# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 2332706'
loop_
_audit_author_name
_audit_author_address
'Phil Liebing'
;IAAC, Friedrich Schiller University Jena
Germany
;
_audit_update_record             
;
2024-02-13 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2023-09-12
_audit_creation_method           
;
'Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)'
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H48 F12 N8 Ni2 O12 S4'
_chemical_formula_sum            'C62 H48 F12 N8 Ni2 O12 S4'
_chemical_formula_weight         1570.74
_chemical_absolute_configuration ?
_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 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      tetragonal
_space_group_IT_number           77
_space_group_name_H-M_alt        'P 42'
_space_group_name_Hall           'P 4c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z+1/2'
'y, -x, z+1/2'

_cell_length_a                   17.8926(3)
_cell_length_b                   17.8926(3)
_cell_length_c                   24.3239(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7787.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15232
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      29.0
_cell_measurement_theta_min      1.8
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    0.677
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3200
_exptl_crystal_size_max          0.054
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.041
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.1060
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            34757
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.094
_diffrn_reflns_theta_min         1.814
_diffrn_ambient_temperature      180.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe StadiVari diffractometer'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.869
_reflns_Friedel_fraction_full    0.920
_reflns_Friedel_fraction_max     0.910
_reflns_number_gt                8587
_reflns_number_total             16403
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       X-AREA-STOE
_computing_data_collection       X-AREA-STOE
_computing_data_reduction        X-AREA-STOE
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.44(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         16403
_refine_ls_number_restraints     118
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      0.945
_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)+(0.0674P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1447
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.56(2)
 0.44(2)
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. Uiso/Uaniso restraints and constraints
O12 \\sim C41 \\sim C42: within 2A with sigma of 0.005 and sigma for terminal
atoms of 0.01 within 2A
Uanis(O5A) \\sim Ueq, Uanis(O5B) \\sim Ueq, Uanis(O6B) \\sim Ueq: with sigma of
0.02 and sigma for terminal atoms of 0.04
Uanis(O6A) \\sim Ueq, Uanis(C12A) \\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C14A)
\\sim Ueq, Uanis(C14B) \\sim Ueq, Uanis(C13B) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C12B) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 O5A, O6A, C12A, C13A, C14A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5B, O6B, C12B, C13B, C14B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C41, C42
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O5B)=Sof(O6B)=Sof(C12B)=Sof(C13B)=Sof(H13C)=Sof(H13D)=Sof(C14B)=Sof(H14D)=
 Sof(H14E)=Sof(H14F)=1-FVAR(1)
 Sof(O5A)=Sof(O6A)=Sof(C12A)=Sof(C13A)=Sof(H13A)=Sof(H13B)=Sof(C14A)=Sof(H14A)=
 Sof(H14B)=Sof(H14C)=FVAR(1)
6.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C34(H34A,H34B), C41(H41A,H41B), C13A(H13A,H13B), C13B(H13C,H13D)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C17(H17), C18(H18), C25(H25), C26(H26), C29(H29), C36(H36),
 C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50),
  C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57),
 C58(H58), C59(H59), C60(H60), C61(H61), C62(H62)
6.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C35(H35A,H35B,H35C), C42(H42A,H42B,H42C), C14A(H14A,H14B,
 H14C), C14B(H14D,H14E,H14F)
;
_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 0.19021(5) 0.58766(6) 0.47204(4) 0.0477(3) Uani 1 1 d . . . . .
Ni2 Ni 0.81057(6) -0.09412(6) 0.44137(4) 0.0489(3) Uani 1 1 d . . . . .
S1 S 0.41582(13) 0.29140(12) 0.40413(10) 0.0583(6) Uani 1 1 d . . . . .
S2 S 0.48876(13) 0.34991(13) 0.50476(10) 0.0620(6) Uani 1 1 d . . . . .
S3 S 0.51128(13) 0.14184(12) 0.41174(10) 0.0626(7) Uani 1 1 d . . . . .
S4 S 0.58597(14) 0.19979(13) 0.51199(11) 0.0666(7) Uani 1 1 d . . . . .
F1 F 0.1830(3) 0.8107(3) 0.5920(3) 0.0795(17) Uani 1 1 d . . . . .
F2 F 0.1000(3) 0.7276(3) 0.6086(3) 0.0874(18) Uani 1 1 d . . . . .
F3 F 0.1948(3) 0.7347(3) 0.6595(2) 0.0733(15) Uani 1 1 d . . . . .
F4 F 0.0453(4) 0.7018(3) 0.3251(4) 0.108(2) Uani 1 1 d . . . . .
F5 F -0.0218(4) 0.6379(5) 0.3787(3) 0.123(3) Uani 1 1 d . . . . .
F6 F 0.0051(4) 0.5977(4) 0.2998(4) 0.132(3) Uani 1 1 d . . . . .
F7 F 1.0216(3) -0.0987(4) 0.5894(3) 0.0940(19) Uani 1 1 d . . . . .
F8 F 0.9593(3) -0.2005(3) 0.5890(3) 0.0843(17) Uani 1 1 d . . . . .
F9 F 1.0210(3) -0.1685(4) 0.5204(3) 0.110(2) Uani 1 1 d . . . . .
F10 F 0.8158(3) -0.3206(3) 0.3273(3) 0.0816(18) Uani 1 1 d . . . . .
F11 F 0.9021(3) -0.2417(3) 0.3084(2) 0.0766(16) Uani 1 1 d . . . . .
F12 F 0.8056(3) -0.2480(3) 0.2563(2) 0.0732(15) Uani 1 1 d . . . . .
O1 O 0.3266(3) 0.7727(3) 0.6199(2) 0.0518(15) Uani 1 1 d . . . . .
O2 O 0.3920(4) 0.6694(4) 0.6320(3) 0.076(2) Uani 1 1 d . . . . .
O3 O 0.1657(3) 0.6594(3) 0.5336(2) 0.0530(15) Uani 1 1 d . . . . .
O4 O 0.0998(3) 0.6046(3) 0.4208(3) 0.0528(15) Uani 1 1 d . . . . .
O7 O 0.8400(5) 0.0136(4) 0.6474(3) 0.092(2) Uani 1 1 d . . . . .
O8 O 0.9080(5) -0.0907(5) 0.6576(3) 0.105(3) Uani 1 1 d . . . . .
O9 O 0.9035(3) -0.1127(3) 0.4857(3) 0.0581(16) Uani 1 1 d . . . . .
O10 O 0.8358(3) -0.1671(3) 0.3797(2) 0.0573(15) Uani 1 1 d . . . . .
O11 O 0.6122(5) -0.1728(5) 0.2767(3) 0.095(2) Uani 1 1 d . . . . .
O12 O 0.6747(4) -0.2797(4) 0.2942(3) 0.079(2) Uani 1 1 d . U . . .
N1 N 0.2864(4) 0.5615(3) 0.5084(3) 0.0438(15) Uani 1 1 d . . . . .
N2 N 0.2276(3) 0.5154(4) 0.4152(3) 0.0464(16) Uani 1 1 d . . . . .
N3 N 0.7763(3) -0.0213(3) 0.4961(3) 0.0455(16) Uani 1 1 d . . . . .
N4 N 0.7141(3) -0.0682(4) 0.4037(3) 0.0449(15) Uani 1 1 d . . . . .
N5 N 0.1308(4) 0.5022(4) 0.5134(3) 0.0525(17) Uani 1 1 d . . . . .
N6 N 0.2412(4) 0.6804(4) 0.4301(3) 0.060(2) Uani 1 1 d . . . . .
N7 N 0.7602(4) -0.1845(4) 0.4854(3) 0.0547(18) Uani 1 1 d . . . . .
N8 N 0.8680(4) -0.0052(4) 0.3955(3) 0.0468(16) Uani 1 1 d . . . . .
C1 C 0.3527(8) 0.8906(6) 0.6616(5) 0.112(4) Uani 1 1 d . . . . .
H1A H 0.371328 0.917470 0.629225 0.168 Uiso 1 1 calc R U . . .
H1B H 0.373174 0.913484 0.694938 0.168 Uiso 1 1 calc R U . . .
H1C H 0.298055 0.893241 0.662479 0.168 Uiso 1 1 calc R U . . .
C2 C 0.3763(6) 0.8119(5) 0.6586(4) 0.071(3) Uani 1 1 d . . . . .
H2A H 0.373086 0.788519 0.695446 0.085 Uiso 1 1 calc R U . . .
H2B H 0.428732 0.808604 0.645800 0.085 Uiso 1 1 calc R U . . .
C3 C 0.3396(5) 0.7003(6) 0.6121(4) 0.055(2) Uani 1 1 d . . . . .
C4 C 0.2835(5) 0.6624(5) 0.5755(4) 0.054(2) Uani 1 1 d . . . . .
C5 C 0.2111(4) 0.6842(5) 0.5695(3) 0.0452(19) Uani 1 1 d . . . . .
C6 C 0.1718(5) 0.7379(6) 0.6095(4) 0.057(2) Uani 1 1 d . . . . .
C7 C 0.3193(5) 0.6011(5) 0.5465(4) 0.051(2) Uani 1 1 d . . . . .
H7 H 0.369456 0.589053 0.555750 0.061 Uiso 1 1 calc R U . . .
C8 C 0.2122(5) 0.5180(5) 0.3632(4) 0.062(3) Uani 1 1 d . . . . .
H8 H 0.244117 0.490833 0.339292 0.075 Uiso 1 1 calc R U . . .
C9 C 0.1507(5) 0.5587(5) 0.3380(4) 0.061(2) Uani 1 1 d . . . . .
C10 C 0.1000(5) 0.5969(4) 0.3709(4) 0.053(2) Uani 1 1 d . . . . .
C11 C 0.0335(6) 0.6316(8) 0.3419(5) 0.081(3) Uani 1 1 d . . . . .
C15 C 0.2890(4) 0.4731(4) 0.4349(3) 0.0424(18) Uani 1 1 d . . . . .
C16 C 0.3218(4) 0.4986(4) 0.4853(3) 0.0415(18) Uani 1 1 d . . . . .
C17 C 0.3164(4) 0.4090(4) 0.4098(4) 0.043(2) Uani 1 1 d . . . . .
H17 H 0.293552 0.390202 0.377398 0.052 Uiso 1 1 calc R U . . .
C18 C 0.3842(4) 0.4625(4) 0.5071(3) 0.0452(19) Uani 1 1 d . . . . .
H18 H 0.407266 0.479953 0.539868 0.054 Uiso 1 1 calc R U . . .
C19 C 0.3784(4) 0.3722(4) 0.4329(3) 0.0464(19) Uani 1 1 d . . . . .
C20 C 0.4120(4) 0.3999(4) 0.4794(4) 0.046(2) Uani 1 1 d . . . . .
C21 C 0.4797(4) 0.2771(4) 0.4575(3) 0.045(2) Uani 1 1 d . . . . .
C22 C 0.5201(5) 0.2138(5) 0.4596(4) 0.061(3) Uani 1 1 d . . . . .
C23 C 0.5899(4) 0.0915(4) 0.4343(4) 0.050(2) Uani 1 1 d . . . . .
C24 C 0.6247(4) 0.1189(4) 0.4828(4) 0.047(2) Uani 1 1 d . . . . .
C25 C 0.6170(4) 0.0286(4) 0.4089(4) 0.050(2) Uani 1 1 d . . . . .
H25 H 0.592802 0.008810 0.377278 0.060 Uiso 1 1 calc R U . . .
C26 C 0.6853(5) 0.0847(4) 0.5035(4) 0.058(3) Uani 1 1 d . . . . .
H26 H 0.709398 0.104424 0.535116 0.070 Uiso 1 1 calc R U . . .
C27 C 0.6806(4) -0.0058(4) 0.4303(3) 0.0415(18) Uani 1 1 d . . . . .
C28 C 0.7132(4) 0.0187(4) 0.4780(3) 0.0464(19) Uani 1 1 d . . . . .
C29 C 0.8006(5) -0.0154(5) 0.5479(4) 0.054(2) Uani 1 1 d . . . . .
H29 H 0.774731 0.017406 0.572071 0.065 Uiso 1 1 calc R U . . .
C30 C 0.8634(5) -0.0558(5) 0.5688(4) 0.057(2) Uani 1 1 d . . . . .
C31 C 0.8740(6) -0.0483(6) 0.6260(4) 0.074(3) Uani 1 1 d . . . . .
C32 C 0.9099(5) -0.0998(5) 0.5353(4) 0.059(2) Uani 1 1 d . . . . .
C33 C 0.9788(6) -0.1399(6) 0.5599(4) 0.061(2) Uani 1 1 d . . . . .
C34 C 0.8455(8) 0.0284(9) 0.7064(4) 0.114(5) Uani 1 1 d . . . . .
H34A H 0.859077 -0.018302 0.725879 0.137 Uiso 1 1 calc R U . . .
H34B H 0.796459 0.045323 0.720482 0.137 Uiso 1 1 calc R U . . .
C35 C 0.9020(7) 0.0857(10) 0.7174(5) 0.130(6) Uani 1 1 d . . . . .
H35A H 0.951850 0.063005 0.716423 0.195 Uiso 1 1 calc R U . . .
H35B H 0.893235 0.107456 0.753846 0.195 Uiso 1 1 calc R U . . .
H35C H 0.898746 0.124931 0.689448 0.195 Uiso 1 1 calc R U . . .
C36 C 0.6833(5) -0.1063(4) 0.3643(4) 0.049(2) Uani 1 1 d . . . . .
H36 H 0.635118 -0.090925 0.352477 0.058 Uiso 1 1 calc R U . . .
C37 C 0.7151(5) -0.1686(5) 0.3378(4) 0.049(2) Uani 1 1 d . . . . .
C38 C 0.7892(5) -0.1907(4) 0.3464(4) 0.051(2) Uani 1 1 d . . . . .
C39 C 0.8267(6) -0.2525(5) 0.3089(4) 0.060(3) Uani 1 1 d . . . . .
C40 C 0.6653(6) -0.2083(6) 0.2988(4) 0.064(3) Uani 1 1 d . . . . .
C41 C 0.6151(8) -0.3088(7) 0.2527(6) 0.115(3) Uani 1 1 d . U . . .
H41A H 0.626147 -0.293670 0.214426 0.138 Uiso 1 1 calc R U . . .
H41B H 0.563765 -0.293195 0.262760 0.138 Uiso 1 1 calc R U . . .
C42 C 0.6290(10) -0.3972(7) 0.2629(7) 0.144(5) Uani 1 1 d . U . . .
H42A H 0.676486 -0.412052 0.246082 0.215 Uiso 1 1 calc R U . . .
H42B H 0.588125 -0.425910 0.246278 0.215 Uiso 1 1 calc R U . . .
H42C H 0.630696 -0.407248 0.302488 0.215 Uiso 1 1 calc R U . . .
C43 C 0.0846(5) 0.4560(5) 0.4863(4) 0.068(3) Uani 1 1 d . . . . .
H43 H 0.080405 0.459520 0.447418 0.082 Uiso 1 1 calc R U . . .
C44 C 0.0416(5) 0.4019(6) 0.5154(6) 0.083(3) Uani 1 1 d . . . . .
H44 H 0.009146 0.368742 0.496365 0.100 Uiso 1 1 calc R U . . .
C45 C 0.0481(6) 0.3989(6) 0.5695(6) 0.082(3) Uani 1 1 d . . . . .
H45 H 0.018924 0.364057 0.589757 0.099 Uiso 1 1 calc R U . . .
C46 C 0.0963(8) 0.4453(6) 0.5967(5) 0.092(4) Uani 1 1 d . . . . .
H46 H 0.102821 0.441427 0.635318 0.110 Uiso 1 1 calc R U . . .
C47 C 0.1325(5) 0.4941(6) 0.5688(4) 0.061(2) Uani 1 1 d . . . . .
H47 H 0.163336 0.527644 0.588806 0.074 Uiso 1 1 calc R U . . .
C48 C 0.2042(6) 0.7452(5) 0.4259(4) 0.067(3) Uani 1 1 d . . . . .
H48 H 0.158729 0.750326 0.445772 0.080 Uiso 1 1 calc R U . . .
C49 C 0.2275(7) 0.8035(6) 0.3953(5) 0.076(3) Uani 1 1 d . . . . .
H49 H 0.199164 0.848350 0.394243 0.091 Uiso 1 1 calc R U . . .
C50 C 0.2935(7) 0.7974(5) 0.3653(5) 0.081(3) Uani 1 1 d . . . . .
H50 H 0.310246 0.835908 0.341339 0.097 Uiso 1 1 calc R U . . .
C51 C 0.3332(6) 0.7313(6) 0.3726(5) 0.078(3) Uani 1 1 d . . . . .
H51 H 0.380627 0.726179 0.355453 0.094 Uiso 1 1 calc R U . . .
C52 C 0.3070(5) 0.6752(5) 0.4027(4) 0.059(2) Uani 1 1 d . . . . .
H52 H 0.335171 0.630297 0.405191 0.071 Uiso 1 1 calc R U . . .
C53 C 0.6968(6) -0.1767(5) 0.5117(4) 0.068(3) Uani 1 1 d . . . . .
H53 H 0.669749 -0.131655 0.506136 0.081 Uiso 1 1 calc R U . . .
C54 C 0.6653(6) -0.2304(6) 0.5478(4) 0.070(3) Uani 1 1 d . . . . .
H54 H 0.618852 -0.221731 0.565712 0.084 Uiso 1 1 calc R U . . .
C55 C 0.7040(7) -0.2944(7) 0.5558(5) 0.083(3) Uani 1 1 d . . . . .
H55 H 0.685785 -0.331677 0.580178 0.099 Uiso 1 1 calc R U . . .
C56 C 0.7705(7) -0.3047(6) 0.5279(5) 0.078(3) Uani 1 1 d . . . . .
H56 H 0.797059 -0.350407 0.531598 0.094 Uiso 1 1 calc R U . . .
C57 C 0.7983(5) -0.2492(5) 0.4947(4) 0.060(2) Uani 1 1 d . . . . .
H57 H 0.845666 -0.256025 0.477753 0.072 Uiso 1 1 calc R U . . .
C58 C 0.8566(5) 0.0035(5) 0.3442(4) 0.060(2) Uani 1 1 d . . . . .
H58 H 0.819881 -0.025990 0.326122 0.071 Uiso 1 1 calc R U . . .
C59 C 0.8986(6) 0.0572(5) 0.3135(4) 0.065(2) Uani 1 1 d . . . . .
H59 H 0.893864 0.060113 0.274614 0.077 Uiso 1 1 calc R U . . .
C60 C 0.9453(6) 0.1038(5) 0.3410(4) 0.068(3) Uani 1 1 d . . . . .
H60 H 0.971729 0.141712 0.321750 0.082 Uiso 1 1 calc R U . . .
C61 C 0.9541(5) 0.0961(5) 0.3964(4) 0.060(2) Uani 1 1 d . . . . .
H61 H 0.986580 0.128018 0.416503 0.072 Uiso 1 1 calc R U . . .
C62 C 0.9146(5) 0.0411(5) 0.4218(4) 0.063(3) Uani 1 1 d . . . . .
H62 H 0.920525 0.035252 0.460327 0.075 Uiso 1 1 calc R U . . .
O5A O 0.1484(12) 0.6367(13) 0.2580(11) 0.072(6) Uani 0.45(3) 1 d . U P A 1
O6A O 0.1772(16) 0.5056(15) 0.2521(10) 0.082(8) Uani 0.45(3) 1 d . U P A 1
C12A C 0.1379(15) 0.5415(16) 0.2812(9) 0.054(6) Uani 0.45(3) 1 d . U P A 1
C13A C 0.1616(18) 0.6523(17) 0.2035(11) 0.084(8) Uani 0.45(3) 1 d . U P A 1
H13A H 0.147087 0.609014 0.180501 0.100 Uiso 0.45(3) 1 calc R U P A 1
H13B H 0.215432 0.662284 0.197669 0.100 Uiso 0.45(3) 1 calc R U P A 1
C14A C 0.113(2) 0.725(2) 0.1865(19) 0.137(13) Uani 0.45(3) 1 d . U P A 1
H14A H 0.065729 0.709102 0.169442 0.206 Uiso 0.45(3) 1 calc R U P A 1
H14B H 0.141032 0.755793 0.160459 0.206 Uiso 0.45(3) 1 calc R U P A 1
H14C H 0.101596 0.754723 0.219506 0.206 Uiso 0.45(3) 1 calc R U P A 1
O5B O 0.1180(18) 0.6081(16) 0.2529(9) 0.124(9) Uani 0.55(3) 1 d . U P A 2
O6B O 0.2097(14) 0.5398(16) 0.2513(10) 0.104(8) Uani 0.55(3) 1 d . U P A 2
C12B C 0.1696(12) 0.5700(11) 0.2786(8) 0.048(5) Uani 0.55(3) 1 d . U P A 2
C13B C 0.1199(18) 0.6111(16) 0.1928(9) 0.102(8) Uani 0.55(3) 1 d . U P A 2
H13C H 0.170572 0.599814 0.178805 0.123 Uiso 0.55(3) 1 calc R U P A 2
H13D H 0.084038 0.575109 0.176679 0.123 Uiso 0.55(3) 1 calc R U P A 2
C14B C 0.102(2) 0.677(2) 0.1814(17) 0.152(13) Uani 0.55(3) 1 d . U P A 2
H14D H 0.048864 0.684877 0.190826 0.228 Uiso 0.55(3) 1 calc R U P A 2
H14E H 0.108855 0.685999 0.142034 0.228 Uiso 0.55(3) 1 calc R U P A 2
H14F H 0.132636 0.711867 0.202537 0.228 Uiso 0.55(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O3 2.021(6) . ?
Ni1 O4 2.064(6) . ?
Ni1 N1 1.990(6) . ?
Ni1 N2 2.007(7) . ?
Ni1 N5 2.116(7) . ?
Ni1 N6 2.152(8) . ?
Ni2 O9 2.010(6) . ?
Ni2 O10 2.040(6) . ?
Ni2 N3 1.962(7) . ?
Ni2 N4 2.008(6) . ?
Ni2 N7 2.139(7) . ?
Ni2 N8 2.198(7) . ?
S1 C19 1.741(8) . ?
S1 C21 1.748(8) . ?
S2 C20 1.751(8) . ?
S2 C21 1.746(8) . ?
S3 C22 1.742(9) . ?
S3 C23 1.758(8) . ?
S4 C22 1.754(9) . ?
S4 C24 1.755(8) . ?
F1 C6 1.385(11) . ?
F2 C6 1.298(10) . ?
F3 C6 1.287(10) . ?
F4 C11 1.338(13) . ?
F5 C11 1.339(12) . ?
F6 C11 1.294(13) . ?
F7 C33 1.283(11) . ?
F8 C33 1.340(10) . ?
F9 C33 1.326(10) . ?
F10 C39 1.311(10) . ?
F11 C39 1.363(11) . ?
F12 C39 1.339(11) . ?
O1 C2 1.473(10) . ?
O1 C3 1.329(10) . ?
O2 C3 1.192(10) . ?
O3 C5 1.275(9) . ?
O4 C10 1.221(10) . ?
O7 C31 1.368(11) . ?
O7 C34 1.463(12) . ?
O8 C31 1.240(11) . ?
O9 C32 1.235(11) . ?
O10 C38 1.237(10) . ?
O11 C40 1.262(12) . ?
O12 C40 1.294(12) . ?
O12 C41 1.558(15) . ?
N1 C7 1.306(10) . ?
N1 C16 1.410(9) . ?
N2 C8 1.294(11) . ?
N2 C15 1.418(9) . ?
N3 C28 1.408(9) . ?
N3 C29 1.336(10) . ?
N4 C27 1.423(9) . ?
N4 C36 1.298(10) . ?
N5 C43 1.342(10) . ?
N5 C47 1.356(11) . ?
N6 C48 1.338(10) . ?
N6 C52 1.356(11) . ?
N7 C53 1.310(11) . ?
N7 C57 1.362(10) . ?
N8 C58 1.276(11) . ?
N8 C62 1.338(11) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.472(13) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.504(12) . ?
C4 C5 1.360(11) . ?
C4 C7 1.452(11) . ?
C5 C6 1.537(11) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.455(11) . ?
C9 C10 1.390(12) . ?
C9 C12A 1.43(2) . ?
C9 C12B 1.50(2) . ?
C10 C11 1.515(13) . ?
C15 C16 1.436(10) . ?
C15 C17 1.388(10) . ?
C16 C18 1.394(10) . ?
C17 H17 0.9500 . ?
C17 C19 1.406(10) . ?
C18 H18 0.9500 . ?
C18 C20 1.399(10) . ?
C19 C20 1.373(11) . ?
C21 C22 1.345(9) . ?
C23 C24 1.421(12) . ?
C23 C25 1.373(11) . ?
C24 C26 1.343(11) . ?
C25 H25 0.9500 . ?
C25 C27 1.395(10) . ?
C26 H26 0.9500 . ?
C26 C28 1.425(11) . ?
C27 C28 1.370(11) . ?
C29 H29 0.9500 . ?
C29 C30 1.430(12) . ?
C30 C31 1.409(13) . ?
C30 C32 1.406(12) . ?
C32 C33 1.547(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.465(18) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36 0.9500 . ?
C36 C37 1.407(11) . ?
C37 C38 1.400(12) . ?
C37 C40 1.483(12) . ?
C38 C39 1.583(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.621(18) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C44 1.425(14) . ?
C44 H44 0.9500 . ?
C44 C45 1.323(17) . ?
C45 H45 0.9500 . ?
C45 C46 1.368(16) . ?
C46 H46 0.9500 . ?
C46 C47 1.281(13) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.348(13) . ?
C49 H49 0.9500 . ?
C49 C50 1.392(15) . ?
C50 H50 0.9500 . ?
C50 C51 1.391(13) . ?
C51 H51 0.9500 . ?
C51 C52 1.329(12) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.418(13) . ?
C54 H54 0.9500 . ?
C54 C55 1.353(14) . ?
C55 H55 0.9500 . ?
C55 C56 1.383(15) . ?
C56 H56 0.9500 . ?
C56 C57 1.373(13) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C58 C59 1.429(12) . ?
C59 H59 0.9500 . ?
C59 C60 1.359(13) . ?
C60 H60 0.9500 . ?
C60 C61 1.363(13) . ?
C61 H61 0.9500 . ?
C61 C62 1.359(12) . ?
C62 H62 0.9500 . ?
O5A C12A 1.81(4) . ?
O5A C13A 1.37(3) . ?
O6A C12A 1.19(3) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C13A C14A 1.63(4) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
O5B C12B 1.31(3) . ?
O5B C13B 1.46(3) . ?
O6B C12B 1.12(2) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C13B C14B 1.26(3) . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ni1 O4 100.6(2) . . ?
O3 Ni1 N5 89.9(2) . . ?
O3 Ni1 N6 87.3(3) . . ?
O4 Ni1 N5 90.0(2) . . ?
O4 Ni1 N6 86.1(3) . . ?
N1 Ni1 O3 90.4(2) . . ?
N1 Ni1 O4 168.6(3) . . ?
N1 Ni1 N2 82.4(3) . . ?
N1 Ni1 N5 93.0(3) . . ?
N1 Ni1 N6 91.5(3) . . ?
N2 Ni1 O3 172.7(2) . . ?
N2 Ni1 O4 86.5(3) . . ?
N2 Ni1 N5 91.7(3) . . ?
N2 Ni1 N6 91.6(3) . . ?
N5 Ni1 N6 174.7(3) . . ?
O9 Ni2 O10 96.0(2) . . ?
O9 Ni2 N7 87.5(3) . . ?
O9 Ni2 N8 90.2(2) . . ?
O10 Ni2 N7 88.7(3) . . ?
O10 Ni2 N8 89.3(3) . . ?
N3 Ni2 O9 90.2(3) . . ?
N3 Ni2 O10 173.7(3) . . ?
N3 Ni2 N4 83.6(3) . . ?
N3 Ni2 N7 91.7(3) . . ?
N3 Ni2 N8 90.6(3) . . ?
N4 Ni2 O9 173.8(3) . . ?
N4 Ni2 O10 90.2(3) . . ?
N4 Ni2 N7 92.3(3) . . ?
N4 Ni2 N8 90.2(2) . . ?
N7 Ni2 N8 176.8(3) . . ?
C19 S1 C21 94.3(4) . . ?
C21 S2 C20 94.4(4) . . ?
C22 S3 C23 95.6(4) . . ?
C22 S4 C24 95.1(4) . . ?
C3 O1 C2 116.7(7) . . ?
C5 O3 Ni1 126.2(5) . . ?
C10 O4 Ni1 125.6(6) . . ?
C31 O7 C34 119.3(9) . . ?
C32 O9 Ni2 124.8(6) . . ?
C38 O10 Ni2 123.4(5) . . ?
C40 O12 C41 107.3(9) . . ?
C7 N1 Ni1 125.3(6) . . ?
C7 N1 C16 120.8(7) . . ?
C16 N1 Ni1 113.6(5) . . ?
C8 N2 Ni1 125.3(6) . . ?
C8 N2 C15 120.9(7) . . ?
C15 N2 Ni1 111.7(5) . . ?
C28 N3 Ni2 112.0(5) . . ?
C29 N3 Ni2 126.2(6) . . ?
C29 N3 C28 121.1(7) . . ?
C27 N4 Ni2 109.6(5) . . ?
C36 N4 Ni2 125.5(5) . . ?
C36 N4 C27 124.7(7) . . ?
C43 N5 Ni1 121.4(6) . . ?
C43 N5 C47 115.8(8) . . ?
C47 N5 Ni1 122.6(6) . . ?
C48 N6 Ni1 119.5(7) . . ?
C48 N6 C52 117.0(8) . . ?
C52 N6 Ni1 123.2(6) . . ?
C53 N7 Ni2 122.0(6) . . ?
C53 N7 C57 116.3(8) . . ?
C57 N7 Ni2 120.9(6) . . ?
C58 N8 Ni2 120.7(6) . . ?
C58 N8 C62 119.4(8) . . ?
C62 N8 Ni2 119.9(6) . . ?
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 . . ?
O1 C2 H2A 110.0 . . ?
O1 C2 H2B 110.0 . . ?
C1 C2 O1 108.3(9) . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
O1 C3 C4 114.1(8) . . ?
O2 C3 O1 122.1(9) . . ?
O2 C3 C4 123.8(9) . . ?
C5 C4 C3 124.6(8) . . ?
C5 C4 C7 125.8(8) . . ?
C7 C4 C3 109.6(8) . . ?
O3 C5 C4 125.5(7) . . ?
O3 C5 C6 111.0(7) . . ?
C4 C5 C6 123.3(8) . . ?
F1 C6 C5 109.1(7) . . ?
F2 C6 F1 105.8(8) . . ?
F2 C6 C5 110.8(8) . . ?
F3 C6 F1 106.6(8) . . ?
F3 C6 F2 109.1(8) . . ?
F3 C6 C5 115.1(8) . . ?
N1 C7 C4 123.7(8) . . ?
N1 C7 H7 118.2 . . ?
C4 C7 H7 118.2 . . ?
N2 C8 H8 116.9 . . ?
N2 C8 C9 126.2(8) . . ?
C9 C8 H8 116.9 . . ?
C8 C9 C12B 107.6(10) . . ?
C10 C9 C8 119.8(8) . . ?
C10 C9 C12A 123.8(11) . . ?
C10 C9 C12B 129.5(10) . . ?
C12A C9 C8 114.8(10) . . ?
O4 C10 C9 128.9(8) . . ?
O4 C10 C11 114.5(8) . . ?
C9 C10 C11 116.5(9) . . ?
F4 C11 F5 104.0(9) . . ?
F4 C11 C10 113.8(10) . . ?
F5 C11 C10 107.7(9) . . ?
F6 C11 F4 105.0(10) . . ?
F6 C11 F5 106.2(10) . . ?
F6 C11 C10 119.0(10) . . ?
N2 C15 C16 115.9(7) . . ?
C17 C15 N2 124.6(7) . . ?
C17 C15 C16 119.5(7) . . ?
N1 C16 C15 114.2(7) . . ?
C18 C16 N1 125.4(7) . . ?
C18 C16 C15 120.4(7) . . ?
C15 C17 H17 120.3 . . ?
C15 C17 C19 119.3(8) . . ?
C19 C17 H17 120.3 . . ?
C16 C18 H18 120.9 . . ?
C16 C18 C20 118.2(7) . . ?
C20 C18 H18 120.9 . . ?
C17 C19 S1 122.1(6) . . ?
C20 C19 S1 117.5(6) . . ?
C20 C19 C17 120.4(7) . . ?
C18 C20 S2 121.2(6) . . ?
C19 C20 S2 116.8(6) . . ?
C19 C20 C18 122.0(7) . . ?
S2 C21 S1 116.1(4) . . ?
C22 C21 S1 120.2(6) . . ?
C22 C21 S2 123.6(6) . . ?
S3 C22 S4 116.2(5) . . ?
C21 C22 S3 123.2(6) . . ?
C21 C22 S4 120.6(6) . . ?
C24 C23 S3 115.7(6) . . ?
C25 C23 S3 124.2(7) . . ?
C25 C23 C24 120.1(7) . . ?
C23 C24 S4 116.6(6) . . ?
C26 C24 S4 122.8(7) . . ?
C26 C24 C23 120.6(7) . . ?
C23 C25 H25 120.6 . . ?
C23 C25 C27 118.8(7) . . ?
C27 C25 H25 120.6 . . ?
C24 C26 H26 120.1 . . ?
C24 C26 C28 119.8(8) . . ?
C28 C26 H26 120.1 . . ?
C25 C27 N4 121.3(7) . . ?
C28 C27 N4 117.1(7) . . ?
C28 C27 C25 121.5(7) . . ?
N3 C28 C26 124.4(7) . . ?
C27 C28 N3 116.4(7) . . ?
C27 C28 C26 119.0(7) . . ?
N3 C29 H29 118.3 . . ?
N3 C29 C30 123.4(8) . . ?
C30 C29 H29 118.3 . . ?
C31 C30 C29 114.1(9) . . ?
C32 C30 C29 122.9(8) . . ?
C32 C30 C31 123.0(8) . . ?
O7 C31 C30 113.1(9) . . ?
O8 C31 O7 118.5(8) . . ?
O8 C31 C30 128.3(9) . . ?
O9 C32 C30 128.1(8) . . ?
O9 C32 C33 111.4(8) . . ?
C30 C32 C33 120.5(9) . . ?
F7 C33 F8 109.0(8) . . ?
F7 C33 F9 106.7(8) . . ?
F7 C33 C32 115.1(8) . . ?
F8 C33 C32 111.8(8) . . ?
F9 C33 F8 102.7(8) . . ?
F9 C33 C32 110.6(8) . . ?
O7 C34 H34A 109.5 . . ?
O7 C34 H34B 109.5 . . ?
O7 C34 C35 110.7(11) . . ?
H34A C34 H34B 108.1 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 H36 117.2 . . ?
N4 C36 C37 125.6(8) . . ?
C37 C36 H36 117.2 . . ?
C36 C37 C40 115.5(8) . . ?
C38 C37 C36 122.5(8) . . ?
C38 C37 C40 122.0(8) . . ?
O10 C38 C37 129.9(8) . . ?
O10 C38 C39 109.2(8) . . ?
C37 C38 C39 120.8(8) . . ?
F10 C39 F11 106.4(8) . . ?
F10 C39 F12 109.9(8) . . ?
F10 C39 C38 113.0(7) . . ?
F11 C39 C38 109.0(8) . . ?
F12 C39 F11 105.1(7) . . ?
F12 C39 C38 112.9(8) . . ?
O11 C40 O12 123.9(9) . . ?
O11 C40 C37 118.9(9) . . ?
O12 C40 C37 116.8(11) . . ?
O12 C41 H41A 112.4 . . ?
O12 C41 H41B 112.4 . . ?
O12 C41 C42 97.0(11) . . ?
H41A C41 H41B 109.9 . . ?
C42 C41 H41A 112.4 . . ?
C42 C41 H41B 112.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 C43 H43 119.8 . . ?
N5 C43 C44 120.5(10) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 120.8 . . ?
C45 C44 C43 118.3(11) . . ?
C45 C44 H44 120.8 . . ?
C44 C45 H45 119.6 . . ?
C44 C45 C46 120.7(11) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 120.7 . . ?
C47 C46 C45 118.5(11) . . ?
C47 C46 H46 120.7 . . ?
N5 C47 H47 117.0 . . ?
C46 C47 N5 126.0(10) . . ?
C46 C47 H47 117.0 . . ?
N6 C48 H48 118.0 . . ?
N6 C48 C49 123.9(10) . . ?
C49 C48 H48 118.0 . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C50 119.5(9) . . ?
C50 C49 H49 120.3 . . ?
C49 C50 H50 122.2 . . ?
C51 C50 C49 115.6(10) . . ?
C51 C50 H50 122.2 . . ?
C50 C51 H51 118.9 . . ?
C52 C51 C50 122.2(10) . . ?
C52 C51 H51 118.9 . . ?
N6 C52 H52 119.2 . . ?
C51 C52 N6 121.6(9) . . ?
C51 C52 H52 119.2 . . ?
N7 C53 H53 117.5 . . ?
N7 C53 C54 125.1(9) . . ?
C54 C53 H53 117.5 . . ?
C53 C54 H54 121.4 . . ?
C55 C54 C53 117.3(10) . . ?
C55 C54 H54 121.4 . . ?
C54 C55 H55 120.5 . . ?
C54 C55 C56 118.9(10) . . ?
C56 C55 H55 120.5 . . ?
C55 C56 H56 119.9 . . ?
C57 C56 C55 120.3(10) . . ?
C57 C56 H56 119.9 . . ?
N7 C57 C56 122.0(9) . . ?
N7 C57 H57 119.0 . . ?
C56 C57 H57 119.0 . . ?
N8 C58 H58 119.7 . . ?
N8 C58 C59 120.6(9) . . ?
C59 C58 H58 119.7 . . ?
C58 C59 H59 120.7 . . ?
C60 C59 C58 118.6(9) . . ?
C60 C59 H59 120.7 . . ?
C59 C60 H60 120.1 . . ?
C59 C60 C61 119.8(9) . . ?
C61 C60 H60 120.1 . . ?
C60 C61 H61 121.3 . . ?
C62 C61 C60 117.5(9) . . ?
C62 C61 H61 121.3 . . ?
N8 C62 C61 123.8(8) . . ?
N8 C62 H62 118.1 . . ?
C61 C62 H62 118.1 . . ?
C13A O5A C12A 121(2) . . ?
C9 C12A O5A 94.7(19) . . ?
O6A C12A C9 127(2) . . ?
O6A C12A O5A 105(2) . . ?
O5A C13A H13A 110.0 . . ?
O5A C13A H13B 110.0 . . ?
O5A C13A C14A 108(3) . . ?
H13A C13A H13B 108.4 . . ?
C14A C13A H13A 110.0 . . ?
C14A C13A H13B 110.0 . . ?
C13A C14A H14A 109.5 . . ?
C13A C14A H14B 109.5 . . ?
C13A C14A H14C 109.5 . . ?
H14A C14A H14B 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C12B O5B C13B 119(2) . . ?
O5B C12B C9 111.9(19) . . ?
O6B C12B C9 131(2) . . ?
O6B C12B O5B 115(2) . . ?
O5B C13B H13C 110.9 . . ?
O5B C13B H13D 110.9 . . ?
H13C C13B H13D 108.9 . . ?
C14B C13B O5B 104(3) . . ?
C14B C13B H13C 110.9 . . ?
C14B C13B H13D 110.9 . . ?
C13B C14B H14D 109.5 . . ?
C13B C14B H14E 109.5 . . ?
C13B C14B H14F 109.5 . . ?
H14D C14B H14E 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 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 O3 C5 C4 -5.2(12) . . . . ?
Ni1 O3 C5 C6 179.8(5) . . . . ?
Ni1 O4 C10 C9 17.8(14) . . . . ?
Ni1 O4 C10 C11 -164.9(7) . . . . ?
Ni1 N1 C7 C4 12.5(11) . . . . ?
Ni1 N1 C16 C15 9.9(8) . . . . ?
Ni1 N1 C16 C18 -171.2(6) . . . . ?
Ni1 N2 C8 C9 -18.3(14) . . . . ?
Ni1 N2 C15 C16 -11.7(8) . . . . ?
Ni1 N2 C15 C17 165.9(6) . . . . ?
Ni1 N5 C43 C44 -176.1(7) . . . . ?
Ni1 N5 C47 C46 177.7(9) . . . . ?
Ni1 N6 C48 C49 -172.2(8) . . . . ?
Ni1 N6 C52 C51 173.0(8) . . . . ?
Ni2 O9 C32 C30 -15.6(15) . . . . ?
Ni2 O9 C32 C33 164.0(6) . . . . ?
Ni2 O10 C38 C37 8.7(13) . . . . ?
Ni2 O10 C38 C39 -173.9(5) . . . . ?
Ni2 N3 C28 C26 -166.7(7) . . . . ?
Ni2 N3 C28 C27 8.6(8) . . . . ?
Ni2 N3 C29 C30 8.8(12) . . . . ?
Ni2 N4 C27 C25 173.3(6) . . . . ?
Ni2 N4 C27 C28 -7.2(8) . . . . ?
Ni2 N4 C36 C37 -6.1(12) . . . . ?
Ni2 N7 C53 C54 -170.8(8) . . . . ?
Ni2 N7 C57 C56 172.8(8) . . . . ?
Ni2 N8 C58 C59 -174.7(7) . . . . ?
Ni2 N8 C62 C61 178.0(7) . . . . ?
S1 C19 C20 S2 -0.4(9) . . . . ?
S1 C19 C20 C18 -177.0(7) . . . . ?
S1 C21 C22 S3 -1.3(10) . . . . ?
S1 C21 C22 S4 178.5(5) . . . . ?
S2 C21 C22 S3 -179.3(6) . . . . ?
S2 C21 C22 S4 0.5(10) . . . . ?
S3 C23 C24 S4 -1.5(9) . . . . ?
S3 C23 C24 C26 -179.9(7) . . . . ?
S3 C23 C25 C27 179.0(6) . . . . ?
S4 C24 C26 C28 179.3(7) . . . . ?
O1 C3 C4 C5 -28.1(13) . . . . ?
O1 C3 C4 C7 150.0(8) . . . . ?
O2 C3 C4 C5 153.0(10) . . . . ?
O2 C3 C4 C7 -28.8(12) . . . . ?
O3 C5 C6 F1 -96.0(9) . . . . ?
O3 C5 C6 F2 20.1(11) . . . . ?
O3 C5 C6 F3 144.3(8) . . . . ?
O4 C10 C11 F4 92.2(11) . . . . ?
O4 C10 C11 F5 -22.5(14) . . . . ?
O4 C10 C11 F6 -143.2(10) . . . . ?
O9 C32 C33 F7 131.0(9) . . . . ?
O9 C32 C33 F8 -103.8(9) . . . . ?
O9 C32 C33 F9 10.0(12) . . . . ?
O10 C38 C39 F10 94.3(10) . . . . ?
O10 C38 C39 F11 -23.8(10) . . . . ?
O10 C38 C39 F12 -140.3(8) . . . . ?
N1 C16 C18 C20 179.1(7) . . . . ?
N2 C8 C9 C10 -2.8(16) . . . . ?
N2 C8 C9 C12A -169.1(18) . . . . ?
N2 C8 C9 C12B 159.4(12) . . . . ?
N2 C15 C16 N1 1.4(9) . . . . ?
N2 C15 C16 C18 -177.6(7) . . . . ?
N2 C15 C17 C19 179.3(7) . . . . ?
N3 C29 C30 C31 -172.7(9) . . . . ?
N3 C29 C30 C32 6.5(14) . . . . ?
N4 C27 C28 N3 -0.7(10) . . . . ?
N4 C27 C28 C26 174.9(7) . . . . ?
N4 C36 C37 C38 -8.6(14) . . . . ?
N4 C36 C37 C40 172.9(8) . . . . ?
N5 C43 C44 C45 0.6(15) . . . . ?
N6 C48 C49 C50 0.7(16) . . . . ?
N7 C53 C54 C55 0.2(16) . . . . ?
N8 C58 C59 C60 -6.6(15) . . . . ?
C2 O1 C3 O2 -5.5(13) . . . . ?
C2 O1 C3 C4 175.7(7) . . . . ?
C3 O1 C2 C1 -179.8(9) . . . . ?
C3 C4 C5 O3 170.1(8) . . . . ?
C3 C4 C5 C6 -15.5(14) . . . . ?
C3 C4 C7 N1 -174.3(8) . . . . ?
C4 C5 C6 F1 88.9(10) . . . . ?
C4 C5 C6 F2 -155.0(9) . . . . ?
C4 C5 C6 F3 -30.8(13) . . . . ?
C5 C4 C7 N1 3.9(14) . . . . ?
C7 N1 C16 C15 -164.1(7) . . . . ?
C7 N1 C16 C18 14.9(11) . . . . ?
C7 C4 C5 O3 -7.8(15) . . . . ?
C7 C4 C5 C6 166.6(8) . . . . ?
C8 N2 C15 C16 152.8(8) . . . . ?
C8 N2 C15 C17 -29.5(12) . . . . ?
C8 C9 C10 O4 2.8(16) . . . . ?
C8 C9 C10 C11 -174.4(9) . . . . ?
C8 C9 C12A O5A -122.8(12) . . . . ?
C8 C9 C12A O6A -10(4) . . . . ?
C8 C9 C12B O5B -178(2) . . . . ?
C8 C9 C12B O6B 21(3) . . . . ?
C9 C10 C11 F4 -90.3(12) . . . . ?
C9 C10 C11 F5 155.1(10) . . . . ?
C9 C10 C11 F6 34.3(15) . . . . ?
C10 C9 C12A O5A 72(2) . . . . ?
C10 C9 C12A O6A -176(2) . . . . ?
C10 C9 C12B O5B -18(3) . . . . ?
C10 C9 C12B O6B -179(2) . . . . ?
C15 N2 C8 C9 179.4(9) . . . . ?
C15 C16 C18 C20 -2.0(11) . . . . ?
C15 C17 C19 S1 179.7(6) . . . . ?
C15 C17 C19 C20 -0.8(12) . . . . ?
C16 N1 C7 C4 -174.3(7) . . . . ?
C16 C15 C17 C19 -3.2(11) . . . . ?
C16 C18 C20 S2 -178.4(6) . . . . ?
C16 C18 C20 C19 -2.0(12) . . . . ?
C17 C15 C16 N1 -176.4(7) . . . . ?
C17 C15 C16 C18 4.6(11) . . . . ?
C17 C19 C20 S2 -180.0(6) . . . . ?
C17 C19 C20 C18 3.5(13) . . . . ?
C19 S1 C21 S2 -9.7(5) . . . . ?
C19 S1 C21 C22 172.2(7) . . . . ?
C20 S2 C21 S1 9.5(5) . . . . ?
C20 S2 C21 C22 -172.4(7) . . . . ?
C21 S1 C19 C17 -174.5(7) . . . . ?
C21 S1 C19 C20 6.0(7) . . . . ?
C21 S2 C20 C18 171.2(7) . . . . ?
C21 S2 C20 C19 -5.4(7) . . . . ?
C22 S3 C23 C24 6.6(7) . . . . ?
C22 S3 C23 C25 -174.8(8) . . . . ?
C22 S4 C24 C23 -4.4(7) . . . . ?
C22 S4 C24 C26 174.0(8) . . . . ?
C23 S3 C22 S4 -9.7(6) . . . . ?
C23 S3 C22 C21 170.1(7) . . . . ?
C23 C24 C26 C28 -2.4(13) . . . . ?
C23 C25 C27 N4 -175.8(8) . . . . ?
C23 C25 C27 C28 4.7(12) . . . . ?
C24 S4 C22 S3 9.0(6) . . . . ?
C24 S4 C22 C21 -170.8(7) . . . . ?
C24 C23 C25 C27 -2.5(12) . . . . ?
C24 C26 C28 N3 179.7(8) . . . . ?
C24 C26 C28 C27 4.5(13) . . . . ?
C25 C23 C24 S4 179.9(7) . . . . ?
C25 C23 C24 C26 1.5(12) . . . . ?
C25 C27 C28 N3 178.8(7) . . . . ?
C25 C27 C28 C26 -5.7(12) . . . . ?
C27 N4 C36 C37 -179.4(8) . . . . ?
C28 N3 C29 C30 178.7(8) . . . . ?
C29 N3 C28 C26 22.1(12) . . . . ?
C29 N3 C28 C27 -162.6(8) . . . . ?
C29 C30 C31 O7 -20.9(13) . . . . ?
C29 C30 C31 O8 157.7(11) . . . . ?
C29 C30 C32 O9 -2.7(16) . . . . ?
C29 C30 C32 C33 177.7(8) . . . . ?
C30 C32 C33 F7 -49.3(12) . . . . ?
C30 C32 C33 F8 75.9(12) . . . . ?
C30 C32 C33 F9 -170.4(9) . . . . ?
C31 O7 C34 C35 101.2(14) . . . . ?
C31 C30 C32 O9 176.5(11) . . . . ?
C31 C30 C32 C33 -3.1(15) . . . . ?
C32 C30 C31 O7 159.9(9) . . . . ?
C32 C30 C31 O8 -21.5(18) . . . . ?
C34 O7 C31 O8 0.7(17) . . . . ?
C34 O7 C31 C30 179.5(11) . . . . ?
C36 N4 C27 C25 -12.5(12) . . . . ?
C36 N4 C27 C28 167.0(8) . . . . ?
C36 C37 C38 O10 7.1(15) . . . . ?
C36 C37 C38 C39 -170.1(8) . . . . ?
C36 C37 C40 O11 25.3(12) . . . . ?
C36 C37 C40 O12 -147.5(8) . . . . ?
C37 C38 C39 F10 -88.0(11) . . . . ?
C37 C38 C39 F11 153.9(8) . . . . ?
C37 C38 C39 F12 37.4(11) . . . . ?
C38 C37 C40 O11 -153.2(9) . . . . ?
C38 C37 C40 O12 33.9(12) . . . . ?
C40 O12 C41 C42 -170.5(10) . . . . ?
C40 C37 C38 O10 -174.5(9) . . . . ?
C40 C37 C38 C39 8.4(13) . . . . ?
C41 O12 C40 O11 5.9(13) . . . . ?
C41 O12 C40 C37 178.4(8) . . . . ?
C43 N5 C47 C46 2.6(14) . . . . ?
C43 C44 C45 C46 -1.7(17) . . . . ?
C44 C45 C46 C47 3.2(18) . . . . ?
C45 C46 C47 N5 -3.7(18) . . . . ?
C47 N5 C43 C44 -0.9(12) . . . . ?
C48 N6 C52 C51 -0.9(14) . . . . ?
C48 C49 C50 C51 -4.1(16) . . . . ?
C49 C50 C51 C52 5.2(17) . . . . ?
C50 C51 C52 N6 -2.8(17) . . . . ?
C52 N6 C48 C49 1.9(14) . . . . ?
C53 N7 C57 C56 2.8(14) . . . . ?
C53 C54 C55 C56 -1.3(15) . . . . ?
C54 C55 C56 C57 3.2(16) . . . . ?
C55 C56 C57 N7 -4.0(16) . . . . ?
C57 N7 C53 C54 -0.9(14) . . . . ?
C58 N8 C62 C61 -3.0(13) . . . . ?
C58 C59 C60 C61 3.4(15) . . . . ?
C59 C60 C61 C62 -0.2(15) . . . . ?
C60 C61 C62 N8 -0.2(14) . . . . ?
C62 N8 C58 C59 6.3(13) . . . . ?
C12A C9 C10 O4 167.8(18) . . . . ?
C12A C9 C10 C11 -9(2) . . . . ?
C12A O5A C13A C14A 139(2) . . . . ?
C13A O5A C12A C9 162(2) . . . . ?
C13A O5A C12A O6A 32(3) . . . . ?
C12B C9 C10 O4 -155.0(14) . . . . ?
C12B C9 C10 C11 27.8(18) . . . . ?
C12B O5B C13B C14B -141(4) . . . . ?
C13B O5B C12B C9 -168(2) . . . . ?
C13B O5B C12B O6B -3(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.153 0.500 0.725 755.1 196.1 ?
2 0.000 0.500 0.065 93.3 15.7 ?
3 0.500 -0.283 0.225 755.1 196.1 ?
4 0.500 0.000 0.565 93.3 15.7 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.56(2)
2 0.44(2)

