# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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. 
# 
#######################################################################

data_a_sq
_database_code_depnum_ccdc_archive 'CCDC 2168702'
loop_
_audit_author_name
_audit_author_address
'gao hu'
;nanjing university
China
;
_audit_update_record             
;
2022-04-26 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;
_audit_creation_date             2021-07-18
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C59 H41 F18 N4 Ni'
_chemical_formula_sum            'C59 H41 F18 N4 Ni'
_chemical_formula_weight         1206.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3357 3.2904 '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                   23.608(2)
_cell_length_b                   8.3957(7)
_cell_length_c                   29.792(3)
_cell_angle_alpha                90
_cell_angle_beta                 101.871(4)
_cell_angle_gamma                90
_cell_volume                     5778.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    193.0
_cell_measurement_theta_max      59.04
_cell_measurement_theta_min      2.64
_shelx_estimated_absorpt_T_max   0.796
_shelx_estimated_absorpt_T_min   0.762
_exptl_absorpt_coefficient_mu    2.394
_exptl_absorpt_correction_T_max  0.7518
_exptl_absorpt_correction_T_min  0.4864
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1222 before and 0.0651 after correction.
The Ratio of minimum to maximum transmission is 0.6470.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2452
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            74723
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.386
_diffrn_reflns_theta_min         2.637
_diffrn_ambient_temperature      193.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_source_current           2.86
_diffrn_source_power             0.1993134
_diffrn_source_voltage           69.69
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10023
_reflns_number_total             12893
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.560
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     906
_refine_ls_number_reflns         12893
_refine_ls_number_restraints     312
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0713
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1389P)²+2.7091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2171
_refine_ls_wR_factor_ref         0.2303
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 F12-C50 \\sim F12A-C50A \\sim F11-C50 \\sim F11A-C50 \\sim F10-C50A \\sim
F10A-C50A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C15 \\sim C15A \\sim C14 \\sim C14A: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
C33A \\sim C33 \\sim C32A \\sim C32: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
C20A \\sim C20 \\sim C21A \\sim C21 \\sim C19 \\sim C19A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01 within 2A
F15 \\sim F15A \\sim F14 \\sim F14A \\sim F13 \\sim F13A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01 within 2A
C51 \\sim C51A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
F9 \\sim F8A \\sim F8 \\sim F9A \\sim F7 \\sim F7A: within 2A with sigma of
0.005 and sigma for terminal atoms of 0.01 within 2A
C50 \\sim C50A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01 within 2A
F11 \\sim F12A \\sim F12 \\sim F10A \\sim F10 \\sim F11A: within 2A with sigma
of 0.005 and sigma for terminal atoms of 0.01 within 2A
Uanis(C51) \\sim Ueq, Uanis(C51A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C50) \\sim Ueq, Uanis(C50A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Sof(H22C)=Sof(H22D)=Sof(C19A)=Sof(H19A)=Sof(H19B)=Sof(C20A)=Sof(H20C)=
 Sof(H20D)=Sof(C21A)=Sof(H21C)=Sof(H21D)=1-FVAR(1)
 Sof(H22A)=Sof(H22B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(C20)=Sof(H20A)=Sof(H20B)=
 Sof(C19)=Sof(H19C)=Sof(H19D)=FVAR(1)
 Sof(H34C)=Sof(H34D)=Sof(H31C)=Sof(H31D)=Sof(C32A)=Sof(H32C)=Sof(H32D)=
 Sof(C33A)=Sof(H33C)=Sof(H33D)=1-FVAR(2)
 Sof(H34A)=Sof(H34B)=Sof(H31A)=Sof(H31B)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(C33)=
 Sof(H33A)=Sof(H33B)=FVAR(2)
 Sof(H13C)=Sof(H13D)=Sof(H16C)=Sof(H16D)=Sof(C14A)=Sof(H14C)=Sof(H14D)=
 Sof(C15A)=Sof(H15C)=Sof(H15D)=1-FVAR(3)
 Sof(H13A)=Sof(H13B)=Sof(H16A)=Sof(H16B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C14)=
 Sof(H14A)=Sof(H14B)=FVAR(3)
 Sof(F7A)=Sof(F9A)=Sof(C51A)=Sof(F14A)=Sof(F15A)=Sof(F13A)=Sof(F8A)=1-FVAR(4)
 Sof(F8)=Sof(F13)=Sof(F14)=Sof(F15)=Sof(F9)=Sof(C51)=Sof(F7)=FVAR(4)
 Sof(F12A)=Sof(F10A)=Sof(F11A)=Sof(C50A)=1-FVAR(5)
 Sof(F10)=Sof(C50)=Sof(F11)=Sof(F12)=FVAR(5)
5.a Secondary CH2 refined with riding coordinates:
 C28(H28A,H28B), C34(H34A,H34B), C34(H34C,H34D), C25(H25A,H25B), C31(H31A,
 H31B), C31(H31C,H31D), C13(H13A,H13B), C13(H13C,H13D), C22(H22A,H22B),
 C22(H22C,H22D), C19A(H19A,H19B), C26(H26A,H26B), C27(H27A,H27B), C16(H16A,
 H16B), C16(H16C,H16D), C21(H21A,H21B), C32(H32A,H32B), C15(H15A,H15B),
 C33(H33A,H33B), C20(H20A,H20B), C14(H14A,H14B), C20A(H20C,H20D), C19(H19C,
 H19D), C21A(H21C,H21D), C32A(H32C,H32D), C33A(H33C,H33D), C14A(H14C,H14D),
 C15A(H15C,H15D)
5.b Aromatic/amide H refined with riding coordinates:
 C41(H41), C49(H49), C53(H53), C39(H39), C37(H37), C57(H57), C55(H55),
 C47(H47), C45(H45)
;
_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 0.35614(2) 0.60499(5) 0.56214(2) 0.04221(14) Uani 1 1 d . . . . .
N1 N 0.27969(11) 0.6385(3) 0.53174(8) 0.0460(5) Uani 1 1 d . . . . .
N2 N 0.38269(10) 0.6922(3) 0.51366(8) 0.0460(5) Uani 1 1 d . . . . .
N4 N 0.33871(10) 0.5133(3) 0.61490(8) 0.0465(5) Uani 1 1 d . . . . .
N3 N 0.43390(11) 0.5816(3) 0.58571(8) 0.0467(5) Uani 1 1 d . . . . .
C5 C 0.26045(13) 0.7114(4) 0.48908(10) 0.0480(6) Uani 1 1 d . . . . .
C8 C 0.44212(13) 0.6953(4) 0.51705(10) 0.0461(6) Uani 1 1 d . . . . .
C4 C 0.23150(13) 0.5852(4) 0.54627(10) 0.0471(6) Uani 1 1 d . . . . .
C3 C 0.23361(12) 0.5088(4) 0.58872(10) 0.0487(7) Uani 1 1 d . . . . .
C23 C 0.19767(13) 0.6998(4) 0.47712(11) 0.0539(7) Uani 1 1 d . . . . .
F17 F 0.22857(13) 1.3524(4) 0.42759(13) 0.1091(10) Uani 1 1 d . . . . .
C9 C 0.47175(13) 0.6305(4) 0.55814(10) 0.0466(6) Uani 1 1 d . . . . .
C41 C 0.49346(14) 0.5058(4) 0.74106(11) 0.0543(7) Uani 1 1 d . . . . .
H41 H 0.480417 0.613019 0.740381 0.065 Uiso 1 1 calc R U . . .
F3 F 0.5842(2) -0.0165(4) 0.78394(12) 0.1451(16) Uani 1 1 d . . . . .
C7 C 0.35740(13) 0.7680(4) 0.47476(10) 0.0469(6) Uani 1 1 d . . . . .
F7A F 0.0637(4) 0.7195(12) 0.6525(3) 0.105(2) Uani 0.604(5) 1 d . U P A 2
C29 C 0.45474(13) 0.7741(4) 0.47776(10) 0.0477(6) Uani 1 1 d . . . . .
C2 C 0.28412(13) 0.4802(4) 0.62142(10) 0.0470(6) Uani 1 1 d . . . . .
C44 C 0.17812(13) 0.4451(4) 0.59765(11) 0.0513(7) Uani 1 1 d . . . . .
C40 C 0.52955(14) 0.4481(5) 0.77988(11) 0.0570(8) Uani 1 1 d . . . . .
C49 C 0.14134(13) 0.5366(4) 0.61760(11) 0.0540(7) Uani 1 1 d . . . . .
H49 H 0.151624 0.643016 0.626576 0.065 Uiso 1 1 calc R U . . .
C18 C 0.17993(14) 0.6219(4) 0.51144(11) 0.0545(7) Uani 1 1 d . . . . .
F18 F 0.14817(13) 1.2736(5) 0.3877(2) 0.165(2) Uani 1 1 d . . . . .
C53 C 0.25118(14) 1.0279(4) 0.42504(13) 0.0596(8) Uani 1 1 d . . . . .
H53 H 0.253849 1.073924 0.454536 0.072 Uiso 1 1 calc R U . . .
C10 C 0.46581(12) 0.5329(4) 0.62652(10) 0.0462(6) Uani 1 1 d . . . . .
C6 C 0.29638(13) 0.7796(4) 0.46262(10) 0.0484(6) Uani 1 1 d . . . . .
C35 C 0.52683(13) 0.5521(4) 0.62529(10) 0.0480(6) Uani 1 1 d . . . . .
F4 F 0.5576(2) 0.4773(5) 0.85947(9) 0.1619(19) Uani 1 1 d . . . . .
C1 C 0.37805(13) 0.4639(4) 0.65419(9) 0.0476(6) Uani 1 1 d . . . . .
C30 C 0.52972(13) 0.6075(3) 0.58272(11) 0.0477(7) Uani 1 1 d . . . . .
C28 C 0.51190(14) 0.8016(4) 0.46520(11) 0.0550(7) Uani 1 1 d . . . . .
H28A H 0.534932 0.702311 0.470211 0.066 Uiso 1 1 calc R U . . .
H28B H 0.533224 0.884789 0.485469 0.066 Uiso 1 1 calc R U . . .
F1 F 0.59494(19) 0.0185(4) 0.71632(14) 0.1379(14) Uani 1 1 d . . . . .
F5 F 0.51147(17) 0.6667(6) 0.82275(12) 0.1480(18) Uani 1 1 d . . . . .
C11 C 0.43788(13) 0.4715(4) 0.66038(10) 0.0486(6) Uani 1 1 d . . . . .
C36 C 0.47585(13) 0.4094(4) 0.70286(10) 0.0498(7) Uani 1 1 d . . . . .
C34 C 0.57960(13) 0.5277(5) 0.66249(12) 0.0597(8) Uani 1 1 d . . . . .
H34A H 0.587861 0.412417 0.666752 0.072 Uiso 0.768(7) 1 calc R U P B 1
H34B H 0.572830 0.571527 0.691783 0.072 Uiso 0.768(7) 1 calc R U P B 1
H34C H 0.583095 0.617740 0.684334 0.072 Uiso 0.232(7) 1 calc R U P B 2
H34D H 0.574663 0.429046 0.679499 0.072 Uiso 0.232(7) 1 calc R U P B 2
C12 C 0.34498(14) 0.4007(4) 0.68666(11) 0.0541(7) Uani 1 1 d . . . . .
C39 C 0.55056(15) 0.2936(5) 0.78173(11) 0.0608(8) Uani 1 1 d . . . . .
H39 H 0.575575 0.254656 0.808609 0.073 Uiso 1 1 calc R U . . .
C24 C 0.40271(14) 0.8223(4) 0.45164(10) 0.0487(6) Uani 1 1 d . . . . .
F6 F 0.59618(18) 0.6263(6) 0.82099(16) 0.1554(18) Uani 1 1 d . . . . .
C25 C 0.39865(16) 0.9148(4) 0.40789(11) 0.0570(8) Uani 1 1 d . . . . .
H25A H 0.372052 1.006187 0.407442 0.068 Uiso 1 1 calc R U . . .
H25B H 0.383084 0.845712 0.381271 0.068 Uiso 1 1 calc R U . . .
C48 C 0.08925(14) 0.4735(5) 0.62463(12) 0.0616(8) Uani 1 1 d . . . . .
C37 C 0.49667(16) 0.2549(4) 0.70473(11) 0.0577(8) Uani 1 1 d . . . . .
H37 H 0.484985 0.186963 0.678985 0.069 Uiso 1 1 calc R U . . .
C31 C 0.58530(14) 0.6340(4) 0.56666(13) 0.0560(8) Uani 1 1 d . . . . .
H31A H 0.582688 0.582247 0.536451 0.067 Uiso 0.768(7) 1 calc R U P B 1
H31B H 0.590860 0.749663 0.562711 0.067 Uiso 0.768(7) 1 calc R U P B 1
H31C H 0.583337 0.732035 0.547932 0.067 Uiso 0.232(7) 1 calc R U P B 2
H31D H 0.594310 0.542415 0.548408 0.067 Uiso 0.232(7) 1 calc R U P B 2
F2 F 0.5198(2) -0.0717(4) 0.7266(2) 0.1585(19) Uani 1 1 d . . . . .
C38 C 0.53422(16) 0.1968(4) 0.74337(12) 0.0611(8) Uani 1 1 d . . . . .
C52 C 0.27038(14) 0.8742(4) 0.42075(11) 0.0535(7) Uani 1 1 d . . . . .
F8 F 0.0140(6) 0.5121(19) 0.6629(4) 0.133(3) Uani 0.396(5) 1 d . U P A 1
C17 C 0.28832(14) 0.4100(4) 0.66697(11) 0.0511(7) Uani 1 1 d . . . . .
C57 C 0.26558(17) 0.8100(5) 0.37727(11) 0.0634(9) Uani 1 1 d . . . . .
H57 H 0.278126 0.703951 0.373989 0.076 Uiso 1 1 calc R U . . .
F16 F 0.2107(2) 1.3748(4) 0.35649(18) 0.166(2) Uani 1 1 d . . . . .
C55 C 0.22423(18) 1.0525(6) 0.34302(15) 0.0775(12) Uani 1 1 d . . . . .
H55 H 0.209064 1.114541 0.316618 0.093 Uiso 1 1 calc R U . . .
C47 C 0.07371(17) 0.3189(5) 0.61214(16) 0.0742(11) Uani 1 1 d . . . . .
H47 H 0.038380 0.275547 0.617209 0.089 Uiso 1 1 calc R U . . .
C13 C 0.36716(17) 0.3364(7) 0.73424(13) 0.0794(12) Uani 1 1 d . . . . .
H13A H 0.379334 0.425926 0.755666 0.095 Uiso 0.551(9) 1 calc R U P C 1
H13B H 0.401410 0.268299 0.734243 0.095 Uiso 0.551(9) 1 calc R U P C 1
H13C H 0.400975 0.398808 0.750095 0.095 Uiso 0.449(9) 1 calc R U P C 2
H13D H 0.379008 0.223660 0.732818 0.095 Uiso 0.449(9) 1 calc R U P C 2
C54 C 0.22791(16) 1.1148(5) 0.38577(17) 0.0717(11) Uani 1 1 d . . . . .
C22 C 0.15716(16) 0.7486(6) 0.43324(13) 0.0736(11) Uani 1 1 d . . . . .
H22A H 0.150332 0.864869 0.433625 0.088 Uiso 0.615(8) 1 calc R U P D 1
H22B H 0.175202 0.724316 0.406826 0.088 Uiso 0.615(8) 1 calc R U P D 1
H22C H 0.161754 0.676548 0.407921 0.088 Uiso 0.385(8) 1 calc R U P D 2
H22D H 0.165832 0.858677 0.424840 0.088 Uiso 0.385(8) 1 calc R U P D 2
C19A C 0.1156(18) 0.592(6) 0.5082(13) 0.0754(19) Uani 0.385(8) 1 d . U P D 2
H19A H 0.110824 0.494522 0.525938 0.090 Uiso 0.385(8) 1 calc R U P D 2
H19B H 0.098848 0.682105 0.522343 0.090 Uiso 0.385(8) 1 calc R U P D 2
C26 C 0.46005(18) 0.9759(5) 0.40462(14) 0.0705(10) Uani 1 1 d . . . . .
H26A H 0.459013 1.014089 0.373019 0.085 Uiso 1 1 calc R U . . .
H26B H 0.470259 1.067518 0.425636 0.085 Uiso 1 1 calc R U . . .
C45 C 0.16265(18) 0.2897(5) 0.58520(18) 0.0793(12) Uani 1 1 d . . . . .
H45 H 0.187763 0.224801 0.571880 0.095 Uiso 1 1 calc R U . . .
F12A F 0.0396(6) 0.0397(14) 0.5653(5) 0.167(4) Uani 0.581(9) 1 d D U P E 2
C43 C 0.5580(2) 0.0328(6) 0.74380(16) 0.0858(13) Uani 1 1 d . . . . .
C27 C 0.50556(18) 0.8525(5) 0.41628(14) 0.0702(10) Uani 1 1 d . . . . .
H27A H 0.542852 0.895539 0.411355 0.084 Uiso 1 1 calc R U . . .
H27B H 0.495281 0.759292 0.395891 0.084 Uiso 1 1 calc R U . . .
C16 C 0.24084(16) 0.3595(6) 0.69113(12) 0.0668(9) Uani 1 1 d . . . . .
H16A H 0.224751 0.255487 0.679079 0.080 Uiso 0.551(9) 1 calc R U P C 1
H16B H 0.209189 0.439005 0.685684 0.080 Uiso 0.551(9) 1 calc R U P C 1
H16C H 0.220734 0.455046 0.699532 0.080 Uiso 0.449(9) 1 calc R U P C 2
H16D H 0.212158 0.293672 0.670172 0.080 Uiso 0.449(9) 1 calc R U P C 2
C42 C 0.54755(19) 0.5534(6) 0.82097(13) 0.0756(11) Uani 1 1 d . . . . .
F13 F 0.2344(8) 0.674(3) 0.2920(5) 0.149(3) Uani 0.396(5) 1 d . U P A 1
C56 C 0.2427(2) 0.8989(5) 0.33839(14) 0.0750(11) Uani 1 1 d . . . . .
C59 C 0.2037(2) 1.2767(6) 0.3910(2) 0.0951(16) Uani 1 1 d . . . . .
F14 F 0.2697(7) 0.894(2) 0.2684(4) 0.153(3) Uani 0.396(5) 1 d . U P A 1
C46 C 0.1105(2) 0.2287(6) 0.5921(2) 0.0962(16) Uani 1 1 d . . . . .
F9A F 0.0630(3) 0.5124(10) 0.69596(19) 0.137(2) Uani 0.604(5) 1 d . U P A 2
C58 C 0.2396(3) 0.8258(10) 0.29223(17) 0.112(2) Uani 1 1 d . . . . .
C51A C 0.0525(4) 0.5553(11) 0.6509(3) 0.069(2) Uani 0.604(5) 1 d . U P A 2
C21 C 0.1005(3) 0.6625(13) 0.4277(3) 0.0764(16) Uani 0.615(8) 1 d . U P D 1
H21A H 0.072611 0.706251 0.401140 0.092 Uiso 0.615(8) 1 calc R U P D 1
H21B H 0.106059 0.547907 0.422080 0.092 Uiso 0.615(8) 1 calc R U P D 1
F15 F 0.1829(7) 0.853(2) 0.2648(4) 0.152(3) Uani 0.396(5) 1 d . U P A 1
C32 C 0.63584(19) 0.5694(7) 0.59938(18) 0.0618(11) Uani 0.768(7) 1 d . U P B 1
H32A H 0.671930 0.613097 0.592230 0.074 Uiso 0.768(7) 1 calc R U P B 1
H32B H 0.636835 0.452103 0.596356 0.074 Uiso 0.768(7) 1 calc R U P B 1
C15 C 0.2673(4) 0.3458(16) 0.7444(3) 0.0762(19) Uani 0.551(9) 1 d . U P C 1
H15A H 0.278894 0.452448 0.757313 0.091 Uiso 0.551(9) 1 calc R U P C 1
H15B H 0.238144 0.301536 0.760564 0.091 Uiso 0.551(9) 1 calc R U P C 1
C33 C 0.6322(2) 0.6139(8) 0.64874(18) 0.0619(12) Uani 0.768(7) 1 d . U P B 1
H33A H 0.627707 0.730617 0.651102 0.074 Uiso 0.768(7) 1 calc R U P B 1
H33B H 0.668455 0.582237 0.669997 0.074 Uiso 0.768(7) 1 calc R U P B 1
C20 C 0.0779(3) 0.6833(13) 0.4702(2) 0.0779(15) Uani 0.615(8) 1 d . U P D 1
H20A H 0.037313 0.646071 0.465171 0.093 Uiso 0.615(8) 1 calc R U P D 1
H20B H 0.078890 0.797323 0.478785 0.093 Uiso 0.615(8) 1 calc R U P D 1
C14 C 0.3197(3) 0.2371(14) 0.7509(3) 0.0760(19) Uani 0.551(9) 1 d . U P C 1
H14A H 0.310642 0.138936 0.732442 0.091 Uiso 0.551(9) 1 calc R U P C 1
H14B H 0.332478 0.207267 0.783581 0.091 Uiso 0.551(9) 1 calc R U P C 1
F10 F 0.1321(8) -0.0435(14) 0.5823(9) 0.168(4) Uani 0.419(9) 1 d . U P E 1
F9 F 0.0119(3) 0.6652(12) 0.6044(3) 0.115(2) Uani 0.396(5) 1 d . U P A 1
C50 C 0.0968(15) 0.061(8) 0.5800(11) 0.151(4) Uani 0.419(9) 1 d D U P E 1
C20A C 0.0829(4) 0.571(2) 0.4597(4) 0.0767(16) Uani 0.385(8) 1 d . U P D 2
H20C H 0.041552 0.545708 0.458142 0.092 Uiso 0.385(8) 1 calc R U P D 2
H20D H 0.100425 0.488444 0.443077 0.092 Uiso 0.385(8) 1 calc R U P D 2
C19 C 0.1185(11) 0.579(3) 0.5116(8) 0.0758(17) Uani 0.615(8) 1 d . U P D 1
H19C H 0.108925 0.605968 0.541552 0.091 Uiso 0.615(8) 1 calc R U P D 1
H19D H 0.112062 0.463637 0.506020 0.091 Uiso 0.615(8) 1 calc R U P D 1
C21A C 0.0910(5) 0.738(2) 0.4420(5) 0.0767(19) Uani 0.385(8) 1 d . U P D 2
H21C H 0.085102 0.818577 0.464775 0.092 Uiso 0.385(8) 1 calc R U P D 2
H21D H 0.062795 0.757761 0.413006 0.092 Uiso 0.385(8) 1 calc R U P D 2
C32A C 0.6338(7) 0.652(3) 0.6150(6) 0.0615(18) Uani 0.232(7) 1 d . U P B 2
H32C H 0.672805 0.662299 0.607837 0.074 Uiso 0.232(7) 1 calc R U P B 2
H32D H 0.625836 0.749821 0.631055 0.074 Uiso 0.232(7) 1 calc R U P B 2
C33A C 0.6332(7) 0.516(3) 0.6450(6) 0.0619(18) Uani 0.232(7) 1 d . U P B 2
H33C H 0.667374 0.517910 0.670604 0.074 Uiso 0.232(7) 1 calc R U P B 2
H33D H 0.633867 0.414979 0.627755 0.074 Uiso 0.232(7) 1 calc R U P B 2
C14A C 0.3154(4) 0.3512(17) 0.7606(3) 0.0760(19) Uani 0.449(9) 1 d . U P C 2
H14C H 0.326631 0.304024 0.791661 0.091 Uiso 0.449(9) 1 calc R U P C 2
H14D H 0.305485 0.464619 0.763891 0.091 Uiso 0.449(9) 1 calc R U P C 2
C15A C 0.2655(5) 0.2655(19) 0.7337(4) 0.077(2) Uani 0.449(9) 1 d . U P C 2
H15C H 0.235621 0.250839 0.752234 0.092 Uiso 0.449(9) 1 calc R U P C 2
H15D H 0.277837 0.159058 0.725066 0.092 Uiso 0.449(9) 1 calc R U P C 2
F14A F 0.2901(3) 0.7653(13) 0.2861(2) 0.143(2) Uani 0.604(5) 1 d . U P A 2
F15A F 0.2143(6) 0.9206(12) 0.2596(2) 0.163(3) Uani 0.604(5) 1 d . U P A 2
F13A F 0.2046(4) 0.6951(17) 0.2872(3) 0.143(3) Uani 0.604(5) 1 d . U P A 2
C51 C 0.0444(7) 0.610(2) 0.6337(6) 0.078(3) Uani 0.396(5) 1 d . U P A 1
F7 F 0.0697(8) 0.685(2) 0.6691(5) 0.119(3) Uani 0.396(5) 1 d . U P A 1
F8A F -0.0021(2) 0.5218(10) 0.6393(2) 0.109(2) Uani 0.604(5) 1 d . U P A 2
F10A F 0.1163(5) -0.0334(11) 0.6184(6) 0.191(4) Uani 0.581(9) 1 d D U P E 2
F11A F 0.1235(6) 0.0013(12) 0.5476(5) 0.173(4) Uani 0.581(9) 1 d . U P E 2
F11 F 0.0745(8) 0.0690(14) 0.5361(7) 0.184(4) Uani 0.419(9) 1 d D U P E 1
F12 F 0.0476(12) 0.005(2) 0.5878(8) 0.174(4) Uani 0.419(9) 1 d D U P E 1
C50A C 0.0958(9) 0.056(6) 0.5820(10) 0.151(3) Uani 0.581(9) 1 d D U P E 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 1.867(2) . ?
Ni1 N2 1.841(2) . ?
Ni1 N4 1.870(2) . ?
Ni1 N3 1.836(3) . ?
N1 C5 1.399(4) . ?
N1 C4 1.373(4) . ?
N2 C8 1.386(4) . ?
N2 C7 1.349(4) . ?
N4 C2 1.371(4) . ?
N4 C1 1.399(4) . ?
N3 C9 1.394(4) . ?
N3 C10 1.355(4) . ?
C5 C23 1.455(4) . ?
C5 C6 1.394(4) . ?
C8 C9 1.390(4) . ?
C8 C29 1.428(4) . ?
C4 C3 1.410(4) . ?
C4 C18 1.461(4) . ?
C3 C2 1.397(4) . ?
C3 C44 1.489(4) . ?
C23 C18 1.351(5) . ?
C23 C22 1.509(4) . ?
F17 C59 1.294(6) . ?
C9 C30 1.426(4) . ?
C41 H41 0.9500 . ?
C41 C40 1.376(5) . ?
C41 C36 1.389(5) . ?
F3 C43 1.296(5) . ?
C7 C6 1.415(4) . ?
C7 C24 1.460(4) . ?
F7A C51A 1.403(15) . ?
C29 C28 1.491(4) . ?
C29 C24 1.373(4) . ?
C2 C17 1.464(4) . ?
C44 C49 1.382(5) . ?
C44 C45 1.384(5) . ?
C40 C39 1.386(5) . ?
C40 C42 1.498(5) . ?
C49 H49 0.9500 . ?
C49 C48 1.394(5) . ?
C18 C19A 1.52(4) . ?
C18 C19 1.50(3) . ?
F18 C59 1.295(6) . ?
C53 H53 0.9500 . ?
C53 C52 1.383(5) . ?
C53 C54 1.392(5) . ?
C10 C35 1.458(4) . ?
C10 C11 1.412(4) . ?
C6 C52 1.499(4) . ?
C35 C30 1.365(4) . ?
C35 C34 1.502(4) . ?
F4 C42 1.291(5) . ?
C1 C11 1.388(4) . ?
C1 C12 1.462(4) . ?
C30 C31 1.503(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.497(5) . ?
F1 C43 1.318(6) . ?
F5 C42 1.285(5) . ?
C11 C36 1.486(4) . ?
C36 C37 1.384(5) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
C34 C33 1.564(6) . ?
C34 C33A 1.469(16) . ?
C12 C17 1.348(5) . ?
C12 C13 1.507(5) . ?
C39 H39 0.9500 . ?
C39 C38 1.391(5) . ?
C24 C25 1.503(4) . ?
F6 C42 1.301(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.560(5) . ?
C48 C47 1.379(6) . ?
C48 C51A 1.456(9) . ?
C48 C51 1.617(18) . ?
C37 H37 0.9500 . ?
C37 C38 1.389(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 H31C 0.9900 . ?
C31 H31D 0.9900 . ?
C31 C32 1.480(6) . ?
C31 C32A 1.652(17) . ?
F2 C43 1.288(7) . ?
C38 C43 1.486(6) . ?
C52 C57 1.386(5) . ?
F8 C51 1.48(2) . ?
C17 C16 1.512(4) . ?
C57 H57 0.9500 . ?
C57 C56 1.391(5) . ?
F16 C59 1.352(7) . ?
C55 H55 0.9500 . ?
C55 C54 1.363(7) . ?
C55 C56 1.377(7) . ?
C47 H47 0.9500 . ?
C47 C46 1.378(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 H13C 0.9900 . ?
C13 H13D 0.9900 . ?
C13 C14 1.558(9) . ?
C13 C14A 1.589(10) . ?
C54 C59 1.495(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 H22C 0.9900 . ?
C22 H22D 0.9900 . ?
C22 C21 1.498(8) . ?
C22 C21A 1.636(12) . ?
C19A H19A 0.9900 . ?
C19A H19B 0.9900 . ?
C19A C20A 1.50(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.481(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.387(6) . ?
F12A C50A 1.325(12) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C15 1.587(10) . ?
C16 C15A 1.505(12) . ?
F13 C58 1.28(2) . ?
C56 C58 1.494(7) . ?
F14 C58 1.242(13) . ?
C46 C50 1.47(7) . ?
C46 C50A 1.50(5) . ?
F9A C51A 1.363(11) . ?
C58 F15 1.435(16) . ?
C58 F14A 1.342(10) . ?
C58 F15A 1.302(10) . ?
C58 F13A 1.363(14) . ?
C51A F8A 1.293(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C20 1.483(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.536(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.516(16) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.65(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
F10 C50 1.20(7) . ?
F9 C51 1.137(18) . ?
C50 F11 1.308(18) . ?
C50 F12 1.320(15) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C20A C21A 1.52(2) . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C21A H21C 0.9900 . ?
C21A H21D 0.9900 . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C32A C33A 1.45(3) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C14A C15A 1.47(2) . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C51 F7 1.27(2) . ?
F10A C50A 1.328(16) . ?
F11A C50A 1.40(4) . ?

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 N4 96.43(11) . . ?
N2 Ni1 N1 90.61(11) . . ?
N2 Ni1 N4 172.96(10) . . ?
N3 Ni1 N1 172.98(10) . . ?
N3 Ni1 N2 82.39(11) . . ?
N3 Ni1 N4 90.58(11) . . ?
C5 N1 Ni1 127.4(2) . . ?
C4 N1 Ni1 125.4(2) . . ?
C4 N1 C5 107.1(2) . . ?
C8 N2 Ni1 116.96(19) . . ?
C7 N2 Ni1 134.4(2) . . ?
C7 N2 C8 108.4(2) . . ?
C2 N4 Ni1 125.3(2) . . ?
C2 N4 C1 107.6(2) . . ?
C1 N4 Ni1 127.02(19) . . ?
C9 N3 Ni1 117.0(2) . . ?
C10 N3 Ni1 134.7(2) . . ?
C10 N3 C9 108.2(2) . . ?
N1 C5 C23 108.5(2) . . ?
C6 C5 N1 124.9(3) . . ?
C6 C5 C23 126.6(3) . . ?
N2 C8 C9 112.0(2) . . ?
N2 C8 C29 109.1(3) . . ?
C9 C8 C29 138.7(3) . . ?
N1 C4 C3 123.5(3) . . ?
N1 C4 C18 109.3(3) . . ?
C3 C4 C18 127.1(3) . . ?
C4 C3 C44 117.0(3) . . ?
C2 C3 C4 124.8(3) . . ?
C2 C3 C44 118.0(3) . . ?
C5 C23 C22 128.8(3) . . ?
C18 C23 C5 107.8(3) . . ?
C18 C23 C22 123.2(3) . . ?
N3 C9 C30 108.7(3) . . ?
C8 C9 N3 111.5(3) . . ?
C8 C9 C30 139.6(3) . . ?
C40 C41 H41 119.6 . . ?
C40 C41 C36 120.9(3) . . ?
C36 C41 H41 119.6 . . ?
N2 C7 C6 120.0(3) . . ?
N2 C7 C24 108.4(3) . . ?
C6 C7 C24 131.6(3) . . ?
C8 C29 C28 129.0(3) . . ?
C24 C29 C8 106.7(3) . . ?
C24 C29 C28 124.2(3) . . ?
N4 C2 C3 124.0(3) . . ?
N4 C2 C17 109.1(3) . . ?
C3 C2 C17 126.9(3) . . ?
C49 C44 C3 122.1(3) . . ?
C49 C44 C45 119.0(3) . . ?
C45 C44 C3 119.0(3) . . ?
C41 C40 C39 121.2(3) . . ?
C41 C40 C42 120.1(3) . . ?
C39 C40 C42 118.7(3) . . ?
C44 C49 H49 119.8 . . ?
C44 C49 C48 120.4(3) . . ?
C48 C49 H49 119.8 . . ?
C4 C18 C19A 133.1(13) . . ?
C4 C18 C19 127.9(8) . . ?
C23 C18 C4 107.3(3) . . ?
C23 C18 C19A 119.6(13) . . ?
C23 C18 C19 124.8(8) . . ?
C52 C53 H53 120.3 . . ?
C52 C53 C54 119.4(4) . . ?
C54 C53 H53 120.3 . . ?
N3 C10 C35 108.3(3) . . ?
N3 C10 C11 119.8(3) . . ?
C11 C10 C35 131.9(3) . . ?
C5 C6 C7 122.2(3) . . ?
C5 C6 C52 119.7(3) . . ?
C7 C6 C52 118.1(3) . . ?
C10 C35 C34 129.8(3) . . ?
C30 C35 C10 107.4(3) . . ?
C30 C35 C34 122.7(3) . . ?
N4 C1 C12 108.0(3) . . ?
C11 C1 N4 125.5(3) . . ?
C11 C1 C12 126.6(3) . . ?
C9 C30 C31 128.7(3) . . ?
C35 C30 C9 107.3(3) . . ?
C35 C30 C31 124.0(3) . . ?
C29 C28 H28A 109.2 . . ?
C29 C28 H28B 109.2 . . ?
C29 C28 C27 112.0(3) . . ?
H28A C28 H28B 107.9 . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
C10 C11 C36 116.6(3) . . ?
C1 C11 C10 122.3(3) . . ?
C1 C11 C36 121.1(3) . . ?
C41 C36 C11 121.3(3) . . ?
C37 C36 C41 118.0(3) . . ?
C37 C36 C11 120.7(3) . . ?
C35 C34 H34A 109.9 . . ?
C35 C34 H34B 109.9 . . ?
C35 C34 H34C 109.0 . . ?
C35 C34 H34D 109.0 . . ?
C35 C34 C33 109.1(3) . . ?
H34A C34 H34B 108.3 . . ?
H34C C34 H34D 107.8 . . ?
C33 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
C33A C34 C35 113.1(7) . . ?
C33A C34 H34C 109.0 . . ?
C33A C34 H34D 109.0 . . ?
C1 C12 C13 128.5(3) . . ?
C17 C12 C1 107.9(3) . . ?
C17 C12 C13 123.5(3) . . ?
C40 C39 H39 120.7 . . ?
C40 C39 C38 118.6(3) . . ?
C38 C39 H39 120.7 . . ?
C7 C24 C25 130.4(3) . . ?
C29 C24 C7 107.3(3) . . ?
C29 C24 C25 122.3(3) . . ?
C24 C25 H25A 109.8 . . ?
C24 C25 H25B 109.8 . . ?
C24 C25 C26 109.3(3) . . ?
H25A C25 H25B 108.3 . . ?
C26 C25 H25A 109.8 . . ?
C26 C25 H25B 109.8 . . ?
C49 C48 C51A 123.0(5) . . ?
C49 C48 C51 112.6(7) . . ?
C47 C48 C49 120.7(4) . . ?
C47 C48 C51A 115.7(4) . . ?
C47 C48 C51 124.2(7) . . ?
C36 C37 H37 119.2 . . ?
C36 C37 C38 121.6(3) . . ?
C38 C37 H37 119.2 . . ?
C30 C31 H31A 109.2 . . ?
C30 C31 H31B 109.2 . . ?
C30 C31 H31C 111.1 . . ?
C30 C31 H31D 111.1 . . ?
C30 C31 C32A 103.3(6) . . ?
H31A C31 H31B 107.9 . . ?
H31C C31 H31D 109.1 . . ?
C32 C31 C30 112.0(3) . . ?
C32 C31 H31A 109.2 . . ?
C32 C31 H31B 109.2 . . ?
C32A C31 H31C 111.1 . . ?
C32A C31 H31D 111.1 . . ?
C39 C38 C43 119.6(3) . . ?
C37 C38 C39 119.8(3) . . ?
C37 C38 C43 120.6(3) . . ?
C53 C52 C6 120.2(3) . . ?
C53 C52 C57 118.9(3) . . ?
C57 C52 C6 120.8(3) . . ?
C2 C17 C16 129.7(3) . . ?
C12 C17 C2 107.4(3) . . ?
C12 C17 C16 122.9(3) . . ?
C52 C57 H57 119.6 . . ?
C52 C57 C56 120.9(4) . . ?
C56 C57 H57 119.6 . . ?
C54 C55 H55 120.3 . . ?
C54 C55 C56 119.5(4) . . ?
C56 C55 H55 120.3 . . ?
C48 C47 H47 120.7 . . ?
C46 C47 C48 118.5(3) . . ?
C46 C47 H47 120.7 . . ?
C12 C13 H13A 109.4 . . ?
C12 C13 H13B 109.4 . . ?
C12 C13 H13C 110.4 . . ?
C12 C13 H13D 110.4 . . ?
C12 C13 C14 111.0(4) . . ?
C12 C13 C14A 106.5(4) . . ?
H13A C13 H13B 108.0 . . ?
H13C C13 H13D 108.6 . . ?
C14 C13 H13A 109.4 . . ?
C14 C13 H13B 109.4 . . ?
C14A C13 H13C 110.4 . . ?
C14A C13 H13D 110.4 . . ?
C53 C54 C59 118.9(5) . . ?
C55 C54 C53 121.5(4) . . ?
C55 C54 C59 119.6(4) . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 110.2 . . ?
C23 C22 H22D 110.2 . . ?
C23 C22 C21A 107.6(5) . . ?
H22A C22 H22B 108.0 . . ?
H22C C22 H22D 108.5 . . ?
C21 C22 C23 110.9(4) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21A C22 H22C 110.2 . . ?
C21A C22 H22D 110.2 . . ?
C18 C19A H19A 109.0 . . ?
C18 C19A H19B 109.0 . . ?
H19A C19A H19B 107.8 . . ?
C20A C19A C18 113(3) . . ?
C20A C19A H19A 109.0 . . ?
C20A C19A H19B 109.0 . . ?
C25 C26 H26A 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 C25 113.2(3) . . ?
C27 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.1(4) . . ?
C46 C45 H45 120.0 . . ?
F3 C43 F1 107.1(4) . . ?
F3 C43 C38 114.3(4) . . ?
F1 C43 C38 112.1(4) . . ?
F2 C43 F3 108.1(5) . . ?
F2 C43 F1 101.0(5) . . ?
F2 C43 C38 113.2(4) . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C26 C27 C28 110.5(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
C17 C16 H16A 110.0 . . ?
C17 C16 H16B 110.0 . . ?
C17 C16 H16C 109.5 . . ?
C17 C16 H16D 109.5 . . ?
C17 C16 C15 108.6(5) . . ?
H16A C16 H16B 108.4 . . ?
H16C C16 H16D 108.1 . . ?
C15 C16 H16A 110.0 . . ?
C15 C16 H16B 110.0 . . ?
C15A C16 C17 110.6(5) . . ?
C15A C16 H16C 109.5 . . ?
C15A C16 H16D 109.5 . . ?
F4 C42 C40 113.8(4) . . ?
F4 C42 F6 103.4(4) . . ?
F5 C42 C40 113.0(3) . . ?
F5 C42 F4 109.4(4) . . ?
F5 C42 F6 104.1(5) . . ?
F6 C42 C40 112.3(4) . . ?
C57 C56 C58 118.9(5) . . ?
C55 C56 C57 119.7(4) . . ?
C55 C56 C58 121.4(4) . . ?
F17 C59 F18 110.5(6) . . ?
F17 C59 F16 103.7(4) . . ?
F17 C59 C54 114.7(4) . . ?
F18 C59 F16 103.6(5) . . ?
F18 C59 C54 112.1(4) . . ?
F16 C59 C54 111.5(5) . . ?
C47 C46 C45 121.3(4) . . ?
C47 C46 C50 120.3(17) . . ?
C47 C46 C50A 118.3(14) . . ?
C45 C46 C50 118.3(17) . . ?
C45 C46 C50A 120.1(13) . . ?
F13 C58 C56 113.6(9) . . ?
F13 C58 F15 94.6(11) . . ?
F14 C58 F13 121.4(13) . . ?
F14 C58 C56 114.2(8) . . ?
F14 C58 F15 100.2(10) . . ?
F15 C58 C56 108.8(8) . . ?
F14A C58 C56 113.8(5) . . ?
F14A C58 F13A 102.4(9) . . ?
F15A C58 C56 111.4(7) . . ?
F15A C58 F14A 114.4(8) . . ?
F15A C58 F13A 103.6(8) . . ?
F13A C58 C56 110.3(6) . . ?
F7A C51A C48 110.7(7) . . ?
F9A C51A F7A 103.4(8) . . ?
F9A C51A C48 113.4(8) . . ?
F8A C51A F7A 113.2(9) . . ?
F8A C51A C48 115.2(7) . . ?
F8A C51A F9A 100.1(7) . . ?
C22 C21 H21A 110.0 . . ?
C22 C21 H21B 110.0 . . ?
H21A C21 H21B 108.4 . . ?
C20 C21 C22 108.6(7) . . ?
C20 C21 H21A 110.0 . . ?
C20 C21 H21B 110.0 . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C31 C32 C33 110.2(4) . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 H32A 109.6 . . ?
C33 C32 H32B 109.6 . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
C14 C15 C16 108.3(8) . . ?
C14 C15 H15A 110.0 . . ?
C14 C15 H15B 110.0 . . ?
C34 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
C32 C33 C34 110.0(4) . . ?
C32 C33 H33A 109.7 . . ?
C32 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C21 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
C21 C20 C19 108.7(13) . . ?
H20A C20 H20B 108.3 . . ?
C19 C20 H20A 109.9 . . ?
C19 C20 H20B 109.9 . . ?
C13 C14 H14A 110.7 . . ?
C13 C14 H14B 110.7 . . ?
C15 C14 C13 105.0(8) . . ?
C15 C14 H14A 110.7 . . ?
C15 C14 H14B 110.7 . . ?
H14A C14 H14B 108.8 . . ?
F10 C50 C46 125(2) . . ?
F10 C50 F11 103(4) . . ?
F10 C50 F12 110(5) . . ?
F11 C50 C46 103(4) . . ?
F11 C50 F12 90(2) . . ?
F12 C50 C46 117(5) . . ?
C19A C20A H20C 112.0 . . ?
C19A C20A H20D 112.0 . . ?
C19A C20A C21A 99(2) . . ?
H20C C20A H20D 109.7 . . ?
C21A C20A H20C 112.0 . . ?
C21A C20A H20D 112.0 . . ?
C18 C19 C20 106.5(15) . . ?
C18 C19 H19C 110.4 . . ?
C18 C19 H19D 110.4 . . ?
C20 C19 H19C 110.4 . . ?
C20 C19 H19D 110.4 . . ?
H19C C19 H19D 108.6 . . ?
C22 C21A H21C 110.2 . . ?
C22 C21A H21D 110.2 . . ?
C20A C21A C22 107.4(11) . . ?
C20A C21A H21C 110.2 . . ?
C20A C21A H21D 110.2 . . ?
H21C C21A H21D 108.5 . . ?
C31 C32A H32C 109.2 . . ?
C31 C32A H32D 109.2 . . ?
H32C C32A H32D 107.9 . . ?
C33A C32A C31 111.9(14) . . ?
C33A C32A H32C 109.2 . . ?
C33A C32A H32D 109.2 . . ?
C34 C33A H33C 110.4 . . ?
C34 C33A H33D 110.4 . . ?
C32A C33A C34 106.4(15) . . ?
C32A C33A H33C 110.4 . . ?
C32A C33A H33D 110.4 . . ?
H33C C33A H33D 108.6 . . ?
C13 C14A H14C 110.2 . . ?
C13 C14A H14D 110.2 . . ?
H14C C14A H14D 108.5 . . ?
C15A C14A C13 107.6(10) . . ?
C15A C14A H14C 110.2 . . ?
C15A C14A H14D 110.2 . . ?
C16 C15A H15C 109.8 . . ?
C16 C15A H15D 109.8 . . ?
C14A C15A C16 109.4(10) . . ?
C14A C15A H15C 109.8 . . ?
C14A C15A H15D 109.8 . . ?
H15C C15A H15D 108.2 . . ?
F8 C51 C48 96.9(12) . . ?
F9 C51 C48 121.6(13) . . ?
F9 C51 F8 110.2(14) . . ?
F9 C51 F7 124(2) . . ?
F7 C51 C48 106.2(15) . . ?
F7 C51 F8 89.4(14) . . ?
F12A C50A C46 111(3) . . ?
F12A C50A F10A 114.7(19) . . ?
F12A C50A F11A 106(3) . . ?
F10A C50A C46 111(2) . . ?
F10A C50A F11A 105(3) . . ?
F11A C50A C46 109.8(16) . . ?

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 C23 175.3(2) . . . . ?
Ni1 N1 C5 C6 -3.4(5) . . . . ?
Ni1 N1 C4 C3 5.7(4) . . . . ?
Ni1 N1 C4 C18 -174.8(2) . . . . ?
Ni1 N2 C8 C9 -0.4(3) . . . . ?
Ni1 N2 C8 C29 -176.96(19) . . . . ?
Ni1 N2 C7 C6 -6.4(5) . . . . ?
Ni1 N2 C7 C24 174.9(2) . . . . ?
Ni1 N4 C2 C3 1.1(5) . . . . ?
Ni1 N4 C2 C17 -179.7(2) . . . . ?
Ni1 N4 C1 C11 -1.6(5) . . . . ?
Ni1 N4 C1 C12 179.6(2) . . . . ?
Ni1 N3 C9 C8 2.1(3) . . . . ?
Ni1 N3 C9 C30 178.3(2) . . . . ?
Ni1 N3 C10 C35 -175.8(2) . . . . ?
Ni1 N3 C10 C11 6.2(5) . . . . ?
N1 Ni1 N2 C8 -178.3(2) . . . . ?
N1 Ni1 N2 C7 7.4(3) . . . . ?
N1 Ni1 N4 C2 3.9(3) . . . . ?
N1 Ni1 N4 C1 -177.2(3) . . . . ?
N1 C5 C23 C18 -0.3(4) . . . . ?
N1 C5 C23 C22 -174.8(4) . . . . ?
N1 C5 C6 C7 6.3(5) . . . . ?
N1 C5 C6 C52 -171.4(3) . . . . ?
N1 C4 C3 C2 1.2(5) . . . . ?
N1 C4 C3 C44 -174.6(3) . . . . ?
N1 C4 C18 C23 -1.5(4) . . . . ?
N1 C4 C18 C19A 180(3) . . . . ?
N1 C4 C18 C19 176.8(16) . . . . ?
N2 Ni1 N1 C5 -2.3(3) . . . . ?
N2 Ni1 N1 C4 173.0(3) . . . . ?
N2 Ni1 N3 C9 -1.9(2) . . . . ?
N2 Ni1 N3 C10 174.0(3) . . . . ?
N2 C8 C9 N3 -1.0(4) . . . . ?
N2 C8 C9 C30 -175.4(4) . . . . ?
N2 C8 C29 C28 -177.7(3) . . . . ?
N2 C8 C29 C24 1.8(3) . . . . ?
N2 C7 C6 C5 -1.7(5) . . . . ?
N2 C7 C6 C52 176.0(3) . . . . ?
N2 C7 C24 C29 0.9(3) . . . . ?
N2 C7 C24 C25 -178.7(3) . . . . ?
N4 Ni1 N1 C5 177.6(3) . . . . ?
N4 Ni1 N1 C4 -7.1(3) . . . . ?
N4 Ni1 N3 C9 178.3(2) . . . . ?
N4 Ni1 N3 C10 -5.9(3) . . . . ?
N4 C2 C17 C12 -0.6(4) . . . . ?
N4 C2 C17 C16 177.2(4) . . . . ?
N4 C1 C11 C10 0.4(5) . . . . ?
N4 C1 C11 C36 -177.4(3) . . . . ?
N4 C1 C12 C17 0.9(4) . . . . ?
N4 C1 C12 C13 -178.5(4) . . . . ?
N3 Ni1 N2 C8 1.3(2) . . . . ?
N3 Ni1 N2 C7 -173.0(3) . . . . ?
N3 Ni1 N4 C2 -175.7(3) . . . . ?
N3 Ni1 N4 C1 3.2(3) . . . . ?
N3 C9 C30 C35 -2.6(3) . . . . ?
N3 C9 C30 C31 176.4(3) . . . . ?
N3 C10 C35 C30 -2.0(4) . . . . ?
N3 C10 C35 C34 174.9(3) . . . . ?
N3 C10 C11 C1 -2.4(5) . . . . ?
N3 C10 C11 C36 175.6(3) . . . . ?
C5 N1 C4 C3 -178.2(3) . . . . ?
C5 N1 C4 C18 1.3(3) . . . . ?
C5 C23 C18 C4 1.0(4) . . . . ?
C5 C23 C18 C19A -180(2) . . . . ?
C5 C23 C18 C19 -177.3(15) . . . . ?
C5 C23 C22 C21 158.3(6) . . . . ?
C5 C23 C22 C21A -170.2(8) . . . . ?
C5 C6 C52 C53 77.2(4) . . . . ?
C5 C6 C52 C57 -103.4(4) . . . . ?
C8 N2 C7 C6 179.0(3) . . . . ?
C8 N2 C7 C24 0.3(3) . . . . ?
C8 C9 C30 C35 171.8(4) . . . . ?
C8 C9 C30 C31 -9.1(6) . . . . ?
C8 C29 C28 C27 165.9(3) . . . . ?
C8 C29 C24 C7 -1.6(3) . . . . ?
C8 C29 C24 C25 178.0(3) . . . . ?
C4 N1 C5 C23 -0.7(3) . . . . ?
C4 N1 C5 C6 -179.3(3) . . . . ?
C4 C3 C2 N4 -4.8(5) . . . . ?
C4 C3 C2 C17 176.1(3) . . . . ?
C4 C3 C44 C49 -88.7(4) . . . . ?
C4 C3 C44 C45 90.8(4) . . . . ?
C4 C18 C19A C20A -150.0(14) . . . . ?
C4 C18 C19 C20 167.8(8) . . . . ?
C3 C4 C18 C23 178.0(3) . . . . ?
C3 C4 C18 C19A -1(3) . . . . ?
C3 C4 C18 C19 -3.7(16) . . . . ?
C3 C2 C17 C12 178.6(3) . . . . ?
C3 C2 C17 C16 -3.6(6) . . . . ?
C3 C44 C49 C48 178.8(3) . . . . ?
C3 C44 C45 C46 -178.5(4) . . . . ?
C23 C5 C6 C7 -172.2(3) . . . . ?
C23 C5 C6 C52 10.2(5) . . . . ?
C23 C18 C19A C20A 31(4) . . . . ?
C23 C18 C19 C20 -14(2) . . . . ?
C23 C22 C21 C20 51.9(9) . . . . ?
C23 C22 C21A C20A -53.8(12) . . . . ?
C9 N3 C10 C35 0.3(3) . . . . ?
C9 N3 C10 C11 -177.7(3) . . . . ?
C9 C8 C29 C28 7.2(6) . . . . ?
C9 C8 C29 C24 -173.3(4) . . . . ?
C9 C30 C31 C32 -169.8(4) . . . . ?
C9 C30 C31 C32A 159.5(8) . . . . ?
C41 C40 C39 C38 -0.2(5) . . . . ?
C41 C40 C42 F4 150.3(4) . . . . ?
C41 C40 C42 F5 24.7(6) . . . . ?
C41 C40 C42 F6 -92.7(5) . . . . ?
C41 C36 C37 C38 -0.3(5) . . . . ?
C7 N2 C8 C9 175.3(3) . . . . ?
C7 N2 C8 C29 -1.3(3) . . . . ?
C7 C6 C52 C53 -100.6(4) . . . . ?
C7 C6 C52 C57 78.9(4) . . . . ?
C7 C24 C25 C26 166.7(3) . . . . ?
C29 C8 C9 N3 174.0(3) . . . . ?
C29 C8 C9 C30 -0.4(7) . . . . ?
C29 C28 C27 C26 45.0(4) . . . . ?
C29 C24 C25 C26 -12.8(4) . . . . ?
C2 N4 C1 C11 177.5(3) . . . . ?
C2 N4 C1 C12 -1.3(3) . . . . ?
C2 C3 C44 C49 95.2(4) . . . . ?
C2 C3 C44 C45 -85.4(4) . . . . ?
C2 C17 C16 C15 -161.3(6) . . . . ?
C2 C17 C16 C15A 169.3(8) . . . . ?
C44 C3 C2 N4 171.0(3) . . . . ?
C44 C3 C2 C17 -8.1(5) . . . . ?
C44 C49 C48 C47 0.5(5) . . . . ?
C44 C49 C48 C51A 171.4(6) . . . . ?
C44 C49 C48 C51 -162.7(7) . . . . ?
C44 C45 C46 C47 -1.2(9) . . . . ?
C44 C45 C46 C50 -177.8(14) . . . . ?
C44 C45 C46 C50A -175.3(9) . . . . ?
C40 C41 C36 C11 -178.7(3) . . . . ?
C40 C41 C36 C37 -1.3(5) . . . . ?
C40 C39 C38 C37 -1.3(5) . . . . ?
C40 C39 C38 C43 177.5(4) . . . . ?
C49 C44 C45 C46 1.0(7) . . . . ?
C49 C48 C47 C46 -0.6(6) . . . . ?
C49 C48 C51A F7A 22.3(11) . . . . ?
C49 C48 C51A F9A -93.3(8) . . . . ?
C49 C48 C51A F8A 152.3(7) . . . . ?
C49 C48 C51 F8 -150.8(8) . . . . ?
C49 C48 C51 F9 90.3(15) . . . . ?
C49 C48 C51 F7 -59.4(15) . . . . ?
C18 C4 C3 C2 -178.3(3) . . . . ?
C18 C4 C3 C44 5.9(5) . . . . ?
C18 C23 C22 C21 -15.4(8) . . . . ?
C18 C23 C22 C21A 16.1(9) . . . . ?
C18 C19A C20A C21A -65(3) . . . . ?
C53 C52 C57 C56 0.9(5) . . . . ?
C53 C54 C59 F17 30.6(6) . . . . ?
C53 C54 C59 F18 -96.4(6) . . . . ?
C53 C54 C59 F16 148.0(4) . . . . ?
C10 N3 C9 C8 -174.8(3) . . . . ?
C10 N3 C9 C30 1.4(3) . . . . ?
C10 C35 C30 C9 2.8(3) . . . . ?
C10 C35 C30 C31 -176.3(3) . . . . ?
C10 C35 C34 C33 -162.3(4) . . . . ?
C10 C35 C34 C33A 163.9(10) . . . . ?
C10 C11 C36 C41 92.6(4) . . . . ?
C10 C11 C36 C37 -84.7(4) . . . . ?
C6 C5 C23 C18 178.4(3) . . . . ?
C6 C5 C23 C22 3.9(6) . . . . ?
C6 C7 C24 C29 -177.7(3) . . . . ?
C6 C7 C24 C25 2.7(6) . . . . ?
C6 C52 C57 C56 -178.6(3) . . . . ?
C35 C10 C11 C1 -179.8(3) . . . . ?
C35 C10 C11 C36 -1.9(5) . . . . ?
C35 C30 C31 C32 9.1(5) . . . . ?
C35 C30 C31 C32A -21.6(9) . . . . ?
C35 C34 C33 C32 -48.9(5) . . . . ?
C35 C34 C33A C32A 50.5(17) . . . . ?
C1 N4 C2 C3 -178.0(3) . . . . ?
C1 N4 C2 C17 1.2(3) . . . . ?
C1 C11 C36 C41 -89.4(4) . . . . ?
C1 C11 C36 C37 93.3(4) . . . . ?
C1 C12 C17 C2 -0.2(4) . . . . ?
C1 C12 C17 C16 -178.2(3) . . . . ?
C1 C12 C13 C14 -163.3(6) . . . . ?
C1 C12 C13 C14A 157.4(6) . . . . ?
C30 C35 C34 C33 14.2(5) . . . . ?
C30 C35 C34 C33A -19.6(11) . . . . ?
C30 C31 C32 C33 -44.4(5) . . . . ?
C30 C31 C32A C33A 55.0(16) . . . . ?
C28 C29 C24 C7 177.9(3) . . . . ?
C28 C29 C24 C25 -2.4(5) . . . . ?
C11 C10 C35 C30 175.7(3) . . . . ?
C11 C10 C35 C34 -7.4(6) . . . . ?
C11 C1 C12 C17 -177.9(3) . . . . ?
C11 C1 C12 C13 2.7(6) . . . . ?
C11 C36 C37 C38 177.1(3) . . . . ?
C36 C41 C40 C39 1.6(5) . . . . ?
C36 C41 C40 C42 -179.3(3) . . . . ?
C36 C37 C38 C39 1.6(6) . . . . ?
C36 C37 C38 C43 -177.2(4) . . . . ?
C34 C35 C30 C9 -174.4(3) . . . . ?
C34 C35 C30 C31 6.5(5) . . . . ?
C12 C1 C11 C10 179.1(3) . . . . ?
C12 C1 C11 C36 1.2(5) . . . . ?
C12 C17 C16 C15 16.2(7) . . . . ?
C12 C17 C16 C15A -13.2(9) . . . . ?
C12 C13 C14 C15 -52.8(9) . . . . ?
C12 C13 C14A C15A 56.2(11) . . . . ?
C39 C40 C42 F4 -30.6(6) . . . . ?
C39 C40 C42 F5 -156.1(5) . . . . ?
C39 C40 C42 F6 86.4(5) . . . . ?
C39 C38 C43 F3 12.5(7) . . . . ?
C39 C38 C43 F1 -109.6(5) . . . . ?
C39 C38 C43 F2 136.9(5) . . . . ?
C24 C7 C6 C5 176.7(3) . . . . ?
C24 C7 C6 C52 -5.6(5) . . . . ?
C24 C29 C28 C27 -13.5(5) . . . . ?
C24 C25 C26 C27 45.5(4) . . . . ?
C25 C26 C27 C28 -63.4(4) . . . . ?
C48 C47 C46 C45 1.0(8) . . . . ?
C48 C47 C46 C50 177.5(14) . . . . ?
C48 C47 C46 C50A 175.2(8) . . . . ?
C37 C38 C43 F3 -168.7(5) . . . . ?
C37 C38 C43 F1 69.2(6) . . . . ?
C37 C38 C43 F2 -44.3(6) . . . . ?
C31 C32 C33 C34 66.4(6) . . . . ?
C31 C32A C33A C34 -71.4(18) . . . . ?
C52 C53 C54 C55 -0.8(6) . . . . ?
C52 C53 C54 C59 176.0(3) . . . . ?
C52 C57 C56 C55 -0.3(6) . . . . ?
C52 C57 C56 C58 178.7(5) . . . . ?
C17 C12 C13 C14 17.4(7) . . . . ?
C17 C12 C13 C14A -22.0(8) . . . . ?
C17 C16 C15 C14 -53.5(10) . . . . ?
C17 C16 C15A C14A 48.7(13) . . . . ?
C57 C56 C58 F13 28.8(13) . . . . ?
C57 C56 C58 F14 -116.3(11) . . . . ?
C57 C56 C58 F15 132.7(9) . . . . ?
C57 C56 C58 F14A -52.3(9) . . . . ?
C57 C56 C58 F15A 176.6(8) . . . . ?
C57 C56 C58 F13A 62.1(9) . . . . ?
C55 C54 C59 F17 -152.5(5) . . . . ?
C55 C54 C59 F18 80.5(7) . . . . ?
C55 C54 C59 F16 -35.1(6) . . . . ?
C55 C56 C58 F13 -152.3(10) . . . . ?
C55 C56 C58 F14 62.6(13) . . . . ?
C55 C56 C58 F15 -48.4(11) . . . . ?
C55 C56 C58 F14A 126.6(7) . . . . ?
C55 C56 C58 F15A -4.5(11) . . . . ?
C55 C56 C58 F13A -119.0(8) . . . . ?
C47 C48 C51A F7A -166.3(7) . . . . ?
C47 C48 C51A F9A 78.1(8) . . . . ?
C47 C48 C51A F8A -36.3(11) . . . . ?
C47 C48 C51 F8 46.7(13) . . . . ?
C47 C48 C51 F9 -72.2(17) . . . . ?
C47 C48 C51 F7 138.1(13) . . . . ?
C47 C46 C50 F10 -145(2) . . . . ?
C47 C46 C50 F11 99(2) . . . . ?
C47 C46 C50 F12 2(3) . . . . ?
C47 C46 C50A F12A 42(2) . . . . ?
C47 C46 C50A F10A -86(2) . . . . ?
C47 C46 C50A F11A 157.8(10) . . . . ?
C13 C12 C17 C2 179.3(4) . . . . ?
C13 C12 C17 C16 1.3(6) . . . . ?
C13 C14A C15A C16 -72.4(13) . . . . ?
C54 C53 C52 C6 179.1(3) . . . . ?
C54 C53 C52 C57 -0.4(5) . . . . ?
C54 C55 C56 C57 -1.0(6) . . . . ?
C54 C55 C56 C58 -179.9(5) . . . . ?
C22 C23 C18 C4 175.9(4) . . . . ?
C22 C23 C18 C19A -5(2) . . . . ?
C22 C23 C18 C19 -2.4(16) . . . . ?
C22 C21 C20 C19 -70.7(15) . . . . ?
C19A C20A C21A C22 77(2) . . . . ?
C45 C44 C49 C48 -0.6(5) . . . . ?
C45 C46 C50 F10 32(3) . . . . ?
C45 C46 C50 F11 -84(3) . . . . ?
C45 C46 C50 F12 179(2) . . . . ?
C45 C46 C50A F12A -144.2(16) . . . . ?
C45 C46 C50A F10A 88(3) . . . . ?
C45 C46 C50A F11A -27.9(15) . . . . ?
C16 C15 C14 C13 72.3(10) . . . . ?
C42 C40 C39 C38 -179.4(4) . . . . ?
C56 C55 C54 C53 1.5(6) . . . . ?
C56 C55 C54 C59 -175.3(4) . . . . ?
C51A C48 C47 C46 -172.2(6) . . . . ?
C21 C20 C19 C18 50(2) . . . . ?
C51 C48 C47 C46 160.5(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1_a
_database_code_depnum_ccdc_archive 'CCDC 2168703'
loop_
_audit_author_name
_audit_author_address
'gao hu'
;nanjing university
China
;
_audit_update_record             
;
2022-04-26 deposited with the CCDC.	2023-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C61 H45 Cl4 F24 N4 Ni Sb'
_chemical_formula_weight         1612.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -1.3357 3.2904 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb 0.1003 4.6759 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -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                   43.583(5)
_cell_length_b                   17.614(2)
_cell_length_c                   16.1794(18)
_cell_angle_alpha                90
_cell_angle_beta                 92.066(9)
_cell_angle_gamma                90
_cell_volume                     12413(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9952
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      53.69

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_F_000             6416
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    5.751
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64837
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_limit_h_min       -52
_diffrn_reflns_limit_h_max       51
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.354
_diffrn_reflns_theta_max         54.039
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11405
_reflns_number_gt                8856
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²+0.4101P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11405
_refine_ls_number_parameters     940
_refine_ls_number_restraints     108
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1533
_refine_ls_wR_factor_gt          0.1420
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.064
_refine_ls_shift/su_mean         0.002

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
C1 C 0.46641(8) 0.6147(2) 0.6302(2) 0.0356(8) Uani 1 1 d . . . A 3
C2 C 0.48836(8) 0.6798(2) 0.6252(3) 0.0388(8) Uani 1 1 d . . . A 3
H2A H 0.484123 0.716880 0.669346 0.047 Uiso 1 1 calc R U . A 3
H2B H 0.485116 0.705719 0.571270 0.047 Uiso 1 1 calc R U . A 3
C3 C 0.47593(8) 0.5412(2) 0.6267(2) 0.0367(8) Uani 1 1 d . . . A 3
C4 C 0.50851(8) 0.5159(2) 0.6213(3) 0.0450(9) Uani 1 1 d . . . A 3
H4A H 0.509739 0.473496 0.581468 0.054 Uiso 1 1 calc R U . A 3
H4B H 0.516185 0.497544 0.676101 0.054 Uiso 1 1 calc R U . A 3
C5 C 0.52174(9) 0.6538(3) 0.6344(4) 0.0578(12) Uani 1 1 d . . . A 3
H5A H 0.535038 0.693453 0.611245 0.069 Uiso 1 1 calc R U . A 3
H5B H 0.527309 0.649015 0.694023 0.069 Uiso 1 1 calc R U . A 3
C6 C 0.52820(10) 0.5813(3) 0.5936(4) 0.0627(13) Uani 1 1 d . . . A 3
H6A H 0.550052 0.568187 0.604653 0.075 Uiso 1 1 calc R U . A 3
H6B H 0.525052 0.587826 0.533160 0.075 Uiso 1 1 calc R U . A 3
C7 C 0.43261(8) 0.6143(2) 0.6353(2) 0.0324(7) Uani 1 1 d . . . A 3
C8 C 0.44865(8) 0.4947(2) 0.6286(2) 0.0339(8) Uani 1 1 d . . . A 3
C9 C 0.43181(9) 0.2952(2) 0.6093(2) 0.0392(8) Uani 1 1 d . . . A 3
C10 C 0.45492(8) 0.3465(2) 0.6177(2) 0.0374(8) Uani 1 1 d . . . A 3
C11 C 0.48818(9) 0.3267(2) 0.6239(3) 0.0457(10) Uani 1 1 d . . . A 3
H11A H 0.497834 0.351320 0.673294 0.055 Uiso 1 1 calc R U . A 3
H11B H 0.498505 0.345798 0.574462 0.055 Uiso 1 1 calc R U . A 3
C12 C 0.43732(9) 0.2120(2) 0.5964(3) 0.0542(11) Uani 1 1 d . . . A 3
H12A H 0.423771 0.193186 0.550390 0.065 Uiso 1 1 calc R U . A 3
H12B H 0.432460 0.183607 0.647018 0.065 Uiso 1 1 calc R U . A 3
C13 C 0.47106(11) 0.1991(3) 0.5759(4) 0.0762(17) Uani 1 1 d . . . A 3
H13A H 0.475811 0.144271 0.580698 0.091 Uiso 1 1 calc R U . A 3
H13B H 0.474146 0.214489 0.517947 0.091 Uiso 1 1 calc R U . A 3
C14 C 0.49214(11) 0.2414(3) 0.6301(4) 0.0694(15) Uani 1 1 d . . . A 3
H14A H 0.513453 0.228188 0.616411 0.083 Uiso 1 1 calc R U . A 3
H14B H 0.489103 0.225538 0.687938 0.083 Uiso 1 1 calc R U . A 3
C15 C 0.44070(8) 0.4201(2) 0.6236(2) 0.0354(8) Uani 1 1 d . . . A 3
C16 C 0.40257(8) 0.3375(2) 0.6149(2) 0.0346(8) Uani 1 1 d . . . A 3
C17 C 0.37135(8) 0.3104(2) 0.6143(2) 0.0343(8) Uani 1 1 d . . . A 3
C18 C 0.36732(8) 0.2262(2) 0.6070(2) 0.0351(8) Uani 1 1 d . . . A 3
C19 C 0.36067(8) 0.1926(2) 0.5303(2) 0.0379(8) Uani 1 1 d . . . A 3
H19 H 0.357013 0.223257 0.482607 0.046 Uiso 1 1 calc R U . A 3
C20 C 0.35944(8) 0.1134(2) 0.5243(3) 0.0400(9) Uani 1 1 d . . . A 3
C21 C 0.36524(8) 0.0686(2) 0.5928(3) 0.0430(9) Uani 1 1 d . . . A 3
H21 H 0.365022 0.014860 0.587906 0.052 Uiso 1 1 calc R U . A 3
C22 C 0.37254(9) 0.1813(2) 0.6763(2) 0.0394(8) Uani 1 1 d . . . A 3
H22 H 0.376889 0.204053 0.728595 0.047 Uiso 1 1 calc R U . A 3
C23 C 0.37139(9) 0.1024(2) 0.6689(3) 0.0424(9) Uani 1 1 d . . . A 3
C24 C 0.35198(10) 0.0789(3) 0.4425(3) 0.0521(11) Uani 1 1 d . . . A 3
C26 C 0.34724(8) 0.35947(19) 0.6213(2) 0.0327(7) Uani 1 1 d . . . A 3
C27 C 0.31455(8) 0.3386(2) 0.6220(2) 0.0339(8) Uani 1 1 d . . . A 3
C28 C 0.29826(8) 0.4027(2) 0.6290(2) 0.0354(8) Uani 1 1 d . . . A 3
C29 C 0.30028(8) 0.2607(2) 0.6158(3) 0.0424(9) Uani 1 1 d . . . A 3
H29A H 0.310809 0.226363 0.656080 0.051 Uiso 1 1 calc R U . A 3
H29B H 0.303093 0.240000 0.559674 0.051 Uiso 1 1 calc R U . A 3
C30 C 0.26363(8) 0.4048(2) 0.6222(3) 0.0428(9) Uani 1 1 d . . . A 3
H30A H 0.256909 0.446810 0.585230 0.051 Uiso 1 1 calc R U . A 3
H30B H 0.255331 0.414163 0.677461 0.051 Uiso 1 1 calc R U . A 3
C31 C 0.25111(9) 0.3295(2) 0.5879(3) 0.0457(10) Uani 1 1 d . . . A 3
H31A H 0.228632 0.327387 0.594627 0.055 Uiso 1 1 calc R U . A 3
H31B H 0.255029 0.326112 0.528173 0.055 Uiso 1 1 calc R U . A 3
C32 C 0.26624(9) 0.2634(2) 0.6328(3) 0.0454(9) Uani 1 1 d . . . A 3
H32A H 0.256373 0.215398 0.614271 0.055 Uiso 1 1 calc R U . A 3
H32B H 0.263496 0.268591 0.693031 0.055 Uiso 1 1 calc R U . A 3
C33 C 0.32020(8) 0.4661(2) 0.6383(2) 0.0329(7) Uani 1 1 d . . . A 3
C34 C 0.31372(8) 0.5424(2) 0.6549(2) 0.0327(8) Uani 1 1 d . . . A 3
C35 C 0.28109(8) 0.5609(2) 0.6730(2) 0.0358(8) Uani 1 1 d . . . A 3
C36 C 0.27038(8) 0.5453(2) 0.7514(2) 0.0366(8) Uani 1 1 d . . . A 3
H36 H 0.283886 0.524251 0.792771 0.044 Uiso 1 1 calc R U . A 3
C37 C 0.26103(8) 0.5914(2) 0.6134(3) 0.0393(8) Uani 1 1 d . . . A 3
H37 H 0.267983 0.602207 0.559677 0.047 Uiso 1 1 calc R U . A 3
C38 C 0.23075(9) 0.6060(2) 0.6322(3) 0.0434(9) Uani 1 1 d . . . A 3
C39 C 0.22014(9) 0.5904(2) 0.7103(3) 0.0448(9) Uani 1 1 d . . . A 3
H39 H 0.199388 0.600315 0.722733 0.054 Uiso 1 1 calc R U . A 3
C40 C 0.24013(8) 0.5604(2) 0.7693(3) 0.0408(9) Uani 1 1 d . . . A 3
C41 C 0.20902(10) 0.6341(3) 0.5643(3) 0.0563(12) Uani 1 1 d . . . A 3
C42 C 0.22908(9) 0.5390(2) 0.8523(3) 0.0463(10) Uani 1 1 d . . . A 3
C43 C 0.33548(8) 0.6011(2) 0.6590(2) 0.0319(7) Uani 1 1 d . . . A 3
C44 C 0.33008(8) 0.6824(2) 0.6735(2) 0.0356(8) Uani 1 1 d . . . A 3
C45 C 0.35662(8) 0.7191(2) 0.6667(2) 0.0360(8) Uani 1 1 d . . . A 3
C46 C 0.30061(8) 0.7219(2) 0.6973(3) 0.0419(9) Uani 1 1 d . . . A 3
H46A H 0.286645 0.726515 0.647891 0.050 Uiso 1 1 calc R U . A 3
H46B H 0.290157 0.691062 0.738967 0.050 Uiso 1 1 calc R U . A 3
C47 C 0.32911(9) 0.8428(2) 0.6773(3) 0.0513(11) Uani 1 1 d . . . A 3
H47A H 0.320146 0.845163 0.620252 0.062 Uiso 1 1 calc R U . A 3
H47B H 0.331790 0.895384 0.697816 0.062 Uiso 1 1 calc R U . A 3
C48 C 0.36006(9) 0.8036(2) 0.6766(3) 0.0457(10) Uani 1 1 d . . . A 3
H48A H 0.371967 0.823934 0.630605 0.055 Uiso 1 1 calc R U . A 3
H48B H 0.371639 0.814599 0.729036 0.055 Uiso 1 1 calc R U . A 3
C49 C 0.30748(9) 0.8002(2) 0.7322(3) 0.0493(10) Uani 1 1 d . . . A 3
H49A H 0.316954 0.795286 0.788538 0.059 Uiso 1 1 calc R U . A 3
H49B H 0.288111 0.829034 0.736373 0.059 Uiso 1 1 calc R U . A 3
C50 C 0.38034(8) 0.6621(2) 0.6515(2) 0.0342(8) Uani 1 1 d . . . A 3
C51 C 0.41130(8) 0.6754(2) 0.6439(2) 0.0339(8) Uani 1 1 d . . . A 3
C52 C 0.42420(8) 0.7542(2) 0.6509(2) 0.0350(8) Uani 1 1 d . . . A 3
C53 C 0.43261(8) 0.7834(2) 0.7279(2) 0.0385(8) Uani 1 1 d . . . A 3
H53 H 0.429916 0.753575 0.776102 0.046 Uiso 1 1 calc R U . A 3
C54 C 0.44496(9) 0.8560(2) 0.7352(3) 0.0452(10) Uani 1 1 d . . . A 3
C55 C 0.42843(8) 0.7984(2) 0.5804(3) 0.0401(9) Uani 1 1 d . . . A 3
H55 H 0.423031 0.779002 0.527025 0.048 Uiso 1 1 calc R U . A 3
C56 C 0.44888(9) 0.8999(2) 0.6659(3) 0.0490(10) Uani 1 1 d . . . A 3
H56 H 0.457193 0.949599 0.670932 0.059 Uiso 1 1 calc R U . A 3
C57 C 0.44060(9) 0.8708(2) 0.5893(3) 0.0463(10) Uani 1 1 d . . . A 3
C60 C 0.31481(15) 0.3544(4) 0.8873(7) 0.122(3) Uani 1 1 d . . . B 3
H60A H 0.322805 0.313738 0.924473 0.146 Uiso 1 1 calc R U . B 3
H60B H 0.328050 0.356654 0.838918 0.146 Uiso 1 1 calc R U . B 3
C61 C 0.36390(12) 0.5949(3) 0.8899(4) 0.0742(15) Uani 1 1 d . . . C 3
H61A H 0.368096 0.560040 0.936914 0.089 Uiso 1 1 calc R U . C 3
H61B H 0.363918 0.564642 0.838284 0.089 Uiso 1 1 calc R U . C 3
Cl1 Cl 0.31663(4) 0.43988(10) 0.93883(10) 0.0872(4) Uani 1 1 d . . . B 3
Cl2 Cl 0.27755(4) 0.33192(12) 0.85397(14) 0.1142(6) Uani 1 1 d . . . B 3
Cl3 Cl 0.32727(3) 0.63711(8) 0.89993(9) 0.0699(3) Uani 1 1 d . . . C 3
Cl4 Cl 0.39265(3) 0.66292(9) 0.88756(10) 0.0824(4) Uani 1 1 d . . . C 3
F1 F 0.35895(9) 0.00593(17) 0.4401(2) 0.0914(11) Uani 1 1 d . . . A 3
F2 F 0.32252(7) 0.0826(2) 0.4218(2) 0.0850(10) Uani 1 1 d . . . A 3
F3 F 0.36586(10) 0.1131(2) 0.3808(2) 0.0989(12) Uani 1 1 d . . . A 3
F7 F 0.22268(10) 0.46689(17) 0.8568(2) 0.1001(13) Uani 1 1 d . . . A 3
F8 F 0.24952(7) 0.5528(2) 0.91274(18) 0.0820(9) Uani 1 1 d . . . A 3
F9 F 0.20419(8) 0.5762(2) 0.8724(2) 0.1020(13) Uani 1 1 d . . . A 3
F10 F 0.19938(7) 0.5768(2) 0.5148(2) 0.0854(9) Uani 1 1 d . . . A 3
F11 F 0.18378(6) 0.6648(2) 0.5928(2) 0.0825(10) Uani 1 1 d . . . A 3
F12 F 0.22167(6) 0.68461(19) 0.5153(2) 0.0820(10) Uani 1 1 d . . . A 3
F19 F 0.44283(6) 0.3398(2) 0.94612(19) 0.0801(9) Uani 1 1 d . . . D 3
F20 F 0.38388(7) 0.3178(2) 0.9462(2) 0.0966(12) Uani 1 1 d . . . D 3
F21 F 0.43677(8) 0.4165(3) 0.80777(19) 0.1015(13) Uani 1 1 d . . . D 3
F22 F 0.40590(11) 0.4557(2) 0.9400(3) 0.1132(13) Uani 1 1 d . . . D 3
F23 F 0.37682(7) 0.3980(3) 0.8098(2) 0.1226(17) Uani 1 1 d . . . D 3
F24 F 0.41335(11) 0.2827(3) 0.8129(3) 0.1257(15) Uani 1 1 d . . . D 3
N1 N 0.42290(6) 0.54290(16) 0.63381(19) 0.0325(6) Uani 1 1 d . . . A 3
N2 N 0.40843(6) 0.41046(16) 0.62273(19) 0.0325(6) Uani 1 1 d . . . A 3
N3 N 0.34944(6) 0.43875(16) 0.63038(18) 0.0311(6) Uani 1 1 d . . . A 3
N4 N 0.36604(6) 0.59020(16) 0.64690(18) 0.0326(6) Uani 1 1 d . . . A 3
Ni1 Ni 0.38516(2) 0.49665(3) 0.63324(3) 0.02933(14) Uani 1 1 d . . . A 3
Sb1 Sb 0.41011(2) 0.36804(2) 0.87691(2) 0.05003(12) Uani 1 1 d . . . D 3
C25 C 0.37722(12) 0.0547(3) 0.7441(3) 0.0619(12) Uani 0.631(9) 1 d . . P E 1
F4 F 0.39057(19) -0.0113(6) 0.7261(7) 0.092(3) Uani 0.631(9) 1 d . U P E 1
F5 F 0.34938(10) 0.0278(3) 0.7727(3) 0.0701(19) Uani 0.631(9) 1 d . U P E 1
F6 F 0.3903(2) 0.0851(4) 0.8050(5) 0.103(3) Uani 0.631(9) 1 d . U P E 1
C59 C 0.45445(12) 0.8845(3) 0.8197(4) 0.0625(13) Uani 0.54(3) 1 d . . P F 1
F13 F 0.4359(3) 0.8543(10) 0.8820(7) 0.072(3) Uani 0.54(3) 1 d . U P F 1
F14 F 0.4528(5) 0.9560(7) 0.8312(9) 0.090(4) Uani 0.54(3) 1 d . U P F 1
F15 F 0.4819(4) 0.8609(12) 0.8421(13) 0.071(4) Uani 0.54(3) 1 d . U P F 1
C58 C 0.44467(12) 0.9190(3) 0.5134(4) 0.0632(13) Uani 0.587(14) 1 d . . P G 1
F16 F 0.4354(3) 0.9891(4) 0.5251(6) 0.102(3) Uani 0.587(14) 1 d . U P G 1
F17 F 0.47289(18) 0.9248(8) 0.4942(7) 0.114(4) Uani 0.587(14) 1 d . U P G 1
F18 F 0.4300(4) 0.8937(7) 0.4473(6) 0.128(4) Uani 0.587(14) 1 d . U P G 1
C25' C 0.37722(12) 0.0547(3) 0.7441(3) 0.0619(12) Uani 0.369(9) 1 d . . P E 2
F4' F 0.3772(4) -0.0148(9) 0.7319(11) 0.092(5) Uani 0.369(9) 1 d . U P E 2
F5' F 0.3665(3) 0.0836(8) 0.8081(7) 0.100(5) Uani 0.369(9) 1 d . U P E 2
F6' F 0.4095(3) 0.0628(8) 0.7635(8) 0.101(4) Uani 0.369(9) 1 d . U P E 2
C59' C 0.45445(12) 0.8845(3) 0.8197(4) 0.0625(13) Uani 0.46(3) 1 d . . P F 2
F13' F 0.4328(3) 0.8915(15) 0.8650(10) 0.086(4) Uani 0.46(3) 1 d . U P F 2
F14' F 0.4670(5) 0.9571(8) 0.8096(10) 0.086(4) Uani 0.46(3) 1 d . U P F 2
F15' F 0.4772(6) 0.8451(12) 0.8544(15) 0.070(5) Uani 0.46(3) 1 d . U P F 2
C58' C 0.44467(12) 0.9190(3) 0.5134(4) 0.0632(13) Uani 0.413(14) 1 d . . P G 2
F16' F 0.4197(3) 0.9523(11) 0.4902(9) 0.103(4) Uani 0.413(14) 1 d . U P G 2
F17' F 0.4653(4) 0.9714(9) 0.5254(9) 0.120(5) Uani 0.413(14) 1 d . U P G 2
F18' F 0.4526(4) 0.8812(6) 0.4503(7) 0.092(4) Uani 0.413(14) 1 d . U P G 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
C1 C3 1.361(5) . ?
C1 C7 1.479(5) . ?
C1 C2 1.498(5) . ?
C2 C5 1.527(5) . ?
C3 C8 1.445(5) . ?
C3 C4 1.493(5) . ?
C4 C6 1.514(6) . ?
C5 C6 1.468(7) . ?
C7 N1 1.326(5) . ?
C7 C51 1.433(5) . ?
C8 C15 1.360(5) . ?
C8 N1 1.412(4) . ?
C9 C10 1.357(5) . ?
C9 C16 1.482(5) . ?
C9 C12 1.500(5) . ?
C10 C15 1.441(5) . ?
C10 C11 1.491(5) . ?
C11 C14 1.517(6) . ?
C12 C13 1.536(6) . ?
C13 C14 1.452(8) . ?
C15 N2 1.416(4) . ?
C16 N2 1.315(5) . ?
C16 C17 1.442(5) . ?
C17 C26 1.368(5) . ?
C17 C18 1.498(5) . ?
C18 C22 1.385(5) . ?
C18 C19 1.395(5) . ?
C19 C20 1.399(5) . ?
C20 C21 1.377(6) . ?
C20 C24 1.483(6) . ?
C21 C23 1.386(6) . ?
C22 C23 1.395(6) . ?
C24 F2 1.317(5) . ?
C24 F1 1.322(5) . ?
C24 F3 1.330(6) . ?
C26 N3 1.407(4) . ?
C26 C27 1.472(5) . ?
C27 C28 1.342(5) . ?
C27 C29 1.508(5) . ?
C28 C33 1.474(5) . ?
C28 C30 1.510(5) . ?
C29 C32 1.519(5) . ?
C30 C31 1.530(5) . ?
C31 C32 1.512(6) . ?
C33 N3 1.372(4) . ?
C33 C34 1.401(5) . ?
C34 C43 1.403(5) . ?
C34 C35 1.499(5) . ?
C35 C37 1.386(5) . ?
C35 C36 1.396(5) . ?
C36 C40 1.386(5) . ?
C37 C38 1.389(5) . ?
C38 C39 1.388(6) . ?
C38 C41 1.509(6) . ?
C39 C40 1.375(6) . ?
C40 C42 1.492(6) . ?
C41 F11 1.323(5) . ?
C41 F12 1.325(6) . ?
C41 F10 1.346(6) . ?
C42 F7 1.303(5) . ?
C42 F9 1.317(5) . ?
C42 F8 1.321(5) . ?
C43 N4 1.367(4) . ?
C43 C44 1.471(5) . ?
C44 C45 1.333(5) . ?
C44 C46 1.522(5) . ?
C45 C50 1.468(5) . ?
C45 C48 1.503(5) . ?
C46 C49 1.516(5) . ?
C47 C48 1.516(5) . ?
C47 C49 1.518(6) . ?
C50 C51 1.379(5) . ?
C50 N4 1.413(5) . ?
C51 C52 1.500(5) . ?
C52 C53 1.386(5) . ?
C52 C55 1.398(5) . ?
C53 C54 1.392(6) . ?
C54 C56 1.377(6) . ?
C55 C57 1.387(6) . ?
C56 C57 1.378(7) . ?
C60 Cl1 1.722(7) . ?
C60 Cl2 1.738(7) . ?
C61 Cl4 1.735(6) . ?
C61 Cl3 1.774(5) . ?
F19 Sb1 1.849(3) . ?
F20 Sb1 1.854(3) . ?
F21 Sb1 1.850(3) . ?
F22 Sb1 1.863(4) . ?
F23 Sb1 1.857(3) . ?
F24 Sb1 1.834(4) . ?
N1 Ni1 1.835(3) . ?
N2 Ni1 1.837(3) . ?
N3 Ni1 1.860(3) . ?
N4 Ni1 1.863(3) . ?
C25 F6 1.242(8) . ?
C25 F4 1.337(10) . ?
C25 F5 1.397(7) . ?
C59 F14 1.276(11) . ?
C59 F15 1.31(2) . ?
C59 F13 1.418(14) . ?
C58 F17 1.283(8) . ?
C58 F18 1.306(10) . ?
C58 F16 1.313(8) . ?
C25' F4' 1.239(16) . ?
C25' F5' 1.260(12) . ?
C25' F6' 1.439(13) . ?
C59' F13' 1.221(14) . ?
C59' F15' 1.32(2) . ?
C59' F14' 1.403(13) . ?
C58' F18' 1.278(11) . ?
C58' F16' 1.278(10) . ?
C58' F17' 1.299(11) . ?

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
C3 C1 C7 107.6(3) . . ?
C3 C1 C2 122.0(3) . . ?
C7 C1 C2 130.3(3) . . ?
C1 C2 C5 111.9(3) . . ?
C1 C3 C8 106.6(3) . . ?
C1 C3 C4 125.3(3) . . ?
C8 C3 C4 128.1(3) . . ?
C3 C4 C6 109.9(3) . . ?
C6 C5 C2 114.5(4) . . ?
C5 C6 C4 114.1(4) . . ?
N1 C7 C51 120.5(3) . . ?
N1 C7 C1 108.8(3) . . ?
C51 C7 C1 130.7(3) . . ?
C15 C8 N1 112.5(3) . . ?
C15 C8 C3 138.9(3) . . ?
N1 C8 C3 108.5(3) . . ?
C10 C9 C16 107.2(3) . . ?
C10 C9 C12 122.9(3) . . ?
C16 C9 C12 130.0(3) . . ?
C9 C10 C15 106.7(3) . . ?
C9 C10 C11 124.6(4) . . ?
C15 C10 C11 128.7(3) . . ?
C10 C11 C14 110.2(3) . . ?
C9 C12 C13 109.5(4) . . ?
C14 C13 C12 112.6(5) . . ?
C13 C14 C11 113.6(4) . . ?
C8 C15 N2 111.6(3) . . ?
C8 C15 C10 139.8(3) . . ?
N2 C15 C10 108.7(3) . . ?
N2 C16 C17 120.3(3) . . ?
N2 C16 C9 109.5(3) . . ?
C17 C16 C9 130.2(3) . . ?
C26 C17 C16 121.2(3) . . ?
C26 C17 C18 122.9(3) . . ?
C16 C17 C18 115.9(3) . . ?
C22 C18 C19 120.1(3) . . ?
C22 C18 C17 119.1(3) . . ?
C19 C18 C17 120.7(3) . . ?
C18 C19 C20 119.3(4) . . ?
C21 C20 C19 120.7(4) . . ?
C21 C20 C24 120.7(4) . . ?
C19 C20 C24 118.5(4) . . ?
C20 C21 C23 119.5(4) . . ?
C18 C22 C23 119.7(4) . . ?
C21 C23 C22 120.6(4) . . ?
F2 C24 F1 105.3(4) . . ?
F2 C24 F3 104.6(4) . . ?
F1 C24 F3 107.9(4) . . ?
F2 C24 C20 112.8(4) . . ?
F1 C24 C20 112.5(4) . . ?
F3 C24 C20 113.1(4) . . ?
C17 C26 N3 125.8(3) . . ?
C17 C26 C27 126.1(3) . . ?
N3 C26 C27 108.0(3) . . ?
C28 C27 C26 107.8(3) . . ?
C28 C27 C29 123.6(3) . . ?
C26 C27 C29 128.6(3) . . ?
C27 C28 C33 107.6(3) . . ?
C27 C28 C30 123.0(3) . . ?
C33 C28 C30 129.3(3) . . ?
C27 C29 C32 111.3(3) . . ?
C28 C30 C31 110.4(3) . . ?
C32 C31 C30 110.5(3) . . ?
C31 C32 C29 110.4(3) . . ?
N3 C33 C34 123.3(3) . . ?
N3 C33 C28 109.0(3) . . ?
C34 C33 C28 127.7(3) . . ?
C33 C34 C43 125.1(3) . . ?
C33 C34 C35 116.5(3) . . ?
C43 C34 C35 118.3(3) . . ?
C37 C35 C36 119.1(3) . . ?
C37 C35 C34 121.9(3) . . ?
C36 C35 C34 119.0(3) . . ?
C40 C36 C35 120.2(4) . . ?
C35 C37 C38 120.0(4) . . ?
C39 C38 C37 120.9(4) . . ?
C39 C38 C41 120.5(4) . . ?
C37 C38 C41 118.5(4) . . ?
C40 C39 C38 119.0(3) . . ?
C39 C40 C36 120.9(4) . . ?
C39 C40 C42 120.4(3) . . ?
C36 C40 C42 118.7(4) . . ?
F11 C41 F12 107.6(4) . . ?
F11 C41 F10 105.6(4) . . ?
F12 C41 F10 106.0(4) . . ?
F11 C41 C38 112.8(4) . . ?
F12 C41 C38 113.1(4) . . ?
F10 C41 C38 111.2(4) . . ?
F7 C42 F9 106.9(4) . . ?
F7 C42 F8 106.2(4) . . ?
F9 C42 F8 105.4(4) . . ?
F7 C42 C40 111.9(4) . . ?
F9 C42 C40 113.1(4) . . ?
F8 C42 C40 112.9(3) . . ?
N4 C43 C34 123.4(3) . . ?
N4 C43 C44 108.8(3) . . ?
C34 C43 C44 127.8(3) . . ?
C45 C44 C43 108.4(3) . . ?
C45 C44 C46 122.7(3) . . ?
C43 C44 C46 128.8(3) . . ?
C44 C45 C50 107.4(3) . . ?
C44 C45 C48 123.7(3) . . ?
C50 C45 C48 128.8(3) . . ?
C49 C46 C44 110.7(3) . . ?
C48 C47 C49 110.5(4) . . ?
C45 C48 C47 111.5(3) . . ?
C46 C49 C47 110.5(4) . . ?
C51 C50 N4 125.4(3) . . ?
C51 C50 C45 126.5(3) . . ?
N4 C50 C45 108.1(3) . . ?
C50 C51 C7 121.3(3) . . ?
C50 C51 C52 121.1(3) . . ?
C7 C51 C52 117.4(3) . . ?
C53 C52 C55 119.3(3) . . ?
C53 C52 C51 119.8(3) . . ?
C55 C52 C51 120.9(3) . . ?
C52 C53 C54 120.4(4) . . ?
C56 C54 C53 120.4(4) . . ?
C57 C55 C52 119.2(4) . . ?
C54 C56 C57 119.2(4) . . ?
C56 C57 C55 121.4(4) . . ?
Cl1 C60 Cl2 112.1(4) . . ?
Cl4 C61 Cl3 111.4(3) . . ?
C7 N1 C8 108.5(3) . . ?
C7 N1 Ni1 134.9(2) . . ?
C8 N1 Ni1 116.5(2) . . ?
C16 N2 C15 107.9(3) . . ?
C16 N2 Ni1 135.2(2) . . ?
C15 N2 Ni1 116.8(2) . . ?
C33 N3 C26 107.3(3) . . ?
C33 N3 Ni1 125.8(2) . . ?
C26 N3 Ni1 126.9(2) . . ?
C43 N4 C50 107.3(3) . . ?
C43 N4 Ni1 125.7(2) . . ?
C50 N4 Ni1 126.9(2) . . ?
N1 Ni1 N2 82.50(12) . . ?
N1 Ni1 N3 173.00(12) . . ?
N2 Ni1 N3 90.52(12) . . ?
N1 Ni1 N4 90.66(12) . . ?
N2 Ni1 N4 173.01(12) . . ?
N3 Ni1 N4 96.34(12) . . ?
F24 Sb1 F19 92.7(2) . . ?
F24 Sb1 F21 88.5(2) . . ?
F19 Sb1 F21 90.17(15) . . ?
F24 Sb1 F20 90.7(2) . . ?
F19 Sb1 F20 89.10(14) . . ?
F21 Sb1 F20 178.89(19) . . ?
F24 Sb1 F23 88.7(2) . . ?
F19 Sb1 F23 178.44(18) . . ?
F21 Sb1 F23 90.56(16) . . ?
F20 Sb1 F23 90.19(15) . . ?
F24 Sb1 F22 178.4(2) . . ?
F19 Sb1 F22 88.86(18) . . ?
F21 Sb1 F22 91.5(2) . . ?
F20 Sb1 F22 89.4(2) . . ?
F23 Sb1 F22 89.7(2) . . ?
F6 C25 F4 111.0(7) . . ?
F6 C25 F5 105.1(7) . . ?
F4 C25 F5 99.6(6) . . ?
F14 C59 F15 109.3(10) . . ?
F14 C59 F13 103.3(8) . . ?
F15 C59 F13 103.0(10) . . ?
F17 C58 F18 106.0(9) . . ?
F17 C58 F16 105.2(7) . . ?
F18 C58 F16 107.1(8) . . ?
F4' C25' F5' 122.1(11) . . ?
F4' C25' F6' 97.3(9) . . ?
F5' C25' F6' 99.8(10) . . ?
F13' C59' F15' 112.5(13) . . ?
F13' C59' F14' 106.9(8) . . ?
F15' C59' F14' 103.9(10) . . ?
F18' C58' F16' 104.8(10) . . ?
F18' C58' F17' 106.5(10) . . ?
F16' C58' F17' 107.2(10) . . ?

_refine_diff_density_max         1.044
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.083

