# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_LNiClPy2
_database_code_depnum_ccdc_archive 'CCDC 1953729'
loop_
_audit_author_name
_audit_author_address
'Shao-Liang Zheng'
;Harvard Univerisity
United States of America
;
_audit_update_record             
;
2019-09-16 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H44 Cl F5 N4 Ni'
_chemical_formula_weight         830.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   19.2423(8)
_cell_length_b                   10.9261(5)
_cell_length_c                   21.5899(10)
_cell_angle_alpha                90
_cell_angle_beta                 106.046(2)
_cell_angle_gamma                90
_cell_volume                     4362.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9954
_cell_measurement_theta_min      4.27
_cell_measurement_theta_max      66.76

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.264
_exptl_crystal_F_000             1728
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    1.674
_shelx_estimated_absorpt_T_min   0.670
_shelx_estimated_absorpt_T_max   0.837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5601
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   SADBAS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I/mS microfocus tube'
_diffrn_measurement_device_type  
;
Bruker D8 goniometer with CMOS area detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57252
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0843
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.389
_diffrn_reflns_theta_max         66.813
_diffrn_reflns_theta_full        66.813
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7681
_reflns_number_gt                6417
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. All non H-atoms were located in difference-Fourier maps, and then refined anisotropically. The disorder solvent could not be located in the Fourier map and have been squeezed out by using solvent mask from Olex2.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0741P)²+1.3876P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7681
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1273
_refine_ls_wR_factor_gt          0.1209
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.20743(2) 0.39078(3) 0.68783(2) 0.02164(12) Uani 1 1 d . . . . .
Cl1 Cl 0.08222(3) 0.38187(4) 0.66082(2) 0.02546(13) Uani 1 1 d . . . . .
N2 N 0.28339(9) 0.28008(15) 0.74510(8) 0.0203(3) Uani 1 1 d . . . . .
N1 N 0.27662(9) 0.51083(15) 0.66333(8) 0.0217(4) Uani 1 1 d . . . . .
F5 F 0.46140(9) 0.27295(18) 0.64808(9) 0.0636(5) Uani 1 1 d . . . . .
F3 F 0.68945(8) 0.38434(17) 0.78029(10) 0.0725(6) Uani 1 1 d . . . . .
N4 N 0.20795(9) 0.27786(15) 0.60347(8) 0.0244(4) Uani 1 1 d . . . . .
N3 N 0.20979(9) 0.50393(15) 0.77232(8) 0.0240(4) Uani 1 1 d . . . . .
F1 F 0.48022(9) 0.51918(19) 0.82917(10) 0.0767(6) Uani 1 1 d . . . . .
F4 F 0.60696(11) 0.2662(2) 0.67505(11) 0.0892(7) Uani 1 1 d . . . . .
F2 F 0.62603(10) 0.5102(2) 0.85657(13) 0.0958(8) Uani 1 1 d . . . . .
C6 C 0.35704(11) 0.30079(18) 0.75204(10) 0.0228(4) Uani 1 1 d . . . . .
C21 C 0.19355(11) 0.66714(17) 0.59328(9) 0.0206(4) Uani 1 1 d . . . . .
C5 C 0.26644(11) 0.61257(17) 0.62668(10) 0.0228(4) Uani 1 1 d . . . . .
C2 C 0.35138(11) 0.49162(18) 0.68456(10) 0.0235(4) Uani 1 1 d . . . . .
C25 C 0.12944(12) 0.83652(19) 0.51867(10) 0.0267(5) Uani 1 1 d . . . . .
H25 H 0.1371 0.9095 0.4933 0.032 Uiso 1 1 calc R U . . .
C1 C 0.38578(11) 0.39649(18) 0.72398(10) 0.0245(4) Uani 1 1 d . . . . .
C9 C 0.27939(11) 0.18128(18) 0.78125(10) 0.0215(4) Uani 1 1 d . . . . .
C29 C 0.07266(11) 0.63013(18) 0.51174(10) 0.0238(4) Uani 1 1 d . . . . .
H29 H 0.0426 0.5681 0.4821 0.029 Uiso 1 1 calc R U . . .
C7 C 0.39834(11) 0.21072(19) 0.79409(11) 0.0276(5) Uani 1 1 d . . . . .
H7 H 0.4495 0.2034 0.8070 0.033 Uiso 1 1 calc R U . . .
C24 C 0.20299(11) 0.78080(19) 0.55391(10) 0.0262(5) Uani 1 1 d . . . . .
H24A H 0.2325 0.8427 0.5832 0.031 Uiso 1 1 calc R U . . .
H24B H 0.2290 0.7573 0.5221 0.031 Uiso 1 1 calc R U . . .
C23 C 0.14631(11) 0.57421(18) 0.54595(10) 0.0230(4) Uani 1 1 d . . . . .
H23A H 0.1714 0.5495 0.5136 0.028 Uiso 1 1 calc R U . . .
H23B H 0.1392 0.5001 0.5698 0.028 Uiso 1 1 calc R U . . .
C30 C 0.08342(12) 0.74174(19) 0.47297(10) 0.0265(5) Uani 1 1 d . . . . .
H30A H 0.0359 0.7776 0.4504 0.032 Uiso 1 1 calc R U . . .
H30B H 0.1079 0.7172 0.4402 0.032 Uiso 1 1 calc R U . . .
C31 C 0.21072(11) 0.12642(18) 0.79004(10) 0.0231(4) Uani 1 1 d . . . . .
C34 C 0.17044(11) 0.22218(19) 0.81981(11) 0.0262(5) Uani 1 1 d . . . . .
H34A H 0.2025 0.2510 0.8614 0.031 Uiso 1 1 calc R U . . .
H34B H 0.1575 0.2935 0.7906 0.031 Uiso 1 1 calc R U . . .
C27 C 0.07952(11) 0.76450(18) 0.60755(10) 0.0246(4) Uani 1 1 d . . . . .
H27 H 0.0540 0.7900 0.6400 0.030 Uiso 1 1 calc R U . . .
C26 C 0.09042(12) 0.87609(18) 0.56841(11) 0.0277(5) Uani 1 1 d . . . . .
H26A H 0.1195 0.9386 0.5975 0.033 Uiso 1 1 calc R U . . .
H26B H 0.0430 0.9125 0.5462 0.033 Uiso 1 1 calc R U . . .
C8 C 0.35017(11) 0.1366(2) 0.81235(11) 0.0276(5) Uani 1 1 d . . . . .
H8 H 0.3617 0.0682 0.8405 0.033 Uiso 1 1 calc R U . . .
C22 C 0.15310(11) 0.70813(18) 0.64235(10) 0.0232(4) Uani 1 1 d . . . . .
H22A H 0.1457 0.6368 0.6681 0.028 Uiso 1 1 calc R U . . .
H22B H 0.1826 0.7691 0.6722 0.028 Uiso 1 1 calc R U . . .
C4 C 0.33410(12) 0.6604(2) 0.62355(11) 0.0294(5) Uani 1 1 d . . . . .
H4 H 0.3412 0.7316 0.6008 0.035 Uiso 1 1 calc R U . . .
C11 C 0.46673(12) 0.39512(19) 0.73845(12) 0.0287(5) Uani 1 1 d . . . . .
C3 C 0.38678(12) 0.5858(2) 0.65908(11) 0.0298(5) Uani 1 1 d . . . . .
H3 H 0.4374 0.5948 0.6656 0.036 Uiso 1 1 calc R U . . .
C28 C 0.03427(11) 0.66816(18) 0.56238(10) 0.0247(4) Uani 1 1 d . . . . .
H28A H -0.0140 0.7022 0.5407 0.030 Uiso 1 1 calc R U . . .
H28B H 0.0275 0.5957 0.5876 0.030 Uiso 1 1 calc R U . . .
C35 C 0.10153(12) 0.1660(2) 0.83068(12) 0.0319(5) Uani 1 1 d . . . . .
H35 H 0.0760 0.2295 0.8496 0.038 Uiso 1 1 calc R U . . .
C32 C 0.22882(12) 0.0161(2) 0.83689(11) 0.0298(5) Uani 1 1 d . . . . .
H32A H 0.2544 -0.0473 0.8189 0.036 Uiso 1 1 calc R U . . .
H32B H 0.2612 0.0431 0.8787 0.036 Uiso 1 1 calc R U . . .
C41 C 0.15113(12) 0.5361(2) 0.78985(11) 0.0294(5) Uani 1 1 d . . . . .
H41 H 0.1051 0.5122 0.7632 0.035 Uiso 1 1 calc R U . . .
C37 C 0.15980(13) -0.0383(2) 0.84745(12) 0.0351(5) Uani 1 1 d . . . . .
H37 H 0.1729 -0.1093 0.8777 0.042 Uiso 1 1 calc R U . . .
C45 C 0.27402(13) 0.5393(2) 0.81022(11) 0.0333(5) Uani 1 1 d . . . . .
H45 H 0.3164 0.5184 0.7981 0.040 Uiso 1 1 calc R U . . .
C46 C 0.14860(12) 0.23524(19) 0.56099(11) 0.0309(5) Uani 1 1 d . . . . .
H46 H 0.1029 0.2516 0.5681 0.037 Uiso 1 1 calc R U . . .
C42 C 0.15414(14) 0.6027(2) 0.84510(12) 0.0363(6) Uani 1 1 d . . . . .
H42 H 0.1110 0.6244 0.8558 0.044 Uiso 1 1 calc R U . . .
C33 C 0.16004(12) 0.0808(2) 0.72597(11) 0.0282(5) Uani 1 1 d . . . . .
H33A H 0.1851 0.0178 0.7071 0.034 Uiso 1 1 calc R U . . .
H33B H 0.1473 0.1497 0.6952 0.034 Uiso 1 1 calc R U . . .
C36 C 0.12109(14) 0.0583(2) 0.87704(12) 0.0365(5) Uani 1 1 d . . . . .
H36A H 0.0768 0.0231 0.8846 0.044 Uiso 1 1 calc R U . . .
H36B H 0.1531 0.0861 0.9189 0.044 Uiso 1 1 calc R U . . .
C39 C 0.09063(13) 0.0260(2) 0.73694(12) 0.0345(5) Uani 1 1 d . . . . .
H39 H 0.0580 -0.0022 0.6948 0.041 Uiso 1 1 calc R U . . .
C43 C 0.22023(14) 0.6366(2) 0.88409(11) 0.0366(6) Uani 1 1 d . . . . .
H43 H 0.2238 0.6811 0.9227 0.044 Uiso 1 1 calc R U . . .
C44 C 0.28135(14) 0.6054(2) 0.86659(12) 0.0381(6) Uani 1 1 d . . . . .
H44 H 0.3278 0.6287 0.8926 0.046 Uiso 1 1 calc R U . . .
C48 C 0.21591(13) 0.1444(2) 0.49552(11) 0.0332(5) Uani 1 1 d . . . . .
H48 H 0.2183 0.0991 0.4586 0.040 Uiso 1 1 calc R U . . .
C16 C 0.50131(13) 0.3322(2) 0.69998(13) 0.0391(6) Uani 1 1 d . . . . .
C38 C 0.11010(13) -0.0827(2) 0.78330(13) 0.0377(6) Uani 1 1 d . . . . .
H38A H 0.0656 -0.1186 0.7902 0.045 Uiso 1 1 calc R U . . .
H38B H 0.1348 -0.1465 0.7647 0.045 Uiso 1 1 calc R U . . .
C40 C 0.05176(12) 0.1238(2) 0.76629(13) 0.0353(6) Uani 1 1 d . . . . .
H40A H 0.0387 0.1944 0.7366 0.042 Uiso 1 1 calc R U . . .
H40B H 0.0067 0.0894 0.7728 0.042 Uiso 1 1 calc R U . . .
C47 C 0.15052(13) 0.1687(2) 0.50734(12) 0.0369(6) Uani 1 1 d . . . . .
H47 H 0.1069 0.1396 0.4786 0.044 Uiso 1 1 calc R U . . .
C12 C 0.51084(13) 0.4556(2) 0.79108(14) 0.0424(6) Uani 1 1 d . . . . .
C14 C 0.61733(13) 0.3879(3) 0.76658(16) 0.0499(8) Uani 1 1 d . . . . .
C50 C 0.27057(14) 0.2533(3) 0.59179(13) 0.0419(6) Uani 1 1 d . . . . .
H50 H 0.3135 0.2824 0.6215 0.050 Uiso 1 1 calc R U . . .
C49 C 0.27695(15) 0.1872(3) 0.53838(13) 0.0443(6) Uani 1 1 d . . . . .
H49 H 0.3231 0.1722 0.5320 0.053 Uiso 1 1 calc R U . . .
C13 C 0.58501(14) 0.4522(3) 0.80538(16) 0.0514(7) Uani 1 1 d . . . . .
C15 C 0.57542(14) 0.3277(3) 0.71378(16) 0.0497(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N2 2.0320(17) . ?
Ni1 N1 2.0401(16) . ?
Ni1 N3 2.1936(17) . ?
Ni1 N4 2.2022(17) . ?
Ni1 Cl1 2.3190(6) . ?
N2 C9 1.347(3) . ?
N2 C6 1.402(3) . ?
N1 C5 1.347(3) . ?
N1 C2 1.400(3) . ?
F5 C16 1.337(3) . ?
F3 C14 1.337(3) . ?
N4 C50 1.325(3) . ?
N4 C46 1.335(3) . ?
N3 C41 1.333(3) . ?
N3 C45 1.337(3) . ?
F1 C12 1.332(3) . ?
F4 C15 1.342(3) . ?
F2 C13 1.328(3) . ?
C6 C1 1.397(3) . ?
C6 C7 1.423(3) . ?
C21 C5 1.511(3) . ?
C21 C24 1.544(3) . ?
C21 C22 1.544(3) . ?
C21 C23 1.545(3) . ?
C5 C4 1.422(3) . ?
C2 C1 1.390(3) . ?
C2 C3 1.426(3) . ?
C25 C30 1.532(3) . ?
C25 C26 1.533(3) . ?
C25 C24 1.535(3) . ?
C25 H25 1.0000 . ?
C1 C11 1.502(3) . ?
C9 C8 1.428(3) . ?
C9 C31 1.510(3) . ?
C29 C30 1.525(3) . ?
C29 C23 1.533(3) . ?
C29 C28 1.536(3) . ?
C29 H29 1.0000 . ?
C7 C8 1.368(3) . ?
C7 H7 0.9500 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C33 1.539(3) . ?
C31 C34 1.544(3) . ?
C31 C32 1.550(3) . ?
C34 C35 1.537(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C27 C26 1.531(3) . ?
C27 C28 1.532(3) . ?
C27 C22 1.536(3) . ?
C27 H27 1.0000 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C8 H8 0.9500 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C4 C3 1.361(3) . ?
C4 H4 0.9500 . ?
C11 C16 1.383(3) . ?
C11 C12 1.384(3) . ?
C3 H3 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C35 C36 1.523(3) . ?
C35 C40 1.525(4) . ?
C35 H35 1.0000 . ?
C32 C37 1.528(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C41 C42 1.385(3) . ?
C41 H41 0.9500 . ?
C37 C38 1.528(4) . ?
C37 C36 1.530(3) . ?
C37 H37 1.0000 . ?
C45 C44 1.388(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.377(3) . ?
C46 H46 0.9500 . ?
C42 C43 1.368(4) . ?
C42 H42 0.9500 . ?
C33 C39 1.540(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C39 C38 1.531(3) . ?
C39 C40 1.538(3) . ?
C39 H39 1.0000 . ?
C43 C44 1.374(3) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C48 C49 1.362(4) . ?
C48 C47 1.377(3) . ?
C48 H48 0.9500 . ?
C16 C15 1.375(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C47 H47 0.9500 . ?
C12 C13 1.375(4) . ?
C14 C13 1.367(4) . ?
C14 C15 1.369(5) . ?
C50 C49 1.395(3) . ?
C50 H50 0.9500 . ?
C49 H49 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N1 97.43(7) . . ?
N2 Ni1 N3 89.05(6) . . ?
N1 Ni1 N3 89.33(6) . . ?
N2 Ni1 N4 90.16(6) . . ?
N1 Ni1 N4 89.62(6) . . ?
N3 Ni1 N4 178.59(7) . . ?
N2 Ni1 Cl1 130.59(5) . . ?
N1 Ni1 Cl1 131.98(5) . . ?
N3 Ni1 Cl1 90.81(5) . . ?
N4 Ni1 Cl1 90.60(5) . . ?
C9 N2 C6 106.59(16) . . ?
C9 N2 Ni1 133.09(13) . . ?
C6 N2 Ni1 120.32(13) . . ?
C5 N1 C2 106.59(16) . . ?
C5 N1 Ni1 133.12(14) . . ?
C2 N1 Ni1 120.26(13) . . ?
C50 N4 C46 116.66(19) . . ?
C50 N4 Ni1 118.89(15) . . ?
C46 N4 Ni1 124.39(15) . . ?
C41 N3 C45 117.52(19) . . ?
C41 N3 Ni1 124.06(15) . . ?
C45 N3 Ni1 118.37(14) . . ?
C1 C6 N2 125.76(19) . . ?
C1 C6 C7 125.17(19) . . ?
N2 C6 C7 109.05(17) . . ?
C5 C21 C24 110.20(16) . . ?
C5 C21 C22 111.37(16) . . ?
C24 C21 C22 107.62(16) . . ?
C5 C21 C23 110.79(16) . . ?
C24 C21 C23 107.56(16) . . ?
C22 C21 C23 109.17(16) . . ?
N1 C5 C4 110.19(19) . . ?
N1 C5 C21 124.82(18) . . ?
C4 C5 C21 124.98(18) . . ?
C1 C2 N1 125.81(18) . . ?
C1 C2 C3 125.36(19) . . ?
N1 C2 C3 108.83(18) . . ?
C30 C25 C26 109.52(17) . . ?
C30 C25 C24 109.92(17) . . ?
C26 C25 C24 109.13(17) . . ?
C30 C25 H25 109.4 . . ?
C26 C25 H25 109.4 . . ?
C24 C25 H25 109.4 . . ?
C2 C1 C6 130.29(19) . . ?
C2 C1 C11 115.21(18) . . ?
C6 C1 C11 114.49(18) . . ?
N2 C9 C8 110.28(18) . . ?
N2 C9 C31 125.68(18) . . ?
C8 C9 C31 124.02(19) . . ?
C30 C29 C23 109.61(17) . . ?
C30 C29 C28 109.83(16) . . ?
C23 C29 C28 109.11(16) . . ?
C30 C29 H29 109.4 . . ?
C23 C29 H29 109.4 . . ?
C28 C29 H29 109.4 . . ?
C8 C7 C6 106.83(19) . . ?
C8 C7 H7 126.6 . . ?
C6 C7 H7 126.6 . . ?
C25 C24 C21 111.05(16) . . ?
C25 C24 H24A 109.4 . . ?
C21 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C21 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C29 C23 C21 110.69(16) . . ?
C29 C23 H23A 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C29 C23 H23B 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 108.1 . . ?
C29 C30 C25 109.20(17) . . ?
C29 C30 H30A 109.8 . . ?
C25 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
C25 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?
C9 C31 C33 112.01(17) . . ?
C9 C31 C34 109.92(16) . . ?
C33 C31 C34 109.12(17) . . ?
C9 C31 C32 110.13(17) . . ?
C33 C31 C32 107.86(17) . . ?
C34 C31 C32 107.67(17) . . ?
C35 C34 C31 110.27(17) . . ?
C35 C34 H34A 109.6 . . ?
C31 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C31 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C26 C27 C28 109.65(17) . . ?
C26 C27 C22 109.94(17) . . ?
C28 C27 C22 108.70(16) . . ?
C26 C27 H27 109.5 . . ?
C28 C27 H27 109.5 . . ?
C22 C27 H27 109.5 . . ?
C27 C26 C25 109.30(16) . . ?
C27 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
C7 C8 C9 107.25(19) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
C27 C22 C21 110.60(16) . . ?
C27 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C27 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C3 C4 C5 107.58(19) . . ?
C3 C4 H4 126.2 . . ?
C5 C4 H4 126.2 . . ?
C16 C11 C12 116.3(2) . . ?
C16 C11 C1 121.6(2) . . ?
C12 C11 C1 122.1(2) . . ?
C4 C3 C2 106.81(19) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
C27 C28 C29 109.77(16) . . ?
C27 C28 H28A 109.7 . . ?
C29 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C29 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C36 C35 C40 110.2(2) . . ?
C36 C35 C34 110.00(19) . . ?
C40 C35 C34 109.42(18) . . ?
C36 C35 H35 109.1 . . ?
C40 C35 H35 109.1 . . ?
C34 C35 H35 109.1 . . ?
C37 C32 C31 110.60(18) . . ?
C37 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C37 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
N3 C41 C42 123.1(2) . . ?
N3 C41 H41 118.5 . . ?
C42 C41 H41 118.5 . . ?
C38 C37 C32 109.88(19) . . ?
C38 C37 C36 110.0(2) . . ?
C32 C37 C36 109.73(19) . . ?
C38 C37 H37 109.1 . . ?
C32 C37 H37 109.1 . . ?
C36 C37 H37 109.1 . . ?
N3 C45 C44 122.7(2) . . ?
N3 C45 H45 118.7 . . ?
C44 C45 H45 118.7 . . ?
N4 C46 C47 123.0(2) . . ?
N4 C46 H46 118.5 . . ?
C47 C46 H46 118.5 . . ?
C43 C42 C41 118.9(2) . . ?
C43 C42 H42 120.6 . . ?
C41 C42 H42 120.6 . . ?
C31 C33 C39 110.41(18) . . ?
C31 C33 H33A 109.6 . . ?
C39 C33 H33A 109.6 . . ?
C31 C33 H33B 109.6 . . ?
C39 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C35 C36 C37 108.59(19) . . ?
C35 C36 H36A 110.0 . . ?
C37 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
C37 C36 H36B 110.0 . . ?
H36A C36 H36B 108.4 . . ?
C38 C39 C40 109.2(2) . . ?
C38 C39 C33 109.6(2) . . ?
C40 C39 C33 109.55(18) . . ?
C38 C39 H39 109.5 . . ?
C40 C39 H39 109.5 . . ?
C33 C39 H39 109.5 . . ?
C42 C43 C44 119.0(2) . . ?
C42 C43 H43 120.5 . . ?
C44 C43 H43 120.5 . . ?
C43 C44 C45 118.9(2) . . ?
C43 C44 H44 120.6 . . ?
C45 C44 H44 120.6 . . ?
C49 C48 C47 117.9(2) . . ?
C49 C48 H48 121.0 . . ?
C47 C48 H48 121.0 . . ?
F5 C16 C15 119.0(2) . . ?
F5 C16 C11 118.9(2) . . ?
C15 C16 C11 122.0(3) . . ?
C37 C38 C39 108.97(19) . . ?
C37 C38 H38A 109.9 . . ?
C39 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
C39 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C35 C40 C39 109.34(19) . . ?
C35 C40 H40A 109.8 . . ?
C39 C40 H40A 109.8 . . ?
C35 C40 H40B 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
C46 C47 C48 119.8(2) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
F1 C12 C13 119.0(2) . . ?
F1 C12 C11 118.7(2) . . ?
C13 C12 C11 122.3(3) . . ?
F3 C14 C13 120.0(3) . . ?
F3 C14 C15 120.5(3) . . ?
C13 C14 C15 119.6(2) . . ?
N4 C50 C49 123.7(2) . . ?
N4 C50 H50 118.2 . . ?
C49 C50 H50 118.2 . . ?
C48 C49 C50 118.9(2) . . ?
C48 C49 H49 120.5 . . ?
C50 C49 H49 120.5 . . ?
F2 C13 C14 119.2(3) . . ?
F2 C13 C12 121.0(3) . . ?
C14 C13 C12 119.8(3) . . ?
F4 C15 C14 119.7(2) . . ?
F4 C15 C16 120.2(3) . . ?
C14 C15 C16 120.0(3) . . ?

_refine_diff_density_max         0.508
_refine_diff_density_min         -0.657
_refine_diff_density_rms         0.058


####################################################################### 
# 
# 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_LNiNHAd
_database_code_depnum_ccdc_archive 'CCDC 1953733'
loop_
_audit_author_name
_audit_author_address
'Shao-Liang Zheng'
;Harvard Univerisity
United States of America
;
_audit_update_record             
;
2019-09-16 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H50 F5 N3 Ni'
_chemical_formula_weight         786.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.0799(4)
_cell_length_b                   14.6404(5)
_cell_length_c                   24.1769(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.408(2)
_cell_angle_gamma                90
_cell_volume                     4274.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4358
_cell_measurement_theta_min      3.6575
_cell_measurement_theta_max      66.6225

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_F_000             1656
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    1.109
_shelx_estimated_absorpt_T_min   0.843
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6506
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   SADBAS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I/mS microfocus tube'
_diffrn_measurement_device_type  
;
Bruker D8 goniometer with CMOS area detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44262
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_av_R_equivalents  0.0721
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.529
_diffrn_reflns_theta_max         66.671
_diffrn_reflns_theta_full        66.671
_diffrn_measured_fraction_theta_max 0.949
_diffrn_measured_fraction_theta_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.949
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.949
_diffrn_reflns_point_group_measured_fraction_full 0.949
_reflns_number_total             7193
_reflns_number_gt                5315
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. All non H-atoms were located in difference-Fourier maps, and then refined anisotropically. The disorder solvent could not be located in the Fourier map and have been squeezed out by using solvent mask from Olex2.  
;

# start Validation Reply Form
_vrf_PLAT029_LNiNHAd             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.949 Why?
RESPONSE: The completeness is low due to geomertic limitation of Cu colletion.
;
# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+1.0531P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7193
_refine_ls_number_parameters     490
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0961
_refine_ls_wR_factor_gt          0.0890
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.49571(3) 0.51468(2) 0.74313(2) 0.02374(10) Uani 1 1 d . . . . .
F5 F 0.69755(10) 0.24599(9) 0.79991(5) 0.0334(3) Uani 1 1 d . . . . .
F1 F 0.93934(11) 0.49520(9) 0.82882(6) 0.0421(4) Uani 1 1 d . . . . .
F4 F 0.85787(12) 0.13049(10) 0.83435(6) 0.0458(4) Uani 1 1 d . . . . .
F2 F 1.10048(11) 0.37796(10) 0.86273(6) 0.0443(4) Uani 1 1 d . . . . .
F3 F 1.05968(11) 0.19587(11) 0.86553(6) 0.0497(4) Uani 1 1 d . . . . .
N1 N 0.64148(14) 0.51720(12) 0.71369(7) 0.0246(4) Uani 1 1 d . . . . .
N2 N 0.55070(14) 0.51401(12) 0.81810(7) 0.0246(4) Uani 1 1 d . . . . .
N3 N 0.36119(14) 0.49748(12) 0.71391(7) 0.0246(4) Uani 1 1 d . . . . .
C9 C 0.50392(17) 0.53880(14) 0.86604(9) 0.0247(5) Uani 1 1 d . . . . .
C5 C 0.68026(17) 0.54372(15) 0.66429(9) 0.0253(5) Uani 1 1 d . . . . .
C41 C 0.29922(17) 0.41439(15) 0.69968(9) 0.0243(5) Uani 1 1 d . . . . .
C1 C 0.72183(17) 0.43608(14) 0.79378(9) 0.0252(5) Uani 1 1 d . . . . .
C6 C 0.64339(18) 0.46137(15) 0.83208(9) 0.0267(5) Uani 1 1 d . . . . .
C31 C 0.40275(18) 0.59814(15) 0.86997(9) 0.0258(5) Uani 1 1 d . . . . .
C11 C 0.81296(17) 0.37446(15) 0.81393(9) 0.0263(5) Uani 1 1 d . . . . .
C21 C 0.61609(17) 0.60315(15) 0.62361(9) 0.0249(5) Uani 1 1 d . . . . .
C2 C 0.72543(17) 0.46491(15) 0.73904(9) 0.0260(5) Uani 1 1 d . . . . .
C16 C 0.79620(18) 0.28090(16) 0.81600(9) 0.0284(5) Uani 1 1 d . . . . .
C15 C 0.8772(2) 0.22092(16) 0.83335(10) 0.0331(5) Uani 1 1 d . . . . .
C43 C 0.36493(18) 0.33074(15) 0.71949(9) 0.0282(5) Uani 1 1 d . . . . .
H43A H 0.3775 0.3343 0.7601 0.034 Uiso 1 1 calc R U . . .
H43B H 0.4380 0.3301 0.7018 0.034 Uiso 1 1 calc R U . . .
C3 C 0.81596(17) 0.45864(15) 0.70310(9) 0.0283(5) Uani 1 1 d . . . . .
H3A H 0.8829 0.4259 0.7097 0.034 Uiso 1 1 calc R U . . .
C47 C 0.12237(18) 0.32582(16) 0.71307(9) 0.0304(5) Uani 1 1 d . . . . .
H47 H 0.0494 0.3262 0.7318 0.036 Uiso 1 1 calc R U . . .
C44 C 0.27867(19) 0.40766(17) 0.63684(9) 0.0309(5) Uani 1 1 d . . . . .
H44A H 0.2354 0.4612 0.6238 0.037 Uiso 1 1 calc R U . . .
H44B H 0.3504 0.4079 0.6179 0.037 Uiso 1 1 calc R U . . .
C22 C 0.56159(19) 0.68379(15) 0.65295(9) 0.0292(5) Uani 1 1 d . . . . .
H22A H 0.5109 0.6605 0.6812 0.035 Uiso 1 1 calc R U . . .
H22B H 0.6193 0.7211 0.6720 0.035 Uiso 1 1 calc R U . . .
C12 C 0.91698(18) 0.40542(16) 0.83031(9) 0.0307(5) Uani 1 1 d . . . . .
C27 C 0.4967(2) 0.74336(16) 0.61141(10) 0.0345(5) Uani 1 1 d . . . . .
H27 H 0.4612 0.7951 0.6313 0.041 Uiso 1 1 calc R U . . .
C8 C 0.56644(19) 0.50172(15) 0.91151(9) 0.0299(5) Uani 1 1 d . . . . .
H8 H 0.5516 0.5097 0.9496 0.036 Uiso 1 1 calc R U . . .
C45 C 0.21522(19) 0.31967(18) 0.62237(10) 0.0352(6) Uani 1 1 d . . . . .
H45 H 0.2031 0.3159 0.5814 0.042 Uiso 1 1 calc R U . . .
C35 C 0.3021(2) 0.73697(16) 0.83160(10) 0.0341(5) Uani 1 1 d . . . . .
H35 H 0.3049 0.7866 0.8033 0.041 Uiso 1 1 calc R U . . .
C49 C 0.30195(19) 0.24244(16) 0.70491(10) 0.0330(5) Uani 1 1 d . . . . .
H49 H 0.3462 0.1885 0.7178 0.040 Uiso 1 1 calc R U . . .
C7 C 0.65150(18) 0.45267(16) 0.89021(9) 0.0302(5) Uani 1 1 d . . . . .
H7 H 0.7059 0.4190 0.9106 0.036 Uiso 1 1 calc R U . . .
C50 C 0.2822(2) 0.23669(17) 0.64233(11) 0.0391(6) Uani 1 1 d . . . . .
H50A H 0.2413 0.1799 0.6330 0.047 Uiso 1 1 calc R U . . .
H50B H 0.3541 0.2350 0.6236 0.047 Uiso 1 1 calc R U . . .
C4 C 0.78862(18) 0.50873(16) 0.65715(9) 0.0291(5) Uani 1 1 d . . . . .
H4 H 0.8338 0.5184 0.6261 0.035 Uiso 1 1 calc R U . . .
C33 C 0.29605(18) 0.54150(16) 0.86030(10) 0.0322(5) Uani 1 1 d . . . . .
H33A H 0.2970 0.5130 0.8232 0.039 Uiso 1 1 calc R U . . .
H33B H 0.2928 0.4921 0.8882 0.039 Uiso 1 1 calc R U . . .
C42 C 0.18535(17) 0.41364(16) 0.72784(9) 0.0279(5) Uani 1 1 d . . . . .
H42A H 0.1964 0.4177 0.7685 0.033 Uiso 1 1 calc R U . . .
H42B H 0.1415 0.4673 0.7154 0.033 Uiso 1 1 calc R U . . .
C48 C 0.18998(19) 0.24284(16) 0.73315(10) 0.0340(5) Uani 1 1 d . . . . .
H48A H 0.2015 0.2459 0.7738 0.041 Uiso 1 1 calc R U . . .
H48B H 0.1492 0.1859 0.7241 0.041 Uiso 1 1 calc R U . . .
C23 C 0.52600(18) 0.54598(15) 0.59329(9) 0.0289(5) Uani 1 1 d . . . . .
H23A H 0.5609 0.4946 0.5736 0.035 Uiso 1 1 calc R U . . .
H23B H 0.4747 0.5202 0.6205 0.035 Uiso 1 1 calc R U . . .
C30 C 0.5401(2) 0.64420(17) 0.50883(9) 0.0348(5) Uani 1 1 d . . . . .
H30A H 0.5750 0.5933 0.4887 0.042 Uiso 1 1 calc R U . . .
H30B H 0.4983 0.6822 0.4816 0.042 Uiso 1 1 calc R U . . .
C24 C 0.69413(19) 0.64158(16) 0.57975(9) 0.0320(5) Uani 1 1 d . . . . .
H24A H 0.7297 0.5905 0.5601 0.038 Uiso 1 1 calc R U . . .
H24B H 0.7531 0.6784 0.5981 0.038 Uiso 1 1 calc R U . . .
C32 C 0.3981(2) 0.64143(16) 0.92774(9) 0.0341(5) Uani 1 1 d . . . . .
H32A H 0.3953 0.5926 0.9560 0.041 Uiso 1 1 calc R U . . .
H32B H 0.4659 0.6779 0.9349 0.041 Uiso 1 1 calc R U . . .
C14 C 0.97954(19) 0.25374(17) 0.84934(10) 0.0352(6) Uani 1 1 d . . . . .
C46 C 0.10251(18) 0.32005(17) 0.65078(10) 0.0341(5) Uani 1 1 d . . . . .
H46A H 0.0580 0.3730 0.6378 0.041 Uiso 1 1 calc R U . . .
H46B H 0.0612 0.2635 0.6413 0.041 Uiso 1 1 calc R U . . .
C34 C 0.40444(18) 0.67628(15) 0.82716(9) 0.0284(5) Uani 1 1 d . . . . .
H34A H 0.4719 0.7137 0.8334 0.034 Uiso 1 1 calc R U . . .
H34B H 0.4069 0.6501 0.7894 0.034 Uiso 1 1 calc R U . . .
C25 C 0.6288(2) 0.70160(16) 0.53782(10) 0.0340(5) Uani 1 1 d . . . . .
H25 H 0.6805 0.7263 0.5098 0.041 Uiso 1 1 calc R U . . .
C40 C 0.19830(19) 0.67860(18) 0.82106(10) 0.0378(6) Uani 1 1 d . . . . .
H40A H 0.1313 0.7173 0.8231 0.045 Uiso 1 1 calc R U . . .
H40B H 0.2002 0.6514 0.7836 0.045 Uiso 1 1 calc R U . . .
C13 C 0.99948(18) 0.34597(17) 0.84794(9) 0.0337(5) Uani 1 1 d . . . . .
C29 C 0.46109(19) 0.60599(16) 0.55170(9) 0.0321(5) Uani 1 1 d . . . . .
H29 H 0.4023 0.5686 0.5326 0.039 Uiso 1 1 calc R U . . .
C26 C 0.5751(2) 0.78091(17) 0.56847(10) 0.0373(6) Uani 1 1 d . . . . .
H26A H 0.6331 0.8186 0.5870 0.045 Uiso 1 1 calc R U . . .
H26B H 0.5336 0.8201 0.5418 0.045 Uiso 1 1 calc R U . . .
C36 C 0.3001(2) 0.77906(17) 0.88914(10) 0.0412(6) Uani 1 1 d . . . . .
H36A H 0.2343 0.8189 0.8923 0.049 Uiso 1 1 calc R U . . .
H36B H 0.3671 0.8169 0.8956 0.049 Uiso 1 1 calc R U . . .
C28 C 0.4073(2) 0.68523(18) 0.58252(10) 0.0371(6) Uani 1 1 d . . . . .
H28A H 0.3640 0.7234 0.5560 0.045 Uiso 1 1 calc R U . . .
H28B H 0.3561 0.6609 0.6103 0.045 Uiso 1 1 calc R U . . .
C37 C 0.2963(2) 0.70297(18) 0.93238(10) 0.0412(6) Uani 1 1 d . . . . .
H37 H 0.2951 0.7305 0.9702 0.049 Uiso 1 1 calc R U . . .
C39 C 0.1938(2) 0.60271(18) 0.86460(11) 0.0398(6) Uani 1 1 d . . . . .
H39 H 0.1253 0.5654 0.8583 0.048 Uiso 1 1 calc R U . . .
C38 C 0.1924(2) 0.6458(2) 0.92257(11) 0.0470(7) Uani 1 1 d . . . . .
H38A H 0.1260 0.6849 0.9258 0.056 Uiso 1 1 calc R U . . .
H38B H 0.1889 0.5972 0.9509 0.056 Uiso 1 1 calc R U . . .
H3 H 0.326(2) 0.548(2) 0.7039(11) 0.056 Uiso 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N3 1.7739(17) . ?
Ni1 N2 1.9149(17) . ?
Ni1 N1 1.9159(18) . ?
F5 C16 1.345(2) . ?
F1 C12 1.343(3) . ?
F4 C15 1.345(3) . ?
F2 C13 1.347(3) . ?
F3 C14 1.338(3) . ?
N1 C5 1.350(3) . ?
N1 C2 1.400(3) . ?
N2 C9 1.352(3) . ?
N2 C6 1.394(3) . ?
N3 C41 1.465(3) . ?
N3 H3 0.89(3) . ?
C9 C8 1.426(3) . ?
C9 C31 1.504(3) . ?
C5 C4 1.420(3) . ?
C5 C21 1.513(3) . ?
C41 C43 1.530(3) . ?
C41 C44 1.537(3) . ?
C41 C42 1.550(3) . ?
C1 C2 1.391(3) . ?
C1 C6 1.391(3) . ?
C1 C11 1.496(3) . ?
C6 C7 1.412(3) . ?
C31 C32 1.536(3) . ?
C31 C34 1.543(3) . ?
C31 C33 1.546(3) . ?
C11 C12 1.385(3) . ?
C11 C16 1.386(3) . ?
C21 C22 1.534(3) . ?
C21 C24 1.542(3) . ?
C21 C23 1.544(3) . ?
C2 C3 1.416(3) . ?
C16 C15 1.373(3) . ?
C15 C14 1.373(3) . ?
C43 C49 1.537(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C3 C4 1.365(3) . ?
C3 H3A 0.9500 . ?
C47 C46 1.521(3) . ?
C47 C42 1.532(3) . ?
C47 C48 1.536(3) . ?
C47 H47 1.0000 . ?
C44 C45 1.535(3) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C22 C27 1.531(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C12 C13 1.383(3) . ?
C27 C26 1.525(3) . ?
C27 C28 1.530(3) . ?
C27 H27 1.0000 . ?
C8 C7 1.365(3) . ?
C8 H8 0.9500 . ?
C45 C50 1.531(4) . ?
C45 C46 1.540(3) . ?
C45 H45 1.0000 . ?
C35 C36 1.522(3) . ?
C35 C34 1.529(3) . ?
C35 C40 1.533(3) . ?
C35 H35 1.0000 . ?
C49 C50 1.528(3) . ?
C49 C48 1.530(3) . ?
C49 H49 1.0000 . ?
C7 H7 0.9500 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C4 H4 0.9500 . ?
C33 C39 1.531(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C23 C29 1.536(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C30 C25 1.519(3) . ?
C30 C29 1.532(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C24 C25 1.544(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C32 C37 1.531(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C14 C13 1.372(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C25 C26 1.530(3) . ?
C25 H25 1.0000 . ?
C40 C39 1.532(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C29 C28 1.532(3) . ?
C29 H29 1.0000 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C36 C37 1.529(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C37 C38 1.522(4) . ?
C37 H37 1.0000 . ?
C39 C38 1.538(4) . ?
C39 H39 1.0000 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ni1 N2 132.02(8) . . ?
N3 Ni1 N1 134.11(8) . . ?
N2 Ni1 N1 92.93(7) . . ?
C5 N1 C2 106.33(17) . . ?
C5 N1 Ni1 132.54(14) . . ?
C2 N1 Ni1 119.30(14) . . ?
C9 N2 C6 106.90(17) . . ?
C9 N2 Ni1 131.88(14) . . ?
C6 N2 Ni1 119.36(14) . . ?
C41 N3 Ni1 132.01(14) . . ?
C41 N3 H3 112.7(19) . . ?
Ni1 N3 H3 115.1(19) . . ?
N2 C9 C8 109.53(19) . . ?
N2 C9 C31 124.51(18) . . ?
C8 C9 C31 125.9(2) . . ?
N1 C5 C4 110.16(18) . . ?
N1 C5 C21 123.85(19) . . ?
C4 C5 C21 126.0(2) . . ?
N3 C41 C43 109.45(16) . . ?
N3 C41 C44 110.77(17) . . ?
C43 C41 C44 109.16(18) . . ?
N3 C41 C42 110.90(17) . . ?
C43 C41 C42 108.43(18) . . ?
C44 C41 C42 108.07(17) . . ?
C2 C1 C6 126.2(2) . . ?
C2 C1 C11 116.94(19) . . ?
C6 C1 C11 116.84(19) . . ?
C1 C6 N2 122.81(19) . . ?
C1 C6 C7 127.3(2) . . ?
N2 C6 C7 109.08(19) . . ?
C9 C31 C32 110.11(17) . . ?
C9 C31 C34 111.21(18) . . ?
C32 C31 C34 107.78(18) . . ?
C9 C31 C33 110.88(18) . . ?
C32 C31 C33 108.04(19) . . ?
C34 C31 C33 108.72(17) . . ?
C12 C11 C16 116.5(2) . . ?
C12 C11 C1 123.5(2) . . ?
C16 C11 C1 120.06(19) . . ?
C5 C21 C22 111.16(18) . . ?
C5 C21 C24 110.17(18) . . ?
C22 C21 C24 108.28(18) . . ?
C5 C21 C23 109.94(17) . . ?
C22 C21 C23 109.35(17) . . ?
C24 C21 C23 107.88(17) . . ?
C1 C2 N1 122.92(19) . . ?
C1 C2 C3 127.4(2) . . ?
N1 C2 C3 109.19(19) . . ?
F5 C16 C15 117.7(2) . . ?
F5 C16 C11 119.63(19) . . ?
C15 C16 C11 122.7(2) . . ?
F4 C15 C16 120.8(2) . . ?
F4 C15 C14 119.7(2) . . ?
C16 C15 C14 119.5(2) . . ?
C41 C43 C49 110.58(17) . . ?
C41 C43 H43A 109.5 . . ?
C49 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
C49 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C4 C3 C2 106.8(2) . . ?
C4 C3 H3A 126.6 . . ?
C2 C3 H3A 126.6 . . ?
C46 C47 C42 110.04(19) . . ?
C46 C47 C48 109.80(19) . . ?
C42 C47 C48 109.45(18) . . ?
C46 C47 H47 109.2 . . ?
C42 C47 H47 109.2 . . ?
C48 C47 H47 109.2 . . ?
C45 C44 C41 110.29(18) . . ?
C45 C44 H44A 109.6 . . ?
C41 C44 H44A 109.6 . . ?
C45 C44 H44B 109.6 . . ?
C41 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C27 C22 C21 110.71(18) . . ?
C27 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C27 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
F1 C12 C13 118.7(2) . . ?
F1 C12 C11 119.6(2) . . ?
C13 C12 C11 121.6(2) . . ?
C26 C27 C28 109.4(2) . . ?
C26 C27 C22 109.6(2) . . ?
C28 C27 C22 109.07(19) . . ?
C26 C27 H27 109.6 . . ?
C28 C27 H27 109.6 . . ?
C22 C27 H27 109.6 . . ?
C7 C8 C9 107.4(2) . . ?
C7 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
C50 C45 C44 109.70(19) . . ?
C50 C45 C46 109.2(2) . . ?
C44 C45 C46 109.7(2) . . ?
C50 C45 H45 109.4 . . ?
C44 C45 H45 109.4 . . ?
C46 C45 H45 109.4 . . ?
C36 C35 C34 109.28(19) . . ?
C36 C35 C40 110.3(2) . . ?
C34 C35 C40 108.90(19) . . ?
C36 C35 H35 109.5 . . ?
C34 C35 H35 109.5 . . ?
C40 C35 H35 109.5 . . ?
C50 C49 C48 108.88(19) . . ?
C50 C49 C43 109.75(19) . . ?
C48 C49 C43 109.42(19) . . ?
C50 C49 H49 109.6 . . ?
C48 C49 H49 109.6 . . ?
C43 C49 H49 109.6 . . ?
C8 C7 C6 107.1(2) . . ?
C8 C7 H7 126.5 . . ?
C6 C7 H7 126.5 . . ?
C49 C50 C45 109.69(19) . . ?
C49 C50 H50A 109.7 . . ?
C45 C50 H50A 109.7 . . ?
C49 C50 H50B 109.7 . . ?
C45 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C3 C4 C5 107.5(2) . . ?
C3 C4 H4 126.3 . . ?
C5 C4 H4 126.3 . . ?
C39 C33 C31 110.29(19) . . ?
C39 C33 H33A 109.6 . . ?
C31 C33 H33A 109.6 . . ?
C39 C33 H33B 109.6 . . ?
C31 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C47 C42 C41 110.17(18) . . ?
C47 C42 H42A 109.6 . . ?
C41 C42 H42A 109.6 . . ?
C47 C42 H42B 109.6 . . ?
C41 C42 H42B 109.6 . . ?
H42A C42 H42B 108.1 . . ?
C49 C48 C47 109.33(19) . . ?
C49 C48 H48A 109.8 . . ?
C47 C48 H48A 109.8 . . ?
C49 C48 H48B 109.8 . . ?
C47 C48 H48B 109.8 . . ?
H48A C48 H48B 108.3 . . ?
C29 C23 C21 110.08(18) . . ?
C29 C23 H23A 109.6 . . ?
C21 C23 H23A 109.6 . . ?
C29 C23 H23B 109.6 . . ?
C21 C23 H23B 109.6 . . ?
H23A C23 H23B 108.2 . . ?
C25 C30 C29 109.50(18) . . ?
C25 C30 H30A 109.8 . . ?
C29 C30 H30A 109.8 . . ?
C25 C30 H30B 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
C21 C24 C25 110.34(19) . . ?
C21 C24 H24A 109.6 . . ?
C25 C24 H24A 109.6 . . ?
C21 C24 H24B 109.6 . . ?
C25 C24 H24B 109.6 . . ?
H24A C24 H24B 108.1 . . ?
C37 C32 C31 110.93(18) . . ?
C37 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C37 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.0 . . ?
F3 C14 C13 120.3(2) . . ?
F3 C14 C15 120.1(2) . . ?
C13 C14 C15 119.7(2) . . ?
C47 C46 C45 108.79(18) . . ?
C47 C46 H46A 109.9 . . ?
C45 C46 H46A 109.9 . . ?
C47 C46 H46B 109.9 . . ?
C45 C46 H46B 109.9 . . ?
H46A C46 H46B 108.3 . . ?
C35 C34 C31 111.08(19) . . ?
C35 C34 H34A 109.4 . . ?
C31 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C31 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C30 C25 C26 109.9(2) . . ?
C30 C25 C24 109.37(19) . . ?
C26 C25 C24 109.25(19) . . ?
C30 C25 H25 109.4 . . ?
C26 C25 H25 109.4 . . ?
C24 C25 H25 109.4 . . ?
C39 C40 C35 109.42(19) . . ?
C39 C40 H40A 109.8 . . ?
C35 C40 H40A 109.8 . . ?
C39 C40 H40B 109.8 . . ?
C35 C40 H40B 109.8 . . ?
H40A C40 H40B 108.2 . . ?
F2 C13 C14 119.6(2) . . ?
F2 C13 C12 120.3(2) . . ?
C14 C13 C12 120.1(2) . . ?
C30 C29 C28 109.3(2) . . ?
C30 C29 C23 109.60(19) . . ?
C28 C29 C23 109.30(18) . . ?
C30 C29 H29 109.5 . . ?
C28 C29 H29 109.5 . . ?
C23 C29 H29 109.5 . . ?
C27 C26 C25 109.5(2) . . ?
C27 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C35 C36 C37 109.4(2) . . ?
C35 C36 H36A 109.8 . . ?
C37 C36 H36A 109.8 . . ?
C35 C36 H36B 109.8 . . ?
C37 C36 H36B 109.8 . . ?
H36A C36 H36B 108.3 . . ?
C27 C28 C29 109.90(19) . . ?
C27 C28 H28A 109.7 . . ?
C29 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C29 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C38 C37 C36 109.4(2) . . ?
C38 C37 C32 109.0(2) . . ?
C36 C37 C32 109.9(2) . . ?
C38 C37 H37 109.5 . . ?
C36 C37 H37 109.5 . . ?
C32 C37 H37 109.5 . . ?
C33 C39 C40 109.6(2) . . ?
C33 C39 C38 109.2(2) . . ?
C40 C39 C38 109.3(2) . . ?
C33 C39 H39 109.6 . . ?
C40 C39 H39 109.6 . . ?
C38 C39 H39 109.6 . . ?
C37 C38 C39 109.9(2) . . ?
C37 C38 H38A 109.7 . . ?
C39 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
C39 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?

_refine_diff_density_max         0.227
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.044



#===END






####################################################################### 
# 
# 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_LNiNMes
_database_code_depnum_ccdc_archive 'CCDC 1953731'
loop_
_audit_author_name
_audit_author_address
'Shao-Liang Zheng'
;Harvard Univerisity
United States of America
;
_audit_update_record             
;
2019-09-16 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H45 F5 N3 Ni'
_chemical_formula_weight         769.54

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5949(7)
_cell_length_b                   11.8426(10)
_cell_length_c                   18.3253(14)
_cell_angle_alpha                92.953(3)
_cell_angle_beta                 104.293(2)
_cell_angle_gamma                100.626(2)
_cell_volume                     1972.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      2.306
_cell_measurement_theta_max      25.022

_exptl_crystal_description       plate
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             806
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.549
_shelx_estimated_absorpt_T_min   0.870
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6482
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   SADBAS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  
;
Bruker D8 goniometer with CMOS area detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29313
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.199
_diffrn_reflns_theta_max         25.055
_diffrn_reflns_theta_full        25.055
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6993
_reflns_number_gt                5464
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. All non H-atoms were located in difference-Fourier maps, and then refined anisotropically. The disorder solvent could not be located in the Fourier map and have been squeezed out by using solvent mask from Olex2. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0900P)²+0.7376P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6993
_refine_ls_number_parameters     481
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0517
_refine_ls_wR_factor_ref         0.1477
_refine_ls_wR_factor_gt          0.1334
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.50871(4) 0.44245(3) 0.26705(2) 0.01533(14) Uani 1 1 d . . . . .
F5 F 0.55661(18) 0.70803(16) 0.50161(10) 0.0262(4) Uani 1 1 d . . . . .
F3 F 0.3030(2) 1.00349(15) 0.52847(10) 0.0260(4) Uani 1 1 d . . . . .
F1 F 0.19586(19) 0.78419(15) 0.29445(10) 0.0266(4) Uani 1 1 d . . . . .
F4 F 0.50867(19) 0.88015(16) 0.58810(9) 0.0263(4) Uani 1 1 d . . . . .
F2 F 0.1446(2) 0.95319(16) 0.38291(10) 0.0293(5) Uani 1 1 d . . . . .
N1 N 0.5655(3) 0.6055(2) 0.26479(14) 0.0175(6) Uani 1 1 d . . . . .
N2 N 0.3237(2) 0.4495(2) 0.28586(13) 0.0135(5) Uani 1 1 d . . . . .
N3 N 0.6156(2) 0.3435(2) 0.28935(14) 0.0167(6) Uani 1 1 d . . . . .
C2 C 0.5254(3) 0.6817(3) 0.31323(16) 0.0163(6) Uani 1 1 d . . . . .
C1 C 0.4087(3) 0.6487(3) 0.34566(16) 0.0161(6) Uani 1 1 d . . . . .
C11 C 0.3781(3) 0.7402(2) 0.39516(16) 0.0160(6) Uani 1 1 d . . . . .
C5 C 0.6718(3) 0.6680(3) 0.23836(16) 0.0158(6) Uani 1 1 d . . . . .
C6 C 0.3128(3) 0.5420(3) 0.33343(16) 0.0160(6) Uani 1 1 d . . . . .
C9 C 0.2054(3) 0.3654(3) 0.28049(16) 0.0159(6) Uani 1 1 d . . . . .
C43 C 0.8609(3) 0.1636(3) 0.38481(17) 0.0184(7) Uani 1 1 d . . . . .
H43 H 0.8855 0.0909 0.3760 0.022 Uiso 1 1 calc R U . . .
C7 C 0.1850(3) 0.5097(3) 0.35905(16) 0.0178(7) Uani 1 1 d . . . . .
H7 H 0.1522 0.5554 0.3929 0.021 Uiso 1 1 calc R U . . .
C3 C 0.6132(3) 0.7923(3) 0.31688(18) 0.0208(7) Uani 1 1 d . . . . .
H3 H 0.6106 0.8600 0.3463 0.025 Uiso 1 1 calc R U . . .
C16 C 0.4544(3) 0.7677(3) 0.47084(17) 0.0175(7) Uani 1 1 d . . . . .
C15 C 0.4297(3) 0.8542(3) 0.51575(16) 0.0179(7) Uani 1 1 d . . . . .
C22 C 0.6216(3) 0.5326(3) 0.12096(17) 0.0184(7) Uani 1 1 d . . . . .
H22A H 0.5745 0.4688 0.1452 0.022 Uiso 1 1 calc R U . . .
H22B H 0.5449 0.5734 0.0954 0.022 Uiso 1 1 calc R U . . .
C4 C 0.7029(3) 0.7841(3) 0.27025(17) 0.0203(7) Uani 1 1 d . . . . .
H4 H 0.7734 0.8453 0.2609 0.024 Uiso 1 1 calc R U . . .
C31 C 0.1703(3) 0.2558(3) 0.22830(16) 0.0160(6) Uani 1 1 d . . . . .
C41 C 0.7141(3) 0.3060(3) 0.34363(17) 0.0166(6) Uani 1 1 d . . . . .
C42 C 0.7519(3) 0.1973(3) 0.33112(17) 0.0172(7) Uani 1 1 d . . . . .
C37 C -0.0303(3) 0.0883(3) 0.15891(18) 0.0229(7) Uani 1 1 d . . . . .
H37 H -0.1369 0.0529 0.1499 0.027 Uiso 1 1 calc R U . . .
C46 C 0.7841(3) 0.3759(3) 0.41364(16) 0.0174(7) Uani 1 1 d . . . . .
C14 C 0.3255(3) 0.9172(3) 0.48599(18) 0.0201(7) Uani 1 1 d . . . . .
C45 C 0.8951(3) 0.3380(3) 0.46516(17) 0.0202(7) Uani 1 1 d . . . . .
H45 H 0.9447 0.3853 0.5111 0.024 Uiso 1 1 calc R U . . .
C8 C 0.1175(3) 0.4008(3) 0.32619(17) 0.0188(7) Uani 1 1 d . . . . .
H8 H 0.0287 0.3570 0.3326 0.023 Uiso 1 1 calc R U . . .
C12 C 0.2732(3) 0.8053(3) 0.36741(16) 0.0185(7) Uani 1 1 d . . . . .
C21 C 0.7395(3) 0.6169(3) 0.18180(16) 0.0164(6) Uani 1 1 d . . . . .
C13 C 0.2467(3) 0.8914(3) 0.41137(17) 0.0200(7) Uani 1 1 d . . . . .
C35 C 0.1650(3) 0.1713(3) 0.09817(17) 0.0219(7) Uani 1 1 d . . . . .
H35 H 0.1871 0.1898 0.0491 0.026 Uiso 1 1 calc R U . . .
C32 C 0.0074(3) 0.1984(3) 0.21348(17) 0.0197(7) Uani 1 1 d . . . . .
H32A H -0.0145 0.1792 0.2619 0.024 Uiso 1 1 calc R U . . .
H32B H -0.0542 0.2531 0.1917 0.024 Uiso 1 1 calc R U . . .
C23 C 0.8587(3) 0.5529(3) 0.22065(17) 0.0188(7) Uani 1 1 d . . . . .
H23A H 0.8151 0.4898 0.2466 0.023 Uiso 1 1 calc R U . . .
H23B H 0.9362 0.6070 0.2592 0.023 Uiso 1 1 calc R U . . .
C34 C 0.2026(3) 0.2821(3) 0.15182(17) 0.0187(7) Uani 1 1 d . . . . .
H34A H 0.1437 0.3377 0.1287 0.022 Uiso 1 1 calc R U . . .
H34B H 0.3078 0.3177 0.1602 0.022 Uiso 1 1 calc R U . . .
C44 C 0.9358(3) 0.2335(3) 0.45172(18) 0.0210(7) Uani 1 1 d . . . . .
C27 C 0.6891(3) 0.4829(3) 0.06239(17) 0.0221(7) Uani 1 1 d . . . . .
H27 H 0.6110 0.4280 0.0236 0.027 Uiso 1 1 calc R U . . .
C47 C 0.6712(3) 0.1198(3) 0.25988(18) 0.0214(7) Uani 1 1 d . . . . .
H47A H 0.7186 0.0539 0.2564 0.032 Uiso 1 1 calc R U . . .
H47B H 0.6732 0.1631 0.2159 0.032 Uiso 1 1 calc R U . . .
H47C H 0.5691 0.0918 0.2609 0.032 Uiso 1 1 calc R U . . .
C49 C 0.7401(3) 0.4868(3) 0.43053(17) 0.0225(7) Uani 1 1 d . . . . .
H49A H 0.7609 0.5402 0.3937 0.034 Uiso 1 1 calc R U . . .
H49B H 0.7957 0.5211 0.4816 0.034 Uiso 1 1 calc R U . . .
H49C H 0.6348 0.4720 0.4274 0.034 Uiso 1 1 calc R U . . .
C33 C 0.2623(3) 0.1680(3) 0.26327(17) 0.0192(7) Uani 1 1 d . . . . .
H33A H 0.3682 0.2025 0.2737 0.023 Uiso 1 1 calc R U . . .
H33B H 0.2407 0.1487 0.3118 0.023 Uiso 1 1 calc R U . . .
C30 C 0.9971(4) 0.5995(3) 0.12275(19) 0.0265(8) Uani 1 1 d . . . . .
H30A H 1.0411 0.5670 0.0850 0.032 Uiso 1 1 calc R U . . .
H30B H 1.0762 0.6533 0.1606 0.032 Uiso 1 1 calc R U . . .
C39 C 0.2252(3) 0.0575(3) 0.20823(18) 0.0229(7) Uani 1 1 d . . . . .
H39 H 0.2857 0.0015 0.2309 0.028 Uiso 1 1 calc R U . . .
C29 C 0.9269(3) 0.5026(3) 0.16155(17) 0.0223(7) Uani 1 1 d . . . . .
H29 H 1.0033 0.4604 0.1874 0.027 Uiso 1 1 calc R U . . .
C38 C 0.0618(3) 0.0023(3) 0.19305(18) 0.0248(7) Uani 1 1 d . . . . .
H38A H 0.0381 -0.0687 0.1576 0.030 Uiso 1 1 calc R U . . .
H38B H 0.0391 -0.0192 0.2410 0.030 Uiso 1 1 calc R U . . .
C26 C 0.7600(4) 0.5812(3) 0.02398(18) 0.0270(8) Uani 1 1 d . . . . .
H26A H 0.6846 0.6230 -0.0019 0.032 Uiso 1 1 calc R U . . .
H26B H 0.8027 0.5492 -0.0145 0.032 Uiso 1 1 calc R U . . .
C36 C 0.0015(3) 0.1187(3) 0.08403(17) 0.0240(7) Uani 1 1 d . . . . .
H36A H -0.0580 0.1746 0.0619 0.029 Uiso 1 1 calc R U . . .
H36B H -0.0251 0.0483 0.0478 0.029 Uiso 1 1 calc R U . . .
C40 C 0.2579(4) 0.0870(3) 0.13393(19) 0.0260(8) Uani 1 1 d . . . . .
H40A H 0.2360 0.0157 0.0990 0.031 Uiso 1 1 calc R U . . .
H40B H 0.3634 0.1221 0.1429 0.031 Uiso 1 1 calc R U . . .
C24 C 0.8129(3) 0.7139(3) 0.14193(18) 0.0221(7) Uani 1 1 d . . . . .
H24A H 0.7386 0.7571 0.1166 0.027 Uiso 1 1 calc R U . . .
H24B H 0.8903 0.7686 0.1801 0.027 Uiso 1 1 calc R U . . .
C28 C 0.8060(4) 0.4186(3) 0.10288(18) 0.0243(7) Uani 1 1 d . . . . .
H28A H 0.7603 0.3556 0.1282 0.029 Uiso 1 1 calc R U . . .
H28B H 0.8489 0.3839 0.0655 0.029 Uiso 1 1 calc R U . . .
C48 C 1.0591(4) 0.1977(3) 0.50731(19) 0.0294(8) Uani 1 1 d . . . . .
H48A H 1.0399 0.1133 0.5060 0.044 Uiso 1 1 calc R U . . .
H48B H 1.0664 0.2318 0.5583 0.044 Uiso 1 1 calc R U . . .
H48C H 1.1515 0.2246 0.4939 0.044 Uiso 1 1 calc R U . . .
C25 C 0.8806(4) 0.6644(3) 0.08349(18) 0.0252(7) Uani 1 1 d . . . . .
H25 H 0.9269 0.7287 0.0584 0.030 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 1.696(2) . ?
Ni1 N2 1.905(2) . ?
Ni1 N1 1.913(3) . ?
F5 C16 1.342(3) . ?
F3 C14 1.333(3) . ?
F1 C12 1.345(3) . ?
F4 C15 1.343(3) . ?
F2 C13 1.348(3) . ?
N1 C5 1.351(4) . ?
N1 C2 1.402(4) . ?
N2 C9 1.344(4) . ?
N2 C6 1.400(4) . ?
N3 C41 1.348(4) . ?
C2 C1 1.397(4) . ?
C2 C3 1.410(4) . ?
C1 C6 1.391(4) . ?
C1 C11 1.493(4) . ?
C11 C16 1.389(4) . ?
C11 C12 1.393(4) . ?
C5 C4 1.414(4) . ?
C5 C21 1.508(4) . ?
C6 C7 1.414(4) . ?
C9 C8 1.425(4) . ?
C9 C31 1.506(4) . ?
C43 C42 1.381(4) . ?
C43 C44 1.395(4) . ?
C43 H43 0.9500 . ?
C7 C8 1.365(4) . ?
C7 H7 0.9500 . ?
C3 C4 1.366(4) . ?
C3 H3 0.9500 . ?
C16 C15 1.372(4) . ?
C15 C14 1.379(4) . ?
C22 C27 1.529(4) . ?
C22 C21 1.538(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C4 H4 0.9500 . ?
C31 C32 1.535(4) . ?
C31 C34 1.543(4) . ?
C31 C33 1.549(4) . ?
C41 C42 1.423(4) . ?
C41 C46 1.429(4) . ?
C42 C47 1.504(4) . ?
C37 C36 1.524(4) . ?
C37 C38 1.527(4) . ?
C37 C32 1.532(4) . ?
C37 H37 1.0000 . ?
C46 C45 1.397(4) . ?
C46 C49 1.492(4) . ?
C14 C13 1.377(4) . ?
C45 C44 1.393(4) . ?
C45 H45 0.9500 . ?
C8 H8 0.9500 . ?
C12 C13 1.367(4) . ?
C21 C23 1.537(4) . ?
C21 C24 1.547(4) . ?
C35 C40 1.525(4) . ?
C35 C34 1.528(4) . ?
C35 C36 1.530(4) . ?
C35 H35 1.0000 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C23 C29 1.544(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C44 C48 1.500(4) . ?
C27 C26 1.530(5) . ?
C27 C28 1.532(4) . ?
C27 H27 1.0000 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C33 C39 1.540(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C30 C29 1.520(5) . ?
C30 C25 1.528(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C39 C40 1.515(5) . ?
C39 C38 1.533(4) . ?
C39 H39 1.0000 . ?
C29 C28 1.529(4) . ?
C29 H29 1.0000 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C26 C25 1.532(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C24 C25 1.527(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C25 H25 1.0000 . ?

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 N2 129.70(11) . . ?
N3 Ni1 N1 129.32(11) . . ?
N2 Ni1 N1 94.68(10) . . ?
C5 N1 C2 107.0(2) . . ?
C5 N1 Ni1 130.9(2) . . ?
C2 N1 Ni1 119.8(2) . . ?
C9 N2 C6 107.2(2) . . ?
C9 N2 Ni1 130.5(2) . . ?
C6 N2 Ni1 119.28(19) . . ?
C41 N3 Ni1 146.5(2) . . ?
C1 C2 N1 122.7(3) . . ?
C1 C2 C3 128.6(3) . . ?
N1 C2 C3 108.6(3) . . ?
C6 C1 C2 127.0(3) . . ?
C6 C1 C11 116.4(3) . . ?
C2 C1 C11 116.4(3) . . ?
C16 C11 C12 115.9(3) . . ?
C16 C11 C1 122.4(3) . . ?
C12 C11 C1 121.7(3) . . ?
N1 C5 C4 109.5(3) . . ?
N1 C5 C21 122.8(3) . . ?
C4 C5 C21 127.6(3) . . ?
C1 C6 N2 123.0(3) . . ?
C1 C6 C7 128.4(3) . . ?
N2 C6 C7 108.4(3) . . ?
N2 C9 C8 109.8(3) . . ?
N2 C9 C31 123.0(3) . . ?
C8 C9 C31 127.0(3) . . ?
C42 C43 C44 121.7(3) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C8 C7 C6 107.5(3) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
C4 C3 C2 107.2(3) . . ?
C4 C3 H3 126.4 . . ?
C2 C3 H3 126.4 . . ?
F5 C16 C15 118.4(3) . . ?
F5 C16 C11 119.2(3) . . ?
C15 C16 C11 122.5(3) . . ?
F4 C15 C16 120.6(3) . . ?
F4 C15 C14 119.5(3) . . ?
C16 C15 C14 119.9(3) . . ?
C27 C22 C21 110.9(2) . . ?
C27 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C27 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C3 C4 C5 107.7(3) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
C9 C31 C32 110.5(2) . . ?
C9 C31 C34 110.2(2) . . ?
C32 C31 C34 108.5(2) . . ?
C9 C31 C33 111.1(2) . . ?
C32 C31 C33 107.7(2) . . ?
C34 C31 C33 108.8(2) . . ?
N3 C41 C42 120.2(3) . . ?
N3 C41 C46 120.5(3) . . ?
C42 C41 C46 119.2(3) . . ?
C43 C42 C41 119.8(3) . . ?
C43 C42 C47 120.8(3) . . ?
C41 C42 C47 119.5(3) . . ?
C36 C37 C38 109.8(3) . . ?
C36 C37 C32 109.2(3) . . ?
C38 C37 C32 109.8(3) . . ?
C36 C37 H37 109.3 . . ?
C38 C37 H37 109.3 . . ?
C32 C37 H37 109.3 . . ?
C45 C46 C41 118.2(3) . . ?
C45 C46 C49 121.2(3) . . ?
C41 C46 C49 120.6(3) . . ?
F3 C14 C13 120.3(3) . . ?
F3 C14 C15 120.5(3) . . ?
C13 C14 C15 119.2(3) . . ?
C44 C45 C46 122.4(3) . . ?
C44 C45 H45 118.8 . . ?
C46 C45 H45 118.8 . . ?
C7 C8 C9 107.1(3) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
F1 C12 C13 118.3(3) . . ?
F1 C12 C11 119.2(3) . . ?
C13 C12 C11 122.5(3) . . ?
C5 C21 C23 111.3(2) . . ?
C5 C21 C22 110.7(2) . . ?
C23 C21 C22 109.1(2) . . ?
C5 C21 C24 110.0(2) . . ?
C23 C21 C24 107.6(2) . . ?
C22 C21 C24 108.2(2) . . ?
F2 C13 C12 121.2(3) . . ?
F2 C13 C14 118.7(3) . . ?
C12 C13 C14 120.1(3) . . ?
C40 C35 C34 109.1(2) . . ?
C40 C35 C36 110.4(3) . . ?
C34 C35 C36 109.1(3) . . ?
C40 C35 H35 109.4 . . ?
C34 C35 H35 109.4 . . ?
C36 C35 H35 109.4 . . ?
C37 C32 C31 110.9(2) . . ?
C37 C32 H32A 109.5 . . ?
C31 C32 H32A 109.5 . . ?
C37 C32 H32B 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 108.0 . . ?
C21 C23 C29 110.1(2) . . ?
C21 C23 H23A 109.6 . . ?
C29 C23 H23A 109.6 . . ?
C21 C23 H23B 109.6 . . ?
C29 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C35 C34 C31 110.5(2) . . ?
C35 C34 H34A 109.6 . . ?
C31 C34 H34A 109.6 . . ?
C35 C34 H34B 109.6 . . ?
C31 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C45 C44 C43 118.5(3) . . ?
C45 C44 C48 120.8(3) . . ?
C43 C44 C48 120.7(3) . . ?
C22 C27 C26 109.5(3) . . ?
C22 C27 C28 108.6(2) . . ?
C26 C27 C28 109.8(3) . . ?
C22 C27 H27 109.6 . . ?
C26 C27 H27 109.6 . . ?
C28 C27 H27 109.6 . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C42 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C39 C33 C31 109.8(2) . . ?
C39 C33 H33A 109.7 . . ?
C31 C33 H33A 109.7 . . ?
C39 C33 H33B 109.7 . . ?
C31 C33 H33B 109.7 . . ?
H33A C33 H33B 108.2 . . ?
C29 C30 C25 109.5(3) . . ?
C29 C30 H30A 109.8 . . ?
C25 C30 H30A 109.8 . . ?
C29 C30 H30B 109.8 . . ?
C25 C30 H30B 109.8 . . ?
H30A C30 H30B 108.2 . . ?
C40 C39 C38 108.8(3) . . ?
C40 C39 C33 109.7(3) . . ?
C38 C39 C33 109.9(3) . . ?
C40 C39 H39 109.4 . . ?
C38 C39 H39 109.4 . . ?
C33 C39 H39 109.4 . . ?
C30 C29 C28 109.8(3) . . ?
C30 C29 C23 109.9(3) . . ?
C28 C29 C23 108.9(2) . . ?
C30 C29 H29 109.4 . . ?
C28 C29 H29 109.4 . . ?
C23 C29 H29 109.4 . . ?
C37 C38 C39 109.3(2) . . ?
C37 C38 H38A 109.8 . . ?
C39 C38 H38A 109.8 . . ?
C37 C38 H38B 109.8 . . ?
C39 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
C27 C26 C25 109.5(3) . . ?
C27 C26 H26A 109.8 . . ?
C25 C26 H26A 109.8 . . ?
C27 C26 H26B 109.8 . . ?
C25 C26 H26B 109.8 . . ?
H26A C26 H26B 108.2 . . ?
C37 C36 C35 109.0(2) . . ?
C37 C36 H36A 109.9 . . ?
C35 C36 H36A 109.9 . . ?
C37 C36 H36B 109.9 . . ?
C35 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
C39 C40 C35 110.1(3) . . ?
C39 C40 H40A 109.6 . . ?
C35 C40 H40A 109.6 . . ?
C39 C40 H40B 109.6 . . ?
C35 C40 H40B 109.6 . . ?
H40A C40 H40B 108.2 . . ?
C25 C24 C21 111.1(3) . . ?
C25 C24 H24A 109.4 . . ?
C21 C24 H24A 109.4 . . ?
C25 C24 H24B 109.4 . . ?
C21 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C29 C28 C27 109.8(3) . . ?
C29 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C44 C48 H48A 109.5 . . ?
C44 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C44 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C24 C25 C30 109.5(3) . . ?
C24 C25 C26 109.2(3) . . ?
C30 C25 C26 109.5(3) . . ?
C24 C25 H25 109.6 . . ?
C30 C25 H25 109.6 . . ?
C26 C25 H25 109.6 . . ?

_refine_diff_density_max         0.815
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.089


####################################################################### 
# 
# 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_LNiNAd
_database_code_depnum_ccdc_archive 'CCDC 1953732'
loop_
_audit_author_name
_audit_author_address
'Shao-Liang Zheng'
;Harvard Univerisity
United States of America
;
_audit_update_record             
;
2019-09-16 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H49 F5 N3 Ni'
_chemical_formula_weight         785.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.1294(9)
_cell_length_b                   16.6197(8)
_cell_length_c                   15.8282(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3716.9(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      2.791
_cell_measurement_theta_max      66.626

_exptl_crystal_description       needle
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_F_000             1652
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.275
_shelx_estimated_absorpt_T_min   0.862
_shelx_estimated_absorpt_T_max   0.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5528
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   SADBAS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I/mS microfocus tube'
_diffrn_measurement_device_type  
;
Bruker D8 goniometer with CMOS area detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            41286
_diffrn_reflns_av_unetI/netI     0.0866
_diffrn_reflns_av_R_equivalents  0.1104
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.856
_diffrn_reflns_theta_max         67.214
_diffrn_reflns_theta_full        67.214
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             6222
_reflns_number_gt                3085
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.930
_reflns_Friedel_fraction_max     0.975
_reflns_Friedel_fraction_full    0.975

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

_computing_data_collection       'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_refine_special_details          
;
 Refined as a 2-component inversion twin. Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. All on-H atoms, including the disorder fragments were located in difference-Fourier maps, and then refined anisotropically. The restraints on bond lengths and constrants of the atomic displacement parameters on each pair of disorder fragments (SADI/SAME and EADP instructions of SHELXL-2014), as well as the restraints of the atomic displacement parameters (SIMU/DELU/RIGU instructions of SHELXL-2014) if necessary, have been applied for the disorder refinement.
;

# start Validation Reply Form
_vrf_PLAT090_LNiNAd              
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........ 5.31 Note
RESPONSE: The structure is refined with restraints and constraints due to disorder.
;
# end Validation Reply Form

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0647P)²+12.3867P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.35(18)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6222
_refine_ls_number_parameters     631
_refine_ls_number_restraints     1015
_refine_ls_R_factor_all          0.1623
_refine_ls_R_factor_gt           0.0792
_refine_ls_wR_factor_ref         0.2265
_refine_ls_wR_factor_gt          0.1800
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 -0.61322(12) -0.73058(8) -0.5257(4) 0.0464(5) Uani 1 1 d D U . . .
C1 C -0.559(4) -0.539(3) -0.5247(18) 0.037(8) Uani 0.384(8) 1 d D U P A 1
N1 N -0.638(3) -0.6449(19) -0.603(2) 0.047(7) Uani 0.384(8) 1 d D U P A 1
C2 C -0.591(3) -0.570(2) -0.600(2) 0.045(7) Uani 0.384(8) 1 d D U P A 1
C3 C -0.609(4) -0.532(3) -0.678(3) 0.065(7) Uani 0.384(8) 1 d D U P A 1
H3 H -0.5820 -0.4828 -0.6962 0.079 Uiso 0.384(8) 1 calc R U P A 1
C4 C -0.669(3) -0.577(2) -0.724(2) 0.061(6) Uani 0.384(8) 1 d D U P A 1
H4 H -0.6980 -0.5623 -0.7759 0.073 Uiso 0.384(8) 1 calc R U P A 1
C5 C -0.681(3) -0.649(2) -0.678(2) 0.049(5) Uani 0.384(8) 1 d D U P A 1
N2 N -0.612(4) -0.6572(19) -0.4344(19) 0.034(7) Uani 0.384(8) 1 d D U P A 1
C6 C -0.5770(12) -0.5788(11) -0.4498(10) 0.046(4) Uani 0.384(8) 1 d D U P A 1
C7 C -0.551(3) -0.548(3) -0.367(2) 0.048(7) Uani 0.384(8) 1 d D U P A 1
H7 H -0.5076 -0.5052 -0.3554 0.058 Uiso 0.384(8) 1 calc R U P A 1
C8 C -0.604(3) -0.594(3) -0.308(2) 0.055(8) Uani 0.384(8) 1 d D U P A 1
H8 H -0.6181 -0.5799 -0.2510 0.067 Uiso 0.384(8) 1 calc R U P A 1
C9 C -0.631(3) -0.666(3) -0.349(2) 0.044(5) Uani 0.384(8) 1 d D U P A 1
C11 C -0.5003(19) -0.4657(5) -0.533(5) 0.048(3) Uani 0.384(8) 1 d G U P A 1
C12 C -0.5517(10) -0.3947(8) -0.540(4) 0.044(6) Uani 0.384(8) 1 d DG U P A 1
C13 C -0.5066(8) -0.3210(5) -0.5296(16) 0.060(3) Uani 0.384(8) 1 d DG U P A 1
C14 C -0.4100(10) -0.3183(11) -0.513(3) 0.053(6) Uani 0.384(8) 1 d DG U P A 1
C15 C -0.3586(12) -0.3894(16) -0.506(3) 0.053(5) Uani 0.384(8) 1 d DG U P A 1
C16 C -0.4038(19) -0.4631(11) -0.516(4) 0.053(8) Uani 0.384(8) 1 d DG U P A 1
F1 F -0.6461(4) -0.3979(3) -0.5253(9) 0.0559(15) Uani 0.384(8) 1 d D U P A 1
F2 F -0.565(7) -0.256(4) -0.517(6) 0.055(7) Uani 0.384(8) 1 d D U P A 1
F3 F -0.373(2) -0.2448(13) -0.491(2) 0.065(5) Uani 0.384(8) 1 d D U P A 1
F4 F -0.2679(14) -0.3793(14) -0.4849(18) 0.064(4) Uani 0.384(8) 1 d D U P A 1
F5 F -0.350(3) -0.5306(19) -0.506(3) 0.059(5) Uani 0.384(8) 1 d D U P A 1
C21 C -0.746(2) -0.7170(18) -0.706(2) 0.054(5) Uani 0.384(8) 1 d D U P A 1
C22 C -0.6819(19) -0.781(2) -0.749(2) 0.048(5) Uani 0.384(8) 1 d D U P A 1
H22A H -0.6463 -0.7562 -0.7961 0.058 Uiso 0.384(8) 1 calc R U P A 1
H22B H -0.6359 -0.8023 -0.7075 0.058 Uiso 0.384(8) 1 calc R U P A 1
C23 C -0.805(2) -0.754(2) -0.6360(18) 0.056(5) Uani 0.384(8) 1 d D U P A 1
H23A H -0.8452 -0.7123 -0.6095 0.067 Uiso 0.384(8) 1 calc R U P A 1
H23B H -0.7631 -0.7767 -0.5919 0.067 Uiso 0.384(8) 1 calc R U P A 1
C24 C -0.813(2) -0.6813(18) -0.774(2) 0.061(5) Uani 0.384(8) 1 d D U P A 1
H24A H -0.8529 -0.6387 -0.7490 0.073 Uiso 0.384(8) 1 calc R U P A 1
H24B H -0.7754 -0.6569 -0.8205 0.073 Uiso 0.384(8) 1 calc R U P A 1
C25 C -0.744(2) -0.8497(19) -0.783(2) 0.062(5) Uani 0.384(8) 1 d D U P A 1
H25 H -0.7038 -0.8921 -0.8097 0.075 Uiso 0.384(8) 1 calc R U P A 1
C26 C -0.801(3) -0.8849(19) -0.712(3) 0.060(4) Uani 0.384(8) 1 d D U P A 1
H26A H -0.7574 -0.9056 -0.6675 0.072 Uiso 0.384(8) 1 calc R U P A 1
H26B H -0.8385 -0.9307 -0.7331 0.072 Uiso 0.384(8) 1 calc R U P A 1
C27 C -0.868(2) -0.821(2) -0.672(2) 0.056(5) Uani 0.384(8) 1 d D U P A 1
H27 H -0.9063 -0.8462 -0.6257 0.067 Uiso 0.384(8) 1 calc R U P A 1
C28 C -0.9334(19) -0.788(2) -0.739(2) 0.060(5) Uani 0.384(8) 1 d D U P A 1
H28A H -0.9765 -0.7477 -0.7135 0.072 Uiso 0.384(8) 1 calc R U P A 1
H28B H -0.9725 -0.8319 -0.7627 0.072 Uiso 0.384(8) 1 calc R U P A 1
C29 C -0.876(2) -0.748(2) -0.810(2) 0.061(5) Uani 0.384(8) 1 d D U P A 1
H29 H -0.9202 -0.7254 -0.8540 0.074 Uiso 0.384(8) 1 calc R U P A 1
C30 C -0.814(2) -0.812(2) -0.8492(19) 0.063(5) Uani 0.384(8) 1 d D U P A 1
H30A H -0.7765 -0.7874 -0.8958 0.076 Uiso 0.384(8) 1 calc R U P A 1
H30B H -0.8538 -0.8547 -0.8736 0.076 Uiso 0.384(8) 1 calc R U P A 1
C31 C -0.700(2) -0.728(2) -0.3143(19) 0.047(5) Uani 0.384(8) 1 d D U P A 1
C32 C -0.652(2) -0.812(3) -0.316(3) 0.067(5) Uani 0.384(8) 1 d D U P A 1
H32A H -0.6369 -0.8269 -0.3752 0.080 Uiso 0.384(8) 1 calc R U P A 1
H32B H -0.5927 -0.8105 -0.2834 0.080 Uiso 0.384(8) 1 calc R U P A 1
C33 C -0.727(3) -0.708(2) -0.2233(19) 0.076(6) Uani 0.384(8) 1 d D U P A 1
H33A H -0.7549 -0.6532 -0.2211 0.091 Uiso 0.384(8) 1 calc R U P A 1
H33B H -0.6690 -0.7077 -0.1879 0.091 Uiso 0.384(8) 1 calc R U P A 1
C34 C -0.790(2) -0.731(2) -0.371(2) 0.048(5) Uani 0.384(8) 1 d D U P A 1
H34A H -0.8202 -0.6766 -0.3722 0.058 Uiso 0.384(8) 1 calc R U P A 1
H34B H -0.7730 -0.7459 -0.4289 0.058 Uiso 0.384(8) 1 calc R U P A 1
C35 C -0.720(3) -0.874(2) -0.278(3) 0.075(5) Uani 0.384(8) 1 d D U P A 1
H35 H -0.6900 -0.9280 -0.2797 0.090 Uiso 0.384(8) 1 calc R U P A 1
C36 C -0.747(3) -0.853(3) -0.189(2) 0.092(7) Uani 0.384(8) 1 d D U P A 1
H36A H -0.6904 -0.8512 -0.1526 0.111 Uiso 0.384(8) 1 calc R U P A 1
H36B H -0.7905 -0.8949 -0.1663 0.111 Uiso 0.384(8) 1 calc R U P A 1
C37 C -0.798(3) -0.770(2) -0.188(2) 0.088(7) Uani 0.384(8) 1 d D U P A 1
H37 H -0.8158 -0.7548 -0.1288 0.106 Uiso 0.384(8) 1 calc R U P A 1
C38 C -0.884(2) -0.769(3) -0.243(3) 0.088(7) Uani 0.384(8) 1 d D U P A 1
H38A H -0.9135 -0.7152 -0.2423 0.106 Uiso 0.384(8) 1 calc R U P A 1
H38B H -0.9313 -0.8081 -0.2203 0.106 Uiso 0.384(8) 1 calc R U P A 1
C39 C -0.860(2) -0.792(2) -0.334(2) 0.063(5) Uani 0.384(8) 1 d D U P A 1
H39 H -0.9188 -0.7942 -0.3688 0.076 Uiso 0.384(8) 1 calc R U P A 1
C40 C -0.812(3) -0.874(2) -0.333(3) 0.067(6) Uani 0.384(8) 1 d D U P A 1
H40A H -0.7958 -0.8890 -0.3919 0.081 Uiso 0.384(8) 1 calc R U P A 1
H40B H -0.8564 -0.9145 -0.3108 0.081 Uiso 0.384(8) 1 calc R U P A 1
N3 N -0.5857(6) -0.8266(4) -0.5251(13) 0.051(2) Uani 0.338(15) 1 d D U P A 1
C41 C -0.538(2) -0.9037(15) -0.535(2) 0.060(3) Uani 0.338(15) 1 d D U P A 1
C42 C -0.514(3) -0.922(2) -0.629(2) 0.066(5) Uani 0.338(15) 1 d D U P A 1
H42A H -0.5735 -0.9240 -0.6620 0.079 Uiso 0.338(15) 1 calc R U P A 1
H42B H -0.4744 -0.8783 -0.6515 0.079 Uiso 0.338(15) 1 calc R U P A 1
C43 C -0.448(3) -0.901(2) -0.483(3) 0.068(5) Uani 0.338(15) 1 d D U P A 1
H43A H -0.4633 -0.8899 -0.4227 0.082 Uiso 0.338(15) 1 calc R U P A 1
H43B H -0.4060 -0.8580 -0.5036 0.082 Uiso 0.338(15) 1 calc R U P A 1
C44 C -0.604(2) -0.972(2) -0.503(3) 0.063(5) Uani 0.338(15) 1 d D U P A 1
H44A H -0.6221 -0.9613 -0.4431 0.076 Uiso 0.338(15) 1 calc R U P A 1
H44B H -0.6630 -0.9726 -0.5368 0.076 Uiso 0.338(15) 1 calc R U P A 1
C45 C -0.462(3) -1.002(2) -0.637(2) 0.079(6) Uani 0.338(15) 1 d D U P A 1
H45 H -0.4465 -1.0126 -0.6978 0.094 Uiso 0.338(15) 1 calc R U P A 1
C46 C -0.375(2) -1.000(2) -0.584(3) 0.075(6) Uani 0.338(15) 1 d D U P A 1
H46A H -0.3313 -0.9580 -0.6054 0.090 Uiso 0.338(15) 1 calc R U P A 1
H46B H -0.3417 -1.0527 -0.5890 0.090 Uiso 0.338(15) 1 calc R U P A 1
C47 C -0.398(2) -0.984(2) -0.490(3) 0.075(6) Uani 0.338(15) 1 d D U P A 1
H47 H -0.3384 -0.9831 -0.4564 0.090 Uiso 0.338(15) 1 calc R U P A 1
C48 C -0.464(3) -1.049(2) -0.457(3) 0.084(6) Uani 0.338(15) 1 d D U P A 1
H48A H -0.4798 -1.0368 -0.3973 0.101 Uiso 0.338(15) 1 calc R U P A 1
H48B H -0.4306 -1.1011 -0.4585 0.101 Uiso 0.338(15) 1 calc R U P A 1
C49 C -0.554(2) -1.0535(18) -0.509(3) 0.080(6) Uani 0.338(15) 1 d D U P A 1
H49 H -0.5960 -1.0972 -0.4871 0.096 Uiso 0.338(15) 1 calc R U P A 1
C50 C -0.528(3) -1.070(2) -0.601(3) 0.092(7) Uani 0.338(15) 1 d D U P A 1
H50A H -0.5864 -1.0735 -0.6350 0.110 Uiso 0.338(15) 1 calc R U P A 1
H50B H -0.4948 -1.1223 -0.6045 0.110 Uiso 0.338(15) 1 calc R U P A 1
C1A C -0.540(2) -0.5515(14) -0.5255(14) 0.038(7) Uani 0.616(8) 1 d D . P A 2
N1A N -0.6050(19) -0.6542(14) -0.6172(14) 0.047(7) Uani 0.616(8) 1 d D . P A 2
C2A C -0.5532(19) -0.5824(16) -0.6057(14) 0.045(7) Uani 0.616(8) 1 d D . P A 2
C3A C -0.543(2) -0.5447(18) -0.6845(18) 0.065(7) Uani 0.616(8) 1 d D . P A 2
H3A H -0.5139 -0.4939 -0.6943 0.079 Uiso 0.616(8) 1 calc R U P A 2
C4A C -0.5810(19) -0.5929(16) -0.7442(16) 0.061(6) Uani 0.616(8) 1 d D . P A 2
H4A H -0.5802 -0.5842 -0.8035 0.073 Uiso 0.616(8) 1 calc R U P A 2
C5A C -0.622(2) -0.6585(16) -0.7019(15) 0.049(5) Uani 0.616(8) 1 d D . P A 2
N2A N -0.634(2) -0.6483(12) -0.4440(12) 0.034(7) Uani 0.616(8) 1 d D . P A 2
C6A C -0.5770(12) -0.5788(11) -0.4498(10) 0.046(4) Uani 0.616(8) 1 d D . P A 2
C7A C -0.5886(15) -0.5327(17) -0.3730(15) 0.048(7) Uani 0.616(8) 1 d D . P A 2
H7A H -0.5630 -0.4812 -0.3608 0.058 Uiso 0.616(8) 1 calc R U P A 2
C8A C -0.6464(17) -0.5807(16) -0.3197(15) 0.055(8) Uani 0.616(8) 1 d D . P A 2
H8A H -0.6654 -0.5674 -0.2639 0.067 Uiso 0.616(8) 1 calc R U P A 2
C9A C -0.6710(15) -0.6514(17) -0.3634(14) 0.044(5) Uani 0.616(8) 1 d D . P A 2
C11A C -0.4997(17) -0.4660(9) -0.534(4) 0.048(3) Uani 0.616(8) 1 d . . P A 2
C12A C -0.5502(11) -0.3958(9) -0.521(3) 0.044(6) Uani 0.616(8) 1 d D . P A 2
C13A C -0.5066(8) -0.3210(5) -0.5296(16) 0.060(3) Uani 0.616(8) 1 d D . P A 2
C14A C -0.4119(15) -0.3149(11) -0.547(2) 0.053(6) Uani 0.616(8) 1 d D . P A 2
C15A C -0.3578(14) -0.3829(13) -0.549(2) 0.053(5) Uani 0.616(8) 1 d D . P A 2
C16A C -0.4046(18) -0.4565(11) -0.543(3) 0.053(8) Uani 0.616(8) 1 d D . P A 2
F1A F -0.6461(4) -0.3979(3) -0.5253(9) 0.0559(15) Uani 0.616(8) 1 d D . P A 2
F2A F -0.557(4) -0.251(2) -0.537(3) 0.055(7) Uani 0.616(8) 1 d D . P A 2
F3A F -0.3638(11) -0.2437(7) -0.5413(13) 0.065(5) Uani 0.616(8) 1 d D . P A 2
F4A F -0.2607(9) -0.3814(8) -0.5457(11) 0.064(4) Uani 0.616(8) 1 d D . P A 2
F5A F -0.3472(16) -0.5227(11) -0.5438(14) 0.059(5) Uani 0.616(8) 1 d D . P A 2
C21A C -0.6850(15) -0.7225(12) -0.7414(13) 0.054(5) Uani 0.616(8) 1 d D . P A 2
C22A C -0.6385(15) -0.8062(12) -0.7376(16) 0.048(5) Uani 0.616(8) 1 d D . P A 2
H22C H -0.5799 -0.8057 -0.7719 0.058 Uiso 0.616(8) 1 calc R U P A 2
H22D H -0.6206 -0.8181 -0.6784 0.058 Uiso 0.616(8) 1 calc R U P A 2
C23A C -0.7785(16) -0.7251(15) -0.6939(15) 0.056(5) Uani 0.616(8) 1 d D . P A 2
H23C H -0.8096 -0.6719 -0.6982 0.067 Uiso 0.616(8) 1 calc R U P A 2
H23D H -0.7659 -0.7358 -0.6334 0.067 Uiso 0.616(8) 1 calc R U P A 2
C24A C -0.7088(17) -0.7012(14) -0.8348(12) 0.061(5) Uani 0.616(8) 1 d D . P A 2
H24C H -0.7414 -0.6485 -0.8375 0.073 Uiso 0.616(8) 1 calc R U P A 2
H24D H -0.6500 -0.6977 -0.8685 0.073 Uiso 0.616(8) 1 calc R U P A 2
C25A C -0.7038(15) -0.8723(13) -0.7700(16) 0.062(5) Uani 0.616(8) 1 d D . P A 2
H25A H -0.6721 -0.9260 -0.7671 0.075 Uiso 0.616(8) 1 calc R U P A 2
C26A C -0.7945(19) -0.8726(14) -0.7206(18) 0.060(4) Uani 0.616(8) 1 d D . P A 2
H26C H -0.7808 -0.8842 -0.6605 0.072 Uiso 0.616(8) 1 calc R U P A 2
H26D H -0.8366 -0.9155 -0.7423 0.072 Uiso 0.616(8) 1 calc R U P A 2
C27A C -0.8451(15) -0.7896(14) -0.7281(13) 0.056(5) Uani 0.616(8) 1 d D . P A 2
H27A H -0.9054 -0.7900 -0.6950 0.067 Uiso 0.616(8) 1 calc R U P A 2
C28A C -0.8658(15) -0.7731(17) -0.8206(15) 0.060(5) Uani 0.616(8) 1 d D . P A 2
H28C H -0.9016 -0.7221 -0.8261 0.072 Uiso 0.616(8) 1 calc R U P A 2
H28D H -0.9050 -0.8170 -0.8441 0.072 Uiso 0.616(8) 1 calc R U P A 2
C29A C -0.7728(14) -0.7670(14) -0.8701(13) 0.061(5) Uani 0.616(8) 1 d D . P A 2
H29A H -0.7874 -0.7547 -0.9306 0.074 Uiso 0.616(8) 1 calc R U P A 2
C30A C -0.7270(15) -0.8488(14) -0.8648(13) 0.063(5) Uani 0.616(8) 1 d D . P A 2
H30C H -0.6678 -0.8488 -0.8983 0.076 Uiso 0.616(8) 1 calc R U P A 2
H30D H -0.7700 -0.8896 -0.8895 0.076 Uiso 0.616(8) 1 calc R U P A 2
C31A C -0.7321(14) -0.7215(14) -0.3376(12) 0.047(5) Uani 0.616(8) 1 d D . P A 2
C32A C -0.6702(16) -0.7932(15) -0.308(2) 0.067(5) Uani 0.616(8) 1 d D . P A 2
H32C H -0.6285 -0.8105 -0.3552 0.080 Uiso 0.616(8) 1 calc R U P A 2
H32D H -0.6296 -0.7762 -0.2606 0.080 Uiso 0.616(8) 1 calc R U P A 2
C33A C -0.7974(17) -0.6968(15) -0.2661(14) 0.076(6) Uani 0.616(8) 1 d D . P A 2
H33C H -0.8375 -0.6513 -0.2847 0.091 Uiso 0.616(8) 1 calc R U P A 2
H33D H -0.7592 -0.6786 -0.2173 0.091 Uiso 0.616(8) 1 calc R U P A 2
C34A C -0.7948(16) -0.7506(14) -0.4125(13) 0.048(5) Uani 0.616(8) 1 d D . P A 2
H34C H -0.8357 -0.7058 -0.4317 0.058 Uiso 0.616(8) 1 calc R U P A 2
H34D H -0.7538 -0.7666 -0.4603 0.058 Uiso 0.616(8) 1 calc R U P A 2
C35A C -0.7324(18) -0.8632(16) -0.2809(18) 0.075(5) Uani 0.616(8) 1 d D . P A 2
H35A H -0.6914 -0.9086 -0.2616 0.090 Uiso 0.616(8) 1 calc R U P A 2
C36A C -0.7959(19) -0.8376(17) -0.2097(16) 0.092(7) Uani 0.616(8) 1 d D . P A 2
H36C H -0.7572 -0.8201 -0.1609 0.111 Uiso 0.616(8) 1 calc R U P A 2
H36D H -0.8355 -0.8836 -0.1915 0.111 Uiso 0.616(8) 1 calc R U P A 2
C37A C -0.8604(19) -0.7673(19) -0.2394(17) 0.088(7) Uani 0.616(8) 1 d D . P A 2
H37A H -0.9031 -0.7503 -0.1923 0.106 Uiso 0.616(8) 1 calc R U P A 2
C38A C -0.9186(16) -0.7947(19) -0.3144(17) 0.088(7) Uani 0.616(8) 1 d D . P A 2
H38C H -0.9602 -0.8396 -0.2969 0.106 Uiso 0.616(8) 1 calc R U P A 2
H38D H -0.9593 -0.7498 -0.3337 0.106 Uiso 0.616(8) 1 calc R U P A 2
C39A C -0.8565(16) -0.8219(15) -0.3863(15) 0.063(5) Uani 0.616(8) 1 d D . P A 2
H39A H -0.8967 -0.8392 -0.4351 0.076 Uiso 0.616(8) 1 calc R U P A 2
C40A C -0.793(2) -0.8912(15) -0.3586(16) 0.067(6) Uani 0.616(8) 1 d D . P A 2
H40C H -0.7503 -0.9070 -0.4056 0.081 Uiso 0.616(8) 1 calc R U P A 2
H40D H -0.8316 -0.9384 -0.3429 0.081 Uiso 0.616(8) 1 calc R U P A 2
N3A N -0.5857(6) -0.8266(4) -0.5251(13) 0.051(2) Uani 0.662(15) 1 d D . P A 2
C41A C -0.5353(14) -0.9025(9) -0.5330(16) 0.060(3) Uani 0.662(15) 1 d D . P A 2
C42A C -0.4485(15) -0.8945(12) -0.5929(16) 0.066(5) Uani 0.662(15) 1 d D . P A
2
H42C H -0.4705 -0.8797 -0.6502 0.079 Uiso 0.662(15) 1 calc R U P A 2
H42D H -0.4067 -0.8509 -0.5722 0.079 Uiso 0.662(15) 1 calc R U P A 2
C43A C -0.5022(18) -0.9247(13) -0.4453(14) 0.068(5) Uani 0.662(15) 1 d D . P A
2
H43C H -0.5574 -0.9301 -0.4072 0.082 Uiso 0.662(15) 1 calc R U P A 2
H43D H -0.4607 -0.8817 -0.4228 0.082 Uiso 0.662(15) 1 calc R U P A 2
C44A C -0.6009(14) -0.9699(12) -0.5683(18) 0.063(5) Uani 0.662(15) 1 d D . P A
2
H44C H -0.6568 -0.9764 -0.5312 0.076 Uiso 0.662(15) 1 calc R U P A 2
H44D H -0.6233 -0.9551 -0.6255 0.076 Uiso 0.662(15) 1 calc R U P A 2
C45A C -0.3926(16) -0.9727(12) -0.5976(16) 0.079(6) Uani 0.662(15) 1 d D . P A
2
H45A H -0.3364 -0.9664 -0.6354 0.094 Uiso 0.662(15) 1 calc R U P A 2
C46A C -0.3628(13) -0.9961(11) -0.5111(15) 0.075(6) Uani 0.662(15) 1 d D . P A
2
H46C H -0.3183 -0.9552 -0.4890 0.090 Uiso 0.662(15) 1 calc R U P A 2
H46D H -0.3286 -1.0480 -0.5139 0.090 Uiso 0.662(15) 1 calc R U P A 2
C47A C -0.4475(15) -1.0045(13) -0.4486(15) 0.075(6) Uani 0.662(15) 1 d D . P A
2
H47A H -0.4243 -1.0194 -0.3911 0.090 Uiso 0.662(15) 1 calc R U P A 2
C48A C -0.5118(18) -1.0693(13) -0.4827(17) 0.084(6) Uani 0.662(15) 1 d D . P A
2
H48C H -0.5675 -1.0748 -0.4453 0.101 Uiso 0.662(15) 1 calc R U P A 2
H48D H -0.4777 -1.1213 -0.4830 0.101 Uiso 0.662(15) 1 calc R U P A 2
C49A C -0.5449(15) -1.0498(12) -0.5723(18) 0.080(6) Uani 0.662(15) 1 d D . P A
2
H49A H -0.5871 -1.0938 -0.5932 0.096 Uiso 0.662(15) 1 calc R U P A 2
C50A C -0.4617(17) -1.0391(14) -0.6328(17) 0.092(7) Uani 0.662(15) 1 d D . P A
2
H50C H -0.4853 -1.0230 -0.6891 0.110 Uiso 0.662(15) 1 calc R U P A 2
H50D H -0.4273 -1.0907 -0.6388 0.110 Uiso 0.662(15) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N3A 1.642(7) . ?
Ni1 N3 1.642(7) . ?
Ni1 N2 1.89(2) . ?
Ni1 N2A 1.903(19) . ?
Ni1 N1 1.91(2) . ?
Ni1 N1A 1.929(19) . ?
C1 C2 1.38(2) . ?
C1 C6 1.38(2) . ?
C1 C11 1.48(4) . ?
N1 C5 1.34(3) . ?
N1 C2 1.41(3) . ?
C2 C3 1.41(3) . ?
C3 C4 1.33(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.41(4) . ?
C4 H4 0.9500 . ?
C5 C21 1.52(3) . ?
N2 C9 1.39(3) . ?
N2 C6 1.41(3) . ?
C6 C7 1.45(3) . ?
C7 C8 1.44(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.41(4) . ?
C8 H8 0.9500 . ?
C9 C31 1.52(4) . ?
C11 C12 1.3900 . ?
C11 C16 1.3900 . ?
C12 F1 1.35(2) . ?
C12 C13 1.3900 . ?
C13 F2 1.37(2) . ?
C13 C14 1.3900 . ?
C14 F3 1.37(2) . ?
C14 C15 1.3900 . ?
C15 F4 1.34(2) . ?
C15 C16 1.3900 . ?
C16 F5 1.37(2) . ?
C21 C23 1.53(3) . ?
C21 C22 1.55(2) . ?
C21 C24 1.56(2) . ?
C22 C25 1.53(2) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C27 1.54(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29 1.53(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.50(3) . ?
C25 C30 1.58(3) . ?
C25 H25 1.0000 . ?
C26 C27 1.56(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.51(3) . ?
C27 H27 1.0000 . ?
C28 C29 1.54(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.51(3) . ?
C29 H29 1.0000 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C33 1.53(2) . ?
C31 C34 1.55(2) . ?
C31 C32 1.55(2) . ?
C32 C35 1.52(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C37 1.54(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.54(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.51(3) . ?
C35 C40 1.57(3) . ?
C35 H35 1.0000 . ?
C36 C37 1.56(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.50(3) . ?
C37 H37 1.0000 . ?
C38 C39 1.52(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.52(3) . ?
C39 H39 1.0000 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
N3 C41 1.45(2) . ?
C41 C43 1.52(3) . ?
C41 C44 1.55(2) . ?
C41 C42 1.56(2) . ?
C42 C45 1.52(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C47 1.55(3) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C49 1.54(2) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.50(3) . ?
C45 C50 1.58(3) . ?
C45 H45 1.0000 . ?
C46 C47 1.55(3) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.52(3) . ?
C47 H47 1.0000 . ?
C48 C49 1.53(3) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.52(3) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C1A C2A 1.382(18) . ?
C1A C6A 1.384(18) . ?
C1A C11A 1.54(3) . ?
N1A C5A 1.36(3) . ?
N1A C2A 1.41(3) . ?
C2A C3A 1.40(3) . ?
C3A C4A 1.35(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.41(3) . ?
C4A H4A 0.9500 . ?
C5A C21A 1.52(3) . ?
N2A C9A 1.38(2) . ?
N2A C6A 1.41(3) . ?
C6A C7A 1.45(3) . ?
C7A C8A 1.42(3) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.41(3) . ?
C8A H8A 0.9500 . ?
C9A C31A 1.51(3) . ?
C11A C16A 1.36(3) . ?
C11A C12A 1.38(2) . ?
C12A F1A 1.357(16) . ?
C12A C13A 1.39(2) . ?
C13A F2A 1.367(17) . ?
C13A C14A 1.37(2) . ?
C14A C15A 1.36(2) . ?
C14A F3A 1.368(17) . ?
C15A F4A 1.373(19) . ?
C15A C16A 1.39(2) . ?
C16A F5A 1.368(16) . ?
C21A C23A 1.52(2) . ?
C21A C22A 1.538(19) . ?
C21A C24A 1.56(2) . ?
C22A C25A 1.525(18) . ?
C22A H22C 0.9900 . ?
C22A H22D 0.9900 . ?
C23A C27A 1.53(2) . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
C24A C29A 1.52(2) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C25A C26A 1.50(2) . ?
C25A C30A 1.58(3) . ?
C25A H25A 1.0000 . ?
C26A C27A 1.56(2) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C27A C28A 1.52(2) . ?
C27A H27A 1.0000 . ?
C28A C29A 1.53(2) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29A C30A 1.51(2) . ?
C29A H29A 1.0000 . ?
C30A H30C 0.9900 . ?
C30A H30D 0.9900 . ?
C31A C33A 1.52(2) . ?
C31A C32A 1.55(2) . ?
C31A C34A 1.56(2) . ?
C32A C35A 1.521(19) . ?
C32A H32C 0.9900 . ?
C32A H32D 0.9900 . ?
C33A C37A 1.53(2) . ?
C33A H33C 0.9900 . ?
C33A H33D 0.9900 . ?
C34A C39A 1.53(2) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A C36A 1.50(2) . ?
C35A C40A 1.57(3) . ?
C35A H35A 1.0000 . ?
C36A C37A 1.55(3) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37A C38A 1.51(3) . ?
C37A H37A 1.0000 . ?
C38A C39A 1.51(3) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A C40A 1.53(2) . ?
C39A H39A 1.0000 . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
N3A C41A 1.454(14) . ?
C41A C43A 1.51(2) . ?
C41A C42A 1.56(2) . ?
C41A C44A 1.558(18) . ?
C42A C45A 1.521(19) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?
C43A C47A 1.54(2) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C44A C49A 1.547(18) . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C45A C46A 1.48(3) . ?
C45A C50A 1.58(3) . ?
C45A H45A 1.0000 . ?
C46A C47A 1.56(2) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C47A C48A 1.51(3) . ?
C47A H47A 1.0000 . ?
C48A C49A 1.53(2) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C49A C50A 1.53(2) . ?
C49A H49A 1.0000 . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Ni1 N2 128.3(17) . . ?
N3A Ni1 N2A 136.9(10) . . ?
N3 Ni1 N1 140.4(15) . . ?
N2 Ni1 N1 90.7(18) . . ?
N3A Ni1 N1A 128.9(11) . . ?
N2A Ni1 N1A 92.7(9) . . ?
C2 C1 C6 121(3) . . ?
C2 C1 C11 114(4) . . ?
C6 C1 C11 125(4) . . ?
C5 N1 C2 107(2) . . ?
C5 N1 Ni1 128(3) . . ?
C2 N1 Ni1 124(3) . . ?
C1 C2 C3 131(4) . . ?
C1 C2 N1 120(3) . . ?
C3 C2 N1 106(2) . . ?
C4 C3 C2 110(3) . . ?
C4 C3 H3 125.0 . . ?
C2 C3 H3 125.0 . . ?
C3 C4 C5 106(3) . . ?
C3 C4 H4 127.1 . . ?
C5 C4 H4 127.1 . . ?
N1 C5 C4 111(3) . . ?
N1 C5 C21 125(3) . . ?
C4 C5 C21 124(3) . . ?
C9 N2 C6 109(2) . . ?
C9 N2 Ni1 133(2) . . ?
C6 N2 Ni1 117.8(17) . . ?
C1 C6 N2 131(2) . . ?
C1 C6 C7 124(3) . . ?
N2 C6 C7 105(2) . . ?
C8 C7 C6 105(2) . . ?
C8 C7 H7 127.4 . . ?
C6 C7 H7 127.4 . . ?
C9 C8 C7 107(2) . . ?
C9 C8 H8 126.4 . . ?
C7 C8 H8 126.4 . . ?
N2 C9 C8 108(3) . . ?
N2 C9 C31 123(3) . . ?
C8 C9 C31 126(3) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 C1 114(3) . . ?
C16 C11 C1 124(3) . . ?
F1 C12 C11 118.0(13) . . ?
F1 C12 C13 117.9(16) . . ?
C11 C12 C13 120.0 . . ?
F2 C13 C14 123(5) . . ?
F2 C13 C12 116(5) . . ?
C14 C13 C12 120.0 . . ?
F3 C14 C13 116(2) . . ?
F3 C14 C15 123(2) . . ?
C13 C14 C15 120.0 . . ?
F4 C15 C16 125(2) . . ?
F4 C15 C14 114(2) . . ?
C16 C15 C14 120.0 . . ?
F5 C16 C15 117(3) . . ?
F5 C16 C11 123(3) . . ?
C15 C16 C11 120.0 . . ?
C5 C21 C23 115(3) . . ?
C5 C21 C22 107(3) . . ?
C23 C21 C22 111(2) . . ?
C5 C21 C24 107(3) . . ?
C23 C21 C24 109(2) . . ?
C22 C21 C24 108(2) . . ?
C25 C22 C21 109.3(19) . . ?
C25 C22 H22A 109.8 . . ?
C21 C22 H22A 109.8 . . ?
C25 C22 H22B 109.8 . . ?
C21 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C21 C23 C27 110(2) . . ?
C21 C23 H23A 109.7 . . ?
C27 C23 H23A 109.7 . . ?
C21 C23 H23B 109.7 . . ?
C27 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C29 C24 C21 110(2) . . ?
C29 C24 H24A 109.7 . . ?
C21 C24 H24A 109.7 . . ?
C29 C24 H24B 109.7 . . ?
C21 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C26 C25 C22 110(2) . . ?
C26 C25 C30 109(2) . . ?
C22 C25 C30 107(2) . . ?
C26 C25 H25 110.5 . . ?
C22 C25 H25 110.5 . . ?
C30 C25 H25 110.5 . . ?
C25 C26 C27 111(2) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C28 C27 C23 110(2) . . ?
C28 C27 C26 110(2) . . ?
C23 C27 C26 107(2) . . ?
C28 C27 H27 109.9 . . ?
C23 C27 H27 109.9 . . ?
C26 C27 H27 109.9 . . ?
C27 C28 C29 111(2) . . ?
C27 C28 H28A 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C30 C29 C24 108(2) . . ?
C30 C29 C28 108(2) . . ?
C24 C29 C28 110(2) . . ?
C30 C29 H29 110.2 . . ?
C24 C29 H29 110.2 . . ?
C28 C29 H29 110.2 . . ?
C29 C30 C25 112(2) . . ?
C29 C30 H30A 109.2 . . ?
C25 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
C25 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C9 C31 C33 110(3) . . ?
C9 C31 C34 110(3) . . ?
C33 C31 C34 110(2) . . ?
C9 C31 C32 109(3) . . ?
C33 C31 C32 109(2) . . ?
C34 C31 C32 109(2) . . ?
C35 C32 C31 109(2) . . ?
C35 C32 H32A 109.9 . . ?
C31 C32 H32A 109.9 . . ?
C35 C32 H32B 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C31 C33 C37 111(2) . . ?
C31 C33 H33A 109.5 . . ?
C37 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C37 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C39 C34 C31 109(2) . . ?
C39 C34 H34A 109.9 . . ?
C31 C34 H34A 109.9 . . ?
C39 C34 H34B 109.9 . . ?
C31 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C36 C35 C32 112(3) . . ?
C36 C35 C40 108(2) . . ?
C32 C35 C40 108(2) . . ?
C36 C35 H35 109.6 . . ?
C32 C35 H35 109.6 . . ?
C40 C35 H35 109.6 . . ?
C35 C36 C37 109(2) . . ?
C35 C36 H36A 109.9 . . ?
C37 C36 H36A 109.9 . . ?
C35 C36 H36B 109.9 . . ?
C37 C36 H36B 109.9 . . ?
H36A C36 H36B 108.3 . . ?
C38 C37 C33 109(3) . . ?
C38 C37 C36 112(3) . . ?
C33 C37 C36 107(2) . . ?
C38 C37 H37 109.9 . . ?
C33 C37 H37 109.9 . . ?
C36 C37 H37 109.9 . . ?
C37 C38 C39 111(2) . . ?
C37 C38 H38A 109.4 . . ?
C39 C38 H38A 109.4 . . ?
C37 C38 H38B 109.4 . . ?
C39 C38 H38B 109.4 . . ?
H38A C38 H38B 108.0 . . ?
C40 C39 C38 109(2) . . ?
C40 C39 C34 108(2) . . ?
C38 C39 C34 110(2) . . ?
C40 C39 H39 110.1 . . ?
C38 C39 H39 110.1 . . ?
C34 C39 H39 110.1 . . ?
C39 C40 C35 112(2) . . ?
C39 C40 H40A 109.2 . . ?
C35 C40 H40A 109.2 . . ?
C39 C40 H40B 109.2 . . ?
C35 C40 H40B 109.2 . . ?
H40A C40 H40B 107.9 . . ?
C41 N3 Ni1 164.8(17) . . ?
N3 C41 C43 108(2) . . ?
N3 C41 C44 109(2) . . ?
C43 C41 C44 110(2) . . ?
N3 C41 C42 112(3) . . ?
C43 C41 C42 110(2) . . ?
C44 C41 C42 108(2) . . ?
C45 C42 C41 111(2) . . ?
C45 C42 H42A 109.4 . . ?
C41 C42 H42A 109.4 . . ?
C45 C42 H42B 109.4 . . ?
C41 C42 H42B 109.4 . . ?
H42A C42 H42B 108.0 . . ?
C41 C43 C47 108(2) . . ?
C41 C43 H43A 110.0 . . ?
C47 C43 H43A 110.0 . . ?
C41 C43 H43B 110.0 . . ?
C47 C43 H43B 110.0 . . ?
H43A C43 H43B 108.4 . . ?
C49 C44 C41 110.2(19) . . ?
C49 C44 H44A 109.6 . . ?
C41 C44 H44A 109.6 . . ?
C49 C44 H44B 109.6 . . ?
C41 C44 H44B 109.6 . . ?
H44A C44 H44B 108.1 . . ?
C46 C45 C42 110(3) . . ?
C46 C45 C50 107(2) . . ?
C42 C45 C50 108(3) . . ?
C46 C45 H45 110.7 . . ?
C42 C45 H45 110.7 . . ?
C50 C45 H45 110.7 . . ?
C45 C46 C47 111(2) . . ?
C45 C46 H46A 109.4 . . ?
C47 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C47 C46 H46B 109.4 . . ?
H46A C46 H46B 108.0 . . ?
C48 C47 C43 109(3) . . ?
C48 C47 C46 110(3) . . ?
C43 C47 C46 109(2) . . ?
C48 C47 H47 109.5 . . ?
C43 C47 H47 109.5 . . ?
C46 C47 H47 109.5 . . ?
C47 C48 C49 111(2) . . ?
C47 C48 H48A 109.4 . . ?
C49 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
C49 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C50 C49 C48 109(2) . . ?
C50 C49 C44 110(3) . . ?
C48 C49 C44 108(2) . . ?
C50 C49 H49 110.2 . . ?
C48 C49 H49 110.2 . . ?
C44 C49 H49 110.2 . . ?
C49 C50 C45 111(2) . . ?
C49 C50 H50A 109.4 . . ?
C45 C50 H50A 109.4 . . ?
C49 C50 H50B 109.4 . . ?
C45 C50 H50B 109.4 . . ?
H50A C50 H50B 108.0 . . ?
C2A C1A C6A 128.5(19) . . ?
C2A C1A C11A 108(3) . . ?
C6A C1A C11A 121(3) . . ?
C5A N1A C2A 105.3(19) . . ?
C5A N1A Ni1 133.9(19) . . ?
C2A N1A Ni1 119.3(16) . . ?
C1A C2A C3A 130(2) . . ?
C1A C2A N1A 120(2) . . ?
C3A C2A N1A 108(2) . . ?
C4A C3A C2A 108(2) . . ?
C4A C3A H3A 125.8 . . ?
C2A C3A H3A 125.8 . . ?
C3A C4A C5A 107(2) . . ?
C3A C4A H4A 126.5 . . ?
C5A C4A H4A 126.5 . . ?
N1A C5A C4A 111(2) . . ?
N1A C5A C21A 123(2) . . ?
C4A C5A C21A 126(2) . . ?
C9A N2A C6A 107.8(17) . . ?
C9A N2A Ni1 131.2(17) . . ?
C6A N2A Ni1 117.3(15) . . ?
C1A C6A N2A 122.7(17) . . ?
C1A C6A C7A 127(2) . . ?
N2A C6A C7A 108.4(17) . . ?
C8A C7A C6A 105(2) . . ?
C8A C7A H7A 127.3 . . ?
C6A C7A H7A 127.3 . . ?
C9A C8A C7A 108.6(19) . . ?
C9A C8A H8A 125.7 . . ?
C7A C8A H8A 125.7 . . ?
N2A C9A C8A 109(2) . . ?
N2A C9A C31A 120(2) . . ?
C8A C9A C31A 131(2) . . ?
C16A C11A C12A 115.4(15) . . ?
C16A C11A C1A 119(2) . . ?
C12A C11A C1A 125(2) . . ?
F1A C12A C11A 119.0(17) . . ?
F1A C12A C13A 117.3(14) . . ?
C11A C12A C13A 120.5(17) . . ?
F2A C13A C14A 115(3) . . ?
F2A C13A C12A 123(3) . . ?
C14A C13A C12A 121.2(14) . . ?
C15A C14A F3A 116.1(19) . . ?
C15A C14A C13A 119.4(15) . . ?
F3A C14A C13A 122.5(18) . . ?
C14A C15A F4A 122.9(19) . . ?
C14A C15A C16A 117.3(18) . . ?
F4A C15A C16A 119(2) . . ?
C11A C16A F5A 120(2) . . ?
C11A C16A C15A 125.3(16) . . ?
F5A C16A C15A 115(2) . . ?
C5A C21A C23A 108.8(19) . . ?
C5A C21A C22A 111.6(19) . . ?
C23A C21A C22A 109.1(18) . . ?
C5A C21A C24A 111.0(17) . . ?
C23A C21A C24A 106.7(16) . . ?
C22A C21A C24A 109.6(16) . . ?
C25A C22A C21A 112.3(16) . . ?
C25A C22A H22C 109.1 . . ?
C21A C22A H22C 109.1 . . ?
C25A C22A H22D 109.1 . . ?
C21A C22A H22D 109.1 . . ?
H22C C22A H22D 107.9 . . ?
C21A C23A C27A 112.4(16) . . ?
C21A C23A H23C 109.1 . . ?
C27A C23A H23C 109.1 . . ?
C21A C23A H23D 109.1 . . ?
C27A C23A H23D 109.1 . . ?
H23C C23A H23D 107.9 . . ?
C29A C24A C21A 108.2(15) . . ?
C29A C24A H24C 110.0 . . ?
C21A C24A H24C 110.0 . . ?
C29A C24A H24D 110.0 . . ?
C21A C24A H24D 110.0 . . ?
H24C C24A H24D 108.4 . . ?
C26A C25A C22A 110.1(18) . . ?
C26A C25A C30A 108.5(17) . . ?
C22A C25A C30A 105.4(18) . . ?
C26A C25A H25A 110.9 . . ?
C22A C25A H25A 110.9 . . ?
C30A C25A H25A 110.9 . . ?
C25A C26A C27A 110.4(17) . . ?
C25A C26A H26C 109.6 . . ?
C27A C26A H26C 109.6 . . ?
C25A C26A H26D 109.6 . . ?
C27A C26A H26D 109.6 . . ?
H26C C26A H26D 108.1 . . ?
C28A C27A C23A 109.5(18) . . ?
C28A C27A C26A 108.7(18) . . ?
C23A C27A C26A 108.1(18) . . ?
C28A C27A H27A 110.1 . . ?
C23A C27A H27A 110.1 . . ?
C26A C27A H27A 110.1 . . ?
C27A C28A C29A 109.9(17) . . ?
C27A C28A H28C 109.7 . . ?
C29A C28A H28C 109.7 . . ?
C27A C28A H28D 109.7 . . ?
C29A C28A H28D 109.7 . . ?
H28C C28A H28D 108.2 . . ?
C30A C29A C24A 111.8(17) . . ?
C30A C29A C28A 106.2(17) . . ?
C24A C29A C28A 111.6(17) . . ?
C30A C29A H29A 109.0 . . ?
C24A C29A H29A 109.0 . . ?
C28A C29A H29A 109.0 . . ?
C29A C30A C25A 111.3(15) . . ?
C29A C30A H30C 109.4 . . ?
C25A C30A H30C 109.4 . . ?
C29A C30A H30D 109.4 . . ?
C25A C30A H30D 109.4 . . ?
H30C C30A H30D 108.0 . . ?
C9A C31A C33A 110.0(18) . . ?
C9A C31A C32A 110.6(18) . . ?
C33A C31A C32A 109.2(17) . . ?
C9A C31A C34A 111.1(16) . . ?
C33A C31A C34A 107.8(16) . . ?
C32A C31A C34A 108.0(18) . . ?
C35A C32A C31A 110.3(16) . . ?
C35A C32A H32C 109.6 . . ?
C31A C32A H32C 109.6 . . ?
C35A C32A H32D 109.6 . . ?
C31A C32A H32D 109.6 . . ?
H32C C32A H32D 108.1 . . ?
C31A C33A C37A 110.7(18) . . ?
C31A C33A H33C 109.5 . . ?
C37A C33A H33C 109.5 . . ?
C31A C33A H33D 109.5 . . ?
C37A C33A H33D 109.5 . . ?
H33C C33A H33D 108.1 . . ?
C39A C34A C31A 111.1(16) . . ?
C39A C34A H34C 109.4 . . ?
C31A C34A H34C 109.4 . . ?
C39A C34A H34D 109.4 . . ?
C31A C34A H34D 109.4 . . ?
H34C C34A H34D 108.0 . . ?
C36A C35A C32A 110(2) . . ?
C36A C35A C40A 110.4(18) . . ?
C32A C35A C40A 108.5(19) . . ?
C36A C35A H35A 109.3 . . ?
C32A C35A H35A 109.3 . . ?
C40A C35A H35A 109.3 . . ?
C35A C36A C37A 109.6(18) . . ?
C35A C36A H36C 109.7 . . ?
C37A C36A H36C 109.7 . . ?
C35A C36A H36D 109.7 . . ?
C37A C36A H36D 109.8 . . ?
H36C C36A H36D 108.2 . . ?
C38A C37A C33A 109(2) . . ?
C38A C37A C36A 109(2) . . ?
C33A C37A C36A 109(2) . . ?
C38A C37A H37A 109.9 . . ?
C33A C37A H37A 109.9 . . ?
C36A C37A H37A 109.9 . . ?
C39A C38A C37A 111.5(19) . . ?
C39A C38A H38C 109.3 . . ?
C37A C38A H38C 109.3 . . ?
C39A C38A H38D 109.3 . . ?
C37A C38A H38D 109.3 . . ?
H38C C38A H38D 108.0 . . ?
C38A C39A C34A 107.7(19) . . ?
C38A C39A C40A 110.6(19) . . ?
C34A C39A C40A 109.0(18) . . ?
C38A C39A H39A 109.8 . . ?
C34A C39A H39A 109.8 . . ?
C40A C39A H39A 109.8 . . ?
C39A C40A C35A 108.8(18) . . ?
C39A C40A H40C 109.9 . . ?
C35A C40A H40C 109.9 . . ?
C39A C40A H40D 109.9 . . ?
C35A C40A H40D 109.9 . . ?
H40C C40A H40D 108.3 . . ?
C41A N3A Ni1 163.4(11) . . ?
N3A C41A C43A 106.5(18) . . ?
N3A C41A C42A 111.3(15) . . ?
C43A C41A C42A 109.7(16) . . ?
N3A C41A C44A 111.3(15) . . ?
C43A C41A C44A 109.8(17) . . ?
C42A C41A C44A 108.2(17) . . ?
C45A C42A C41A 111.4(15) . . ?
C45A C42A H42C 109.3 . . ?
C41A C42A H42C 109.3 . . ?
C45A C42A H42D 109.3 . . ?
C41A C42A H42D 109.3 . . ?
H42C C42A H42D 108.0 . . ?
C41A C43A C47A 109.5(16) . . ?
C41A C43A H43C 109.8 . . ?
C47A C43A H43C 109.8 . . ?
C41A C43A H43D 109.8 . . ?
C47A C43A H43D 109.8 . . ?
H43C C43A H43D 108.2 . . ?
C49A C44A C41A 109.1(14) . . ?
C49A C44A H44C 109.9 . . ?
C41A C44A H44C 109.9 . . ?
C49A C44A H44D 109.9 . . ?
C41A C44A H44D 109.9 . . ?
H44C C44A H44D 108.3 . . ?
C46A C45A C42A 109.1(19) . . ?
C46A C45A C50A 108.5(18) . . ?
C42A C45A C50A 107.1(17) . . ?
C46A C45A H45A 110.7 . . ?
C42A C45A H45A 110.7 . . ?
C50A C45A H45A 110.7 . . ?
C45A C46A C47A 113.0(16) . . ?
C45A C46A H46C 109.0 . . ?
C47A C46A H46C 109.0 . . ?
C45A C46A H46D 109.0 . . ?
C47A C46A H46D 109.0 . . ?
H46C C46A H46D 107.8 . . ?
C48A C47A C43A 109.0(18) . . ?
C48A C47A C46A 107.4(18) . . ?
C43A C47A C46A 109.3(18) . . ?
C48A C47A H47A 110.3 . . ?
C43A C47A H47A 110.3 . . ?
C46A C47A H47A 110.3 . . ?
C47A C48A C49A 111.4(18) . . ?
C47A C48A H48C 109.3 . . ?
C49A C48A H48C 109.3 . . ?
C47A C48A H48D 109.3 . . ?
C49A C48A H48D 109.3 . . ?
H48C C48A H48D 108.0 . . ?
C48A C49A C50A 111.7(18) . . ?
C48A C49A C44A 107.5(18) . . ?
C50A C49A C44A 108.6(18) . . ?
C48A C49A H49A 109.6 . . ?
C50A C49A H49A 109.6 . . ?
C44A C49A H49A 109.6 . . ?
C49A C50A C45A 109.7(17) . . ?
C49A C50A H50C 109.7 . . ?
C45A C50A H50C 109.7 . . ?
C49A C50A H50D 109.7 . . ?
C45A C50A H50D 109.7 . . ?
H50C C50A H50D 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 157(5) . . . . ?
C11 C1 C2 C3 -27(9) . . . . ?
C6 C1 C2 N1 -4(8) . . . . ?
C11 C1 C2 N1 172(4) . . . . ?
C5 N1 C2 C1 164(5) . . . . ?
Ni1 N1 C2 C1 -30(7) . . . . ?
C5 N1 C2 C3 -1(6) . . . . ?
Ni1 N1 C2 C3 165(4) . . . . ?
C1 C2 C3 C4 -158(6) . . . . ?
N1 C2 C3 C4 5(6) . . . . ?
C2 C3 C4 C5 -7(6) . . . . ?
C2 N1 C5 C4 -3(6) . . . . ?
Ni1 N1 C5 C4 -169(4) . . . . ?
C2 N1 C5 C21 -175(4) . . . . ?
Ni1 N1 C5 C21 19(7) . . . . ?
C3 C4 C5 N1 7(6) . . . . ?
C3 C4 C5 C21 179(4) . . . . ?
N3 Ni1 N2 C9 -34(7) . . . . ?
N1 Ni1 N2 C9 154(6) . . . . ?
N3 Ni1 N2 C6 139(3) . . . . ?
N1 Ni1 N2 C6 -33(4) . . . . ?
C2 C1 C6 N2 12(8) . . . . ?
C11 C1 C6 N2 -163(5) . . . . ?
C2 C1 C6 C7 -176(5) . . . . ?
C11 C1 C6 C7 9(7) . . . . ?
C9 N2 C6 C1 -171(4) . . . . ?
Ni1 N2 C6 C1 14(7) . . . . ?
C9 N2 C6 C7 16(5) . . . . ?
Ni1 N2 C6 C7 -159(4) . . . . ?
C1 C6 C7 C8 164(4) . . . . ?
N2 C6 C7 C8 -22(5) . . . . ?
C6 C7 C8 C9 20(5) . . . . ?
C6 N2 C9 C8 -3(6) . . . . ?
Ni1 N2 C9 C8 170(5) . . . . ?
C6 N2 C9 C31 157(4) . . . . ?
Ni1 N2 C9 C31 -29(9) . . . . ?
C7 C8 C9 N2 -11(6) . . . . ?
C7 C8 C9 C31 -171(4) . . . . ?
C2 C1 C11 C12 84(5) . . . . ?
C6 C1 C11 C12 -101(5) . . . . ?
C2 C1 C11 C16 -111(5) . . . . ?
C6 C1 C11 C16 65(7) . . . . ?
C16 C11 C12 F1 -157(4) . . . . ?
C1 C11 C12 F1 10(3) . . . . ?
C16 C11 C12 C13 0.0 . . . . ?
C1 C11 C12 C13 166(6) . . . . ?
F1 C12 C13 F2 -8(6) . . . . ?
C11 C12 C13 F2 -165(5) . . . . ?
F1 C12 C13 C14 157(4) . . . . ?
C11 C12 C13 C14 0.0 . . . . ?
F2 C13 C14 F3 -6(6) . . . . ?
C12 C13 C14 F3 -170(5) . . . . ?
F2 C13 C14 C15 164(5) . . . . ?
C12 C13 C14 C15 0.0 . . . . ?
F3 C14 C15 F4 -6(4) . . . . ?
C13 C14 C15 F4 -176(4) . . . . ?
F3 C14 C15 C16 169(5) . . . . ?
C13 C14 C15 C16 0.0 . . . . ?
F4 C15 C16 F5 -2(6) . . . . ?
C14 C15 C16 F5 -178(5) . . . . ?
F4 C15 C16 C11 175(4) . . . . ?
C14 C15 C16 C11 0.0 . . . . ?
C12 C11 C16 F5 178(5) . . . . ?
C1 C11 C16 F5 13(5) . . . . ?
C12 C11 C16 C15 0.0 . . . . ?
C1 C11 C16 C15 -165(7) . . . . ?
N1 C5 C21 C23 34(6) . . . . ?
C4 C5 C21 C23 -137(4) . . . . ?
N1 C5 C21 C22 -89(5) . . . . ?
C4 C5 C21 C22 100(5) . . . . ?
N1 C5 C21 C24 155(4) . . . . ?
C4 C5 C21 C24 -16(5) . . . . ?
C5 C21 C22 C25 -177(3) . . . . ?
C23 C21 C22 C25 57(3) . . . . ?
C24 C21 C22 C25 -63(3) . . . . ?
C5 C21 C23 C27 179(3) . . . . ?
C22 C21 C23 C27 -59(3) . . . . ?
C24 C21 C23 C27 60(3) . . . . ?
C5 C21 C24 C29 176(3) . . . . ?
C23 C21 C24 C29 -59(3) . . . . ?
C22 C21 C24 C29 62(3) . . . . ?
C21 C22 C25 C26 -57(3) . . . . ?
C21 C22 C25 C30 61(3) . . . . ?
C22 C25 C26 C27 61(3) . . . . ?
C30 C25 C26 C27 -55(3) . . . . ?
C21 C23 C27 C28 -60(3) . . . . ?
C21 C23 C27 C26 60(3) . . . . ?
C25 C26 C27 C28 58(3) . . . . ?
C25 C26 C27 C23 -62(3) . . . . ?
C23 C27 C28 C29 58(3) . . . . ?
C26 C27 C28 C29 -60(3) . . . . ?
C21 C24 C29 C30 -60(3) . . . . ?
C21 C24 C29 C28 58(3) . . . . ?
C27 C28 C29 C30 61(3) . . . . ?
C27 C28 C29 C24 -57(3) . . . . ?
C24 C29 C30 C25 60(3) . . . . ?
C28 C29 C30 C25 -59(3) . . . . ?
C26 C25 C30 C29 58(3) . . . . ?
C22 C25 C30 C29 -60(3) . . . . ?
N2 C9 C31 C33 -164(5) . . . . ?
C8 C9 C31 C33 -8(6) . . . . ?
N2 C9 C31 C34 -43(6) . . . . ?
C8 C9 C31 C34 114(5) . . . . ?
N2 C9 C31 C32 76(5) . . . . ?
C8 C9 C31 C32 -127(5) . . . . ?
C9 C31 C32 C35 177(3) . . . . ?
C33 C31 C32 C35 57(3) . . . . ?
C34 C31 C32 C35 -63(3) . . . . ?
C9 C31 C33 C37 179(3) . . . . ?
C34 C31 C33 C37 58(3) . . . . ?
C32 C31 C33 C37 -62(3) . . . . ?
C9 C31 C34 C39 -179(3) . . . . ?
C33 C31 C34 C39 -57(3) . . . . ?
C32 C31 C34 C39 62(3) . . . . ?
C31 C32 C35 C36 -59(3) . . . . ?
C31 C32 C35 C40 60(3) . . . . ?
C32 C35 C36 C37 60(3) . . . . ?
C40 C35 C36 C37 -58(3) . . . . ?
C31 C33 C37 C38 -58(4) . . . . ?
C31 C33 C37 C36 62(3) . . . . ?
C35 C36 C37 C38 59(3) . . . . ?
C35 C36 C37 C33 -60(3) . . . . ?
C33 C37 C38 C39 60(3) . . . . ?
C36 C37 C38 C39 -57(3) . . . . ?
C37 C38 C39 C40 57(3) . . . . ?
C37 C38 C39 C34 -61(3) . . . . ?
C31 C34 C39 C40 -60(3) . . . . ?
C31 C34 C39 C38 58(3) . . . . ?
C38 C39 C40 C35 -59(3) . . . . ?
C34 C39 C40 C35 60(3) . . . . ?
C36 C35 C40 C39 61(3) . . . . ?
C32 C35 C40 C39 -61(3) . . . . ?
N2 Ni1 N3 C41 -103(8) . . . . ?
N1 Ni1 N3 C41 65(9) . . . . ?
Ni1 N3 C41 C43 61(9) . . . . ?
Ni1 N3 C41 C44 -179(7) . . . . ?
Ni1 N3 C41 C42 -60(9) . . . . ?
N3 C41 C42 C45 178(3) . . . . ?
C43 C41 C42 C45 59(3) . . . . ?
C44 C41 C42 C45 -61(3) . . . . ?
N3 C41 C43 C47 179(3) . . . . ?
C44 C41 C43 C47 59(3) . . . . ?
C42 C41 C43 C47 -59(3) . . . . ?
N3 C41 C44 C49 -178(3) . . . . ?
C43 C41 C44 C49 -59(3) . . . . ?
C42 C41 C44 C49 60(3) . . . . ?
C41 C42 C45 C46 -57(4) . . . . ?
C41 C42 C45 C50 59(3) . . . . ?
C42 C45 C46 C47 58(3) . . . . ?
C50 C45 C46 C47 -59(3) . . . . ?
C41 C43 C47 C48 -60(3) . . . . ?
C41 C43 C47 C46 60(3) . . . . ?
C45 C46 C47 C48 60(3) . . . . ?
C45 C46 C47 C43 -60(3) . . . . ?
C43 C47 C48 C49 62(3) . . . . ?
C46 C47 C48 C49 -57(3) . . . . ?
C47 C48 C49 C50 58(3) . . . . ?
C47 C48 C49 C44 -61(3) . . . . ?
C41 C44 C49 C50 -60(3) . . . . ?
C41 C44 C49 C48 58(4) . . . . ?
C48 C49 C50 C45 -59(3) . . . . ?
C44 C49 C50 C45 58(3) . . . . ?
C46 C45 C50 C49 60(3) . . . . ?
C42 C45 C50 C49 -58(3) . . . . ?
C6A C1A C2A C3A 158(3) . . . . ?
C11A C1A C2A C3A -6(5) . . . . ?
C6A C1A C2A N1A -5(5) . . . . ?
C11A C1A C2A N1A -169(2) . . . . ?
C5A N1A C2A C1A 167(3) . . . . ?
Ni1 N1A C2A C1A -25(4) . . . . ?
C5A N1A C2A C3A 1(3) . . . . ?
Ni1 N1A C2A C3A 169(2) . . . . ?
C1A C2A C3A C4A -168(3) . . . . ?
N1A C2A C3A C4A -4(4) . . . . ?
C2A C3A C4A C5A 4(4) . . . . ?
C2A N1A C5A C4A 1(3) . . . . ?
Ni1 N1A C5A C4A -164(2) . . . . ?
C2A N1A C5A C21A -174(3) . . . . ?
Ni1 N1A C5A C21A 21(5) . . . . ?
C3A C4A C5A N1A -4(4) . . . . ?
C3A C4A C5A C21A 171(3) . . . . ?
C2A C1A C6A N2A 3(5) . . . . ?
C11A C1A C6A N2A 165(3) . . . . ?
C2A C1A C6A C7A -158(3) . . . . ?
C11A C1A C6A C7A 4(4) . . . . ?
C9A N2A C6A C1A -171(2) . . . . ?
Ni1 N2A C6A C1A 28(3) . . . . ?
C9A N2A C6A C7A -7(3) . . . . ?
Ni1 N2A C6A C7A -167.6(16) . . . . ?
C1A C6A C7A C8A 168(3) . . . . ?
N2A C6A C7A C8A 5(3) . . . . ?
C6A C7A C8A C9A -2(3) . . . . ?
C6A N2A C9A C8A 6(3) . . . . ?
Ni1 N2A C9A C8A 163(2) . . . . ?
C6A N2A C9A C31A -178(2) . . . . ?
Ni1 N2A C9A C31A -20(4) . . . . ?
C7A C8A C9A N2A -2(3) . . . . ?
C7A C8A C9A C31A -179(2) . . . . ?
C2A C1A C11A C16A -85(5) . . . . ?
C6A C1A C11A C16A 110(5) . . . . ?
C2A C1A C11A C12A 105(5) . . . . ?
C6A C1A C11A C12A -60(6) . . . . ?
C16A C11A C12A F1A 169(5) . . . . ?
C1A C11A C12A F1A -21(6) . . . . ?
C16A C11A C12A C13A 9(6) . . . . ?
C1A C11A C12A C13A 180(5) . . . . ?
F1A C12A C13A F2A 4(6) . . . . ?
C11A C12A C13A F2A 164(4) . . . . ?
F1A C12A C13A C14A -163(2) . . . . ?
C11A C12A C13A C14A -4(5) . . . . ?
F2A C13A C14A C15A -174(4) . . . . ?
C12A C13A C14A C15A -5(5) . . . . ?
F2A C13A C14A F3A 23(5) . . . . ?
C12A C13A C14A F3A -168(3) . . . . ?
F3A C14A C15A F4A 0(4) . . . . ?
C13A C14A C15A F4A -164(3) . . . . ?
F3A C14A C15A C16A 172(3) . . . . ?
C13A C14A C15A C16A 7(4) . . . . ?
C12A C11A C16A F5A 170(4) . . . . ?
C1A C11A C16A F5A -1(7) . . . . ?
C12A C11A C16A C15A -7(7) . . . . ?
C1A C11A C16A C15A -178(4) . . . . ?
C14A C15A C16A C11A -1(6) . . . . ?
F4A C15A C16A C11A 170(4) . . . . ?
C14A C15A C16A F5A -179(3) . . . . ?
F4A C15A C16A F5A -7(5) . . . . ?
N1A C5A C21A C23A 50(3) . . . . ?
C4A C5A C21A C23A -124(3) . . . . ?
N1A C5A C21A C22A -70(3) . . . . ?
C4A C5A C21A C22A 116(3) . . . . ?
N1A C5A C21A C24A 168(3) . . . . ?
C4A C5A C21A C24A -7(4) . . . . ?
C5A C21A C22A C25A 175(2) . . . . ?
C23A C21A C22A C25A 55(2) . . . . ?
C24A C21A C22A C25A -62(2) . . . . ?
C5A C21A C23A C27A -179(2) . . . . ?
C22A C21A C23A C27A -57(2) . . . . ?
C24A C21A C23A C27A 62(2) . . . . ?
C5A C21A C24A C29A -179(2) . . . . ?
C23A C21A C24A C29A -61(2) . . . . ?
C22A C21A C24A C29A 57(2) . . . . ?
C21A C22A C25A C26A -57(2) . . . . ?
C21A C22A C25A C30A 60(2) . . . . ?
C22A C25A C26A C27A 59(3) . . . . ?
C30A C25A C26A C27A -56(2) . . . . ?
C21A C23A C27A C28A -60(2) . . . . ?
C21A C23A C27A C26A 59(2) . . . . ?
C25A C26A C27A C28A 59(2) . . . . ?
C25A C26A C27A C23A -59(2) . . . . ?
C23A C27A C28A C29A 55(2) . . . . ?
C26A C27A C28A C29A -63(2) . . . . ?
C21A C24A C29A C30A -58(2) . . . . ?
C21A C24A C29A C28A 61(2) . . . . ?
C27A C28A C29A C30A 64(2) . . . . ?
C27A C28A C29A C24A -58(2) . . . . ?
C24A C29A C30A C25A 60(2) . . . . ?
C28A C29A C30A C25A -62(2) . . . . ?
C26A C25A C30A C29A 59(2) . . . . ?
C22A C25A C30A C29A -59(2) . . . . ?
N2A C9A C31A C33A -155(2) . . . . ?
C8A C9A C31A C33A 20(3) . . . . ?
N2A C9A C31A C32A 84(3) . . . . ?
C8A C9A C31A C32A -100(3) . . . . ?
N2A C9A C31A C34A -36(3) . . . . ?
C8A C9A C31A C34A 140(3) . . . . ?
C9A C31A C32A C35A 179(2) . . . . ?
C33A C31A C32A C35A 58(3) . . . . ?
C34A C31A C32A C35A -59(2) . . . . ?
C9A C31A C33A C37A 180(2) . . . . ?
C32A C31A C33A C37A -59(2) . . . . ?
C34A C31A C33A C37A 58(2) . . . . ?
C9A C31A C34A C39A 179.8(19) . . . . ?
C33A C31A C34A C39A -60(2) . . . . ?
C32A C31A C34A C39A 58(2) . . . . ?
C31A C32A C35A C36A -59(3) . . . . ?
C31A C32A C35A C40A 62(2) . . . . ?
C32A C35A C36A C37A 60(3) . . . . ?
C40A C35A C36A C37A -59(2) . . . . ?
C31A C33A C37A C38A -59(3) . . . . ?
C31A C33A C37A C36A 60(2) . . . . ?
C35A C36A C37A C38A 59(3) . . . . ?
C35A C36A C37A C33A -60(3) . . . . ?
C33A C37A C38A C39A 60(3) . . . . ?
C36A C37A C38A C39A -59(3) . . . . ?
C37A C38A C39A C34A -60(3) . . . . ?
C37A C38A C39A C40A 59(3) . . . . ?
C31A C34A C39A C38A 60(2) . . . . ?
C31A C34A C39A C40A -60(2) . . . . ?
C38A C39A C40A C35A -57(2) . . . . ?
C34A C39A C40A C35A 61(2) . . . . ?
C36A C35A C40A C39A 59(2) . . . . ?
C32A C35A C40A C39A -62(2) . . . . ?
N2A Ni1 N3A C41A -107(6) . . . . ?
N1A Ni1 N3A C41A 56(7) . . . . ?
Ni1 N3A C41A C43A 99(6) . . . . ?
Ni1 N3A C41A C42A -21(7) . . . . ?
Ni1 N3A C41A C44A -141(6) . . . . ?
N3A C41A C42A C45A 177(2) . . . . ?
C43A C41A C42A C45A 59(2) . . . . ?
C44A C41A C42A C45A -60(2) . . . . ?
N3A C41A C43A C47A -179.7(17) . . . . ?
C42A C41A C43A C47A -59(2) . . . . ?
C44A C41A C43A C47A 60(2) . . . . ?
N3A C41A C44A C49A -178(2) . . . . ?
C43A C41A C44A C49A -60(2) . . . . ?
C42A C41A C44A C49A 59(2) . . . . ?
C41A C42A C45A C46A -57(2) . . . . ?
C41A C42A C45A C50A 60(2) . . . . ?
C42A C45A C46A C47A 57(2) . . . . ?
C50A C45A C46A C47A -60(2) . . . . ?
C41A C43A C47A C48A -60(2) . . . . ?
C41A C43A C47A C46A 58(2) . . . . ?
C45A C46A C47A C48A 61(2) . . . . ?
C45A C46A C47A C43A -58(2) . . . . ?
C43A C47A C48A C49A 61(2) . . . . ?
C46A C47A C48A C49A -57(2) . . . . ?
C47A C48A C49A C50A 58(2) . . . . ?
C47A C48A C49A C44A -61(2) . . . . ?
C41A C44A C49A C48A 59(2) . . . . ?
C41A C44A C49A C50A -62(2) . . . . ?
C48A C49A C50A C45A -56(2) . . . . ?
C44A C49A C50A C45A 63(2) . . . . ?
C46A C45A C50A C49A 56(2) . . . . ?
C42A C45A C50A C49A -61(2) . . . . ?

_refine_diff_density_max         0.532
_refine_diff_density_min         -0.762
_refine_diff_density_rms         0.084

####################################################################### 
# 
# 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_LNiPy
_database_code_depnum_ccdc_archive 'CCDC 1953730'
loop_
_audit_author_name
_audit_author_address
'Shao-Liang Zheng'
;Harvard Univerisity
United States of America
;
_audit_update_record             
;
2019-09-16 deposited with the CCDC.	2019-12-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H39 F5 N3 Ni'
_chemical_formula_weight         715.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.7017(3)
_cell_length_b                   15.1269(2)
_cell_length_c                   13.1410(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.571(2)
_cell_angle_gamma                90
_cell_volume                     3315.50(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      66.64

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             1492
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.374
_shelx_estimated_absorpt_T_min   0.596
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5853
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   SADBAS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'I/mS microfocus tube'
_diffrn_measurement_device_type  
;
Bruker D8 goniometer with CMOS area detector
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            42106
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.649
_diffrn_reflns_theta_max         66.787
_diffrn_reflns_theta_full        66.787
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.966
_reflns_number_total             5677
_reflns_number_gt                4658
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX3 v2016.1.0 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 8.35A (Bruker-AXS, 2015)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2015)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2015)'
_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. All non H-atoms were located in difference-Fourier maps, and then refined anisotropically. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0741P)²+1.3876P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5677
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0444
_refine_ls_wR_factor_ref         0.1266
_refine_ls_wR_factor_gt          0.1174
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.71715(2) 0.25993(2) 0.76149(3) 0.02434(13) Uani 1 1 d . . . . .
F1 F 0.73557(10) 0.62837(9) 0.71777(11) 0.0394(4) Uani 1 1 d . . . . .
F5 F 0.75383(9) 0.48337(9) 1.04317(11) 0.0370(3) Uani 1 1 d . . . . .
F4 F 0.77958(10) 0.63908(10) 1.14653(12) 0.0442(4) Uani 1 1 d . . . . .
F2 F 0.75272(10) 0.78518(9) 0.82080(13) 0.0456(4) Uani 1 1 d . . . . .
F3 F 0.77295(10) 0.79183(10) 1.03343(13) 0.0451(4) Uani 1 1 d . . . . .
N2 N 0.64781(11) 0.35789(11) 0.69756(14) 0.0229(4) Uani 1 1 d . . . . .
N1 N 0.81790(11) 0.32970(12) 0.81579(15) 0.0267(4) Uani 1 1 d . . . . .
N3 N 0.73150(11) 0.15196(12) 0.84789(16) 0.0273(4) Uani 1 1 d . . . . .
C9 C 0.57142(13) 0.36051(14) 0.62966(17) 0.0234(5) Uani 1 1 d . . . . .
C11 C 0.74464(13) 0.55085(15) 0.87753(18) 0.0270(5) Uani 1 1 d . . . . .
C31 C 0.53541(13) 0.28525(14) 0.55381(17) 0.0232(5) Uani 1 1 d . . . . .
C16 C 0.75562(14) 0.55704(16) 0.98654(19) 0.0299(5) Uani 1 1 d . . . . .
C6 C 0.66224(13) 0.43878(14) 0.75206(18) 0.0250(5) Uani 1 1 d . . . . .
C8 C 0.53516(14) 0.44273(15) 0.63933(18) 0.0277(5) Uani 1 1 d . . . . .
H8 H 0.4819 0.4606 0.5999 0.033 Uiso 1 1 calc R U . . .
C15 C 0.76790(14) 0.63637(17) 1.04107(19) 0.0322(5) Uani 1 1 d . . . . .
C12 C 0.74415(15) 0.62939(15) 0.82291(19) 0.0295(5) Uani 1 1 d . . . . .
C13 C 0.75417(15) 0.71022(16) 0.8753(2) 0.0329(5) Uani 1 1 d . . . . .
C1 C 0.73781(14) 0.46198(14) 0.82420(18) 0.0263(5) Uani 1 1 d . . . . .
C5 C 0.89729(14) 0.31519(16) 0.84284(19) 0.0307(5) Uani 1 1 d . . . . .
C33 C 0.55359(14) 0.19610(14) 0.61436(18) 0.0262(5) Uani 1 1 d . . . . .
H33A H 0.6123 0.1886 0.6477 0.031 Uiso 1 1 calc R U . . .
H33B H 0.5299 0.1958 0.6728 0.031 Uiso 1 1 calc R U . . .
C32 C 0.44398(13) 0.29511(15) 0.50314(18) 0.0264(5) Uani 1 1 d . . . . .
H32A H 0.4196 0.2957 0.5608 0.032 Uiso 1 1 calc R U . . .
H32B H 0.4311 0.3518 0.4635 0.032 Uiso 1 1 calc R U . . .
C45 C 0.75885(14) 0.16200(16) 0.95584(19) 0.0298(5) Uani 1 1 d . . . . .
H45 H 0.7772 0.2189 0.9841 0.036 Uiso 1 1 calc R U . . .
C2 C 0.80961(14) 0.41536(15) 0.85028(18) 0.0280(5) Uani 1 1 d . . . . .
C34 C 0.57204(14) 0.28270(16) 0.46294(19) 0.0290(5) Uani 1 1 d . . . . .
H34A H 0.5609 0.3392 0.4227 0.035 Uiso 1 1 calc R U . . .
H34B H 0.6309 0.2757 0.4947 0.035 Uiso 1 1 calc R U . . .
C38 C 0.42786(14) 0.13067(15) 0.4880(2) 0.0298(5) Uani 1 1 d . . . . .
H38A H 0.4041 0.1311 0.5463 0.036 Uiso 1 1 calc R U . . .
H38B H 0.4043 0.0807 0.4389 0.036 Uiso 1 1 calc R U . . .
C35 C 0.53718(15) 0.20607(16) 0.3850(2) 0.0322(5) Uani 1 1 d . . . . .
H35 H 0.5614 0.2059 0.3263 0.039 Uiso 1 1 calc R U . . .
C39 C 0.51896(14) 0.11909(15) 0.53663(19) 0.0288(5) Uani 1 1 d . . . . .
H39 H 0.5314 0.0620 0.5772 0.035 Uiso 1 1 calc R U . . .
C7 C 0.59164(14) 0.49113(15) 0.71624(18) 0.0283(5) Uani 1 1 d . . . . .
H7 H 0.5848 0.5487 0.7408 0.034 Uiso 1 1 calc R U . . .
C14 C 0.76538(15) 0.71334(17) 0.9836(2) 0.0345(6) Uani 1 1 d . . . . .
C37 C 0.40912(14) 0.21814(15) 0.42520(19) 0.0292(5) Uani 1 1 d . . . . .
H37 H 0.3497 0.2254 0.3926 0.035 Uiso 1 1 calc R U . . .
C4 C 0.94101(15) 0.39047(18) 0.8960(2) 0.0363(6) Uani 1 1 d . . . . .
H4 H 0.9977 0.3966 0.9223 0.044 Uiso 1 1 calc R U . . .
C40 C 0.55605(15) 0.11874(16) 0.4473(2) 0.0334(5) Uani 1 1 d . . . . .
H40A H 0.5342 0.0688 0.3974 0.040 Uiso 1 1 calc R U . . .
H40B H 0.6148 0.1110 0.4791 0.040 Uiso 1 1 calc R U . . .
C44 C 0.76182(15) 0.09475(18) 1.0281(2) 0.0375(6) Uani 1 1 d . . . . .
H44 H 0.7823 0.1051 1.1037 0.045 Uiso 1 1 calc R U . . .
C3 C 0.88695(14) 0.45197(17) 0.9024(2) 0.0339(5) Uani 1 1 d . . . . .
H3 H 0.8985 0.5086 0.9353 0.041 Uiso 1 1 calc R U . . .
C36 C 0.44621(16) 0.21719(16) 0.33560(19) 0.0337(6) Uani 1 1 d . . . . .
H36A H 0.4336 0.2732 0.2944 0.040 Uiso 1 1 calc R U . . .
H36B H 0.4233 0.1679 0.2852 0.040 Uiso 1 1 calc R U . . .
C21 C 0.93359(15) 0.23261(17) 0.8140(2) 0.0332(6) Uani 1 1 d . . . . .
C22 C 0.88394(16) 0.20354(18) 0.6984(2) 0.0373(6) Uani 1 1 d . . . . .
H22A H 0.8283 0.1905 0.6947 0.045 Uiso 1 1 calc R U . . .
H22B H 0.8822 0.2522 0.6472 0.045 Uiso 1 1 calc R U . . .
C23 C 0.93676(16) 0.15543(18) 0.8924(2) 0.0392(6) Uani 1 1 d . . . . .
H23A H 0.9698 0.1727 0.9666 0.047 Uiso 1 1 calc R U . . .
H23B H 0.8820 0.1421 0.8921 0.047 Uiso 1 1 calc R U . . .
C41 C 0.70637(18) 0.07094(17) 0.8104(2) 0.0445(7) Uani 1 1 d . . . . .
H41 H 0.6874 0.0618 0.7345 0.053 Uiso 1 1 calc R U . . .
C24 C 1.02025(16) 0.25150(19) 0.8176(2) 0.0414(6) Uani 1 1 d . . . . .
H24A H 1.0200 0.3008 0.7680 0.050 Uiso 1 1 calc R U . . .
H24B H 1.0533 0.2695 0.8916 0.050 Uiso 1 1 calc R U . . .
C29 C 0.97279(18) 0.0729(2) 0.8586(3) 0.0500(7) Uani 1 1 d . . . . .
H29 H 0.9739 0.0234 0.9095 0.060 Uiso 1 1 calc R U . . .
C26 C 1.00623(18) 0.1425(2) 0.6706(3) 0.0509(8) Uani 1 1 d . . . . .
H26A H 1.0300 0.0900 0.6480 0.061 Uiso 1 1 calc R U . . .
H26B H 1.0053 0.1914 0.6201 0.061 Uiso 1 1 calc R U . . .
C27 C 0.92072(17) 0.1215(2) 0.6660(2) 0.0456(7) Uani 1 1 d . . . . .
H27 H 0.8880 0.1036 0.5908 0.055 Uiso 1 1 calc R U . . .
C25 C 1.05701(17) 0.1689(2) 0.7845(3) 0.0510(8) Uani 1 1 d . . . . .
H25 H 1.1128 0.1825 0.7866 0.061 Uiso 1 1 calc R U . . .
C43 C 0.73460(18) 0.01273(19) 0.9884(3) 0.0497(7) Uani 1 1 d . . . . .
H43 H 0.7348 -0.0346 1.0359 0.060 Uiso 1 1 calc R U . . .
C42 C 0.7067(2) -0.00006(18) 0.8771(3) 0.0572(9) Uani 1 1 d . . . . .
H42 H 0.6882 -0.0565 0.8474 0.069 Uiso 1 1 calc R U . . .
C28 C 0.92146(18) 0.0465(2) 0.7442(3) 0.0495(7) Uani 1 1 d . . . . .
H28A H 0.8660 0.0338 0.7419 0.059 Uiso 1 1 calc R U . . .
H28B H 0.9435 -0.0078 0.7226 0.059 Uiso 1 1 calc R U . . .
C30 C 1.05898(18) 0.0933(2) 0.8619(3) 0.0561(8) Uani 1 1 d . . . . .
H30A H 1.0925 0.1100 0.9361 0.067 Uiso 1 1 calc R U . . .
H30B H 1.0827 0.0401 0.8406 0.067 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 N2 1.9281(18) . ?
Ni1 N3 1.9566(19) . ?
Ni1 N1 1.9878(19) . ?
F1 C12 1.339(3) . ?
F5 C16 1.346(3) . ?
F4 C15 1.332(3) . ?
F2 C13 1.337(3) . ?
F3 C14 1.341(3) . ?
N2 C9 1.348(3) . ?
N2 C6 1.397(3) . ?
N1 C5 1.347(3) . ?
N1 C2 1.397(3) . ?
N3 C41 1.340(3) . ?
N3 C45 1.345(3) . ?
C9 C8 1.425(3) . ?
C9 C31 1.507(3) . ?
C11 C16 1.383(3) . ?
C11 C12 1.387(3) . ?
C11 C1 1.502(3) . ?
C31 C32 1.537(3) . ?
C31 C34 1.538(3) . ?
C31 C33 1.544(3) . ?
C16 C15 1.377(3) . ?
C6 C1 1.401(3) . ?
C6 C7 1.420(3) . ?
C8 C7 1.371(3) . ?
C8 H8 0.9500 . ?
C15 C14 1.380(4) . ?
C12 C13 1.385(3) . ?
C13 C14 1.371(4) . ?
C1 C2 1.392(3) . ?
C5 C4 1.422(3) . ?
C5 C21 1.510(3) . ?
C33 C39 1.535(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C32 C37 1.537(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C45 C44 1.381(4) . ?
C45 H45 0.9500 . ?
C2 C3 1.422(3) . ?
C34 C35 1.533(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C38 C39 1.533(3) . ?
C38 C37 1.536(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C35 C36 1.530(3) . ?
C35 C40 1.531(3) . ?
C35 H35 1.0000 . ?
C39 C40 1.526(4) . ?
C39 H39 1.0000 . ?
C7 H7 0.9500 . ?
C37 C36 1.528(4) . ?
C37 H37 1.0000 . ?
C4 C3 1.357(4) . ?
C4 H4 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C44 C43 1.370(4) . ?
C44 H44 0.9500 . ?
C3 H3 0.9500 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C21 C22 1.543(3) . ?
C21 C24 1.545(3) . ?
C21 C23 1.546(4) . ?
C22 C27 1.527(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C29 1.533(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C41 C42 1.385(4) . ?
C41 H41 0.9500 . ?
C24 C25 1.537(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C29 C28 1.527(4) . ?
C29 C30 1.543(4) . ?
C29 H29 1.0000 . ?
C26 C25 1.519(4) . ?
C26 C27 1.528(4) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.528(4) . ?
C27 H27 1.0000 . ?
C25 C30 1.523(5) . ?
C25 H25 1.0000 . ?
C43 C42 1.391(5) . ?
C43 H43 0.9500 . ?
C42 H42 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ni1 N3 146.55(8) . . ?
N2 Ni1 N1 96.43(8) . . ?
N3 Ni1 N1 107.97(8) . . ?
C9 N2 C6 106.50(18) . . ?
C9 N2 Ni1 131.45(15) . . ?
C6 N2 Ni1 117.98(14) . . ?
C5 N1 C2 106.22(19) . . ?
C5 N1 Ni1 137.68(17) . . ?
C2 N1 Ni1 115.46(15) . . ?
C41 N3 C45 116.7(2) . . ?
C41 N3 Ni1 126.00(17) . . ?
C45 N3 Ni1 116.65(15) . . ?
N2 C9 C8 110.40(19) . . ?
N2 C9 C31 121.59(19) . . ?
C8 C9 C31 127.97(19) . . ?
C16 C11 C12 116.9(2) . . ?
C16 C11 C1 120.4(2) . . ?
C12 C11 C1 122.7(2) . . ?
C9 C31 C32 111.34(18) . . ?
C9 C31 C34 109.73(18) . . ?
C32 C31 C34 108.82(18) . . ?
C9 C31 C33 110.49(18) . . ?
C32 C31 C33 108.39(18) . . ?
C34 C31 C33 107.98(18) . . ?
F5 C16 C15 117.6(2) . . ?
F5 C16 C11 119.7(2) . . ?
C15 C16 C11 122.8(2) . . ?
N2 C6 C1 122.4(2) . . ?
N2 C6 C7 109.20(19) . . ?
C1 C6 C7 128.3(2) . . ?
C7 C8 C9 107.0(2) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
F4 C15 C16 120.7(2) . . ?
F4 C15 C14 120.6(2) . . ?
C16 C15 C14 118.7(2) . . ?
F1 C12 C13 118.3(2) . . ?
F1 C12 C11 120.2(2) . . ?
C13 C12 C11 121.5(2) . . ?
F2 C13 C14 119.8(2) . . ?
F2 C13 C12 120.4(2) . . ?
C14 C13 C12 119.7(2) . . ?
C2 C1 C6 128.7(2) . . ?
C2 C1 C11 114.5(2) . . ?
C6 C1 C11 116.7(2) . . ?
N1 C5 C4 110.3(2) . . ?
N1 C5 C21 124.2(2) . . ?
C4 C5 C21 125.4(2) . . ?
C39 C33 C31 110.62(18) . . ?
C39 C33 H33A 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C39 C33 H33B 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 108.1 . . ?
C37 C32 C31 110.16(18) . . ?
C37 C32 H32A 109.6 . . ?
C31 C32 H32A 109.6 . . ?
C37 C32 H32B 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
N3 C45 C44 124.0(2) . . ?
N3 C45 H45 118.0 . . ?
C44 C45 H45 118.0 . . ?
C1 C2 N1 125.2(2) . . ?
C1 C2 C3 125.0(2) . . ?
N1 C2 C3 109.2(2) . . ?
C35 C34 C31 110.97(19) . . ?
C35 C34 H34A 109.4 . . ?
C31 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C31 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
C39 C38 C37 109.27(19) . . ?
C39 C38 H38A 109.8 . . ?
C37 C38 H38A 109.8 . . ?
C39 C38 H38B 109.8 . . ?
C37 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
C36 C35 C40 109.4(2) . . ?
C36 C35 C34 109.3(2) . . ?
C40 C35 C34 109.2(2) . . ?
C36 C35 H35 109.7 . . ?
C40 C35 H35 109.7 . . ?
C34 C35 H35 109.7 . . ?
C40 C39 C38 110.10(19) . . ?
C40 C39 C33 109.63(19) . . ?
C38 C39 C33 108.70(19) . . ?
C40 C39 H39 109.5 . . ?
C38 C39 H39 109.5 . . ?
C33 C39 H39 109.5 . . ?
C8 C7 C6 106.9(2) . . ?
C8 C7 H7 126.6 . . ?
C6 C7 H7 126.6 . . ?
F3 C14 C13 119.6(2) . . ?
F3 C14 C15 120.0(2) . . ?
C13 C14 C15 120.4(2) . . ?
C36 C37 C38 109.6(2) . . ?
C36 C37 C32 109.90(19) . . ?
C38 C37 C32 109.16(19) . . ?
C36 C37 H37 109.4 . . ?
C38 C37 H37 109.4 . . ?
C32 C37 H37 109.4 . . ?
C3 C4 C5 107.5(2) . . ?
C3 C4 H4 126.3 . . ?
C5 C4 H4 126.3 . . ?
C39 C40 C35 109.61(19) . . ?
C39 C40 H40A 109.7 . . ?
C35 C40 H40A 109.7 . . ?
C39 C40 H40B 109.7 . . ?
C35 C40 H40B 109.7 . . ?
H40A C40 H40B 108.2 . . ?
C43 C44 C45 118.5(3) . . ?
C43 C44 H44 120.7 . . ?
C45 C44 H44 120.7 . . ?
C4 C3 C2 106.8(2) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
C37 C36 C35 109.70(19) . . ?
C37 C36 H36A 109.7 . . ?
C35 C36 H36A 109.7 . . ?
C37 C36 H36B 109.7 . . ?
C35 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C5 C21 C22 109.5(2) . . ?
C5 C21 C24 109.9(2) . . ?
C22 C21 C24 108.4(2) . . ?
C5 C21 C23 112.4(2) . . ?
C22 C21 C23 108.8(2) . . ?
C24 C21 C23 107.8(2) . . ?
C27 C22 C21 110.5(2) . . ?
C27 C22 H22A 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C27 C22 H22B 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
C29 C23 C21 110.4(2) . . ?
C29 C23 H23A 109.6 . . ?
C21 C23 H23A 109.6 . . ?
C29 C23 H23B 109.6 . . ?
C21 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
N3 C41 C42 123.1(3) . . ?
N3 C41 H41 118.4 . . ?
C42 C41 H41 118.4 . . ?
C25 C24 C21 110.5(2) . . ?
C25 C24 H24A 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 108.1 . . ?
C28 C29 C23 109.3(2) . . ?
C28 C29 C30 109.6(3) . . ?
C23 C29 C30 109.4(3) . . ?
C28 C29 H29 109.5 . . ?
C23 C29 H29 109.5 . . ?
C30 C29 H29 109.5 . . ?
C25 C26 C27 110.2(3) . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26B 109.6 . . ?
C27 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C22 C27 C26 109.2(2) . . ?
C22 C27 C28 108.9(2) . . ?
C26 C27 C28 110.1(3) . . ?
C22 C27 H27 109.6 . . ?
C26 C27 H27 109.6 . . ?
C28 C27 H27 109.6 . . ?
C26 C25 C30 109.5(3) . . ?
C26 C25 C24 109.0(2) . . ?
C30 C25 C24 109.8(3) . . ?
C26 C25 H25 109.5 . . ?
C30 C25 H25 109.5 . . ?
C24 C25 H25 109.5 . . ?
C44 C43 C42 118.8(3) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C41 C42 C43 118.8(3) . . ?
C41 C42 H42 120.6 . . ?
C43 C42 H42 120.6 . . ?
C29 C28 C27 109.6(2) . . ?
C29 C28 H28A 109.7 . . ?
C27 C28 H28A 109.7 . . ?
C29 C28 H28B 109.7 . . ?
C27 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C25 C30 C29 109.3(2) . . ?
C25 C30 H30A 109.8 . . ?
C29 C30 H30A 109.8 . . ?
C25 C30 H30B 109.8 . . ?
C29 C30 H30B 109.8 . . ?
H30A C30 H30B 108.3 . . ?

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
C6 N2 C9 C8 -0.2(2) . . . . ?
Ni1 N2 C9 C8 155.92(17) . . . . ?
C6 N2 C9 C31 177.62(19) . . . . ?
Ni1 N2 C9 C31 -26.2(3) . . . . ?
N2 C9 C31 C32 167.93(19) . . . . ?
C8 C9 C31 C32 -14.7(3) . . . . ?
N2 C9 C31 C34 -71.5(3) . . . . ?
C8 C9 C31 C34 105.9(3) . . . . ?
N2 C9 C31 C33 47.4(3) . . . . ?
C8 C9 C31 C33 -135.2(2) . . . . ?
C12 C11 C16 F5 177.7(2) . . . . ?
C1 C11 C16 F5 -5.2(3) . . . . ?
C12 C11 C16 C15 -1.8(4) . . . . ?
C1 C11 C16 C15 175.3(2) . . . . ?
C9 N2 C6 C1 -175.4(2) . . . . ?
Ni1 N2 C6 C1 24.6(3) . . . . ?
C9 N2 C6 C7 0.7(2) . . . . ?
Ni1 N2 C6 C7 -159.25(15) . . . . ?
N2 C9 C8 C7 -0.3(3) . . . . ?
C31 C9 C8 C7 -178.0(2) . . . . ?
F5 C16 C15 F4 1.7(3) . . . . ?
C11 C16 C15 F4 -178.8(2) . . . . ?
F5 C16 C15 C14 -176.3(2) . . . . ?
C11 C16 C15 C14 3.2(4) . . . . ?
C16 C11 C12 F1 178.5(2) . . . . ?
C1 C11 C12 F1 1.5(4) . . . . ?
C16 C11 C12 C13 0.0(4) . . . . ?
C1 C11 C12 C13 -177.1(2) . . . . ?
F1 C12 C13 F2 2.1(4) . . . . ?
C11 C12 C13 F2 -179.4(2) . . . . ?
F1 C12 C13 C14 -178.2(2) . . . . ?
C11 C12 C13 C14 0.4(4) . . . . ?
N2 C6 C1 C2 3.6(4) . . . . ?
C7 C6 C1 C2 -171.7(2) . . . . ?
N2 C6 C1 C11 -179.71(19) . . . . ?
C7 C6 C1 C11 5.0(3) . . . . ?
C16 C11 C1 C2 -73.0(3) . . . . ?
C12 C11 C1 C2 104.0(3) . . . . ?
C16 C11 C1 C6 109.9(2) . . . . ?
C12 C11 C1 C6 -73.2(3) . . . . ?
C2 N1 C5 C4 0.7(3) . . . . ?
Ni1 N1 C5 C4 -169.18(18) . . . . ?
C2 N1 C5 C21 -175.8(2) . . . . ?
Ni1 N1 C5 C21 14.4(4) . . . . ?
C9 C31 C33 C39 -178.45(19) . . . . ?
C32 C31 C33 C39 59.3(2) . . . . ?
C34 C31 C33 C39 -58.4(2) . . . . ?
C9 C31 C32 C37 179.29(18) . . . . ?
C34 C31 C32 C37 58.2(2) . . . . ?
C33 C31 C32 C37 -59.0(2) . . . . ?
C41 N3 C45 C44 -0.4(4) . . . . ?
Ni1 N3 C45 C44 170.66(19) . . . . ?
C6 C1 C2 N1 -6.9(4) . . . . ?
C11 C1 C2 N1 176.3(2) . . . . ?
C6 C1 C2 C3 163.2(2) . . . . ?
C11 C1 C2 C3 -13.5(3) . . . . ?
C5 N1 C2 C1 169.8(2) . . . . ?
Ni1 N1 C2 C1 -17.7(3) . . . . ?
C5 N1 C2 C3 -1.7(3) . . . . ?
Ni1 N1 C2 C3 170.78(15) . . . . ?
C9 C31 C34 C35 179.41(18) . . . . ?
C32 C31 C34 C35 -58.5(2) . . . . ?
C33 C31 C34 C35 58.9(2) . . . . ?
C31 C34 C35 C36 59.3(3) . . . . ?
C31 C34 C35 C40 -60.3(3) . . . . ?
C37 C38 C39 C40 -59.3(2) . . . . ?
C37 C38 C39 C33 60.8(2) . . . . ?
C31 C33 C39 C40 59.8(2) . . . . ?
C31 C33 C39 C38 -60.5(2) . . . . ?
C9 C8 C7 C6 0.7(3) . . . . ?
N2 C6 C7 C8 -0.9(3) . . . . ?
C1 C6 C7 C8 174.9(2) . . . . ?
F2 C13 C14 F3 1.5(4) . . . . ?
C12 C13 C14 F3 -178.3(2) . . . . ?
F2 C13 C14 C15 -179.3(2) . . . . ?
C12 C13 C14 C15 0.9(4) . . . . ?
F4 C15 C14 F3 -1.5(4) . . . . ?
C16 C15 C14 F3 176.5(2) . . . . ?
F4 C15 C14 C13 179.3(2) . . . . ?
C16 C15 C14 C13 -2.7(4) . . . . ?
C39 C38 C37 C36 59.3(2) . . . . ?
C39 C38 C37 C32 -61.1(2) . . . . ?
C31 C32 C37 C36 -59.6(2) . . . . ?
C31 C32 C37 C38 60.6(2) . . . . ?
N1 C5 C4 C3 0.6(3) . . . . ?
C21 C5 C4 C3 177.0(2) . . . . ?
C38 C39 C40 C35 59.6(2) . . . . ?
C33 C39 C40 C35 -59.9(2) . . . . ?
C36 C35 C40 C39 -59.7(2) . . . . ?
C34 C35 C40 C39 59.9(3) . . . . ?
N3 C45 C44 C43 -0.7(4) . . . . ?
C5 C4 C3 C2 -1.6(3) . . . . ?
C1 C2 C3 C4 -169.4(2) . . . . ?
N1 C2 C3 C4 2.1(3) . . . . ?
C38 C37 C36 C35 -60.1(2) . . . . ?
C32 C37 C36 C35 59.9(2) . . . . ?
C40 C35 C36 C37 60.1(2) . . . . ?
C34 C35 C36 C37 -59.3(3) . . . . ?
N1 C5 C21 C22 39.6(3) . . . . ?
C4 C5 C21 C22 -136.3(3) . . . . ?
N1 C5 C21 C24 158.5(2) . . . . ?
C4 C5 C21 C24 -17.4(3) . . . . ?
N1 C5 C21 C23 -81.5(3) . . . . ?
C4 C5 C21 C23 102.6(3) . . . . ?
C5 C21 C22 C27 178.5(2) . . . . ?
C24 C21 C22 C27 58.6(3) . . . . ?
C23 C21 C22 C27 -58.3(3) . . . . ?
C5 C21 C23 C29 179.1(2) . . . . ?
C22 C21 C23 C29 57.7(3) . . . . ?
C24 C21 C23 C29 -59.6(3) . . . . ?
C45 N3 C41 C42 0.8(4) . . . . ?
Ni1 N3 C41 C42 -169.2(2) . . . . ?
C5 C21 C24 C25 -178.0(2) . . . . ?
C22 C21 C24 C25 -58.4(3) . . . . ?
C23 C21 C24 C25 59.2(3) . . . . ?
C21 C23 C29 C28 -59.4(3) . . . . ?
C21 C23 C29 C30 60.6(3) . . . . ?
C21 C22 C27 C26 -59.9(3) . . . . ?
C21 C22 C27 C28 60.3(3) . . . . ?
C25 C26 C27 C22 60.6(3) . . . . ?
C25 C26 C27 C28 -58.9(3) . . . . ?
C27 C26 C25 C30 59.8(3) . . . . ?
C27 C26 C25 C24 -60.3(3) . . . . ?
C21 C24 C25 C26 59.7(3) . . . . ?
C21 C24 C25 C30 -60.3(3) . . . . ?
C45 C44 C43 C42 1.4(4) . . . . ?
N3 C41 C42 C43 -0.2(5) . . . . ?
C44 C43 C42 C41 -0.9(5) . . . . ?
C23 C29 C28 C27 61.0(3) . . . . ?
C30 C29 C28 C27 -59.0(3) . . . . ?
C22 C27 C28 C29 -61.3(3) . . . . ?
C26 C27 C28 C29 58.4(3) . . . . ?
C26 C25 C30 C29 -60.1(3) . . . . ?
C24 C25 C30 C29 59.5(3) . . . . ?
C28 C29 C30 C25 60.0(3) . . . . ?
C23 C29 C30 C25 -59.9(3) . . . . ?

_refine_diff_density_max         0.702
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.065

