# Supplementary Information (SI) for ChemComm.
# 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. 
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data_f1
_database_code_depnum_ccdc_archive 'CCDC 2364824'
loop_
_audit_author_name
_audit_author_address
'Ritu Bhardwaj'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2024-06-23 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_audit_creation_date             2024-06-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C30 H35 N6 Ni), 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C62 H73 F12 N13 Ni2 P2'
_chemical_formula_weight         1407.69
_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'
P P 0.1023 0.0942 '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                   21.7635(11)
_cell_length_b                   13.5055(7)
_cell_length_c                   22.7364(12)
_cell_angle_alpha                90
_cell_angle_beta                 108.365(2)
_cell_angle_gamma                90
_cell_volume                     6342.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1166
_cell_measurement_temperature    140.00
_cell_measurement_theta_max      22.39
_cell_measurement_theta_min      2.48
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.731
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5570
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1173 before and 0.0740 after correction.
The Ratio of minimum to maximum transmission is 0.7466.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1326
_diffrn_reflns_av_unetI/netI     0.1053
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            104927
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.154
_diffrn_reflns_theta_min         2.173
_diffrn_ambient_temperature      140.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  D8-venture
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10497
_reflns_number_total             18689
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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         0.599
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     839
_refine_ls_number_reflns         18689
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0563
_refine_ls_restrained_S_all      1.011
_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)+(0.0432P)²+4.2259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1439
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C51(H51), C49(H49), C14(H14), C31(H31), C34(H34), C38(H38), C32(H32), C9(H9),
 C40(H40), C23(H23), C11(H11), C6(H6), C5(H5), C16(H16), C35(H35), C3(H3)
2.b Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C59(H59A,H59B,H59C), C25(H25A,H25B,H25C), C55(H55A,H55B,
 H55C), C62(H62A,H62B,H62C), C61(H61A,H61B,H61C), C26(H26A,H26B,H26C), C29(H29A,
 H29B,H29C), C27(H27A,H27B,H27C), C22(H22A,H22B,H22C), C20(H20A,H20B,H20C),
 C56(H56A,H56B,H56C), C58(H58A,H58B,H58C), C54(H54A,H54B,H54C), C44(H44A,H44B,
 H44C), C43(H43A,H43B,H43C), C21(H21A,H21B,H21C), C45(H45A,H45B,H45C), C63(H63A,
 H63B,H63C)
;
_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 0.54089(2) 0.53754(3) 0.37630(2) 0.02230(9) Uani 1 1 d . . . . .
Ni2 Ni 0.49706(2) 0.38635(3) 0.06688(2) 0.02111(9) Uani 1 1 d . . . . .
P1 P 0.67647(4) 0.20441(6) 0.27419(4) 0.02692(18) Uani 1 1 d . . . . .
P2 P 0.64594(5) 0.02577(7) -0.00986(5) 0.0388(2) Uani 1 1 d . . . . .
F3 F 0.60127(9) 0.17879(15) 0.25611(9) 0.0367(5) Uani 1 1 d . . . . .
F4 F 0.75207(9) 0.23053(14) 0.29207(10) 0.0401(5) Uani 1 1 d . . . . .
F1 F 0.67194(10) 0.26772(15) 0.33203(9) 0.0417(5) Uani 1 1 d . . . . .
F6 F 0.69312(9) 0.10839(14) 0.31700(10) 0.0429(5) Uani 1 1 d . . . . .
F5 F 0.65988(10) 0.30063(15) 0.23192(9) 0.0449(5) Uani 1 1 d . . . . .
F2 F 0.68152(10) 0.14115(16) 0.21674(10) 0.0477(6) Uani 1 1 d . . . . .
N2 N 0.58102(12) 0.56221(17) 0.51341(11) 0.0217(5) Uani 1 1 d . . . . .
N8 N 0.60187(11) 0.51754(17) 0.14198(11) 0.0214(5) Uani 1 1 d . . . . .
N3 N 0.48345(11) 0.61858(17) 0.39712(11) 0.0221(5) Uani 1 1 d . . . . .
N9 N 0.46338(11) 0.50960(17) 0.07185(11) 0.0214(5) Uani 1 1 d . . . . .
N5 N 0.48056(12) 0.44912(18) 0.25150(11) 0.0251(6) Uani 1 1 d . . . . .
N7 N 0.64006(12) 0.38903(18) 0.11034(11) 0.0235(5) Uani 1 1 d . . . . .
N11 N 0.40884(12) 0.26700(17) -0.03305(11) 0.0236(5) Uani 1 1 d . . . . .
N4 N 0.42470(12) 0.57148(18) 0.26636(11) 0.0233(5) Uani 1 1 d . . . . .
N10 N 0.35809(12) 0.38880(17) -0.00896(11) 0.0226(5) Uani 1 1 d . . . . .
N12 N 0.51973(12) 0.25567(18) 0.08822(11) 0.0253(6) Uani 1 1 d . . . . .
N1 N 0.62891(12) 0.43878(17) 0.48750(12) 0.0244(5) Uani 1 1 d . . . . .
N6 N 0.61395(13) 0.50682(19) 0.35348(12) 0.0262(6) Uani 1 1 d . . . . .
F7 F 0.64640(14) -0.02645(19) 0.05381(12) 0.0788(9) Uani 1 1 d . . . . .
F11 F 0.60457(13) -0.0643(2) -0.04693(13) 0.0766(8) Uani 1 1 d . . . . .
C46 C 0.44975(14) 0.6571(2) 0.11791(14) 0.0223(6) Uani 1 1 d . . . . .
F12 F 0.68726(15) 0.11144(18) 0.03093(15) 0.0861(10) Uani 1 1 d . . . . .
C18 C 0.49491(14) 0.6670(2) 0.45339(14) 0.0221(6) Uani 1 1 d . . . . .
C47 C 0.49332(14) 0.5842(2) 0.11229(13) 0.0214(6) Uani 1 1 d . . . . .
C41 C 0.38732(14) 0.6260(2) 0.07756(13) 0.0213(6) Uani 1 1 d . . . . .
C4 C 0.48127(14) 0.5220(2) 0.29289(14) 0.0235(6) Uani 1 1 d . . . . .
C36 C 0.39869(14) 0.5349(2) 0.05199(13) 0.0221(6) Uani 1 1 d . . . . .
C48 C 0.55822(14) 0.5899(2) 0.14929(13) 0.0214(6) Uani 1 1 d . . . . .
C12 C 0.41454(14) 0.7538(2) 0.38400(13) 0.0232(6) Uani 1 1 d . . . . .
C37 C 0.34641(15) 0.4806(2) 0.01550(13) 0.0232(6) Uani 1 1 d . . . . .
C17 C 0.53983(14) 0.6450(2) 0.50996(14) 0.0226(6) Uani 1 1 d . . . . .
C7 C 0.43411(14) 0.6718(2) 0.35567(13) 0.0222(6) Uani 1 1 d . . . . .
C1 C 0.58697(14) 0.5130(2) 0.46291(14) 0.0234(6) Uani 1 1 d . . . . .
C39 C 0.27222(14) 0.6081(2) 0.02856(14) 0.0241(6) Uani 1 1 d . . . . .
C51 C 0.46977(15) 0.7351(2) 0.16027(14) 0.0240(6) Uani 1 1 d . . . . .
H51 H 0.439731 0.784394 0.163206 0.029 Uiso 1 1 calc R U . . .
C49 C 0.57736(15) 0.6670(2) 0.19147(14) 0.0247(6) Uani 1 1 d . . . . .
H49 H 0.621326 0.670721 0.216814 0.030 Uiso 1 1 calc R U . . .
C14 C 0.45947(15) 0.8100(2) 0.49951(14) 0.0256(7) Uani 1 1 d . . . . .
H14 H 0.432489 0.866563 0.495352 0.031 Uiso 1 1 calc R U . . .
C31 C 0.66875(14) 0.5262(2) 0.16288(14) 0.0266(7) Uani 1 1 d . . . . .
H31 H 0.693141 0.579035 0.186629 0.032 Uiso 1 1 calc R U . . .
C50 C 0.53376(14) 0.7399(2) 0.19789(14) 0.0229(6) Uani 1 1 d . . . . .
C15 C 0.50382(14) 0.7874(2) 0.55645(14) 0.0240(6) Uani 1 1 d . . . . .
C13 C 0.45422(14) 0.7502(2) 0.44827(14) 0.0233(6) Uani 1 1 d . . . . .
C34 C 0.31289(16) 0.3357(2) -0.05527(14) 0.0280(7) Uani 1 1 d . . . . .
H34 H 0.268121 0.350104 -0.073063 0.034 Uiso 1 1 calc R U . . .
C38 C 0.28429(15) 0.5169(2) 0.00428(14) 0.0255(7) Uani 1 1 d . . . . .
H38 H 0.248717 0.479219 -0.020577 0.031 Uiso 1 1 calc R U . . .
C32 C 0.69210(15) 0.4464(2) 0.14332(14) 0.0264(7) Uani 1 1 d . . . . .
H32 H 0.736537 0.431454 0.150653 0.032 Uiso 1 1 calc R U . . .
C9 C 0.35727(14) 0.7197(2) 0.25924(14) 0.0254(7) Uani 1 1 d . . . . .
H9 H 0.337426 0.708135 0.216194 0.030 Uiso 1 1 calc R U . . .
C40 C 0.32477(14) 0.6625(2) 0.06466(14) 0.0235(6) Uani 1 1 d . . . . .
H40 H 0.317892 0.725010 0.080636 0.028 Uiso 1 1 calc R U . . .
C23 C 0.61938(15) 0.5187(2) 0.56798(14) 0.0268(7) Uani 1 1 d . . . . .
H23 H 0.623616 0.539397 0.609011 0.032 Uiso 1 1 calc R U . . .
C8 C 0.40464(14) 0.6548(2) 0.29327(14) 0.0236(6) Uani 1 1 d . . . . .
C2 C 0.58347(14) 0.4315(2) 0.10931(13) 0.0219(6) Uani 1 1 d . . . . .
F10 F 0.58092(14) 0.0770(3) -0.01131(15) 0.1008(11) Uani 1 1 d . . . . .
C11 C 0.36681(14) 0.8178(2) 0.34976(14) 0.0265(7) Uani 1 1 d . . . . .
H11 H 0.353887 0.872490 0.369402 0.032 Uiso 1 1 calc R U . . .
C6 C 0.42513(15) 0.4533(2) 0.20108(14) 0.0280(7) Uani 1 1 d . . . . .
H6 H 0.414019 0.409999 0.166374 0.034 Uiso 1 1 calc R U . . .
C42 C 0.20341(14) 0.6470(2) 0.01716(15) 0.0272(7) Uani 1 1 d . . . . .
C33 C 0.41786(15) 0.3462(2) 0.00567(14) 0.0238(6) Uani 1 1 d . . . . .
C5 C 0.39003(15) 0.5292(2) 0.21004(14) 0.0262(7) Uani 1 1 d . . . . .
H5 H 0.349204 0.550266 0.183119 0.031 Uiso 1 1 calc R U . . .
C60 C 0.64965(15) 0.2970(2) 0.08078(15) 0.0288(7) Uani 1 1 d . . . . .
H60A H 0.688860 0.302254 0.068543 0.043 Uiso 1 1 calc R U . . .
H60B H 0.612222 0.285016 0.043983 0.043 Uiso 1 1 calc R U . . .
H60C H 0.654303 0.242006 0.109967 0.043 Uiso 1 1 calc R U . . .
C16 C 0.54365(14) 0.7040(2) 0.56058(14) 0.0241(6) Uani 1 1 d . . . . .
H16 H 0.574220 0.687783 0.599491 0.029 Uiso 1 1 calc R U . . .
C59 C 0.45863(15) 0.2013(2) -0.04200(14) 0.0277(7) Uani 1 1 d . . . . .
H59A H 0.500695 0.234833 -0.028189 0.042 Uiso 1 1 calc R U . . .
H59B H 0.447855 0.184478 -0.086021 0.042 Uiso 1 1 calc R U . . .
H59C H 0.460685 0.140664 -0.017801 0.042 Uiso 1 1 calc R U . . .
C25 C 0.44467(16) 0.8640(2) 0.62311(15) 0.0317(7) Uani 1 1 d . . . . .
H25A H 0.448297 0.910352 0.657222 0.047 Uiso 1 1 calc R U . . .
H25B H 0.432053 0.798646 0.634058 0.047 Uiso 1 1 calc R U . . .
H25C H 0.411832 0.888022 0.585554 0.047 Uiso 1 1 calc R U . . .
C10 C 0.33793(14) 0.8019(2) 0.28672(14) 0.0257(7) Uani 1 1 d . . . . .
C28 C 0.66125(16) 0.5046(2) 0.34246(15) 0.0282(7) Uani 1 1 d . . . . .
C24 C 0.50992(15) 0.8564(2) 0.61142(14) 0.0274(7) Uani 1 1 d . . . . .
F9 F 0.70957(13) -0.0303(2) -0.00701(18) 0.1088(13) Uani 1 1 d . . . . .
C53 C 0.55891(16) 0.8218(2) 0.24615(14) 0.0287(7) Uani 1 1 d . . . . .
C57 C 0.52941(15) 0.1762(2) 0.10487(14) 0.0271(7) Uani 1 1 d . . . . .
C35 C 0.34524(15) 0.2604(2) -0.06955(14) 0.0286(7) Uani 1 1 d . . . . .
H35 H 0.327400 0.210764 -0.099722 0.034 Uiso 1 1 calc R U . . .
C3 C 0.64929(15) 0.4417(2) 0.55137(14) 0.0273(7) Uani 1 1 d . . . . .
H3 H 0.678946 0.397582 0.578536 0.033 Uiso 1 1 calc R U . . .
C55 C 0.61531(16) 0.8761(2) 0.23406(17) 0.0345(8) Uani 1 1 d . . . . .
H55A H 0.602022 0.899593 0.191111 0.052 Uiso 1 1 calc R U . . .
H55B H 0.652101 0.830761 0.241038 0.052 Uiso 1 1 calc R U . . .
H55C H 0.628013 0.932644 0.262284 0.052 Uiso 1 1 calc R U . . .
C62 C 0.64918(16) 0.3587(2) 0.45457(15) 0.0321(8) Uani 1 1 d . . . . .
H62A H 0.616314 0.348754 0.414144 0.048 Uiso 1 1 calc R U . . .
H62B H 0.654309 0.297608 0.478893 0.048 Uiso 1 1 calc R U . . .
H62C H 0.690533 0.376046 0.448581 0.048 Uiso 1 1 calc R U . . .
C61 C 0.53019(16) 0.3744(2) 0.25537(15) 0.0313(7) Uani 1 1 d . . . . .
H61A H 0.563787 0.402279 0.239971 0.047 Uiso 1 1 calc R U . . .
H61B H 0.510494 0.316908 0.230120 0.047 Uiso 1 1 calc R U . . .
H61C H 0.549593 0.353763 0.298598 0.047 Uiso 1 1 calc R U . . .
C26 C 0.53008(17) 0.9603(2) 0.59668(16) 0.0335(8) Uani 1 1 d . . . . .
H26A H 0.498114 0.985361 0.558869 0.050 Uiso 1 1 calc R U . . .
H26B H 0.572622 0.956789 0.590538 0.050 Uiso 1 1 calc R U . . .
H26C H 0.532345 1.005054 0.631244 0.050 Uiso 1 1 calc R U . . .
C19 C 0.28521(16) 0.8710(2) 0.24678(15) 0.0303(7) Uani 1 1 d . . . . .
C29 C 0.72186(16) 0.4996(3) 0.32890(17) 0.0397(9) Uani 1 1 d . . . . .
H29A H 0.717097 0.455054 0.293711 0.060 Uiso 1 1 calc R U . . .
H29B H 0.755872 0.474474 0.365242 0.060 Uiso 1 1 calc R U . . .
H29C H 0.733651 0.565883 0.318558 0.060 Uiso 1 1 calc R U . . .
F8 F 0.6457(2) 0.0757(3) -0.07081(16) 0.1172(13) Uani 1 1 d . . . . .
C27 C 0.56009(16) 0.8209(3) 0.67139(15) 0.0352(8) Uani 1 1 d . . . . .
H27A H 0.559948 0.865257 0.705451 0.053 Uiso 1 1 calc R U . . .
H27B H 0.603144 0.821097 0.666265 0.053 Uiso 1 1 calc R U . . .
H27C H 0.549297 0.753540 0.680863 0.053 Uiso 1 1 calc R U . . .
C22 C 0.21981(16) 0.8171(3) 0.22918(17) 0.0396(9) Uani 1 1 d . . . . .
H22A H 0.222480 0.755952 0.206881 0.059 Uiso 1 1 calc R U . . .
H22B H 0.186071 0.859944 0.202571 0.059 Uiso 1 1 calc R U . . .
H22C H 0.209141 0.800906 0.266845 0.059 Uiso 1 1 calc R U . . .
C20 C 0.27836(18) 0.9659(3) 0.28112(17) 0.0424(9) Uani 1 1 d . . . . .
H20A H 0.264165 0.949066 0.316726 0.064 Uiso 1 1 calc R U . . .
H20B H 0.246311 1.009477 0.253003 0.064 Uiso 1 1 calc R U . . .
H20C H 0.320237 0.999899 0.295588 0.064 Uiso 1 1 calc R U . . .
C56 C 0.50611(17) 0.8970(2) 0.24496(18) 0.0402(9) Uani 1 1 d . . . . .
H56A H 0.524367 0.949751 0.274993 0.060 Uiso 1 1 calc R U . . .
H56B H 0.471049 0.863939 0.255781 0.060 Uiso 1 1 calc R U . . .
H56C H 0.489031 0.925602 0.203361 0.060 Uiso 1 1 calc R U . . .
C58 C 0.54344(17) 0.0741(2) 0.12406(16) 0.0365(8) Uani 1 1 d . . . . .
H58A H 0.506415 0.032417 0.102313 0.055 Uiso 1 1 calc R U . . .
H58B H 0.551563 0.068920 0.168862 0.055 Uiso 1 1 calc R U . . .
H58C H 0.581841 0.052078 0.113981 0.055 Uiso 1 1 calc R U . . .
C54 C 0.5819(2) 0.7763(3) 0.31126(16) 0.0472(10) Uani 1 1 d . . . . .
H54A H 0.618705 0.732264 0.314851 0.071 Uiso 1 1 calc R U . . .
H54B H 0.546513 0.738471 0.318366 0.071 Uiso 1 1 calc R U . . .
H54C H 0.595288 0.829256 0.342174 0.071 Uiso 1 1 calc R U . . .
C44 C 0.15174(16) 0.5746(3) -0.0202(2) 0.0455(10) Uani 1 1 d . . . . .
H44A H 0.108686 0.602905 -0.026550 0.068 Uiso 1 1 calc R U . . .
H44B H 0.155583 0.511948 0.002427 0.068 Uiso 1 1 calc R U . . .
H44C H 0.157860 0.562468 -0.060522 0.068 Uiso 1 1 calc R U . . .
C43 C 0.19370(17) 0.7446(3) -0.01847(19) 0.0438(9) Uani 1 1 d . . . . .
H43A H 0.201756 0.734551 -0.058094 0.066 Uiso 1 1 calc R U . . .
H43B H 0.223937 0.794184 0.005984 0.066 Uiso 1 1 calc R U . . .
H43C H 0.149164 0.767673 -0.026158 0.066 Uiso 1 1 calc R U . . .
C21 C 0.30062(18) 0.9011(3) 0.18800(16) 0.0397(9) Uani 1 1 d . . . . .
H21A H 0.341993 0.936568 0.199444 0.060 Uiso 1 1 calc R U . . .
H21B H 0.266207 0.944239 0.162678 0.060 Uiso 1 1 calc R U . . .
H21C H 0.303525 0.841678 0.164263 0.060 Uiso 1 1 calc R U . . .
C45 C 0.19308(18) 0.6630(3) 0.07960(18) 0.0484(10) Uani 1 1 d . . . . .
H45A H 0.148463 0.684706 0.073130 0.073 Uiso 1 1 calc R U . . .
H45B H 0.223151 0.713796 0.102859 0.073 Uiso 1 1 calc R U . . .
H45C H 0.200969 0.600852 0.103037 0.073 Uiso 1 1 calc R U . . .
N13 N 0.7453(4) 0.1897(6) 0.5739(4) 0.129(3) Uani 1 1 d . . . . .
C64 C 0.7885(5) 0.2393(8) 0.5965(5) 0.125(4) Uani 1 1 d . . . . .
C63 C 0.8449(5) 0.2996(6) 0.6280(5) 0.189(5) Uani 1 1 d . . . . .
H63A H 0.859614 0.334745 0.597130 0.283 Uiso 1 1 calc R U . . .
H63B H 0.879779 0.256827 0.652976 0.283 Uiso 1 1 calc R U . . .
H63C H 0.833302 0.347734 0.654947 0.283 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N3 1.832(2) . ?
Ni1 N6 1.868(3) . ?
Ni1 C4 1.943(3) . ?
Ni1 C1 1.936(3) . ?
Ni2 N9 1.837(2) . ?
Ni2 N12 1.856(3) . ?
Ni2 C2 1.923(3) . ?
Ni2 C33 1.921(3) . ?
P1 F3 1.595(2) . ?
P1 F4 1.605(2) . ?
P1 F1 1.597(2) . ?
P1 F6 1.593(2) . ?
P1 F5 1.589(2) . ?
P1 F2 1.593(2) . ?
P2 F7 1.607(3) . ?
P2 F11 1.588(3) . ?
P2 F12 1.575(3) . ?
P2 F10 1.566(3) . ?
P2 F9 1.562(3) . ?
P2 F8 1.540(3) . ?
N2 C17 1.419(4) . ?
N2 C1 1.368(4) . ?
N2 C23 1.389(4) . ?
N8 C48 1.409(4) . ?
N8 C31 1.386(4) . ?
N8 C2 1.369(4) . ?
N3 C18 1.388(4) . ?
N3 C7 1.386(4) . ?
N9 C47 1.381(4) . ?
N9 C36 1.379(4) . ?
N5 C4 1.358(4) . ?
N5 C6 1.379(4) . ?
N5 C61 1.461(4) . ?
N7 C32 1.382(4) . ?
N7 C2 1.352(4) . ?
N7 C60 1.458(4) . ?
N11 C33 1.360(4) . ?
N11 C59 1.463(4) . ?
N11 C35 1.374(4) . ?
N4 C4 1.363(4) . ?
N4 C8 1.414(4) . ?
N4 C5 1.388(4) . ?
N10 C37 1.414(4) . ?
N10 C34 1.392(4) . ?
N10 C33 1.364(4) . ?
N12 C57 1.135(4) . ?
N1 C1 1.353(4) . ?
N1 C3 1.379(4) . ?
N1 C62 1.460(4) . ?
N6 C28 1.134(4) . ?
C46 C47 1.401(4) . ?
C46 C41 1.442(4) . ?
C46 C51 1.401(4) . ?
C18 C17 1.381(4) . ?
C18 C13 1.412(4) . ?
C47 C48 1.400(4) . ?
C41 C36 1.416(4) . ?
C41 C40 1.389(4) . ?
C36 C37 1.388(4) . ?
C48 C49 1.388(4) . ?
C12 C7 1.413(4) . ?
C12 C13 1.445(4) . ?
C12 C11 1.387(4) . ?
C37 C38 1.385(4) . ?
C17 C16 1.381(4) . ?
C7 C8 1.380(4) . ?
C39 C38 1.407(4) . ?
C39 C40 1.389(4) . ?
C39 C42 1.530(4) . ?
C51 H51 0.9500 . ?
C51 C50 1.387(4) . ?
C49 H49 0.9500 . ?
C49 C50 1.406(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(4) . ?
C14 C13 1.392(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.326(4) . ?
C50 C53 1.532(4) . ?
C15 C16 1.406(4) . ?
C15 C24 1.531(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.334(4) . ?
C38 H38 0.9500 . ?
C32 H32 0.9500 . ?
C9 H9 0.9500 . ?
C9 C8 1.389(4) . ?
C9 C10 1.402(4) . ?
C40 H40 0.9500 . ?
C23 H23 0.9500 . ?
C23 C3 1.343(4) . ?
C11 H11 0.9500 . ?
C11 C10 1.388(4) . ?
C6 H6 0.9500 . ?
C6 C5 1.332(4) . ?
C42 C44 1.530(4) . ?
C42 C43 1.527(5) . ?
C42 C45 1.521(5) . ?
C5 H5 0.9500 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C16 H16 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C24 1.528(4) . ?
C10 C19 1.535(4) . ?
C28 C29 1.448(5) . ?
C24 C26 1.539(4) . ?
C24 C27 1.531(4) . ?
C53 C55 1.527(5) . ?
C53 C56 1.528(5) . ?
C53 C54 1.534(5) . ?
C57 C58 1.449(4) . ?
C35 H35 0.9500 . ?
C3 H3 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C19 C22 1.536(5) . ?
C19 C20 1.532(5) . ?
C19 C21 1.532(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
N13 C64 1.137(12) . ?
C64 C63 1.460(13) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 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
N3 Ni1 N6 156.08(11) . . ?
N3 Ni1 C4 90.95(11) . . ?
N3 Ni1 C1 90.93(11) . . ?
N6 Ni1 C4 94.02(12) . . ?
N6 Ni1 C1 91.78(12) . . ?
C1 Ni1 C4 161.26(12) . . ?
N9 Ni2 N12 157.57(11) . . ?
N9 Ni2 C2 91.59(11) . . ?
N9 Ni2 C33 90.90(11) . . ?
N12 Ni2 C2 91.91(11) . . ?
N12 Ni2 C33 91.44(11) . . ?
C33 Ni2 C2 164.94(13) . . ?
F3 P1 F4 179.71(13) . . ?
F3 P1 F1 90.23(11) . . ?
F1 P1 F4 89.89(12) . . ?
F6 P1 F3 89.90(11) . . ?
F6 P1 F4 90.37(10) . . ?
F6 P1 F1 89.65(12) . . ?
F6 P1 F2 90.19(12) . . ?
F5 P1 F3 90.14(11) . . ?
F5 P1 F4 89.60(11) . . ?
F5 P1 F1 89.94(12) . . ?
F5 P1 F6 179.59(13) . . ?
F5 P1 F2 90.23(12) . . ?
F2 P1 F3 90.15(11) . . ?
F2 P1 F4 89.74(12) . . ?
F2 P1 F1 179.59(13) . . ?
F11 P2 F7 89.06(15) . . ?
F12 P2 F7 87.23(16) . . ?
F12 P2 F11 176.28(18) . . ?
F10 P2 F7 87.83(18) . . ?
F10 P2 F11 88.26(18) . . ?
F10 P2 F12 91.85(18) . . ?
F9 P2 F7 89.8(2) . . ?
F9 P2 F11 89.87(16) . . ?
F9 P2 F12 89.86(17) . . ?
F9 P2 F10 177.0(2) . . ?
F8 P2 F7 179.8(2) . . ?
F8 P2 F11 91.0(2) . . ?
F8 P2 F12 92.7(2) . . ?
F8 P2 F10 92.3(2) . . ?
F8 P2 F9 90.1(2) . . ?
C1 N2 C17 124.1(2) . . ?
C1 N2 C23 110.8(2) . . ?
C23 N2 C17 125.0(3) . . ?
C31 N8 C48 125.1(2) . . ?
C2 N8 C48 124.0(2) . . ?
C2 N8 C31 110.7(2) . . ?
C18 N3 Ni1 125.49(19) . . ?
C7 N3 Ni1 125.4(2) . . ?
C7 N3 C18 105.0(2) . . ?
C47 N9 Ni2 126.03(19) . . ?
C36 N9 Ni2 126.19(19) . . ?
C36 N9 C47 104.9(2) . . ?
C4 N5 C6 111.3(3) . . ?
C4 N5 C61 127.8(3) . . ?
C6 N5 C61 121.0(3) . . ?
C32 N7 C60 121.1(3) . . ?
C2 N7 C32 110.9(2) . . ?
C2 N7 C60 128.0(3) . . ?
C33 N11 C59 127.2(3) . . ?
C33 N11 C35 110.8(3) . . ?
C35 N11 C59 121.7(2) . . ?
C4 N4 C8 123.9(2) . . ?
C4 N4 C5 111.0(3) . . ?
C5 N4 C8 125.1(2) . . ?
C34 N10 C37 125.3(3) . . ?
C33 N10 C37 123.3(2) . . ?
C33 N10 C34 111.1(2) . . ?
C57 N12 Ni2 172.9(3) . . ?
C1 N1 C3 111.4(3) . . ?
C1 N1 C62 127.6(3) . . ?
C3 N1 C62 120.8(2) . . ?
C28 N6 Ni1 168.1(3) . . ?
C47 C46 C41 105.4(2) . . ?
C51 C46 C47 121.2(3) . . ?
C51 C46 C41 133.1(3) . . ?
N3 C18 C13 111.9(2) . . ?
C17 C18 N3 128.8(3) . . ?
C17 C18 C13 119.3(3) . . ?
N9 C47 C46 112.5(3) . . ?
N9 C47 C48 128.0(3) . . ?
C48 C47 C46 119.3(3) . . ?
C36 C41 C46 105.2(2) . . ?
C40 C41 C46 134.1(3) . . ?
C40 C41 C36 120.5(3) . . ?
N5 C4 Ni1 127.8(2) . . ?
N5 C4 N4 103.7(2) . . ?
N4 C4 Ni1 127.7(2) . . ?
N9 C36 C41 111.9(2) . . ?
N9 C36 C37 128.7(3) . . ?
C37 C36 C41 119.2(3) . . ?
C47 C48 N8 118.8(3) . . ?
C49 C48 N8 122.4(3) . . ?
C49 C48 C47 118.9(3) . . ?
C7 C12 C13 105.3(2) . . ?
C11 C12 C7 120.9(3) . . ?
C11 C12 C13 133.8(3) . . ?
C36 C37 N10 118.9(3) . . ?
C38 C37 N10 121.7(3) . . ?
C38 C37 C36 119.4(3) . . ?
C18 C17 N2 118.1(3) . . ?
C18 C17 C16 119.4(3) . . ?
C16 C17 N2 122.5(3) . . ?
N3 C7 C12 112.2(3) . . ?
C8 C7 N3 128.5(3) . . ?
C8 C7 C12 119.4(3) . . ?
N2 C1 Ni1 128.0(2) . . ?
N1 C1 Ni1 127.8(2) . . ?
N1 C1 N2 104.1(3) . . ?
C38 C39 C42 121.8(3) . . ?
C40 C39 C38 118.3(3) . . ?
C40 C39 C42 119.9(3) . . ?
C46 C51 H51 120.2 . . ?
C50 C51 C46 119.6(3) . . ?
C50 C51 H51 120.2 . . ?
C48 C49 H49 118.9 . . ?
C48 C49 C50 122.1(3) . . ?
C50 C49 H49 118.9 . . ?
C15 C14 H14 119.9 . . ?
C15 C14 C13 120.3(3) . . ?
C13 C14 H14 119.9 . . ?
N8 C31 H31 126.6 . . ?
C32 C31 N8 106.8(3) . . ?
C32 C31 H31 126.6 . . ?
C51 C50 C49 118.8(3) . . ?
C51 C50 C53 122.6(3) . . ?
C49 C50 C53 118.6(3) . . ?
C14 C15 C16 118.2(3) . . ?
C14 C15 C24 119.0(3) . . ?
C16 C15 C24 122.7(3) . . ?
C18 C13 C12 105.6(3) . . ?
C14 C13 C18 120.5(3) . . ?
C14 C13 C12 133.8(3) . . ?
N10 C34 H34 127.0 . . ?
C35 C34 N10 106.0(3) . . ?
C35 C34 H34 127.0 . . ?
C37 C38 C39 122.0(3) . . ?
C37 C38 H38 119.0 . . ?
C39 C38 H38 119.0 . . ?
N7 C32 H32 126.2 . . ?
C31 C32 N7 107.6(3) . . ?
C31 C32 H32 126.2 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.8(3) . . ?
C10 C9 H9 119.1 . . ?
C41 C40 H40 119.8 . . ?
C39 C40 C41 120.5(3) . . ?
C39 C40 H40 119.8 . . ?
N2 C23 H23 126.7 . . ?
C3 C23 N2 106.5(3) . . ?
C3 C23 H23 126.7 . . ?
C7 C8 N4 118.1(3) . . ?
C7 C8 C9 119.4(3) . . ?
C9 C8 N4 122.5(3) . . ?
N8 C2 Ni2 127.9(2) . . ?
N7 C2 Ni2 128.0(2) . . ?
N7 C2 N8 104.0(2) . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 119.9(3) . . ?
C10 C11 H11 120.1 . . ?
N5 C6 H6 126.3 . . ?
C5 C6 N5 107.3(3) . . ?
C5 C6 H6 126.3 . . ?
C39 C42 C44 112.6(3) . . ?
C43 C42 C39 110.5(3) . . ?
C43 C42 C44 107.6(3) . . ?
C45 C42 C39 108.4(3) . . ?
C45 C42 C44 108.1(3) . . ?
C45 C42 C43 109.6(3) . . ?
N11 C33 Ni2 127.2(2) . . ?
N11 C33 N10 104.0(2) . . ?
N10 C33 Ni2 128.8(2) . . ?
N4 C5 H5 126.7 . . ?
C6 C5 N4 106.7(3) . . ?
C6 C5 H5 126.7 . . ?
N7 C60 H60A 109.5 . . ?
N7 C60 H60B 109.5 . . ?
N7 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C17 C16 C15 122.2(3) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
N11 C59 H59A 109.5 . . ?
N11 C59 H59B 109.5 . . ?
N11 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
C9 C10 C19 119.4(3) . . ?
C11 C10 C9 118.7(3) . . ?
C11 C10 C19 121.8(3) . . ?
N6 C28 C29 178.8(4) . . ?
C15 C24 C26 109.6(3) . . ?
C25 C24 C15 109.7(3) . . ?
C25 C24 C26 108.7(3) . . ?
C25 C24 C27 107.9(3) . . ?
C27 C24 C15 113.0(3) . . ?
C27 C24 C26 107.9(3) . . ?
C50 C53 C54 109.7(3) . . ?
C55 C53 C50 110.1(3) . . ?
C55 C53 C56 108.7(3) . . ?
C55 C53 C54 109.2(3) . . ?
C56 C53 C50 111.7(3) . . ?
C56 C53 C54 107.4(3) . . ?
N12 C57 C58 177.3(4) . . ?
N11 C35 H35 125.9 . . ?
C34 C35 N11 108.2(3) . . ?
C34 C35 H35 125.9 . . ?
N1 C3 H3 126.4 . . ?
C23 C3 N1 107.2(3) . . ?
C23 C3 H3 126.4 . . ?
C53 C55 H55A 109.5 . . ?
C53 C55 H55B 109.5 . . ?
C53 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
N1 C62 H62A 109.5 . . ?
N1 C62 H62B 109.5 . . ?
N1 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N5 C61 H61A 109.5 . . ?
N5 C61 H61B 109.5 . . ?
N5 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C10 C19 C22 108.9(3) . . ?
C20 C19 C10 112.4(3) . . ?
C20 C19 C22 107.4(3) . . ?
C21 C19 C10 110.4(3) . . ?
C21 C19 C22 109.8(3) . . ?
C21 C19 C20 107.8(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
C53 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N13 C64 C63 177.3(11) . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 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 N3 C18 C17 -21.2(4) . . . . ?
Ni1 N3 C18 C13 157.6(2) . . . . ?
Ni1 N3 C7 C12 -157.2(2) . . . . ?
Ni1 N3 C7 C8 21.8(4) . . . . ?
Ni2 N9 C47 C46 -162.5(2) . . . . ?
Ni2 N9 C47 C48 12.7(4) . . . . ?
Ni2 N9 C36 C41 163.4(2) . . . . ?
Ni2 N9 C36 C37 -11.8(5) . . . . ?
N2 C17 C16 C15 178.3(3) . . . . ?
N2 C23 C3 N1 -0.2(3) . . . . ?
N8 C48 C49 C50 179.0(3) . . . . ?
N8 C31 C32 N7 0.2(3) . . . . ?
N3 Ni1 N6 C28 13.5(14) . . . . ?
N3 C18 C17 N2 0.0(5) . . . . ?
N3 C18 C17 C16 179.3(3) . . . . ?
N3 C18 C13 C12 -0.1(3) . . . . ?
N3 C18 C13 C14 -178.4(3) . . . . ?
N3 C7 C8 N4 1.7(5) . . . . ?
N3 C7 C8 C9 -177.6(3) . . . . ?
N9 C47 C48 N8 6.7(5) . . . . ?
N9 C47 C48 C49 -173.8(3) . . . . ?
N9 C36 C37 N10 -4.0(5) . . . . ?
N9 C36 C37 C38 175.6(3) . . . . ?
N5 C6 C5 N4 0.2(3) . . . . ?
N10 C37 C38 C39 179.9(3) . . . . ?
N10 C34 C35 N11 -0.1(4) . . . . ?
N12 Ni2 N9 C47 79.7(4) . . . . ?
N12 Ni2 N9 C36 -77.9(4) . . . . ?
N6 Ni1 N3 C18 -73.9(4) . . . . ?
N6 Ni1 N3 C7 79.8(4) . . . . ?
C46 C47 C48 N8 -178.3(3) . . . . ?
C46 C47 C48 C49 1.2(4) . . . . ?
C46 C41 C36 N9 -2.1(3) . . . . ?
C46 C41 C36 C37 173.6(3) . . . . ?
C46 C41 C40 C39 -171.6(3) . . . . ?
C46 C51 C50 C49 1.4(4) . . . . ?
C46 C51 C50 C53 -178.8(3) . . . . ?
C18 N3 C7 C12 0.9(3) . . . . ?
C18 N3 C7 C8 179.9(3) . . . . ?
C18 C17 C16 C15 -1.0(4) . . . . ?
C47 N9 C36 C41 2.0(3) . . . . ?
C47 N9 C36 C37 -173.2(3) . . . . ?
C47 C46 C41 C36 1.3(3) . . . . ?
C47 C46 C41 C40 176.2(3) . . . . ?
C47 C46 C51 C50 -0.7(4) . . . . ?
C47 C48 C49 C50 -0.4(4) . . . . ?
C41 C46 C47 N9 -0.2(3) . . . . ?
C41 C46 C47 C48 -175.9(3) . . . . ?
C41 C46 C51 C50 173.1(3) . . . . ?
C41 C36 C37 N10 -178.9(3) . . . . ?
C41 C36 C37 C38 0.7(4) . . . . ?
C4 Ni1 N3 C18 -176.0(2) . . . . ?
C4 Ni1 N3 C7 -22.4(2) . . . . ?
C4 Ni1 N6 C28 115.0(13) . . . . ?
C4 N5 C6 C5 0.1(4) . . . . ?
C4 N4 C8 C7 -17.5(4) . . . . ?
C4 N4 C8 C9 161.8(3) . . . . ?
C4 N4 C5 C6 -0.3(3) . . . . ?
C36 N9 C47 C46 -1.1(3) . . . . ?
C36 N9 C47 C48 174.2(3) . . . . ?
C36 C41 C40 C39 2.7(4) . . . . ?
C36 C37 C38 C39 0.3(5) . . . . ?
C48 N8 C31 C32 -175.7(3) . . . . ?
C48 N8 C2 Ni2 -0.7(4) . . . . ?
C48 N8 C2 N7 175.4(2) . . . . ?
C48 C49 C50 C51 -0.8(5) . . . . ?
C48 C49 C50 C53 179.3(3) . . . . ?
C12 C7 C8 N4 -179.3(3) . . . . ?
C12 C7 C8 C9 1.3(4) . . . . ?
C12 C11 C10 C9 1.1(5) . . . . ?
C12 C11 C10 C19 -179.6(3) . . . . ?
C37 N10 C34 C35 173.0(3) . . . . ?
C37 N10 C33 Ni2 7.7(4) . . . . ?
C37 N10 C33 N11 -172.8(3) . . . . ?
C17 N2 C1 Ni1 -2.4(4) . . . . ?
C17 N2 C1 N1 -178.1(2) . . . . ?
C17 N2 C23 C3 178.4(3) . . . . ?
C17 C18 C13 C12 178.8(3) . . . . ?
C17 C18 C13 C14 0.4(4) . . . . ?
C7 N3 C18 C17 -179.2(3) . . . . ?
C7 N3 C18 C13 -0.5(3) . . . . ?
C7 C12 C13 C18 0.6(3) . . . . ?
C7 C12 C13 C14 178.6(3) . . . . ?
C7 C12 C11 C10 -0.4(5) . . . . ?
C1 Ni1 N3 C18 22.6(2) . . . . ?
C1 Ni1 N3 C7 176.3(2) . . . . ?
C1 Ni1 N6 C28 -82.8(13) . . . . ?
C1 N2 C17 C18 11.7(4) . . . . ?
C1 N2 C17 C16 -167.6(3) . . . . ?
C1 N2 C23 C3 -0.2(3) . . . . ?
C1 N1 C3 C23 0.6(4) . . . . ?
C51 C46 C47 N9 175.1(3) . . . . ?
C51 C46 C47 C48 -0.6(4) . . . . ?
C51 C46 C41 C36 -173.1(3) . . . . ?
C51 C46 C41 C40 1.8(6) . . . . ?
C51 C50 C53 C55 -123.3(3) . . . . ?
C51 C50 C53 C56 -2.4(4) . . . . ?
C51 C50 C53 C54 116.5(3) . . . . ?
C49 C50 C53 C55 56.6(4) . . . . ?
C49 C50 C53 C56 177.5(3) . . . . ?
C49 C50 C53 C54 -63.6(4) . . . . ?
C14 C15 C16 C17 0.1(4) . . . . ?
C14 C15 C24 C25 58.7(4) . . . . ?
C14 C15 C24 C26 -60.6(4) . . . . ?
C14 C15 C24 C27 179.1(3) . . . . ?
C31 N8 C48 C47 162.9(3) . . . . ?
C31 N8 C48 C49 -16.5(4) . . . . ?
C31 N8 C2 Ni2 -176.6(2) . . . . ?
C31 N8 C2 N7 -0.6(3) . . . . ?
C15 C14 C13 C18 -1.3(5) . . . . ?
C15 C14 C13 C12 -179.1(3) . . . . ?
C13 C18 C17 N2 -178.7(3) . . . . ?
C13 C18 C17 C16 0.7(4) . . . . ?
C13 C12 C7 N3 -0.9(3) . . . . ?
C13 C12 C7 C8 179.9(3) . . . . ?
C13 C12 C11 C10 178.6(3) . . . . ?
C13 C14 C15 C16 1.0(4) . . . . ?
C13 C14 C15 C24 178.1(3) . . . . ?
C34 N10 C37 C36 -166.9(3) . . . . ?
C34 N10 C37 C38 13.5(5) . . . . ?
C34 N10 C33 Ni2 -178.6(2) . . . . ?
C34 N10 C33 N11 0.9(3) . . . . ?
C38 C39 C40 C41 -1.7(4) . . . . ?
C38 C39 C42 C44 2.3(4) . . . . ?
C38 C39 C42 C43 -118.0(3) . . . . ?
C38 C39 C42 C45 121.8(3) . . . . ?
C32 N7 C2 Ni2 176.8(2) . . . . ?
C32 N7 C2 N8 0.7(3) . . . . ?
C9 C10 C19 C22 71.0(4) . . . . ?
C9 C10 C19 C20 -170.1(3) . . . . ?
C9 C10 C19 C21 -49.6(4) . . . . ?
C40 C41 C36 N9 -177.8(3) . . . . ?
C40 C41 C36 C37 -2.2(4) . . . . ?
C40 C39 C38 C37 0.2(5) . . . . ?
C40 C39 C42 C44 -176.6(3) . . . . ?
C40 C39 C42 C43 63.1(4) . . . . ?
C40 C39 C42 C45 -57.0(4) . . . . ?
C23 N2 C17 C18 -166.7(3) . . . . ?
C23 N2 C17 C16 14.0(4) . . . . ?
C23 N2 C1 Ni1 176.2(2) . . . . ?
C23 N2 C1 N1 0.5(3) . . . . ?
C8 N4 C4 Ni1 9.9(4) . . . . ?
C8 N4 C4 N5 -179.7(3) . . . . ?
C8 N4 C5 C6 179.7(3) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C8 C9 C10 C19 -179.9(3) . . . . ?
C2 Ni2 N9 C47 -19.1(3) . . . . ?
C2 Ni2 N9 C36 -176.8(3) . . . . ?
C2 N8 C48 C47 -12.5(4) . . . . ?
C2 N8 C48 C49 168.1(3) . . . . ?
C2 N8 C31 C32 0.2(3) . . . . ?
C2 N7 C32 C31 -0.6(3) . . . . ?
C11 C12 C7 N3 178.3(3) . . . . ?
C11 C12 C7 C8 -0.8(4) . . . . ?
C11 C12 C13 C18 -178.5(3) . . . . ?
C11 C12 C13 C14 -0.5(6) . . . . ?
C11 C10 C19 C22 -108.3(3) . . . . ?
C11 C10 C19 C20 10.6(4) . . . . ?
C11 C10 C19 C21 131.1(3) . . . . ?
C6 N5 C4 Ni1 170.1(2) . . . . ?
C6 N5 C4 N4 -0.3(3) . . . . ?
C42 C39 C38 C37 -178.7(3) . . . . ?
C42 C39 C40 C41 177.2(3) . . . . ?
C33 Ni2 N9 C47 175.7(3) . . . . ?
C33 Ni2 N9 C36 18.1(3) . . . . ?
C33 N11 C35 C34 0.7(4) . . . . ?
C33 N10 C37 C36 5.9(4) . . . . ?
C33 N10 C37 C38 -173.7(3) . . . . ?
C33 N10 C34 C35 -0.5(4) . . . . ?
C5 N4 C4 Ni1 -170.0(2) . . . . ?
C5 N4 C4 N5 0.4(3) . . . . ?
C5 N4 C8 C7 162.4(3) . . . . ?
C5 N4 C8 C9 -18.3(5) . . . . ?
C60 N7 C32 C31 178.0(3) . . . . ?
C60 N7 C2 Ni2 -1.7(4) . . . . ?
C60 N7 C2 N8 -177.7(3) . . . . ?
C16 C15 C24 C25 -124.4(3) . . . . ?
C16 C15 C24 C26 116.4(3) . . . . ?
C16 C15 C24 C27 -4.0(4) . . . . ?
C59 N11 C33 Ni2 -7.8(4) . . . . ?
C59 N11 C33 N10 172.7(3) . . . . ?
C59 N11 C35 C34 -173.3(3) . . . . ?
C10 C9 C8 N4 180.0(3) . . . . ?
C10 C9 C8 C7 -0.7(5) . . . . ?
C24 C15 C16 C17 -176.8(3) . . . . ?
C35 N11 C33 Ni2 178.6(2) . . . . ?
C35 N11 C33 N10 -1.0(3) . . . . ?
C3 N1 C1 Ni1 -176.3(2) . . . . ?
C3 N1 C1 N2 -0.7(3) . . . . ?
C62 N1 C1 Ni1 -0.5(5) . . . . ?
C62 N1 C1 N2 175.2(3) . . . . ?
C62 N1 C3 C23 -175.6(3) . . . . ?
C61 N5 C4 Ni1 -11.0(5) . . . . ?
C61 N5 C4 N4 178.6(3) . . . . ?
C61 N5 C6 C5 -178.9(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
