# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_ed10s_0m
_database_code_depnum_ccdc_archive 'CCDC 2390120'
loop_
_audit_author_name
_audit_author_address
'Liviu Mirica'
;University of Illinois at Urbana Champaign
United States of America
;
_audit_update_record             
;
2024-12-30 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;
_audit_creation_date             2024-12-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        Me
_chemical_formula_moiety         'C17 H20 Br N3 Ni'
_chemical_formula_sum            'C17 H20 Br N3 Ni'
_chemical_formula_weight         404.98
_chemical_absolute_configuration .
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x, z+3/4'
'-x, -y, z+1/2'
'y, -x, z+1/4'

_cell_length_a                   9.3768(8)
_cell_length_b                   9.3768(8)
_cell_length_c                   18.877(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1659.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5959
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.43
_shelx_estimated_absorpt_T_max   0.888
_shelx_estimated_absorpt_T_min   0.397
_exptl_absorpt_coefficient_mu    3.576
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1492 before and 0.0699 after correction.
The Ratio of minimum to maximum transmission is 0.5181.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             824
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1.00 -1.00 0.00 0.0170
1.00 1.00 0.00 0.0120
-1.00 1.00 -1.00 0.0410
1.00 -1.00 1.00 0.0810
0.00 0.00 1.00 0.1560
0.00 1.00 0.00 0.0060
1.00 -1.00 -1.00 0.0680

_exptl_crystal_preparation       Fill
_exptl_crystal_recrystallization_method Fill
_exptl_crystal_size_max          0.317
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0614
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13329
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.328
_diffrn_reflns_theta_min         2.172
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.994
_reflns_number_gt                2598
_reflns_number_total             3016
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/4 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.487
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Flack x determined using 1071 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         3016
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0458P)²+1.9843P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1003
_refine_ls_wR_factor_ref         0.1034
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C15(H15A,H15B), C8(H8A,H8B), C10(H10A,H10B)
1.b Aromatic/amide H refined with riding coordinates:
 C13(H13), C5(H5), C4(H4), C11(H11), C6(H6), C12(H12)
1.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.09486(11) 0.32143(10) 0.09891(4) 0.0337(3) Uani 1 1 d . . . . .
Ni1 Ni -0.06266(12) 0.51705(13) 0.11411(5) 0.0251(3) Uani 1 1 d . . . . .
C3 C -0.0964(11) 0.6461(11) 0.2609(4) 0.028(2) Uani 1 1 d . . . . .
H3A H -0.084520 0.738085 0.285895 0.033 Uiso 1 1 calc R U . . .
H3B H -0.099511 0.569608 0.297005 0.033 Uiso 1 1 calc R U . . .
N2 N -0.0571(8) 0.7183(8) 0.0823(3) 0.0245(18) Uani 1 1 d . . . . .
C15 C -0.1949(12) 0.6409(12) -0.0185(5) 0.030(2) Uani 1 1 d . . . . .
H15A H -0.288152 0.667788 -0.039119 0.036 Uiso 1 1 calc R U . . .
H15B H -0.125867 0.630811 -0.057813 0.036 Uiso 1 1 calc R U . . .
C13 C -0.1842(12) 0.8993(12) 0.0208(5) 0.036(3) Uani 1 1 d . . . . .
H13 H -0.247566 0.925857 -0.016225 0.044 Uiso 1 1 calc R U . . .
C2 C -0.2369(11) 0.6478(10) 0.2207(5) 0.026(2) Uani 1 1 d . . . . .
C8 C -0.3546(11) 0.4838(11) 0.0509(5) 0.029(2) Uani 1 1 d . . . . .
H8A H -0.372458 0.381485 0.060339 0.035 Uiso 1 1 calc R U . . .
H8B H -0.428137 0.517910 0.017325 0.035 Uiso 1 1 calc R U . . .
C7 C -0.3656(10) 0.5674(10) 0.1199(4) 0.027(2) Uani 1 1 d . . . . .
C9 C -0.0062(10) 0.8163(10) 0.1284(4) 0.027(2) Uani 1 1 d . . . . .
N1 N 0.0288(8) 0.6223(8) 0.2138(4) 0.0239(17) Uani 1 1 d . . . . .
C5 C -0.4790(11) 0.7209(11) 0.2028(5) 0.030(2) Uani 1 1 d . . . . .
H5 H -0.561407 0.771439 0.217771 0.035 Uiso 1 1 calc R U . . .
C1 C -0.2428(10) 0.5648(9) 0.1604(4) 0.0196(19) Uani 1 1 d . . . . .
N3 N -0.2095(9) 0.5015(9) 0.0184(4) 0.0284(19) Uani 1 1 d . . . . .
C16 C 0.1411(11) 0.5459(12) 0.2518(5) 0.032(2) Uani 1 1 d . . . . .
H16A H 0.101303 0.459234 0.273022 0.048 Uiso 1 1 calc R U . . .
H16B H 0.180037 0.607162 0.289090 0.048 Uiso 1 1 calc R U . . .
H16C H 0.217203 0.519962 0.218592 0.048 Uiso 1 1 calc R U . . .
C4 C -0.3546(11) 0.7271(11) 0.2425(4) 0.027(2) Uani 1 1 d . . . . .
H4 H -0.349824 0.784423 0.283910 0.032 Uiso 1 1 calc R U . . .
C10 C 0.0849(11) 0.7571(11) 0.1868(4) 0.029(2) Uani 1 1 d . . . . .
H10A H 0.182899 0.741926 0.168749 0.035 Uiso 1 1 calc R U . . .
H10B H 0.089903 0.827160 0.225914 0.035 Uiso 1 1 calc R U . . .
C11 C -0.0370(12) 0.9602(11) 0.1195(5) 0.037(2) Uani 1 1 d . . . . .
H11 H 0.004589 1.029754 0.149731 0.044 Uiso 1 1 calc R U . . .
C17 C -0.1843(13) 0.3857(12) -0.0344(5) 0.038(3) Uani 1 1 d . . . . .
H17A H -0.088990 0.396609 -0.055045 0.057 Uiso 1 1 calc R U . . .
H17B H -0.256125 0.391720 -0.072036 0.057 Uiso 1 1 calc R U . . .
H17C H -0.191267 0.292774 -0.010935 0.057 Uiso 1 1 calc R U . . .
C6 C -0.4824(11) 0.6415(12) 0.1417(5) 0.031(2) Uani 1 1 d . . . . .
H6 H -0.567375 0.638295 0.114305 0.037 Uiso 1 1 calc R U . . .
C14 C -0.1454(11) 0.7582(11) 0.0303(4) 0.027(2) Uani 1 1 d . . . . .
C12 C -0.1290(13) 1.0003(11) 0.0661(5) 0.037(3) Uani 1 1 d . . . . .
H12 H -0.154260 1.097815 0.060529 0.044 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
Br1 Ni1 2.3724(15) . ?
Ni1 N2 1.981(8) . ?
Ni1 N1 2.292(7) . ?
Ni1 C1 1.954(9) . ?
Ni1 N3 2.276(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.520(13) . ?
C3 N1 1.489(12) . ?
N2 C9 1.353(12) . ?
N2 C14 1.338(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 N3 1.488(13) . ?
C15 C14 1.507(14) . ?
C13 H13 0.9500 . ?
C13 C14 1.383(14) . ?
C13 C12 1.378(16) . ?
C2 C1 1.381(13) . ?
C2 C4 1.392(14) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C7 1.523(13) . ?
C8 N3 1.502(13) . ?
C7 C1 1.382(12) . ?
C7 C6 1.361(14) . ?
C9 C10 1.499(13) . ?
C9 C11 1.391(14) . ?
N1 C16 1.461(12) . ?
N1 C10 1.461(13) . ?
C5 H5 0.9500 . ?
C5 C4 1.388(13) . ?
C5 C6 1.373(14) . ?
N3 C17 1.493(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C4 H4 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11 0.9500 . ?
C11 C12 1.379(15) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C6 H6 0.9500 . ?
C12 H12 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 Br1 133.1(2) . . ?
N2 Ni1 N1 80.2(3) . . ?
N2 Ni1 N3 80.6(3) . . ?
N1 Ni1 Br1 101.5(2) . . ?
C1 Ni1 Br1 140.3(3) . . ?
C1 Ni1 N2 86.6(3) . . ?
C1 Ni1 N1 81.8(3) . . ?
C1 Ni1 N3 81.2(3) . . ?
N3 Ni1 Br1 103.4(2) . . ?
N3 Ni1 N1 154.9(3) . . ?
H3A C3 H3B 107.8 . . ?
C2 C3 H3A 109.0 . . ?
C2 C3 H3B 109.0 . . ?
N1 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
N1 C3 C2 112.8(7) . . ?
C9 N2 Ni1 117.4(6) . . ?
C14 N2 Ni1 118.2(7) . . ?
C14 N2 C9 120.1(8) . . ?
H15A C15 H15B 107.8 . . ?
N3 C15 H15A 109.1 . . ?
N3 C15 H15B 109.1 . . ?
N3 C15 C14 112.6(7) . . ?
C14 C15 H15A 109.1 . . ?
C14 C15 H15B 109.1 . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.6(10) . . ?
C1 C2 C3 116.1(8) . . ?
C1 C2 C4 120.8(9) . . ?
C4 C2 C3 123.1(8) . . ?
H8A C8 H8B 108.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
N3 C8 C7 110.7(7) . . ?
C1 C7 C8 114.0(8) . . ?
C6 C7 C8 125.1(8) . . ?
C6 C7 C1 120.8(8) . . ?
N2 C9 C10 115.0(8) . . ?
N2 C9 C11 120.5(9) . . ?
C11 C9 C10 124.5(9) . . ?
C3 N1 Ni1 105.0(5) . . ?
C16 N1 Ni1 117.4(6) . . ?
C16 N1 C3 110.4(7) . . ?
C10 N1 Ni1 102.7(5) . . ?
C10 N1 C3 111.3(8) . . ?
C10 N1 C16 109.7(8) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C6 C5 C4 119.8(10) . . ?
C2 C1 Ni1 117.6(7) . . ?
C2 C1 C7 118.6(9) . . ?
C7 C1 Ni1 118.5(6) . . ?
C15 N3 Ni1 105.0(6) . . ?
C15 N3 C8 111.8(8) . . ?
C15 N3 C17 108.2(7) . . ?
C8 N3 Ni1 103.3(5) . . ?
C17 N3 Ni1 118.8(6) . . ?
C17 N3 C8 109.6(8) . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C4 H4 120.5 . . ?
C5 C4 C2 119.0(9) . . ?
C5 C4 H4 120.5 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
N1 C10 C9 111.8(8) . . ?
N1 C10 H10A 109.3 . . ?
N1 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
C9 C11 H11 120.5 . . ?
C12 C11 C9 118.9(10) . . ?
C12 C11 H11 120.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C7 C6 C5 120.8(9) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
N2 C14 C15 115.7(9) . . ?
N2 C14 C13 121.7(9) . . ?
C13 C14 C15 122.5(9) . . ?
C13 C12 C11 120.1(10) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N2 C9 C10 20.3(10) . . . . ?
Ni1 N2 C9 C11 -160.7(7) . . . . ?
Ni1 N2 C14 C15 -24.3(10) . . . . ?
Ni1 N2 C14 C13 157.9(7) . . . . ?
Ni1 N1 C10 C9 35.4(8) . . . . ?
C3 C2 C1 Ni1 -23.0(11) . . . . ?
C3 C2 C1 C7 -177.0(8) . . . . ?
C3 C2 C4 C5 -179.4(9) . . . . ?
C3 N1 C10 C9 -76.5(9) . . . . ?
N2 C9 C10 N1 -39.9(11) . . . . ?
N2 C9 C11 C12 4.9(14) . . . . ?
C2 C3 N1 Ni1 -21.3(9) . . . . ?
C2 C3 N1 C16 -148.8(8) . . . . ?
C2 C3 N1 C10 89.2(9) . . . . ?
C8 C7 C1 Ni1 20.4(10) . . . . ?
C8 C7 C1 C2 174.1(8) . . . . ?
C8 C7 C6 C5 -176.0(9) . . . . ?
C7 C8 N3 Ni1 34.3(8) . . . . ?
C7 C8 N3 C15 -78.2(9) . . . . ?
C7 C8 N3 C17 161.9(8) . . . . ?
C9 N2 C14 C15 179.6(8) . . . . ?
C9 N2 C14 C13 1.8(13) . . . . ?
C9 C11 C12 C13 -2.6(15) . . . . ?
N1 C3 C2 C1 30.2(12) . . . . ?
N1 C3 C2 C4 -150.0(9) . . . . ?
C1 C2 C4 C5 0.3(14) . . . . ?
C1 C7 C6 C5 3.1(15) . . . . ?
N3 C15 C14 N2 32.8(12) . . . . ?
N3 C15 C14 C13 -149.5(9) . . . . ?
N3 C8 C7 C1 -38.3(11) . . . . ?
N3 C8 C7 C6 140.8(9) . . . . ?
C16 N1 C10 C9 161.0(7) . . . . ?
C4 C2 C1 Ni1 157.3(7) . . . . ?
C4 C2 C1 C7 3.3(13) . . . . ?
C4 C5 C6 C7 0.7(15) . . . . ?
C10 C9 C11 C12 -176.3(10) . . . . ?
C11 C9 C10 N1 141.2(9) . . . . ?
C6 C7 C1 Ni1 -158.8(8) . . . . ?
C6 C7 C1 C2 -5.0(14) . . . . ?
C6 C5 C4 C2 -2.3(14) . . . . ?
C14 N2 C9 C10 176.6(8) . . . . ?
C14 N2 C9 C11 -4.5(13) . . . . ?
C14 C15 N3 Ni1 -23.6(9) . . . . ?
C14 C15 N3 C8 87.8(10) . . . . ?
C14 C15 N3 C17 -151.4(9) . . . . ?
C14 C13 C12 C11 0.1(16) . . . . ?
C12 C13 C14 N2 0.4(15) . . . . ?
C12 C13 C14 C15 -177.2(9) . . . . ?

_olex2_exptl_crystal_mounting_method Fill
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ed45x
_database_code_depnum_ccdc_archive 'CCDC 2390123'
loop_
_audit_author_name
_audit_author_address
'Liviu Mirica'
;University of Illinois at Urbana Champaign
United States of America
;
_audit_update_record             
;
2024-11-23 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;
_audit_creation_date             2024-10-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H21 Cl2 N3 Ni, C2 H3 N'
_chemical_formula_sum            'C19 H24 Cl2 N4 Ni'
_chemical_formula_weight         438.03
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   15.6090(4)
_cell_length_b                   8.7670(2)
_cell_length_c                   14.6494(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2004.68(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    26085
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.31
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.657
_shelx_estimated_absorpt_T_min   0.422
_exptl_absorpt_coefficient_mu    1.245
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6261
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0897 before and 0.0429 after correction.
The Ratio of minimum to maximum transmission is 0.8396.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 0.00 0.1750
0.00 1.00 -1.00 0.1820
1.00 -2.00 -3.00 0.2750
2.00 3.00 1.00 0.1690
-2.00 -3.00 -1.00 0.1910
3.00 2.00 -2.00 0.1890
0.00 1.00 2.00 0.3290
3.00 1.00 0.00 0.0990
-2.00 -1.00 -1.00 0.2000
-3.00 1.00 -1.00 0.2470
-1.00 1.00 3.00 0.3640
3.00 -1.00 1.00 0.0940
2.00 -1.00 0.00 0.0550
-2.00 -2.00 1.00 0.2190
-3.00 -1.00 1.00 0.2460
-3.00 0.00 -1.00 0.2100
-3.00 0.00 -2.00 0.2400
0.00 -1.00 5.00 0.3730

_exptl_crystal_size_max          0.838
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.368
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0159
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            33927
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.311
_diffrn_reflns_theta_min         2.323
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4939
_reflns_number_total             4996
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.265
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 2326 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.007(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4996
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0191
_refine_ls_R_factor_gt           0.0188
_refine_ls_restrained_S_all      1.072
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+0.6494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0475
_refine_ls_wR_factor_ref         0.0477
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C8(H8A,H8B), C15(H15A,H15B)
1.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C12(H12), C11(H11), C10(H10), C3(H3)
1.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.43554(2) 0.18814(3) 0.57899(2) 0.01369(6) Uani 1 1 d . . . . .
Cl2 Cl 0.34506(3) -0.01973(6) 0.55661(3) 0.02221(11) Uani 1 1 d . . . . .
Cl1 Cl 0.45389(4) 0.15806(6) 0.73453(3) 0.02481(11) Uani 1 1 d . . . . .
N1 N 0.43076(10) 0.2412(2) 0.44683(11) 0.0126(3) Uani 1 1 d . . . . .
N2 N 0.56187(11) 0.0984(2) 0.53177(11) 0.0163(3) Uani 1 1 d . . . . .
N3 N 0.34348(10) 0.38426(18) 0.58360(13) 0.0177(3) Uani 1 1 d . . . . .
C6 C 0.47267(14) 0.5329(2) 0.55930(14) 0.0185(4) Uani 1 1 d . . . . .
C1 C 0.53186(12) 0.4213(2) 0.58445(16) 0.0179(3) Uani 1 1 d . . . . .
H1 H 0.5240(18) 0.371(3) 0.6402(18) 0.021 Uiso 1 1 d . U . . .
C16 C 0.58776(14) -0.0437(2) 0.57837(18) 0.0241(4) Uani 1 1 d . . . . .
H16A H 0.593745 -0.024423 0.643954 0.036 Uiso 1 1 calc R U . . .
H16B H 0.642656 -0.078861 0.553641 0.036 Uiso 1 1 calc R U . . .
H16C H 0.544041 -0.122241 0.568442 0.036 Uiso 1 1 calc R U . . .
C9 C 0.37255(12) 0.3416(2) 0.41759(14) 0.0154(4) Uani 1 1 d . . . . .
C14 C 0.54771(13) 0.0660(2) 0.43344(14) 0.0175(4) Uani 1 1 d . . . . .
H14A H 0.523062 -0.037508 0.426820 0.021 Uiso 1 1 calc R U . . .
H14B H 0.603478 0.067429 0.401268 0.021 Uiso 1 1 calc R U . . .
C5 C 0.48684(15) 0.6145(2) 0.47916(16) 0.0214(4) Uani 1 1 d . . . . .
H5 H 0.4411(18) 0.688(3) 0.462(2) 0.026 Uiso 1 1 d . U . . .
C13 C 0.48853(13) 0.1799(2) 0.38966(14) 0.0144(4) Uani 1 1 d . . . . .
C8 C 0.30974(13) 0.3957(3) 0.48913(15) 0.0203(4) Uani 1 1 d . . . . .
H8A H 0.294518 0.503218 0.476451 0.024 Uiso 1 1 calc R U . . .
H8B H 0.256704 0.334217 0.484482 0.024 Uiso 1 1 calc R U . . .
C4 C 0.55639(14) 0.5786(3) 0.42368(16) 0.0227(4) Uani 1 1 d . . . . .
H4 H 0.568928 0.639899 0.371920 0.027 Uiso 1 1 calc R U . . .
C12 C 0.48814(13) 0.2164(2) 0.29730(13) 0.0169(4) Uani 1 1 d . . . . .
H12 H 0.528359 0.171799 0.256600 0.020 Uiso 1 1 calc R U . . .
C11 C 0.42746(14) 0.3197(2) 0.26616(15) 0.0194(4) Uani 1 1 d . . . . .
H11 H 0.425722 0.346060 0.203289 0.023 Uiso 1 1 calc R U . . .
C10 C 0.36902(13) 0.3850(2) 0.32659(14) 0.0181(4) Uani 1 1 d . . . . .
H10 H 0.327922 0.457126 0.306034 0.022 Uiso 1 1 calc R U . . .
C17 C 0.27145(15) 0.3591(3) 0.64767(16) 0.0258(5) Uani 1 1 d . . . . .
H17A H 0.241558 0.264653 0.631437 0.039 Uiso 1 1 calc R U . . .
H17B H 0.231478 0.445108 0.643918 0.039 Uiso 1 1 calc R U . . .
H17C H 0.293656 0.351021 0.710056 0.039 Uiso 1 1 calc R U . . .
C2 C 0.59501(13) 0.3720(2) 0.52443(14) 0.0181(4) Uani 1 1 d . . . . .
N4 N 0.25035(18) 0.7096(3) 0.28338(18) 0.0416(6) Uani 1 1 d . . . . .
C3 C 0.60767(14) 0.4528(3) 0.44383(15) 0.0209(4) Uani 1 1 d . . . . .
H3 H 0.651308 0.422281 0.402480 0.025 Uiso 1 1 calc R U . . .
C15 C 0.63156(13) 0.2159(2) 0.54421(17) 0.0214(4) Uani 1 1 d . . . . .
H15A H 0.679670 0.194221 0.502122 0.026 Uiso 1 1 calc R U . . .
H15B H 0.653565 0.212137 0.607556 0.026 Uiso 1 1 calc R U . . .
C7 C 0.38908(15) 0.5296(3) 0.61008(16) 0.0225(4) Uani 1 1 d . . . . .
H7A H 0.3485(17) 0.608(3) 0.598(2) 0.027 Uiso 1 1 d . U . . .
H7B H 0.3959(18) 0.522(3) 0.675(2) 0.027 Uiso 1 1 d . U . . .
C18 C 0.27006(18) 1.0012(3) 0.30717(19) 0.0357(6) Uani 1 1 d . . . . .
H18A H 0.219681 1.054423 0.283096 0.054 Uiso 1 1 calc R U . . .
H18B H 0.321427 1.036470 0.275002 0.054 Uiso 1 1 calc R U . . .
H18C H 0.275846 1.022854 0.372514 0.054 Uiso 1 1 calc R U . . .
C19 C 0.25996(16) 0.8368(3) 0.29359(17) 0.0284(5) 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 Cl2 2.3288(5) . ?
Ni1 Cl1 2.3115(6) . ?
Ni1 N1 1.9926(17) . ?
Ni1 N2 2.2329(17) . ?
Ni1 N3 2.2418(16) . ?
N1 C9 1.336(3) . ?
N1 C13 1.343(3) . ?
N2 C16 1.477(3) . ?
N2 C14 1.485(2) . ?
N2 C15 1.509(3) . ?
N3 C8 1.484(3) . ?
N3 C17 1.481(3) . ?
N3 C7 1.510(3) . ?
C6 C1 1.395(3) . ?
C6 C5 1.393(3) . ?
C6 C7 1.502(3) . ?
C1 H1 0.94(3) . ?
C1 C2 1.390(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C9 C8 1.511(3) . ?
C9 C10 1.387(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.504(3) . ?
C5 H5 0.99(3) . ?
C5 C4 1.392(3) . ?
C13 C12 1.390(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C3 1.394(3) . ?
C12 H12 0.9500 . ?
C12 C11 1.388(3) . ?
C11 H11 0.9500 . ?
C11 C10 1.394(3) . ?
C10 H10 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C2 C3 1.391(3) . ?
C2 C15 1.511(3) . ?
N4 C19 1.136(3) . ?
C3 H3 0.9500 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C7 H7A 0.95(3) . ?
C7 H7B 0.97(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C19 1.463(3) . ?

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
Cl1 Ni1 Cl2 97.16(2) . . ?
N1 Ni1 Cl2 91.33(5) . . ?
N1 Ni1 Cl1 171.51(5) . . ?
N1 Ni1 N2 79.30(6) . . ?
N1 Ni1 N3 79.98(7) . . ?
N2 Ni1 Cl2 102.49(5) . . ?
N2 Ni1 Cl1 98.96(5) . . ?
N2 Ni1 N3 147.74(6) . . ?
N3 Ni1 Cl2 102.46(4) . . ?
N3 Ni1 Cl1 97.89(5) . . ?
C9 N1 Ni1 119.41(14) . . ?
C9 N1 C13 121.37(17) . . ?
C13 N1 Ni1 119.16(14) . . ?
C16 N2 Ni1 113.30(13) . . ?
C16 N2 C14 109.11(17) . . ?
C16 N2 C15 108.83(16) . . ?
C14 N2 Ni1 103.68(12) . . ?
C14 N2 C15 110.81(17) . . ?
C15 N2 Ni1 111.02(13) . . ?
C8 N3 Ni1 104.54(12) . . ?
C8 N3 C7 110.49(17) . . ?
C17 N3 Ni1 113.05(13) . . ?
C17 N3 C8 109.37(17) . . ?
C17 N3 C7 108.69(17) . . ?
C7 N3 Ni1 110.65(12) . . ?
C1 C6 C7 115.52(19) . . ?
C5 C6 C1 118.6(2) . . ?
C5 C6 C7 124.4(2) . . ?
C6 C1 H1 118.4(17) . . ?
C2 C1 C6 121.4(2) . . ?
C2 C1 H1 119.8(17) . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C9 C8 115.18(18) . . ?
N1 C9 C10 121.05(19) . . ?
C10 C9 C8 123.69(18) . . ?
N2 C14 H14A 109.2 . . ?
N2 C14 H14B 109.2 . . ?
N2 C14 C13 112.19(16) . . ?
H14A C14 H14B 107.9 . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C6 C5 H5 115.5(18) . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5 124.2(18) . . ?
N1 C13 C14 114.35(17) . . ?
N1 C13 C12 120.79(19) . . ?
C12 C13 C14 124.77(18) . . ?
N3 C8 C9 113.28(16) . . ?
N3 C8 H8A 108.9 . . ?
N3 C8 H8B 108.9 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C13 C12 H12 120.9 . . ?
C11 C12 C13 118.23(19) . . ?
C11 C12 H12 120.9 . . ?
C12 C11 H11 119.8 . . ?
C12 C11 C10 120.38(19) . . ?
C10 C11 H11 119.8 . . ?
C9 C10 C11 118.15(19) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 H10 120.9 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C1 C2 C3 118.7(2) . . ?
C1 C2 C15 115.34(19) . . ?
C3 C2 C15 124.8(2) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 C4 120.0(2) . . ?
C2 C3 H3 120.0 . . ?
N2 C15 C2 108.84(16) . . ?
N2 C15 H15A 109.9 . . ?
N2 C15 H15B 109.9 . . ?
C2 C15 H15A 109.9 . . ?
C2 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N3 C7 H7A 104.2(17) . . ?
N3 C7 H7B 104.4(17) . . ?
C6 C7 N3 107.36(16) . . ?
C6 C7 H7A 118.0(17) . . ?
C6 C7 H7B 113.3(17) . . ?
H7A C7 H7B 108(2) . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
N4 C19 C18 178.6(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
Ni1 N1 C9 C8 -5.1(2) . . . . ?
Ni1 N1 C9 C10 177.98(15) . . . . ?
Ni1 N1 C13 C14 4.4(2) . . . . ?
Ni1 N1 C13 C12 -178.85(14) . . . . ?
Ni1 N2 C14 C13 35.37(19) . . . . ?
Ni1 N2 C15 C2 -36.6(2) . . . . ?
Ni1 N3 C8 C9 -29.2(2) . . . . ?
Ni1 N3 C7 C6 42.2(2) . . . . ?
N1 C9 C8 N3 25.0(3) . . . . ?
N1 C9 C10 C11 0.6(3) . . . . ?
N1 C13 C12 C11 1.1(3) . . . . ?
N2 C14 C13 N1 -29.1(2) . . . . ?
N2 C14 C13 C12 154.29(19) . . . . ?
C6 C1 C2 C3 10.4(3) . . . . ?
C6 C1 C2 C15 -157.54(18) . . . . ?
C6 C5 C4 C3 5.5(3) . . . . ?
C1 C6 C5 C4 3.3(3) . . . . ?
C1 C6 C7 N3 -66.7(2) . . . . ?
C1 C2 C3 C4 -1.3(3) . . . . ?
C1 C2 C15 N2 65.0(2) . . . . ?
C16 N2 C14 C13 156.39(17) . . . . ?
C16 N2 C15 C2 -161.99(18) . . . . ?
C9 N1 C13 C14 -178.45(17) . . . . ?
C9 N1 C13 C12 -1.6(3) . . . . ?
C14 N2 C15 C2 78.0(2) . . . . ?
C14 C13 C12 C11 177.53(19) . . . . ?
C5 C6 C1 C2 -11.5(3) . . . . ?
C5 C6 C7 N3 99.0(2) . . . . ?
C5 C4 C3 C2 -6.6(3) . . . . ?
C13 N1 C9 C8 177.69(17) . . . . ?
C13 N1 C9 C10 0.8(3) . . . . ?
C13 C12 C11 C10 0.3(3) . . . . ?
C8 N3 C7 C6 -73.1(2) . . . . ?
C8 C9 C10 C11 -176.03(19) . . . . ?
C12 C11 C10 C9 -1.1(3) . . . . ?
C10 C9 C8 N3 -158.14(19) . . . . ?
C17 N3 C8 C9 -150.50(18) . . . . ?
C17 N3 C7 C6 166.85(18) . . . . ?
C3 C2 C15 N2 -102.1(2) . . . . ?
C15 N2 C14 C13 -83.8(2) . . . . ?
C15 C2 C3 C4 165.5(2) . . . . ?
C7 N3 C8 C9 89.9(2) . . . . ?
C7 C6 C1 C2 155.14(19) . . . . ?
C7 C6 C5 C4 -162.0(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ed01t_0m
_database_code_depnum_ccdc_archive 'CCDC 2390122'
loop_
_audit_author_name
_audit_author_address
'Liviu Mirica'
;University of Illinois at Urbana Champaign
United States of America
;
_audit_update_record             
;
2024-11-23 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;
_audit_creation_date             2024-10-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H26 N5 Ni, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C23 H29 F12 N6 Ni P2'
_chemical_formula_weight         738.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   10.2675(3)
_cell_length_b                   18.8199(5)
_cell_length_c                   15.6377(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.2359(8)
_cell_angle_gamma                90
_cell_volume                     2997.66(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36999
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.640
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1294 before and 0.0494 after correction.
The Ratio of minimum to maximum transmission is 0.8713.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1500
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.0070
-1.00 0.00 0.00 0.0220
0.00 1.00 1.00 0.0500
0.00 -1.00 -1.00 0.0750
0.00 -1.00 1.00 0.1940
0.00 0.00 -1.00 0.1690
0.00 1.00 -1.00 0.2700

_exptl_crystal_size_max          0.572
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.044
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0157
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            72080
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.409
_diffrn_reflns_theta_min         1.999
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5717
_reflns_number_total             6147
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.508
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0353
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0337P)²+4.4487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0872
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C8(H8A,H8B), C14(H14A,H14B), C15(H15A,H15B)
1.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12)
1.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C21(H21A,H21B,
 H21C), C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.17403(2) 0.11961(2) 0.76625(2) 0.01776(8) Uani 1 1 d . . . . .
P1 P 0.23327(5) 0.46335(3) 0.64189(4) 0.02206(13) Uani 1 1 d . . . . .
P2 P 0.87867(7) 0.14800(3) 0.42205(4) 0.03093(15) Uani 1 1 d . . . . .
F1 F 0.33900(13) 0.44073(8) 0.72139(9) 0.0343(3) Uani 1 1 d . . . . .
F2 F 0.20503(17) 0.53564(8) 0.68981(10) 0.0407(4) Uani 1 1 d . . . . .
F3 F 0.12686(14) 0.48497(8) 0.56218(9) 0.0357(3) Uani 1 1 d . . . . .
F4 F 0.26052(16) 0.39107(7) 0.59322(9) 0.0376(3) Uani 1 1 d . . . . .
F5 F 0.34425(14) 0.50238(8) 0.59657(9) 0.0367(3) Uani 1 1 d . . . . .
F6 F 0.12196(13) 0.42445(8) 0.68731(10) 0.0363(3) Uani 1 1 d . . . . .
F7 F 0.81276(19) 0.21427(11) 0.37096(12) 0.0623(5) Uani 1 1 d . . . . .
F8 F 0.84818(17) 0.18280(9) 0.51067(9) 0.0445(4) Uani 1 1 d . . . . .
F9 F 0.9512(3) 0.08559(12) 0.47557(15) 0.0894(9) Uani 1 1 d . . . . .
F10 F 0.9109(2) 0.11435(10) 0.33412(12) 0.0607(5) Uani 1 1 d . . . . .
F11 F 0.7412(2) 0.10951(14) 0.41524(14) 0.0834(8) Uani 1 1 d . . . . .
F12 F 1.01527(17) 0.19014(11) 0.42905(10) 0.0525(5) Uani 1 1 d . . . . .
N1 N 0.32333(18) 0.16516(10) 0.83198(11) 0.0230(4) Uani 1 1 d . . . . .
N2 N 0.15112(19) 0.22261(10) 0.70651(12) 0.0250(4) Uani 1 1 d . . . . .
N3 N 0.26855(17) 0.02587(9) 0.82139(11) 0.0195(4) Uani 1 1 d . . . . .
N4 N 0.02849(18) 0.07126(10) 0.69338(11) 0.0230(4) Uani 1 1 d . . . . .
N5 N 0.06262(18) 0.13504(10) 0.85990(12) 0.0226(4) Uani 1 1 d . . . . .
N6 N 0.6514(5) 0.30285(19) 0.6346(3) 0.1038(16) Uani 1 1 d . . . . .
C1 C 0.2892(2) 0.10465(12) 0.68015(14) 0.0226(4) Uani 1 1 d . . . . .
C2 C 0.2888(2) 0.15584(14) 0.61825(15) 0.0313(5) Uani 1 1 d . . . . .
C3 C 0.3741(3) 0.14590(16) 0.55681(17) 0.0419(6) Uani 1 1 d . . . . .
H3 H 0.375985 0.179295 0.511423 0.050 Uiso 1 1 calc R U . . .
C4 C 0.4566(3) 0.08693(17) 0.56198(17) 0.0429(7) Uani 1 1 d . . . . .
H4 H 0.515902 0.080936 0.520547 0.051 Uiso 1 1 calc R U . . .
C5 C 0.4535(2) 0.03684(15) 0.62669(16) 0.0346(5) Uani 1 1 d . . . . .
H5 H 0.508874 -0.003746 0.628895 0.042 Uiso 1 1 calc R U . . .
C6 C 0.3686(2) 0.04659(13) 0.68842(14) 0.0260(5) Uani 1 1 d . . . . .
C7 C 0.3491(2) -0.00582(12) 0.75735(14) 0.0255(5) Uani 1 1 d . . . . .
H7A H 0.435592 -0.020647 0.787256 0.031 Uiso 1 1 calc R U . . .
H7B H 0.304281 -0.048538 0.731012 0.031 Uiso 1 1 calc R U . . .
C8 C 0.3530(2) 0.05120(12) 0.90011(14) 0.0242(4) Uani 1 1 d . . . . .
H8A H 0.428784 0.018756 0.913039 0.029 Uiso 1 1 calc R U . . .
H8B H 0.301941 0.050254 0.949761 0.029 Uiso 1 1 calc R U . . .
C9 C 0.4019(2) 0.12531(12) 0.88827(13) 0.0219(4) Uani 1 1 d . . . . .
C10 C 0.5114(2) 0.15547(13) 0.93485(15) 0.0279(5) Uani 1 1 d . . . . .
H10 H 0.566197 0.128307 0.976085 0.033 Uiso 1 1 calc R U . . .
C11 C 0.5396(2) 0.22610(14) 0.92021(15) 0.0308(5) Uani 1 1 d . . . . .
H11 H 0.615136 0.247450 0.951193 0.037 Uiso 1 1 calc R U . . .
C12 C 0.4585(2) 0.26594(13) 0.86063(15) 0.0298(5) Uani 1 1 d . . . . .
H12 H 0.478636 0.314136 0.849865 0.036 Uiso 1 1 calc R U . . .
C13 C 0.3474(2) 0.23407(12) 0.81704(14) 0.0252(5) Uani 1 1 d . . . . .
C14 C 0.2433(3) 0.27215(14) 0.75806(17) 0.0405(6) Uani 1 1 d . . . . .
H14A H 0.192800 0.303271 0.792883 0.049 Uiso 1 1 calc R U . . .
H14B H 0.286095 0.302773 0.718297 0.049 Uiso 1 1 calc R U . . .
C15 C 0.1871(3) 0.21284(14) 0.61768(15) 0.0319(5) Uani 1 1 d . . . . .
H15A H 0.221752 0.257966 0.597122 0.038 Uiso 1 1 calc R U . . .
H15B H 0.108137 0.199525 0.577863 0.038 Uiso 1 1 calc R U . . .
C16 C 0.0155(3) 0.25132(13) 0.70120(16) 0.0343(6) Uani 1 1 d . . . . .
H16A H -0.045158 0.219278 0.666555 0.051 Uiso 1 1 calc R U . . .
H16B H 0.012307 0.298384 0.674209 0.051 Uiso 1 1 calc R U . . .
H16C H -0.009965 0.255217 0.759337 0.051 Uiso 1 1 calc R U . . .
C17 C 0.1776(2) -0.02921(12) 0.84754(15) 0.0265(5) Uani 1 1 d . . . . .
H17A H 0.124582 -0.008925 0.889381 0.040 Uiso 1 1 calc R U . . .
H17B H 0.228566 -0.069417 0.873783 0.040 Uiso 1 1 calc R U . . .
H17C H 0.119845 -0.045589 0.796704 0.040 Uiso 1 1 calc R U . . .
C18 C -0.0552(2) 0.03996(12) 0.65726(14) 0.0239(4) Uani 1 1 d . . . . .
C19 C -0.1644(2) -0.00037(14) 0.61252(16) 0.0325(5) Uani 1 1 d . . . . .
H19A H -0.226405 0.032259 0.579933 0.049 Uiso 1 1 calc R U . . .
H19B H -0.209085 -0.026307 0.654698 0.049 Uiso 1 1 calc R U . . .
H19C H -0.131059 -0.034169 0.572830 0.049 Uiso 1 1 calc R U . . .
C20 C -0.0010(2) 0.13912(11) 0.91433(14) 0.0224(4) Uani 1 1 d . . . . .
C21 C -0.0824(2) 0.14324(12) 0.98363(15) 0.0275(5) Uani 1 1 d . . . . .
H21A H -0.168792 0.122689 0.964378 0.041 Uiso 1 1 calc R U . . .
H21B H -0.092701 0.193073 0.999678 0.041 Uiso 1 1 calc R U . . .
H21C H -0.040529 0.116745 1.033654 0.041 Uiso 1 1 calc R U . . .
C22 C 0.6607(3) 0.25079(17) 0.6716(2) 0.0521(8) Uani 1 1 d . . . . .
C23 C 0.6753(3) 0.18421(16) 0.7171(2) 0.0479(7) Uani 1 1 d . . . . .
H23A H 0.730959 0.152320 0.687965 0.072 Uiso 1 1 calc R U . . .
H23B H 0.588810 0.162427 0.718070 0.072 Uiso 1 1 calc R U . . .
H23C H 0.716112 0.192562 0.776370 0.072 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 N1 1.9351(18) . ?
Ni1 N2 2.1519(18) . ?
Ni1 N3 2.1417(18) . ?
Ni1 N4 1.9825(18) . ?
Ni1 N5 1.9899(18) . ?
Ni1 C1 1.921(2) . ?
P1 F1 1.6017(14) . ?
P1 F2 1.5973(15) . ?
P1 F3 1.6031(14) . ?
P1 F4 1.6005(15) . ?
P1 F5 1.5949(14) . ?
P1 F6 1.5971(14) . ?
P2 F7 1.5859(18) . ?
P2 F8 1.5990(15) . ?
P2 F9 1.574(2) . ?
P2 F10 1.5861(17) . ?
P2 F11 1.578(2) . ?
P2 F12 1.6030(18) . ?
N1 C9 1.345(3) . ?
N1 C13 1.346(3) . ?
N2 C14 1.491(3) . ?
N2 C15 1.493(3) . ?
N2 C16 1.486(3) . ?
N3 C7 1.501(3) . ?
N3 C8 1.492(3) . ?
N3 C17 1.486(3) . ?
N4 C18 1.133(3) . ?
N5 C20 1.139(3) . ?
N6 C22 1.136(4) . ?
C1 C2 1.365(3) . ?
C1 C6 1.359(3) . ?
C2 C3 1.392(4) . ?
C2 C15 1.496(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(3) . ?
C6 C7 1.493(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.502(3) . ?
C9 C10 1.382(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.386(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.389(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(3) . ?
C13 C14 1.502(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.457(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.451(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.440(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N2 82.38(7) . . ?
N1 Ni1 N3 82.10(7) . . ?
N1 Ni1 N4 176.36(8) . . ?
N1 Ni1 N5 91.99(8) . . ?
N3 Ni1 N2 159.40(7) . . ?
N4 Ni1 N2 97.51(7) . . ?
N4 Ni1 N3 97.12(7) . . ?
N4 Ni1 N5 91.63(7) . . ?
N5 Ni1 N2 98.42(7) . . ?
N5 Ni1 N3 95.58(7) . . ?
C1 Ni1 N1 85.46(8) . . ?
C1 Ni1 N2 82.59(9) . . ?
C1 Ni1 N3 82.75(8) . . ?
C1 Ni1 N4 90.92(8) . . ?
C1 Ni1 N5 177.11(8) . . ?
F1 P1 F3 179.29(9) . . ?
F2 P1 F1 90.43(8) . . ?
F2 P1 F3 90.13(9) . . ?
F2 P1 F4 179.49(10) . . ?
F4 P1 F1 90.08(8) . . ?
F4 P1 F3 89.36(8) . . ?
F5 P1 F1 90.86(8) . . ?
F5 P1 F2 89.89(9) . . ?
F5 P1 F3 89.58(8) . . ?
F5 P1 F4 90.16(8) . . ?
F5 P1 F6 179.85(10) . . ?
F6 P1 F1 89.20(8) . . ?
F6 P1 F2 89.97(9) . . ?
F6 P1 F3 90.36(8) . . ?
F6 P1 F4 89.98(9) . . ?
F7 P2 F8 89.82(10) . . ?
F7 P2 F10 89.98(11) . . ?
F7 P2 F12 87.68(11) . . ?
F8 P2 F12 90.19(9) . . ?
F9 P2 F7 176.27(15) . . ?
F9 P2 F8 88.63(11) . . ?
F9 P2 F10 91.52(12) . . ?
F9 P2 F11 93.02(16) . . ?
F9 P2 F12 88.93(13) . . ?
F10 P2 F8 179.06(11) . . ?
F10 P2 F12 88.89(10) . . ?
F11 P2 F7 90.33(14) . . ?
F11 P2 F8 88.59(10) . . ?
F11 P2 F10 92.33(11) . . ?
F11 P2 F12 177.67(13) . . ?
C9 N1 Ni1 118.04(15) . . ?
C9 N1 C13 122.89(19) . . ?
C13 N1 Ni1 119.01(15) . . ?
C14 N2 Ni1 107.54(13) . . ?
C14 N2 C15 111.4(2) . . ?
C15 N2 Ni1 105.46(14) . . ?
C16 N2 Ni1 113.72(15) . . ?
C16 N2 C14 109.2(2) . . ?
C16 N2 C15 109.42(18) . . ?
C7 N3 Ni1 108.58(13) . . ?
C8 N3 Ni1 104.81(13) . . ?
C8 N3 C7 111.46(16) . . ?
C17 N3 Ni1 114.63(13) . . ?
C17 N3 C7 108.94(17) . . ?
C17 N3 C8 108.40(17) . . ?
C18 N4 Ni1 174.38(18) . . ?
C20 N5 Ni1 175.46(18) . . ?
C2 C1 Ni1 116.49(17) . . ?
C6 C1 Ni1 117.75(16) . . ?
C6 C1 C2 125.7(2) . . ?
C1 C2 C3 116.6(2) . . ?
C1 C2 C15 116.8(2) . . ?
C3 C2 C15 126.3(2) . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.9(2) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(2) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.4(3) . . ?
C6 C5 H5 120.3 . . ?
C1 C6 C5 117.4(2) . . ?
C1 C6 C7 117.81(19) . . ?
C5 C6 C7 124.5(2) . . ?
N3 C7 H7A 109.5 . . ?
N3 C7 H7B 109.5 . . ?
C6 C7 N3 110.76(18) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N3 C8 H8A 109.4 . . ?
N3 C8 H8B 109.4 . . ?
N3 C8 C9 111.32(17) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
N1 C9 C8 114.62(18) . . ?
N1 C9 C10 119.8(2) . . ?
C10 C9 C8 125.4(2) . . ?
C9 C10 H10 120.7 . . ?
C9 C10 C11 118.7(2) . . ?
C11 C10 H10 120.7 . . ?
C10 C11 H11 119.7 . . ?
C10 C11 C12 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(2) . . ?
C13 C12 H12 120.6 . . ?
N1 C13 C12 119.2(2) . . ?
N1 C13 C14 115.7(2) . . ?
C12 C13 C14 124.9(2) . . ?
N2 C14 C13 112.8(2) . . ?
N2 C14 H14A 109.0 . . ?
N2 C14 H14B 109.0 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N2 C15 C2 109.68(18) . . ?
N2 C15 H15A 109.7 . . ?
N2 C15 H15B 109.7 . . ?
C2 C15 H15A 109.7 . . ?
C2 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 C19 178.7(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N5 C20 C21 179.2(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 C23 178.4(5) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C9 C8 -6.9(2) . . . . ?
Ni1 N1 C9 C10 178.37(16) . . . . ?
Ni1 N1 C13 C12 -176.47(17) . . . . ?
Ni1 N1 C13 C14 8.1(3) . . . . ?
Ni1 N2 C14 C13 16.4(3) . . . . ?
Ni1 N2 C15 C2 -31.2(2) . . . . ?
Ni1 N3 C7 C6 15.8(2) . . . . ?
Ni1 N3 C8 C9 -31.71(19) . . . . ?
Ni1 C1 C2 C3 178.72(19) . . . . ?
Ni1 C1 C2 C15 -7.5(3) . . . . ?
Ni1 C1 C6 C5 -178.82(17) . . . . ?
Ni1 C1 C6 C7 7.3(3) . . . . ?
N1 C9 C10 C11 -1.9(3) . . . . ?
N1 C13 C14 N2 -16.8(3) . . . . ?
N3 C8 C9 N1 27.5(3) . . . . ?
N3 C8 C9 C10 -158.2(2) . . . . ?
C1 C2 C3 C4 -1.7(4) . . . . ?
C1 C2 C15 N2 27.6(3) . . . . ?
C1 C6 C7 N3 -15.9(3) . . . . ?
C2 C1 C6 C5 -2.5(4) . . . . ?
C2 C1 C6 C7 -176.5(2) . . . . ?
C2 C3 C4 C5 1.3(4) . . . . ?
C3 C2 C15 N2 -159.4(2) . . . . ?
C3 C4 C5 C6 -1.4(4) . . . . ?
C4 C5 C6 C1 1.9(4) . . . . ?
C4 C5 C6 C7 175.4(2) . . . . ?
C5 C6 C7 N3 170.7(2) . . . . ?
C6 C1 C2 C3 2.4(4) . . . . ?
C6 C1 C2 C15 176.2(2) . . . . ?
C7 N3 C8 C9 85.6(2) . . . . ?
C8 N3 C7 C6 -99.1(2) . . . . ?
C8 C9 C10 C11 -176.0(2) . . . . ?
C9 N1 C13 C12 0.6(3) . . . . ?
C9 N1 C13 C14 -174.8(2) . . . . ?
C9 C10 C11 C12 0.8(3) . . . . ?
C10 C11 C12 C13 1.1(3) . . . . ?
C11 C12 C13 N1 -1.7(3) . . . . ?
C11 C12 C13 C14 173.2(2) . . . . ?
C12 C13 C14 N2 168.1(2) . . . . ?
C13 N1 C9 C8 175.98(19) . . . . ?
C13 N1 C9 C10 1.3(3) . . . . ?
C14 N2 C15 C2 85.2(2) . . . . ?
C15 N2 C14 C13 -98.8(2) . . . . ?
C15 C2 C3 C4 -174.7(3) . . . . ?
C16 N2 C14 C13 140.2(2) . . . . ?
C16 N2 C15 C2 -153.9(2) . . . . ?
C17 N3 C7 C6 141.29(19) . . . . ?
C17 N3 C8 C9 -154.55(18) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ed53w_0m
_database_code_depnum_ccdc_archive 'CCDC 2390124'
loop_
_audit_author_name
_audit_author_address
'Liviu Mirica'
;University of Illinois at Urbana Champaign
United States of America
;
_audit_update_record             
;
2024-11-23 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;
_audit_creation_date             2024-10-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H21 Br2 N3 Ni'
_chemical_formula_sum            'C17 H21 Br2 N3 Ni'
_chemical_formula_weight         485.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'

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

_cell_length_a                   12.8864(3)
_cell_length_b                   15.0143(3)
_cell_length_c                   18.1804(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3517.55(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    39374
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.297
_cell_measurement_theta_min      2.240
_shelx_estimated_absorpt_T_max   0.501
_shelx_estimated_absorpt_T_min   0.267
_exptl_absorpt_coefficient_mu    5.649
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1134 before and 0.0571 after correction.
The Ratio of minimum to maximum transmission is 0.6299.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1936
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 -1.00 0.1500
-1.00 1.00 1.00 0.1410
-1.00 -2.00 1.00 0.1020
0.00 2.00 -1.00 0.1480
2.00 -2.00 1.00 0.1350
2.00 1.00 -2.00 0.0890
-2.00 -1.00 2.00 0.1180
-1.00 0.00 -2.00 0.0550
1.00 0.00 1.00 0.0560
0.00 1.00 1.00 0.1120
-1.00 1.00 2.00 0.1170
1.00 0.00 3.00 0.0850
1.00 0.00 -3.00 0.0900

_exptl_crystal_size_max          0.318
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.142
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0446
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            97734
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.335
_diffrn_reflns_theta_min         2.240
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4054
_reflns_number_total             4382
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.321
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.00024(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         4382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0172
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0173P)²+3.2358P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0408
_refine_ls_wR_factor_ref         0.0420
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C3(H3a,H3b), C4(H4a,H4b), C5(H5a,H5b), C6(H6a,H6b)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C16(H16), C10(H10), C15(H15), C11(H11), C12(H12)
2.c Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C2(H2a,H2b,H2c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.07025(2) 0.02414(2) 0.67253(2) 0.01925(5) Uani 1 1 d . . . . .
Ni1 Ni 0.00383(2) 0.16796(2) 0.63559(2) 0.01141(5) Uani 1 1 d . . . . .
N3 N 0.04782(9) 0.28970(8) 0.60658(7) 0.0122(2) Uani 1 1 d . . . . .
N1 N 0.04071(10) 0.22425(8) 0.74564(7) 0.0136(2) Uani 1 1 d . . . . .
N2 N -0.07964(10) 0.18163(8) 0.52718(7) 0.0142(2) Uani 1 1 d . . . . .
C17 C 0.03080(11) 0.31859(10) 0.53791(8) 0.0137(3) Uani 1 1 d . . . . .
C13 C 0.09813(11) 0.34009(10) 0.65589(8) 0.0134(3) Uani 1 1 d . . . . .
C7 C -0.19141(11) 0.27849(10) 0.60157(8) 0.0154(3) Uani 1 1 d . . . . .
C1 C -0.08245(14) 0.10005(11) 0.48127(9) 0.0216(3) Uani 1 1 d . . . . .
H1A H -0.011426 0.081833 0.469242 0.032 Uiso 1 1 calc R U . . .
H1B H -0.120695 0.112224 0.435776 0.032 Uiso 1 1 calc R U . . .
H1C H -0.117103 0.052169 0.508455 0.032 Uiso 1 1 calc R U . . .
C9 C -0.12065(11) 0.30607(11) 0.72322(8) 0.0165(3) Uani 1 1 d . . . . .
C3 C -0.05418(12) 0.26358(12) 0.78169(8) 0.0187(3) Uani 1 1 d . . . . .
H3A H -0.093796 0.216307 0.807238 0.022 Uiso 1 1 calc R U . . .
H3B H -0.033266 0.308759 0.818484 0.022 Uiso 1 1 calc R U . . .
C4 C 0.11737(12) 0.29587(10) 0.72901(8) 0.0154(3) Uani 1 1 d . . . . .
H4A H 0.188029 0.269994 0.729115 0.019 Uiso 1 1 calc R U . . .
H4B H 0.114361 0.341428 0.768315 0.019 Uiso 1 1 calc R U . . .
C5 C -0.18998(12) 0.21049(11) 0.54075(9) 0.0178(3) Uani 1 1 d . . . . .
H5A H -0.219506 0.236568 0.495327 0.021 Uiso 1 1 calc R U . . .
H5B H -0.232705 0.158390 0.554787 0.021 Uiso 1 1 calc R U . . .
C2 C 0.08824(13) 0.15871(11) 0.79642(9) 0.0187(3) Uani 1 1 d . . . . .
H2A H 0.037485 0.112245 0.808230 0.028 Uiso 1 1 calc R U . . .
H2B H 0.109697 0.188885 0.841735 0.028 Uiso 1 1 calc R U . . .
H2C H 0.148957 0.131646 0.772891 0.028 Uiso 1 1 calc R U . . .
C8 C -0.15756(11) 0.24814(11) 0.66973(8) 0.0153(3) Uani 1 1 d . . . . .
C6 C -0.02106(12) 0.25220(10) 0.48745(8) 0.0171(3) Uani 1 1 d . . . . .
H6A H -0.069315 0.284419 0.454479 0.020 Uiso 1 1 calc R U . . .
H6B H 0.032567 0.223686 0.456372 0.020 Uiso 1 1 calc R U . . .
C14 C 0.13554(12) 0.42378(10) 0.63701(9) 0.0174(3) Uani 1 1 d . . . . .
H14 H 0.171276 0.459421 0.671971 0.021 Uiso 1 1 calc R U . . .
C16 C 0.06606(12) 0.40133(10) 0.51536(9) 0.0172(3) Uani 1 1 d . . . . .
H16 H 0.054140 0.421665 0.466607 0.021 Uiso 1 1 calc R U . . .
C10 C -0.13370(12) 0.39748(11) 0.71348(9) 0.0188(3) Uani 1 1 d . . . . .
H10 H -0.111107 0.438207 0.750125 0.023 Uiso 1 1 calc R U . . .
C15 C 0.11940(12) 0.45402(11) 0.56580(9) 0.0194(3) Uani 1 1 d . . . . .
H15 H 0.144801 0.510810 0.551421 0.023 Uiso 1 1 calc R U . . .
C11 C -0.18044(12) 0.42821(11) 0.64911(10) 0.0204(3) Uani 1 1 d . . . . .
H11 H -0.195376 0.489869 0.644081 0.024 Uiso 1 1 calc R U . . .
C12 C -0.20570(12) 0.36999(11) 0.59188(9) 0.0183(3) Uani 1 1 d . . . . .
H12 H -0.232341 0.392402 0.546808 0.022 Uiso 1 1 calc R U . . .
H8 H -0.1533(16) 0.1853(14) 0.6787(11) 0.023(5) Uiso 1 1 d . . . . .
Br2 Br 0.18067(2) 0.11451(2) 0.60524(2) 0.02019(5) 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
Br1 Ni1 2.4546(2) . ?
Ni1 N3 1.9850(13) . ?
Ni1 N1 2.2232(13) . ?
Ni1 N2 2.2548(13) . ?
Ni1 C8 2.4819(15) . ?
Ni1 Br2 2.4782(2) . ?
N3 C17 1.3397(19) . ?
N3 C13 1.3403(19) . ?
N1 C3 1.5078(19) . ?
N1 C4 1.4912(19) . ?
N1 C2 1.4819(19) . ?
N2 C1 1.4825(19) . ?
N2 C5 1.5068(19) . ?
N2 C6 1.4880(19) . ?
C17 C6 1.511(2) . ?
C17 C16 1.385(2) . ?
C13 C4 1.506(2) . ?
C13 C14 1.389(2) . ?
C7 C5 1.505(2) . ?
C7 C8 1.390(2) . ?
C7 C12 1.397(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C9 C3 1.507(2) . ?
C9 C8 1.389(2) . ?
C9 C10 1.394(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C8 H8 0.96(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C15 1.388(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.393(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(2) . ?
C15 H15 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.397(2) . ?
C12 H12 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
Br1 Ni1 C8 91.86(4) . . ?
Br1 Ni1 Br2 97.680(8) . . ?
N3 Ni1 Br1 173.61(4) . . ?
N3 Ni1 N1 80.10(5) . . ?
N3 Ni1 N2 79.64(5) . . ?
N3 Ni1 C8 81.90(5) . . ?
N3 Ni1 Br2 88.65(4) . . ?
N1 Ni1 Br1 99.87(3) . . ?
N1 Ni1 N2 148.65(5) . . ?
N1 Ni1 C8 76.68(5) . . ?
N1 Ni1 Br2 97.29(3) . . ?
N2 Ni1 Br1 97.68(3) . . ?
N2 Ni1 C8 76.98(5) . . ?
N2 Ni1 Br2 105.87(3) . . ?
Br2 Ni1 C8 169.52(4) . . ?
C17 N3 Ni1 119.93(10) . . ?
C17 N3 C13 121.32(13) . . ?
C13 N3 Ni1 118.69(10) . . ?
C3 N1 Ni1 111.52(9) . . ?
C4 N1 Ni1 103.49(9) . . ?
C4 N1 C3 110.06(12) . . ?
C2 N1 Ni1 113.36(9) . . ?
C2 N1 C3 108.93(12) . . ?
C2 N1 C4 109.35(12) . . ?
C1 N2 Ni1 115.38(10) . . ?
C1 N2 C5 107.86(12) . . ?
C1 N2 C6 109.12(12) . . ?
C5 N2 Ni1 109.46(9) . . ?
C6 N2 Ni1 104.30(9) . . ?
C6 N2 C5 110.70(12) . . ?
N3 C17 C6 115.13(13) . . ?
N3 C17 C16 120.84(14) . . ?
C16 C17 C6 123.87(14) . . ?
N3 C13 C4 114.90(13) . . ?
N3 C13 C14 120.87(14) . . ?
C14 C13 C4 124.04(13) . . ?
C8 C7 C5 115.37(14) . . ?
C8 C7 C12 118.43(14) . . ?
C12 C7 C5 125.16(14) . . ?
N2 C1 H1A 109.5 . . ?
N2 C1 H1B 109.5 . . ?
N2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C8 C9 C3 115.06(14) . . ?
C8 C9 C10 119.10(14) . . ?
C10 C9 C3 125.10(14) . . ?
N1 C3 H3A 110.0 . . ?
N1 C3 H3B 110.0 . . ?
C9 C3 N1 108.67(12) . . ?
C9 C3 H3A 110.0 . . ?
C9 C3 H3B 110.0 . . ?
H3A C3 H3B 108.3 . . ?
N1 C4 C13 112.81(12) . . ?
N1 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
C13 C4 H4A 109.0 . . ?
C13 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N2 C5 H5A 109.9 . . ?
N2 C5 H5B 109.9 . . ?
C7 C5 N2 109.08(12) . . ?
C7 C5 H5A 109.9 . . ?
C7 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
Ni1 C8 H8 61.1(12) . . ?
C7 C8 Ni1 101.48(10) . . ?
C7 C8 H8 119.5(12) . . ?
C9 C8 Ni1 101.06(9) . . ?
C9 C8 C7 121.75(15) . . ?
C9 C8 H8 118.5(12) . . ?
N2 C6 C17 113.55(12) . . ?
N2 C6 H6A 108.9 . . ?
N2 C6 H6B 108.9 . . ?
C17 C6 H6A 108.9 . . ?
C17 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C13 C14 H14 120.8 . . ?
C15 C14 C13 118.34(14) . . ?
C15 C14 H14 120.8 . . ?
C17 C16 H16 120.8 . . ?
C17 C16 C15 118.47(14) . . ?
C15 C16 H16 120.8 . . ?
C9 C10 H10 120.5 . . ?
C9 C10 C11 118.97(15) . . ?
C11 C10 H10 120.5 . . ?
C14 C15 C16 120.16(14) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C10 C11 H11 119.4 . . ?
C10 C11 C12 121.23(15) . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C11 119.37(15) . . ?
C7 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?

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
Ni1 N3 C17 C6 -0.77(17) . . . . ?
Ni1 N3 C17 C16 -176.33(11) . . . . ?
Ni1 N3 C13 C4 1.15(16) . . . . ?
Ni1 N3 C13 C14 176.42(11) . . . . ?
Ni1 N1 C3 C9 -36.02(15) . . . . ?
Ni1 N1 C4 C13 32.95(13) . . . . ?
Ni1 N2 C5 C7 39.90(14) . . . . ?
Ni1 N2 C6 C17 -28.50(14) . . . . ?
N3 C17 C6 N2 22.00(19) . . . . ?
N3 C17 C16 C15 -0.2(2) . . . . ?
N3 C13 C4 N1 -25.42(18) . . . . ?
N3 C13 C14 C15 0.1(2) . . . . ?
C17 N3 C13 C4 -176.09(13) . . . . ?
C17 N3 C13 C14 -0.8(2) . . . . ?
C17 C16 C15 C14 -0.5(2) . . . . ?
C13 N3 C17 C6 176.45(13) . . . . ?
C13 N3 C17 C16 0.9(2) . . . . ?
C13 C14 C15 C16 0.6(2) . . . . ?
C1 N2 C5 C7 166.16(13) . . . . ?
C1 N2 C6 C17 -152.32(13) . . . . ?
C9 C10 C11 C12 -5.8(2) . . . . ?
C3 N1 C4 C13 -86.33(15) . . . . ?
C3 C9 C8 Ni1 -48.72(14) . . . . ?
C3 C9 C8 C7 -159.79(14) . . . . ?
C3 C9 C10 C11 167.55(14) . . . . ?
C4 N1 C3 C9 78.23(15) . . . . ?
C4 C13 C14 C15 174.91(14) . . . . ?
C5 N2 C6 C17 89.13(15) . . . . ?
C5 C7 C8 Ni1 46.61(14) . . . . ?
C5 C7 C8 C9 157.46(14) . . . . ?
C5 C7 C12 C11 -164.35(14) . . . . ?
C2 N1 C3 C9 -161.89(13) . . . . ?
C2 N1 C4 C13 154.05(13) . . . . ?
C8 C7 C5 N2 -63.24(17) . . . . ?
C8 C7 C12 C11 3.4(2) . . . . ?
C8 C9 C3 N1 61.65(17) . . . . ?
C8 C9 C10 C11 -2.1(2) . . . . ?
C6 N2 C5 C7 -74.53(15) . . . . ?
C6 C17 C16 C15 -175.37(14) . . . . ?
C14 C13 C4 N1 159.48(14) . . . . ?
C16 C17 C6 N2 -162.58(14) . . . . ?
C10 C9 C3 N1 -108.36(17) . . . . ?
C10 C9 C8 Ni1 121.93(13) . . . . ?
C10 C9 C8 C7 10.9(2) . . . . ?
C10 C11 C12 C7 5.1(2) . . . . ?
C12 C7 C5 N2 104.86(17) . . . . ?
C12 C7 C8 Ni1 -122.34(13) . . . . ?
C12 C7 C8 C9 -11.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_ed36x_0m
_database_code_depnum_ccdc_archive 'CCDC 2390125'
loop_
_audit_author_name
_audit_author_address
'Liviu Mirica'
;University of Illinois at Urbana Champaign
United States of America
;
_audit_update_record             
;
2024-11-23 deposited with the CCDC.	2025-02-26 downloaded from the CCDC.
;
_audit_creation_date             2024-10-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H27 N5 Ni, 2(F6 P), C2 H3 N'
_chemical_formula_sum            'C23 H30 F12 N6 Ni P2'
_chemical_formula_weight         739.18
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.2054(4)
_cell_length_b                   13.5806(4)
_cell_length_c                   17.2734(5)
_cell_angle_alpha                88.4600(10)
_cell_angle_beta                 89.9270(10)
_cell_angle_gamma                80.0500(10)
_cell_volume                     3050.05(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    82215
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.811
_shelx_estimated_absorpt_T_min   0.650
_exptl_absorpt_coefficient_mu    0.840
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6641
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1131 before and 0.0539 after correction.
The Ratio of minimum to maximum transmission is 0.8909.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1504
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 -1.00 -1.00 0.1940
-1.00 0.00 -1.00 0.2320
1.00 0.00 1.00 0.2810
0.00 0.00 1.00 0.1160
0.00 0.00 -1.00 0.1950
0.00 1.00 -1.00 0.1210
0.00 -1.00 1.00 0.1400
0.00 -1.00 0.00 0.1240
0.00 1.00 0.00 0.0590
-1.00 -1.00 -1.00 0.1840
0.00 -1.00 -1.00 0.1300
0.00 1.00 1.00 0.0840
1.00 0.00 -1.00 0.2100
-1.00 0.00 1.00 0.2180
-1.00 0.00 0.00 0.2040
1.00 0.00 0.00 0.2810
1.00 1.00 -1.00 0.1790
1.00 1.00 0.00 0.2000
-1.00 1.00 0.00 0.1450

_exptl_crystal_size_max          0.561
_exptl_crystal_size_mid          0.311
_exptl_crystal_size_min          0.26
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0147
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            168081
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.434
_diffrn_reflns_theta_min         1.901
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11673
_reflns_number_total             12529
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.548
_refine_diff_density_min         -1.339
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         12529
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0461
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0449P)²+7.2937P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1122
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C15(H15a,H15b), C35(H35a,H35b), C29(H29a,H29b), C7(H7a,H7b), C28(H28a,H28b),
 C14(H14a,H14b), C36(H36a,H36b), C8(H8a,H8b)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C26(H26), C5(H5), C22(H22), C25(H25), C4(H4), C10(H10),
 C31(H31), C24(H24), C32(H32), C33(H33), C12(H12), C11(H11)
2.c Idealised Me refined as rotating group:
 C38(H38a,H38b,H38c), C19(H19a,H19b,H19c), C17(H17a,H17b,H17c), C40(H40a,H40b,
 H40c), C42(H42a,H42b,H42c), C16(H16a,H16b,H16c), C37(H37a,H37b,H37c), C43(H43a,
 H43b,H43c), C45(H45a,H45b,H45c), C21(H21a,H21b,H21c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 1.01186(2) 0.23368(2) 0.80029(2) 0.01604(8) Uani 1 1 d . . . . .
Ni2 Ni 1.53633(2) -0.19787(2) 0.73525(2) 0.01641(8) Uani 1 1 d . . . . .
P1 P 0.47396(5) 0.21382(5) 0.86403(4) 0.02109(14) Uani 1 1 d . . . . .
P4 P 1.25093(6) 0.08993(6) 0.52067(4) 0.02590(15) Uani 1 1 d . . . . .
P3 P 1.06313(5) 0.32335(5) 1.10852(4) 0.02529(15) Uani 1 1 d . . . . .
P2 P 0.71363(6) 0.43836(6) 0.56714(4) 0.03074(17) Uani 1 1 d . . . . .
F13 F 1.13353(13) 0.25645(13) 1.04672(11) 0.0346(4) Uani 1 1 d . . . . .
F1 F 0.47034(14) 0.13731(13) 0.79582(10) 0.0326(4) Uani 1 1 d . . . . .
F4 F 0.39813(17) 0.15736(14) 0.91351(11) 0.0417(5) Uani 1 1 d . . . . .
F5 F 0.37838(15) 0.28716(14) 0.82748(13) 0.0447(5) Uani 1 1 d . . . . .
F15 F 0.99365(15) 0.38974(15) 1.17047(12) 0.0438(5) Uani 1 1 d . . . . .
F2 F 0.54784(15) 0.27139(15) 0.81353(12) 0.0460(5) Uani 1 1 d . . . . .
F3 F 0.47788(18) 0.28981(14) 0.93321(11) 0.0454(5) Uani 1 1 d . . . . .
F16 F 0.96597(14) 0.27989(17) 1.08042(12) 0.0475(5) Uani 1 1 d . . . . .
F18 F 1.0876(2) 0.23240(15) 1.17076(12) 0.0540(6) Uani 1 1 d . . . . .
F6 F 0.56952(17) 0.14154(15) 0.90183(15) 0.0586(7) Uani 1 1 d . . . . .
N1 N 0.93139(16) 0.14157(16) 0.75274(11) 0.0176(4) Uani 1 1 d . . . . .
F14 F 1.16129(16) 0.36365(16) 1.14150(17) 0.0623(7) Uani 1 1 d . . . . .
N6 N 1.52997(15) -0.32369(15) 0.79252(12) 0.0175(4) Uani 1 1 d . . . . .
F24 F 1.30917(18) 0.0365(2) 0.59472(12) 0.0632(7) Uani 1 1 d . . . . .
N9 N 1.68095(17) -0.25174(16) 0.69932(13) 0.0219(4) Uani 1 1 d . . . . .
F17 F 1.03976(19) 0.41302(17) 1.04794(15) 0.0638(7) Uani 1 1 d . . . . .
F23 F 1.1912(2) 0.1410(2) 0.44672(12) 0.0659(7) Uani 1 1 d . . . . .
F11 F 0.59712(17) 0.4729(2) 0.54252(15) 0.0617(6) Uani 1 1 d . . . . .
F9 F 0.6911(2) 0.48055(19) 0.65159(12) 0.0612(6) Uani 1 1 d . . . . .
N2 N 0.85853(16) 0.30875(16) 0.83179(13) 0.0208(4) Uani 1 1 d . . . . .
N3 N 1.13288(16) 0.10450(16) 0.79102(12) 0.0209(4) Uani 1 1 d . . . . .
N10 N 1.53720(17) -0.06421(17) 0.67984(13) 0.0231(5) Uani 1 1 d . . . . .
N8 N 1.57183(16) -0.15236(15) 0.85087(12) 0.0182(4) Uani 1 1 d . . . . .
N7 N 1.44344(16) -0.26453(17) 0.65315(12) 0.0215(4) Uani 1 1 d . . . . .
N5 N 1.03185(17) 0.30419(18) 0.69727(14) 0.0267(5) Uani 1 1 d . . . . .
F10 F 0.6909(3) 0.33239(19) 0.59509(17) 0.0812(9) Uani 1 1 d . . . . .
N4 N 1.09370(17) 0.32678(17) 0.85181(13) 0.0242(5) Uani 1 1 d . . . . .
F7 F 0.7352(2) 0.3965(2) 0.48336(14) 0.0775(8) Uani 1 1 d . . . . .
F12 F 0.82914(18) 0.4037(3) 0.59366(18) 0.0848(9) Uani 1 1 d . . . . .
C2 C 0.8834(2) 0.16866(19) 0.92573(14) 0.0196(5) Uani 1 1 d . . . . .
C6 C 1.04407(19) 0.05569(19) 0.90430(14) 0.0191(5) Uani 1 1 d . . . . .
C9 C 0.9790(2) 0.0518(2) 0.73109(14) 0.0218(5) Uani 1 1 d . . . . .
F8 F 0.7353(3) 0.5453(2) 0.54022(17) 0.0861(10) Uani 1 1 d . . . . .
C1 C 0.99018(19) 0.14979(18) 0.92273(13) 0.0180(5) Uani 1 1 d . . . . .
H1 H 1.027204 0.201972 0.933441 0.022 Uiso 1 1 calc R U . . .
C3 C 0.8310(2) 0.0880(2) 0.92407(14) 0.0217(5) Uani 1 1 d . . . . .
H3 H 0.758202 0.098688 0.928284 0.026 Uiso 1 1 calc R U . . .
C13 C 0.8289(2) 0.1672(2) 0.75086(14) 0.0216(5) Uani 1 1 d . . . . .
C34 C 1.4906(2) -0.39577(19) 0.75808(15) 0.0219(5) Uani 1 1 d . . . . .
C27 C 1.38625(19) -0.14733(19) 0.86281(15) 0.0210(5) Uani 1 1 d . . . . .
C26 C 1.3373(2) -0.2099(2) 0.90919(16) 0.0255(5) Uani 1 1 d . . . . .
H26 H 1.348946 -0.214419 0.963525 0.031 Uiso 1 1 calc R U . . .
C23 C 1.31127(19) -0.2078(2) 0.74823(16) 0.0248(5) Uani 1 1 d . . . . .
C30 C 1.56406(19) -0.33402(18) 0.86574(15) 0.0199(5) Uani 1 1 d . . . . .
C5 C 0.9910(2) -0.02435(19) 0.90242(14) 0.0218(5) Uani 1 1 d . . . . .
H5 H 1.026445 -0.089572 0.891783 0.026 Uiso 1 1 calc R U . . .
C15 C 0.8349(2) 0.2766(2) 0.91325(16) 0.0243(5) Uani 1 1 d . . . . .
H15A H 0.862805 0.318544 0.951082 0.029 Uiso 1 1 calc R U . . .
H15B H 0.759601 0.284622 0.920623 0.029 Uiso 1 1 calc R U . . .
C41 C 1.7617(2) -0.2889(2) 0.68313(15) 0.0223(5) Uani 1 1 d . . . . .
C35 C 1.4611(2) -0.3737(2) 0.67410(16) 0.0253(5) Uani 1 1 d . . . . .
H35A H 1.516288 -0.408736 0.640948 0.030 Uiso 1 1 calc R U . . .
H35B H 1.397583 -0.400501 0.663229 0.030 Uiso 1 1 calc R U . . .
C29 C 1.6111(2) -0.24819(18) 0.89395(15) 0.0211(5) Uani 1 1 d . . . . .
H29A H 1.595989 -0.239489 0.949736 0.025 Uiso 1 1 calc R U . . .
H29B H 1.686737 -0.264336 0.888071 0.025 Uiso 1 1 calc R U . . .
C39 C 1.5349(2) 0.0124(2) 0.65093(14) 0.0223(5) Uani 1 1 d . . . . .
C7 C 1.1487(2) 0.0545(2) 0.87011(15) 0.0243(5) Uani 1 1 d . . . . .
H7A H 1.185398 -0.015178 0.865807 0.029 Uiso 1 1 calc R U . . .
H7B H 1.189931 0.091133 0.903173 0.029 Uiso 1 1 calc R U . . .
C22 C 1.36472(19) -0.14140(19) 0.78375(16) 0.0222(5) Uani 1 1 d . . . . .
H22 H 1.387254 -0.090323 0.753020 0.027 Uiso 1 1 calc R U . . .
C18 C 1.1392(2) 0.3825(2) 0.87650(16) 0.0239(5) Uani 1 1 d . . . . .
C25 C 1.2710(2) -0.2659(2) 0.87539(18) 0.0309(6) Uani 1 1 d . . . . .
H25 H 1.231904 -0.302848 0.907645 0.037 Uiso 1 1 calc R U . . .
C4 C 0.8858(2) -0.0081(2) 0.91623(14) 0.0228(5) Uani 1 1 d . . . . .
H4 H 0.850858 -0.063551 0.920358 0.027 Uiso 1 1 calc R U . . .
C28 C 1.4747(2) -0.09886(19) 0.88781(15) 0.0224(5) Uani 1 1 d . . . . .
H28A H 1.481523 -0.103258 0.944916 0.027 Uiso 1 1 calc R U . . .
H28B H 1.462257 -0.027353 0.871453 0.027 Uiso 1 1 calc R U . . .
C10 C 0.9225(2) -0.0180(2) 0.70425(16) 0.0299(6) Uani 1 1 d . . . . .
H10 H 0.955902 -0.081771 0.688176 0.036 Uiso 1 1 calc R U . . .
C38 C 1.6512(2) -0.0880(2) 0.85474(16) 0.0248(5) Uani 1 1 d . . . . .
H38A H 1.714496 -0.121447 0.830321 0.037 Uiso 1 1 calc R U . . .
H38B H 1.665189 -0.075708 0.909019 0.037 Uiso 1 1 calc R U . . .
H38C H 1.626631 -0.024165 0.827429 0.037 Uiso 1 1 calc R U . . .
C31 C 1.5608(2) -0.4210(2) 0.90833(16) 0.0266(6) Uani 1 1 d . . . . .
H31 H 1.584772 -0.428570 0.960334 0.032 Uiso 1 1 calc R U . . .
C14 C 0.7892(2) 0.2725(2) 0.77505(17) 0.0264(6) Uani 1 1 d . . . . .
H14A H 0.781647 0.317568 0.728616 0.032 Uiso 1 1 calc R U . . .
H14B H 0.720292 0.275365 0.798454 0.032 Uiso 1 1 calc R U . . .
C19 C 1.1977(2) 0.4535(2) 0.90831(19) 0.0321(6) Uani 1 1 d . . . . .
H19A H 1.212222 0.500162 0.867154 0.048 Uiso 1 1 calc R U . . .
H19B H 1.262570 0.417428 0.930000 0.048 Uiso 1 1 calc R U . . .
H19C H 1.157740 0.490892 0.949200 0.048 Uiso 1 1 calc R U . . .
C24 C 1.2608(2) -0.2687(2) 0.79521(18) 0.0302(6) Uani 1 1 d . . . . .
H24 H 1.219860 -0.311675 0.772873 0.036 Uiso 1 1 calc R U . . .
F19 F 1.1511(2) 0.0609(4) 0.55298(15) 0.1273(18) Uani 1 1 d . . . . .
C17 C 1.2317(2) 0.1302(2) 0.76340(18) 0.0302(6) Uani 1 1 d . . . . .
H17A H 1.221507 0.164023 0.712482 0.045 Uiso 1 1 calc R U . . .
H17B H 1.282661 0.068858 0.759293 0.045 Uiso 1 1 calc R U . . .
H17C H 1.256231 0.174541 0.800172 0.045 Uiso 1 1 calc R U . . .
C32 C 1.5214(3) -0.4972(2) 0.87312(18) 0.0334(7) Uani 1 1 d . . . . .
H32 H 1.519108 -0.557987 0.901026 0.040 Uiso 1 1 calc R U . . .
C36 C 1.3311(2) -0.2203(2) 0.66287(16) 0.0278(6) Uani 1 1 d . . . . .
H36A H 1.314996 -0.154776 0.635081 0.033 Uiso 1 1 calc R U . . .
H36B H 1.287355 -0.265370 0.641432 0.033 Uiso 1 1 calc R U . . .
C8 C 1.0947(2) 0.0366(2) 0.73541(16) 0.0263(6) Uani 1 1 d . . . . .
H8A H 1.121335 -0.033683 0.751388 0.032 Uiso 1 1 calc R U . . .
H8B H 1.122197 0.048313 0.683249 0.032 Uiso 1 1 calc R U . . .
C33 C 1.4856(2) -0.4850(2) 0.79756(17) 0.0305(6) Uani 1 1 d . . . . .
H33 H 1.458135 -0.536607 0.773324 0.037 Uiso 1 1 calc R U . . .
C12 C 0.7684(2) 0.1006(2) 0.72557(16) 0.0291(6) Uani 1 1 d . . . . .
H12 H 0.695537 0.118325 0.724722 0.035 Uiso 1 1 calc R U . . .
C40 C 1.5312(3) 0.1114(2) 0.61547(17) 0.0335(7) Uani 1 1 d . . . . .
H40A H 1.478214 0.122539 0.574978 0.050 Uiso 1 1 calc R U . . .
H40B H 1.598156 0.116179 0.592571 0.050 Uiso 1 1 calc R U . . .
H40C H 1.514694 0.162088 0.654977 0.050 Uiso 1 1 calc R U . . .
C11 C 0.8164(3) 0.0078(2) 0.70155(16) 0.0324(7) Uani 1 1 d . . . . .
H11 H 0.776344 -0.038554 0.683120 0.039 Uiso 1 1 calc R U . . .
C42 C 1.8650(2) -0.3372(2) 0.66254(17) 0.0309(6) Uani 1 1 d . . . . .
H42A H 1.860806 -0.389434 0.625195 0.046 Uiso 1 1 calc R U . . .
H42B H 1.901284 -0.367258 0.709161 0.046 Uiso 1 1 calc R U . . .
H42C H 1.902393 -0.287465 0.639417 0.046 Uiso 1 1 calc R U . . .
C46 C 0.9166(2) 0.1877(3) 0.4525(2) 0.0420(8) Uani 1 1 d . . . . .
C44 C 1.2991(3) 0.4250(3) 0.6704(2) 0.0430(8) Uani 1 1 d . . . . .
N11 N 1.2377(3) 0.4704(3) 0.7082(2) 0.0592(9) Uani 1 1 d . . . . .
C16 C 0.8425(2) 0.4197(2) 0.8266(2) 0.0333(7) Uani 1 1 d . . . . .
H16A H 0.887439 0.444227 0.863956 0.050 Uiso 1 1 calc R U . . .
H16B H 0.770607 0.446883 0.838204 0.050 Uiso 1 1 calc R U . . .
H16C H 0.858911 0.441270 0.774129 0.050 Uiso 1 1 calc R U . . .
C37 C 1.4719(2) -0.2514(2) 0.57075(16) 0.0304(6) Uani 1 1 d . . . . .
H37A H 1.459247 -0.180014 0.556307 0.046 Uiso 1 1 calc R U . . .
H37B H 1.430296 -0.286640 0.537849 0.046 Uiso 1 1 calc R U . . .
H37C H 1.544878 -0.278775 0.563742 0.046 Uiso 1 1 calc R U . . .
F22 F 1.2302(5) 0.18674(19) 0.56637(16) 0.150(2) Uani 1 1 d . . . . .
C20 C 1.0474(2) 0.3442(3) 0.64147(19) 0.0375(7) Uani 1 1 d . . . . .
N12 N 0.9246(3) 0.2098(4) 0.3892(2) 0.0751(13) Uani 1 1 d . . . . .
F21 F 1.3506(3) 0.1184(5) 0.48783(16) 0.161(2) Uani 1 1 d . . . . .
F20 F 1.2707(4) -0.0087(2) 0.47492(17) 0.1314(18) Uani 1 1 d . . . . .
C43 C 1.3792(4) 0.3697(3) 0.6230(2) 0.0603(12) Uani 1 1 d . . . . .
H43A H 1.402240 0.415274 0.584488 0.090 Uiso 1 1 calc R U . . .
H43B H 1.351997 0.316851 0.596497 0.090 Uiso 1 1 calc R U . . .
H43C H 1.437316 0.339688 0.655951 0.090 Uiso 1 1 calc R U . . .
C45 C 0.9070(4) 0.1603(3) 0.5322(2) 0.0579(11) Uani 1 1 d . . . . .
H45A H 0.924565 0.087485 0.538921 0.087 Uiso 1 1 calc R U . . .
H45B H 0.836020 0.182768 0.549056 0.087 Uiso 1 1 calc R U . . .
H45C H 0.953682 0.191951 0.563432 0.087 Uiso 1 1 calc R U . . .
C21 C 1.0678(3) 0.3955(4) 0.5692(3) 0.0715(15) Uani 1 1 d . . . . .
H21A H 1.004617 0.410222 0.538146 0.107 Uiso 1 1 calc R U . . .
H21B H 1.121086 0.352651 0.540095 0.107 Uiso 1 1 calc R U . . .
H21C H 1.091257 0.458158 0.580804 0.107 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 N1 1.971(2) . ?
Ni1 N2 2.179(2) . ?
Ni1 N3 2.169(2) . ?
Ni1 N5 2.037(2) . ?
Ni1 N4 2.023(2) . ?
Ni2 N6 1.966(2) . ?
Ni2 N9 2.026(2) . ?
Ni2 N10 2.031(2) . ?
Ni2 N8 2.182(2) . ?
Ni2 N7 2.189(2) . ?
P1 F1 1.5980(17) . ?
P1 F4 1.5967(18) . ?
P1 F5 1.5866(19) . ?
P1 F2 1.5964(19) . ?
P1 F3 1.6063(18) . ?
P1 F6 1.588(2) . ?
P4 F24 1.586(2) . ?
P4 F23 1.581(2) . ?
P4 F19 1.540(3) . ?
P4 F22 1.535(3) . ?
P4 F21 1.538(3) . ?
P4 F20 1.557(3) . ?
P3 F13 1.6085(18) . ?
P3 F15 1.6010(19) . ?
P3 F16 1.5839(19) . ?
P3 F18 1.605(2) . ?
P3 F14 1.603(2) . ?
P3 F17 1.573(2) . ?
P2 F11 1.584(2) . ?
P2 F9 1.590(2) . ?
P2 F10 1.583(3) . ?
P2 F7 1.577(2) . ?
P2 F12 1.581(2) . ?
P2 F8 1.586(3) . ?
N1 C9 1.335(3) . ?
N1 C13 1.338(3) . ?
N6 C34 1.338(3) . ?
N6 C30 1.339(3) . ?
N9 C41 1.136(3) . ?
N2 C15 1.510(3) . ?
N2 C14 1.492(3) . ?
N2 C16 1.486(3) . ?
N3 C7 1.508(3) . ?
N3 C17 1.483(3) . ?
N3 C8 1.495(3) . ?
N10 C39 1.137(3) . ?
N8 C29 1.494(3) . ?
N8 C28 1.511(3) . ?
N8 C38 1.479(3) . ?
N7 C35 1.495(3) . ?
N7 C36 1.512(3) . ?
N7 C37 1.486(3) . ?
N5 C20 1.130(4) . ?
N4 C18 1.135(4) . ?
C2 C1 1.390(4) . ?
C2 C3 1.395(4) . ?
C2 C15 1.505(4) . ?
C6 C1 1.396(4) . ?
C6 C5 1.392(4) . ?
C6 C7 1.500(4) . ?
C9 C10 1.393(4) . ?
C9 C8 1.508(4) . ?
C1 H1 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.388(4) . ?
C13 C14 1.506(4) . ?
C13 C12 1.386(4) . ?
C34 C35 1.511(4) . ?
C34 C33 1.386(4) . ?
C27 C26 1.391(4) . ?
C27 C22 1.393(4) . ?
C27 C28 1.505(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.393(4) . ?
C23 C22 1.393(4) . ?
C23 C24 1.393(4) . ?
C23 C36 1.506(4) . ?
C30 C29 1.505(3) . ?
C30 C31 1.382(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.390(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C41 C42 1.456(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C39 C40 1.455(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C22 H22 0.9500 . ?
C18 C19 1.456(4) . ?
C25 H25 0.9500 . ?
C25 C24 1.394(4) . ?
C4 H4 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C10 H10 0.9500 . ?
C10 C11 1.385(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C32 1.389(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C24 H24 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C32 H32 0.9500 . ?
C32 C33 1.385(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C33 H33 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.384(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C11 H11 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C46 N12 1.136(5) . ?
C46 C45 1.428(5) . ?
C44 N11 1.145(5) . ?
C44 C43 1.452(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C20 C21 1.461(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ni1 N2 81.43(8) . . ?
N1 Ni1 N3 81.29(9) . . ?
N1 Ni1 N5 92.98(9) . . ?
N1 Ni1 N4 178.53(9) . . ?
N3 Ni1 N2 153.92(8) . . ?
N5 Ni1 N2 100.98(9) . . ?
N5 Ni1 N3 99.28(9) . . ?
N4 Ni1 N2 98.16(9) . . ?
N4 Ni1 N3 98.62(9) . . ?
N4 Ni1 N5 88.49(9) . . ?
N6 Ni2 N9 90.95(8) . . ?
N6 Ni2 N10 177.01(9) . . ?
N6 Ni2 N8 81.17(8) . . ?
N6 Ni2 N7 81.15(8) . . ?
N9 Ni2 N10 91.78(9) . . ?
N9 Ni2 N8 99.07(8) . . ?
N9 Ni2 N7 101.75(9) . . ?
N10 Ni2 N8 97.19(8) . . ?
N10 Ni2 N7 99.47(9) . . ?
N8 Ni2 N7 152.79(8) . . ?
F1 P1 F3 179.42(11) . . ?
F4 P1 F1 89.42(10) . . ?
F4 P1 F3 90.21(10) . . ?
F5 P1 F1 90.55(11) . . ?
F5 P1 F4 90.21(12) . . ?
F5 P1 F2 88.66(12) . . ?
F5 P1 F3 89.90(12) . . ?
F5 P1 F6 179.06(13) . . ?
F2 P1 F1 90.33(10) . . ?
F2 P1 F4 178.84(13) . . ?
F2 P1 F3 90.04(10) . . ?
F6 P1 F1 90.39(11) . . ?
F6 P1 F4 89.68(13) . . ?
F6 P1 F2 91.46(14) . . ?
F6 P1 F3 89.16(12) . . ?
F23 P4 F24 178.55(16) . . ?
F19 P4 F24 88.28(16) . . ?
F19 P4 F23 90.62(17) . . ?
F19 P4 F20 89.5(3) . . ?
F22 P4 F24 88.03(16) . . ?
F22 P4 F23 92.90(16) . . ?
F22 P4 F19 89.7(3) . . ?
F22 P4 F21 90.7(3) . . ?
F22 P4 F20 179.2(3) . . ?
F21 P4 F24 91.93(17) . . ?
F21 P4 F23 89.17(17) . . ?
F21 P4 F19 179.5(2) . . ?
F21 P4 F20 90.1(3) . . ?
F20 P4 F24 91.82(17) . . ?
F20 P4 F23 87.23(17) . . ?
F15 P3 F13 179.61(11) . . ?
F15 P3 F18 90.54(11) . . ?
F15 P3 F14 88.67(12) . . ?
F16 P3 F13 90.04(10) . . ?
F16 P3 F15 90.24(11) . . ?
F16 P3 F18 89.32(13) . . ?
F16 P3 F14 176.71(15) . . ?
F18 P3 F13 89.20(10) . . ?
F14 P3 F13 91.03(11) . . ?
F14 P3 F18 87.58(14) . . ?
F17 P3 F13 90.95(11) . . ?
F17 P3 F15 89.31(12) . . ?
F17 P3 F16 91.17(15) . . ?
F17 P3 F18 179.49(16) . . ?
F17 P3 F14 91.92(15) . . ?
F11 P2 F9 91.40(13) . . ?
F11 P2 F8 88.79(16) . . ?
F10 P2 F11 90.86(16) . . ?
F10 P2 F9 90.83(16) . . ?
F10 P2 F8 179.1(2) . . ?
F7 P2 F11 88.26(14) . . ?
F7 P2 F9 179.62(16) . . ?
F7 P2 F10 89.02(17) . . ?
F7 P2 F12 92.87(16) . . ?
F7 P2 F8 91.80(18) . . ?
F12 P2 F11 178.72(16) . . ?
F12 P2 F9 87.47(15) . . ?
F12 P2 F10 88.56(18) . . ?
F12 P2 F8 91.78(18) . . ?
F8 P2 F9 88.34(16) . . ?
C9 N1 Ni1 119.40(17) . . ?
C9 N1 C13 121.9(2) . . ?
C13 N1 Ni1 118.33(17) . . ?
C34 N6 Ni2 119.52(18) . . ?
C34 N6 C30 121.8(2) . . ?
C30 N6 Ni2 118.64(17) . . ?
C41 N9 Ni2 174.1(2) . . ?
C15 N2 Ni1 109.13(15) . . ?
C14 N2 Ni1 104.22(16) . . ?
C14 N2 C15 110.6(2) . . ?
C16 N2 Ni1 115.06(17) . . ?
C16 N2 C15 108.9(2) . . ?
C16 N2 C14 108.9(2) . . ?
C7 N3 Ni1 107.76(15) . . ?
C17 N3 Ni1 113.28(17) . . ?
C17 N3 C7 109.1(2) . . ?
C17 N3 C8 110.0(2) . . ?
C8 N3 Ni1 106.35(15) . . ?
C8 N3 C7 110.3(2) . . ?
C39 N10 Ni2 177.2(2) . . ?
C29 N8 Ni2 104.56(14) . . ?
C29 N8 C28 110.54(19) . . ?
C28 N8 Ni2 109.32(15) . . ?
C38 N8 Ni2 115.69(16) . . ?
C38 N8 C29 108.0(2) . . ?
C38 N8 C28 108.61(19) . . ?
C35 N7 Ni2 105.38(15) . . ?
C35 N7 C36 110.0(2) . . ?
C36 N7 Ni2 109.75(16) . . ?
C37 N7 Ni2 114.11(17) . . ?
C37 N7 C35 109.0(2) . . ?
C37 N7 C36 108.6(2) . . ?
C20 N5 Ni1 176.6(2) . . ?
C18 N4 Ni1 175.7(2) . . ?
C1 C2 C3 118.6(2) . . ?
C1 C2 C15 115.0(2) . . ?
C3 C2 C15 125.0(2) . . ?
C1 C6 C7 115.6(2) . . ?
C5 C6 C1 118.7(2) . . ?
C5 C6 C7 124.1(2) . . ?
N1 C9 C10 120.3(3) . . ?
N1 C9 C8 114.6(2) . . ?
C10 C9 C8 125.0(3) . . ?
C2 C1 C6 121.3(2) . . ?
C2 C1 H1 119.3 . . ?
C6 C1 H1 119.3 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.6(2) . . ?
C4 C3 H3 120.2 . . ?
N1 C13 C14 114.4(2) . . ?
N1 C13 C12 120.5(3) . . ?
C12 C13 C14 125.1(2) . . ?
N6 C34 C35 114.7(2) . . ?
N6 C34 C33 120.3(2) . . ?
C33 C34 C35 124.8(2) . . ?
C26 C27 C22 118.1(2) . . ?
C26 C27 C28 125.3(2) . . ?
C22 C27 C28 115.7(2) . . ?
C27 C26 H26 120.2 . . ?
C27 C26 C25 119.5(3) . . ?
C25 C26 H26 120.2 . . ?
C22 C23 C24 118.2(3) . . ?
C22 C23 C36 115.2(2) . . ?
C24 C23 C36 125.5(3) . . ?
N6 C30 C29 114.9(2) . . ?
N6 C30 C31 120.7(2) . . ?
C31 C30 C29 124.3(2) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 C6 119.5(2) . . ?
C4 C5 H5 120.3 . . ?
N2 C15 H15A 110.0 . . ?
N2 C15 H15B 110.0 . . ?
C2 C15 N2 108.4(2) . . ?
C2 C15 H15A 110.0 . . ?
C2 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
N9 C41 C42 179.6(3) . . ?
N7 C35 C34 113.2(2) . . ?
N7 C35 H35A 108.9 . . ?
N7 C35 H35B 108.9 . . ?
C34 C35 H35A 108.9 . . ?
C34 C35 H35B 108.9 . . ?
H35A C35 H35B 107.8 . . ?
N8 C29 C30 112.5(2) . . ?
N8 C29 H29A 109.1 . . ?
N8 C29 H29B 109.1 . . ?
C30 C29 H29A 109.1 . . ?
C30 C29 H29B 109.1 . . ?
H29A C29 H29B 107.8 . . ?
N10 C39 C40 178.8(3) . . ?
N3 C7 H7A 110.3 . . ?
N3 C7 H7B 110.3 . . ?
C6 C7 N3 106.9(2) . . ?
C6 C7 H7A 110.3 . . ?
C6 C7 H7B 110.3 . . ?
H7A C7 H7B 108.6 . . ?
C27 C22 H22 118.9 . . ?
C23 C22 C27 122.2(3) . . ?
C23 C22 H22 118.9 . . ?
N4 C18 C19 179.8(4) . . ?
C26 C25 H25 119.3 . . ?
C26 C25 C24 121.3(3) . . ?
C24 C25 H25 119.3 . . ?
C3 C4 C5 121.0(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
N8 C28 H28A 110.0 . . ?
N8 C28 H28B 110.0 . . ?
C27 C28 N8 108.57(19) . . ?
C27 C28 H28A 110.0 . . ?
C27 C28 H28B 110.0 . . ?
H28A C28 H28B 108.4 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.5(3) . . ?
C11 C10 H10 120.8 . . ?
N8 C38 H38A 109.5 . . ?
N8 C38 H38B 109.5 . . ?
N8 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C30 C31 H31 120.9 . . ?
C30 C31 C32 118.3(3) . . ?
C32 C31 H31 120.9 . . ?
N2 C14 C13 112.4(2) . . ?
N2 C14 H14A 109.1 . . ?
N2 C14 H14B 109.1 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C23 C24 C25 119.2(3) . . ?
C23 C24 H24 120.4 . . ?
C25 C24 H24 120.4 . . ?
N3 C17 H17A 109.5 . . ?
N3 C17 H17B 109.5 . . ?
N3 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.4(3) . . ?
C33 C32 H32 119.8 . . ?
N7 C36 H36A 110.2 . . ?
N7 C36 H36B 110.2 . . ?
C23 C36 N7 107.6(2) . . ?
C23 C36 H36A 110.2 . . ?
C23 C36 H36B 110.2 . . ?
H36A C36 H36B 108.5 . . ?
N3 C8 C9 112.8(2) . . ?
N3 C8 H8A 109.0 . . ?
N3 C8 H8B 109.0 . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C34 C33 H33 120.7 . . ?
C32 C33 C34 118.6(3) . . ?
C32 C33 H33 120.7 . . ?
C13 C12 H12 120.8 . . ?
C11 C12 C13 118.5(3) . . ?
C11 C12 H12 120.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C10 C11 H11 119.8 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.8 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N12 C46 C45 179.7(5) . . ?
N11 C44 C43 178.1(4) . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N7 C37 H37A 109.5 . . ?
N7 C37 H37B 109.5 . . ?
N7 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N5 C20 C21 179.7(5) . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 N1 C9 C10 173.87(19) . . . . ?
Ni1 N1 C9 C8 -8.5(3) . . . . ?
Ni1 N1 C13 C14 9.0(3) . . . . ?
Ni1 N1 C13 C12 -173.19(19) . . . . ?
Ni1 N2 C15 C2 -35.2(2) . . . . ?
Ni1 N2 C14 C13 32.0(2) . . . . ?
Ni1 N3 C7 C6 41.4(2) . . . . ?
Ni1 N3 C8 C9 -24.8(2) . . . . ?
Ni2 N6 C34 C35 4.0(3) . . . . ?
Ni2 N6 C34 C33 180.0(2) . . . . ?
Ni2 N6 C30 C29 -4.2(3) . . . . ?
Ni2 N6 C30 C31 179.8(2) . . . . ?
Ni2 N8 C29 C30 -30.3(2) . . . . ?
Ni2 N8 C28 C27 35.7(2) . . . . ?
Ni2 N7 C35 C34 26.1(2) . . . . ?
Ni2 N7 C36 C23 -39.0(3) . . . . ?
N1 C9 C10 C11 -0.7(4) . . . . ?
N1 C9 C8 N3 23.2(3) . . . . ?
N1 C13 C14 N2 -29.2(3) . . . . ?
N1 C13 C12 C11 -0.7(4) . . . . ?
N6 C34 C35 N7 -21.7(3) . . . . ?
N6 C34 C33 C32 0.4(4) . . . . ?
N6 C30 C29 N8 25.0(3) . . . . ?
N6 C30 C31 C32 0.1(4) . . . . ?
C2 C3 C4 C5 -6.3(4) . . . . ?
C6 C5 C4 C3 6.6(4) . . . . ?
C9 N1 C13 C14 -178.2(2) . . . . ?
C9 N1 C13 C12 -0.4(4) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C1 C2 C3 C4 -2.7(4) . . . . ?
C1 C2 C15 N2 64.4(3) . . . . ?
C1 C6 C5 C4 2.2(3) . . . . ?
C1 C6 C7 N3 -68.1(3) . . . . ?
C3 C2 C1 C6 11.6(4) . . . . ?
C3 C2 C15 N2 -102.0(3) . . . . ?
C13 N1 C9 C10 1.2(4) . . . . ?
C13 N1 C9 C8 178.8(2) . . . . ?
C13 C12 C11 C10 1.1(4) . . . . ?
C34 N6 C30 C29 176.8(2) . . . . ?
C34 N6 C30 C31 0.8(4) . . . . ?
C27 C26 C25 C24 6.8(4) . . . . ?
C26 C27 C22 C23 -11.5(4) . . . . ?
C26 C27 C28 N8 105.8(3) . . . . ?
C26 C25 C24 C23 -5.5(4) . . . . ?
C30 N6 C34 C35 -177.0(2) . . . . ?
C30 N6 C34 C33 -1.0(4) . . . . ?
C30 C31 C32 C33 -0.7(5) . . . . ?
C5 C6 C1 C2 -11.4(3) . . . . ?
C5 C6 C7 N3 97.2(3) . . . . ?
C15 N2 C14 C13 -85.1(3) . . . . ?
C15 C2 C1 C6 -155.7(2) . . . . ?
C15 C2 C3 C4 163.3(2) . . . . ?
C35 N7 C36 C23 76.5(3) . . . . ?
C35 C34 C33 C32 175.9(3) . . . . ?
C29 N8 C28 C27 -78.9(3) . . . . ?
C29 C30 C31 C32 -175.5(3) . . . . ?
C7 N3 C8 C9 91.8(3) . . . . ?
C7 C6 C1 C2 154.8(2) . . . . ?
C7 C6 C5 C4 -162.7(2) . . . . ?
C22 C27 C26 C25 1.5(4) . . . . ?
C22 C27 C28 N8 -63.0(3) . . . . ?
C22 C23 C24 C25 -4.2(4) . . . . ?
C22 C23 C36 N7 63.2(3) . . . . ?
C28 N8 C29 C30 87.2(2) . . . . ?
C28 C27 C26 C25 -167.1(2) . . . . ?
C28 C27 C22 C23 158.1(2) . . . . ?
C10 C9 C8 N3 -159.3(2) . . . . ?
C38 N8 C29 C30 -154.1(2) . . . . ?
C38 N8 C28 C27 162.7(2) . . . . ?
C31 C30 C29 N8 -159.1(2) . . . . ?
C31 C32 C33 C34 0.5(5) . . . . ?
C14 N2 C15 C2 78.9(3) . . . . ?
C14 C13 C12 C11 176.8(3) . . . . ?
C24 C23 C22 C27 12.9(4) . . . . ?
C24 C23 C36 N7 -104.5(3) . . . . ?
C17 N3 C7 C6 164.8(2) . . . . ?
C17 N3 C8 C9 -147.8(2) . . . . ?
C36 N7 C35 C34 -92.1(3) . . . . ?
C36 C23 C22 C27 -155.8(2) . . . . ?
C36 C23 C24 C25 163.2(3) . . . . ?
C8 N3 C7 C6 -74.3(3) . . . . ?
C8 C9 C10 C11 -178.1(3) . . . . ?
C33 C34 C35 N7 162.5(3) . . . . ?
C12 C13 C14 N2 153.1(2) . . . . ?
C16 N2 C15 C2 -161.5(2) . . . . ?
C16 N2 C14 C13 155.3(2) . . . . ?
C37 N7 C35 C34 149.0(2) . . . . ?
C37 N7 C36 C23 -164.3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT250_mo_ed36x_0m         
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PROBLEM: Large U3/U1 Ratio for Average U(i,j) Tensor .... 4.2 Note
RESPONSE: Fluorines on PF6- counteranion within unit cell are disordered, 
resulting in above alert.
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