# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_rg07_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2237517'
loop_
_audit_author_name
_audit_author_address
'Amlan K. Pal'
;Indian Institute of Technology Jammu
India
;
_audit_update_record             
;
2023-01-23 deposited with the CCDC.	2023-07-06 downloaded from the CCDC.
;
_audit_creation_date             2022-06-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
amlan.pal@iitjammu.ac.in
_chemical_name_common            ?
_chemical_name_systematic        
'[Bis(di(1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidino)pyridine]Nickel(II) hexafluorophosphate'
_chemical_formula_moiety         'C38 H54 N14 Ni, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C40 H57 F12 N15 Ni P2'
_chemical_formula_weight         1096.65
_chemical_absolute_configuration ?
_chemical_melting_point          'Not determined'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
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'

_cell_length_a                   23.7720(14)
_cell_length_b                   14.0221(8)
_cell_length_c                   13.8462(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4615.4(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9768
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      28.38
_cell_measurement_theta_min      2.24
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.891
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6397
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0952 before and 0.0790 after correction.
The Ratio of minimum to maximum transmission is 0.8579.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark pink'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_preparation       'Synthesized in laboratory'
_exptl_crystal_recrystallization_method 
'The title compound was crystallized by vapour diffusion of diethylether into a concentrated solution of the title compound in acetonitrile'
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0411
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            59351
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.324
_diffrn_reflns_theta_min         2.067
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.911
_reflns_Friedel_fraction_full    0.991
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                10897
_reflns_number_total             11414
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 
;
 Flack x determined using 4727 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.112(4)
_refine_ls_extinction_coef       0.0009(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         11414
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0499
_refine_ls_R_factor_gt           0.0479
_refine_ls_restrained_S_all      1.055
_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)+(0.0563P)²+4.5534P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1257
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C17-H17B
 0.95 with sigma of 0.005
 C19-H19A
 0.95 with sigma of 0.005
 H19A-H19B
 1.3 with sigma of 0.04
3. Others
 Fixed Sof: C18A(0.5) C18B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C26(H26A,H26B),
  C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,
 H31B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,H36B),
 C37(H37A,H37B), C38(H38A,H38B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C18A(H18A), C18B(H18B), C19(H19B), C21(H21), C22(H22),
  C23(H23)
4.c Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.37211(2) 0.52997(3) 0.28996(4) 0.02427(12) Uani 1 1 d . . . . .
N1 N 0.44626(13) 0.6040(2) 0.3058(2) 0.0281(7) Uani 1 1 d . . . . .
N2 N 0.34018(16) 0.6138(3) 0.4003(3) 0.0296(8) Uani 1 1 d . . . . .
N3 N 0.32834(19) 0.7650(3) 0.4680(4) 0.0464(11) Uani 1 1 d . . . . .
N4 N 0.39298(14) 0.7415(2) 0.3445(3) 0.0275(7) Uani 1 1 d . . . . .
N5 N 0.41367(18) 0.4526(3) 0.1843(3) 0.0403(9) Uani 1 1 d . . . . .
N6 N 0.4891(2) 0.3542(4) 0.1397(3) 0.0509(12) Uani 1 1 d . . . . .
N7 N 0.49794(18) 0.4640(3) 0.2671(3) 0.0429(11) Uani 1 1 d . . . . .
N8 N 0.29748(14) 0.4581(2) 0.2729(2) 0.0271(7) Uani 1 1 d . . . . .
N9 N 0.34524(15) 0.6185(3) 0.1794(3) 0.0299(7) Uani 1 1 d . . . . .
N10 N 0.27432(16) 0.7183(3) 0.1159(3) 0.0408(9) Uani 1 1 d . . . . .
N11 N 0.25284(13) 0.6039(2) 0.2326(3) 0.0271(7) Uani 1 1 d . . . . .
N12 N 0.39041(16) 0.4296(2) 0.3971(3) 0.0283(7) Uani 1 1 d . . . . .
N13 N 0.41286(19) 0.2689(3) 0.4263(3) 0.0423(9) Uani 1 1 d . . . . .
N14 N 0.34329(17) 0.3111(3) 0.3126(3) 0.0377(9) Uani 1 1 d . . . . .
C1 C 0.49671(15) 0.5636(3) 0.2875(4) 0.0345(8) Uani 1 1 d . . . . .
C2 C 0.54656(17) 0.6164(4) 0.2887(5) 0.0473(12) Uani 1 1 d . . . . .
H2 H 0.581670 0.586390 0.276353 0.057 Uiso 1 1 calc R . . . .
C3 C 0.54391(18) 0.7124(4) 0.3080(4) 0.0464(13) Uani 1 1 d . . . . .
H3 H 0.577424 0.749297 0.309032 0.056 Uiso 1 1 calc R . . . .
C4 C 0.49356(18) 0.7549(4) 0.3257(4) 0.0385(10) Uani 1 1 d . . . . .
H4 H 0.491431 0.821406 0.337970 0.046 Uiso 1 1 calc R . . . .
C5 C 0.44476(16) 0.6985(3) 0.3254(3) 0.0292(8) Uani 1 1 d . . . . .
C6 C 0.35263(16) 0.7026(3) 0.4064(3) 0.0279(8) Uani 1 1 d . . . . .
C7 C 0.3008(2) 0.5743(4) 0.4711(4) 0.0460(13) Uani 1 1 d . . . . .
H7A H 0.268995 0.545336 0.435546 0.055 Uiso 1 1 calc R . . . .
H7B H 0.320203 0.522303 0.506205 0.055 Uiso 1 1 calc R . . . .
C8 C 0.2788(5) 0.6380(6) 0.5394(10) 0.145(6) Uani 1 1 d . . . . .
H8A H 0.239033 0.619810 0.549808 0.174 Uiso 1 1 calc R . . . .
H8B H 0.298757 0.625681 0.600934 0.174 Uiso 1 1 calc R . . . .
C9 C 0.2797(3) 0.7349(5) 0.5249(5) 0.0579(16) Uani 1 1 d . . . . .
H9A H 0.280540 0.767594 0.588219 0.069 Uiso 1 1 calc R . . . .
H9B H 0.244852 0.754345 0.491111 0.069 Uiso 1 1 calc R . . . .
C10 C 0.3485(3) 0.8606(4) 0.4907(4) 0.0497(13) Uani 1 1 d . . . . .
H10A H 0.362903 0.861032 0.557822 0.060 Uiso 1 1 calc R . . . .
H10B H 0.316464 0.905525 0.487521 0.060 Uiso 1 1 calc R . . . .
C11 C 0.3940(3) 0.8951(4) 0.4247(5) 0.0585(16) Uani 1 1 d . . . . .
H11A H 0.431328 0.880790 0.452680 0.070 Uiso 1 1 calc R . . . .
H11B H 0.390865 0.964937 0.415744 0.070 Uiso 1 1 calc R . . . .
C12 C 0.3873(2) 0.8442(3) 0.3273(4) 0.0386(10) Uani 1 1 d . . . . .
H12A H 0.349928 0.858420 0.299168 0.046 Uiso 1 1 calc R . . . .
H12B H 0.416574 0.866149 0.281580 0.046 Uiso 1 1 calc R . . . .
C13 C 0.4648(2) 0.4234(4) 0.1951(3) 0.0400(11) Uani 1 1 d . . . . .
C14 C 0.3811(3) 0.4153(5) 0.1041(4) 0.0532(14) Uani 1 1 d . . . . .
H14A H 0.355651 0.465946 0.080271 0.064 Uiso 1 1 calc R . . . .
H14B H 0.357424 0.362094 0.127753 0.064 Uiso 1 1 calc R . . . .
C15 C 0.4157(4) 0.3806(9) 0.0226(5) 0.108(4) Uani 1 1 d . . . . .
H15A H 0.434515 0.435057 -0.009451 0.130 Uiso 1 1 calc R . . . .
H15B H 0.391408 0.348428 -0.025563 0.130 Uiso 1 1 calc R . . . .
C16 C 0.4589(4) 0.3119(8) 0.0602(5) 0.104(4) Uani 1 1 d . . . . .
H16A H 0.440196 0.252635 0.081932 0.124 Uiso 1 1 calc R . . . .
H16B H 0.485583 0.295254 0.007926 0.124 Uiso 1 1 calc R . . . .
C17 C 0.5443(2) 0.3127(4) 0.1559(6) 0.0573(16) Uani 1 1 d D . . . .
H17A H 0.541(3) 0.248(5) 0.149(5) 0.045(15) Uiso 1 1 d . . . . .
H17B H 0.550(3) 0.307(5) 0.0882(11) 0.069 Uiso 1 1 d DR . . A 1
C18A C 0.5579(5) 0.3282(7) 0.2749(8) 0.046(2) Uani 0.5 1 d . . P B 1
H18A H 0.569821 0.280864 0.319424 0.056 Uiso 1 1 calc R . . B 1
H19A H 0.536(4) 0.399(9) 0.355(2) 0.18(6) Uiso 1 1 d D . . . .
C18B C 0.5779(3) 0.3723(7) 0.2092(8) 0.039(2) Uani 0.5 1 d . . P B -1
H18B H 0.615925 0.385882 0.193458 0.046 Uiso 1 1 calc R . . B -1
C19 C 0.5492(4) 0.4124(7) 0.2921(6) 0.099(3) Uani 1 1 d D . . . .
H19B H 0.578081 0.446919 0.324157 0.119 Uiso 1 1 calc DR . . B 1
C20 C 0.29366(17) 0.3641(3) 0.2946(4) 0.0334(8) Uani 1 1 d . . . . .
C21 C 0.2424(2) 0.3165(3) 0.2973(4) 0.0417(10) Uani 1 1 d . . . . .
H21 H 0.240375 0.251255 0.315609 0.050 Uiso 1 1 calc R . . . .
C22 C 0.1945(2) 0.3664(4) 0.2728(4) 0.0469(13) Uani 1 1 d . . . . .
H22 H 0.159187 0.334720 0.272314 0.056 Uiso 1 1 calc R . . . .
C23 C 0.19724(19) 0.4608(3) 0.2493(4) 0.0386(10) Uani 1 1 d . . . . .
H23 H 0.164415 0.495334 0.231634 0.046 Uiso 1 1 calc R . . . .
C24 C 0.25016(17) 0.5053(3) 0.2520(3) 0.0294(8) Uani 1 1 d . . . . .
C25 C 0.29307(17) 0.6463(3) 0.1735(3) 0.0284(8) Uani 1 1 d . . . . .
C26 C 0.3859(2) 0.6581(4) 0.1091(4) 0.0424(11) Uani 1 1 d . . . . .
H26A H 0.409272 0.605104 0.084053 0.051 Uiso 1 1 calc R . . . .
H26B H 0.411242 0.702542 0.143607 0.051 Uiso 1 1 calc R . . . .
C27 C 0.3605(2) 0.7097(5) 0.0250(4) 0.0504(13) Uani 1 1 d . . . . .
H27A H 0.389647 0.747263 -0.008971 0.060 Uiso 1 1 calc R . . . .
H27B H 0.344216 0.663371 -0.021251 0.060 Uiso 1 1 calc R . . . .
C28 C 0.3157(2) 0.7740(4) 0.0622(5) 0.0501(13) Uani 1 1 d . . . . .
H28A H 0.332542 0.822915 0.104878 0.060 Uiso 1 1 calc R . . . .
H28B H 0.297124 0.806978 0.007591 0.060 Uiso 1 1 calc R . . . .
C29 C 0.2161(2) 0.7393(5) 0.0919(4) 0.0497(13) Uani 1 1 d . . . . .
H29A H 0.209818 0.725124 0.022679 0.060 Uiso 1 1 calc R . . . .
H29B H 0.209142 0.808206 0.101859 0.060 Uiso 1 1 calc R . . . .
C30 C 0.1750(2) 0.6830(4) 0.1514(4) 0.0475(12) Uani 1 1 d . . . . .
H30A H 0.165537 0.622500 0.118341 0.057 Uiso 1 1 calc R . . . .
H30B H 0.139857 0.719953 0.160459 0.057 Uiso 1 1 calc R . . . .
C31 C 0.20214(19) 0.6625(3) 0.2489(4) 0.0362(9) Uani 1 1 d . . . . .
H31A H 0.212540 0.723098 0.281011 0.043 Uiso 1 1 calc R . . . .
H31B H 0.175387 0.627986 0.291044 0.043 Uiso 1 1 calc R . . . .
C32 C 0.38352(19) 0.3398(3) 0.3810(3) 0.0307(8) Uani 1 1 d . . . . .
C33 C 0.3382(3) 0.2098(3) 0.2844(6) 0.0599(16) Uani 1 1 d . . . . .
H33A H 0.311096 0.177280 0.327580 0.072 Uiso 1 1 calc R . . . .
H33B H 0.323740 0.205353 0.217433 0.072 Uiso 1 1 calc R . . . .
C34 C 0.3935(3) 0.1626(4) 0.2907(7) 0.076(2) Uani 1 1 d . . . . .
H34A H 0.420512 0.194085 0.246723 0.091 Uiso 1 1 calc R . . . .
H34B H 0.390056 0.094839 0.271426 0.091 Uiso 1 1 calc R . . . .
C35 C 0.4144(3) 0.1695(4) 0.3954(5) 0.0612(17) Uani 1 1 d . . . . .
H35A H 0.390149 0.130465 0.437991 0.073 Uiso 1 1 calc R . . . .
H35B H 0.453308 0.144819 0.399785 0.073 Uiso 1 1 calc R . . . .
C36 C 0.4505(3) 0.2912(4) 0.5057(4) 0.0451(12) Uani 1 1 d . . . . .
H36A H 0.489623 0.296220 0.481658 0.054 Uiso 1 1 calc R . . . .
H36B H 0.449119 0.239639 0.554512 0.054 Uiso 1 1 calc R . . . .
C37 C 0.4328(3) 0.3849(5) 0.5514(4) 0.0529(14) Uani 1 1 d . . . . .
H37A H 0.396394 0.376914 0.585010 0.063 Uiso 1 1 calc R . . . .
H37B H 0.461268 0.405223 0.599444 0.063 Uiso 1 1 calc R . . . .
C38 C 0.4276(2) 0.4576(3) 0.4753(4) 0.0398(10) Uani 1 1 d . . . . .
H38A H 0.413228 0.517291 0.504413 0.048 Uiso 1 1 calc R . . . .
H38B H 0.465337 0.471009 0.448433 0.048 Uiso 1 1 calc R . . . .
P1 P 0.47008(6) 1.00152(10) 0.69130(13) 0.0470(3) Uani 1 1 d . . . . .
F1 F 0.43062(13) 1.0717(2) 0.7520(3) 0.0552(9) Uani 1 1 d . . . . .
F2 F 0.50367(17) 1.0907(2) 0.6506(3) 0.0622(9) Uani 1 1 d . . . . .
F3 F 0.51211(13) 0.9975(2) 0.7821(4) 0.0626(9) Uani 1 1 d . . . . .
F4 F 0.50893(16) 0.9305(3) 0.6314(4) 0.0742(13) Uani 1 1 d . . . . .
F5 F 0.43614(16) 0.9124(3) 0.7332(4) 0.0784(14) Uani 1 1 d . . . . .
F6 F 0.4263(2) 1.0088(4) 0.6039(4) 0.0868(16) Uani 1 1 d . . . . .
P2 P 0.71987(5) 0.50983(9) 0.31247(13) 0.0501(4) Uani 1 1 d . . . . .
F7 F 0.7050(2) 0.4045(3) 0.2804(5) 0.0926(16) Uani 1 1 d . . . . .
F8 F 0.68228(16) 0.5509(3) 0.2258(3) 0.0660(10) Uani 1 1 d . . . . .
F9 F 0.6664(2) 0.5102(5) 0.3797(4) 0.104(2) Uani 1 1 d . . . . .
F10 F 0.7364(3) 0.6136(3) 0.3436(5) 0.118(2) Uani 1 1 d . . . . .
F11 F 0.7562(2) 0.4663(3) 0.3997(4) 0.0869(15) Uani 1 1 d . . . . .
F12 F 0.77361(18) 0.5065(5) 0.2466(5) 0.1069(19) Uani 1 1 d . . . . .
N15 N 0.6334(5) 0.8591(12) 0.4820(10) 0.160(6) Uani 1 1 d . . . . .
C39 C 0.6134(4) 0.9311(11) 0.4797(7) 0.095(3) Uani 1 1 d . . . . .
C40 C 0.5865(6) 1.0219(7) 0.4692(8) 0.105(4) Uani 1 1 d . . . . .
H40A H 0.546409 1.012376 0.455757 0.157 Uiso 1 1 calc GR . . . .
H40B H 0.603843 1.056814 0.415630 0.157 Uiso 1 1 calc GR . . . .
H40C H 0.590800 1.058529 0.529006 0.157 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.057(3) . ?
Ni1 N2 2.072(4) . ?
Ni1 N5 2.073(4) . ?
Ni1 N8 2.054(3) . ?
Ni1 N9 2.073(4) . ?
Ni1 N12 2.090(4) . ?
N1 C1 1.350(5) . ?
N1 C5 1.354(5) . ?
N2 C6 1.282(6) . ?
N2 C7 1.464(5) . ?
N3 C6 1.352(6) . ?
N3 C9 1.461(7) . ?
N3 C10 1.458(6) . ?
N4 C5 1.396(5) . ?
N4 C6 1.396(5) . ?
N4 C12 1.466(5) . ?
N5 C13 1.292(6) . ?
N5 C14 1.451(7) . ?
N6 C13 1.364(6) . ?
N6 C16 1.442(9) . ?
N6 C17 1.453(7) . ?
N7 C1 1.425(6) . ?
N7 C13 1.392(7) . ?
N7 C19 1.459(6) . ?
N8 C20 1.356(5) . ?
N8 C24 1.337(5) . ?
N9 C25 1.303(5) . ?
N9 C26 1.479(6) . ?
N10 C25 1.361(6) . ?
N10 C28 1.460(6) . ?
N10 C29 1.453(6) . ?
N11 C24 1.410(5) . ?
N11 C25 1.393(5) . ?
N11 C31 1.476(5) . ?
N12 C32 1.289(5) . ?
N12 C38 1.451(6) . ?
N13 C32 1.366(6) . ?
N13 C35 1.458(6) . ?
N13 C36 1.453(7) . ?
N14 C20 1.416(5) . ?
N14 C32 1.405(6) . ?
N14 C33 1.478(6) . ?
C1 C2 1.397(6) . ?
C2 C3 1.375(8) . ?
C3 C4 1.359(7) . ?
C4 C5 1.403(6) . ?
C7 C8 1.402(10) . ?
C8 C9 1.374(10) . ?
C10 C11 1.496(9) . ?
C11 C12 1.534(8) . ?
C14 C15 1.478(9) . ?
C15 C16 1.502(10) . ?
C17 C18A 1.692(14) . ?
C17 C18B 1.371(13) . ?
C18A C18B 1.198(15) . ?
C18A C19 1.222(13) . ?
C18B C19 1.448(12) . ?
C20 C21 1.390(6) . ?
C21 C22 1.378(7) . ?
C22 C23 1.365(7) . ?
C23 C24 1.405(6) . ?
C26 C27 1.499(7) . ?
C27 C28 1.487(8) . ?
C29 C30 1.504(8) . ?
C30 C31 1.524(7) . ?
C33 C34 1.474(8) . ?
C34 C35 1.535(11) . ?
C36 C37 1.517(9) . ?
C37 C38 1.471(8) . ?
P1 F1 1.599(3) . ?
P1 F2 1.588(4) . ?
P1 F3 1.607(4) . ?
P1 F4 1.591(4) . ?
P1 F5 1.597(4) . ?
P1 F6 1.599(5) . ?
P2 F7 1.582(4) . ?
P2 F8 1.603(4) . ?
P2 F9 1.576(5) . ?
P2 F10 1.567(5) . ?
P2 F11 1.604(5) . ?
P2 F12 1.570(5) . ?
N15 C39 1.116(16) . ?
C39 C40 1.433(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N2 87.08(14) . . ?
N1 Ni1 N5 86.03(16) . . ?
N1 Ni1 N9 92.32(14) . . ?
N1 Ni1 N12 94.93(13) . . ?
N2 Ni1 N5 172.96(17) . . ?
N2 Ni1 N9 95.25(13) . . ?
N2 Ni1 N12 86.30(16) . . ?
N5 Ni1 N9 86.50(16) . . ?
N5 Ni1 N12 92.83(15) . . ?
N8 Ni1 N1 178.99(14) . . ?
N8 Ni1 N2 92.67(14) . . ?
N8 Ni1 N5 94.24(16) . . ?
N8 Ni1 N9 86.73(14) . . ?
N8 Ni1 N12 86.03(14) . . ?
N9 Ni1 N12 172.66(15) . . ?
C1 N1 Ni1 122.0(3) . . ?
C1 N1 C5 118.1(3) . . ?
C5 N1 Ni1 119.5(2) . . ?
C6 N2 Ni1 121.0(3) . . ?
C6 N2 C7 118.1(4) . . ?
C7 N2 Ni1 120.8(3) . . ?
C6 N3 C9 119.4(4) . . ?
C6 N3 C10 126.2(4) . . ?
C10 N3 C9 114.2(4) . . ?
C5 N4 C6 123.6(3) . . ?
C5 N4 C12 118.3(4) . . ?
C6 N4 C12 114.8(4) . . ?
C13 N5 Ni1 122.2(3) . . ?
C13 N5 C14 118.4(4) . . ?
C14 N5 Ni1 118.4(3) . . ?
C13 N6 C16 120.7(5) . . ?
C13 N6 C17 125.5(5) . . ?
C16 N6 C17 113.8(5) . . ?
C1 N7 C19 117.1(5) . . ?
C13 N7 C1 122.1(4) . . ?
C13 N7 C19 116.1(5) . . ?
C20 N8 Ni1 120.7(3) . . ?
C24 N8 Ni1 120.6(3) . . ?
C24 N8 C20 118.2(3) . . ?
C25 N9 Ni1 121.3(3) . . ?
C25 N9 C26 118.0(4) . . ?
C26 N9 Ni1 120.6(3) . . ?
C25 N10 C28 118.3(4) . . ?
C25 N10 C29 126.6(4) . . ?
C29 N10 C28 114.6(4) . . ?
C24 N11 C31 118.7(3) . . ?
C25 N11 C24 124.1(3) . . ?
C25 N11 C31 114.4(3) . . ?
C32 N12 Ni1 120.6(3) . . ?
C32 N12 C38 118.0(4) . . ?
C38 N12 Ni1 118.3(3) . . ?
C32 N13 C35 125.0(4) . . ?
C32 N13 C36 120.4(4) . . ?
C36 N13 C35 114.4(4) . . ?
C20 N14 C33 112.9(4) . . ?
C32 N14 C20 122.4(4) . . ?
C32 N14 C33 120.6(4) . . ?
N1 C1 N7 117.8(4) . . ?
N1 C1 C2 121.9(4) . . ?
C2 C1 N7 120.3(4) . . ?
C3 C2 C1 118.8(4) . . ?
C4 C3 C2 120.3(4) . . ?
C3 C4 C5 118.8(5) . . ?
N1 C5 N4 118.9(3) . . ?
N1 C5 C4 122.0(4) . . ?
N4 C5 C4 119.1(4) . . ?
N2 C6 N3 124.8(4) . . ?
N2 C6 N4 119.8(4) . . ?
N3 C6 N4 115.3(4) . . ?
C8 C7 N2 116.7(5) . . ?
C9 C8 C7 121.7(7) . . ?
C8 C9 N3 112.2(5) . . ?
N3 C10 C11 113.8(4) . . ?
C10 C11 C12 108.2(5) . . ?
N4 C12 C11 107.7(4) . . ?
N5 C13 N6 124.0(5) . . ?
N5 C13 N7 119.0(4) . . ?
N6 C13 N7 117.0(4) . . ?
N5 C14 C15 114.0(6) . . ?
C14 C15 C16 109.0(7) . . ?
N6 C16 C15 110.0(7) . . ?
N6 C17 C18A 105.7(5) . . ?
C18B C17 N6 111.4(5) . . ?
C18B C17 C18A 44.5(6) . . ?
C18B C18A C17 53.4(7) . . ?
C18B C18A C19 73.5(9) . . ?
C19 C18A C17 106.4(8) . . ?
C17 C18B C19 112.9(7) . . ?
C18A C18B C17 82.1(8) . . ?
C18A C18B C19 54.0(8) . . ?
C18A C19 N7 125.0(9) . . ?
C18A C19 C18B 52.5(7) . . ?
C18B C19 N7 113.4(7) . . ?
N8 C20 N14 119.6(4) . . ?
N8 C20 C21 122.1(4) . . ?
C21 C20 N14 118.3(4) . . ?
C22 C21 C20 118.2(4) . . ?
C23 C22 C21 120.8(4) . . ?
C22 C23 C24 117.8(4) . . ?
N8 C24 N11 119.2(4) . . ?
N8 C24 C23 122.7(4) . . ?
C23 C24 N11 118.1(4) . . ?
N9 C25 N10 124.8(4) . . ?
N9 C25 N11 119.3(4) . . ?
N10 C25 N11 115.9(4) . . ?
N9 C26 C27 115.4(4) . . ?
C28 C27 C26 108.2(5) . . ?
N10 C28 C27 109.5(5) . . ?
N10 C29 C30 112.8(4) . . ?
C29 C30 C31 108.0(4) . . ?
N11 C31 C30 108.4(4) . . ?
N12 C32 N13 124.5(4) . . ?
N12 C32 N14 118.9(4) . . ?
N13 C32 N14 116.6(4) . . ?
C34 C33 N14 110.0(5) . . ?
C33 C34 C35 108.5(7) . . ?
N13 C35 C34 109.2(5) . . ?
N13 C36 C37 109.4(5) . . ?
C38 C37 C36 109.0(5) . . ?
N12 C38 C37 113.5(4) . . ?
F1 P1 F3 88.6(2) . . ?
F2 P1 F1 89.8(2) . . ?
F2 P1 F3 89.6(2) . . ?
F2 P1 F4 90.9(2) . . ?
F2 P1 F5 179.4(2) . . ?
F2 P1 F6 90.4(3) . . ?
F4 P1 F1 179.3(2) . . ?
F4 P1 F3 91.4(2) . . ?
F4 P1 F5 89.6(2) . . ?
F4 P1 F6 91.3(3) . . ?
F5 P1 F1 89.7(2) . . ?
F5 P1 F3 90.1(2) . . ?
F5 P1 F6 89.8(3) . . ?
F6 P1 F1 88.7(2) . . ?
F6 P1 F3 177.2(2) . . ?
F7 P2 F8 90.0(3) . . ?
F7 P2 F11 88.6(3) . . ?
F8 P2 F11 178.3(3) . . ?
F9 P2 F7 89.3(4) . . ?
F9 P2 F8 89.5(3) . . ?
F9 P2 F11 89.5(3) . . ?
F10 P2 F7 178.4(3) . . ?
F10 P2 F8 90.7(3) . . ?
F10 P2 F9 92.1(4) . . ?
F10 P2 F11 90.7(3) . . ?
F10 P2 F12 89.0(4) . . ?
F12 P2 F7 89.5(4) . . ?
F12 P2 F8 91.7(3) . . ?
F12 P2 F9 178.3(3) . . ?
F12 P2 F11 89.3(3) . . ?
N15 C39 C40 175.5(15) . . ?

_olex2_exptl_crystal_mounting_method 'On a fiber loop'
_olex2_submission_original_sample_id NiDGPY
_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_mo_ps_19_4_0ma
_database_code_depnum_ccdc_archive 'CCDC 2237518'
loop_
_audit_author_name
_audit_author_address
'Amlan K. Pal'
;Indian Institute of Technology Jammu
India
;
_audit_update_record             
;
2023-01-23 deposited with the CCDC.	2023-07-06 downloaded from the CCDC.
;
_audit_creation_date             2022-06-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
'[Bis(di(1,3,4,6,7,8-Hexahydro-2H-pyrimido[1,2-a]pyrimidino)pyrazine]Nickel(II) hexafluorophosphate'
_chemical_formula_moiety         'C36 H52 N16 Ni, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C38 H55 F12 N17 Ni P2'
_chemical_formula_weight         1098.64
_chemical_absolute_configuration ?
_chemical_melting_point          'Not determined'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   23.253(4)
_cell_length_b                   14.073(3)
_cell_length_c                   13.729(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4492.9(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9054
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.909
_exptl_absorpt_coefficient_mu    0.607
_exptl_absorpt_correction_T_max  0.7064
_exptl_absorpt_correction_T_min  0.6477
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1133 before and 0.1007 after correction.
The Ratio of minimum to maximum transmission is 0.9169.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.624
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2272
_exptl_crystal_preparation       'Synthesized in laboratory'
_exptl_crystal_recrystallization_method 
'The title compound was crystallized by vapour diffusion of diethylether into a concentrated solution of the title compound in acetonitrile'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            125442
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.318
_diffrn_reflns_theta_min         2.072
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.917
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                10706
_reflns_number_total             11137
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.413
_refine_diff_density_rms         0.071
_refine_ls_abs_structure_details 
;
 Flack x determined using 4919 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.148(3)
_refine_ls_extinction_coef       0.0025(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         11137
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.032
_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)+(0.0499P)²+0.9974P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0761
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,
 H10B), C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B),
 C16(H16A,H16B), C17(H17A,H17B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
  C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C30(H30A,H30B), C31(H31A,
 H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.37358(2) 0.52456(2) 0.63684(2) 0.01287(7) Uani 1 1 d . . . . .
N1 N 0.29672(7) 0.45570(13) 0.62244(14) 0.0145(3) Uani 1 1 d . . . . .
N2 N 0.18969(8) 0.36814(15) 0.6277(2) 0.0252(4) Uani 1 1 d . . . . .
N3 N 0.34514(8) 0.61395(15) 0.52609(15) 0.0166(4) Uani 1 1 d . . . . .
N4 N 0.27386(8) 0.72135(15) 0.47278(16) 0.0216(4) Uani 1 1 d . . . . .
N5 N 0.25114(8) 0.60217(14) 0.58439(15) 0.0165(4) Uani 1 1 d . . . . .
N6 N 0.39188(9) 0.42310(14) 0.74315(15) 0.0178(4) Uani 1 1 d . . . . .
N7 N 0.41402(9) 0.26187(15) 0.77059(15) 0.0210(4) Uani 1 1 d . . . . .
N8 N 0.34096(8) 0.30654(13) 0.66086(14) 0.0164(4) Uani 1 1 d . . . . .
N9 N 0.44993(7) 0.59597(13) 0.65159(13) 0.0147(3) Uani 1 1 d . . . . .
N10 N 0.55028(8) 0.70322(15) 0.64595(17) 0.0226(4) Uani 1 1 d . . . . .
N11 N 0.34135(8) 0.60810(15) 0.74848(15) 0.0177(4) Uani 1 1 d . . . . .
N12 N 0.33630(9) 0.75656(16) 0.82680(16) 0.0228(4) Uani 1 1 d . . . . .
N13 N 0.39728(8) 0.73431(13) 0.69337(14) 0.0152(3) Uani 1 1 d . . . . .
N14 N 0.41587(8) 0.44664(15) 0.53063(15) 0.0174(4) Uani 1 1 d . . . . .
N15 N 0.49001(9) 0.34036(16) 0.48909(16) 0.0220(4) Uani 1 1 d . . . . .
N16 N 0.50428(8) 0.45723(15) 0.60986(15) 0.0190(4) Uani 1 1 d . . . . .
C1 C 0.24842(9) 0.50506(17) 0.60287(17) 0.0163(4) Uani 1 1 d . . . . .
C2 C 0.19491(10) 0.45894(18) 0.6034(2) 0.0224(5) Uani 1 1 d . . . . .
H2 H 0.161476 0.493757 0.585834 0.027 Uiso 1 1 calc R . . . .
C3 C 0.23748(9) 0.32008(17) 0.64872(19) 0.0206(5) Uani 1 1 d . . . . .
H3 H 0.234647 0.255155 0.667040 0.025 Uiso 1 1 calc R . . . .
C4 C 0.29180(9) 0.36294(15) 0.64450(17) 0.0158(4) Uani 1 1 d . . . . .
C5 C 0.33435(10) 0.20598(16) 0.6317(2) 0.0246(5) Uani 1 1 d . . . . .
H5A H 0.318691 0.202569 0.564774 0.030 Uiso 1 1 calc R . . . .
H5B H 0.306893 0.174016 0.676044 0.030 Uiso 1 1 calc R . . . .
C6 C 0.39140(10) 0.15616(17) 0.6357(2) 0.0246(4) Uani 1 1 d . . . . .
H6A H 0.419081 0.187055 0.590939 0.029 Uiso 1 1 calc R . . . .
H6B H 0.387065 0.088837 0.616077 0.029 Uiso 1 1 calc R . . . .
C7 C 0.41258(13) 0.16264(19) 0.7396(2) 0.0313(6) Uani 1 1 d . . . . .
H7A H 0.386713 0.126031 0.782895 0.038 Uiso 1 1 calc R . . . .
H7B H 0.451606 0.134901 0.744399 0.038 Uiso 1 1 calc R . . . .
C8 C 0.45381(11) 0.2825(2) 0.85047(19) 0.0245(5) Uani 1 1 d . . . . .
H8A H 0.493678 0.285224 0.825305 0.029 Uiso 1 1 calc R . . . .
H8B H 0.451732 0.231414 0.899880 0.029 Uiso 1 1 calc R . . . .
C9 C 0.43824(14) 0.3761(3) 0.8963(2) 0.0365(7) Uani 1 1 d . . . . .
H9A H 0.401635 0.369562 0.932478 0.044 Uiso 1 1 calc R . . . .
H9B H 0.468549 0.395046 0.943042 0.044 Uiso 1 1 calc R . . . .
C10 C 0.43209(13) 0.4502(2) 0.8202(2) 0.0310(6) Uani 1 1 d . . . . .
H10A H 0.418559 0.509728 0.851005 0.037 Uiso 1 1 calc R . . . .
H10B H 0.470243 0.462813 0.790984 0.037 Uiso 1 1 calc R . . . .
C11 C 0.38416(9) 0.33348(17) 0.72704(16) 0.0159(4) Uani 1 1 d . . . . .
C12 C 0.20036(10) 0.66163(18) 0.60576(18) 0.0209(5) Uani 1 1 d . . . . .
H12A H 0.212347 0.719807 0.640850 0.025 Uiso 1 1 calc R . . . .
H12B H 0.173183 0.626148 0.647693 0.025 Uiso 1 1 calc R . . . .
C13 C 0.17136(10) 0.68815(19) 0.5111(2) 0.0251(5) Uani 1 1 d . . . . .
H13A H 0.136272 0.725913 0.524106 0.030 Uiso 1 1 calc R . . . .
H13B H 0.160215 0.630177 0.474888 0.030 Uiso 1 1 calc R . . . .
C14 C 0.21399(10) 0.7462(2) 0.4519(2) 0.0257(5) Uani 1 1 d . . . . .
H14A H 0.206376 0.736082 0.381739 0.031 Uiso 1 1 calc R . . . .
H14B H 0.208066 0.814496 0.466063 0.031 Uiso 1 1 calc R . . . .
C15 C 0.31640(11) 0.77570(19) 0.4176(2) 0.0254(5) Uani 1 1 d . . . . .
H15A H 0.336973 0.820046 0.461417 0.030 Uiso 1 1 calc R . . . .
H15B H 0.297082 0.813324 0.366211 0.030 Uiso 1 1 calc R . . . .
C16 C 0.35855(12) 0.7068(2) 0.37207(18) 0.0251(5) Uani 1 1 d . . . . .
H16A H 0.338235 0.663320 0.326984 0.030 Uiso 1 1 calc R . . . .
H16B H 0.388203 0.741806 0.334821 0.030 Uiso 1 1 calc R . . . .
C17 C 0.38619(10) 0.65098(18) 0.45360(18) 0.0217(5) Uani 1 1 d . . . . .
H17A H 0.407632 0.596921 0.425127 0.026 Uiso 1 1 calc R . . . .
H17B H 0.414333 0.692335 0.487219 0.026 Uiso 1 1 calc R . . . .
C18 C 0.29265(9) 0.64504(16) 0.52442(16) 0.0153(4) Uani 1 1 d . . . . .
C19 C 0.44920(9) 0.68974(16) 0.67099(16) 0.0150(4) Uani 1 1 d . . . . .
C20 C 0.50008(9) 0.74365(17) 0.66546(17) 0.0185(4) Uani 1 1 d . . . . .
H20 H 0.498419 0.810325 0.675912 0.022 Uiso 1 1 calc R . . . .
C21 C 0.55100(9) 0.61005(17) 0.6305(2) 0.0227(4) Uani 1 1 d . . . . .
H21 H 0.586805 0.579585 0.618867 0.027 Uiso 1 1 calc R . . . .
C22 C 0.50095(8) 0.55547(16) 0.63065(19) 0.0171(4) Uani 1 1 d . . . . .
C23 C 0.56141(10) 0.41488(18) 0.6302(2) 0.0251(5) Uani 1 1 d . . . . .
H23A H 0.573130 0.430217 0.697736 0.030 Uiso 1 1 calc R . . . .
H23B H 0.590343 0.442210 0.585334 0.030 Uiso 1 1 calc R . . . .
C24 C 0.55924(11) 0.30883(19) 0.6174(2) 0.0264(5) Uani 1 1 d . . . . .
H24A H 0.530257 0.280779 0.661680 0.032 Uiso 1 1 calc R . . . .
H24B H 0.597170 0.280414 0.632315 0.032 Uiso 1 1 calc R . . . .
C25 C 0.54320(11) 0.28995(19) 0.5128(2) 0.0249(5) Uani 1 1 d . . . . .
H25A H 0.574507 0.311710 0.469295 0.030 Uiso 1 1 calc R . . . .
H25B H 0.537795 0.220873 0.502675 0.030 Uiso 1 1 calc R . . . .
C26 C 0.45875(14) 0.3003(2) 0.4068(2) 0.0322(6) Uani 1 1 d . . . . .
H26A H 0.438470 0.241897 0.427639 0.039 Uiso 1 1 calc R . . . .
H26B H 0.486218 0.282884 0.354664 0.039 Uiso 1 1 calc R . . . .
C27 C 0.41567(12) 0.3712(2) 0.36777(19) 0.0274(5) Uani 1 1 d . . . . .
H27A H 0.435830 0.425319 0.336821 0.033 Uiso 1 1 calc R . . . .
H27B H 0.390661 0.340769 0.318456 0.033 Uiso 1 1 calc R . . . .
C28 C 0.38017(10) 0.40541(19) 0.45284(19) 0.0220(5) Uani 1 1 d . . . . .
H28A H 0.352443 0.453819 0.429774 0.026 Uiso 1 1 calc R . . . .
H28B H 0.357928 0.351399 0.479599 0.026 Uiso 1 1 calc R . . . .
C29 C 0.46769(9) 0.41388(16) 0.54114(17) 0.0169(4) Uani 1 1 d . . . . .
C30 C 0.39180(10) 0.83741(16) 0.67819(18) 0.0176(4) Uani 1 1 d . . . . .
H30A H 0.352958 0.852559 0.653058 0.021 Uiso 1 1 calc R . . . .
H30B H 0.420486 0.859102 0.629775 0.021 Uiso 1 1 calc R . . . .
C31 C 0.40159(11) 0.88759(18) 0.77451(19) 0.0236(5) Uani 1 1 d . . . . .
H31A H 0.399217 0.957283 0.765530 0.028 Uiso 1 1 calc R . . . .
H31B H 0.440184 0.871869 0.800336 0.028 Uiso 1 1 calc R . . . .
C32 C 0.35535(11) 0.85438(17) 0.84498(18) 0.0213(5) Uani 1 1 d . . . . .
H32A H 0.370404 0.858807 0.912281 0.026 Uiso 1 1 calc R . . . .
H32B H 0.321817 0.897441 0.839964 0.026 Uiso 1 1 calc R . . . .
C33 C 0.28868(13) 0.7258(2) 0.8892(2) 0.0316(6) Uani 1 1 d . . . . .
H33A H 0.251635 0.737405 0.855719 0.038 Uiso 1 1 calc R . . . .
H33B H 0.288912 0.762783 0.950498 0.038 Uiso 1 1 calc R . . . .
C34 C 0.29461(12) 0.6222(2) 0.9116(2) 0.0299(6) Uani 1 1 d . . . . .
H34A H 0.260629 0.600002 0.948599 0.036 Uiso 1 1 calc R . . . .
H34B H 0.329269 0.611437 0.952005 0.036 Uiso 1 1 calc R . . . .
C35 C 0.29954(12) 0.56801(18) 0.81779(19) 0.0254(5) Uani 1 1 d . . . . .
H35A H 0.310787 0.501754 0.832765 0.030 Uiso 1 1 calc R . . . .
H35B H 0.261282 0.566103 0.786217 0.030 Uiso 1 1 calc R . . . .
C36 C 0.35675(9) 0.69573(16) 0.75903(16) 0.0150(4) Uani 1 1 d . . . . .
P1 P 0.52669(3) 0.98790(4) 0.53338(5) 0.01962(13) Uani 1 1 d . . . . .
F1 F 0.56920(9) 0.97732(13) 0.44252(15) 0.0393(5) Uani 1 1 d . . . . .
F2 F 0.48621(7) 1.05772(12) 0.47217(13) 0.0311(4) Uani 1 1 d . . . . .
F3 F 0.56736(6) 0.91855(11) 0.59566(12) 0.0252(3) Uani 1 1 d . . . . .
F4 F 0.48462(7) 0.99632(12) 0.62557(13) 0.0274(3) Uani 1 1 d . . . . .
F5 F 0.49044(7) 0.89829(11) 0.49595(12) 0.0287(3) Uani 1 1 d . . . . .
F6 F 0.56291(7) 1.07684(12) 0.57174(15) 0.0332(4) Uani 1 1 d . . . . .
P2 P 0.27573(3) 0.48872(5) 0.17600(6) 0.02408(14) Uani 1 1 d . . . . .
F7 F 0.22067(7) 0.49589(15) 0.10662(17) 0.0422(5) Uani 1 1 d . . . . .
F8 F 0.29373(7) 0.59504(11) 0.14633(14) 0.0292(3) Uani 1 1 d . . . . .
F9 F 0.33102(8) 0.48276(14) 0.24444(15) 0.0371(4) Uani 1 1 d . . . . .
F10 F 0.25796(9) 0.38302(13) 0.20516(18) 0.0463(5) Uani 1 1 d . . . . .
F11 F 0.31308(7) 0.44860(13) 0.08654(13) 0.0310(4) Uani 1 1 d . . . . .
F12 F 0.23873(9) 0.53026(14) 0.26477(16) 0.0419(5) Uani 1 1 d . . . . .
N17 N 0.35189(17) 1.1193(4) 0.3626(3) 0.0740(12) Uani 1 1 d . . . . .
C37 C 0.37905(15) 1.0548(3) 0.3388(3) 0.0483(9) Uani 1 1 d . . . . .
C38 C 0.41227(18) 0.9724(3) 0.3086(3) 0.0468(9) Uani 1 1 d . . . . .
H38A H 0.423316 0.935433 0.366077 0.070 Uiso 1 1 calc GR . . . .
H38B H 0.446926 0.993509 0.274185 0.070 Uiso 1 1 calc GR . . . .
H38C H 0.388963 0.932845 0.265108 0.070 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.0426(18) . ?
Ni1 N3 2.081(2) . ?
Ni1 N6 2.086(2) . ?
Ni1 N9 2.0501(18) . ?
Ni1 N11 2.072(2) . ?
Ni1 N14 2.073(2) . ?
N1 C1 1.348(3) . ?
N1 C4 1.345(3) . ?
N2 C2 1.326(3) . ?
N2 C3 1.333(3) . ?
N3 C17 1.474(3) . ?
N3 C18 1.297(3) . ?
N4 C14 1.464(3) . ?
N4 C15 1.462(3) . ?
N4 C18 1.359(3) . ?
N5 C1 1.392(3) . ?
N5 C12 1.477(3) . ?
N5 C18 1.405(3) . ?
N6 C10 1.463(3) . ?
N6 C11 1.293(3) . ?
N7 C7 1.460(3) . ?
N7 C8 1.464(3) . ?
N7 C11 1.362(3) . ?
N8 C4 1.410(3) . ?
N8 C5 1.479(3) . ?
N8 C11 1.407(3) . ?
N9 C19 1.346(3) . ?
N9 C22 1.347(3) . ?
N10 C20 1.326(3) . ?
N10 C21 1.328(3) . ?
N11 C35 1.473(3) . ?
N11 C36 1.292(3) . ?
N12 C32 1.468(3) . ?
N12 C33 1.465(3) . ?
N12 C36 1.351(3) . ?
N13 C19 1.395(3) . ?
N13 C30 1.471(3) . ?
N13 C36 1.413(3) . ?
N14 C28 1.472(3) . ?
N14 C29 1.298(3) . ?
N15 C25 1.462(3) . ?
N15 C26 1.457(3) . ?
N15 C29 1.360(3) . ?
N16 C22 1.414(3) . ?
N16 C23 1.483(3) . ?
N16 C29 1.409(3) . ?
C1 C2 1.403(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.401(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.501(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.513(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.503(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.482(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.511(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.520(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.514(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.511(4) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C19 C20 1.407(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.394(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.504(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.507(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.512(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.509(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.516(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.520(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.495(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.502(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
P1 F1 1.5986(19) . ?
P1 F2 1.5994(16) . ?
P1 F3 1.6056(16) . ?
P1 F4 1.6040(17) . ?
P1 F5 1.6015(17) . ?
P1 F6 1.5980(18) . ?
P2 F7 1.599(2) . ?
P2 F8 1.6062(16) . ?
P2 F9 1.595(2) . ?
P2 F10 1.5949(19) . ?
P2 F11 1.6069(18) . ?
P2 F12 1.602(2) . ?
N17 C37 1.153(6) . ?
C37 C38 1.453(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N3 86.45(8) . . ?
N1 Ni1 N6 85.50(8) . . ?
N1 Ni1 N9 178.96(8) . . ?
N1 Ni1 N11 91.39(8) . . ?
N1 Ni1 N14 95.51(8) . . ?
N3 Ni1 N6 171.83(8) . . ?
N9 Ni1 N3 92.92(8) . . ?
N9 Ni1 N6 95.15(8) . . ?
N9 Ni1 N11 87.83(8) . . ?
N9 Ni1 N14 85.29(8) . . ?
N11 Ni1 N3 94.73(7) . . ?
N11 Ni1 N6 86.83(9) . . ?
N11 Ni1 N14 172.87(8) . . ?
N14 Ni1 N3 87.51(8) . . ?
N14 Ni1 N6 91.91(8) . . ?
C1 N1 Ni1 120.26(16) . . ?
C4 N1 Ni1 120.87(14) . . ?
C4 N1 C1 118.31(18) . . ?
C2 N2 C3 117.9(2) . . ?
C17 N3 Ni1 120.07(15) . . ?
C18 N3 Ni1 121.06(16) . . ?
C18 N3 C17 118.6(2) . . ?
C15 N4 C14 114.65(19) . . ?
C18 N4 C14 126.6(2) . . ?
C18 N4 C15 117.78(19) . . ?
C1 N5 C12 118.95(19) . . ?
C1 N5 C18 124.05(19) . . ?
C18 N5 C12 114.99(19) . . ?
C10 N6 Ni1 117.29(16) . . ?
C11 N6 Ni1 121.31(16) . . ?
C11 N6 C10 117.8(2) . . ?
C7 N7 C8 115.0(2) . . ?
C11 N7 C7 124.6(2) . . ?
C11 N7 C8 120.3(2) . . ?
C4 N8 C5 114.31(17) . . ?
C11 N8 C4 122.02(18) . . ?
C11 N8 C5 120.46(19) . . ?
C19 N9 Ni1 119.28(14) . . ?
C19 N9 C22 117.90(18) . . ?
C22 N9 Ni1 122.29(15) . . ?
C20 N10 C21 117.8(2) . . ?
C35 N11 Ni1 119.96(16) . . ?
C36 N11 Ni1 121.61(16) . . ?
C36 N11 C35 118.4(2) . . ?
C33 N12 C32 114.0(2) . . ?
C36 N12 C32 127.2(2) . . ?
C36 N12 C33 118.8(2) . . ?
C19 N13 C30 119.16(18) . . ?
C19 N13 C36 123.04(19) . . ?
C36 N13 C30 114.30(18) . . ?
C28 N14 Ni1 116.83(14) . . ?
C29 N14 Ni1 123.37(17) . . ?
C29 N14 C28 117.7(2) . . ?
C26 N15 C25 114.0(2) . . ?
C29 N15 C25 125.1(2) . . ?
C29 N15 C26 120.8(2) . . ?
C22 N16 C23 113.83(18) . . ?
C29 N16 C22 121.70(18) . . ?
C29 N16 C23 119.5(2) . . ?
N1 C1 N5 120.3(2) . . ?
N1 C1 C2 120.0(2) . . ?
N5 C1 C2 119.7(2) . . ?
N2 C2 C1 121.9(2) . . ?
N2 C2 H2 119.1 . . ?
C1 C2 H2 119.1 . . ?
N2 C3 H3 119.2 . . ?
N2 C3 C4 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
N1 C4 N8 120.89(18) . . ?
N1 C4 C3 120.26(19) . . ?
C3 C4 N8 118.8(2) . . ?
N8 C5 H5A 109.6 . . ?
N8 C5 H5B 109.6 . . ?
N8 C5 C6 110.21(19) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
C5 C6 H6A 110.3 . . ?
C5 C6 H6B 110.3 . . ?
C5 C6 C7 107.1(2) . . ?
H6A C6 H6B 108.6 . . ?
C7 C6 H6A 110.3 . . ?
C7 C6 H6B 110.3 . . ?
N7 C7 C6 109.9(2) . . ?
N7 C7 H7A 109.7 . . ?
N7 C7 H7B 109.7 . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
H7A C7 H7B 108.2 . . ?
N7 C8 H8A 109.8 . . ?
N7 C8 H8B 109.8 . . ?
N7 C8 C9 109.6(2) . . ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.8 . . ?
C9 C8 H8B 109.8 . . ?
C8 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 C8 110.2(3) . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
N6 C10 C9 112.8(2) . . ?
N6 C10 H10A 109.0 . . ?
N6 C10 H10B 109.0 . . ?
C9 C10 H10A 109.0 . . ?
C9 C10 H10B 109.0 . . ?
H10A C10 H10B 107.8 . . ?
N6 C11 N7 125.2(2) . . ?
N6 C11 N8 118.2(2) . . ?
N7 C11 N8 116.6(2) . . ?
N5 C12 H12A 109.9 . . ?
N5 C12 H12B 109.9 . . ?
N5 C12 C13 109.0(2) . . ?
H12A C12 H12B 108.3 . . ?
C13 C12 H12A 109.9 . . ?
C13 C12 H12B 109.9 . . ?
C12 C13 H13A 110.2 . . ?
C12 C13 H13B 110.2 . . ?
C12 C13 C14 107.6(2) . . ?
H13A C13 H13B 108.5 . . ?
C14 C13 H13A 110.2 . . ?
C14 C13 H13B 110.2 . . ?
N4 C14 C13 112.8(2) . . ?
N4 C14 H14A 109.0 . . ?
N4 C14 H14B 109.0 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N4 C15 H15A 110.0 . . ?
N4 C15 H15B 110.0 . . ?
N4 C15 C16 108.5(2) . . ?
H15A C15 H15B 108.4 . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
C15 C16 H16A 110.2 . . ?
C15 C16 H16B 110.2 . . ?
H16A C16 H16B 108.5 . . ?
C17 C16 C15 107.6(2) . . ?
C17 C16 H16A 110.2 . . ?
C17 C16 H16B 110.2 . . ?
N3 C17 C16 114.1(2) . . ?
N3 C17 H17A 108.7 . . ?
N3 C17 H17B 108.7 . . ?
C16 C17 H17A 108.7 . . ?
C16 C17 H17B 108.7 . . ?
H17A C17 H17B 107.6 . . ?
N3 C18 N4 125.3(2) . . ?
N3 C18 N5 119.4(2) . . ?
N4 C18 N5 115.09(19) . . ?
N9 C19 N13 119.68(19) . . ?
N9 C19 C20 120.5(2) . . ?
N13 C19 C20 119.8(2) . . ?
N10 C20 C19 121.3(2) . . ?
N10 C20 H20 119.3 . . ?
C19 C20 H20 119.3 . . ?
N10 C21 H21 118.9 . . ?
N10 C21 C22 122.2(2) . . ?
C22 C21 H21 118.9 . . ?
N9 C22 N16 120.33(18) . . ?
N9 C22 C21 120.2(2) . . ?
C21 C22 N16 119.51(19) . . ?
N16 C23 H23A 109.6 . . ?
N16 C23 H23B 109.6 . . ?
N16 C23 C24 110.3(2) . . ?
H23A C23 H23B 108.1 . . ?
C24 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
C23 C24 H24A 110.3 . . ?
C23 C24 H24B 110.3 . . ?
C23 C24 C25 107.2(2) . . ?
H24A C24 H24B 108.5 . . ?
C25 C24 H24A 110.3 . . ?
C25 C24 H24B 110.3 . . ?
N15 C25 C24 109.6(2) . . ?
N15 C25 H25A 109.7 . . ?
N15 C25 H25B 109.7 . . ?
C24 C25 H25A 109.7 . . ?
C24 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
N15 C26 H26A 109.6 . . ?
N15 C26 H26B 109.6 . . ?
N15 C26 C27 110.5(2) . . ?
H26A C26 H26B 108.1 . . ?
C27 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C26 C27 H27A 110.2 . . ?
C26 C27 H27B 110.2 . . ?
H27A C27 H27B 108.5 . . ?
C28 C27 C26 107.4(2) . . ?
C28 C27 H27A 110.2 . . ?
C28 C27 H27B 110.2 . . ?
N14 C28 C27 112.3(2) . . ?
N14 C28 H28A 109.2 . . ?
N14 C28 H28B 109.2 . . ?
C27 C28 H28A 109.2 . . ?
C27 C28 H28B 109.2 . . ?
H28A C28 H28B 107.9 . . ?
N14 C29 N15 124.5(2) . . ?
N14 C29 N16 118.7(2) . . ?
N15 C29 N16 116.8(2) . . ?
N13 C30 H30A 109.9 . . ?
N13 C30 H30B 109.9 . . ?
N13 C30 C31 108.83(19) . . ?
H30A C30 H30B 108.3 . . ?
C31 C30 H30A 109.9 . . ?
C31 C30 H30B 109.9 . . ?
C30 C31 H31A 110.1 . . ?
C30 C31 H31B 110.1 . . ?
C30 C31 C32 107.8(2) . . ?
H31A C31 H31B 108.5 . . ?
C32 C31 H31A 110.1 . . ?
C32 C31 H31B 110.1 . . ?
N12 C32 C31 113.2(2) . . ?
N12 C32 H32A 108.9 . . ?
N12 C32 H32B 108.9 . . ?
C31 C32 H32A 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.8 . . ?
N12 C33 H33A 109.7 . . ?
N12 C33 H33B 109.7 . . ?
N12 C33 C34 109.8(2) . . ?
H33A C33 H33B 108.2 . . ?
C34 C33 H33A 109.7 . . ?
C34 C33 H33B 109.7 . . ?
C33 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
C33 C34 C35 109.0(2) . . ?
H34A C34 H34B 108.3 . . ?
C35 C34 H34A 109.9 . . ?
C35 C34 H34B 109.9 . . ?
N11 C35 C34 114.2(2) . . ?
N11 C35 H35A 108.7 . . ?
N11 C35 H35B 108.7 . . ?
C34 C35 H35A 108.7 . . ?
C34 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
N11 C36 N12 125.8(2) . . ?
N11 C36 N13 118.7(2) . . ?
N12 C36 N13 115.5(2) . . ?
F1 P1 F2 90.64(10) . . ?
F1 P1 F3 89.69(10) . . ?
F1 P1 F4 178.70(10) . . ?
F1 P1 F5 90.10(11) . . ?
F2 P1 F3 179.45(11) . . ?
F2 P1 F4 90.59(10) . . ?
F2 P1 F5 90.31(9) . . ?
F4 P1 F3 89.08(9) . . ?
F5 P1 F3 90.13(9) . . ?
F5 P1 F4 89.45(9) . . ?
F6 P1 F1 90.24(11) . . ?
F6 P1 F2 90.12(9) . . ?
F6 P1 F3 89.44(9) . . ?
F6 P1 F4 90.20(10) . . ?
F6 P1 F5 179.45(10) . . ?
F7 P2 F8 89.93(10) . . ?
F7 P2 F11 89.98(11) . . ?
F7 P2 F12 90.02(12) . . ?
F8 P2 F11 89.57(10) . . ?
F9 P2 F7 179.22(12) . . ?
F9 P2 F8 89.33(10) . . ?
F9 P2 F10 90.68(12) . . ?
F9 P2 F11 89.77(10) . . ?
F9 P2 F12 90.22(12) . . ?
F10 P2 F7 90.06(12) . . ?
F10 P2 F8 179.81(13) . . ?
F10 P2 F11 90.23(11) . . ?
F10 P2 F12 90.59(11) . . ?
F12 P2 F8 89.60(10) . . ?
F12 P2 F11 179.17(11) . . ?
N17 C37 C38 178.9(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C1 N5 5.3(3) . . . . ?
Ni1 N1 C1 C2 -173.17(18) . . . . ?
Ni1 N1 C4 N8 -11.7(3) . . . . ?
Ni1 N1 C4 C3 170.21(18) . . . . ?
Ni1 N3 C17 C16 174.22(17) . . . . ?
Ni1 N3 C18 N4 161.46(19) . . . . ?
Ni1 N3 C18 N5 -14.3(3) . . . . ?
Ni1 N6 C10 C9 175.1(2) . . . . ?
Ni1 N6 C11 N7 152.31(19) . . . . ?
Ni1 N6 C11 N8 -28.9(3) . . . . ?
Ni1 N9 C19 N13 8.4(3) . . . . ?
Ni1 N9 C19 C20 -169.35(16) . . . . ?
Ni1 N9 C22 N16 -8.5(3) . . . . ?
Ni1 N9 C22 C21 172.24(19) . . . . ?
Ni1 N11 C35 C34 160.70(19) . . . . ?
Ni1 N11 C36 N12 177.04(18) . . . . ?
Ni1 N11 C36 N13 -1.0(3) . . . . ?
Ni1 N14 C28 C27 166.15(18) . . . . ?
Ni1 N14 C29 N15 158.75(19) . . . . ?
Ni1 N14 C29 N16 -22.1(3) . . . . ?
N1 C1 C2 N2 3.6(4) . . . . ?
N2 C3 C4 N1 2.6(4) . . . . ?
N2 C3 C4 N8 -175.5(2) . . . . ?
N4 C15 C16 C17 -59.1(3) . . . . ?
N5 C1 C2 N2 -174.9(2) . . . . ?
N5 C12 C13 C14 -62.1(3) . . . . ?
N7 C8 C9 C10 -50.4(3) . . . . ?
N8 C5 C6 C7 60.0(3) . . . . ?
N9 C19 C20 N10 -3.4(4) . . . . ?
N10 C21 C22 N9 -3.2(4) . . . . ?
N10 C21 C22 N16 177.5(2) . . . . ?
N12 C33 C34 C35 -54.3(3) . . . . ?
N13 C19 C20 N10 178.9(2) . . . . ?
N13 C30 C31 C32 -61.4(2) . . . . ?
N15 C26 C27 C28 -51.6(3) . . . . ?
N16 C23 C24 C25 61.1(3) . . . . ?
C1 N1 C4 N8 176.8(2) . . . . ?
C1 N1 C4 C3 -1.3(3) . . . . ?
C1 N5 C12 C13 -105.5(2) . . . . ?
C1 N5 C18 N3 -38.2(3) . . . . ?
C1 N5 C18 N4 145.6(2) . . . . ?
C2 N2 C3 C4 -0.7(4) . . . . ?
C3 N2 C2 C1 -2.3(4) . . . . ?
C4 N1 C1 N5 176.8(2) . . . . ?
C4 N1 C1 C2 -1.6(3) . . . . ?
C4 N8 C5 C6 170.3(2) . . . . ?
C4 N8 C11 N6 -28.0(3) . . . . ?
C4 N8 C11 N7 150.9(2) . . . . ?
C5 N8 C4 N1 -148.3(2) . . . . ?
C5 N8 C4 C3 29.8(3) . . . . ?
C5 N8 C11 N6 173.5(2) . . . . ?
C5 N8 C11 N7 -7.7(3) . . . . ?
C5 C6 C7 N7 -55.0(3) . . . . ?
C7 N7 C8 C9 -162.0(2) . . . . ?
C7 N7 C11 N6 -168.3(3) . . . . ?
C7 N7 C11 N8 13.0(4) . . . . ?
C8 N7 C7 C6 -156.4(2) . . . . ?
C8 N7 C11 N6 7.6(4) . . . . ?
C8 N7 C11 N8 -171.2(2) . . . . ?
C8 C9 C10 N6 53.8(4) . . . . ?
C10 N6 C11 N7 -5.8(4) . . . . ?
C10 N6 C11 N8 173.0(2) . . . . ?
C11 N6 C10 C9 -25.9(4) . . . . ?
C11 N7 C7 C6 19.7(4) . . . . ?
C11 N7 C8 C9 21.7(3) . . . . ?
C11 N8 C4 N1 51.9(3) . . . . ?
C11 N8 C4 C3 -130.0(2) . . . . ?
C11 N8 C5 C6 -29.6(3) . . . . ?
C12 N5 C1 N1 -153.3(2) . . . . ?
C12 N5 C1 C2 25.2(3) . . . . ?
C12 N5 C18 N3 158.2(2) . . . . ?
C12 N5 C18 N4 -18.0(3) . . . . ?
C12 C13 C14 N4 29.1(3) . . . . ?
C14 N4 C15 C16 -130.2(2) . . . . ?
C14 N4 C18 N3 165.6(3) . . . . ?
C14 N4 C18 N5 -18.4(4) . . . . ?
C15 N4 C14 C13 -179.8(2) . . . . ?
C15 N4 C18 N3 -2.7(4) . . . . ?
C15 N4 C18 N5 173.2(2) . . . . ?
C15 C16 C17 N3 46.9(3) . . . . ?
C17 N3 C18 N4 -12.3(4) . . . . ?
C17 N3 C18 N5 172.0(2) . . . . ?
C18 N3 C17 C16 -12.0(3) . . . . ?
C18 N4 C14 C13 11.5(4) . . . . ?
C18 N4 C15 C16 39.6(3) . . . . ?
C18 N5 C1 N1 43.7(3) . . . . ?
C18 N5 C1 C2 -137.8(2) . . . . ?
C18 N5 C12 C13 59.0(3) . . . . ?
C19 N9 C22 N16 179.9(2) . . . . ?
C19 N9 C22 C21 0.6(3) . . . . ?
C19 N13 C30 C31 -97.9(2) . . . . ?
C19 N13 C36 N11 -49.7(3) . . . . ?
C19 N13 C36 N12 132.0(2) . . . . ?
C20 N10 C21 C22 2.4(4) . . . . ?
C21 N10 C20 C19 0.9(4) . . . . ?
C22 N9 C19 N13 -179.8(2) . . . . ?
C22 N9 C19 C20 2.5(3) . . . . ?
C22 N16 C23 C24 173.4(2) . . . . ?
C22 N16 C29 N14 -32.6(3) . . . . ?
C22 N16 C29 N15 146.6(2) . . . . ?
C23 N16 C22 N9 -154.9(2) . . . . ?
C23 N16 C22 C21 24.4(3) . . . . ?
C23 N16 C29 N14 173.8(2) . . . . ?
C23 N16 C29 N15 -7.0(3) . . . . ?
C23 C24 C25 N15 -54.2(3) . . . . ?
C25 N15 C26 C27 -162.7(2) . . . . ?
C25 N15 C29 N14 -166.8(2) . . . . ?
C25 N15 C29 N16 14.1(4) . . . . ?
C26 N15 C25 C24 -157.3(2) . . . . ?
C26 N15 C29 N14 8.3(4) . . . . ?
C26 N15 C29 N16 -170.8(2) . . . . ?
C26 C27 C28 N14 56.8(3) . . . . ?
C28 N14 C29 N15 -4.1(4) . . . . ?
C28 N14 C29 N16 175.0(2) . . . . ?
C29 N14 C28 C27 -29.9(3) . . . . ?
C29 N15 C25 C24 18.0(3) . . . . ?
C29 N15 C26 C27 21.8(4) . . . . ?
C29 N16 C22 N9 50.1(3) . . . . ?
C29 N16 C22 C21 -130.6(2) . . . . ?
C29 N16 C23 C24 -31.0(3) . . . . ?
C30 N13 C19 N9 -157.0(2) . . . . ?
C30 N13 C19 C20 20.8(3) . . . . ?
C30 N13 C36 N11 151.6(2) . . . . ?
C30 N13 C36 N12 -26.6(3) . . . . ?
C30 C31 C32 N12 30.9(3) . . . . ?
C32 N12 C33 C34 -146.1(2) . . . . ?
C32 N12 C36 N11 175.7(2) . . . . ?
C32 N12 C36 N13 -6.1(4) . . . . ?
C33 N12 C32 C31 -175.6(2) . . . . ?
C33 N12 C36 N11 -6.1(4) . . . . ?
C33 N12 C36 N13 172.0(2) . . . . ?
C33 C34 C35 N11 47.8(3) . . . . ?
C35 N11 C36 N12 -2.6(4) . . . . ?
C35 N11 C36 N13 179.4(2) . . . . ?
C36 N11 C35 C34 -19.7(3) . . . . ?
C36 N12 C32 C31 2.6(4) . . . . ?
C36 N12 C33 C34 35.5(3) . . . . ?
C36 N13 C19 N9 45.3(3) . . . . ?
C36 N13 C19 C20 -136.9(2) . . . . ?
C36 N13 C30 C31 61.6(2) . . . . ?

_olex2_exptl_crystal_mounting_method 'On a loop fiber'
_olex2_submission_original_sample_id NiDGPZ
_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_mo_ps_03_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2237519'
loop_
_audit_author_name
_audit_author_address
'Amlan K. Pal'
;Indian Institute of Technology Jammu
India
;
_audit_update_record             
;
2023-01-23 deposited with the CCDC.	2023-07-06 downloaded from the CCDC.
;
_audit_creation_date             2022-06-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
amlan.pal@iitjammu.ac.in
_chemical_name_common            ?
_chemical_name_systematic        
'[Bis(di(8-quinoline)pyridine)]Nickel(II) hexafluorophosphate acetonitrile'
_chemical_formula_moiety         'C46 H30 N6 Ni, 2(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C50 H36 F12 N8 Ni P2'
_chemical_formula_weight         1097.52
_chemical_melting_point          'Not determined'
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'
N N 0.0061 0.0033 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   12.757(5)
_cell_length_b                   15.419(6)
_cell_length_c                   46.854(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9216(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8639
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.32
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.933
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    0.587
_exptl_absorpt_correction_T_max  0.7324
_exptl_absorpt_correction_T_min  0.5708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1489 before and 0.1094 after correction.
The Ratio of minimum to maximum transmission is 0.7794.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic yellowish orange'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4464
_exptl_crystal_preparation       'Synthesized in laboratory'
_exptl_crystal_recrystallization_method 
'The title compound was crystallized by vapour diffusion of diethylether into a concentrated solution of the title compound in acetonitrile'
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1140
_diffrn_reflns_av_unetI/netI     0.0360
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -62
_diffrn_reflns_number            193545
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.415
_diffrn_reflns_theta_min         2.117
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9569
_reflns_number_total             11490
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.909
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.00098(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         11490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0555
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²+10.6542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1204
_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:
 C2(H2), C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C25(H25), C26(H26),
  C27(H27), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36),
 C39(H39), C40(H40), C41(H41), C43(H43), C44(H44), C45(H45)
2.b Idealised Me refined as rotating group:
 C48(H48A,H48B,H48C), C50(H50A,H50B,H50C)
;
_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 0.63221(2) 0.50369(2) 0.39348(2) 0.01289(8) Uani 1 1 d . . . . .
N1 N 0.54887(12) 0.46572(10) 0.42904(3) 0.0148(3) Uani 1 1 d . . . . .
N2 N 0.50660(12) 0.58569(10) 0.38300(3) 0.0153(3) Uani 1 1 d . . . . .
N3 N 0.69932(12) 0.61107(10) 0.41481(3) 0.0157(3) Uani 1 1 d . . . . .
N4 N 0.72022(12) 0.53983(10) 0.35842(3) 0.0154(3) Uani 1 1 d . . . . .
N5 N 0.57078(13) 0.40119(10) 0.36786(3) 0.0163(3) Uani 1 1 d . . . . .
N6 N 0.75008(13) 0.41623(10) 0.40642(3) 0.0160(3) Uani 1 1 d . . . . .
C1 C 0.44229(15) 0.46051(12) 0.42808(4) 0.0173(4) Uani 1 1 d . . . . .
C2 C 0.38470(16) 0.43383(14) 0.45197(4) 0.0214(4) Uani 1 1 d . . . . .
H2 H 0.310262 0.434743 0.451493 0.026 Uiso 1 1 calc R . . . .
C3 C 0.43612(17) 0.40632(14) 0.47609(4) 0.0242(4) Uani 1 1 d . . . . .
H3 H 0.397723 0.385081 0.491990 0.029 Uiso 1 1 calc R . . . .
C4 C 0.54478(16) 0.40990(14) 0.47696(4) 0.0223(4) Uani 1 1 d . . . . .
H4 H 0.581533 0.390490 0.493399 0.027 Uiso 1 1 calc R . . . .
C5 C 0.59977(15) 0.44237(13) 0.45342(4) 0.0171(4) Uani 1 1 d . . . . .
C6 C 0.71658(15) 0.44626(13) 0.45620(4) 0.0179(4) Uani 1 1 d . . . . .
C7 C 0.75923(17) 0.46109(14) 0.48296(4) 0.0219(4) Uani 1 1 d . . . . .
H7 H 0.714366 0.480078 0.497887 0.026 Uiso 1 1 calc R . . . .
C8 C 0.86676(17) 0.44908(15) 0.48891(5) 0.0254(4) Uani 1 1 d . . . . .
H8 H 0.893361 0.462041 0.507359 0.031 Uiso 1 1 calc R . . . .
C9 C 0.93279(16) 0.41876(14) 0.46812(5) 0.0237(4) Uani 1 1 d . . . . .
H9 H 1.004278 0.407496 0.472427 0.028 Uiso 1 1 calc R . . . .
C10 C 0.89424(15) 0.40430(13) 0.44025(4) 0.0195(4) Uani 1 1 d . . . . .
C11 C 0.95854(16) 0.37119(13) 0.41810(5) 0.0223(4) Uani 1 1 d . . . . .
H11 H 1.030295 0.358686 0.421632 0.027 Uiso 1 1 calc R . . . .
C12 C 0.91686(16) 0.35740(13) 0.39173(5) 0.0218(4) Uani 1 1 d . . . . .
H12 H 0.957505 0.331295 0.377069 0.026 Uiso 1 1 calc R . . . .
C13 C 0.81224(15) 0.38257(13) 0.38657(4) 0.0192(4) Uani 1 1 d . . . . .
H13 H 0.784782 0.375038 0.367882 0.023 Uiso 1 1 calc R . . . .
C14 C 0.78711(15) 0.42232(12) 0.43390(4) 0.0165(4) Uani 1 1 d . . . . .
C15 C 0.38130(15) 0.48214(13) 0.40192(4) 0.0177(4) Uani 1 1 d . . . . .
C16 C 0.28814(15) 0.43803(14) 0.39735(4) 0.0213(4) Uani 1 1 d . . . . .
H16 H 0.271212 0.390544 0.409417 0.026 Uiso 1 1 calc R . . . .
C17 C 0.21764(16) 0.46090(15) 0.37550(5) 0.0239(4) Uani 1 1 d . . . . .
H17 H 0.156574 0.426971 0.372333 0.029 Uiso 1 1 calc R . . . .
C18 C 0.23695(16) 0.53188(15) 0.35882(5) 0.0238(4) Uani 1 1 d . . . . .
H18 H 0.186722 0.550017 0.345087 0.029 Uiso 1 1 calc R . . . .
C19 C 0.33200(15) 0.57832(13) 0.36206(4) 0.0197(4) Uani 1 1 d . . . . .
C20 C 0.35687(16) 0.65140(14) 0.34510(4) 0.0223(4) Uani 1 1 d . . . . .
H20 H 0.307924 0.672266 0.331451 0.027 Uiso 1 1 calc R . . . .
C21 C 0.45144(17) 0.69197(13) 0.34838(4) 0.0224(4) Uani 1 1 d . . . . .
H21 H 0.466818 0.743910 0.338312 0.027 Uiso 1 1 calc R . . . .
C22 C 0.52554(15) 0.65486(12) 0.36706(4) 0.0176(4) Uani 1 1 d . . . . .
H22 H 0.592853 0.680946 0.368283 0.021 Uiso 1 1 calc R . . . .
C23 C 0.40772(15) 0.55011(12) 0.38249(4) 0.0163(4) Uani 1 1 d . . . . .
C24 C 0.68282(15) 0.52880(13) 0.33162(4) 0.0179(4) Uani 1 1 d . . . . .
C25 C 0.74437(17) 0.54669(14) 0.30767(4) 0.0234(4) Uani 1 1 d . . . . .
H25 H 0.717757 0.536205 0.289047 0.028 Uiso 1 1 calc R . . . .
C26 C 0.84426(18) 0.57976(15) 0.31124(5) 0.0264(5) Uani 1 1 d . . . . .
H26 H 0.886645 0.592961 0.295143 0.032 Uiso 1 1 calc R . . . .
C27 C 0.88140(16) 0.59329(14) 0.33849(5) 0.0231(4) Uani 1 1 d . . . . .
H27 H 0.949054 0.617582 0.341311 0.028 Uiso 1 1 calc R . . . .
C28 C 0.81928(15) 0.57117(13) 0.36201(4) 0.0181(4) Uani 1 1 d . . . . .
C29 C 0.86506(15) 0.58477(13) 0.39094(4) 0.0181(4) Uani 1 1 d . . . . .
C30 C 0.97270(16) 0.57537(14) 0.39423(5) 0.0225(4) Uani 1 1 d . . . . .
H30 H 1.011782 0.549827 0.379156 0.027 Uiso 1 1 calc R . . . .
C31 C 1.02615(16) 0.60211(15) 0.41895(5) 0.0264(5) Uani 1 1 d . . . . .
H31 H 1.099209 0.591636 0.420842 0.032 Uiso 1 1 calc R . . . .
C32 C 0.97229(17) 0.64334(15) 0.44027(5) 0.0265(5) Uani 1 1 d . . . . .
H32 H 1.009126 0.666474 0.456168 0.032 Uiso 1 1 calc R . . . .
C33 C 0.86156(16) 0.65166(13) 0.43872(4) 0.0206(4) Uani 1 1 d . . . . .
C34 C 0.80163(18) 0.69342(14) 0.46011(4) 0.0237(4) Uani 1 1 d . . . . .
H34 H 0.835530 0.718923 0.476092 0.028 Uiso 1 1 calc R . . . .
C35 C 0.69456(17) 0.69703(13) 0.45773(4) 0.0219(4) Uani 1 1 d . . . . .
H35 H 0.653949 0.729360 0.470984 0.026 Uiso 1 1 calc R . . . .
C36 C 0.64610(16) 0.65167(13) 0.43517(4) 0.0185(4) Uani 1 1 d . . . . .
H36 H 0.571697 0.650084 0.434501 0.022 Uiso 1 1 calc R . . . .
C37 C 0.80720(15) 0.61642(12) 0.41481(4) 0.0174(4) Uani 1 1 d . . . . .
C38 C 0.57437(16) 0.49493(13) 0.32631(4) 0.0182(4) Uani 1 1 d . . . . .
C39 C 0.52036(17) 0.52600(14) 0.30282(4) 0.0228(4) Uani 1 1 d . . . . .
H39 H 0.548112 0.574235 0.292716 0.027 Uiso 1 1 calc R . . . .
C40 C 0.42554(18) 0.48865(15) 0.29333(5) 0.0266(5) Uani 1 1 d . . . . .
H40 H 0.388476 0.513879 0.277826 0.032 Uiso 1 1 calc R . . . .
C41 C 0.38712(18) 0.41619(16) 0.30646(5) 0.0268(5) Uani 1 1 d . . . . .
H41 H 0.326367 0.388290 0.299158 0.032 Uiso 1 1 calc R . . . .
C42 C 0.43808(16) 0.38270(14) 0.33100(4) 0.0213(4) Uani 1 1 d . . . . .
C43 C 0.40129(17) 0.30808(14) 0.34533(5) 0.0252(4) Uani 1 1 d . . . . .
H43 H 0.342108 0.277479 0.338259 0.030 Uiso 1 1 calc R . . . .
C44 C 0.45123(17) 0.28020(14) 0.36940(5) 0.0254(4) Uani 1 1 d . . . . .
H44 H 0.430102 0.228180 0.378620 0.030 Uiso 1 1 calc R . . . .
C45 C 0.53459(16) 0.32991(13) 0.38031(4) 0.0205(4) Uani 1 1 d . . . . .
H45 H 0.566772 0.311416 0.397556 0.025 Uiso 1 1 calc R . . . .
C46 C 0.52834(15) 0.42536(13) 0.34207(4) 0.0176(4) Uani 1 1 d . . . . .
P1 P 0.80339(4) 0.78009(3) 0.54934(2) 0.01939(12) Uani 1 1 d . . . . .
F1 F 0.91298(13) 0.80239(12) 0.53436(4) 0.0538(5) Uani 1 1 d . . . . .
F2 F 0.86311(15) 0.77848(12) 0.57904(3) 0.0515(5) Uani 1 1 d . . . . .
F3 F 0.77863(13) 0.88090(9) 0.55311(4) 0.0410(4) Uani 1 1 d . . . . .
F4 F 0.69636(12) 0.75676(10) 0.56475(4) 0.0501(5) Uani 1 1 d . . . . .
F5 F 0.74619(16) 0.78160(12) 0.51932(4) 0.0574(5) Uani 1 1 d . . . . .
F6 F 0.82824(10) 0.67847(8) 0.54527(3) 0.0296(3) Uani 1 1 d . . . . .
P2 P 0.36855(4) 0.15664(4) 0.27155(2) 0.02442(13) Uani 1 1 d . . . . .
F7 F 0.27193(15) 0.21479(16) 0.28122(4) 0.0680(6) Uani 1 1 d . . . . .
F8 F 0.38660(18) 0.12964(15) 0.30373(3) 0.0652(6) Uani 1 1 d . . . . .
F9 F 0.4437(2) 0.23684(15) 0.27648(5) 0.0827(8) Uani 1 1 d . . . . .
F10 F 0.46714(15) 0.09963(14) 0.26224(3) 0.0585(5) Uani 1 1 d . . . . .
F11 F 0.35469(16) 0.18472(14) 0.23896(3) 0.0602(6) Uani 1 1 d . . . . .
F12 F 0.2966(2) 0.07621(18) 0.26580(6) 0.0962(9) Uani 1 1 d . . . . .
N7 N 0.0345(2) 0.41986(18) 0.32829(6) 0.0500(6) Uani 1 1 d . . . . .
C47 C 0.0290(3) 0.40225(19) 0.30515(6) 0.0447(7) Uani 1 1 d . . . . .
C48 C 0.0177(6) 0.3801(4) 0.27565(9) 0.137(3) Uani 1 1 d . . . . .
H48A H -0.050994 0.353302 0.272556 0.205 Uiso 1 1 calc GR . . . .
H48B H 0.072983 0.339143 0.270201 0.205 Uiso 1 1 calc GR . . . .
H48C H 0.023520 0.432644 0.263994 0.205 Uiso 1 1 calc GR . . . .
N8 N 0.3047(2) 0.27618(18) 0.17310(6) 0.0551(7) Uani 1 1 d . . . . .
C49 C 0.2491(2) 0.28985(19) 0.19131(6) 0.0430(6) Uani 1 1 d . . . . .
C50 C 0.1799(3) 0.3076(2) 0.21535(8) 0.0598(9) Uani 1 1 d . . . . .
H50A H 0.207813 0.279789 0.232547 0.090 Uiso 1 1 calc GR . . . .
H50B H 0.109886 0.284705 0.211260 0.090 Uiso 1 1 calc GR . . . .
H50C H 0.175582 0.370422 0.218402 0.090 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N1 2.0614(16) . ?
Ni1 N2 2.0993(17) . ?
Ni1 N3 2.1150(17) . ?
Ni1 N4 2.0660(17) . ?
Ni1 N5 2.1336(17) . ?
Ni1 N6 2.1089(17) . ?
N1 C1 1.363(2) . ?
N1 C5 1.362(2) . ?
N2 C22 1.324(3) . ?
N2 C23 1.376(2) . ?
N3 C36 1.328(3) . ?
N3 C37 1.379(2) . ?
N4 C24 1.354(2) . ?
N4 C28 1.363(3) . ?
N5 C45 1.327(3) . ?
N5 C46 1.375(2) . ?
N6 C13 1.328(2) . ?
N6 C14 1.374(2) . ?
C1 C2 1.400(3) . ?
C1 C15 1.490(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.400(3) . ?
C5 C6 1.497(3) . ?
C6 C7 1.386(3) . ?
C6 C14 1.427(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.412(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.370(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.413(3) . ?
C10 C11 1.418(3) . ?
C10 C14 1.426(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.362(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.411(3) . ?
C13 H13 0.9500 . ?
C15 C16 1.386(3) . ?
C15 C23 1.429(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.408(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.367(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.416(3) . ?
C19 C20 1.415(3) . ?
C19 C23 1.428(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.368(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.410(3) . ?
C22 H22 0.9500 . ?
C24 C25 1.397(3) . ?
C24 C38 1.500(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.383(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.378(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.399(3) . ?
C28 C29 1.491(3) . ?
C29 C30 1.389(3) . ?
C29 C37 1.426(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.406(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.369(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.420(3) . ?
C33 C34 1.415(3) . ?
C33 C37 1.425(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.372(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.410(3) . ?
C36 H36 0.9500 . ?
C38 C39 1.384(3) . ?
C38 C46 1.429(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.411(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.366(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.418(3) . ?
C42 C43 1.412(3) . ?
C42 C46 1.424(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.365(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.407(3) . ?
C45 H45 0.9500 . ?
P1 F1 1.6017(17) . ?
P1 F2 1.5865(16) . ?
P1 F3 1.5960(16) . ?
P1 F4 1.5858(16) . ?
P1 F5 1.5846(16) . ?
P1 F6 1.6099(15) . ?
P2 F7 1.5900(18) . ?
P2 F8 1.5809(18) . ?
P2 F9 1.581(2) . ?
P2 F10 1.5952(17) . ?
P2 F11 1.5971(18) . ?
P2 F12 1.566(2) . ?
N7 C47 1.120(4) . ?
C47 C48 1.431(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
N8 C49 1.129(4) . ?
C49 C50 1.457(4) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N2 88.07(6) . . ?
N1 Ni1 N3 92.81(7) . . ?
N1 Ni1 N4 178.06(6) . . ?
N1 Ni1 N5 93.15(7) . . ?
N1 Ni1 N6 87.34(6) . . ?
N2 Ni1 N3 87.02(7) . . ?
N2 Ni1 N5 91.96(7) . . ?
N2 Ni1 N6 175.27(6) . . ?
N3 Ni1 N5 173.91(6) . . ?
N4 Ni1 N2 93.81(7) . . ?
N4 Ni1 N3 86.82(7) . . ?
N4 Ni1 N5 87.26(7) . . ?
N4 Ni1 N6 90.79(6) . . ?
N6 Ni1 N3 94.36(7) . . ?
N6 Ni1 N5 87.13(7) . . ?
C1 N1 Ni1 120.32(13) . . ?
C5 N1 Ni1 120.47(13) . . ?
C5 N1 C1 119.17(16) . . ?
C22 N2 Ni1 118.54(13) . . ?
C22 N2 C23 118.60(16) . . ?
C23 N2 Ni1 117.63(13) . . ?
C36 N3 Ni1 120.11(13) . . ?
C36 N3 C37 118.83(17) . . ?
C37 N3 Ni1 116.80(13) . . ?
C24 N4 Ni1 120.78(13) . . ?
C24 N4 C28 119.05(16) . . ?
C28 N4 Ni1 120.09(13) . . ?
C45 N5 Ni1 119.59(13) . . ?
C45 N5 C46 118.27(17) . . ?
C46 N5 Ni1 115.98(13) . . ?
C13 N6 Ni1 118.30(13) . . ?
C13 N6 C14 118.52(17) . . ?
C14 N6 Ni1 118.09(12) . . ?
N1 C1 C2 120.96(18) . . ?
N1 C1 C15 122.34(17) . . ?
C2 C1 C15 116.70(18) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.84(19) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.27(19) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.43(19) . . ?
C5 C4 H4 120.3 . . ?
N1 C5 C4 121.10(18) . . ?
N1 C5 C6 122.46(17) . . ?
C4 C5 C6 116.40(17) . . ?
C7 C6 C5 118.43(17) . . ?
C7 C6 C14 117.22(18) . . ?
C14 C6 C5 123.60(17) . . ?
C6 C7 H7 118.7 . . ?
C6 C7 C8 122.6(2) . . ?
C8 C7 H7 118.7 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.79(19) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 C11 122.14(19) . . ?
C9 C10 C14 119.72(19) . . ?
C11 C10 C14 118.14(18) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.64(18) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.81(18) . . ?
C13 C12 H12 120.6 . . ?
N6 C13 C12 123.53(19) . . ?
N6 C13 H13 118.2 . . ?
C12 C13 H13 118.2 . . ?
N6 C14 C6 119.11(17) . . ?
N6 C14 C10 120.78(17) . . ?
C10 C14 C6 120.11(18) . . ?
C16 C15 C1 117.73(18) . . ?
C16 C15 C23 117.63(18) . . ?
C23 C15 C1 124.43(17) . . ?
C15 C16 H16 118.7 . . ?
C15 C16 C17 122.5(2) . . ?
C17 C16 H16 118.7 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.08(19) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.84(19) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 C23 119.81(19) . . ?
C20 C19 C18 122.30(19) . . ?
C20 C19 C23 117.87(18) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.94(19) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.8 . . ?
C20 C21 C22 118.40(19) . . ?
C22 C21 H21 120.8 . . ?
N2 C22 C21 123.70(19) . . ?
N2 C22 H22 118.2 . . ?
C21 C22 H22 118.2 . . ?
N2 C23 C15 119.86(17) . . ?
N2 C23 C19 120.69(17) . . ?
C19 C23 C15 119.41(18) . . ?
N4 C24 C25 121.48(18) . . ?
N4 C24 C38 121.53(17) . . ?
C25 C24 C38 116.98(18) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 C24 119.56(19) . . ?
C26 C25 H25 120.2 . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.01(19) . . ?
C27 C26 H26 120.5 . . ?
C26 C27 H27 120.1 . . ?
C26 C27 C28 119.87(19) . . ?
C28 C27 H27 120.1 . . ?
N4 C28 C27 120.94(18) . . ?
N4 C28 C29 121.67(17) . . ?
C27 C28 C29 117.38(18) . . ?
C30 C29 C28 118.25(18) . . ?
C30 C29 C37 117.41(19) . . ?
C37 C29 C28 123.94(17) . . ?
C29 C30 H30 118.7 . . ?
C29 C30 C31 122.7(2) . . ?
C31 C30 H30 118.7 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.6(2) . . ?
C32 C31 H31 120.2 . . ?
C31 C32 H32 119.9 . . ?
C31 C32 C33 120.2(2) . . ?
C33 C32 H32 119.9 . . ?
C32 C33 C37 119.3(2) . . ?
C34 C33 C32 122.8(2) . . ?
C34 C33 C37 117.85(19) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 119.93(19) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.7 . . ?
C34 C35 C36 118.50(19) . . ?
C36 C35 H35 120.7 . . ?
N3 C36 C35 123.25(19) . . ?
N3 C36 H36 118.4 . . ?
C35 C36 H36 118.4 . . ?
N3 C37 C29 119.75(17) . . ?
N3 C37 C33 120.57(18) . . ?
C33 C37 C29 119.67(18) . . ?
C39 C38 C24 118.08(18) . . ?
C39 C38 C46 117.80(19) . . ?
C46 C38 C24 123.70(17) . . ?
C38 C39 H39 118.8 . . ?
C38 C39 C40 122.4(2) . . ?
C40 C39 H39 118.8 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(2) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.1 . . ?
C40 C41 C42 119.9(2) . . ?
C42 C41 H41 120.1 . . ?
C41 C42 C46 119.9(2) . . ?
C43 C42 C41 122.0(2) . . ?
C43 C42 C46 118.14(19) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 C42 119.6(2) . . ?
C44 C43 H43 120.2 . . ?
C43 C44 H44 120.6 . . ?
C43 C44 C45 118.8(2) . . ?
C45 C44 H44 120.6 . . ?
N5 C45 C44 123.66(19) . . ?
N5 C45 H45 118.2 . . ?
C44 C45 H45 118.2 . . ?
N5 C46 C38 119.72(17) . . ?
N5 C46 C42 120.88(18) . . ?
C42 C46 C38 119.39(18) . . ?
F1 P1 F6 89.15(9) . . ?
F2 P1 F1 88.20(11) . . ?
F2 P1 F3 90.75(9) . . ?
F2 P1 F6 89.66(9) . . ?
F3 P1 F1 90.69(10) . . ?
F3 P1 F6 179.55(9) . . ?
F4 P1 F1 178.62(11) . . ?
F4 P1 F2 90.60(11) . . ?
F4 P1 F3 90.01(9) . . ?
F4 P1 F6 90.15(8) . . ?
F5 P1 F1 90.55(12) . . ?
F5 P1 F2 178.72(11) . . ?
F5 P1 F3 89.59(9) . . ?
F5 P1 F4 90.64(12) . . ?
F5 P1 F6 89.99(9) . . ?
F7 P2 F10 178.75(13) . . ?
F7 P2 F11 91.94(10) . . ?
F8 P2 F7 89.41(10) . . ?
F8 P2 F9 88.76(13) . . ?
F8 P2 F10 90.04(10) . . ?
F8 P2 F11 177.94(13) . . ?
F9 P2 F7 89.27(14) . . ?
F9 P2 F10 89.59(13) . . ?
F9 P2 F11 89.69(13) . . ?
F10 P2 F11 88.58(9) . . ?
F12 P2 F7 92.37(15) . . ?
F12 P2 F8 92.35(14) . . ?
F12 P2 F9 178.02(14) . . ?
F12 P2 F10 88.77(14) . . ?
F12 P2 F11 89.15(14) . . ?
N7 C47 C48 177.8(5) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N8 C49 C50 178.4(4) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C1 C2 179.23(15) . . . . ?
Ni1 N1 C1 C15 -0.5(2) . . . . ?
Ni1 N1 C5 C4 -174.87(15) . . . . ?
Ni1 N1 C5 C6 2.5(2) . . . . ?
Ni1 N2 C22 C21 150.55(16) . . . . ?
Ni1 N2 C23 C15 33.4(2) . . . . ?
Ni1 N2 C23 C19 -144.46(15) . . . . ?
Ni1 N3 C36 C35 153.04(16) . . . . ?
Ni1 N3 C37 C29 32.6(2) . . . . ?
Ni1 N3 C37 C33 -146.06(15) . . . . ?
Ni1 N4 C24 C25 -175.04(15) . . . . ?
Ni1 N4 C24 C38 3.6(2) . . . . ?
Ni1 N4 C28 C27 177.86(15) . . . . ?
Ni1 N4 C28 C29 -3.3(2) . . . . ?
Ni1 N5 C45 C44 147.70(17) . . . . ?
Ni1 N5 C46 C38 35.8(2) . . . . ?
Ni1 N5 C46 C42 -143.39(15) . . . . ?
Ni1 N6 C13 C12 150.35(16) . . . . ?
Ni1 N6 C14 C6 34.7(2) . . . . ?
Ni1 N6 C14 C10 -145.81(15) . . . . ?
N1 C1 C2 C3 -4.8(3) . . . . ?
N1 C1 C15 C16 148.94(19) . . . . ?
N1 C1 C15 C23 -36.5(3) . . . . ?
N1 C5 C6 C7 150.63(19) . . . . ?
N1 C5 C6 C14 -39.5(3) . . . . ?
N4 C24 C25 C26 -2.7(3) . . . . ?
N4 C24 C38 C39 145.96(19) . . . . ?
N4 C24 C38 C46 -41.6(3) . . . . ?
N4 C28 C29 C30 149.25(19) . . . . ?
N4 C28 C29 C37 -38.2(3) . . . . ?
C1 N1 C5 C4 2.6(3) . . . . ?
C1 N1 C5 C6 -179.96(18) . . . . ?
C1 C2 C3 C4 3.5(3) . . . . ?
C1 C15 C16 C17 171.48(19) . . . . ?
C1 C15 C23 N2 16.7(3) . . . . ?
C1 C15 C23 C19 -165.48(18) . . . . ?
C2 C1 C15 C16 -30.8(3) . . . . ?
C2 C1 C15 C23 143.8(2) . . . . ?
C2 C3 C4 C5 0.7(3) . . . . ?
C3 C4 C5 N1 -3.9(3) . . . . ?
C3 C4 C5 C6 178.55(19) . . . . ?
C4 C5 C6 C7 -31.9(3) . . . . ?
C4 C5 C6 C14 138.0(2) . . . . ?
C5 N1 C1 C2 1.7(3) . . . . ?
C5 N1 C1 C15 -177.98(17) . . . . ?
C5 C6 C7 C8 167.2(2) . . . . ?
C5 C6 C14 N6 17.1(3) . . . . ?
C5 C6 C14 C10 -162.37(18) . . . . ?
C6 C7 C8 C9 -2.4(3) . . . . ?
C7 C6 C14 N6 -172.98(18) . . . . ?
C7 C6 C14 C10 7.6(3) . . . . ?
C7 C8 C9 C10 3.6(3) . . . . ?
C8 C9 C10 C11 -178.6(2) . . . . ?
C8 C9 C10 C14 0.7(3) . . . . ?
C9 C10 C11 C12 179.1(2) . . . . ?
C9 C10 C14 N6 174.12(18) . . . . ?
C9 C10 C14 C6 -6.4(3) . . . . ?
C10 C11 C12 C13 4.6(3) . . . . ?
C11 C10 C14 N6 -6.6(3) . . . . ?
C11 C10 C14 C6 172.87(18) . . . . ?
C11 C12 C13 N6 -2.7(3) . . . . ?
C13 N6 C14 C6 -170.87(18) . . . . ?
C13 N6 C14 C10 8.6(3) . . . . ?
C14 N6 C13 C12 -4.0(3) . . . . ?
C14 C6 C7 C8 -3.3(3) . . . . ?
C14 C10 C11 C12 -0.2(3) . . . . ?
C15 C1 C2 C3 174.87(19) . . . . ?
C15 C16 C17 C18 -3.7(3) . . . . ?
C16 C15 C23 N2 -168.79(18) . . . . ?
C16 C15 C23 C19 9.1(3) . . . . ?
C16 C17 C18 C19 5.0(3) . . . . ?
C17 C18 C19 C20 179.0(2) . . . . ?
C17 C18 C19 C23 0.8(3) . . . . ?
C18 C19 C20 C21 -177.6(2) . . . . ?
C18 C19 C23 N2 169.94(18) . . . . ?
C18 C19 C23 C15 -7.9(3) . . . . ?
C19 C20 C21 C22 5.3(3) . . . . ?
C20 C19 C23 N2 -8.4(3) . . . . ?
C20 C19 C23 C15 173.77(18) . . . . ?
C20 C21 C22 N2 -4.3(3) . . . . ?
C22 N2 C23 C15 -172.53(17) . . . . ?
C22 N2 C23 C19 9.6(3) . . . . ?
C23 N2 C22 C21 -3.3(3) . . . . ?
C23 C15 C16 C17 -3.5(3) . . . . ?
C23 C19 C20 C21 0.7(3) . . . . ?
C24 N4 C28 C27 1.1(3) . . . . ?
C24 N4 C28 C29 -179.98(18) . . . . ?
C24 C25 C26 C27 0.8(3) . . . . ?
C24 C38 C39 C40 169.62(19) . . . . ?
C24 C38 C46 N5 17.3(3) . . . . ?
C24 C38 C46 C42 -163.52(18) . . . . ?
C25 C24 C38 C39 -35.4(3) . . . . ?
C25 C24 C38 C46 137.1(2) . . . . ?
C25 C26 C27 C28 1.9(3) . . . . ?
C26 C27 C28 N4 -2.9(3) . . . . ?
C26 C27 C28 C29 178.1(2) . . . . ?
C27 C28 C29 C30 -31.8(3) . . . . ?
C27 C28 C29 C37 140.7(2) . . . . ?
C28 N4 C24 C25 1.7(3) . . . . ?
C28 N4 C24 C38 -179.75(17) . . . . ?
C28 C29 C30 C31 167.83(19) . . . . ?
C28 C29 C37 N3 20.1(3) . . . . ?
C28 C29 C37 C33 -161.25(19) . . . . ?
C29 C30 C31 C32 -3.5(3) . . . . ?
C30 C29 C37 N3 -167.31(18) . . . . ?
C30 C29 C37 C33 11.4(3) . . . . ?
C30 C31 C32 C33 6.1(3) . . . . ?
C31 C32 C33 C34 179.9(2) . . . . ?
C31 C32 C33 C37 0.2(3) . . . . ?
C32 C33 C34 C35 -178.1(2) . . . . ?
C32 C33 C37 N3 169.60(19) . . . . ?
C32 C33 C37 C29 -9.1(3) . . . . ?
C33 C34 C35 C36 5.8(3) . . . . ?
C34 C33 C37 N3 -10.1(3) . . . . ?
C34 C33 C37 C29 171.22(18) . . . . ?
C34 C35 C36 N3 -5.4(3) . . . . ?
C36 N3 C37 C29 -170.51(18) . . . . ?
C36 N3 C37 C33 10.8(3) . . . . ?
C37 N3 C36 C35 -3.0(3) . . . . ?
C37 C29 C30 C31 -5.2(3) . . . . ?
C37 C33 C34 C35 1.6(3) . . . . ?
C38 C24 C25 C26 178.67(19) . . . . ?
C38 C39 C40 C41 -3.8(3) . . . . ?
C39 C38 C46 N5 -170.22(18) . . . . ?
C39 C38 C46 C42 9.0(3) . . . . ?
C39 C40 C41 C42 5.0(3) . . . . ?
C40 C41 C42 C43 179.9(2) . . . . ?
C40 C41 C42 C46 0.8(3) . . . . ?
C41 C42 C43 C44 -177.9(2) . . . . ?
C41 C42 C46 N5 171.30(19) . . . . ?
C41 C42 C46 C38 -7.9(3) . . . . ?
C42 C43 C44 C45 3.9(3) . . . . ?
C43 C42 C46 N5 -7.9(3) . . . . ?
C43 C42 C46 C38 172.99(19) . . . . ?
C43 C44 C45 N5 -2.8(3) . . . . ?
C45 N5 C46 C38 -171.89(18) . . . . ?
C45 N5 C46 C42 9.0(3) . . . . ?
C46 N5 C45 C44 -3.6(3) . . . . ?
C46 C38 C39 C40 -3.3(3) . . . . ?
C46 C42 C43 C44 1.3(3) . . . . ?

_olex2_exptl_crystal_mounting_method 'On a loop fiber'
_olex2_submission_original_sample_id NiBQP
_olex2_submission_special_instructions 'No special instructions were received'
