                 105.008(4)
_cell_angle_gamma                105.431(4)
_cell_volume                     719.22(7)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7970
_cell_measurement_temperature    100
_cell_measurement_theta_max      78.8930
_cell_measurement_theta_min      3.8240
_shelx_estimated_absorpt_T_max   0.947
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    1.779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54199
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
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    1.587
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.232
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.031
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0703
_diffrn_reflns_av_unetI/netI     0.0413
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            14220
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.360
_diffrn_reflns_theta_min         3.837
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  75.00   0.50   20.30    --   49.60 -38.00 -30.00  230
  2  ω     14.00 139.00   0.50   20.30    --   49.60  82.00  90.00  250
  3  ω    -40.00  85.00   0.50   20.30    --   49.60 -82.00  90.00  250
  4  ω    -40.00  75.00   0.50   20.30    --   49.60 -38.00-180.00  230
  5  ω    -40.00  85.00   0.50   20.30    --   49.60 -82.00 -60.00  250
  6  ω     65.00 200.00   0.50   20.30    --  110.20  15.00  90.00  270
  7  ω     77.00 200.00   0.50   20.30    --  110.20  77.00-120.00  246
  8  ω     21.00 139.00   0.50   20.30    --  110.20 -61.00 150.00  236
  9  ω     21.00 146.00   0.50   20.30    --  110.20 -82.00 -60.00  250
 10  ω     21.00 146.00   0.50   20.30    --  110.20 -82.00-180.00  250
 11  ω     21.00 146.00   0.50   20.30    --  110.20 -82.00  30.00  250
 12  ω     21.00 138.00   0.50   20.30    --  110.20 -30.00 -60.00  234
 13  ω     83.00 200.00   0.50   20.30    --  110.20  30.00   0.00  234
 14  ω     21.00 146.00   0.50   20.30    --  110.20 -82.00 150.00  250
 15  ω     65.00 200.00   0.50   20.30    --  110.20  15.00-180.00  270
 16  ω     21.00 146.00   0.50   20.30    --  110.20 -82.00 -30.00  250
 17  ω     21.00 146.00   0.50   20.30    --  110.20 -82.00-120.00  250
 18  ω     21.00 146.00   0.50   20.30    --  110.20 -82.00  60.00  250
 19  ω     22.00 139.00   0.50   20.30    --   49.60  57.00  30.00  234
 20  ω     14.00 139.00   0.50   20.30    --   49.60  82.00 -90.00  250
 21  ω     22.00 139.00   0.50   20.30    --   49.60  57.00 -60.00  234
 22  ω     16.00 139.00   0.50   20.30    --   49.60  77.00  60.00  246
 23  ω     24.00 139.00   0.50   20.30    --   49.60  38.00-150.00  230
 24  ω     16.00 139.00   0.50   20.30    --   49.60  77.00-180.00  246
 25  ω     83.00 145.00   0.50   20.30    --  110.20  30.00 -30.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1377799000
_diffrn_orient_matrix_UB_12      -0.0878489000
_diffrn_orient_matrix_UB_13      0.0580734000
_diffrn_orient_matrix_UB_21      0.1454151000
_diffrn_orient_matrix_UB_22      0.1686310000
_diffrn_orient_matrix_UB_23      0.0774731000
_diffrn_orient_matrix_UB_31      -0.1041311000
_diffrn_orient_matrix_UB_32      -0.0154591000
_diffrn_orient_matrix_UB_33      0.0922209000
_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              'Rigaku (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2610
_reflns_number_total             3051
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.639
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         3051
_refine_ls_number_restraints     184
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0482
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0841P)²+0.1653P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1329
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O1-H1A = O1-H1B
 0.85 with sigma of 0.02
 H1A-H1B
 1.34 with sigma of 0.04
 Ni1-H1A \\sim Ni1-H1B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N1A \\sim C1A \\sim N2A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim
C7A \\sim C8A \\sim C9A: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
N1B \\sim C1B \\sim N2B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B \\sim
C7B \\sim C8B \\sim C9B: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002 within 2A
F1A \\sim F1B \\sim F2A \\sim F2B \\sim F3A \\sim F3B: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
4. Others
 Sof(F1B)=Sof(N1B)=Sof(C1B)=Sof(H1BA)=Sof(F2B)=Sof(N2B)=Sof(C2B)=Sof(H2B)=
 Sof(F3B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(C5B)=Sof(C6B)=Sof(H6B)=Sof(C7B)=
 Sof(H7B)=Sof(C8B)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=1-FVAR(1)
 Sof(F1A)=Sof(N1A)=Sof(C1A)=Sof(H1AA)=Sof(F2A)=Sof(N2A)=Sof(C2A)=Sof(H2A)=
 Sof(F3A)=Sof(C3A)=Sof(H3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(H6A)=Sof(C7A)=
 Sof(H7A)=Sof(C8A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C1A(H1AA), C1B(H1BA), C2A(H2A), C2B(H2B), C3A(H3A), C3B(H3B), C6A(H6A),
 C6B(H6B), C7A(H7A), C7B(H7B), C12(H12), C13(H13), C14(H14)
5.b Idealised Me refined as rotating group:
 C9A(H9AA,H9AB,H9AC), C9B(H9BA,H9BB,H9BC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.500000 1.000000 0.500000 0.02632(17) Uani 1 2 d DS . P . .
F1A F 0.7903(15) 0.8626(14) 0.1762(9) 0.061(2) Uani 0.530(4) 1 d . U P A 1
F1B F 0.724(2) 0.8270(16) 0.1596(12) 0.081(4) Uani 0.470(4) 1 d . U P A 2
O1 O 0.7717(2) 1.0342(2) 0.61286(13) 0.0407(4) Uani 1 1 d D . . . .
H1A H 0.848(3) 1.011(4) 0.582(2) 0.061 Uiso 1 1 d D U . . .
H1B H 0.759(4) 0.969(3) 0.657(2) 0.061 Uiso 1 1 d D U . . .
N1A N 0.3855(9) 0.7441(8) 0.4922(5) 0.0311(7) Uani 0.530(4) 1 d . U P A 1
N1B N 0.4177(10) 0.7440(9) 0.5113(6) 0.0310(8) Uani 0.470(4) 1 d . U P A 2
C1A C 0.2576(8) 0.6531(6) 0.3877(4) 0.0319(7) Uani 0.530(4) 1 d . U P A 1
H1AA H 0.244626 0.703631 0.324848 0.038 Uiso 0.530(4) 1 calc R U P A 1
C1B C 0.2845(9) 0.6337(7) 0.4195(5) 0.0319(8) Uani 0.470(4) 1 d . U P A 2
H1BA H 0.250782 0.666248 0.349258 0.038 Uiso 0.470(4) 1 calc R U P A 2
F2A F 0.7933(7) 1.1120(5) 0.1934(4) 0.0527(11) Uani 0.530(4) 1 d . U P A 1
F2B F 0.8763(9) 1.0776(10) 0.1922(5) 0.091(2) Uani 0.470(4) 1 d . U P A 2
O2 O 0.5604(2) 0.93068(17) 0.34906(12) 0.0316(3) Uani 1 1 d . . . . .
N2A N 0.5498(7) 0.7572(5) 0.6818(4) 0.0315(6) Uani 0.530(4) 1 d . U P A 1
N2B N 0.6191(7) 0.8108(5) 0.7032(4) 0.0310(7) Uani 0.470(4) 1 d . U P A 2
C2A C 0.1413(7) 0.4856(5) 0.3666(4) 0.0322(7) Uani 0.530(4) 1 d . U P A 1
H2A H 0.054137 0.425651 0.291180 0.039 Uiso 0.530(4) 1 calc R U P A 1
C2B C 0.1891(8) 0.4701(6) 0.4196(5) 0.0330(8) Uani 0.470(4) 1 d . U P A 2
H2B H 0.095167 0.393872 0.350899 0.040 Uiso 0.470(4) 1 calc R U P A 2
F3A F 0.5259(11) 0.9174(8) 0.1326(7) 0.068(2) Uani 0.530(4) 1 d . U P A 1
F3B F 0.5661(11) 0.9892(10) 0.1390(7) 0.068(2) Uani 0.470(4) 1 d . U P A 2
O3 O 0.8843(3) 1.0541(3) 0.40721(15) 0.0561(5) Uani 1 1 d . . . . .
C3A C 0.1568(7) 0.4121(5) 0.4563(4) 0.0318(7) Uani 0.530(4) 1 d . U P A 1
H3A H 0.077271 0.301112 0.444498 0.038 Uiso 0.530(4) 1 calc R U P A 1
C3B C 0.2346(8) 0.4237(6) 0.5206(5) 0.0331(7) Uani 0.470(4) 1 d . U P A 2
H3B H 0.168776 0.315040 0.523216 0.040 Uiso 0.470(4) 1 calc R U P A 2
C4A C 0.2911(8) 0.5014(6) 0.5667(4) 0.0313(6) Uani 0.530(4) 1 d . U P A 1
C4B C 0.3779(8) 0.5350(6) 0.6207(5) 0.0320(7) Uani 0.470(4) 1 d . U P A 2
C5A C 0.4071(7) 0.6666(5) 0.5795(4) 0.0311(7) Uani 0.530(4) 1 d . U P A 1
C5B C 0.4730(8) 0.6970(6) 0.6133(5) 0.0305(7) Uani 0.470(4) 1 d . U P A 2
C6A C 0.3192(6) 0.4361(5) 0.6641(3) 0.0331(7) Uani 0.530(4) 1 d . U P A 1
H6A H 0.240975 0.327449 0.659408 0.040 Uiso 0.530(4) 1 calc R U P A 1
C6B C 0.4341(9) 0.4949(6) 0.7271(5) 0.0331(8) Uani 0.470(4) 1 d . U P A 2
H6B H 0.373990 0.388318 0.735603 0.040 Uiso 0.470(4) 1 calc R U P A 2
C7A C 0.4626(8) 0.5325(6) 0.7673(4) 0.0329(7) Uani 0.530(4) 1 d . U P A 1
H7A H 0.484451 0.491360 0.834535 0.039 Uiso 0.530(4) 1 calc R U P A 1
C7B C 0.5794(7) 0.6148(6) 0.8191(4) 0.0334(8) Uani 0.470(4) 1 d . U P A 2
H7B H 0.617860 0.591920 0.892636 0.040 Uiso 0.470(4) 1 calc R U P A 2
C8A C 0.5744(7) 0.6919(5) 0.7702(4) 0.0324(7) Uani 0.530(4) 1 d . U P A 1
C8B C 0.6708(8) 0.7710(6) 0.8044(4) 0.0316(7) Uani 0.470(4) 1 d . U P A 2
C9A C 0.7356(7) 0.7948(6) 0.8805(4) 0.0395(9) Uani 0.530(4) 1 d . U P A 1
H9AA H 0.815731 0.893227 0.865517 0.059 Uiso 0.530(4) 1 calc R U P A 1
H9AB H 0.817885 0.729228 0.908264 0.059 Uiso 0.530(4) 1 calc R U P A 1
H9AC H 0.678151 0.828822 0.939675 0.059 Uiso 0.530(4) 1 calc R U P A 1
C9B C 0.8270(8) 0.8996(6) 0.9036(4) 0.0363(10) Uani 0.470(4) 1 d . U P A 2
H9BA H 0.769370 0.938837 0.961148 0.054 Uiso 0.470(4) 1 calc R U P A 2
H9BB H 0.889048 0.992543 0.875716 0.054 Uiso 0.470(4) 1 calc R U P A 2
H9BC H 0.925537 0.852084 0.939260 0.054 Uiso 0.470(4) 1 calc R U P A 2
C10 C 0.7206(3) 0.9880(3) 0.33538(18) 0.0333(5) Uani 1 1 d . . . . .
C11 C 0.7136(3) 0.9709(3) 0.20728(18) 0.0356(5) Uani 1 1 d . . . . .
C12 C 0.9536(5) 0.5514(4) 0.0973(2) 0.0589(8) Uani 1 1 d . . . . .
H12 H 0.921442 0.587410 0.164714 0.071 Uiso 1 1 calc R U . . .
C13 C 0.8347(5) 0.4034(4) 0.0178(2) 0.0525(7) Uani 1 1 d . . . . .
H13 H 0.721993 0.337590 0.030473 0.063 Uiso 1 1 calc R U . . .
C14 C 0.8819(5) 0.3527(4) -0.0801(3) 0.0634(8) Uani 1 1 d . . . . .
H14 H 0.801019 0.251665 -0.135703 0.076 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 O1 2.0553(15) . ?
Ni1 O1 2.0553(15) 2_676 ?
Ni1 N1A 2.129(7) . ?
Ni1 N1A 2.129(7) 2_676 ?
Ni1 N1B 2.178(8) . ?
Ni1 N1B 2.178(8) 2_676 ?
Ni1 O2 2.0575(14) . ?
Ni1 O2 2.0575(14) 2_676 ?
F1A C11 1.278(10) . ?
F1B C11 1.316(13) . ?
O1 H1A 0.810(17) . ?
O1 H1B 0.851(17) . ?
N1A C1A 1.346(6) . ?
N1A C5A 1.361(7) . ?
N1B C1B 1.315(7) . ?
N1B C5B 1.384(8) . ?
C1A H1AA 0.9500 . ?
C1A C2A 1.419(6) . ?
C1B H1BA 0.9500 . ?
C1B C2B 1.408(8) . ?
F2A C11 1.271(4) . ?
F2B C11 1.395(6) . ?
O2 C10 1.235(3) . ?
N2A C5A 1.367(6) . ?
N2A C8A 1.306(6) . ?
N2B C5B 1.351(7) . ?
N2B C8B 1.340(6) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.363(6) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.361(8) . ?
F3A C11 1.368(8) . ?
F3B C11 1.268(8) . ?
O3 C10 1.226(3) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.408(6) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.401(7) . ?
C4A C5A 1.420(6) . ?
C4A C6A 1.405(6) . ?
C4B C5B 1.425(7) . ?
C4B C6B 1.402(8) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.387(6) . ?
C6B H6B 0.9500 . ?
C6B C7B 1.381(7) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.400(6) . ?
C7B H7B 0.9500 . ?
C7B C8B 1.410(7) . ?
C8A C9A 1.506(6) . ?
C8B C9B 1.485(7) . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10 C11 1.548(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(4) . ?
C12 C14 1.378(5) 2_765 ?
C13 H13 0.9500 . ?
C13 C14 1.378(4) . ?
C14 H14 0.9500 . ?

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 O1 180.0 . 2_676 ?
O1 Ni1 N1A 85.08(15) 2_676 . ?
O1 Ni1 N1A 94.92(14) . . ?
O1 Ni1 N1A 94.92(15) 2_676 2_676 ?
O1 Ni1 N1A 85.08(15) . 2_676 ?
O1 Ni1 N1B 87.42(16) 2_676 2_676 ?
O1 Ni1 N1B 87.42(16) . . ?
O1 Ni1 N1B 92.58(16) . 2_676 ?
O1 Ni1 N1B 92.58(16) 2_676 . ?
O1 Ni1 O2 83.00(6) 2_676 . ?
O1 Ni1 O2 97.00(6) 2_676 2_676 ?
O1 Ni1 O2 97.00(6) . . ?
O1 Ni1 O2 83.00(6) . 2_676 ?
N1A Ni1 N1A 180.0 2_676 . ?
N1A Ni1 N1B 172.4(2) . 2_676 ?
N1A Ni1 N1B 7.6(2) 2_676 2_676 ?
O2 Ni1 N1A 88.13(18) 2_676 2_676 ?
O2 Ni1 N1A 88.13(18) . . ?
O2 Ni1 N1A 91.87(18) . 2_676 ?
O2 Ni1 N1A 91.87(18) 2_676 . ?
O2 Ni1 N1B 89.5(2) . 2_676 ?
O2 Ni1 N1B 90.5(2) . . ?
O2 Ni1 N1B 89.5(2) 2_676 . ?
O2 Ni1 N1B 90.5(2) 2_676 2_676 ?
O2 Ni1 O2 180.00(8) . 2_676 ?
Ni1 O1 H1A 114.4(19) . . ?
Ni1 O1 H1B 109.0(18) . . ?
H1A O1 H1B 105(3) . . ?
C1A N1A Ni1 113.5(4) . . ?
C1A N1A C5A 117.0(5) . . ?
C5A N1A Ni1 129.1(4) . . ?
C1B N1B Ni1 116.6(4) . . ?
C1B N1B C5B 118.9(6) . . ?
C5B N1B Ni1 123.7(4) . . ?
N1A C1A H1AA 118.3 . . ?
N1A C1A C2A 123.5(5) . . ?
C2A C1A H1AA 118.3 . . ?
N1B C1B H1BA 118.2 . . ?
N1B C1B C2B 123.6(6) . . ?
C2B C1B H1BA 118.2 . . ?
C10 O2 Ni1 124.10(13) . . ?
C8A N2A C5A 119.0(4) . . ?
C8B N2B C5B 118.3(5) . . ?
C1A C2A H2A 120.5 . . ?
C3A C2A C1A 118.9(4) . . ?
C3A C2A H2A 120.5 . . ?
C1B C2B H2B 120.8 . . ?
C3B C2B C1B 118.4(5) . . ?
C3B C2B H2B 120.8 . . ?
C2A C3A H3A 120.2 . . ?
C2A C3A C4A 119.7(4) . . ?
C4A C3A H3A 120.2 . . ?
C2B C3B H3B 119.7 . . ?
C2B C3B C4B 120.6(5) . . ?
C4B C3B H3B 119.7 . . ?
C3A C4A C5A 117.9(4) . . ?
C6A C4A C3A 123.9(4) . . ?
C6A C4A C5A 118.2(5) . . ?
C3B C4B C5B 118.0(5) . . ?
C3B C4B C6B 123.6(5) . . ?
C6B C4B C5B 118.4(5) . . ?
N1A C5A N2A 115.9(4) . . ?
N1A C5A C4A 122.9(5) . . ?
N2A C5A C4A 121.2(4) . . ?
N1B C5B C4B 120.4(6) . . ?
N2B C5B N1B 116.9(5) . . ?
N2B C5B C4B 122.6(5) . . ?
C4A C6A H6A 120.5 . . ?
C7A C6A C4A 119.1(4) . . ?
C7A C6A H6A 120.5 . . ?
C4B C6B H6B 121.0 . . ?
C7B C6B C4B 118.1(5) . . ?
C7B C6B H6B 121.0 . . ?
C6A C7A H7A 120.8 . . ?
C6A C7A C8A 118.5(4) . . ?
C8A C7A H7A 120.8 . . ?
C6B C7B H7B 119.8 . . ?
C6B C7B C8B 120.4(5) . . ?
C8B C7B H7B 119.8 . . ?
N2A C8A C7A 124.0(4) . . ?
N2A C8A C9A 117.2(4) . . ?
C7A C8A C9A 118.8(4) . . ?
N2B C8B C7B 122.2(5) . . ?
N2B C8B C9B 117.6(4) . . ?
C7B C8B C9B 120.2(4) . . ?
C8A C9A H9AA 109.5 . . ?
C8A C9A H9AB 109.5 . . ?
C8A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C8B C9B H9BA 109.5 . . ?
C8B C9B H9BB 109.5 . . ?
C8B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
O2 C10 C11 114.78(18) . . ?
O3 C10 O2 130.1(2) . . ?
O3 C10 C11 115.1(2) . . ?
F1A C11 F3A 105.7(6) . . ?
F1A C11 C10 110.5(6) . . ?
F1B C11 F2B 100.1(7) . . ?
F1B C11 C10 112.2(7) . . ?
F2A C11 F1A 113.2(6) . . ?
F2A C11 F3A 105.2(4) . . ?
F2A C11 C10 109.7(3) . . ?
F2B C11 C10 114.4(3) . . ?
F3A C11 C10 112.3(4) . . ?
F3B C11 F1B 106.3(7) . . ?
F3B C11 F2B 105.3(5) . . ?
F3B C11 C10 116.8(4) . . ?
C13 C12 H12 119.6 . . ?
C14 C12 H12 119.6 2_765 . ?
C14 C12 C13 120.9(3) 2_765 . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.1(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C14 C13 120.0(3) 2_765 . ?
C12 C14 H14 120.0 2_765 . ?
C13 C14 H14 120.0 . . ?

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 N1A C1A C2A -170.4(4) . . . . ?
Ni1 N1A C5A N2A -13.7(7) . . . . ?
Ni1 N1A C5A C4A 166.8(4) . . . . ?
Ni1 N1B C1B C2B -167.8(5) . . . . ?
Ni1 N1B C5B N2B -15.1(7) . . . . ?
Ni1 N1B C5B C4B 165.0(4) . . . . ?
Ni1 O2 C10 O3 23.1(3) . . . . ?
Ni1 O2 C10 C11 -158.11(13) . . . . ?
N1A C1A C2A C3A 0.8(7) . . . . ?
N1B C1B C2B C3B 1.0(8) . . . . ?
C1A N1A C5A N2A 174.5(5) . . . . ?
C1A N1A C5A C4A -5.1(8) . . . . ?
C1A C2A C3A C4A -1.9(6) . . . . ?
C1B N1B C5B N2B 175.8(5) . . . . ?
C1B N1B C5B C4B -4.1(8) . . . . ?
C1B C2B C3B C4B -2.1(7) . . . . ?
O2 C10 C11 F1A -108.5(6) . . . . ?
O2 C10 C11 F1B -85.8(7) . . . . ?
O2 C10 C11 F2A 126.0(3) . . . . ?
O2 C10 C11 F2B 160.9(5) . . . . ?
O2 C10 C11 F3A 9.3(4) . . . . ?
O2 C10 C11 F3B 37.3(5) . . . . ?
C2A C3A C4A C5A -0.3(6) . . . . ?
C2A C3A C4A C6A -179.3(4) . . . . ?
C2B C3B C4B C5B 0.2(7) . . . . ?
C2B C3B C4B C6B -179.1(5) . . . . ?
O3 C10 C11 F1A 70.5(6) . . . . ?
O3 C10 C11 F1B 93.2(7) . . . . ?
O3 C10 C11 F2A -55.0(4) . . . . ?
O3 C10 C11 F2B -20.1(5) . . . . ?
O3 C10 C11 F3A -171.7(4) . . . . ?
O3 C10 C11 F3B -143.7(5) . . . . ?
C3A C4A C5A N1A 4.0(7) . . . . ?
C3A C4A C5A N2A -175.5(4) . . . . ?
C3A C4A C6A C7A 176.8(4) . . . . ?
C3B C4B C5B N1B 3.0(7) . . . . ?
C3B C4B C5B N2B -176.9(4) . . . . ?
C3B C4B C6B C7B 179.1(5) . . . . ?
C4A C6A C7A C8A -0.1(6) . . . . ?
C4B C6B C7B C8B -1.6(7) . . . . ?
C5A N1A C1A C2A 2.7(8) . . . . ?
C5A N2A C8A C7A 0.0(6) . . . . ?
C5A N2A C8A C9A 178.9(4) . . . . ?
C5A C4A C6A C7A -2.2(6) . . . . ?
C5B N1B C1B C2B 2.1(9) . . . . ?
C5B N2B C8B C7B 0.7(7) . . . . ?
C5B N2B C8B C9B -177.9(4) . . . . ?
C5B C4B C6B C7B -0.2(7) . . . . ?
C6A C4A C5A N1A -176.9(5) . . . . ?
C6A C4A C5A N2A 3.6(6) . . . . ?
C6A C7A C8A N2A 1.2(7) . . . . ?
C6A C7A C8A C9A -177.6(4) . . . . ?
C6B C4B C5B N1B -177.8(5) . . . . ?
C6B C4B C5B N2B 2.4(7) . . . . ?
C6B C7B C8B N2B 1.4(7) . . . . ?
C6B C7B C8B C9B -180.0(5) . . . . ?
C8A N2A C5A N1A 178.0(4) . . . . ?
C8A N2A C5A C4A -2.5(6) . . . . ?
C8B N2B C5B N1B 177.5(5) . . . . ?
C8B N2B C5B C4B -2.6(7) . . . . ?
C12 C13 C14 C12 0.4(5) . . . 2_765 ?
C14 C12 C13 C14 -0.4(5) 2_765 . . . ?

_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 5.418
_oxdiff_exptl_absorpt_empirical_full_min 0.363
####################################################################### 
# 
# 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_jk1094
_database_code_depnum_ccdc_archive 'CCDC 2241818'
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2022-02-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
serhii.vasylevskyi@oist.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H6 F10 N2 Ni'
_chemical_formula_sum            'C12 H6 F10 N2 Ni'
_chemical_formula_weight         426.90
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H12F10N4Ni1
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.68610(10)
_cell_length_b                   13.95460(10)
_cell_length_c                   10.89740(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.6460(10)
_cell_angle_gamma                90
_cell_volume                     1378.36(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19599
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.2750
_cell_measurement_theta_min      3.2010
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.241
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
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            ?
_exptl_crystal_density_diffrn    2.057
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             840
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 7 -4 0.1080
2 8 -3 0.1059
4 7 -1 0.1066
5 4 1 0.1001
1 -6 4 0.0849
-3 -8 2 0.0799
4 -7 -3 0.0612
4 -6 0 0.0576
-4 7 3 0.0863
3 -6 -5 0.0812
-4 3 -4 0.1044
4 -5 1 0.0676
-1 -9 1 0.0774
-6 0 0 0.0998
-6 -3 4 0.1053
-5 -4 5 0.1069
-3 -5 6 0.1056
6 2 -3 0.0669
6 3 -4 0.0699
-1 4 -5 0.1176
-5 4 3 0.0895
-5 4 5 0.0886
-4 3 6 0.0991
0 0 -6 0.1210
-2 7 4 0.0990
-3 8 2 0.0960
6 0 -3 0.0563
6 2 -5 0.0690
6 -1 0 0.0794
6 -4 -1 0.0547
6 -4 -3 0.0540
5 -3 -6 0.0756
0 1 -7 0.1170
3 -5 -6 0.0813
2 -9 -2 0.0757
-5 -6 2 0.0879
-2 -7 4 0.0831
-4 -7 3 0.0867
-3 6 5 0.0884
5 5 -4 0.0830
6 3 -1 0.0739
-5 5 4 0.0843

_exptl_crystal_size_max          0.294
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.146
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
-0.7154 6.7548 -4.0623 -0.5905 -0.1045 0.8002
2.2385 8.0188 -2.8685 -0.9373 -0.1659 0.3064
3.7602 7.2589 -1.4994 -0.9812 -0.1736 -0.0840
4.8925 4.2393 0.8308 -0.7794 -0.1379 -0.6111
1.1269 -6.3627 4.1131 0.5215 0.0923 -0.8482
-2.9719 -7.8319 2.3045 0.9756 0.1726 -0.1355
3.8395 -6.9117 -2.9333 0.4283 -0.8045 -0.4115
4.3784 -6.1363 -0.1591 0.2935 -0.5516 -0.7808
-3.8040 6.9115 3.0223 -0.4314 0.8104 0.3963
2.8584 -6.4899 -4.6373 0.4689 -0.8807 -0.0664
-3.5469 2.9129 -3.6274 -0.0080 0.0154 0.9998
4.2892 -5.2274 1.2747 0.2000 -0.3760 -0.9048
-0.9472 -8.9033 1.0804 0.9440 -0.1321 -0.3022
-5.9374 -0.1081 0.1765 0.4383 0.4543 0.7756
-5.9017 -2.6460 3.5550 0.6643 0.6887 0.2905
-4.6571 -3.9217 5.2466 0.6894 0.7147 -0.1178
-2.7075 -4.5300 6.0457 0.6035 0.6257 -0.4943
6.0836 2.1769 -2.9315 -0.6352 -0.6585 -0.4037
5.7166 2.9612 -3.9737 -0.6794 -0.7043 -0.2061
-0.9736 4.0841 -5.4319 -0.2976 -0.3087 0.9034
-5.4251 4.3398 3.2292 -0.0607 0.8623 0.5028
-4.9150 3.9308 4.9163 -0.0685 0.9723 0.2236
-4.3647 3.4900 5.7561 -0.0703 0.9969 0.0366
-0.2889 0.2343 -6.4938 0.0420 -0.5939 0.8034
-1.5732 7.3458 4.1252 -0.6431 0.7656 -0.0178
-2.8838 7.9036 2.2670 -0.5911 0.7037 0.3942
6.2376 0.4578 -3.2423 -0.4737 -0.7589 -0.4469
5.6349 1.5311 -4.9500 -0.5250 -0.8411 -0.1301
5.7805 -1.3102 0.1317 -0.2884 -0.4618 -0.8388
5.6645 -3.7838 -1.4511 -0.0239 -0.6902 -0.7232
5.6780 -3.6036 -3.3339 -0.0299 -0.8658 -0.4995
4.5346 -2.5429 -5.9906 -0.0343 -0.9994 0.0002
-0.0812 0.7171 -6.5641 -0.0204 -0.5995 0.8001
3.1879 -4.6940 -5.8233 0.2751 -0.9573 0.0887
1.6231 -8.6208 -1.7506 0.7497 -0.5851 -0.3090
-4.7857 -5.8559 2.2357 0.9111 0.3687 0.1843
-1.9070 -7.0190 4.4268 0.8036 0.3252 -0.4985
-3.9074 -6.6944 3.2691 0.9238 0.3738 -0.0830
-2.8417 6.4779 4.6574 -0.4691 0.8810 0.0614
4.5235 5.3356 -4.2288 -0.8269 -0.5585 0.0655
5.9062 2.7074 -1.2293 -0.6866 -0.4636 -0.5600
-4.8597 4.9046 4.1215 -0.1637 0.9254 0.3420

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23943
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.939
_diffrn_reflns_theta_min         5.263
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00  77.00   0.50    0.50    --   49.60 -57.00 -60.00  234
  2  ω    -40.00  77.00   0.50    0.50    --   49.60 -57.00-180.00  234
  3  ω     24.00 139.00   0.50    0.50    --   49.60  38.00  60.00  230
  4  ω     21.00 136.00   0.50    0.50    --  110.20 -45.00 120.00  230
  5  ω     21.00 146.00   0.50    0.50    --  110.20 -82.00 -90.00  250
  6  ω     21.00 139.00   0.50    0.50    --  110.20 -61.00 -90.00  236
  7  ω     21.00 138.00   0.50    0.50    --  110.20 -30.00 -60.00  234
  8  ω     21.00 156.00   0.50    0.50    --  110.20 -15.00 -90.00  270
  9  ω     85.00 200.00   0.50    0.50    --  110.20  45.00 -30.00  230
 10  ω     83.00 200.00   0.50    0.50    --  110.20  30.00 -90.00  234
 11  ω     16.00 139.00   0.50    0.50    --   49.60  77.00  60.00  246
 12  ω     14.00 139.00   0.50    0.50    --   49.60  82.00 -60.00  250
 13  ω     14.00 139.00   0.50    0.50    --   49.60  82.00-120.00  250
 14  ω     22.00 139.00   0.50    0.50    --   49.60  57.00 150.00  234
 15  ω     83.00 200.00   0.50    0.50    --  110.20  30.00  60.00  234
 16  ω     65.00 200.00   0.50    0.50    --  110.20  15.00-180.00  270
 17  ω     21.00 146.00   0.50    0.50    --  110.20 -82.00  90.00  250
 18  ω     75.00 200.00   0.50    0.50    --  110.20  82.00-180.00  250
 19  ω     85.00 200.00   0.50    0.50    --  110.20  45.00  90.00  230
 20  ω     85.00 172.00   0.50    0.50    --  110.20  45.00   0.00  174
 21  ω     85.00 200.00   0.50    0.50    --  110.20  45.00 -60.00  230
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0722158000
_diffrn_orient_matrix_UB_12      -0.0991781000
_diffrn_orient_matrix_UB_13      -0.0068348000
_diffrn_orient_matrix_UB_21      -0.0742800000
_diffrn_orient_matrix_UB_22      0.0343943000
_diffrn_orient_matrix_UB_23      0.0960043000
_diffrn_orient_matrix_UB_31      -0.1347122000
_diffrn_orient_matrix_UB_32      0.0341423000
_diffrn_orient_matrix_UB_33      -0.1164979000
_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              'Rigaku (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2939
_reflns_number_total             2984
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.00124(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2984
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      1.101
_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)+(0.0360P)²+1.5566P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0850
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C10(H10), C11(H11), C12(H12)
;
_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 0.36610(3) 0.68603(2) 0.63708(3) 0.01574(12) Uani 1 1 d . . . . .
F1 F 0.14829(13) 0.65428(9) 0.73073(12) 0.0259(3) Uani 1 1 d . . . . .
F2 F 0.25975(13) 0.78804(9) 0.80908(12) 0.0255(3) Uani 1 1 d . . . . .
F3 F 0.40082(16) 0.55543(9) 0.87675(13) 0.0341(3) Uani 1 1 d . . . . .
F4 F 0.49948(15) 0.68843(10) 0.96556(13) 0.0349(3) Uani 1 1 d . . . . .
F5 F 0.29556(17) 0.64203(12) 0.98196(13) 0.0405(4) Uani 1 1 d . . . . .
F6 F 0.52594(14) 0.83423(9) 0.80817(12) 0.0258(3) Uani 1 1 d . . . . .
F7 F 0.61416(13) 0.78278(9) 0.66142(13) 0.0278(3) Uani 1 1 d . . . . .
F8 F 0.28797(17) 0.91121(10) 0.61030(15) 0.0410(4) Uani 1 1 d . . . . .
F9 F 0.50148(18) 0.96176(10) 0.62306(14) 0.0409(4) Uani 1 1 d . . . . .
F10 F 0.38195(17) 0.86501(9) 0.46843(13) 0.0363(3) Uani 1 1 d . . . . .
N1 N 0.26892(17) 0.56403(11) 0.55867(15) 0.0172(3) Uani 1 1 d . . . . .
N2 N 0.41075(17) 0.64937(11) 0.47871(16) 0.0171(3) Uani 1 1 d . . . . .
C1 C 0.2869(2) 0.69724(14) 0.7721(2) 0.0196(4) Uani 1 1 d . . . . .
C2 C 0.4823(2) 0.79906(14) 0.68210(19) 0.0203(4) Uani 1 1 d . . . . .
C3 C 0.3715(2) 0.64581(16) 0.9008(2) 0.0246(4) Uani 1 1 d . . . . .
C4 C 0.4134(3) 0.88502(15) 0.5956(2) 0.0267(4) Uani 1 1 d . . . . .
C5 C 0.1852(2) 0.48987(14) 0.55891(19) 0.0188(4) Uani 1 1 d . . . . .
H5 H 0.146011 0.483854 0.627092 0.023 Uiso 1 1 calc R U . . .
C6 C 0.1521(2) 0.41861(14) 0.4598(2) 0.0208(4) Uani 1 1 d . . . . .
H6 H 0.090323 0.366190 0.461661 0.025 Uiso 1 1 calc R U . . .
C7 C 0.2087(2) 0.42507(14) 0.3617(2) 0.0215(4) Uani 1 1 d . . . . .
H7 H 0.186390 0.377423 0.295318 0.026 Uiso 1 1 calc R U . . .
C8 C 0.3008(2) 0.50342(14) 0.35989(19) 0.0184(4) Uani 1 1 d . . . . .
C9 C 0.3253(2) 0.56965(13) 0.46090(18) 0.0169(4) Uani 1 1 d . . . . .
C10 C 0.4767(2) 0.66560(15) 0.39334(19) 0.0202(4) Uani 1 1 d . . . . .
H10 H 0.537522 0.720622 0.403910 0.024 Uiso 1 1 calc R U . . .
C11 C 0.4591(2) 0.60349(16) 0.2870(2) 0.0233(4) Uani 1 1 d . . . . .
H11 H 0.508006 0.617181 0.227202 0.028 Uiso 1 1 calc R U . . .
C12 C 0.3719(2) 0.52326(15) 0.26895(19) 0.0227(4) Uani 1 1 d . . . . .
H12 H 0.359361 0.481737 0.196738 0.027 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 N1 1.9869(16) . ?
Ni1 N2 1.9884(16) . ?
Ni1 C1 1.8904(19) . ?
Ni1 C2 1.899(2) . ?
Ni1 C9 2.4383(19) . ?
F1 C1 1.392(2) . ?
F2 C1 1.383(2) . ?
F3 C3 1.339(3) . ?
F4 C3 1.331(3) . ?
F5 C3 1.336(2) . ?
F6 C2 1.377(2) . ?
F7 C2 1.392(2) . ?
F8 C4 1.331(3) . ?
F9 C4 1.336(2) . ?
F10 C4 1.340(3) . ?
N1 C5 1.315(2) . ?
N1 C9 1.360(2) . ?
N2 C9 1.359(2) . ?
N2 C10 1.320(2) . ?
C1 C3 1.531(3) . ?
C2 C4 1.526(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.420(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.364(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.416(3) . ?
C8 C9 1.392(3) . ?
C8 C12 1.419(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.409(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.374(3) . ?
C12 H12 0.9500 . ?

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
N1 Ni1 N2 67.75(6) . . ?
N1 Ni1 C9 33.89(6) . . ?
N2 Ni1 C9 33.86(6) . . ?
C1 Ni1 N1 98.34(7) . . ?
C1 Ni1 N2 165.69(7) . . ?
C1 Ni1 C2 95.53(8) . . ?
C1 Ni1 C9 132.10(7) . . ?
C2 Ni1 N1 166.08(8) . . ?
C2 Ni1 N2 98.48(8) . . ?
C2 Ni1 C9 132.33(7) . . ?
C5 N1 Ni1 150.72(14) . . ?
C5 N1 C9 117.71(16) . . ?
C9 N1 Ni1 91.56(11) . . ?
C9 N2 Ni1 91.54(11) . . ?
C10 N2 Ni1 151.01(14) . . ?
C10 N2 C9 117.45(17) . . ?
F1 C1 Ni1 108.78(12) . . ?
F1 C1 C3 103.80(16) . . ?
F2 C1 Ni1 118.28(13) . . ?
F2 C1 F1 103.19(14) . . ?
F2 C1 C3 104.96(16) . . ?
C3 C1 Ni1 116.17(14) . . ?
F6 C2 Ni1 119.95(13) . . ?
F6 C2 F7 104.08(15) . . ?
F6 C2 C4 104.43(16) . . ?
F7 C2 Ni1 108.47(13) . . ?
F7 C2 C4 104.76(16) . . ?
C4 C2 Ni1 113.77(14) . . ?
F3 C3 C1 110.15(17) . . ?
F4 C3 F3 107.62(18) . . ?
F4 C3 F5 107.07(17) . . ?
F4 C3 C1 111.97(17) . . ?
F5 C3 F3 107.24(17) . . ?
F5 C3 C1 112.52(17) . . ?
F8 C4 F9 106.93(18) . . ?
F8 C4 F10 107.29(18) . . ?
F8 C4 C2 111.14(18) . . ?
F9 C4 F10 107.02(17) . . ?
F9 C4 C2 112.73(18) . . ?
F10 C4 C2 111.43(17) . . ?
N1 C5 H5 119.2 . . ?
N1 C5 C6 121.58(17) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.28(18) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.42(18) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 C12 128.62(18) . . ?
C9 C8 C7 115.71(17) . . ?
C9 C8 C12 115.67(18) . . ?
N1 C9 Ni1 54.54(9) . . ?
N1 C9 C8 125.27(17) . . ?
N2 C9 Ni1 54.61(9) . . ?
N2 C9 N1 109.13(16) . . ?
N2 C9 C8 125.59(17) . . ?
C8 C9 Ni1 179.52(15) . . ?
N2 C10 H10 119.1 . . ?
N2 C10 C11 121.75(18) . . ?
C11 C10 H10 119.1 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.56(18) . . ?
C12 C11 H11 119.7 . . ?
C8 C12 H12 120.5 . . ?
C11 C12 C8 118.97(18) . . ?
C11 C12 H12 120.5 . . ?

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 N1 C5 C6 178.87(19) . . . . ?
Ni1 N1 C9 N2 1.35(15) . . . . ?
Ni1 N1 C9 C8 -179.46(17) . . . . ?
Ni1 N2 C9 N1 -1.35(15) . . . . ?
Ni1 N2 C9 C8 179.46(17) . . . . ?
Ni1 N2 C10 C11 -178.8(2) . . . . ?
Ni1 C1 C3 F3 -48.9(2) . . . . ?
Ni1 C1 C3 F4 70.9(2) . . . . ?
Ni1 C1 C3 F5 -168.46(14) . . . . ?
Ni1 C2 C4 F8 64.4(2) . . . . ?
Ni1 C2 C4 F9 -175.61(14) . . . . ?
Ni1 C2 C4 F10 -55.3(2) . . . . ?
F1 C1 C3 F3 70.49(19) . . . . ?
F1 C1 C3 F4 -169.78(16) . . . . ?
F1 C1 C3 F5 -49.1(2) . . . . ?
F2 C1 C3 F3 178.47(15) . . . . ?
F2 C1 C3 F4 -61.8(2) . . . . ?
F2 C1 C3 F5 58.9(2) . . . . ?
F6 C2 C4 F8 -68.2(2) . . . . ?
F6 C2 C4 F9 51.8(2) . . . . ?
F6 C2 C4 F10 172.17(16) . . . . ?
F7 C2 C4 F8 -177.34(16) . . . . ?
F7 C2 C4 F9 -57.3(2) . . . . ?
F7 C2 C4 F10 63.1(2) . . . . ?
N1 Ni1 C1 F1 -29.98(14) . . . . ?
N1 Ni1 C1 F2 -147.14(14) . . . . ?
N1 Ni1 C1 C3 86.62(15) . . . . ?
N1 Ni1 C2 F6 -150.8(3) . . . . ?
N1 Ni1 C2 F7 -31.6(4) . . . . ?
N1 Ni1 C2 C4 84.6(4) . . . . ?
N1 C5 C6 C7 0.8(3) . . . . ?
N2 Ni1 C1 F1 -17.0(4) . . . . ?
N2 Ni1 C1 F2 -134.2(3) . . . . ?
N2 Ni1 C1 C3 99.6(3) . . . . ?
N2 Ni1 C2 F6 -158.89(14) . . . . ?
N2 Ni1 C2 F7 -39.66(14) . . . . ?
N2 Ni1 C2 C4 76.49(15) . . . . ?
N2 C10 C11 C12 0.0(3) . . . . ?
C1 Ni1 C2 F6 24.02(16) . . . . ?
C1 Ni1 C2 F7 143.25(13) . . . . ?
C1 Ni1 C2 C4 -100.60(16) . . . . ?
C2 Ni1 C1 F1 151.27(13) . . . . ?
C2 Ni1 C1 F2 34.11(15) . . . . ?
C2 Ni1 C1 C3 -92.12(15) . . . . ?
C5 N1 C9 Ni1 179.98(19) . . . . ?
C5 N1 C9 N2 -178.67(16) . . . . ?
C5 N1 C9 C8 0.5(3) . . . . ?
C5 C6 C7 C8 0.1(3) . . . . ?
C6 C7 C8 C9 -0.6(3) . . . . ?
C6 C7 C8 C12 179.19(19) . . . . ?
C7 C8 C9 N1 0.3(3) . . . . ?
C7 C8 C9 N2 179.39(17) . . . . ?
C7 C8 C12 C11 -179.00(19) . . . . ?
C9 Ni1 C1 F1 -26.69(18) . . . . ?
C9 Ni1 C1 F2 -143.85(12) . . . . ?
C9 Ni1 C1 C3 89.92(16) . . . . ?
C9 Ni1 C2 F6 -158.03(12) . . . . ?
C9 Ni1 C2 F7 -38.79(18) . . . . ?
C9 Ni1 C2 C4 77.36(17) . . . . ?
C9 N1 C5 C6 -1.1(3) . . . . ?
C9 N2 C10 C11 0.4(3) . . . . ?
C9 C8 C12 C11 0.8(3) . . . . ?
C10 N2 C9 Ni1 -179.63(19) . . . . ?
C10 N2 C9 N1 179.02(16) . . . . ?
C10 N2 C9 C8 -0.2(3) . . . . ?
C10 C11 C12 C8 -0.6(3) . . . . ?
C12 C8 C9 N1 -179.49(17) . . . . ?
C12 C8 C9 N2 -0.4(3) . . . . ?

_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 2.507
_oxdiff_exptl_absorpt_empirical_full_min 0.508
####################################################################### 
# 
# 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_jk1107
_database_code_depnum_ccdc_archive 'CCDC 2241819'
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2022-02-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
serhii.vasylevskyi@oist.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 F14 N4 Ni'
_chemical_formula_sum            'C26 H20 F14 N4 Ni'
_chemical_formula_weight         713.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H22N4Ni1F15
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'

_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                   9.3627(4)
_cell_length_b                   9.4114(4)
_cell_length_c                   9.5203(3)
_cell_angle_alpha                110.183(4)
_cell_angle_beta                 114.583(4)
_cell_angle_gamma                99.410(4)
_cell_volume                     668.08(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4237
_cell_measurement_temperature    100
_cell_measurement_theta_max      77.5140
_cell_measurement_theta_min      5.3710
_shelx_estimated_absorpt_T_max   0.822
_shelx_estimated_absorpt_T_min   0.752
_exptl_absorpt_coefficient_mu    2.211
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32641
_exptl_absorpt_correction_type   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 light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             358
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.092
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            13511
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.102
_diffrn_reflns_theta_min         5.367
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00 139.00   0.50    4.28    --   49.60  38.00-180.00  230
  2  ω    -40.00  75.00   0.50    4.28    --   49.60 -38.00 -30.00  230
  3  ω    -40.00  85.00   0.50    4.28    --   49.60 -82.00 150.00  250
  4  ω     24.00 139.00   0.50    4.28    --   49.60  38.00 -90.00  230
  5  ω     22.00 139.00   0.50    4.28    --   49.60  57.00 -30.00  234
  6  ω     24.00 139.00   0.50    4.28    --   49.60  38.00-120.00  230
  7  ω     83.00 200.00   0.50   19.00    --  110.20  30.00   0.00  234
  8  ω     85.00 200.00   0.50   19.00    --  110.20  45.00 -90.00  230
  9  ω     21.00 146.00   0.50   19.00    --  110.20 -82.00   0.00  250
 10  ω     21.00 146.00   0.50   19.00    --  110.20 -82.00  90.00  250
 11  ω     21.00 146.00   0.50   19.00    --  110.20 -82.00-120.00  250
 12  ω     21.00 146.00   0.50   19.00    --  110.20 -82.00 -60.00  250
 13  ω     21.00 146.00   0.50   19.00    --  110.20 -82.00  60.00  250
 14  ω     83.00 200.00   0.50   19.00    --  110.20  30.00  30.00  234
 15  ω     21.00 136.00   0.50   19.00    --  110.20 -45.00  90.00  230
 16  ω     21.00 139.00   0.50   19.00    --  110.20 -61.00  90.00  236
 17  ω     21.00 146.00   0.50   19.00    --  110.20 -82.00-180.00  250
 18  ω     21.00 146.00   0.50   19.00    --  110.20 -82.00  30.00  250
 19  ω     85.00 200.00   0.50   19.00    --  110.20  45.00 -60.00  230
 20  ω     77.00 200.00   0.50   19.00    --  110.20  77.00   0.00  246
 21  ω     82.00 200.00   0.50   19.00    --  110.20  61.00-120.00  236
 22  ω     65.00 200.00   0.50   19.00    --  110.20  15.00 150.00  270
 23  ω     14.00 139.00   0.50    4.28    --   49.60  82.00   0.00  250
 24  ω     14.00 139.00   0.50    4.28    --   49.60  82.00 120.00  250
 25  ω     14.00 114.00   0.50    4.28    --   49.60  82.00-120.00  200
 26  ω     16.00 139.00   0.50    4.28    --   49.60  77.00  60.00  246
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1525362000
_diffrn_orient_matrix_UB_12      0.1587659000
_diffrn_orient_matrix_UB_13      0.0983053000
_diffrn_orient_matrix_UB_21      0.1030840000
_diffrn_orient_matrix_UB_22      -0.0965715000
_diffrn_orient_matrix_UB_23      -0.0517087000
_diffrn_orient_matrix_UB_31      -0.0609355000
_diffrn_orient_matrix_UB_32      0.0200816000
_diffrn_orient_matrix_UB_33      -0.1668682000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2361
_reflns_number_total             2616
_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    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         2616
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0544
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1015P)²+0.4628P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1526
_refine_ls_wR_factor_ref         0.1568
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
F1 \\sim C1A \\sim C1B: within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004 within 2A
3. Others
 Sof(C1B)=1-FVAR(1)
 Sof(C1A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C10(H10), C11(H11)
4.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C13(H13A,H13B,H13C)
;
_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 0.500000 1.000000 0.500000 0.0206(2) Uani 1 2 d S . P . .
F1 F 0.5140(2) 0.7744(2) 0.6316(2) 0.0327(4) Uani 1 1 d . U . . .
N1 N 0.6668(3) 0.9161(3) 0.4781(3) 0.0258(5) Uani 1 1 d . . . . .
C1A C 0.3916(8) 0.8003(8) 0.5070(6) 0.0173(7) Uani 0.807(16) 1 d . U P A 1
C1B C 0.341(3) 0.747(3) 0.468(3) 0.0184(13) Uani 0.193(16) 1 d . U P A 2
F2 F 0.2784(2) 0.8195(2) 0.5635(2) 0.0324(4) Uani 1 1 d . . . . .
N2 N 0.4933(3) 0.8399(3) 0.1876(3) 0.0290(5) Uani 1 1 d . . . . .
C2 C 0.2986(4) 0.6399(3) 0.3439(4) 0.0292(6) Uani 1 1 d . . . . .
F3 F 0.4025(3) 0.5941(2) 0.2886(2) 0.0390(5) Uani 1 1 d . . . . .
C3 C 0.2113(4) 0.4922(3) 0.3539(4) 0.0321(6) Uani 1 1 d . . . . .
F4 F 0.1742(3) 0.6539(2) 0.2161(2) 0.0434(5) Uani 1 1 d . . . . .
C4 C 0.8427(4) 1.0158(4) 0.7899(4) 0.0342(7) Uani 1 1 d . . . . .
H4A H 0.756857 1.063032 0.789852 0.051 Uiso 1 1 calc R U . . .
H4B H 0.953755 1.102328 0.860584 0.051 Uiso 1 1 calc R U . . .
H4C H 0.841653 0.939692 0.838737 0.051 Uiso 1 1 calc R U . . .
F5 F 0.1442(3) 0.3581(2) 0.2029(3) 0.0473(5) Uani 1 1 d . . . . .
C5 C 0.8056(4) 0.9274(3) 0.6070(4) 0.0297(6) Uani 1 1 d . . . . .
F6 F 0.3183(3) 0.4657(2) 0.4774(3) 0.0448(5) Uani 1 1 d . . . . .
C6 C 0.9213(4) 0.8599(4) 0.5765(4) 0.0341(6) Uani 1 1 d . . . . .
H6 H 1.019769 0.868893 0.671349 0.041 Uiso 1 1 calc R U . . .
F7 F 0.0875(3) 0.5085(2) 0.3849(3) 0.0478(5) Uani 1 1 d . . . . .
C7 C 0.8911(4) 0.7827(4) 0.4120(4) 0.0359(7) Uani 1 1 d . . . . .
H7 H 0.967199 0.735761 0.391032 0.043 Uiso 1 1 calc R U . . .
C8 C 0.7466(4) 0.7726(3) 0.2727(4) 0.0315(6) Uani 1 1 d . . . . .
C9 C 0.6354(4) 0.8408(3) 0.3089(4) 0.0272(6) Uani 1 1 d . . . . .
C10 C 0.7036(4) 0.6996(4) 0.0967(4) 0.0373(7) Uani 1 1 d . . . . .
H10 H 0.773180 0.650126 0.064400 0.045 Uiso 1 1 calc R U . . .
C11 C 0.5615(5) 0.7007(4) -0.0265(4) 0.0398(7) Uani 1 1 d . . . . .
H11 H 0.532692 0.654014 -0.144917 0.048 Uiso 1 1 calc R U . . .
C12 C 0.4569(4) 0.7720(4) 0.0233(4) 0.0344(7) Uani 1 1 d . . . . .
C13 C 0.3014(5) 0.7757(5) -0.1081(4) 0.0457(8) Uani 1 1 d . . . . .
H13A H 0.220713 0.779935 -0.067855 0.069 Uiso 1 1 calc R U . . .
H13B H 0.251433 0.677796 -0.219147 0.069 Uiso 1 1 calc R U . . .
H13C H 0.329846 0.871829 -0.123954 0.069 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 N1 1.914(2) . ?
Ni1 N1 1.915(2) 2_676 ?
Ni1 C1A 2.021(6) . ?
Ni1 C1A 2.021(6) 2_676 ?
Ni1 C1B 2.44(3) 2_676 ?
Ni1 C1B 2.44(3) . ?
F1 C1A 1.393(4) . ?
F1 C1B 1.61(2) . ?
N1 C5 1.321(4) . ?
N1 C9 1.391(3) . ?
C1A F2 1.384(4) . ?
C1A C2 1.508(7) . ?
C1B F2 1.336(17) . ?
C1B C2 1.11(2) . ?
N2 C9 1.347(4) . ?
N2 C12 1.329(4) . ?
C2 F3 1.348(3) . ?
C2 C3 1.548(4) . ?
C2 F4 1.355(3) . ?
C3 F5 1.338(3) . ?
C3 F6 1.324(4) . ?
C3 F7 1.328(4) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C5 1.499(4) . ?
C5 C6 1.421(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.356(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.406(5) . ?
C8 C9 1.406(4) . ?
C8 C10 1.413(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.364(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.420(5) . ?
C12 C13 1.489(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 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
N1 Ni1 N1 180.00(16) . 2_676 ?
N1 Ni1 C1A 89.78(12) . 2_676 ?
N1 Ni1 C1A 90.22(12) . . ?
N1 Ni1 C1A 89.78(12) 2_676 . ?
N1 Ni1 C1A 90.22(12) 2_676 2_676 ?
N1 Ni1 C1B 88.2(4) 2_676 . ?
N1 Ni1 C1B 91.8(4) . . ?
N1 Ni1 C1B 88.2(4) . 2_676 ?
N1 Ni1 C1B 91.8(4) 2_676 2_676 ?
C1A Ni1 C1A 180.0 . 2_676 ?
C1A Ni1 C1B 7.7(5) 2_676 2_676 ?
C1A Ni1 C1B 172.3(5) . 2_676 ?
C1B Ni1 C1B 180.0(11) 2_676 . ?
C5 N1 Ni1 126.06(19) . . ?
C5 N1 C9 119.3(2) . . ?
C9 N1 Ni1 114.65(19) . . ?
F1 C1A Ni1 109.3(4) . . ?
F1 C1A C2 105.6(3) . . ?
F2 C1A Ni1 112.7(3) . . ?
F2 C1A F1 103.8(2) . . ?
F2 C1A C2 104.8(5) . . ?
C2 C1A Ni1 119.4(2) . . ?
F1 C1B Ni1 85.1(12) . . ?
F2 C1B Ni1 93.7(13) . . ?
F2 C1B F1 95.1(13) . . ?
C2 C1B Ni1 113.8(11) . . ?
C2 C1B F1 115.2(12) . . ?
C2 C1B F2 140(2) . . ?
C12 N2 C9 117.9(3) . . ?
C1A C2 C3 117.4(3) . . ?
C1B C2 F3 124.1(12) . . ?
C1B C2 C3 105.8(11) . . ?
C1B C2 F4 107.1(9) . . ?
F3 C2 C1A 111.1(3) . . ?
F3 C2 C3 105.0(2) . . ?
F3 C2 F4 108.3(2) . . ?
F4 C2 C1A 109.4(2) . . ?
F4 C2 C3 105.2(2) . . ?
F5 C3 C2 110.0(2) . . ?
F6 C3 C2 111.9(2) . . ?
F6 C3 F5 107.4(2) . . ?
F6 C3 F7 107.2(3) . . ?
F7 C3 C2 113.0(2) . . ?
F7 C3 F5 107.1(2) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
N1 C5 C4 119.0(3) . . ?
N1 C5 C6 121.6(3) . . ?
C6 C5 C4 119.4(3) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.1(3) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.6(3) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 C9 118.4(3) . . ?
C7 C8 C10 125.0(3) . . ?
C9 C8 C10 116.6(3) . . ?
N1 C9 C8 121.0(3) . . ?
N2 C9 N1 114.7(2) . . ?
N2 C9 C8 124.3(3) . . ?
C8 C10 H10 120.3 . . ?
C11 C10 C8 119.5(3) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C12 119.6(3) . . ?
C12 C11 H11 120.2 . . ?
N2 C12 C11 122.2(3) . . ?
N2 C12 C13 117.1(3) . . ?
C11 C12 C13 120.8(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 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
Ni1 N1 C5 C4 -1.2(4) . . . . ?
Ni1 N1 C5 C6 179.7(2) . . . . ?
Ni1 N1 C9 N2 0.4(3) . . . . ?
Ni1 N1 C9 C8 -179.6(2) . . . . ?
Ni1 C1A C2 F3 61.8(3) . . . . ?
Ni1 C1A C2 C3 -177.4(2) . . . . ?
Ni1 C1A C2 F4 -57.7(4) . . . . ?
Ni1 C1B C2 F3 55.5(12) . . . . ?
Ni1 C1B C2 C3 176.5(6) . . . . ?
Ni1 C1B C2 F4 -71.7(12) . . . . ?
F1 C1A C2 F3 -61.7(4) . . . . ?
F1 C1A C2 C3 59.2(4) . . . . ?
F1 C1A C2 F4 178.8(3) . . . . ?
F1 C1B C2 F3 -40.5(19) . . . . ?
F1 C1B C2 C3 80.5(15) . . . . ?
F1 C1B C2 F4 -167.7(10) . . . . ?
N1 C5 C6 C7 0.5(5) . . . . ?
C1A C2 C3 F5 -176.1(3) . . . . ?
C1A C2 C3 F6 -56.8(4) . . . . ?
C1A C2 C3 F7 64.3(4) . . . . ?
C1B C2 C3 F5 175.2(10) . . . . ?
C1B C2 C3 F6 -65.5(11) . . . . ?
C1B C2 C3 F7 55.6(10) . . . . ?
F2 C1A C2 F3 -170.9(2) . . . . ?
F2 C1A C2 C3 -50.1(3) . . . . ?
F2 C1A C2 F4 69.6(3) . . . . ?
F2 C1B C2 F3 -175.5(15) . . . . ?
F2 C1B C2 C3 -54(2) . . . . ?
F2 C1B C2 F4 57(2) . . . . ?
F3 C2 C3 F5 -52.1(3) . . . . ?
F3 C2 C3 F6 67.2(3) . . . . ?
F3 C2 C3 F7 -171.7(2) . . . . ?
F4 C2 C3 F5 62.1(3) . . . . ?
F4 C2 C3 F6 -178.7(2) . . . . ?
F4 C2 C3 F7 -57.6(3) . . . . ?
C4 C5 C6 C7 -178.6(3) . . . . ?
C5 N1 C9 N2 -178.1(2) . . . . ?
C5 N1 C9 C8 1.9(4) . . . . ?
C5 C6 C7 C8 1.2(5) . . . . ?
C6 C7 C8 C9 -1.3(4) . . . . ?
C6 C7 C8 C10 178.2(3) . . . . ?
C7 C8 C9 N1 -0.2(4) . . . . ?
C7 C8 C9 N2 179.7(3) . . . . ?
C7 C8 C10 C11 -178.5(3) . . . . ?
C8 C10 C11 C12 -1.4(5) . . . . ?
C9 N1 C5 C4 177.1(3) . . . . ?
C9 N1 C5 C6 -2.1(4) . . . . ?
C9 N2 C12 C11 0.5(4) . . . . ?
C9 N2 C12 C13 -178.6(3) . . . . ?
C9 C8 C10 C11 1.0(4) . . . . ?
C10 C8 C9 N1 -179.8(3) . . . . ?
C10 C8 C9 N2 0.2(4) . . . . ?
C10 C11 C12 N2 0.6(5) . . . . ?
C10 C11 C12 C13 179.7(3) . . . . ?
C12 N2 C9 N1 179.0(3) . . . . ?
C12 N2 C9 C8 -1.0(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 4.023
_oxdiff_exptl_absorpt_empirical_full_min 0.306
####################################################################### 
# 
# 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_jk1210
_database_code_depnum_ccdc_archive 'CCDC 2241823'
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2022-02-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
serhii.vasylevskyi@oist.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H20 F10 N4 Ni O4'
_chemical_formula_sum            'C26 H20 F10 N4 Ni O4'
_chemical_formula_weight         701.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         C27H16N4O8F10Ni1
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'

_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                   8.6514(2)
_cell_length_b                   13.0136(3)
_cell_length_c                   13.6104(4)
_cell_angle_alpha                88.652(2)
_cell_angle_beta                 84.551(2)
_cell_angle_gamma                71.915(2)
_cell_volume                     1450.02(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13124
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.4550
_cell_measurement_theta_min      3.2720
_shelx_estimated_absorpt_T_max   0.920
_shelx_estimated_absorpt_T_min   0.847
_exptl_absorpt_coefficient_mu    1.931
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80377
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
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    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.054
_exptl_crystal_size_min          0.044
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22743
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.952
_diffrn_reflns_theta_min         3.262
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00 139.00   0.50   12.00    --   49.60  77.00 120.00  246
  2  ω    -40.00 139.00   0.50   12.00    --   49.60   0.00  60.00  358
  3  ω    -40.00  77.00   0.50   12.00    --   49.60 -57.00 -90.00  234
  4  ω    -40.00  77.00   0.50   12.00    --   49.60 -57.00  30.00  234
  5  ω    -40.00  77.00   0.50   12.00    --   49.60 -57.00 150.00  234
  6  ω     83.00 200.00   0.50   80.00    --  110.20  30.00  30.00  234
  7  ω     21.00 144.00   0.50   80.00    --  110.20 -77.00 150.00  246
  8  ω     85.00 200.00   0.50   80.00    --  110.20  45.00  60.00  230
  9  ω     21.00 138.00   0.50   80.00    --  110.20 -30.00  60.00  234
 10  ω     21.00 146.00   0.50   80.00    --  110.20 -82.00  30.00  250
 11  ω     21.00 146.00   0.50   80.00    --  110.20 -82.00 120.00  250
 12  ω     83.00 200.00   0.50   80.00    --  110.20  30.00   0.00  234
 13  ω     21.00 146.00   0.50   80.00    --  110.20 -82.00-120.00  250
 14  ω     21.00 146.00   0.50   80.00    --  110.20 -82.00-180.00  250
 15  ω     21.00 139.00   0.50   80.00    --  110.20 -61.00   0.00  236
 16  ω     85.00 200.00   0.50   80.00    --  110.20  45.00  90.00  230
 17  ω     21.00 146.00   0.50   80.00    --  110.20 -82.00 -90.00  250
 18  ω     21.00 108.50   0.50   80.00    --  110.20 -82.00   0.00  175
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0866529000
_diffrn_orient_matrix_UB_12      0.0098888000
_diffrn_orient_matrix_UB_13      0.0914756000
_diffrn_orient_matrix_UB_21      -0.0989124000
_diffrn_orient_matrix_UB_22      -0.0632654000
_diffrn_orient_matrix_UB_23      0.0611823000
_diffrn_orient_matrix_UB_31      0.1345343000
_diffrn_orient_matrix_UB_32      -0.1068127000
_diffrn_orient_matrix_UB_33      -0.0286023000
_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              'Rigaku (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5485
_reflns_number_total             6117
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.435
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         6117
_refine_ls_number_restraints     512
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.236
_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)+(0.0668P)²+1.0414P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1232
_refine_ls_wR_factor_ref         0.1265
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F5B-F4B \\sim F4A-F3A \\sim F4A-F5A \\sim F3A-F5A
 with sigma of 0.04
 C23-F5B \\sim C23-F4A \\sim C23-F3B \\sim C23-F3A \\sim C23-F5A \\sim C23-F4B
\\sim C23-C22A \\sim C23-C22B
 with sigma of 0.02
 C22B-F1B \\sim C22B-F2B \\sim C22B-C23
 with sigma of 0.02
 C26-F10A \\sim C26-F8B \\sim C26-F9A \\sim C26-F9B \\sim C26-F8A \\sim
C26-C25B \\sim C26-F10B \\sim C26-
 C25A
 with sigma of 0.02
 C21-C22A \\sim C21-O4
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim O3 \\sim F6A \\sim F7A \\sim F8A \\sim F9A \\sim F10A \\sim C24 \\sim
C25A \\sim C26: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
F1A \\sim F1B \\sim F2A \\sim F2B \\sim O2 \\sim F3A \\sim F3B \\sim F5A \\sim
F5B \\sim C21 \\sim C22A \\sim C22B \\sim C23: within 2A with sigma of 0.001
and sigma for terminal atoms of 0.004 within 2A
4. Rigid body (RIGU) restrains
 O1, O3, F6A, F6B, F7A, F7B, F8A, F8B, F9A, F9B, F10A, F10B, C24, C25A, C25B,
 C26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F1A, F1B, F2A, F2B, O2, F3A, F3B, F5A, F5B, C21, C22A, C22B, C23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=Sof(F4B)=Sof(F5B)=Sof(F6B)=Sof(F7B)=Sof(F8B)=
 Sof(F9B)=Sof(F10B)=Sof(C22B)=Sof(C25B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=Sof(F5A)=Sof(F6A)=Sof(F7A)=Sof(F8A)=
 Sof(F9A)=Sof(F10A)=Sof(C22A)=Sof(C25A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C13(H13), C14(H14), C17(H17), C18(H18)
6.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C20(H20A,H20B,H20C)
;
_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 0.30622(4) 0.27768(3) 0.73948(2) 0.02476(11) Uani 1 1 d . . . . .
F1A F 0.94853(18) 0.11664(13) 0.70596(13) 0.0453(4) Uani 0.9071(17) 1 d . U P A
1
F1B F 0.9385(18) 0.0700(13) 0.7694(12) 0.0453(10) Uani 0.0929(17) 1 d D U P A 2
O1 O 0.31015(19) 0.42285(12) 0.78086(11) 0.0321(3) Uani 1 1 d . U . . .
N1 N 0.2967(2) 0.11396(14) 0.75329(13) 0.0294(4) Uani 1 1 d . . . . .
C1 C 0.3035(3) 0.0222(2) 0.6000(2) 0.0438(6) Uani 1 1 d . . . . .
H1A H 0.197919 0.066395 0.579217 0.066 Uiso 1 1 calc R U . . .
H1B H 0.327086 -0.052344 0.576962 0.066 Uiso 1 1 calc R U . . .
H1C H 0.389386 0.051471 0.571690 0.066 Uiso 1 1 calc R U . . .
F2A F 0.80964(19) 0.13423(13) 0.57866(11) 0.0439(4) Uani 0.9071(17) 1 d . U P A
1
F2B F 0.8831(18) 0.1533(12) 0.6383(12) 0.0435(11) Uani 0.0929(17) 1 d D U P A 2
O2 O 0.54317(18) 0.21608(12) 0.69237(11) 0.0328(3) Uani 1 1 d . U . . .
N2 N 0.3051(2) 0.21280(14) 0.88405(13) 0.0290(4) Uani 1 1 d . . . . .
C2 C 0.2975(3) 0.02385(18) 0.71025(18) 0.0356(5) Uani 1 1 d . . . . .
F3A F 0.9608(2) -0.07001(17) 0.60614(14) 0.0495(5) Uani 0.9071(17) 1 d D U P A
1
F3B F 0.984(2) -0.0857(19) 0.6359(16) 0.0492(15) Uani 0.0929(17) 1 d D U P A 2
O3 O 0.3622(2) 0.50939(14) 0.64263(12) 0.0398(4) Uani 1 1 d . U . . .
N3 N 0.0423(2) 0.33480(14) 0.73211(13) 0.0283(3) Uani 1 1 d . . . . .
C3 C 0.2924(3) -0.06772(19) 0.7678(2) 0.0457(6) Uani 1 1 d . . . . .
H3 H 0.291682 -0.131804 0.736078 0.055 Uiso 1 1 calc R U . . .
F4A F 0.7062(2) -0.03983(17) 0.64807(19) 0.0589(5) Uani 0.9071(17) 1 d D . P A
1
F4B F 0.718(3) 0.0207(19) 0.6024(14) 0.081(8) Uani 0.0929(17) 1 d D . P A 2
O4 O 0.6691(2) 0.15963(15) 0.83023(13) 0.0442(4) Uani 1 1 d D . . . .
N4 N 0.2211(2) 0.31611(14) 0.59804(12) 0.0290(3) Uani 1 1 d . . . . .
C4 C 0.2885(3) -0.0646(2) 0.8678(2) 0.0482(6) Uani 1 1 d . . . . .
H4 H 0.284590 -0.126042 0.905752 0.058 Uiso 1 1 calc R U . . .
F5A F 0.8750(2) -0.06321(14) 0.75965(13) 0.0566(4) Uani 0.9071(17) 1 d D U P A
1
F5B F 0.734(2) -0.0532(13) 0.7384(12) 0.0500(15) Uani 0.0929(17) 1 d D U P A 2
C5 C 0.2904(3) 0.03115(19) 0.91526(19) 0.0389(5) Uani 1 1 d . . . . .
F6A F 0.3799(2) 0.57101(15) 0.88496(15) 0.0530(4) Uani 0.9071(17) 1 d . U P A 1
F6B F 0.393(2) 0.6095(11) 0.8303(12) 0.035(2) Uani 0.0929(17) 1 d . . P A 2
C6 C 0.2959(2) 0.11704(17) 0.85307(16) 0.0308(4) Uani 1 1 d . . . . .
F7A F 0.3721(3) 0.67171(16) 0.75721(17) 0.0731(7) Uani 0.9071(17) 1 d . U P A 1
F7B F 0.2668(18) 0.6891(10) 0.7086(10) 0.033(2) Uani 0.0929(17) 1 d . . P A 2
C7 C 0.2921(3) 0.0485(2) 1.0172(2) 0.0471(6) Uani 1 1 d . . . . .
H7 H 0.285446 -0.005985 1.063573 0.057 Uiso 1 1 calc R U . . .
F8A F 0.1121(3) 0.7464(2) 0.8854(2) 0.0559(6) Uani 0.9071(17) 1 d D U P A 1
F8B F 0.055(4) 0.748(2) 0.884(3) 0.074(5) Uani 0.0929(17) 1 d D . P A 2
C8 C 0.3034(3) 0.1444(2) 1.04807(18) 0.0442(6) Uani 1 1 d . . . . .
H8 H 0.305216 0.156296 1.116488 0.053 Uiso 1 1 calc R U . . .
F9A F 0.0437(4) 0.6907(3) 0.75500(19) 0.1074(12) Uani 0.9071(17) 1 d D U P A 1
F9B F 0.0089(16) 0.6253(13) 0.7858(12) 0.043(3) Uani 0.0929(17) 1 d D . P A 2
C9 C 0.3126(3) 0.22725(19) 0.97945(16) 0.0351(5) Uani 1 1 d . . . . .
F10A F 0.0583(3) 0.5961(2) 0.8880(2) 0.0726(7) Uani 0.9071(17) 1 d D U P A 1
F10B F 0.125(2) 0.5753(17) 0.9038(15) 0.056(4) Uani 0.0929(17) 1 d D . P A 2
C10 C 0.3347(3) 0.3303(2) 1.01091(18) 0.0444(6) Uani 1 1 d . . . . .
H10A H 0.450062 0.325946 0.998613 0.067 Uiso 1 1 calc R U . . .
H10B H 0.300179 0.342386 1.081497 0.067 Uiso 1 1 calc R U . . .
H10C H 0.268485 0.390403 0.973303 0.067 Uiso 1 1 calc R U . . .
C11 C 0.4354(3) 0.2952(2) 0.46517(18) 0.0435(5) Uani 1 1 d . . . . .
H11A H 0.459086 0.362481 0.447207 0.065 Uiso 1 1 calc R U . . .
H11B H 0.459372 0.247802 0.407096 0.065 Uiso 1 1 calc R U . . .
H11C H 0.503383 0.258803 0.517143 0.065 Uiso 1 1 calc R U . . .
C12 C 0.2594(3) 0.32025(18) 0.50185(16) 0.0354(5) Uani 1 1 d . . . . .
C13 C 0.1336(3) 0.3492(2) 0.43595(17) 0.0435(6) Uani 1 1 d . . . . .
H13 H 0.162593 0.351179 0.366990 0.052 Uiso 1 1 calc R U . . .
C14 C -0.0265(3) 0.3738(2) 0.47010(18) 0.0437(6) Uani 1 1 d . . . . .
H14 H -0.108714 0.392361 0.425437 0.052 Uiso 1 1 calc R U . . .
C15 C -0.0693(3) 0.37150(18) 0.57267(17) 0.0352(5) Uani 1 1 d . . . . .
C16 C 0.0603(3) 0.34199(16) 0.63232(15) 0.0292(4) Uani 1 1 d . . . . .
C17 C -0.2286(3) 0.3949(2) 0.6215(2) 0.0413(5) Uani 1 1 d . . . . .
H17 H -0.321568 0.414974 0.584981 0.050 Uiso 1 1 calc R U . . .
C18 C -0.2460(3) 0.38822(19) 0.72142(19) 0.0399(5) Uani 1 1 d . . . . .
H18 H -0.352312 0.404430 0.754899 0.048 Uiso 1 1 calc R U . . .
C19 C -0.1077(3) 0.35733(18) 0.77661(17) 0.0344(4) Uani 1 1 d . . . . .
C20 C -0.1274(3) 0.3462(2) 0.88591(19) 0.0450(6) Uani 1 1 d . . . . .
H20A H -0.147065 0.277301 0.902315 0.067 Uiso 1 1 calc R U . . .
H20B H -0.220240 0.405901 0.913623 0.067 Uiso 1 1 calc R U . . .
H20C H -0.027795 0.347988 0.913665 0.067 Uiso 1 1 calc R U . . .
C21 C 0.6592(3) 0.16623(18) 0.74064(17) 0.0339(3) Uani 1 1 d D U . . .
C22A C 0.8131(3) 0.1022(2) 0.6734(2) 0.0362(3) Uani 0.9071(17) 1 d D U P A 1
C22B C 0.822(3) 0.0879(12) 0.7007(14) 0.0377(4) Uani 0.0929(17) 1 d D U P A 2
C23 C 0.8379(3) -0.01822(19) 0.67218(18) 0.0400(4) Uani 1 1 d D U . . .
C24 C 0.3288(2) 0.50046(17) 0.73094(16) 0.0306(4) Uani 1 1 d . U . . .
C25A C 0.3041(4) 0.6005(2) 0.8004(2) 0.0369(5) Uani 0.9071(17) 1 d D U P A 1
C25B C 0.267(3) 0.615(2) 0.769(2) 0.0383(16) Uani 0.0929(17) 1 d D . P A 2
C26 C 0.1270(3) 0.6572(2) 0.8325(2) 0.0500(5) Uani 1 1 d D 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 O1 1.9953(15) . ?
Ni1 N1 2.1607(17) . ?
Ni1 O2 2.0025(15) . ?
Ni1 N2 2.1231(17) . ?
Ni1 N3 2.1820(17) . ?
Ni1 N4 2.1197(17) . ?
F1A C22A 1.358(3) . ?
F1B C22B 1.404(14) . ?
O1 C24 1.247(3) . ?
N1 C2 1.321(3) . ?
N1 C6 1.359(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.497(4) . ?
F2A C22A 1.345(3) . ?
F2B C22B 1.374(14) . ?
O2 C21 1.249(3) . ?
N2 C6 1.353(3) . ?
N2 C9 1.327(3) . ?
C2 C3 1.420(3) . ?
F3A C23 1.340(3) . ?
F3B C23 1.353(13) . ?
O3 C24 1.221(3) . ?
N3 C16 1.357(3) . ?
N3 C19 1.327(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.359(4) . ?
F4A C23 1.326(3) . ?
F4B C23 1.437(13) . ?
O4 C21 1.230(3) . ?
N4 C12 1.324(3) . ?
N4 C16 1.363(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.422(4) . ?
F5A C23 1.337(3) . ?
F5B C23 1.379(11) . ?
C5 C6 1.396(3) . ?
C5 C7 1.413(4) . ?
F6A C25A 1.368(4) . ?
F6B C25B 1.42(3) . ?
F7A C25A 1.341(3) . ?
F7B C25B 1.26(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.360(4) . ?
F8A C26 1.345(3) . ?
F8B C26 1.332(14) . ?
C8 H8 0.9500 . ?
C8 C9 1.426(3) . ?
F9A C26 1.323(3) . ?
F9B C26 1.421(12) . ?
C9 C10 1.490(3) . ?
F10A C26 1.318(4) . ?
F10B C26 1.428(13) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.493(3) . ?
C12 C13 1.430(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.359(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.412(3) . ?
C15 C16 1.399(3) . ?
C15 C17 1.417(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.357(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.420(3) . ?
C19 C20 1.490(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22A 1.556(3) . ?
C21 C22B 1.52(2) . ?
C22A C23 1.515(4) . ?
C22B C23 1.405(14) . ?
C24 C25A 1.575(3) . ?
C24 C25B 1.51(3) . ?
C25A C26 1.506(4) . ?
C25B C26 1.383(14) . ?

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 N1 158.69(7) . . ?
O1 Ni1 O2 97.82(6) . . ?
O1 Ni1 N2 95.69(7) . . ?
O1 Ni1 N3 92.34(6) . . ?
O1 Ni1 N4 99.74(6) . . ?
N1 Ni1 N3 89.46(6) . . ?
O2 Ni1 N1 87.97(6) . . ?
O2 Ni1 N2 100.58(6) . . ?
O2 Ni1 N3 158.31(7) . . ?
O2 Ni1 N4 96.44(7) . . ?
N2 Ni1 N1 63.04(7) . . ?
N2 Ni1 N3 97.40(7) . . ?
N4 Ni1 N1 99.96(7) . . ?
N4 Ni1 N2 155.20(7) . . ?
N4 Ni1 N3 62.84(7) . . ?
C24 O1 Ni1 130.79(14) . . ?
C2 N1 Ni1 148.83(16) . . ?
C2 N1 C6 119.24(19) . . ?
C6 N1 Ni1 91.86(13) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C21 O2 Ni1 128.51(14) . . ?
C6 N2 Ni1 93.68(13) . . ?
C9 N2 Ni1 147.34(16) . . ?
C9 N2 C6 118.96(19) . . ?
N1 C2 C1 117.8(2) . . ?
N1 C2 C3 120.4(2) . . ?
C3 C2 C1 121.8(2) . . ?
C16 N3 Ni1 91.72(12) . . ?
C19 N3 Ni1 149.88(15) . . ?
C19 N3 C16 118.27(18) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
C12 N4 Ni1 147.09(16) . . ?
C12 N4 C16 118.61(19) . . ?
C16 N4 Ni1 94.24(12) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.7(2) . . ?
C5 C4 H4 120.1 . . ?
C6 C5 C4 115.8(2) . . ?
C6 C5 C7 116.3(2) . . ?
C7 C5 C4 127.8(2) . . ?
N1 C6 C5 124.2(2) . . ?
N2 C6 N1 111.39(18) . . ?
N2 C6 C5 124.4(2) . . ?
C5 C7 H7 120.4 . . ?
C8 C7 C5 119.1(2) . . ?
C8 C7 H7 120.4 . . ?
C7 C8 H8 119.4 . . ?
C7 C8 C9 121.1(2) . . ?
C9 C8 H8 119.4 . . ?
N2 C9 C8 120.0(2) . . ?
N2 C9 C10 118.0(2) . . ?
C8 C9 C10 122.0(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
N4 C12 C11 118.3(2) . . ?
N4 C12 C13 120.1(2) . . ?
C13 C12 C11 121.6(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(2) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.4 . . ?
C13 C14 C15 119.3(2) . . ?
C15 C14 H14 120.4 . . ?
C14 C15 C17 127.3(2) . . ?
C16 C15 C14 116.1(2) . . ?
C16 C15 C17 116.6(2) . . ?
N3 C16 N4 111.11(17) . . ?
N3 C16 C15 124.3(2) . . ?
N4 C16 C15 124.6(2) . . ?
C15 C17 H17 120.6 . . ?
C18 C17 C15 118.9(2) . . ?
C18 C17 H17 120.6 . . ?
C17 C18 H18 119.5 . . ?
C17 C18 C19 121.0(2) . . ?
C19 C18 H18 119.5 . . ?
N3 C19 C18 121.0(2) . . ?
N3 C19 C20 118.3(2) . . ?
C18 C19 C20 120.7(2) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O2 C21 C22A 112.5(2) . . ?
O2 C21 C22B 127.1(7) . . ?
O4 C21 O2 130.6(2) . . ?
O4 C21 C22A 116.8(2) . . ?
O4 C21 C22B 102.0(7) . . ?
F1A C22A C21 109.7(2) . . ?
F1A C22A C23 107.4(2) . . ?
F2A C22A F1A 106.7(2) . . ?
F2A C22A C21 113.4(2) . . ?
F2A C22A C23 106.4(2) . . ?
C23 C22A C21 112.9(2) . . ?
F1B C22B C21 111.6(14) . . ?
F1B C22B C23 101.6(13) . . ?
F2B C22B F1B 97.1(16) . . ?
F2B C22B C21 101.5(12) . . ?
F2B C22B C23 120.2(16) . . ?
C23 C22B C21 122.2(14) . . ?
F3A C23 C22A 111.7(2) . . ?
F3B C23 F4B 116.1(13) . . ?
F3B C23 F5B 121.6(13) . . ?
F3B C23 C22B 120.8(16) . . ?
F4A C23 F3A 106.6(2) . . ?
F4A C23 F5A 108.3(2) . . ?
F4A C23 C22A 111.7(2) . . ?
F5A C23 F3A 106.5(2) . . ?
F5A C23 C22A 111.8(2) . . ?
F5B C23 F4B 94.1(13) . . ?
F5B C23 C22B 106.1(11) . . ?
C22B C23 F4B 91.2(12) . . ?
O1 C24 C25A 109.84(19) . . ?
O1 C24 C25B 122.1(10) . . ?
O3 C24 O1 131.5(2) . . ?
O3 C24 C25A 118.6(2) . . ?
O3 C24 C25B 104.6(11) . . ?
F6A C25A C24 111.8(2) . . ?
F6A C25A C26 106.2(2) . . ?
F7A C25A F6A 104.8(3) . . ?
F7A C25A C24 111.4(2) . . ?
F7A C25A C26 109.4(2) . . ?
C26 C25A C24 112.8(2) . . ?
F6B C25B C24 98.1(17) . . ?
F7B C25B F6B 106(2) . . ?
F7B C25B C24 117.3(17) . . ?
F7B C25B C26 104.6(19) . . ?
C26 C25B F6B 102.7(19) . . ?
C26 C25B C24 125(2) . . ?
F8A C26 C25A 110.3(2) . . ?
F8B C26 F9B 110.0(15) . . ?
F8B C26 F10B 103(2) . . ?
F8B C26 C25B 137(2) . . ?
F9A C26 F8A 106.1(3) . . ?
F9A C26 C25A 110.6(3) . . ?
F9B C26 F10B 87.1(13) . . ?
F10A C26 F8A 107.3(3) . . ?
F10A C26 F9A 109.5(3) . . ?
F10A C26 C25A 112.7(3) . . ?
C25B C26 F9B 102.2(15) . . ?
C25B C26 F10B 106.0(15) . . ?

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 C24 O3 -6.2(4) . . . . ?
Ni1 O1 C24 C25A 174.37(16) . . . . ?
Ni1 O1 C24 C25B 156.3(14) . . . . ?
Ni1 N1 C2 C1 -2.5(4) . . . . ?
Ni1 N1 C2 C3 177.7(2) . . . . ?
Ni1 N1 C6 N2 -1.46(17) . . . . ?
Ni1 N1 C6 C5 180.00(19) . . . . ?
Ni1 O2 C21 O4 -16.6(4) . . . . ?
Ni1 O2 C21 C22A 162.70(15) . . . . ?
Ni1 O2 C21 C22B 156.8(7) . . . . ?
Ni1 N2 C6 N1 1.48(17) . . . . ?
Ni1 N2 C6 C5 -179.98(19) . . . . ?
Ni1 N2 C9 C8 179.6(2) . . . . ?
Ni1 N2 C9 C10 -1.9(4) . . . . ?
Ni1 N3 C16 N4 -2.71(17) . . . . ?
Ni1 N3 C16 C15 176.94(19) . . . . ?
Ni1 N3 C19 C18 -174.2(2) . . . . ?
Ni1 N3 C19 C20 3.9(4) . . . . ?
Ni1 N4 C12 C11 -5.8(4) . . . . ?
Ni1 N4 C12 C13 174.8(2) . . . . ?
Ni1 N4 C16 N3 2.80(17) . . . . ?
Ni1 N4 C16 C15 -176.86(19) . . . . ?
F1A C22A C23 F3A -65.3(3) . . . . ?
F1A C22A C23 F4A 175.4(2) . . . . ?
F1A C22A C23 F5A 53.9(3) . . . . ?
F1B C22B C23 F3B -55.8(19) . . . . ?
F1B C22B C23 F4B -177.4(17) . . . . ?
F1B C22B C23 F5B 88.0(16) . . . . ?
O1 C24 C25A F6A 43.3(3) . . . . ?
O1 C24 C25A F7A 160.2(2) . . . . ?
O1 C24 C25A C26 -76.3(3) . . . . ?
O1 C24 C25B F6B 78.7(14) . . . . ?
O1 C24 C25B F7B -168.4(15) . . . . ?
O1 C24 C25B C26 -33(3) . . . . ?
N1 C2 C3 C4 -0.8(4) . . . . ?
C1 C2 C3 C4 179.4(2) . . . . ?
F2A C22A C23 F3A 48.6(3) . . . . ?
F2A C22A C23 F4A -70.6(3) . . . . ?
F2A C22A C23 F5A 167.8(2) . . . . ?
F2B C22B C23 F3B 50(2) . . . . ?
F2B C22B C23 F4B -72(2) . . . . ?
F2B C22B C23 F5B -166.6(17) . . . . ?
O2 C21 C22A F1A 136.0(2) . . . . ?
O2 C21 C22A F2A 16.8(3) . . . . ?
O2 C21 C22A C23 -104.3(2) . . . . ?
O2 C21 C22B F1B 163.7(9) . . . . ?
O2 C21 C22B F2B 61.2(13) . . . . ?
O2 C21 C22B C23 -76.1(14) . . . . ?
C2 N1 C6 N2 176.31(18) . . . . ?
C2 N1 C6 C5 -2.2(3) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
O3 C24 C25A F6A -136.2(2) . . . . ?
O3 C24 C25A F7A -19.3(4) . . . . ?
O3 C24 C25A C26 104.2(3) . . . . ?
O3 C24 C25B F6B -114.7(13) . . . . ?
O3 C24 C25B F7B -2(2) . . . . ?
O3 C24 C25B C26 133(2) . . . . ?
C3 C4 C5 C6 0.1(4) . . . . ?
C3 C4 C5 C7 -177.9(3) . . . . ?
O4 C21 C22A F1A -44.6(3) . . . . ?
O4 C21 C22A F2A -163.8(2) . . . . ?
O4 C21 C22A C23 75.1(3) . . . . ?
O4 C21 C22B F1B -21.5(12) . . . . ?
O4 C21 C22B F2B -124.0(11) . . . . ?
O4 C21 C22B C23 98.8(12) . . . . ?
N4 C12 C13 C14 0.6(4) . . . . ?
C4 C5 C6 N1 1.1(3) . . . . ?
C4 C5 C6 N2 -177.2(2) . . . . ?
C4 C5 C7 C8 176.2(3) . . . . ?
C5 C7 C8 C9 0.4(4) . . . . ?
F6A C25A C26 F8A 61.8(3) . . . . ?
F6A C25A C26 F9A 178.8(3) . . . . ?
F6A C25A C26 F10A -58.1(3) . . . . ?
F6B C25B C26 F8B 62(4) . . . . ?
F6B C25B C26 F9B -159.0(17) . . . . ?
F6B C25B C26 F10B -68(2) . . . . ?
C6 N1 C2 C1 -178.17(19) . . . . ?
C6 N1 C2 C3 2.0(3) . . . . ?
C6 N2 C9 C8 -2.9(3) . . . . ?
C6 N2 C9 C10 175.7(2) . . . . ?
C6 C5 C7 C8 -1.8(4) . . . . ?
F7A C25A C26 F8A -50.9(4) . . . . ?
F7A C25A C26 F9A 66.2(4) . . . . ?
F7A C25A C26 F10A -170.8(3) . . . . ?
F7B C25B C26 F8B -48(4) . . . . ?
F7B C25B C26 F9B 90(2) . . . . ?
F7B C25B C26 F10B -179(2) . . . . ?
C7 C5 C6 N1 179.4(2) . . . . ?
C7 C5 C6 N2 1.0(3) . . . . ?
C7 C8 C9 N2 2.1(4) . . . . ?
C7 C8 C9 C10 -176.4(2) . . . . ?
C9 N2 C6 N1 -177.18(18) . . . . ?
C9 N2 C6 C5 1.4(3) . . . . ?
C11 C12 C13 C14 -178.8(2) . . . . ?
C12 N4 C16 N3 -179.33(18) . . . . ?
C12 N4 C16 C15 1.0(3) . . . . ?
C12 C13 C14 C15 0.5(4) . . . . ?
C13 C14 C15 C16 -0.7(3) . . . . ?
C13 C14 C15 C17 179.8(2) . . . . ?
C14 C15 C16 N3 -179.6(2) . . . . ?
C14 C15 C16 N4 0.0(3) . . . . ?
C14 C15 C17 C18 179.9(2) . . . . ?
C15 C17 C18 C19 -0.6(4) . . . . ?
C16 N3 C19 C18 0.0(3) . . . . ?
C16 N3 C19 C20 178.1(2) . . . . ?
C16 N4 C12 C11 178.1(2) . . . . ?
C16 N4 C12 C13 -1.3(3) . . . . ?
C16 C15 C17 C18 0.4(3) . . . . ?
C17 C15 C16 N3 0.0(3) . . . . ?
C17 C15 C16 N4 179.6(2) . . . . ?
C17 C18 C19 N3 0.4(4) . . . . ?
C17 C18 C19 C20 -177.7(2) . . . . ?
C19 N3 C16 N4 -179.81(18) . . . . ?
C19 N3 C16 C15 -0.2(3) . . . . ?
C21 C22A C23 F3A 173.6(2) . . . . ?
C21 C22A C23 F4A 54.3(3) . . . . ?
C21 C22A C23 F5A -67.2(3) . . . . ?
C21 C22B C23 F3B 179.3(14) . . . . ?
C21 C22B C23 F4B 57.7(16) . . . . ?
C21 C22B C23 F5B -37.0(16) . . . . ?
C24 C25A C26 F8A -175.4(2) . . . . ?
C24 C25A C26 F9A -58.3(4) . . . . ?
C24 C25A C26 F10A 64.7(3) . . . . ?
C24 C25B C26 F8B 172(3) . . . . ?
C24 C25B C26 F9B -49(3) . . . . ?
C24 C25B C26 F10B 41(3) . . . . ?

_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 1.627
_oxdiff_exptl_absorpt_empirical_full_min 0.648
####################################################################### 
# 
# 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_jk1313
_database_code_depnum_ccdc_archive 'CCDC 2241820'
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2022-02-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
serhii.vasylevskyi@oist.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H13 F18 N3 Ni2, C H2 Cl2'
_chemical_formula_sum            'C19 H15 Cl2 F18 N3 Ni2'
_chemical_formula_weight         815.66
_chemical_melting_point          ?
_chemical_oxdiff_formula         C10H14N4Ni2F6O4
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5628(5)
_cell_length_b                   13.9251(7)
_cell_length_c                   17.4612(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.679(4)
_cell_angle_gamma                90
_cell_volume                     2753.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3611
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.0930
_cell_measurement_theta_min      4.2260
_shelx_estimated_absorpt_T_max   0.794
_shelx_estimated_absorpt_T_min   0.699
_exptl_absorpt_coefficient_mu    4.823
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.52403
_exptl_absorpt_correction_type   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 light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0972
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27772
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.211
_diffrn_reflns_theta_min         4.094
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     24.00 139.00   1.00   50.00    --   49.60  38.00-180.00  115
  2  ω    -40.00  75.00   1.00   50.00    --   49.60 -38.00-150.00  115
  3  ω    -40.00  77.00   1.00   50.00    --   49.60 -57.00 -60.00  117
  4  ω     21.00 146.00   1.00   50.00    --  110.20 -82.00 -90.00  125
  5  ω     83.00 200.00   1.00   50.00    --  110.20  30.00 150.00  117
  6  ω     21.00 138.00   1.00   50.00    --  110.20 -30.00-150.00  117
  7  ω     21.00 156.00   1.00   50.00    --  110.20 -15.00-180.00  135
  8  ω     21.00 146.00   1.00   50.00    --  110.20 -82.00-150.00  125
  9  ω     82.00 200.00   1.00   50.00    --  110.20  61.00-180.00  118
 10  ω     21.00 139.00   1.00   50.00    --  110.20 -61.00 -90.00  118
 11  ω     21.00 144.00   1.00   50.00    --  110.20 -77.00  30.00  123
 12  ω     24.00 139.00   1.00   50.00    --   49.60  38.00  60.00  115
 13  ω     22.00 103.00   1.00   50.00    --   49.60  57.00 -60.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1325817000
_diffrn_orient_matrix_UB_12      0.0053824000
_diffrn_orient_matrix_UB_13      0.0015400000
_diffrn_orient_matrix_UB_21      0.0294785000
_diffrn_orient_matrix_UB_22      -0.0051488000
_diffrn_orient_matrix_UB_23      0.0899739000
_diffrn_orient_matrix_UB_31      0.0078231000
_diffrn_orient_matrix_UB_32      0.1103960000
_diffrn_orient_matrix_UB_33      0.0042015000
_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              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3801
_reflns_number_total             5833
_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    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.441
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.165
_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     400
_refine_ls_number_reflns         5833
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0832
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1497P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2121
_refine_ls_wR_factor_ref         0.2411
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C14(H14), C13(H13)
2.c Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C7(H7A,H7B,H7C), C16(H16A,H16B,H16C)
;
_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 0.56833(9) 0.73802(8) 0.43775(6) 0.0301(3) Uani 1 1 d . . . . .
Ni2 Ni 0.49554(9) 0.69613(8) 0.28641(6) 0.0296(3) Uani 1 1 d . . . . .
Cl2 Cl 0.9718(2) 0.6272(3) 0.32293(13) 0.0868(9) Uani 1 1 d . . . . .
F1 F 0.4763(3) 0.8105(3) 0.3429(2) 0.0325(8) Uani 1 1 d . . . . .
F2 F 0.4573(3) 0.6389(3) 0.3778(2) 0.0347(8) Uani 1 1 d . . . . .
F3 F 0.6500(3) 0.7009(3) 0.3512(2) 0.0335(8) Uani 1 1 d . . . . .
F4 F 0.2899(3) 0.5987(3) 0.2445(2) 0.0390(9) Uani 1 1 d . . . . .
F8 F 0.2442(3) 0.7490(3) 0.3337(2) 0.0406(9) Uani 1 1 d . . . . .
F5 F 0.3134(3) 0.6970(3) 0.1530(2) 0.0390(9) Uani 1 1 d . . . . .
F9 F 0.4598(3) 0.8449(3) 0.1846(2) 0.0386(9) Uani 1 1 d . . . . .
F7 F 0.2660(3) 0.8486(3) 0.2424(2) 0.0406(9) Uani 1 1 d . . . . .
F12 F 0.7497(3) 0.7590(3) 0.2338(2) 0.0399(9) Uani 1 1 d . . . . .
F14 F 0.6489(3) 0.5840(3) 0.2274(2) 0.0404(9) Uani 1 1 d . . . . .
F6 F 0.1349(3) 0.7380(3) 0.2183(2) 0.0458(10) Uani 1 1 d . . . . .
F13 F 0.6712(3) 0.8784(3) 0.2851(2) 0.0405(9) Uani 1 1 d . . . . .
F10 F 0.5367(4) 0.7241(3) 0.1348(2) 0.0424(9) Uani 1 1 d . . . . .
F17 F 0.6207(3) 0.4979(3) 0.3623(2) 0.0423(9) Uani 1 1 d . . . . .
F15 F 0.4675(3) 0.5503(3) 0.1727(2) 0.0435(9) Uani 1 1 d . . . . .
F11 F 0.6713(4) 0.8777(3) 0.1622(2) 0.0464(10) Uani 1 1 d . . . . .
F16 F 0.4393(3) 0.4635(3) 0.3109(2) 0.0458(10) Uani 1 1 d . . . . .
F18 F 0.5800(4) 0.4120(3) 0.2585(3) 0.0508(11) Uani 1 1 d . . . . .
N3 N 0.6543(5) 0.6397(4) 0.5135(3) 0.0375(12) Uani 1 1 d . . . . .
N2 N 0.6606(5) 0.8585(4) 0.4917(3) 0.0350(12) Uani 1 1 d . . . . .
N1 N 0.4893(5) 0.8085(4) 0.5205(3) 0.0370(12) Uani 1 1 d . . . . .
C4 C 0.2437(6) 0.7574(5) 0.2576(4) 0.0356(14) Uani 1 1 d . . . . .
C2 C 0.5391(6) 0.7743(5) 0.2027(4) 0.0339(14) Uani 1 1 d . . . . .
C12 C 0.5774(7) 0.8760(5) 0.5351(4) 0.0391(15) Uani 1 1 d . . . . .
C17 C 0.6987(6) 0.5770(5) 0.5479(4) 0.0403(16) Uani 1 1 d . . . . .
C18 C 0.7589(6) 0.4955(5) 0.5904(4) 0.0437(16) Uani 1 1 d . . . . .
H18A H 0.810492 0.465391 0.559174 0.066 Uiso 1 1 calc R U . . .
H18B H 0.700322 0.448691 0.600247 0.066 Uiso 1 1 calc R U . . .
H18C H 0.806305 0.517489 0.640260 0.066 Uiso 1 1 calc R U . . .
C6 C 0.5438(6) 0.4869(5) 0.2953(4) 0.0385(15) Uani 1 1 d . . . . .
C3 C 0.3297(6) 0.6864(5) 0.2311(4) 0.0349(14) Uani 1 1 d . . . . .
C1 C 0.5380(6) 0.5745(5) 0.2413(4) 0.0384(15) Uani 1 1 d . . . . .
C5 C 0.6599(6) 0.8217(5) 0.2233(4) 0.0380(15) Uani 1 1 d . . . . .
C15 C 0.7508(7) 0.9195(5) 0.4991(4) 0.0438(17) Uani 1 1 d . . . . .
C8 C 0.4003(7) 0.8127(6) 0.5576(4) 0.0472(18) Uani 1 1 d . . . . .
C9 C 0.3991(7) 0.8890(6) 0.6135(4) 0.0496(19) Uani 1 1 d . . . . .
H9 H 0.337183 0.891125 0.641930 0.060 Uiso 1 1 calc R U . . .
C10 C 0.4839(8) 0.9574(6) 0.6265(4) 0.051(2) Uani 1 1 d . . . . .
H10 H 0.480711 1.007619 0.662909 0.061 Uiso 1 1 calc R U . . .
C11 C 0.5774(7) 0.9534(6) 0.5853(4) 0.0471(18) Uani 1 1 d . . . . .
C14 C 0.7577(8) 1.0005(6) 0.5476(5) 0.056(2) Uani 1 1 d . . . . .
H14 H 0.821416 1.044308 0.550559 0.067 Uiso 1 1 calc R U . . .
C7 C 0.3072(8) 0.7396(6) 0.5404(5) 0.053(2) Uani 1 1 d . . . . .
H7A H 0.297864 0.719064 0.485827 0.079 Uiso 1 1 calc R U . . .
H7B H 0.232641 0.766682 0.548979 0.079 Uiso 1 1 calc R U . . .
H7C H 0.329013 0.684236 0.574976 0.079 Uiso 1 1 calc R U . . .
C13 C 0.6730(8) 1.0168(5) 0.5908(4) 0.051(2) Uani 1 1 d . . . . .
H13 H 0.679033 1.070986 0.624410 0.061 Uiso 1 1 calc R U . . .
C16 C 0.8466(7) 0.8986(6) 0.4543(5) 0.0534(19) Uani 1 1 d . . . . .
H16A H 0.831721 0.836219 0.428268 0.080 Uiso 1 1 calc R U . . .
H16B H 0.923311 0.897301 0.490538 0.080 Uiso 1 1 calc R U . . .
H16C H 0.846962 0.948860 0.415051 0.080 Uiso 1 1 calc R U . . .
C19 C 0.8972(7) 0.5988(6) 0.3972(5) 0.0528(19) Uani 1 1 d . . . . .
H19A H 0.885489 0.528433 0.398241 0.063 Uiso 1 1 calc R U . . .
H19B H 0.818394 0.629552 0.385959 0.063 Uiso 1 1 calc R U . . .
Cl1 Cl 0.97495(19) 0.63709(17) 0.48922(12) 0.0597(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 Ni2 2.6705(14) . ?
Ni1 F1 2.045(4) . ?
Ni1 F2 2.026(4) . ?
Ni1 F3 2.006(4) . ?
Ni1 N3 2.020(5) . ?
Ni1 N2 2.106(6) . ?
Ni1 N1 2.102(5) . ?
Ni2 F1 1.910(4) . ?
Ni2 F2 1.913(4) . ?
Ni2 F3 1.912(4) . ?
Ni2 C2 1.968(6) . ?
Ni2 C3 1.969(7) . ?
Ni2 C1 1.972(7) . ?
Cl2 C19 1.742(8) . ?
F4 C3 1.343(8) . ?
F8 C4 1.332(8) . ?
F5 C3 1.346(7) . ?
F9 C2 1.338(8) . ?
F7 C4 1.334(8) . ?
F12 C5 1.341(8) . ?
F14 C1 1.359(7) . ?
F6 C4 1.333(7) . ?
F13 C5 1.321(8) . ?
F10 C2 1.372(7) . ?
F17 C6 1.327(8) . ?
F15 C1 1.348(7) . ?
F11 C5 1.350(7) . ?
F16 C6 1.332(8) . ?
F18 C6 1.337(7) . ?
N3 C17 1.123(9) . ?
N2 C12 1.362(9) . ?
N2 C15 1.331(9) . ?
N1 C12 1.372(10) . ?
N1 C8 1.324(9) . ?
C4 C3 1.539(9) . ?
C2 C5 1.521(9) . ?
C12 C11 1.389(10) . ?
C17 C18 1.453(10) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C6 C1 1.534(10) . ?
C15 C14 1.404(11) . ?
C15 C16 1.508(11) . ?
C8 C9 1.445(11) . ?
C8 C7 1.467(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.353(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.416(11) . ?
C11 C13 1.403(12) . ?
C14 H14 0.9500 . ?
C14 C13 1.370(12) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C13 H13 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 Cl1 1.758(8) . ?

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
F1 Ni1 Ni2 45.44(10) . . ?
F1 Ni1 N2 95.89(18) . . ?
F1 Ni1 N1 95.65(18) . . ?
F2 Ni1 Ni2 45.56(10) . . ?
F2 Ni1 F1 75.29(15) . . ?
F2 Ni1 N2 169.92(19) . . ?
F2 Ni1 N1 110.8(2) . . ?
F3 Ni1 Ni2 45.59(10) . . ?
F3 Ni1 F1 76.37(14) . . ?
F3 Ni1 F2 77.33(14) . . ?
F3 Ni1 N3 94.23(19) . . ?
F3 Ni1 N2 105.65(19) . . ?
F3 Ni1 N1 167.12(19) . . ?
N3 Ni1 Ni2 120.97(17) . . ?
N3 Ni1 F1 166.3(2) . . ?
N3 Ni1 F2 93.1(2) . . ?
N3 Ni1 N2 96.3(2) . . ?
N3 Ni1 N1 95.3(2) . . ?
N2 Ni1 Ni2 130.29(15) . . ?
N1 Ni1 Ni2 133.47(16) . . ?
N1 Ni1 N2 64.6(2) . . ?
F1 Ni2 Ni1 49.71(11) . . ?
F1 Ni2 F2 81.14(15) . . ?
F1 Ni2 F3 81.87(15) . . ?
F1 Ni2 C2 89.8(2) . . ?
F1 Ni2 C3 96.1(2) . . ?
F1 Ni2 C1 170.8(2) . . ?
F2 Ni2 Ni1 49.13(11) . . ?
F2 Ni2 C2 170.7(2) . . ?
F2 Ni2 C3 90.8(2) . . ?
F2 Ni2 C1 95.4(2) . . ?
F3 Ni2 Ni1 48.52(11) . . ?
F3 Ni2 F2 82.38(15) . . ?
F3 Ni2 C2 94.1(2) . . ?
F3 Ni2 C3 173.1(2) . . ?
F3 Ni2 C1 89.3(2) . . ?
C2 Ni2 Ni1 122.5(2) . . ?
C2 Ni2 C3 92.5(3) . . ?
C2 Ni2 C1 93.2(3) . . ?
C3 Ni2 Ni1 125.52(19) . . ?
C3 Ni2 C1 92.4(3) . . ?
C1 Ni2 Ni1 121.9(2) . . ?
Ni2 F1 Ni1 84.85(14) . . ?
Ni2 F2 Ni1 85.30(14) . . ?
Ni2 F3 Ni1 85.89(14) . . ?
C17 N3 Ni1 171.2(6) . . ?
C12 N2 Ni1 92.3(4) . . ?
C15 N2 Ni1 150.2(5) . . ?
C15 N2 C12 117.4(6) . . ?
C12 N1 Ni1 92.2(4) . . ?
C8 N1 Ni1 147.8(6) . . ?
C8 N1 C12 120.0(6) . . ?
F8 C4 F7 108.7(5) . . ?
F8 C4 F6 108.0(5) . . ?
F8 C4 C3 111.8(5) . . ?
F7 C4 C3 112.9(5) . . ?
F6 C4 F7 106.9(5) . . ?
F6 C4 C3 108.4(5) . . ?
F9 C2 Ni2 108.4(4) . . ?
F9 C2 F10 106.1(5) . . ?
F9 C2 C5 106.8(6) . . ?
F10 C2 Ni2 113.4(4) . . ?
F10 C2 C5 106.4(5) . . ?
C5 C2 Ni2 115.1(4) . . ?
N2 C12 N1 110.8(6) . . ?
N2 C12 C11 125.5(7) . . ?
N1 C12 C11 123.7(7) . . ?
N3 C17 C18 177.9(7) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
F17 C6 F16 108.7(6) . . ?
F17 C6 F18 107.1(5) . . ?
F17 C6 C1 112.8(6) . . ?
F16 C6 F18 107.1(5) . . ?
F16 C6 C1 113.1(6) . . ?
F18 C6 C1 107.6(5) . . ?
F4 C3 Ni2 108.2(4) . . ?
F4 C3 F5 107.1(5) . . ?
F4 C3 C4 105.4(5) . . ?
F5 C3 Ni2 114.4(4) . . ?
F5 C3 C4 105.5(5) . . ?
C4 C3 Ni2 115.6(4) . . ?
F14 C1 Ni2 107.9(4) . . ?
F14 C1 C6 105.2(5) . . ?
F15 C1 Ni2 114.5(5) . . ?
F15 C1 F14 106.7(5) . . ?
F15 C1 C6 106.9(6) . . ?
C6 C1 Ni2 114.9(4) . . ?
F12 C5 F11 106.7(5) . . ?
F12 C5 C2 113.4(6) . . ?
F13 C5 F12 109.3(5) . . ?
F13 C5 F11 107.0(5) . . ?
F13 C5 C2 112.8(5) . . ?
F11 C5 C2 107.2(5) . . ?
N2 C15 C14 121.3(7) . . ?
N2 C15 C16 118.1(7) . . ?
C14 C15 C16 120.7(7) . . ?
N1 C8 C9 118.6(8) . . ?
N1 C8 C7 118.7(7) . . ?
C9 C8 C7 122.8(7) . . ?
C8 C9 H9 119.1 . . ?
C10 C9 C8 121.7(7) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(7) . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 116.7(7) . . ?
C12 C11 C13 115.5(7) . . ?
C13 C11 C10 127.8(7) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 C15 120.4(8) . . ?
C13 C14 H14 119.8 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C11 C13 H13 120.0 . . ?
C14 C13 C11 120.0(7) . . ?
C14 C13 H13 120.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Cl2 C19 H19A 109.2 . . ?
Cl2 C19 H19B 109.2 . . ?
Cl2 C19 Cl1 111.9(4) . . ?
H19A C19 H19B 107.9 . . ?
Cl1 C19 H19A 109.2 . . ?
Cl1 C19 H19B 109.2 . . ?

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 N2 C12 N1 1.1(5) . . . . ?
Ni1 N2 C12 C11 -176.4(6) . . . . ?
Ni1 N2 C15 C14 173.5(7) . . . . ?
Ni1 N2 C15 C16 -7.1(13) . . . . ?
Ni1 N1 C12 N2 -1.1(5) . . . . ?
Ni1 N1 C12 C11 176.4(6) . . . . ?
Ni1 N1 C8 C9 -179.3(6) . . . . ?
Ni1 N1 C8 C7 0.8(14) . . . . ?
Ni2 C2 C5 F12 67.1(6) . . . . ?
Ni2 C2 C5 F13 -57.9(7) . . . . ?
Ni2 C2 C5 F11 -175.4(4) . . . . ?
F8 C4 C3 Ni2 -57.4(7) . . . . ?
F8 C4 C3 F4 62.0(7) . . . . ?
F8 C4 C3 F5 175.1(5) . . . . ?
F9 C2 C5 F12 -172.5(5) . . . . ?
F9 C2 C5 F13 62.4(7) . . . . ?
F9 C2 C5 F11 -55.0(6) . . . . ?
F7 C4 C3 Ni2 65.5(6) . . . . ?
F7 C4 C3 F4 -175.1(5) . . . . ?
F7 C4 C3 F5 -61.9(7) . . . . ?
F6 C4 C3 Ni2 -176.3(4) . . . . ?
F6 C4 C3 F4 -56.9(6) . . . . ?
F6 C4 C3 F5 56.3(7) . . . . ?
F10 C2 C5 F12 -59.5(7) . . . . ?
F10 C2 C5 F13 175.5(5) . . . . ?
F10 C2 C5 F11 58.0(7) . . . . ?
F17 C6 C1 Ni2 -58.4(6) . . . . ?
F17 C6 C1 F14 60.1(6) . . . . ?
F17 C6 C1 F15 173.3(5) . . . . ?
F16 C6 C1 Ni2 65.5(7) . . . . ?
F16 C6 C1 F14 -175.9(5) . . . . ?
F16 C6 C1 F15 -62.7(7) . . . . ?
F18 C6 C1 Ni2 -176.4(4) . . . . ?
F18 C6 C1 F14 -57.9(6) . . . . ?
F18 C6 C1 F15 55.4(7) . . . . ?
N2 C12 C11 C10 -178.6(6) . . . . ?
N2 C12 C11 C13 -0.7(10) . . . . ?
N2 C15 C14 C13 2.2(11) . . . . ?
N1 C12 C11 C10 4.2(10) . . . . ?
N1 C12 C11 C13 -177.8(6) . . . . ?
N1 C8 C9 C10 2.4(11) . . . . ?
C12 N2 C15 C14 -2.2(10) . . . . ?
C12 N2 C15 C16 177.2(6) . . . . ?
C12 N1 C8 C9 -0.4(10) . . . . ?
C12 N1 C8 C7 179.8(7) . . . . ?
C12 C11 C13 C14 0.6(10) . . . . ?
C15 N2 C12 N1 178.9(6) . . . . ?
C15 N2 C12 C11 1.5(10) . . . . ?
C15 C14 C13 C11 -1.4(11) . . . . ?
C8 N1 C12 N2 179.5(6) . . . . ?
C8 N1 C12 C11 -3.0(10) . . . . ?
C8 C9 C10 C11 -1.1(11) . . . . ?
C9 C10 C11 C12 -2.0(10) . . . . ?
C9 C10 C11 C13 -179.7(7) . . . . ?
C10 C11 C13 C14 178.3(7) . . . . ?
C7 C8 C9 C10 -177.8(7) . . . . ?
C16 C15 C14 C13 -177.1(7) . . . . ?

_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 1.476
_oxdiff_exptl_absorpt_empirical_full_min 0.707
####################################################################### 
# 
# 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_jk1252
_database_code_depnum_ccdc_archive 'CCDC 2241824'
_audit_update_record             
;
2023-02-14 deposited with the CCDC.	2023-06-05 downloaded from the CCDC.
;
_audit_creation_date             2022-03-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
serhii.vasylevskyi@oist.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H18 F22 N2 Ni2 O5'
_chemical_formula_sum            'C24 H18 F22 N2 Ni2 O5'
_chemical_formula_weight         949.82
_chemical_melting_point          ?
_chemical_oxdiff_formula         C20H12N4O2Ni1F10
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'

_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                   12.2434(3)
_cell_length_b                   13.7951(3)
_cell_length_c                   19.1053(4)
_cell_angle_alpha                99.235(3)
_cell_angle_beta                 93.899(3)
_cell_angle_gamma                94.115(4)
_cell_volume                     3166.45(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25632
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.2160
_cell_measurement_theta_min      3.2640
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.878
_exptl_absorpt_coefficient_mu    3.096
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
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    1.992
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.043
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.022
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0782
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            51998
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         81.035
_diffrn_reflns_theta_min         3.631
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     22.00 139.00   0.50   21.00    --   49.60  57.00 -30.00  234
  2  ω    -40.00  85.00   0.50   21.00    --   49.60 -19.00 150.00  250
  3  ω    -40.00  85.00   0.50   21.00    --   49.60 -82.00-120.00  250
  4  ω     24.00 139.00   0.50   21.00    --   49.60  38.00  90.00  230
  5  ω    -40.00  85.00   0.50   21.00    --   49.60 -82.00 150.00  250
  6  ω     22.00 139.00   0.50   21.00    --   49.60  57.00   0.00  234
  7  ω     14.00 139.00   0.50   21.00    --   49.60  19.00  60.00  250
  8  ω     21.00 146.00   0.50  120.00    --  110.20 -82.00 150.00  250
  9  ω     75.00 200.00   0.50  120.00    --  110.20  82.00 120.00  250
 10  ω     21.00 146.00   0.50  120.00    --  110.20 -82.00  30.00  250
 11  ω     21.00 146.00   0.50  120.00    --  110.20 -82.00-150.00  250
 12  ω     21.00 139.00   0.50  120.00    --  110.20 -61.00-150.00  236
 13  ω     21.00 146.00   0.50  120.00    --  110.20 -82.00 120.00  250
 14  ω     21.00 156.00   0.50  120.00    --  110.20 -15.00-150.00  270
 15  ω     21.00 138.00   0.50  120.00    --  110.20 -30.00-120.00  234
 16  ω     65.00 200.00   0.50  120.00    --  110.20  15.00-120.00  270
 17  ω     21.00 138.00   0.50  120.00    --  110.20 -30.00  90.00  234
 18  ω     21.00 146.00   0.50  120.00    --  110.20 -82.00 -60.00  250
 19  ω     21.00 146.00   0.50  120.00    --  110.20 -82.00 -90.00  250
 20  ω     21.00  83.50   0.50  120.00    --  110.20 -82.00  60.00  125
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1263867000
_diffrn_orient_matrix_UB_12      -0.0034845000
_diffrn_orient_matrix_UB_13      -0.0057748000
_diffrn_orient_matrix_UB_21      -0.0034346000
_diffrn_orient_matrix_UB_22      -0.0545903000
_diffrn_orient_matrix_UB_23      -0.0771711000
_diffrn_orient_matrix_UB_31      -0.0058148000
_diffrn_orient_matrix_UB_32      -0.0994960000
_diffrn_orient_matrix_UB_33      0.0270006000
_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              'Rigaku (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10553
_reflns_number_total             13390
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.823
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     995
_refine_ls_number_reflns         13390
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0694
_refine_ls_restrained_S_all      1.092
_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)+(0.1150P)²+4.8955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1911
_refine_ls_wR_factor_ref         0.2021
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C45(H45A,
 H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C17(H17), C20(H20), C21(H21), C37(H37), C38(H38), C41(H41), C42(H42)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C23(H23A,H23B,H23C), C35(H35A,H35B,H35C), C44(H44A,H44B,
 H44C)
;
_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 0.76698(5) 0.77166(5) 1.08647(3) 0.01794(15) Uani 1 1 d . . . . .
F1 F 0.67748(18) 0.68972(17) 1.00556(12) 0.0232(5) Uani 1 1 d . . . . .
O1 O 0.9085(2) 0.7352(2) 1.04121(14) 0.0233(6) Uani 1 1 d . . . . .
N1 N 0.8540(3) 0.8441(2) 1.18087(16) 0.0197(6) Uani 1 1 d . . . . .
C1 C 0.5254(4) 0.6860(4) 0.8938(2) 0.0309(9) Uani 1 1 d . . . . .
Ni2 Ni 0.68912(5) 0.70172(5) 0.90816(3) 0.02212(16) Uani 1 1 d . . . . .
O2 O 0.8507(2) 0.7133(2) 0.92357(15) 0.0256(6) Uani 1 1 d . . . . .
N2 N 0.7898(2) 0.6860(2) 1.17378(17) 0.0201(6) Uani 1 1 d . . . . .
C2 C 0.6969(4) 0.7218(3) 0.8063(2) 0.0286(9) Uani 1 1 d . . . . .
F3 F 0.8492(3) 1.0370(3) 0.95622(19) 0.0547(8) Uani 1 1 d . . . . .
O3 O 0.6907(2) 0.8452(2) 0.92757(15) 0.0291(6) Uani 1 1 d . . . . .
C3 C 0.6952(3) 0.5577(3) 0.8795(2) 0.0278(8) Uani 1 1 d . . . . .
F4 F 0.7223(3) 1.0745(2) 1.02552(18) 0.0584(9) Uani 1 1 d . . . . .
O4 O 0.7671(2) 0.8931(2) 1.04049(15) 0.0272(6) Uani 1 1 d . . . . .
F5 F 0.6814(3) 1.0297(2) 0.91338(18) 0.0572(9) Uani 1 1 d . . . . .
O5 O 0.6218(2) 0.8070(2) 1.13002(15) 0.0240(6) Uani 1 1 d . . . . .
F6 F 0.4947(2) 0.8136(2) 0.98816(14) 0.0379(6) Uani 1 1 d . . . . .
F7 F 0.3565(2) 0.7451(3) 0.91672(17) 0.0486(8) Uani 1 1 d . . . . .
C7 C 0.8089(4) 0.7613(3) 0.7860(2) 0.0317(9) Uani 1 1 d . . . . .
F8 F 0.4735(2) 0.8460(2) 0.88129(15) 0.0430(7) Uani 1 1 d . . . . .
C8 C 0.4639(4) 0.7762(4) 0.9207(2) 0.0354(10) Uani 1 1 d . . . . .
F9 F 0.4848(2) 0.6529(2) 0.82592(13) 0.0358(6) Uani 1 1 d . . . . .
C9 C 0.7439(5) 1.0125(4) 0.9688(3) 0.0386(11) Uani 1 1 d . . . . .
F10 F 0.4916(2) 0.6159(2) 0.93212(14) 0.0345(6) Uani 1 1 d . . . . .
C10 C 0.7315(3) 0.9045(3) 0.9804(2) 0.0242(8) Uani 1 1 d . . . . .
F11 F 0.6266(2) 0.7889(2) 0.79415(14) 0.0370(6) Uani 1 1 d . . . . .
C11 C 0.7137(4) 0.4980(3) 0.9406(2) 0.0307(9) Uani 1 1 d . . . . .
F12 F 0.6658(2) 0.6393(2) 0.75787(13) 0.0353(6) Uani 1 1 d . . . . .
C12 C 0.9191(3) 0.7215(3) 0.9762(2) 0.0226(7) Uani 1 1 d . . . . .
F13 F 0.7943(3) 0.7828(2) 0.72005(15) 0.0444(7) Uani 1 1 d . . . . .
C13 C 1.0374(4) 0.7116(4) 0.9533(2) 0.0364(10) Uani 1 1 d . . . . .
F14 F 0.8841(2) 0.6969(2) 0.78432(14) 0.0356(6) Uani 1 1 d . . . . .
C14 C 0.7173(4) 0.5141(3) 1.1545(2) 0.0304(9) Uani 1 1 d . . . . .
H14A H 0.670825 0.533435 1.116164 0.046 Uiso 1 1 calc R U . . .
H14B H 0.671998 0.476321 1.182767 0.046 Uiso 1 1 calc R U . . .
H14C H 0.773354 0.473352 1.134024 0.046 Uiso 1 1 calc R U . . .
F15 F 0.8482(2) 0.8444(2) 0.82844(14) 0.0356(6) Uani 1 1 d . . . . .
C15 C 0.7724(3) 0.6049(3) 1.2015(2) 0.0235(8) Uani 1 1 d . . . . .
F16 F 0.6068(2) 0.5091(2) 0.83956(14) 0.0361(6) Uani 1 1 d . . . . .
C16 C 0.8053(3) 0.6021(3) 1.2741(2) 0.0261(8) Uani 1 1 d . . . . .
H16 H 0.791579 0.542902 1.292667 0.031 Uiso 1 1 calc R U . . .
F17 F 0.7831(2) 0.54311(19) 0.84031(13) 0.0328(5) Uani 1 1 d . . . . .
C17 C 0.8569(3) 0.6847(3) 1.3176(2) 0.0247(8) Uani 1 1 d . . . . .
H17 H 0.878825 0.682856 1.366048 0.030 Uiso 1 1 calc R U . . .
F18 F 0.7283(3) 0.4048(2) 0.91234(16) 0.0424(7) Uani 1 1 d . . . . .
C18 C 0.8764(3) 0.7722(3) 1.2887(2) 0.0216(7) Uani 1 1 d . . . . .
F19 F 0.8034(2) 0.53258(19) 0.98374(14) 0.0337(6) Uani 1 1 d . . . . .
C19 C 0.8404(3) 0.7674(3) 1.2168(2) 0.0198(7) Uani 1 1 d . . . . .
F20 F 0.6279(2) 0.4941(2) 0.97982(14) 0.0371(6) Uani 1 1 d . . . . .
C20 C 0.9288(3) 0.8636(3) 1.3242(2) 0.0261(8) Uani 1 1 d . . . . .
H20 H 0.954825 0.871219 1.372950 0.031 Uiso 1 1 calc R U . . .
F21 F 1.0635(2) 0.7783(3) 0.91162(17) 0.0536(9) Uani 1 1 d . . . . .
C21 C 0.9416(3) 0.9403(3) 1.2877(2) 0.0269(8) Uani 1 1 d . . . . .
H21 H 0.975937 1.001906 1.311329 0.032 Uiso 1 1 calc R U . . .
F22 F 1.0456(3) 0.6244(3) 0.9143(2) 0.0627(10) Uani 1 1 d . . . . .
C22 C 0.9037(3) 0.9287(3) 1.2145(2) 0.0236(8) Uani 1 1 d . . . . .
F23 F 1.1131(2) 0.7261(3) 1.00723(15) 0.0452(8) Uani 1 1 d . . . . .
C23 C 0.9190(4) 1.0115(3) 1.1733(2) 0.0307(9) Uani 1 1 d . . . . .
H23A H 0.933575 0.985035 1.124402 0.046 Uiso 1 1 calc R U . . .
H23B H 0.981138 1.057158 1.195758 0.046 Uiso 1 1 calc R U . . .
H23C H 0.852151 1.046578 1.172696 0.046 Uiso 1 1 calc R U . . .
C24 C 0.5899(4) 0.9047(3) 1.1546(2) 0.0314(9) Uani 1 1 d . . . . .
H24A H 0.567021 0.937145 1.114027 0.038 Uiso 1 1 calc R U . . .
H24B H 0.651139 0.946124 1.183833 0.038 Uiso 1 1 calc R U . . .
C25 C 0.4945(4) 0.8875(4) 1.1987(3) 0.0346(10) Uani 1 1 d . . . . .
H25A H 0.445394 0.941705 1.200436 0.042 Uiso 1 1 calc R U . . .
H25B H 0.520437 0.881138 1.247855 0.042 Uiso 1 1 calc R U . . .
C26 C 0.4370(4) 0.7915(3) 1.1590(2) 0.0321(9) Uani 1 1 d . . . . .
H26A H 0.386615 0.803072 1.118994 0.039 Uiso 1 1 calc R U . . .
H26B H 0.394763 0.756421 1.191162 0.039 Uiso 1 1 calc R U . . .
C27 C 0.5315(3) 0.7336(3) 1.1322(2) 0.0278(8) Uani 1 1 d . . . . .
H27A H 0.552189 0.687766 1.164819 0.033 Uiso 1 1 calc R U . . .
H27B H 0.510785 0.695064 1.084192 0.033 Uiso 1 1 calc R U . . .
F2 F 0.31453(19) 0.78899(18) 0.50105(12) 0.0264(5) Uani 1 1 d . . . . .
Ni3 Ni 0.28981(6) 0.76349(6) 0.59445(4) 0.02928(18) Uani 1 1 d . . . . .
N3 N 0.1436(3) 0.6827(3) 0.31302(17) 0.0238(7) Uani 1 1 d . . . . .
Ni4 Ni 0.22569(5) 0.72876(5) 0.41342(3) 0.01884(15) Uani 1 1 d . . . . .
N4 N 0.2200(3) 0.8389(3) 0.3399(2) 0.0287(8) Uani 1 1 d . . . . .
C4 C 0.3194(4) 0.9045(4) 0.6362(3) 0.0403(11) Uani 1 1 d . . . . .
C5 C 0.2671(4) 0.7279(4) 0.6915(2) 0.0403(11) Uani 1 1 d . . . . .
O6 O 0.0866(2) 0.7737(2) 0.45898(14) 0.0238(6) Uani 1 1 d . . . . .
C6 C 0.4489(4) 0.7409(5) 0.6074(3) 0.0433(12) Uani 1 1 d . . . . .
O7 O 0.1341(2) 0.7902(2) 0.57823(15) 0.0264(6) Uani 1 1 d . . . . .
O8 O 0.2462(3) 0.6218(2) 0.56278(15) 0.0357(7) Uani 1 1 d . . . . .
O9 O 0.2030(2) 0.5959(2) 0.44388(15) 0.0279(6) Uani 1 1 d . . . . .
O10 O 0.3700(2) 0.6923(2) 0.36946(15) 0.0242(6) Uani 1 1 d . . . . .
F24 F -0.1194(2) 0.7932(3) 0.49050(15) 0.0428(7) Uani 1 1 d . . . . .
F25 F -0.0335(2) 0.9294(2) 0.54383(19) 0.0480(8) Uani 1 1 d . . . . .
F26 F -0.0722(2) 0.8147(3) 0.60219(15) 0.0458(7) Uani 1 1 d . . . . .
F27 F 0.2290(2) 0.9667(2) 0.53954(18) 0.0430(7) Uani 1 1 d . . . . .
F28 F 0.4077(2) 0.9714(2) 0.54531(19) 0.0491(8) Uani 1 1 d . . . . .
C28 C 0.1467(5) 0.7117(4) 0.7085(2) 0.0410(11) Uani 1 1 d . . . . .
F29 F 0.3283(3) 1.0684(2) 0.6214(2) 0.0589(9) Uani 1 1 d . . . . .
C29 C 0.3203(4) 0.9775(4) 0.5828(3) 0.0460(13) Uani 1 1 d . . . . .
F30 F 0.4151(2) 0.9255(3) 0.67876(17) 0.0500(8) Uani 1 1 d . . . . .
C30 C 0.4816(5) 0.6400(5) 0.5713(3) 0.0497(14) Uani 1 1 d . . . . .
F31 F 0.2375(2) 0.9299(2) 0.67844(16) 0.0431(7) Uani 1 1 d . . . . .
C31 C 0.2127(4) 0.5733(3) 0.5038(2) 0.0301(9) Uani 1 1 d . . . . .
F32 F 0.0880(3) 0.6462(2) 0.65884(14) 0.0434(7) Uani 1 1 d . . . . .
C32 C 0.1763(4) 0.4643(3) 0.5080(2) 0.0367(10) Uani 1 1 d . . . . .
F33 F 0.0962(2) 0.7932(2) 0.71833(15) 0.0408(6) Uani 1 1 d . . . . .
C33 C 0.0727(3) 0.7929(3) 0.5234(2) 0.0220(7) Uani 1 1 d . . . . .
F34 F 0.1463(3) 0.6740(3) 0.76940(15) 0.0555(9) Uani 1 1 d . . . . .
C34 C -0.0400(3) 0.8308(3) 0.5400(2) 0.0266(8) Uani 1 1 d . . . . .
F35 F 0.3154(3) 0.7956(3) 0.74626(15) 0.0499(8) Uani 1 1 d . . . . .
C35 C 0.3083(5) 1.0033(4) 0.3800(4) 0.0535(15) Uani 1 1 d . . . . .
H35A H 0.365590 1.039734 0.358809 0.080 Uiso 1 1 calc R U . . .
H35B H 0.342107 0.971597 0.417382 0.080 Uiso 1 1 calc R U . . .
H35C H 0.256785 1.049019 0.400487 0.080 Uiso 1 1 calc R U . . .
F36 F 0.3108(3) 0.6420(3) 0.69627(15) 0.0509(8) Uani 1 1 d . . . . .
C36 C 0.2474(4) 0.9258(4) 0.3233(3) 0.0412(12) Uani 1 1 d . . . . .
F37 F 0.4883(3) 0.7514(3) 0.67544(16) 0.0579(9) Uani 1 1 d . . . . .
C37 C 0.2212(4) 0.9474(5) 0.2543(4) 0.0517(17) Uani 1 1 d . . . . .
H37 H 0.241990 1.010845 0.243832 0.062 Uiso 1 1 calc R U . . .
F38 F 0.5026(2) 0.8083(3) 0.57611(16) 0.0472(7) Uani 1 1 d . . . . .
C38 C 0.1666(5) 0.8780(5) 0.2032(3) 0.0555(19) Uani 1 1 d . . . . .
H38 H 0.148388 0.892765 0.157211 0.067 Uiso 1 1 calc R U . . .
F39 F 0.4487(3) 0.6204(2) 0.50309(15) 0.0450(7) Uani 1 1 d . . . . .
C39 C 0.1368(4) 0.7828(5) 0.2191(3) 0.0423(13) Uani 1 1 d . . . . .
F40 F 0.5919(3) 0.6432(3) 0.57588(19) 0.0634(10) Uani 1 1 d . . . . .
C40 C 0.1652(3) 0.7684(4) 0.2883(2) 0.0282(9) Uani 1 1 d . . . . .
F41 F 0.4461(3) 0.5650(3) 0.60285(17) 0.0560(9) Uani 1 1 d . . . . .
C41 C 0.0811(4) 0.7027(5) 0.1729(2) 0.0467(14) Uani 1 1 d . . . . .
H41 H 0.058518 0.708580 0.125306 0.056 Uiso 1 1 calc R U . . .
F42 F 0.2529(3) 0.4219(3) 0.5402(2) 0.0631(10) Uani 1 1 d . . . . .
C42 C 0.0599(4) 0.6167(5) 0.1971(2) 0.0432(13) Uani 1 1 d . . . . .
H42 H 0.023374 0.561671 0.165778 0.052 Uiso 1 1 calc R U . . .
F43 F 0.1490(4) 0.4096(2) 0.44489(19) 0.0738(13) Uani 1 1 d . . . . .
C43 C 0.0918(3) 0.6075(4) 0.2693(2) 0.0309(9) Uani 1 1 d . . . . .
F44 F 0.0883(3) 0.4585(2) 0.5452(2) 0.0616(10) Uani 1 1 d . . . . .
C44 C 0.0696(4) 0.5137(3) 0.2964(3) 0.0365(10) Uani 1 1 d . . . . .
H44A H 0.035247 0.526807 0.341430 0.055 Uiso 1 1 calc R U . . .
H44B H 0.138886 0.484023 0.304155 0.055 Uiso 1 1 calc R U . . .
H44C H 0.020142 0.468289 0.261524 0.055 Uiso 1 1 calc R U . . .
C45 C 0.4682(3) 0.7598(3) 0.3798(3) 0.0300(9) Uani 1 1 d . . . . .
H45A H 0.480077 0.793626 0.429815 0.036 Uiso 1 1 calc R U . . .
H45B H 0.462783 0.810059 0.348343 0.036 Uiso 1 1 calc R U . . .
C46 C 0.5614(4) 0.6948(4) 0.3605(3) 0.0418(11) Uani 1 1 d . . . . .
H46A H 0.619566 0.730760 0.338898 0.050 Uiso 1 1 calc R U . . .
H46B H 0.594191 0.671578 0.403014 0.050 Uiso 1 1 calc R U . . .
C47 C 0.5049(4) 0.6096(4) 0.3074(3) 0.0358(10) Uani 1 1 d . . . . .
H47A H 0.544195 0.549323 0.307654 0.043 Uiso 1 1 calc R U . . .
H47B H 0.500507 0.625719 0.258740 0.043 Uiso 1 1 calc R U . . .
C48 C 0.3913(4) 0.5961(3) 0.3335(3) 0.0331(9) Uani 1 1 d . . . . .
H48A H 0.335820 0.572820 0.292994 0.040 Uiso 1 1 calc R U . . .
H48B H 0.389672 0.547759 0.366551 0.040 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 F1 1.975(2) . ?
Ni1 O1 2.047(3) . ?
Ni1 N1 2.096(3) . ?
Ni1 N2 2.208(3) . ?
Ni1 O4 2.012(3) . ?
Ni1 O5 2.070(3) . ?
F1 Ni2 1.908(2) . ?
O1 C12 1.243(5) . ?
N1 C19 1.358(5) . ?
N1 C22 1.323(5) . ?
C1 Ni2 1.996(4) . ?
C1 C8 1.537(7) . ?
C1 F9 1.352(5) . ?
C1 F10 1.361(5) . ?
Ni2 O2 1.971(3) . ?
Ni2 C2 2.017(4) . ?
Ni2 O3 1.953(3) . ?
Ni2 C3 1.982(4) . ?
O2 C12 1.250(5) . ?
N2 C15 1.322(5) . ?
N2 C19 1.362(5) . ?
C2 C7 1.537(6) . ?
C2 F11 1.344(5) . ?
C2 F12 1.359(5) . ?
F3 C9 1.356(6) . ?
O3 C10 1.244(5) . ?
C3 C11 1.546(6) . ?
C3 F16 1.350(5) . ?
C3 F17 1.361(5) . ?
F4 C9 1.322(6) . ?
O4 C10 1.237(5) . ?
F5 C9 1.326(6) . ?
O5 C24 1.444(5) . ?
O5 C27 1.452(5) . ?
F6 C8 1.327(5) . ?
F7 C8 1.348(5) . ?
C7 F13 1.342(5) . ?
C7 F14 1.323(5) . ?
C7 F15 1.331(5) . ?
F8 C8 1.317(6) . ?
C9 C10 1.540(6) . ?
C11 F18 1.342(5) . ?
C11 F19 1.337(5) . ?
C11 F20 1.335(5) . ?
C12 C13 1.550(6) . ?
C13 F21 1.344(6) . ?
C13 F22 1.323(6) . ?
C13 F23 1.318(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C15 1.505(6) . ?
C15 C16 1.424(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.383(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.418(6) . ?
C18 C19 1.402(5) . ?
C18 C20 1.419(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.363(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.424(6) . ?
C22 C23 1.496(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.513(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.515(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.525(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
F2 Ni3 1.913(2) . ?
F2 Ni4 1.963(2) . ?
Ni3 C4 1.978(5) . ?
Ni3 C5 2.024(5) . ?
Ni3 C6 2.000(5) . ?
Ni3 O7 1.980(3) . ?
Ni3 O8 1.974(4) . ?
N3 Ni4 2.085(3) . ?
N3 C40 1.357(6) . ?
N3 C43 1.316(6) . ?
Ni4 N4 2.230(3) . ?
Ni4 O6 2.055(3) . ?
Ni4 O9 2.016(3) . ?
Ni4 O10 2.068(3) . ?
N4 C36 1.315(6) . ?
N4 C40 1.371(6) . ?
C4 C29 1.546(8) . ?
C4 F30 1.366(5) . ?
C4 F31 1.359(5) . ?
C5 C28 1.540(8) . ?
C5 F35 1.356(6) . ?
C5 F36 1.348(6) . ?
O6 C33 1.242(5) . ?
C6 C30 1.543(8) . ?
C6 F37 1.337(5) . ?
C6 F38 1.341(7) . ?
O7 C33 1.255(5) . ?
O8 C31 1.242(6) . ?
O9 C31 1.234(5) . ?
O10 C45 1.450(5) . ?
O10 C48 1.442(5) . ?
F24 C34 1.325(5) . ?
F25 C34 1.347(5) . ?
F26 C34 1.323(5) . ?
F27 C29 1.329(7) . ?
F28 C29 1.328(6) . ?
C28 F32 1.331(6) . ?
C28 F33 1.314(6) . ?
C28 F34 1.348(5) . ?
F29 C29 1.342(6) . ?
C30 F39 1.317(6) . ?
C30 F40 1.344(7) . ?
C30 F41 1.339(7) . ?
C31 C32 1.554(6) . ?
C32 F42 1.310(6) . ?
C32 F43 1.324(6) . ?
C32 F44 1.335(6) . ?
C33 C34 1.545(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C36 1.509(9) . ?
C36 C37 1.418(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.354(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.422(9) . ?
C39 C40 1.393(6) . ?
C39 C41 1.400(9) . ?
C41 H41 0.9500 . ?
C41 C42 1.355(9) . ?
C42 H42 0.9500 . ?
C42 C43 1.437(6) . ?
C43 C44 1.483(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.529(6) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.515(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.518(6) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Ni1 O1 90.80(10) . . ?
F1 Ni1 N1 171.97(11) . . ?
F1 Ni1 N2 109.51(11) . . ?
F1 Ni1 O4 93.10(11) . . ?
F1 Ni1 O5 87.87(11) . . ?
O1 Ni1 N1 92.25(12) . . ?
O1 Ni1 N2 95.28(11) . . ?
O1 Ni1 O5 178.65(12) . . ?
N1 Ni1 N2 62.81(12) . . ?
O4 Ni1 O1 90.33(12) . . ?
O4 Ni1 N1 94.30(13) . . ?
O4 Ni1 N2 156.57(13) . . ?
O4 Ni1 O5 89.50(12) . . ?
O5 Ni1 N1 89.10(12) . . ?
O5 Ni1 N2 85.40(11) . . ?
Ni2 F1 Ni1 124.55(12) . . ?
C12 O1 Ni1 124.8(3) . . ?
C19 N1 Ni1 95.3(2) . . ?
C22 N1 Ni1 145.3(3) . . ?
C22 N1 C19 119.2(3) . . ?
C8 C1 Ni2 117.0(3) . . ?
F9 C1 Ni2 114.6(3) . . ?
F9 C1 C8 106.6(3) . . ?
F9 C1 F10 106.1(4) . . ?
F10 C1 Ni2 106.4(3) . . ?
F10 C1 C8 105.1(4) . . ?
F1 Ni2 C1 88.58(14) . . ?
F1 Ni2 O2 90.35(11) . . ?
F1 Ni2 C2 176.61(15) . . ?
F1 Ni2 O3 93.08(11) . . ?
F1 Ni2 C3 92.36(14) . . ?
C1 Ni2 C2 89.93(18) . . ?
O2 Ni2 C1 178.18(16) . . ?
O2 Ni2 C2 91.22(15) . . ?
O2 Ni2 C3 88.12(15) . . ?
O3 Ni2 C1 91.99(17) . . ?
O3 Ni2 O2 89.54(13) . . ?
O3 Ni2 C2 83.93(16) . . ?
O3 Ni2 C3 174.09(15) . . ?
C3 Ni2 C1 90.45(19) . . ?
C3 Ni2 C2 90.69(18) . . ?
C12 O2 Ni2 135.7(3) . . ?
C15 N2 Ni1 151.5(3) . . ?
C15 N2 C19 117.9(3) . . ?
C19 N2 Ni1 90.3(2) . . ?
C7 C2 Ni2 116.4(3) . . ?
F11 C2 Ni2 107.7(3) . . ?
F11 C2 C7 105.9(3) . . ?
F11 C2 F12 106.6(3) . . ?
F12 C2 Ni2 113.8(3) . . ?
F12 C2 C7 105.8(3) . . ?
C10 O3 Ni2 129.6(3) . . ?
C11 C3 Ni2 116.2(3) . . ?
F16 C3 Ni2 116.2(3) . . ?
F16 C3 C11 104.3(3) . . ?
F16 C3 F17 106.6(3) . . ?
F17 C3 Ni2 108.0(3) . . ?
F17 C3 C11 104.6(3) . . ?
C10 O4 Ni1 130.8(3) . . ?
C24 O5 Ni1 126.8(2) . . ?
C24 O5 C27 110.4(3) . . ?
C27 O5 Ni1 122.5(2) . . ?
F13 C7 C2 107.6(4) . . ?
F14 C7 C2 113.6(4) . . ?
F14 C7 F13 107.0(4) . . ?
F14 C7 F15 109.0(4) . . ?
F15 C7 C2 112.3(4) . . ?
F15 C7 F13 106.9(3) . . ?
F6 C8 C1 112.1(4) . . ?
F6 C8 F7 107.7(4) . . ?
F7 C8 C1 106.9(4) . . ?
F8 C8 C1 113.1(4) . . ?
F8 C8 F6 109.6(4) . . ?
F8 C8 F7 107.1(4) . . ?
F3 C9 C10 109.6(4) . . ?
F4 C9 F3 106.5(4) . . ?
F4 C9 F5 108.3(4) . . ?
F4 C9 C10 112.2(4) . . ?
F5 C9 F3 106.4(4) . . ?
F5 C9 C10 113.4(4) . . ?
O3 C10 C9 114.4(4) . . ?
O4 C10 O3 132.2(4) . . ?
O4 C10 C9 113.3(4) . . ?
F18 C11 C3 108.7(3) . . ?
F19 C11 C3 112.7(4) . . ?
F19 C11 F18 107.0(4) . . ?
F20 C11 C3 112.8(4) . . ?
F20 C11 F18 106.8(4) . . ?
F20 C11 F19 108.6(3) . . ?
O1 C12 O2 131.8(4) . . ?
O1 C12 C13 116.7(3) . . ?
O2 C12 C13 111.5(3) . . ?
F21 C13 C12 110.5(4) . . ?
F22 C13 C12 111.0(4) . . ?
F22 C13 F21 105.8(4) . . ?
F23 C13 C12 113.4(4) . . ?
F23 C13 F21 106.6(4) . . ?
F23 C13 F22 109.2(4) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
N2 C15 C14 118.6(4) . . ?
N2 C15 C16 121.4(4) . . ?
C16 C15 C14 120.0(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(4) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.7 . . ?
C16 C17 C18 118.7(3) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 C20 127.2(4) . . ?
C19 C18 C17 116.3(4) . . ?
C19 C18 C20 116.6(4) . . ?
N1 C19 N2 111.2(3) . . ?
N1 C19 C18 123.7(4) . . ?
N2 C19 C18 125.1(4) . . ?
C18 C20 H20 120.3 . . ?
C21 C20 C18 119.3(4) . . ?
C21 C20 H20 120.3 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.5(4) . . ?
C22 C21 H21 119.8 . . ?
N1 C22 C21 120.8(4) . . ?
N1 C22 C23 118.0(4) . . ?
C21 C22 C23 121.2(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O5 C24 H24A 110.9 . . ?
O5 C24 H24B 110.9 . . ?
O5 C24 C25 104.2(4) . . ?
H24A C24 H24B 108.9 . . ?
C25 C24 H24A 110.9 . . ?
C25 C24 H24B 110.9 . . ?
C24 C25 H25A 111.2 . . ?
C24 C25 H25B 111.2 . . ?
C24 C25 C26 102.7(4) . . ?
H25A C25 H25B 109.1 . . ?
C26 C25 H25A 111.2 . . ?
C26 C25 H25B 111.2 . . ?
C25 C26 H26A 111.1 . . ?
C25 C26 H26B 111.1 . . ?
C25 C26 C27 103.3(4) . . ?
H26A C26 H26B 109.1 . . ?
C27 C26 H26A 111.1 . . ?
C27 C26 H26B 111.1 . . ?
O5 C27 C26 105.5(3) . . ?
O5 C27 H27A 110.6 . . ?
O5 C27 H27B 110.6 . . ?
C26 C27 H27A 110.6 . . ?
C26 C27 H27B 110.6 . . ?
H27A C27 H27B 108.8 . . ?
Ni3 F2 Ni4 125.32(13) . . ?
F2 Ni3 C4 92.18(18) . . ?
F2 Ni3 C5 176.35(17) . . ?
F2 Ni3 C6 88.15(17) . . ?
F2 Ni3 O7 89.34(11) . . ?
F2 Ni3 O8 94.42(12) . . ?
C4 Ni3 C5 91.0(2) . . ?
C4 Ni3 C6 91.7(2) . . ?
C4 Ni3 O7 87.13(16) . . ?
C6 Ni3 C5 89.9(2) . . ?
O7 Ni3 C5 92.65(17) . . ?
O7 Ni3 C6 177.19(19) . . ?
O8 Ni3 C4 172.21(18) . . ?
O8 Ni3 C5 82.57(18) . . ?
O8 Ni3 C6 92.6(2) . . ?
O8 Ni3 O7 88.81(14) . . ?
C40 N3 Ni4 96.2(3) . . ?
C43 N3 Ni4 145.1(3) . . ?
C43 N3 C40 118.5(4) . . ?
F2 Ni4 N3 170.80(12) . . ?
F2 Ni4 N4 108.49(13) . . ?
F2 Ni4 O6 89.72(11) . . ?
F2 Ni4 O9 94.17(11) . . ?
F2 Ni4 O10 88.02(11) . . ?
N3 Ni4 N4 62.81(14) . . ?
O6 Ni4 N3 93.57(12) . . ?
O6 Ni4 N4 92.56(12) . . ?
O6 Ni4 O10 176.50(12) . . ?
O9 Ni4 N3 94.36(13) . . ?
O9 Ni4 N4 157.04(14) . . ?
O9 Ni4 O6 91.18(12) . . ?
O9 Ni4 O10 91.66(12) . . ?
O10 Ni4 N3 88.27(12) . . ?
O10 Ni4 N4 85.62(12) . . ?
C36 N4 Ni4 152.1(4) . . ?
C36 N4 C40 118.1(4) . . ?
C40 N4 Ni4 89.5(2) . . ?
C29 C4 Ni3 115.9(3) . . ?
F30 C4 Ni3 113.9(4) . . ?
F30 C4 C29 106.8(4) . . ?
F31 C4 Ni3 108.0(3) . . ?
F31 C4 C29 105.2(4) . . ?
F31 C4 F30 106.3(4) . . ?
C28 C5 Ni3 115.7(3) . . ?
F35 C5 Ni3 113.8(4) . . ?
F35 C5 C28 105.3(4) . . ?
F36 C5 Ni3 109.1(3) . . ?
F36 C5 C28 105.3(5) . . ?
F36 C5 F35 107.1(4) . . ?
C33 O6 Ni4 127.6(3) . . ?
C30 C6 Ni3 116.0(4) . . ?
F37 C6 Ni3 114.0(3) . . ?
F37 C6 C30 105.9(4) . . ?
F37 C6 F38 109.0(5) . . ?
F38 C6 Ni3 105.8(3) . . ?
F38 C6 C30 105.8(4) . . ?
C33 O7 Ni3 133.4(3) . . ?
C31 O8 Ni3 132.3(3) . . ?
C31 O9 Ni4 129.9(3) . . ?
C45 O10 Ni4 122.3(2) . . ?
C48 O10 Ni4 125.8(2) . . ?
C48 O10 C45 111.4(3) . . ?
F32 C28 C5 112.3(4) . . ?
F32 C28 F34 106.6(4) . . ?
F33 C28 C5 113.6(5) . . ?
F33 C28 F32 108.8(4) . . ?
F33 C28 F34 107.5(4) . . ?
F34 C28 C5 107.7(4) . . ?
F27 C29 C4 112.8(4) . . ?
F27 C29 F29 108.3(5) . . ?
F28 C29 C4 111.7(5) . . ?
F28 C29 F27 110.2(5) . . ?
F28 C29 F29 107.0(4) . . ?
F29 C29 C4 106.7(5) . . ?
F39 C30 C6 112.4(4) . . ?
F39 C30 F40 106.7(4) . . ?
F39 C30 F41 109.3(5) . . ?
F40 C30 C6 108.0(5) . . ?
F41 C30 C6 113.3(4) . . ?
F41 C30 F40 106.8(4) . . ?
O8 C31 C32 112.5(4) . . ?
O9 C31 O8 132.0(4) . . ?
O9 C31 C32 115.5(4) . . ?
F42 C32 C31 112.1(4) . . ?
F42 C32 F43 107.6(4) . . ?
F42 C32 F44 106.3(4) . . ?
F43 C32 C31 113.2(4) . . ?
F43 C32 F44 106.3(5) . . ?
F44 C32 C31 110.9(4) . . ?
O6 C33 O7 132.3(4) . . ?
O6 C33 C34 114.6(3) . . ?
O7 C33 C34 113.0(3) . . ?
F24 C34 F25 107.3(4) . . ?
F24 C34 C33 112.8(3) . . ?
F25 C34 C33 109.2(3) . . ?
F26 C34 F24 107.8(4) . . ?
F26 C34 F25 105.2(4) . . ?
F26 C34 C33 114.0(3) . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
N4 C36 C35 118.1(5) . . ?
N4 C36 C37 121.8(6) . . ?
C37 C36 C35 120.1(5) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.3(5) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 120.2 . . ?
C37 C38 C39 119.5(5) . . ?
C39 C38 H38 120.2 . . ?
C40 C39 C38 116.2(6) . . ?
C40 C39 C41 116.7(5) . . ?
C41 C39 C38 127.1(5) . . ?
N3 C40 N4 111.3(3) . . ?
N3 C40 C39 124.6(5) . . ?
N4 C40 C39 124.1(5) . . ?
C39 C41 H41 120.5 . . ?
C42 C41 C39 119.1(4) . . ?
C42 C41 H41 120.5 . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 121.0(5) . . ?
C43 C42 H42 119.5 . . ?
N3 C43 C42 120.2(5) . . ?
N3 C43 C44 118.3(4) . . ?
C42 C43 C44 121.6(4) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O10 C45 H45A 110.8 . . ?
O10 C45 H45B 110.8 . . ?
O10 C45 C46 104.7(4) . . ?
H45A C45 H45B 108.9 . . ?
C46 C45 H45A 110.8 . . ?
C46 C45 H45B 110.8 . . ?
C45 C46 H46A 111.1 . . ?
C45 C46 H46B 111.1 . . ?
H46A C46 H46B 109.0 . . ?
C47 C46 C45 103.4(4) . . ?
C47 C46 H46A 111.1 . . ?
C47 C46 H46B 111.1 . . ?
C46 C47 H47A 111.0 . . ?
C46 C47 H47B 111.0 . . ?
C46 C47 C48 103.6(4) . . ?
H47A C47 H47B 109.0 . . ?
C48 C47 H47A 111.0 . . ?
C48 C47 H47B 111.0 . . ?
O10 C48 C47 105.3(4) . . ?
O10 C48 H48A 110.7 . . ?
O10 C48 H48B 110.7 . . ?
C47 C48 H48A 110.7 . . ?
C47 C48 H48B 110.7 . . ?
H48A C48 H48B 108.8 . . ?

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 C12 O2 -10.2(7) . . . . ?
Ni1 O1 C12 C13 170.1(3) . . . . ?
Ni1 N1 C19 N2 5.3(3) . . . . ?
Ni1 N1 C19 C18 -175.8(3) . . . . ?
Ni1 N1 C22 C21 171.9(3) . . . . ?
Ni1 N1 C22 C23 -8.2(7) . . . . ?
Ni1 N2 C15 C14 9.2(8) . . . . ?
Ni1 N2 C15 C16 -171.2(4) . . . . ?
Ni1 N2 C19 N1 -5.0(3) . . . . ?
Ni1 N2 C19 C18 176.1(3) . . . . ?
Ni1 O4 C10 O3 -5.2(7) . . . . ?
Ni1 O4 C10 C9 177.0(3) . . . . ?
Ni1 O5 C24 C25 -164.8(3) . . . . ?
Ni1 O5 C27 C26 -172.8(3) . . . . ?
O1 C12 C13 F21 -124.0(4) . . . . ?
O1 C12 C13 F22 119.0(4) . . . . ?
O1 C12 C13 F23 -4.4(6) . . . . ?
Ni2 C1 C8 F6 -52.1(5) . . . . ?
Ni2 C1 C8 F7 -169.9(3) . . . . ?
Ni2 C1 C8 F8 72.5(4) . . . . ?
Ni2 O2 C12 O1 -8.5(8) . . . . ?
Ni2 O2 C12 C13 171.3(3) . . . . ?
Ni2 C2 C7 F13 -171.5(3) . . . . ?
Ni2 C2 C7 F14 70.2(4) . . . . ?
Ni2 C2 C7 F15 -54.1(4) . . . . ?
Ni2 O3 C10 O4 -13.4(7) . . . . ?
Ni2 O3 C10 C9 164.4(3) . . . . ?
Ni2 C3 C11 F18 -173.0(3) . . . . ?
Ni2 C3 C11 F19 -54.5(4) . . . . ?
Ni2 C3 C11 F20 68.8(4) . . . . ?
O2 C12 C13 F21 56.2(5) . . . . ?
O2 C12 C13 F22 -60.8(5) . . . . ?
O2 C12 C13 F23 175.8(4) . . . . ?
N2 C15 C16 C17 -0.2(6) . . . . ?
F3 C9 C10 O3 -100.0(5) . . . . ?
F3 C9 C10 O4 78.2(5) . . . . ?
F4 C9 C10 O3 141.8(4) . . . . ?
F4 C9 C10 O4 -39.9(6) . . . . ?
F5 C9 C10 O3 18.7(6) . . . . ?
F5 C9 C10 O4 -163.0(4) . . . . ?
O5 C24 C25 C26 -35.4(4) . . . . ?
F9 C1 C8 F6 178.1(4) . . . . ?
F9 C1 C8 F7 60.3(5) . . . . ?
F9 C1 C8 F8 -57.3(5) . . . . ?
F10 C1 C8 F6 65.7(5) . . . . ?
F10 C1 C8 F7 -52.1(4) . . . . ?
F10 C1 C8 F8 -169.7(3) . . . . ?
F11 C2 C7 F13 -51.9(4) . . . . ?
F11 C2 C7 F14 -170.2(3) . . . . ?
F11 C2 C7 F15 65.5(4) . . . . ?
F12 C2 C7 F13 61.0(4) . . . . ?
F12 C2 C7 F14 -57.3(4) . . . . ?
F12 C2 C7 F15 178.4(3) . . . . ?
C14 C15 C16 C17 179.4(4) . . . . ?
C15 N2 C19 N1 179.2(3) . . . . ?
C15 N2 C19 C18 0.3(5) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
F16 C3 C11 F18 57.7(4) . . . . ?
F16 C3 C11 F19 176.2(3) . . . . ?
F16 C3 C11 F20 -60.5(4) . . . . ?
C16 C17 C18 C19 0.3(5) . . . . ?
C16 C17 C18 C20 -179.3(4) . . . . ?
F17 C3 C11 F18 -54.1(4) . . . . ?
F17 C3 C11 F19 64.4(4) . . . . ?
F17 C3 C11 F20 -172.3(3) . . . . ?
C17 C18 C19 N1 -179.2(3) . . . . ?
C17 C18 C19 N2 -0.5(5) . . . . ?
C17 C18 C20 C21 179.4(4) . . . . ?
C18 C20 C21 C22 -0.6(6) . . . . ?
C19 N1 C22 C21 -0.8(5) . . . . ?
C19 N1 C22 C23 179.1(3) . . . . ?
C19 N2 C15 C14 -179.5(3) . . . . ?
C19 N2 C15 C16 0.0(5) . . . . ?
C19 C18 C20 C21 -0.1(6) . . . . ?
C20 C18 C19 N1 0.4(5) . . . . ?
C20 C18 C19 N2 179.1(3) . . . . ?
C20 C21 C22 N1 1.1(6) . . . . ?
C20 C21 C22 C23 -178.8(4) . . . . ?
C22 N1 C19 N2 -178.8(3) . . . . ?
C22 N1 C19 C18 0.0(5) . . . . ?
C24 O5 C27 C26 1.0(4) . . . . ?
C24 C25 C26 C27 35.7(4) . . . . ?
C25 C26 C27 O5 -23.1(4) . . . . ?
C27 O5 C24 C25 21.7(5) . . . . ?
Ni3 C4 C29 F27 54.0(5) . . . . ?
Ni3 C4 C29 F28 -70.7(5) . . . . ?
Ni3 C4 C29 F29 172.8(3) . . . . ?
Ni3 C5 C28 F32 53.4(5) . . . . ?
Ni3 C5 C28 F33 -70.5(5) . . . . ?
Ni3 C5 C28 F34 170.5(3) . . . . ?
Ni3 C6 C30 F39 53.2(6) . . . . ?
Ni3 C6 C30 F40 170.6(3) . . . . ?
Ni3 C6 C30 F41 -71.3(5) . . . . ?
Ni3 O7 C33 O6 5.2(7) . . . . ?
Ni3 O7 C33 C34 -172.5(3) . . . . ?
Ni3 O8 C31 O9 6.3(8) . . . . ?
Ni3 O8 C31 C32 -173.4(3) . . . . ?
Ni4 N3 C40 N4 -3.8(3) . . . . ?
Ni4 N3 C40 C39 175.5(4) . . . . ?
Ni4 N3 C43 C42 -172.3(3) . . . . ?
Ni4 N3 C43 C44 6.7(7) . . . . ?
Ni4 N4 C36 C35 -8.5(9) . . . . ?
Ni4 N4 C36 C37 171.5(5) . . . . ?
Ni4 N4 C40 N3 3.5(3) . . . . ?
Ni4 N4 C40 C39 -175.7(4) . . . . ?
Ni4 O6 C33 O7 -1.2(7) . . . . ?
Ni4 O6 C33 C34 176.6(3) . . . . ?
Ni4 O9 C31 O8 -5.9(8) . . . . ?
Ni4 O9 C31 C32 173.8(3) . . . . ?
Ni4 O10 C45 C46 162.2(3) . . . . ?
Ni4 O10 C48 C47 176.6(3) . . . . ?
N4 C36 C37 C38 0.0(7) . . . . ?
O6 C33 C34 F24 31.4(5) . . . . ?
O6 C33 C34 F25 -87.8(4) . . . . ?
O6 C33 C34 F26 154.8(4) . . . . ?
O7 C33 C34 F24 -150.4(4) . . . . ?
O7 C33 C34 F25 90.4(4) . . . . ?
O7 C33 C34 F26 -27.0(5) . . . . ?
O8 C31 C32 F42 -52.8(5) . . . . ?
O8 C31 C32 F43 -174.7(4) . . . . ?
O8 C31 C32 F44 65.9(5) . . . . ?
O9 C31 C32 F42 127.5(4) . . . . ?
O9 C31 C32 F43 5.6(6) . . . . ?
O9 C31 C32 F44 -113.9(5) . . . . ?
O10 C45 C46 C47 27.8(5) . . . . ?
F30 C4 C29 F27 -177.9(4) . . . . ?
F30 C4 C29 F28 57.4(5) . . . . ?
F30 C4 C29 F29 -59.1(5) . . . . ?
F31 C4 C29 F27 -65.2(5) . . . . ?
F31 C4 C29 F28 170.1(4) . . . . ?
F31 C4 C29 F29 53.5(5) . . . . ?
F35 C5 C28 F32 180.0(4) . . . . ?
F35 C5 C28 F33 56.0(5) . . . . ?
F35 C5 C28 F34 -62.9(5) . . . . ?
C35 C36 C37 C38 179.9(5) . . . . ?
F36 C5 C28 F32 -67.0(5) . . . . ?
F36 C5 C28 F33 169.0(4) . . . . ?
F36 C5 C28 F34 50.0(5) . . . . ?
C36 N4 C40 N3 179.4(4) . . . . ?
C36 N4 C40 C39 0.1(6) . . . . ?
C36 C37 C38 C39 -0.7(7) . . . . ?
F37 C6 C30 F39 -179.2(5) . . . . ?
F37 C6 C30 F40 -61.9(6) . . . . ?
F37 C6 C30 F41 56.2(6) . . . . ?
C37 C38 C39 C40 1.1(7) . . . . ?
C37 C38 C39 C41 -179.6(5) . . . . ?
F38 C6 C30 F39 -63.7(6) . . . . ?
F38 C6 C30 F40 53.7(5) . . . . ?
F38 C6 C30 F41 171.8(4) . . . . ?
C38 C39 C40 N3 180.0(4) . . . . ?
C38 C39 C40 N4 -0.8(6) . . . . ?
C38 C39 C41 C42 179.6(4) . . . . ?
C39 C41 C42 C43 1.2(7) . . . . ?
C40 N3 C43 C42 0.3(6) . . . . ?
C40 N3 C43 C44 179.2(4) . . . . ?
C40 N4 C36 C35 -179.6(4) . . . . ?
C40 N4 C36 C37 0.3(6) . . . . ?
C40 C39 C41 C42 -1.1(6) . . . . ?
C41 C39 C40 N3 0.6(6) . . . . ?
C41 C39 C40 N4 179.8(4) . . . . ?
C41 C42 C43 N3 -0.8(6) . . . . ?
C41 C42 C43 C44 -179.7(4) . . . . ?
C43 N3 C40 N4 -179.5(3) . . . . ?
C43 N3 C40 C39 -0.2(6) . . . . ?
C45 O10 C48 C47 -10.9(5) . . . . ?
C45 C46 C47 C48 -34.1(5) . . . . ?
C46 C47 C48 O10 28.1(5) . . . . ?
C48 O10 C45 C46 -10.7(5) . . . . ?

_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 2.830
_oxdiff_exptl_absorpt_empirical_full_min 0.557
