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

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

data_jrw3015_disorder1
_database_code_depnum_ccdc_archive 'CCDC 2041406'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2020-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H33 F N7 Ni, 2(C4 H8 O)'
_chemical_formula_sum            'C44 H49 F N7 Ni O2'
_chemical_formula_weight         785.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.9266(7)
_cell_length_b                   11.3139(3)
_cell_length_c                   25.9903(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.369(4)
_cell_angle_gamma                90
_cell_volume                     3797.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    85(2)
_cell_measurement_reflns_used    4330
_cell_measurement_theta_min      3.4170
_cell_measurement_theta_max      65.2610

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_F_000             1660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.165
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62768
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      85(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57192
_diffrn_reflns_av_unetI/netI     0.0851
_diffrn_reflns_av_R_equivalents  0.1573
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.404
_diffrn_reflns_theta_max         69.450
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             6999
_reflns_number_gt                4293
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
One of two solvate THF molecules was refined as disordered. The two
disordered moieties were restrained to have similar geometries (SAME
command of Shelxl). Uij components of ADPs for disordered atoms
closer to each other than 2.0 Angstrom were restrained to be similar
(SIMU command of Shelxl). Subject to these conditions the occupancy
ratio refined to 0.814(8) to 0.186(8).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1008P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6999
_refine_ls_number_parameters     551
_refine_ls_number_restraints     172
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.0634
_refine_ls_wR_factor_ref         0.1837
_refine_ls_wR_factor_gt          0.1521
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.981
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.57918(6) 0.43124(5) 0.32476(2) 0.0349(2) Uani 1 1 d . . . . .
F1 F 0.61297(18) 0.30202(17) 0.38078(8) 0.0358(5) Uani 1 1 d . . . . .
N1 N 0.5459(3) 0.5596(2) 0.26998(12) 0.0324(7) Uani 1 1 d . . . . .
N2 N 0.4207(3) 0.4068(2) 0.31954(12) 0.0341(8) Uani 1 1 d . . . . .
N3 N 0.4153(3) 0.2468(3) 0.37343(13) 0.0353(8) Uani 1 1 d . . . . .
H1D H 0.490(4) 0.265(4) 0.3794(19) 0.053 Uiso 1 1 d . U . . .
N4 N 0.6776(3) 0.3728(2) 0.26974(12) 0.0339(7) Uani 1 1 d . . . . .
N5 N 0.7651(3) 0.2401(3) 0.32138(13) 0.0362(8) Uani 1 1 d . . . . .
H1C H 0.705(4) 0.263(4) 0.342(2) 0.054 Uiso 1 1 d . U . . .
N6 N 0.6227(3) 0.5815(2) 0.36867(12) 0.0327(7) Uani 1 1 d . . . . .
N7 N 0.6352(3) 0.4874(3) 0.44632(13) 0.0366(8) Uani 1 1 d . . . . .
H1 H 0.618(4) 0.428(5) 0.426(2) 0.055 Uiso 1 1 d . U . . .
C1 C 0.4359(3) 0.5902(3) 0.27309(16) 0.0360(9) Uani 1 1 d . . . . .
H1A H 0.410318 0.624411 0.239881 0.043 Uiso 1 1 calc R U . . .
H1B H 0.427758 0.650548 0.300214 0.043 Uiso 1 1 calc R U . . .
C2 C 0.3726(3) 0.4824(3) 0.28524(15) 0.0356(9) Uani 1 1 d . . . . .
C3 C 0.2734(3) 0.4661(3) 0.26548(16) 0.0375(10) Uani 1 1 d . . . . .
H3 H 0.243506 0.520152 0.241175 0.045 Uiso 1 1 calc R U . . .
C4 C 0.2177(3) 0.3686(3) 0.28182(16) 0.0386(9) Uani 1 1 d . . . . .
H4 H 0.149829 0.353703 0.267903 0.046 Uiso 1 1 calc R U . . .
C5 C 0.2618(3) 0.2944(3) 0.31819(16) 0.0381(10) Uani 1 1 d . . . . .
H5 H 0.224048 0.228645 0.330201 0.046 Uiso 1 1 calc R U . . .
C6 C 0.3621(3) 0.3158(3) 0.33748(15) 0.0344(9) Uani 1 1 d . . . . .
C7 C 0.3757(3) 0.1586(3) 0.40547(15) 0.0344(9) Uani 1 1 d . . . . .
C8 C 0.2755(4) 0.1587(3) 0.42349(16) 0.0385(10) Uani 1 1 d . . . . .
H8 H 0.228796 0.220700 0.414222 0.046 Uiso 1 1 calc R U . . .
C9 C 0.2444(4) 0.0672(4) 0.45513(17) 0.0451(11) Uani 1 1 d . . . . .
H9 H 0.175745 0.066536 0.466808 0.054 Uiso 1 1 calc R U . . .
C10 C 0.3118(4) -0.0229(4) 0.46990(17) 0.0471(12) Uani 1 1 d . . . . .
H10 H 0.289516 -0.085247 0.491271 0.057 Uiso 1 1 calc R U . . .
C11 C 0.4115(4) -0.0209(3) 0.45318(16) 0.0432(11) Uani 1 1 d . . . . .
H11 H 0.458568 -0.081618 0.463681 0.052 Uiso 1 1 calc R U . . .
C12 C 0.4442(4) 0.0687(3) 0.42121(16) 0.0387(9) Uani 1 1 d . . . . .
H12 H 0.513244 0.068946 0.409986 0.046 Uiso 1 1 calc R U . . .
C13 C 0.5666(3) 0.5050(3) 0.21985(15) 0.0353(9) Uani 1 1 d . . . . .
H13A H 0.577360 0.567807 0.194092 0.042 Uiso 1 1 calc R U . . .
H13B H 0.505783 0.457643 0.207934 0.042 Uiso 1 1 calc R U . . .
C14 C 0.6603(3) 0.4271(3) 0.22382(15) 0.0336(9) Uani 1 1 d . . . . .
C15 C 0.7206(3) 0.4083(3) 0.18155(15) 0.0362(9) Uani 1 1 d . . . . .
H15 H 0.707923 0.450299 0.150279 0.043 Uiso 1 1 calc R U . . .
C16 C 0.7999(3) 0.3260(3) 0.18655(16) 0.0376(9) Uani 1 1 d . . . . .
H16 H 0.841373 0.309602 0.158069 0.045 Uiso 1 1 calc R U . . .
C17 C 0.8187(3) 0.2684(3) 0.23218(15) 0.0354(9) Uani 1 1 d . . . . .
H17 H 0.873008 0.211973 0.235577 0.042 Uiso 1 1 calc R U . . .
C18 C 0.7569(3) 0.2936(3) 0.27405(15) 0.0331(9) Uani 1 1 d . . . . .
C19 C 0.8413(3) 0.1621(3) 0.34170(15) 0.0331(9) Uani 1 1 d . . . . .
C20 C 0.9439(3) 0.1601(3) 0.32811(17) 0.0391(10) Uani 1 1 d . . . . .
H20 H 0.966934 0.212718 0.302478 0.047 Uiso 1 1 calc R U . . .
C21 C 1.0125(4) 0.0820(3) 0.35173(16) 0.0408(10) Uani 1 1 d . . . . .
H21 H 1.082249 0.080305 0.341568 0.049 Uiso 1 1 calc R U . . .
C22 C 0.9818(4) 0.0059(3) 0.39006(16) 0.0415(10) Uani 1 1 d . . . . .
H22 H 1.029936 -0.047188 0.406208 0.050 Uiso 1 1 calc R U . . .
C23 C 0.8805(4) 0.0085(3) 0.40429(16) 0.0403(10) Uani 1 1 d . . . . .
H23 H 0.858748 -0.042530 0.430787 0.048 Uiso 1 1 calc R U . . .
C24 C 0.8096(4) 0.0850(3) 0.38036(16) 0.0385(9) Uani 1 1 d . . . . .
H24 H 0.739612 0.085170 0.390144 0.046 Uiso 1 1 calc R U . . .
C25 C 0.6145(4) 0.6606(3) 0.28214(15) 0.0374(9) Uani 1 1 d . . . . .
H25A H 0.586699 0.732289 0.264698 0.045 Uiso 1 1 calc R U . . .
H25B H 0.684050 0.644665 0.269106 0.045 Uiso 1 1 calc R U . . .
C26 C 0.6234(3) 0.6816(3) 0.33913(15) 0.0340(9) Uani 1 1 d . . . . .
C27 C 0.6355(3) 0.7933(3) 0.36044(15) 0.0350(9) Uani 1 1 d . . . . .
H27 H 0.635342 0.861435 0.339049 0.042 Uiso 1 1 calc R U . . .
C28 C 0.6479(3) 0.8040(3) 0.41298(16) 0.0374(9) Uani 1 1 d . . . . .
H28 H 0.656497 0.879945 0.428175 0.045 Uiso 1 1 calc R U . . .
C29 C 0.6478(3) 0.7046(3) 0.44372(16) 0.0367(9) Uani 1 1 d . . . . .
H29 H 0.655127 0.711078 0.480129 0.044 Uiso 1 1 calc R U . . .
C30 C 0.6366(3) 0.5927(3) 0.41978(15) 0.0343(9) Uani 1 1 d . . . . .
C31 C 0.6551(3) 0.4654(3) 0.49884(15) 0.0332(9) Uani 1 1 d . . . . .
C32 C 0.7264(3) 0.5281(3) 0.52987(16) 0.0364(9) Uani 1 1 d . . . . .
H32 H 0.761480 0.593998 0.516123 0.044 Uiso 1 1 calc R U . . .
C33 C 0.7463(4) 0.4950(3) 0.58073(16) 0.0390(10) Uani 1 1 d . . . . .
H33 H 0.795200 0.538357 0.601502 0.047 Uiso 1 1 calc R U . . .
C34 C 0.6955(4) 0.3988(3) 0.60161(16) 0.0406(10) Uani 1 1 d . . . . .
H34 H 0.708984 0.376493 0.636473 0.049 Uiso 1 1 calc R U . . .
C35 C 0.6251(4) 0.3365(3) 0.57083(16) 0.0412(10) Uani 1 1 d . . . . .
H35 H 0.590416 0.270411 0.584649 0.049 Uiso 1 1 calc R U . . .
C36 C 0.6043(3) 0.3689(3) 0.52021(16) 0.0384(10) Uani 1 1 d . . . . .
H36 H 0.555043 0.325436 0.499720 0.046 Uiso 1 1 calc R U . . .
O1 O 0.9292(3) 0.6695(2) 0.27864(12) 0.0517(8) Uani 1 1 d . . . . .
C37 C 0.9277(4) 0.5435(3) 0.28036(19) 0.0509(12) Uani 1 1 d . . . . .
H37A H 0.995434 0.510999 0.270876 0.061 Uiso 1 1 calc R U . . .
H37B H 0.873321 0.511972 0.256181 0.061 Uiso 1 1 calc R U . . .
C38 C 0.9051(6) 0.5106(4) 0.3353(2) 0.081(2) Uani 1 1 d . . . . .
H38A H 0.830714 0.492763 0.338498 0.097 Uiso 1 1 calc R U . . .
H38B H 0.946258 0.440829 0.346658 0.097 Uiso 1 1 calc R U . . .
C39 C 0.9352(6) 0.6151(5) 0.3656(2) 0.0770(18) Uani 1 1 d . . . . .
H39A H 1.009027 0.611097 0.377138 0.092 Uiso 1 1 calc R U . . .
H39B H 0.892365 0.622687 0.396132 0.092 Uiso 1 1 calc R U . . .
C40 C 0.9163(4) 0.7157(4) 0.32941(18) 0.0498(12) Uani 1 1 d . . . . .
H40A H 0.845312 0.747116 0.332560 0.060 Uiso 1 1 calc R U . . .
H40B H 0.966366 0.780273 0.336933 0.060 Uiso 1 1 calc R U . . .
O2 O 1.0678(3) 0.2949(4) 0.48543(19) 0.0583(12) Uani 0.814(8) 1 d D U P A 1
C41 C 0.9970(6) 0.2223(5) 0.5121(3) 0.0522(15) Uani 0.814(8) 1 d D U P A 1
H41A H 1.019496 0.214075 0.548824 0.063 Uiso 0.814(8) 1 calc R U P A 1
H41B H 0.992347 0.142598 0.496448 0.063 Uiso 0.814(8) 1 calc R U P A 1
C42 C 0.8941(7) 0.2847(7) 0.5070(3) 0.0630(18) Uani 0.814(8) 1 d D U P A 1
H42A H 0.837049 0.226657 0.502960 0.076 Uiso 0.814(8) 1 calc R U P A 1
H42B H 0.882700 0.333313 0.537932 0.076 Uiso 0.814(8) 1 calc R U P A 1
C43 C 0.8980(7) 0.3611(7) 0.4604(3) 0.0515(18) Uani 0.814(8) 1 d D U P A 1
H43A H 0.878621 0.443555 0.468467 0.062 Uiso 0.814(8) 1 calc R U P A 1
H43B H 0.850781 0.331108 0.432428 0.062 Uiso 0.814(8) 1 calc R U P A 1
C44 C 1.0101(6) 0.3538(6) 0.4454(3) 0.0494(15) Uani 0.814(8) 1 d D U P A 1
H44A H 1.014887 0.309589 0.412723 0.059 Uiso 0.814(8) 1 calc R U P A 1
H44B H 1.038191 0.434171 0.440435 0.059 Uiso 0.814(8) 1 calc R U P A 1
O2B O 0.9578(17) 0.2575(18) 0.5335(8) 0.060(3) Uani 0.186(8) 1 d D U P A 2
C41B C 0.869(2) 0.263(4) 0.4967(12) 0.055(3) Uani 0.186(8) 1 d D U P A 2
H41C H 0.808073 0.297777 0.512684 0.066 Uiso 0.186(8) 1 calc R U P A 2
H41D H 0.850817 0.183024 0.483565 0.066 Uiso 0.186(8) 1 calc R U P A 2
C42B C 0.906(3) 0.340(4) 0.4545(15) 0.053(3) Uani 0.186(8) 1 d D U P A 2
H42C H 0.872275 0.317374 0.421096 0.064 Uiso 0.186(8) 1 calc R U P A 2
H42D H 0.890126 0.423842 0.461515 0.064 Uiso 0.186(8) 1 calc R U P A 2
C43B C 1.020(3) 0.322(3) 0.4535(14) 0.053(3) Uani 0.186(8) 1 d D U P A 2
H43C H 1.057204 0.398011 0.455904 0.063 Uiso 0.186(8) 1 calc R U P A 2
H43D H 1.038731 0.280389 0.421693 0.063 Uiso 0.186(8) 1 calc R U P A 2
C44B C 1.043(2) 0.245(3) 0.5013(11) 0.056(3) Uani 0.186(8) 1 d D U P A 2
H44C H 1.052029 0.161386 0.491289 0.067 Uiso 0.186(8) 1 calc R U P A 2
H44D H 1.107860 0.272115 0.519540 0.067 Uiso 0.186(8) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 N4 2.062(3) . ?
Ni1 N2 2.066(4) . ?
Ni1 N1 2.067(3) . ?
Ni1 F1 2.097(2) . ?
Ni1 N6 2.111(3) . ?
N1 C1 1.469(5) . ?
N1 C25 1.473(5) . ?
N1 C13 1.476(5) . ?
N2 C2 1.366(5) . ?
N2 C6 1.371(5) . ?
N3 C6 1.379(5) . ?
N3 C7 1.410(5) . ?
N3 H1D 1.00(6) . ?
N4 C14 1.353(5) . ?
N4 C18 1.363(5) . ?
N5 C18 1.371(5) . ?
N5 C19 1.409(5) . ?
N5 H1C 0.99(6) . ?
N6 C30 1.339(5) . ?
N6 C26 1.369(5) . ?
N7 C30 1.377(5) . ?
N7 C31 1.401(5) . ?
N7 H1 0.88(5) . ?
C1 C2 1.510(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.373(6) . ?
C3 C4 1.394(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(6) . ?
C5 H5 0.9500 . ?
C7 C8 1.396(6) . ?
C7 C12 1.399(6) . ?
C8 C9 1.391(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(6) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.498(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.390(6) . ?
C15 C16 1.387(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.366(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.406(6) . ?
C17 H17 0.9500 . ?
C19 C20 1.387(6) . ?
C19 C24 1.404(6) . ?
C20 C21 1.378(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.376(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.500(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.386(5) . ?
C27 C28 1.374(6) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.416(5) . ?
C29 H29 0.9500 . ?
C31 C32 1.393(6) . ?
C31 C36 1.400(5) . ?
C32 C33 1.388(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.393(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(6) . ?
C34 H34 0.9500 . ?
C35 C36 1.381(6) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O1 C37 1.427(5) . ?
O1 C40 1.435(6) . ?
C37 C38 1.515(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.464(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.490(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
O2 C44 1.420(8) . ?
O2 C41 1.431(8) . ?
C41 C42 1.507(12) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.490(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.519(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O2B C44B 1.422(19) . ?
O2B C41B 1.46(2) . ?
C41B C42B 1.50(2) . ?
C41B H41C 0.9900 . ?
C41B H41D 0.9900 . ?
C42B C43B 1.48(2) . ?
C42B H42C 0.9900 . ?
C42B H42D 0.9900 . ?
C43B C44B 1.54(2) . ?
C43B H43C 0.9900 . ?
C43B H43D 0.9900 . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Ni1 N2 123.38(13) . . ?
N4 Ni1 N1 82.21(12) . . ?
N2 Ni1 N1 82.59(13) . . ?
N4 Ni1 F1 98.13(10) . . ?
N2 Ni1 F1 97.46(11) . . ?
N1 Ni1 F1 179.55(10) . . ?
N4 Ni1 N6 118.36(13) . . ?
N2 Ni1 N6 112.61(12) . . ?
N1 Ni1 N6 81.36(12) . . ?
F1 Ni1 N6 98.21(10) . . ?
C1 N1 C25 112.4(3) . . ?
C1 N1 C13 111.0(3) . . ?
C25 N1 C13 112.6(3) . . ?
C1 N1 Ni1 107.6(2) . . ?
C25 N1 Ni1 106.9(2) . . ?
C13 N1 Ni1 105.9(2) . . ?
C2 N2 C6 116.7(4) . . ?
C2 N2 Ni1 112.5(3) . . ?
C6 N2 Ni1 129.6(3) . . ?
C6 N3 C7 128.1(4) . . ?
C6 N3 H1D 116(3) . . ?
C7 N3 H1D 115(3) . . ?
C14 N4 C18 117.9(3) . . ?
C14 N4 Ni1 112.5(3) . . ?
C18 N4 Ni1 129.6(3) . . ?
C18 N5 C19 129.8(4) . . ?
C18 N5 H1C 110(3) . . ?
C19 N5 H1C 121(3) . . ?
C30 N6 C26 118.3(3) . . ?
C30 N6 Ni1 129.4(2) . . ?
C26 N6 Ni1 111.8(2) . . ?
C30 N7 C31 129.5(3) . . ?
C30 N7 H1 112(3) . . ?
C31 N7 H1 118(3) . . ?
N1 C1 C2 110.8(3) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C3 123.5(4) . . ?
N2 C2 C1 114.0(4) . . ?
C3 C2 C1 122.4(4) . . ?
C2 C3 C4 118.6(4) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 119.8(4) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
N2 C6 N3 112.9(4) . . ?
N2 C6 C5 121.8(4) . . ?
N3 C6 C5 125.2(4) . . ?
C8 C7 C12 119.2(4) . . ?
C8 C7 N3 124.3(4) . . ?
C12 C7 N3 116.5(4) . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 121.2(5) . . ?
C10 C9 H9 119.4 . . ?
C8 C9 H9 119.4 . . ?
C11 C10 C9 119.1(4) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 120.9(4) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C11 C12 C7 120.1(4) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
N1 C13 C14 111.1(3) . . ?
N1 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N1 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N4 C14 C15 123.4(4) . . ?
N4 C14 C13 115.6(3) . . ?
C15 C14 C13 121.0(3) . . ?
C16 C15 C14 117.8(4) . . ?
C16 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
C17 C16 C15 120.4(4) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 119.3(4) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
N4 C18 N5 113.2(3) . . ?
N4 C18 C17 121.3(4) . . ?
N5 C18 C17 125.4(4) . . ?
C20 C19 C24 118.9(4) . . ?
C20 C19 N5 125.1(3) . . ?
C24 C19 N5 115.9(4) . . ?
C21 C20 C19 120.1(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 121.3(4) . . ?
C20 C21 H21 119.3 . . ?
C22 C21 H21 119.3 . . ?
C23 C22 C21 118.9(4) . . ?
C23 C22 H22 120.5 . . ?
C21 C22 H22 120.5 . . ?
C22 C23 C24 120.7(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C19 120.1(4) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
N1 C25 C26 110.9(3) . . ?
N1 C25 H25A 109.5 . . ?
C26 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 108.1 . . ?
N6 C26 C27 122.3(4) . . ?
N6 C26 C25 114.8(3) . . ?
C27 C26 C25 122.9(3) . . ?
C28 C27 C26 118.9(3) . . ?
C28 C27 H27 120.5 . . ?
C26 C27 H27 120.5 . . ?
C27 C28 C29 120.1(3) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 118.5(4) . . ?
C28 C29 H29 120.7 . . ?
C30 C29 H29 120.7 . . ?
N6 C30 N7 114.3(3) . . ?
N6 C30 C29 121.9(3) . . ?
N7 C30 C29 123.8(4) . . ?
C32 C31 C36 118.5(4) . . ?
C32 C31 N7 124.3(3) . . ?
C36 C31 N7 117.0(4) . . ?
C33 C32 C31 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C32 C33 C34 120.6(4) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 118.9(4) . . ?
C35 C34 H34 120.5 . . ?
C33 C34 H34 120.5 . . ?
C34 C35 C36 120.9(4) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 H35 119.5 . . ?
C35 C36 C31 120.6(4) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C37 O1 C40 109.4(3) . . ?
O1 C37 C38 106.2(4) . . ?
O1 C37 H37A 110.5 . . ?
C38 C37 H37A 110.5 . . ?
O1 C37 H37B 110.5 . . ?
C38 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?
C39 C38 C37 104.6(4) . . ?
C39 C38 H38A 110.8 . . ?
C37 C38 H38A 110.8 . . ?
C39 C38 H38B 110.8 . . ?
C37 C38 H38B 110.8 . . ?
H38A C38 H38B 108.9 . . ?
C38 C39 C40 104.2(4) . . ?
C38 C39 H39A 110.9 . . ?
C40 C39 H39A 110.9 . . ?
C38 C39 H39B 110.9 . . ?
C40 C39 H39B 110.9 . . ?
H39A C39 H39B 108.9 . . ?
O1 C40 C39 106.2(4) . . ?
O1 C40 H40A 110.5 . . ?
C39 C40 H40A 110.5 . . ?
O1 C40 H40B 110.5 . . ?
C39 C40 H40B 110.5 . . ?
H40A C40 H40B 108.7 . . ?
C44 O2 C41 107.3(5) . . ?
O2 C41 C42 105.5(5) . . ?
O2 C41 H41A 110.6 . . ?
C42 C41 H41A 110.6 . . ?
O2 C41 H41B 110.6 . . ?
C42 C41 H41B 110.6 . . ?
H41A C41 H41B 108.8 . . ?
C43 C42 C41 106.6(7) . . ?
C43 C42 H42A 110.4 . . ?
C41 C42 H42A 110.4 . . ?
C43 C42 H42B 110.4 . . ?
C41 C42 H42B 110.4 . . ?
H42A C42 H42B 108.6 . . ?
C42 C43 C44 104.0(7) . . ?
C42 C43 H43A 111.0 . . ?
C44 C43 H43A 111.0 . . ?
C42 C43 H43B 111.0 . . ?
C44 C43 H43B 111.0 . . ?
H43A C43 H43B 109.0 . . ?
O2 C44 C43 108.4(6) . . ?
O2 C44 H44A 110.0 . . ?
C43 C44 H44A 110.0 . . ?
O2 C44 H44B 110.0 . . ?
C43 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
C44B O2B C41B 103.1(18) . . ?
O2B C41B C42B 103.8(18) . . ?
O2B C41B H41C 111.0 . . ?
C42B C41B H41C 111.0 . . ?
O2B C41B H41D 111.0 . . ?
C42B C41B H41D 111.0 . . ?
H41C C41B H41D 109.0 . . ?
C43B C42B C41B 106.2(19) . . ?
C43B C42B H42C 110.5 . . ?
C41B C42B H42C 110.5 . . ?
C43B C42B H42D 110.5 . . ?
C41B C42B H42D 110.5 . . ?
H42C C42B H42D 108.7 . . ?
C42B C43B C44B 103.2(18) . . ?
C42B C43B H43C 111.1 . . ?
C44B C43B H43C 111.1 . . ?
C42B C43B H43D 111.1 . . ?
C44B C43B H43D 111.1 . . ?
H43C C43B H43D 109.1 . . ?
O2B C44B C43B 106.7(17) . . ?
O2B C44B H44C 110.4 . . ?
C43B C44B H44C 110.4 . . ?
O2B C44B H44D 110.4 . . ?
C43B C44B H44D 110.4 . . ?
H44C C44B H44D 108.6 . . ?

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
C25 N1 C1 C2 -153.5(3) . . . . ?
C13 N1 C1 C2 79.4(4) . . . . ?
Ni1 N1 C1 C2 -36.1(4) . . . . ?
C6 N2 C2 C3 -5.2(5) . . . . ?
Ni1 N2 C2 C3 163.6(3) . . . . ?
C6 N2 C2 C1 171.4(3) . . . . ?
Ni1 N2 C2 C1 -19.8(4) . . . . ?
N1 C1 C2 N2 38.2(4) . . . . ?
N1 C1 C2 C3 -145.2(4) . . . . ?
N2 C2 C3 C4 1.2(6) . . . . ?
C1 C2 C3 C4 -175.1(4) . . . . ?
C2 C3 C4 C5 2.1(6) . . . . ?
C3 C4 C5 C6 -1.4(6) . . . . ?
C2 N2 C6 N3 -177.5(3) . . . . ?
Ni1 N2 C6 N3 16.0(5) . . . . ?
C2 N2 C6 C5 5.9(5) . . . . ?
Ni1 N2 C6 C5 -160.5(3) . . . . ?
C7 N3 C6 N2 169.2(3) . . . . ?
C7 N3 C6 C5 -14.4(6) . . . . ?
C4 C5 C6 N2 -2.8(6) . . . . ?
C4 C5 C6 N3 -178.9(4) . . . . ?
C6 N3 C7 C8 -29.7(6) . . . . ?
C6 N3 C7 C12 152.8(4) . . . . ?
C12 C7 C8 C9 -2.4(6) . . . . ?
N3 C7 C8 C9 -179.8(4) . . . . ?
C7 C8 C9 C10 1.2(6) . . . . ?
C8 C9 C10 C11 0.5(6) . . . . ?
C9 C10 C11 C12 -1.2(6) . . . . ?
C10 C11 C12 C7 0.0(6) . . . . ?
C8 C7 C12 C11 1.8(6) . . . . ?
N3 C7 C12 C11 179.4(4) . . . . ?
C1 N1 C13 C14 -154.8(3) . . . . ?
C25 N1 C13 C14 78.2(4) . . . . ?
Ni1 N1 C13 C14 -38.3(3) . . . . ?
C18 N4 C14 C15 -1.6(5) . . . . ?
Ni1 N4 C14 C15 176.0(3) . . . . ?
C18 N4 C14 C13 174.8(3) . . . . ?
Ni1 N4 C14 C13 -7.7(4) . . . . ?
N1 C13 C14 N4 31.8(4) . . . . ?
N1 C13 C14 C15 -151.7(3) . . . . ?
N4 C14 C15 C16 2.5(6) . . . . ?
C13 C14 C15 C16 -173.6(3) . . . . ?
C14 C15 C16 C17 -1.6(6) . . . . ?
C15 C16 C17 C18 -0.1(6) . . . . ?
C14 N4 C18 N5 -177.4(3) . . . . ?
Ni1 N4 C18 N5 5.5(5) . . . . ?
C14 N4 C18 C17 -0.3(5) . . . . ?
Ni1 N4 C18 C17 -177.3(3) . . . . ?
C19 N5 C18 N4 -174.0(3) . . . . ?
C19 N5 C18 C17 9.0(6) . . . . ?
C16 C17 C18 N4 1.1(6) . . . . ?
C16 C17 C18 N5 177.9(4) . . . . ?
C18 N5 C19 C20 28.8(6) . . . . ?
C18 N5 C19 C24 -154.2(4) . . . . ?
C24 C19 C20 C21 1.2(6) . . . . ?
N5 C19 C20 C21 178.0(4) . . . . ?
C19 C20 C21 C22 -1.4(6) . . . . ?
C20 C21 C22 C23 0.4(6) . . . . ?
C21 C22 C23 C24 0.8(6) . . . . ?
C22 C23 C24 C19 -1.0(6) . . . . ?
C20 C19 C24 C23 0.0(6) . . . . ?
N5 C19 C24 C23 -177.2(3) . . . . ?
C1 N1 C25 C26 77.1(4) . . . . ?
C13 N1 C25 C26 -156.6(3) . . . . ?
Ni1 N1 C25 C26 -40.8(4) . . . . ?
C30 N6 C26 C27 -1.5(6) . . . . ?
Ni1 N6 C26 C27 171.0(3) . . . . ?
C30 N6 C26 C25 176.1(4) . . . . ?
Ni1 N6 C26 C25 -11.5(4) . . . . ?
N1 C25 C26 N6 35.6(5) . . . . ?
N1 C25 C26 C27 -146.8(4) . . . . ?
N6 C26 C27 C28 0.4(6) . . . . ?
C25 C26 C27 C28 -177.0(4) . . . . ?
C26 C27 C28 C29 -0.2(7) . . . . ?
C27 C28 C29 C30 1.1(6) . . . . ?
C26 N6 C30 N7 -179.7(4) . . . . ?
Ni1 N6 C30 N7 9.4(6) . . . . ?
C26 N6 C30 C29 2.5(6) . . . . ?
Ni1 N6 C30 C29 -168.5(3) . . . . ?
C31 N7 C30 N6 174.4(4) . . . . ?
C31 N7 C30 C29 -7.8(7) . . . . ?
C28 C29 C30 N6 -2.3(7) . . . . ?
C28 C29 C30 N7 -179.9(4) . . . . ?
C30 N7 C31 C32 -33.4(7) . . . . ?
C30 N7 C31 C36 150.7(4) . . . . ?
C36 C31 C32 C33 0.2(6) . . . . ?
N7 C31 C32 C33 -175.6(4) . . . . ?
C31 C32 C33 C34 -0.1(6) . . . . ?
C32 C33 C34 C35 0.3(6) . . . . ?
C33 C34 C35 C36 -0.5(6) . . . . ?
C34 C35 C36 C31 0.6(6) . . . . ?
C32 C31 C36 C35 -0.5(6) . . . . ?
N7 C31 C36 C35 175.6(4) . . . . ?
C40 O1 C37 C38 4.0(6) . . . . ?
O1 C37 C38 C39 -21.7(7) . . . . ?
C37 C38 C39 C40 30.3(7) . . . . ?
C37 O1 C40 C39 15.1(6) . . . . ?
C38 C39 C40 O1 -28.4(7) . . . . ?
C44 O2 C41 C42 -29.7(7) . . . . ?
O2 C41 C42 C43 23.5(8) . . . . ?
C41 C42 C43 C44 -8.6(8) . . . . ?
C41 O2 C44 C43 24.7(7) . . . . ?
C42 C43 C44 O2 -9.3(8) . . . . ?
C44B O2B C41B C42B -42(3) . . . . ?
O2B C41B C42B C43B 30(4) . . . . ?
C41B C42B C43B C44B -7(4) . . . . ?
C41B O2B C44B C43B 37(3) . . . . ?
C42B C43B C44B O2B -19(4) . . . . ?

_refine_diff_density_max         0.509
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.070


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF, pentane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_JRW3190_0m
_database_code_depnum_ccdc_archive 'CCDC 2041408'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2020-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H33 Cl2 N7 Ni'
_chemical_formula_weight         693.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   9.3841(4)
_cell_length_b                   24.5577(13)
_cell_length_c                   14.2540(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.5049(17)
_cell_angle_gamma                90
_cell_volume                     3248.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9794
_cell_measurement_theta_min      2.1997
_cell_measurement_theta_max      33.1804

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             1440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.800
_shelx_estimated_absorpt_T_min   0.667
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6558
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            48280
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.200
_diffrn_reflns_theta_max         33.196
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             12165
_reflns_number_gt                9957
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex3 v2018.7-2 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1030 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²+1.3222P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0021(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         12165
_refine_ls_number_parameters     428
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.0773
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.07797(13) 0.25921(5) 0.04720(9) 0.0182(2) Uani 1 1 d . . . . .
H1A H 0.160469 0.284755 0.053820 0.022 Uiso 1 1 calc R U . . .
H1AB H -0.006866 0.277916 0.011834 0.022 Uiso 1 1 calc R U . . .
C2 C 0.11281(12) 0.20934(5) -0.00620(8) 0.0170(2) Uani 1 1 d . . . . .
C3 C 0.07448(15) 0.20609(6) -0.10327(9) 0.0227(2) Uani 1 1 d . . . . .
H3 H 0.023615 0.234912 -0.137883 0.027 Uiso 1 1 calc R U . . .
C4 C 0.11254(15) 0.15927(6) -0.14916(9) 0.0232(2) Uani 1 1 d . . . . .
H4 H 0.089890 0.156194 -0.216142 0.028 Uiso 1 1 calc R U . . .
C5 C 0.18295(14) 0.11762(6) -0.09706(9) 0.0210(2) Uani 1 1 d . . . . .
H5 H 0.208788 0.085449 -0.127501 0.025 Uiso 1 1 calc R U . . .
C6 C 0.21628(12) 0.12331(5) 0.00214(8) 0.0165(2) Uani 1 1 d . . . . .
C7 C 0.29400(13) 0.02794(5) 0.04389(9) 0.0189(2) Uani 1 1 d . . . . .
C8 C 0.40814(15) -0.00140(6) 0.09431(11) 0.0260(3) Uani 1 1 d . . . . .
H8 H 0.483094 0.017351 0.133500 0.031 Uiso 1 1 calc R U . . .
C9 C 0.41264(18) -0.05746(7) 0.08751(12) 0.0333(3) Uani 1 1 d . . . . .
H9 H 0.489996 -0.077013 0.122802 0.040 Uiso 1 1 calc R U . . .
C10 C 0.3052(2) -0.08550(7) 0.02959(13) 0.0377(4) Uani 1 1 d . . . . .
H10 H 0.309349 -0.124018 0.024435 0.045 Uiso 1 1 calc R U . . .
C11 C 0.1918(2) -0.05674(7) -0.02060(12) 0.0355(3) Uani 1 1 d . . . . .
H11 H 0.117820 -0.075711 -0.060246 0.043 Uiso 1 1 calc R U . . .
C12 C 0.18529(15) -0.00029(6) -0.01349(10) 0.0254(3) Uani 1 1 d . . . . .
H12 H 0.106621 0.019031 -0.047793 0.030 Uiso 1 1 calc R U . . .
C13 C -0.09419(12) 0.21524(5) 0.13450(10) 0.0198(2) Uani 1 1 d . . . . .
H13A H -0.123082 0.203535 0.067942 0.024 Uiso 1 1 calc R U . . .
H13B H -0.166864 0.241735 0.149800 0.024 Uiso 1 1 calc R U . . .
C14 C -0.09655(12) 0.16634(5) 0.19814(9) 0.0167(2) Uani 1 1 d . . . . .
C15 C -0.22467(13) 0.15068(6) 0.22618(11) 0.0245(3) Uani 1 1 d . . . . .
H15 H -0.308007 0.173016 0.214011 0.029 Uiso 1 1 calc R U . . .
C16 C -0.22814(14) 0.10088(6) 0.27311(12) 0.0284(3) Uani 1 1 d . . . . .
H16 H -0.314562 0.089011 0.293980 0.034 Uiso 1 1 calc R U . . .
C17 C -0.10680(13) 0.06912(6) 0.28905(10) 0.0223(2) Uani 1 1 d . . . . .
H17 H -0.109121 0.034654 0.319058 0.027 Uiso 1 1 calc R U . . .
C18 C 0.02197(11) 0.08846(5) 0.26012(9) 0.0151(2) Uani 1 1 d . . . . .
C19 C 0.15294(12) 0.00462(5) 0.31368(9) 0.0174(2) Uani 1 1 d . . . . .
C20 C 0.16124(14) -0.00298(6) 0.41103(10) 0.0226(2) Uani 1 1 d . . . . .
H20 H 0.158494 0.027443 0.451890 0.027 Uiso 1 1 calc R U . . .
C21 C 0.17361(15) -0.05548(6) 0.44817(10) 0.0267(3) Uani 1 1 d . . . . .
H21 H 0.178796 -0.060822 0.514595 0.032 Uiso 1 1 calc R U . . .
C22 C 0.17842(14) -0.10002(5) 0.38898(11) 0.0254(3) Uani 1 1 d . . . . .
H22 H 0.186800 -0.135754 0.414740 0.030 Uiso 1 1 calc R U . . .
C23 C 0.17097(14) -0.09225(6) 0.29245(11) 0.0251(3) Uani 1 1 d . . . . .
H23 H 0.174953 -0.122720 0.251862 0.030 Uiso 1 1 calc R U . . .
C24 C 0.15765(13) -0.03999(6) 0.25424(10) 0.0213(2) Uani 1 1 d . . . . .
H24 H 0.151796 -0.034850 0.187727 0.026 Uiso 1 1 calc R U . . .
C25 C 0.05495(14) 0.28995(5) 0.20728(9) 0.0187(2) Uani 1 1 d . . . . .
H25A H -0.032225 0.312810 0.191648 0.022 Uiso 1 1 calc R U . . .
H25B H 0.140178 0.312500 0.200232 0.022 Uiso 1 1 calc R U . . .
C26 C 0.06583(12) 0.26981(5) 0.30751(9) 0.0166(2) Uani 1 1 d . . . . .
C27 C -0.01008(14) 0.29479(5) 0.37157(10) 0.0212(2) Uani 1 1 d . . . . .
H27 H -0.072438 0.324588 0.352935 0.025 Uiso 1 1 calc R U . . .
C28 C 0.00733(14) 0.27509(5) 0.46416(10) 0.0216(2) Uani 1 1 d . . . . .
H28 H -0.042741 0.291603 0.509977 0.026 Uiso 1 1 calc R U . . .
C29 C 0.09748(13) 0.23157(5) 0.48894(9) 0.0181(2) Uani 1 1 d . . . . .
H29 H 0.111032 0.217999 0.552046 0.022 Uiso 1 1 calc R U . . .
C30 C 0.16944(11) 0.20741(5) 0.41944(8) 0.01433(19) Uani 1 1 d . . . . .
C31 C 0.28524(12) 0.12849(5) 0.51476(8) 0.01508(19) Uani 1 1 d . . . . .
C32 C 0.18197(13) 0.11703(5) 0.57329(9) 0.0193(2) Uani 1 1 d . . . . .
H32 H 0.091782 0.135320 0.563652 0.023 Uiso 1 1 calc R U . . .
C33 C 0.21130(15) 0.07877(6) 0.64578(10) 0.0241(3) Uani 1 1 d . . . . .
H33 H 0.140587 0.071234 0.685295 0.029 Uiso 1 1 calc R U . . .
C34 C 0.34188(16) 0.05159(6) 0.66108(10) 0.0270(3) Uani 1 1 d . . . . .
H34 H 0.361494 0.025997 0.711305 0.032 Uiso 1 1 calc R U . . .
C35 C 0.44426(14) 0.06223(6) 0.60187(11) 0.0264(3) Uani 1 1 d . . . . .
H35 H 0.533393 0.043211 0.610963 0.032 Uiso 1 1 calc R U . . .
C36 C 0.41684(13) 0.10038(5) 0.52985(10) 0.0207(2) Uani 1 1 d . . . . .
H36 H 0.487768 0.107571 0.490330 0.025 Uiso 1 1 calc R U . . .
N1 N 0.04713(10) 0.24304(4) 0.14211(7) 0.01536(18) Uani 1 1 d . . . . .
N2 N 0.18285(10) 0.16903(4) 0.04691(7) 0.01521(18) Uani 1 1 d . . . . .
N3 N 0.29079(12) 0.08437(5) 0.05854(8) 0.0206(2) Uani 1 1 d D . . . .
H3N H 0.3338(19) 0.0949(8) 0.1127(11) 0.031(5) Uiso 1 1 d D . . . .
N4 N 0.02755(10) 0.13716(4) 0.21618(7) 0.01437(17) Uani 1 1 d . . . . .
N5 N 0.14368(11) 0.05798(5) 0.27365(10) 0.0237(2) Uani 1 1 d D . . . .
H5N H 0.2210(17) 0.0731(8) 0.2622(14) 0.034(5) Uiso 1 1 d D . . . .
N6 N 0.15417(10) 0.22664(4) 0.32958(7) 0.01416(17) Uani 1 1 d . . . . .
N7 N 0.26320(11) 0.16445(5) 0.43747(7) 0.01747(19) Uani 1 1 d D . . . .
H7N H 0.3113(18) 0.1583(7) 0.3925(11) 0.027(4) Uiso 1 1 d D . . . .
Cl1 Cl 0.40883(3) 0.13124(2) 0.26065(2) 0.01602(6) Uani 1 1 d . . . . .
Cl2 Cl 0.38931(3) 0.25686(2) 0.17936(2) 0.01835(6) Uani 1 1 d . . . . .
Ni1 Ni 0.20912(2) 0.18937(2) 0.19736(2) 0.01221(4) 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
C1 N1 1.4790(16) . ?
C1 C2 1.5033(18) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 N2 1.3557(15) . ?
C2 C3 1.3795(17) . ?
C3 C4 1.395(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.3744(19) . ?
C4 H4 0.9500 . ?
C5 C6 1.4093(17) . ?
C5 H5 0.9500 . ?
C6 N2 1.3510(16) . ?
C6 N3 1.3724(16) . ?
C7 C12 1.3940(19) . ?
C7 C8 1.3983(18) . ?
C7 N3 1.4025(17) . ?
C8 C9 1.381(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N1 1.4814(15) . ?
C13 C14 1.5071(17) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N4 1.3591(14) . ?
C14 C15 1.3767(16) . ?
C15 C16 1.397(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.3712(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.4153(16) . ?
C17 H17 0.9500 . ?
C18 N4 1.3546(15) . ?
C18 N5 1.3553(15) . ?
C19 C24 1.3897(18) . ?
C19 C20 1.3908(19) . ?
C19 N5 1.4267(16) . ?
C20 C21 1.392(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.3925(19) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 N1 1.4748(16) . ?
C25 C26 1.5011(17) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N6 1.3537(15) . ?
C26 C27 1.3820(17) . ?
C27 C28 1.3924(19) . ?
C27 H27 0.9500 . ?
C28 C29 1.3763(18) . ?
C28 H28 0.9500 . ?
C29 C30 1.4098(16) . ?
C29 H29 0.9500 . ?
C30 N6 1.3527(15) . ?
C30 N7 1.3733(15) . ?
C31 C32 1.3976(16) . ?
C31 C36 1.4033(16) . ?
C31 N7 1.4033(16) . ?
C32 C33 1.3935(18) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.394(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.3854(19) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
N1 Ni1 2.0771(10) . ?
N2 Ni1 2.1801(10) . ?
N3 H3N 0.856(14) . ?
N4 Ni1 2.1804(9) . ?
N5 H5N 0.853(14) . ?
N6 Ni1 2.2234(10) . ?
N7 H7N 0.850(14) . ?
Cl1 Ni1 2.4216(3) . ?
Cl2 Ni1 2.4085(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
N1 C1 C2 109.33(10) . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1AB 109.8 . . ?
C2 C1 H1AB 109.8 . . ?
H1A C1 H1AB 108.3 . . ?
N2 C2 C3 123.43(12) . . ?
N2 C2 C1 115.85(10) . . ?
C3 C2 C1 120.73(11) . . ?
C2 C3 C4 118.10(12) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C5 C4 C3 119.73(12) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 119.08(12) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
N2 C6 N3 115.86(10) . . ?
N2 C6 C5 121.58(11) . . ?
N3 C6 C5 122.48(11) . . ?
C12 C7 C8 118.93(13) . . ?
C12 C7 N3 123.29(12) . . ?
C8 C7 N3 117.66(12) . . ?
C9 C8 C7 120.43(14) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 120.61(14) . . ?
C8 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C11 C10 C9 119.30(15) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.60(15) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 120.11(13) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
N1 C13 C14 114.58(9) . . ?
N1 C13 H13A 108.6 . . ?
C14 C13 H13A 108.6 . . ?
N1 C13 H13B 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
N4 C14 C15 123.95(11) . . ?
N4 C14 C13 116.45(10) . . ?
C15 C14 C13 119.25(11) . . ?
C14 C15 C16 117.83(11) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
C17 C16 C15 119.99(12) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 118.99(12) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
N4 C18 N5 117.64(10) . . ?
N4 C18 C17 121.61(10) . . ?
N5 C18 C17 120.73(11) . . ?
C24 C19 C20 120.02(12) . . ?
C24 C19 N5 119.07(12) . . ?
C20 C19 N5 120.89(12) . . ?
C19 C20 C21 119.54(13) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.52(13) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 C21 119.74(12) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.37(13) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C24 C23 119.82(13) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
N1 C25 C26 109.40(10) . . ?
N1 C25 H25A 109.8 . . ?
C26 C25 H25A 109.8 . . ?
N1 C25 H25B 109.8 . . ?
C26 C25 H25B 109.8 . . ?
H25A C25 H25B 108.2 . . ?
N6 C26 C27 123.50(11) . . ?
N6 C26 C25 115.62(10) . . ?
C27 C26 C25 120.89(11) . . ?
C26 C27 C28 118.18(12) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 H27 120.9 . . ?
C29 C28 C27 119.64(11) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 119.12(11) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
N6 C30 N7 114.88(10) . . ?
N6 C30 C29 121.58(11) . . ?
N7 C30 C29 123.51(11) . . ?
C32 C31 C36 118.79(11) . . ?
C32 C31 N7 124.10(11) . . ?
C36 C31 N7 117.01(10) . . ?
C33 C32 C31 120.00(12) . . ?
C33 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C32 121.01(12) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 119.18(13) . . ?
C33 C34 H34 120.4 . . ?
C35 C34 H34 120.4 . . ?
C36 C35 C34 120.41(12) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C31 120.60(12) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C25 N1 C1 111.61(9) . . ?
C25 N1 C13 111.52(10) . . ?
C1 N1 C13 110.55(9) . . ?
C25 N1 Ni1 106.94(7) . . ?
C1 N1 Ni1 106.62(7) . . ?
C13 N1 Ni1 109.40(7) . . ?
C6 N2 C2 118.05(10) . . ?
C6 N2 Ni1 130.89(8) . . ?
C2 N2 Ni1 110.91(8) . . ?
C6 N3 C7 128.43(11) . . ?
C6 N3 H3N 116.6(13) . . ?
C7 N3 H3N 114.6(13) . . ?
C18 N4 C14 117.53(10) . . ?
C18 N4 Ni1 131.33(7) . . ?
C14 N4 Ni1 109.27(8) . . ?
C18 N5 C19 124.36(10) . . ?
C18 N5 H5N 117.1(14) . . ?
C19 N5 H5N 118.3(14) . . ?
C30 N6 C26 117.97(10) . . ?
C30 N6 Ni1 130.80(8) . . ?
C26 N6 Ni1 109.65(8) . . ?
C30 N7 C31 130.26(10) . . ?
C30 N7 H7N 113.1(13) . . ?
C31 N7 H7N 116.5(13) . . ?
N1 Ni1 N2 78.61(4) . . ?
N1 Ni1 N4 83.02(4) . . ?
N2 Ni1 N4 90.55(4) . . ?
N1 Ni1 N6 79.14(4) . . ?
N2 Ni1 N6 157.15(4) . . ?
N4 Ni1 N6 81.62(4) . . ?
N1 Ni1 Cl2 90.51(3) . . ?
N2 Ni1 Cl2 91.83(3) . . ?
N4 Ni1 Cl2 172.52(3) . . ?
N6 Ni1 Cl2 93.52(3) . . ?
N1 Ni1 Cl1 176.41(3) . . ?
N2 Ni1 Cl1 101.54(3) . . ?
N4 Ni1 Cl1 100.56(3) . . ?
N6 Ni1 Cl1 100.99(3) . . ?
Cl2 Ni1 Cl1 85.903(11) . . ?

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
N1 C1 C2 N2 -33.66(14) . . . . ?
N1 C1 C2 C3 146.39(11) . . . . ?
N2 C2 C3 C4 -1.3(2) . . . . ?
C1 C2 C3 C4 178.60(12) . . . . ?
C2 C3 C4 C5 1.6(2) . . . . ?
C3 C4 C5 C6 -0.4(2) . . . . ?
C4 C5 C6 N2 -1.13(18) . . . . ?
C4 C5 C6 N3 -177.65(12) . . . . ?
C12 C7 C8 C9 -0.2(2) . . . . ?
N3 C7 C8 C9 175.95(14) . . . . ?
C7 C8 C9 C10 0.9(2) . . . . ?
C8 C9 C10 C11 -0.9(3) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C10 C11 C12 C7 0.5(3) . . . . ?
C8 C7 C12 C11 -0.5(2) . . . . ?
N3 C7 C12 C11 -176.44(14) . . . . ?
N1 C13 C14 N4 -32.20(16) . . . . ?
N1 C13 C14 C15 154.33(12) . . . . ?
N4 C14 C15 C16 -2.3(2) . . . . ?
C13 C14 C15 C16 170.65(14) . . . . ?
C14 C15 C16 C17 -0.6(2) . . . . ?
C15 C16 C17 C18 2.1(2) . . . . ?
C16 C17 C18 N4 -0.8(2) . . . . ?
C16 C17 C18 N5 -179.23(14) . . . . ?
C24 C19 C20 C21 -0.29(19) . . . . ?
N5 C19 C20 C21 -178.49(12) . . . . ?
C19 C20 C21 C22 0.3(2) . . . . ?
C20 C21 C22 C23 0.0(2) . . . . ?
C21 C22 C23 C24 -0.5(2) . . . . ?
C20 C19 C24 C23 -0.12(18) . . . . ?
N5 C19 C24 C23 178.11(11) . . . . ?
C22 C23 C24 C19 0.50(19) . . . . ?
N1 C25 C26 N6 41.49(14) . . . . ?
N1 C25 C26 C27 -138.89(12) . . . . ?
N6 C26 C27 C28 1.20(19) . . . . ?
C25 C26 C27 C28 -178.39(12) . . . . ?
C26 C27 C28 C29 -0.54(19) . . . . ?
C27 C28 C29 C30 -0.65(19) . . . . ?
C28 C29 C30 N6 1.32(18) . . . . ?
C28 C29 C30 N7 178.92(12) . . . . ?
C36 C31 C32 C33 0.77(19) . . . . ?
N7 C31 C32 C33 177.02(12) . . . . ?
C31 C32 C33 C34 -0.1(2) . . . . ?
C32 C33 C34 C35 -1.0(2) . . . . ?
C33 C34 C35 C36 1.3(2) . . . . ?
C34 C35 C36 C31 -0.6(2) . . . . ?
C32 C31 C36 C35 -0.43(19) . . . . ?
N7 C31 C36 C35 -176.94(12) . . . . ?
C26 C25 N1 C1 -163.73(10) . . . . ?
C26 C25 N1 C13 72.08(12) . . . . ?
C26 C25 N1 Ni1 -47.49(11) . . . . ?
C2 C1 N1 C25 163.02(10) . . . . ?
C2 C1 N1 C13 -72.24(12) . . . . ?
C2 C1 N1 Ni1 46.58(10) . . . . ?
C14 C13 N1 C25 -96.41(12) . . . . ?
C14 C13 N1 C1 138.81(11) . . . . ?
C14 C13 N1 Ni1 21.69(13) . . . . ?
N3 C6 N2 C2 178.18(11) . . . . ?
C5 C6 N2 C2 1.44(17) . . . . ?
N3 C6 N2 Ni1 -6.58(16) . . . . ?
C5 C6 N2 Ni1 176.68(9) . . . . ?
C3 C2 N2 C6 -0.19(18) . . . . ?
C1 C2 N2 C6 179.87(10) . . . . ?
C3 C2 N2 Ni1 -176.34(10) . . . . ?
C1 C2 N2 Ni1 3.72(12) . . . . ?
N2 C6 N3 C7 153.71(12) . . . . ?
C5 C6 N3 C7 -29.6(2) . . . . ?
C12 C7 N3 C6 -22.8(2) . . . . ?
C8 C7 N3 C6 161.18(13) . . . . ?
N5 C18 N4 C14 176.56(12) . . . . ?
C17 C18 N4 C14 -1.92(18) . . . . ?
N5 C18 N4 Ni1 -20.85(17) . . . . ?
C17 C18 N4 Ni1 160.67(10) . . . . ?
C15 C14 N4 C18 3.54(19) . . . . ?
C13 C14 N4 C18 -169.59(11) . . . . ?
C15 C14 N4 Ni1 -162.69(11) . . . . ?
C13 C14 N4 Ni1 24.18(13) . . . . ?
N4 C18 N5 C19 -176.21(12) . . . . ?
C17 C18 N5 C19 2.3(2) . . . . ?
C24 C19 N5 C18 104.17(15) . . . . ?
C20 C19 N5 C18 -77.62(18) . . . . ?
N7 C30 N6 C26 -178.51(10) . . . . ?
C29 C30 N6 C26 -0.71(16) . . . . ?
N7 C30 N6 Ni1 17.49(15) . . . . ?
C29 C30 N6 Ni1 -164.71(9) . . . . ?
C27 C26 N6 C30 -0.56(18) . . . . ?
C25 C26 N6 C30 179.04(10) . . . . ?
C27 C26 N6 Ni1 166.63(10) . . . . ?
C25 C26 N6 Ni1 -13.77(12) . . . . ?
N6 C30 N7 C31 -166.79(11) . . . . ?
C29 C30 N7 C31 15.5(2) . . . . ?
C32 C31 N7 C30 23.9(2) . . . . ?
C36 C31 N7 C30 -159.78(12) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3N Cl1 0.856(14) 2.303(15) 3.1475(11) 169.2(17) . yes
N5 H5N Cl1 0.853(14) 2.270(15) 3.0981(11) 163.8(18) . yes
N7 H7N Cl1 0.850(14) 2.307(14) 3.1471(11) 169.9(17) . yes

_refine_diff_density_max         0.520
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.071


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, Et2O'
####################################################################### 
# 
# 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_JRW3076_0m
_database_code_depnum_ccdc_archive 'CCDC 2041407'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2020-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H36 F N8 Ni, F6 P'
_chemical_formula_sum            'C38 H36 F7 N8 Ni P'
_chemical_formula_weight         827.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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'

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

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

_cell_length_a                   14.3923(6)
_cell_length_b                   16.9751(6)
_cell_length_c                   29.3848(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7179.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9783
_cell_measurement_theta_min      2.7728
_cell_measurement_theta_max      30.5087

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_F_000             3408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.664
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6616
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            74086
_diffrn_reflns_av_unetI/netI     0.0402
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.316
_diffrn_reflns_theta_max         30.563
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10480
_reflns_number_gt                7665
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex3 v2018.1-0 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev946 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0397P)²+5.3535P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10480
_refine_ls_number_parameters     506
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0384
_refine_ls_wR_factor_ref         0.0982
_refine_ls_wR_factor_gt          0.0863
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.66202(2) 0.47117(2) 0.11652(2) 0.01362(6) Uani 1 1 d . . . . .
P1 P 0.40150(4) 0.25340(3) 0.21470(2) 0.02632(11) Uani 1 1 d . . . . .
F1 F 0.76545(7) 0.43828(6) 0.07484(3) 0.0168(2) Uani 1 1 d . . . . .
F2 F 0.50133(9) 0.29383(8) 0.22119(5) 0.0398(3) Uani 1 1 d . . . . .
F3 F 0.39788(13) 0.28347(10) 0.16350(5) 0.0653(5) Uani 1 1 d . . . . .
F4 F 0.44831(12) 0.17331(9) 0.19917(7) 0.0668(5) Uani 1 1 d . . . . .
F5 F 0.40414(10) 0.22396(10) 0.26616(5) 0.0516(4) Uani 1 1 d . . . . .
F6 F 0.35449(11) 0.33382(9) 0.23067(6) 0.0566(4) Uani 1 1 d . . . . .
F7 F 0.30109(10) 0.21477(8) 0.20841(5) 0.0405(3) Uani 1 1 d . . . . .
N1 N 0.55082(10) 0.51136(8) 0.15533(5) 0.0170(3) Uani 1 1 d . . . . .
N2 N 0.73979(10) 0.50366(8) 0.17405(5) 0.0171(3) Uani 1 1 d . . . . .
N3 N 0.88570(11) 0.47819(10) 0.14481(5) 0.0240(3) Uani 1 1 d D . . . .
H3N H 0.8564(15) 0.4630(13) 0.1213(6) 0.029 Uiso 1 1 d D U . . .
N4 N 0.54968(10) 0.43245(8) 0.07520(5) 0.0157(3) Uani 1 1 d . . . . .
N5 N 0.63374(11) 0.40328(9) 0.01077(5) 0.0201(3) Uani 1 1 d D . . . .
H5N H 0.6826(12) 0.4146(13) 0.0265(7) 0.024 Uiso 1 1 d D U . . .
N6 N 0.66655(10) 0.59315(8) 0.09605(5) 0.0155(3) Uani 1 1 d . . . . .
N7 N 0.80169(11) 0.58875(9) 0.05308(5) 0.0199(3) Uani 1 1 d D . . . .
H7N H 0.7953(15) 0.5373(9) 0.0552(7) 0.024 Uiso 1 1 d D U . . .
N8 N 0.66350(11) 0.35765(9) 0.14622(5) 0.0200(3) Uani 1 1 d . . . . .
C1 C 0.58118(13) 0.51512(11) 0.20340(6) 0.0227(4) Uani 1 1 d . . . . .
H1A H 0.562630 0.465774 0.218892 0.027 Uiso 1 1 calc R U . . .
H1AB H 0.548505 0.559187 0.218598 0.027 Uiso 1 1 calc R U . . .
C2 C 0.68463(13) 0.52642(10) 0.20906(6) 0.0184(3) Uani 1 1 d . . . . .
C3 C 0.71900(14) 0.55281(11) 0.25002(6) 0.0235(4) Uani 1 1 d . . . . .
H3 H 0.678450 0.567317 0.274111 0.028 Uiso 1 1 calc R U . . .
C4 C 0.81488(15) 0.55760(11) 0.25504(7) 0.0264(4) Uani 1 1 d . . . . .
H4 H 0.840684 0.577685 0.282447 0.032 Uiso 1 1 calc R U . . .
C5 C 0.87235(14) 0.53336(11) 0.22048(6) 0.0242(4) Uani 1 1 d . . . . .
H5 H 0.937932 0.535977 0.223803 0.029 Uiso 1 1 calc R U . . .
C6 C 0.83238(13) 0.50454(10) 0.18001(6) 0.0185(3) Uani 1 1 d . . . . .
C7 C 0.97980(13) 0.45394(10) 0.15055(6) 0.0199(3) Uani 1 1 d . . . . .
C8 C 1.04799(15) 0.48447(12) 0.12273(7) 0.0301(4) Uani 1 1 d . . . . .
H8 H 1.032412 0.521223 0.099572 0.036 Uiso 1 1 calc R U . . .
C9 C 1.14013(15) 0.46099(12) 0.12883(8) 0.0331(5) Uani 1 1 d . . . . .
H9 H 1.187091 0.481523 0.109456 0.040 Uiso 1 1 calc R U . . .
C10 C 1.16386(14) 0.40818(12) 0.16275(7) 0.0269(4) Uani 1 1 d . . . . .
H10 H 1.226930 0.393641 0.167275 0.032 Uiso 1 1 calc R U . . .
C11 C 1.09509(15) 0.37688(13) 0.18991(7) 0.0301(4) Uani 1 1 d . . . . .
H11 H 1.110732 0.339776 0.212868 0.036 Uiso 1 1 calc R U . . .
C12 C 1.00325(14) 0.39917(12) 0.18394(7) 0.0272(4) Uani 1 1 d . . . . .
H12 H 0.956178 0.377054 0.202662 0.033 Uiso 1 1 calc R U . . .
C13 C 0.47532(12) 0.45326(10) 0.14832(6) 0.0189(3) Uani 1 1 d . . . . .
H13A H 0.415625 0.475610 0.158976 0.023 Uiso 1 1 calc R U . . .
H13B H 0.488309 0.405098 0.166219 0.023 Uiso 1 1 calc R U . . .
C14 C 0.46825(12) 0.43267(10) 0.09845(6) 0.0185(3) Uani 1 1 d . . . . .
C15 C 0.38484(13) 0.41211(11) 0.07911(7) 0.0238(4) Uani 1 1 d . . . . .
H15 H 0.329267 0.411729 0.096553 0.029 Uiso 1 1 calc R U . . .
C16 C 0.38409(14) 0.39182(12) 0.03315(7) 0.0275(4) Uani 1 1 d . . . . .
H16 H 0.327076 0.379494 0.018497 0.033 Uiso 1 1 calc R U . . .
C17 C 0.46559(13) 0.38967(11) 0.00914(6) 0.0235(4) Uani 1 1 d . . . . .
H17 H 0.465565 0.376233 -0.022243 0.028 Uiso 1 1 calc R U . . .
C18 C 0.54926(13) 0.40758(10) 0.03151(6) 0.0180(3) Uani 1 1 d . . . . .
C19 C 0.65248(12) 0.36193(10) -0.03015(6) 0.0177(3) Uani 1 1 d . . . . .
C20 C 0.61463(14) 0.28786(11) -0.03886(6) 0.0228(4) Uani 1 1 d . . . . .
H20 H 0.573213 0.264395 -0.017646 0.027 Uiso 1 1 calc R U . . .
C21 C 0.63785(14) 0.24850(12) -0.07881(7) 0.0277(4) Uani 1 1 d . . . . .
H21 H 0.611149 0.198425 -0.084911 0.033 Uiso 1 1 calc R U . . .
C22 C 0.69897(15) 0.28099(12) -0.10967(7) 0.0288(4) Uani 1 1 d . . . . .
H22 H 0.714079 0.253720 -0.136913 0.035 Uiso 1 1 calc R U . . .
C23 C 0.73823(15) 0.35404(12) -0.10049(7) 0.0286(4) Uani 1 1 d . . . . .
H23 H 0.781524 0.376371 -0.121206 0.034 Uiso 1 1 calc R U . . .
C24 C 0.71440(13) 0.39452(11) -0.06114(6) 0.0237(4) Uani 1 1 d . . . . .
H24 H 0.740629 0.444889 -0.055354 0.028 Uiso 1 1 calc R U . . .
C25 C 0.52116(13) 0.58931(10) 0.13763(7) 0.0221(4) Uani 1 1 d . . . . .
H25A H 0.494158 0.620307 0.162921 0.027 Uiso 1 1 calc R U . . .
H25B H 0.471831 0.581327 0.114605 0.027 Uiso 1 1 calc R U . . .
C26 C 0.59881(12) 0.63568(10) 0.11654(6) 0.0172(3) Uani 1 1 d . . . . .
C27 C 0.59563(13) 0.71703(10) 0.11583(6) 0.0209(4) Uani 1 1 d . . . . .
H27 H 0.548659 0.744821 0.131896 0.025 Uiso 1 1 calc R U . . .
C28 C 0.66282(13) 0.75720(10) 0.09103(7) 0.0226(4) Uani 1 1 d . . . . .
H28 H 0.660911 0.813017 0.088917 0.027 Uiso 1 1 calc R U . . .
C29 C 0.73187(13) 0.71571(10) 0.06962(6) 0.0215(4) Uani 1 1 d . . . . .
H29 H 0.777848 0.742497 0.052343 0.026 Uiso 1 1 calc R U . . .
C30 C 0.73406(12) 0.63298(10) 0.07348(6) 0.0163(3) Uani 1 1 d . . . . .
C31 C 0.89150(12) 0.61695(10) 0.04172(6) 0.0194(3) Uani 1 1 d . . . . .
C32 C 0.94072(14) 0.66746(11) 0.07036(7) 0.0249(4) Uani 1 1 d . . . . .
H32 H 0.913312 0.685106 0.097946 0.030 Uiso 1 1 calc R U . . .
C33 C 1.02958(14) 0.69207(12) 0.05873(8) 0.0313(5) Uani 1 1 d . . . . .
H33 H 1.062498 0.727188 0.078061 0.038 Uiso 1 1 calc R U . . .
C34 C 1.07006(15) 0.66539(13) 0.01896(8) 0.0335(5) Uani 1 1 d . . . . .
H34 H 1.130739 0.682429 0.010887 0.040 Uiso 1 1 calc R U . . .
C35 C 1.02251(15) 0.61402(12) -0.00906(8) 0.0322(5) Uani 1 1 d . . . . .
H35 H 1.051152 0.595015 -0.036035 0.039 Uiso 1 1 calc R U . . .
C36 C 0.93307(14) 0.58997(11) 0.00197(7) 0.0248(4) Uani 1 1 d . . . . .
H36 H 0.900351 0.555151 -0.017622 0.030 Uiso 1 1 calc R U . . .
C37 C 0.67461(13) 0.30012(11) 0.16545(6) 0.0213(4) Uani 1 1 d . . . . .
C38 C 0.68923(15) 0.22606(12) 0.18950(7) 0.0305(4) Uani 1 1 d . . . . .
H38A H 0.631124 0.195984 0.189992 0.046 Uiso 1 1 calc R U . . .
H38B H 0.709061 0.237001 0.220773 0.046 Uiso 1 1 calc R U . . .
H38C H 0.737353 0.195409 0.173904 0.046 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 F1 2.0068(10) . ?
Ni1 N1 2.0803(14) . ?
Ni1 N2 2.1012(15) . ?
Ni1 N8 2.1156(15) . ?
Ni1 N4 2.1261(15) . ?
Ni1 N6 2.1572(14) . ?
P1 F4 1.5846(16) . ?
P1 F3 1.5896(15) . ?
P1 F5 1.5931(14) . ?
P1 F6 1.5942(15) . ?
P1 F7 1.5977(14) . ?
P1 F2 1.6037(13) . ?
N1 C1 1.480(2) . ?
N1 C13 1.482(2) . ?
N1 C25 1.484(2) . ?
N2 C6 1.344(2) . ?
N2 C2 1.356(2) . ?
N3 C6 1.364(2) . ?
N3 C7 1.425(2) . ?
N3 H3N 0.851(16) . ?
N4 C18 1.351(2) . ?
N4 C14 1.356(2) . ?
N5 C18 1.362(2) . ?
N5 C19 1.418(2) . ?
N5 H5N 0.862(15) . ?
N6 C26 1.354(2) . ?
N6 C30 1.357(2) . ?
N7 C30 1.368(2) . ?
N7 C31 1.418(2) . ?
N7 H7N 0.880(15) . ?
N8 C37 1.140(2) . ?
C1 C2 1.510(3) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 C3 1.376(2) . ?
C3 C4 1.390(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.373(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.409(2) . ?
C5 H5 0.9500 . ?
C7 C8 1.378(3) . ?
C7 C12 1.393(3) . ?
C8 C9 1.396(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.378(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.510(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.373(3) . ?
C15 C16 1.394(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.369(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.405(3) . ?
C17 H17 0.9500 . ?
C19 C24 1.389(2) . ?
C19 C20 1.394(2) . ?
C20 C21 1.391(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.379(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.389(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.388(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C26 1.501(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.382(2) . ?
C27 C28 1.390(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.371(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.409(2) . ?
C29 H29 0.9500 . ?
C31 C36 1.390(3) . ?
C31 C32 1.395(3) . ?
C32 C33 1.388(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.382(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.381(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.457(3) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 Ni1 N1 175.17(5) . . ?
F1 Ni1 N2 99.72(5) . . ?
N1 Ni1 N2 83.26(6) . . ?
F1 Ni1 N8 89.48(5) . . ?
N1 Ni1 N8 94.61(6) . . ?
N2 Ni1 N8 84.36(6) . . ?
F1 Ni1 N4 97.45(5) . . ?
N1 Ni1 N4 80.18(6) . . ?
N2 Ni1 N4 161.04(6) . . ?
N8 Ni1 N4 87.80(6) . . ?
F1 Ni1 N6 94.27(5) . . ?
N1 Ni1 N6 82.02(5) . . ?
N2 Ni1 N6 87.49(5) . . ?
N8 Ni1 N6 171.51(6) . . ?
N4 Ni1 N6 99.24(5) . . ?
F4 P1 F3 90.96(11) . . ?
F4 P1 F5 89.66(10) . . ?
F3 P1 F5 179.32(12) . . ?
F4 P1 F6 179.63(11) . . ?
F3 P1 F6 89.41(10) . . ?
F5 P1 F6 89.97(10) . . ?
F4 P1 F7 89.95(9) . . ?
F3 P1 F7 89.58(8) . . ?
F5 P1 F7 90.15(7) . . ?
F6 P1 F7 90.09(8) . . ?
F4 P1 F2 91.18(8) . . ?
F3 P1 F2 90.26(8) . . ?
F5 P1 F2 90.01(8) . . ?
F6 P1 F2 88.78(8) . . ?
F7 P1 F2 178.87(9) . . ?
C1 N1 C13 112.20(13) . . ?
C1 N1 C25 112.39(14) . . ?
C13 N1 C25 109.49(14) . . ?
C1 N1 Ni1 108.07(11) . . ?
C13 N1 Ni1 105.64(10) . . ?
C25 N1 Ni1 108.76(10) . . ?
C6 N2 C2 118.59(15) . . ?
C6 N2 Ni1 129.49(12) . . ?
C2 N2 Ni1 111.92(12) . . ?
C6 N3 C7 122.66(15) . . ?
C6 N3 H3N 116.0(16) . . ?
C7 N3 H3N 118.7(16) . . ?
C18 N4 C14 118.38(15) . . ?
C18 N4 Ni1 129.98(12) . . ?
C14 N4 Ni1 111.63(11) . . ?
C18 N5 C19 125.14(15) . . ?
C18 N5 H5N 118.4(15) . . ?
C19 N5 H5N 114.1(15) . . ?
C26 N6 C30 117.84(14) . . ?
C26 N6 Ni1 111.47(11) . . ?
C30 N6 Ni1 129.51(11) . . ?
C30 N7 C31 124.50(15) . . ?
C30 N7 H7N 116.1(15) . . ?
C31 N7 H7N 116.5(15) . . ?
C37 N8 Ni1 170.61(15) . . ?
N1 C1 C2 113.68(14) . . ?
N1 C1 H1A 108.8 . . ?
C2 C1 H1A 108.8 . . ?
N1 C1 H1AB 108.8 . . ?
C2 C1 H1AB 108.8 . . ?
H1A C1 H1AB 107.7 . . ?
N2 C2 C3 123.09(17) . . ?
N2 C2 C1 117.23(15) . . ?
C3 C2 C1 119.47(16) . . ?
C2 C3 C4 117.96(17) . . ?
C2 C3 H3 121.0 . . ?
C4 C3 H3 121.0 . . ?
C5 C4 C3 120.12(18) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 118.85(18) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
N2 C6 N3 117.09(16) . . ?
N2 C6 C5 121.25(17) . . ?
N3 C6 C5 121.64(17) . . ?
C8 C7 C12 119.74(18) . . ?
C8 C7 N3 119.84(17) . . ?
C12 C7 N3 120.41(17) . . ?
C7 C8 C9 119.52(18) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 120.80(19) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C9 119.33(19) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C10 C11 C12 120.43(19) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 120.15(18) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
N1 C13 C14 109.78(14) . . ?
N1 C13 H13A 109.7 . . ?
C14 C13 H13A 109.7 . . ?
N1 C13 H13B 109.7 . . ?
C14 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N4 C14 C15 123.11(16) . . ?
N4 C14 C13 115.54(15) . . ?
C15 C14 C13 121.28(16) . . ?
C14 C15 C16 118.07(18) . . ?
C14 C15 H15 121.0 . . ?
C16 C15 H15 121.0 . . ?
C17 C16 C15 119.95(18) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C18 119.16(17) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
N4 C18 N5 115.96(16) . . ?
N4 C18 C17 121.05(16) . . ?
N5 C18 C17 122.97(16) . . ?
C24 C19 C20 119.32(16) . . ?
C24 C19 N5 118.73(16) . . ?
C20 C19 N5 121.85(16) . . ?
C21 C20 C19 119.61(17) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C22 C21 C20 121.08(18) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 119.27(18) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 H22 120.4 . . ?
C24 C23 C22 120.20(18) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C19 120.49(17) . . ?
C23 C24 H24 119.8 . . ?
C19 C24 H24 119.8 . . ?
N1 C25 C26 113.45(14) . . ?
N1 C25 H25A 108.9 . . ?
C26 C25 H25A 108.9 . . ?
N1 C25 H25B 108.9 . . ?
C26 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
N6 C26 C27 123.36(16) . . ?
N6 C26 C25 116.10(14) . . ?
C27 C26 C25 120.37(16) . . ?
C26 C27 C28 118.37(17) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C29 C28 C27 119.54(16) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 119.42(17) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
N6 C30 N7 116.76(14) . . ?
N6 C30 C29 121.32(16) . . ?
N7 C30 C29 121.86(16) . . ?
C36 C31 C32 119.40(17) . . ?
C36 C31 N7 118.61(17) . . ?
C32 C31 N7 121.91(17) . . ?
C33 C32 C31 120.30(19) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 119.9(2) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 C33 120.14(19) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.4(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 119.87(19) . . ?
C35 C36 H36 120.1 . . ?
C31 C36 H36 120.1 . . ?
N8 C37 C38 179.3(2) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C13 N1 C1 C2 142.30(15) . . . . ?
C25 N1 C1 C2 -93.78(18) . . . . ?
Ni1 N1 C1 C2 26.23(17) . . . . ?
C6 N2 C2 C3 2.1(3) . . . . ?
Ni1 N2 C2 C3 -177.89(14) . . . . ?
C6 N2 C2 C1 -172.51(15) . . . . ?
Ni1 N2 C2 C1 7.47(19) . . . . ?
N1 C1 C2 N2 -23.4(2) . . . . ?
N1 C1 C2 C3 161.76(16) . . . . ?
N2 C2 C3 C4 1.3(3) . . . . ?
C1 C2 C3 C4 175.84(17) . . . . ?
C2 C3 C4 C5 -2.6(3) . . . . ?
C3 C4 C5 C6 0.6(3) . . . . ?
C2 N2 C6 N3 177.33(15) . . . . ?
Ni1 N2 C6 N3 -2.6(2) . . . . ?
C2 N2 C6 C5 -4.2(3) . . . . ?
Ni1 N2 C6 C5 175.78(13) . . . . ?
C7 N3 C6 N2 -160.92(16) . . . . ?
C7 N3 C6 C5 20.7(3) . . . . ?
C4 C5 C6 N2 2.9(3) . . . . ?
C4 C5 C6 N3 -178.73(18) . . . . ?
C6 N3 C7 C8 -128.9(2) . . . . ?
C6 N3 C7 C12 51.5(3) . . . . ?
C12 C7 C8 C9 -1.0(3) . . . . ?
N3 C7 C8 C9 179.42(19) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C8 C9 C10 C11 1.8(3) . . . . ?
C9 C10 C11 C12 -1.3(3) . . . . ?
C10 C11 C12 C7 -0.4(3) . . . . ?
C8 C7 C12 C11 1.6(3) . . . . ?
N3 C7 C12 C11 -178.84(18) . . . . ?
C1 N1 C13 C14 -161.93(14) . . . . ?
C25 N1 C13 C14 72.55(17) . . . . ?
Ni1 N1 C13 C14 -44.41(15) . . . . ?
C18 N4 C14 C15 -2.9(2) . . . . ?
Ni1 N4 C14 C15 178.28(14) . . . . ?
C18 N4 C14 C13 174.08(15) . . . . ?
Ni1 N4 C14 C13 -4.71(18) . . . . ?
N1 C13 C14 N4 33.6(2) . . . . ?
N1 C13 C14 C15 -149.37(17) . . . . ?
N4 C14 C15 C16 -1.5(3) . . . . ?
C13 C14 C15 C16 -178.32(17) . . . . ?
C14 C15 C16 C17 2.7(3) . . . . ?
C15 C16 C17 C18 0.4(3) . . . . ?
C14 N4 C18 N5 -175.55(15) . . . . ?
Ni1 N4 C18 N5 3.0(2) . . . . ?
C14 N4 C18 C17 6.1(2) . . . . ?
Ni1 N4 C18 C17 -175.32(13) . . . . ?
C19 N5 C18 N4 164.13(16) . . . . ?
C19 N5 C18 C17 -17.6(3) . . . . ?
C16 C17 C18 N4 -5.0(3) . . . . ?
C16 C17 C18 N5 176.84(18) . . . . ?
C18 N5 C19 C24 142.39(18) . . . . ?
C18 N5 C19 C20 -41.2(3) . . . . ?
C24 C19 C20 C21 -1.3(3) . . . . ?
N5 C19 C20 C21 -177.68(18) . . . . ?
C19 C20 C21 C22 1.1(3) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C21 C22 C23 C24 -1.5(3) . . . . ?
C22 C23 C24 C19 1.2(3) . . . . ?
C20 C19 C24 C23 0.2(3) . . . . ?
N5 C19 C24 C23 176.69(18) . . . . ?
C1 N1 C25 C26 90.01(18) . . . . ?
C13 N1 C25 C26 -144.59(15) . . . . ?
Ni1 N1 C25 C26 -29.61(17) . . . . ?
C30 N6 C26 C27 -0.5(3) . . . . ?
Ni1 N6 C26 C27 168.32(15) . . . . ?
C30 N6 C26 C25 174.88(15) . . . . ?
Ni1 N6 C26 C25 -16.31(19) . . . . ?
N1 C25 C26 N6 31.6(2) . . . . ?
N1 C25 C26 C27 -152.87(17) . . . . ?
N6 C26 C27 C28 3.2(3) . . . . ?
C25 C26 C27 C28 -172.01(17) . . . . ?
C26 C27 C28 C29 -2.5(3) . . . . ?
C27 C28 C29 C30 -0.6(3) . . . . ?
C26 N6 C30 N7 179.99(15) . . . . ?
Ni1 N6 C30 N7 13.5(2) . . . . ?
C26 N6 C30 C29 -2.8(2) . . . . ?
Ni1 N6 C30 C29 -169.26(13) . . . . ?
C31 N7 C30 N6 -157.70(16) . . . . ?
C31 N7 C30 C29 25.1(3) . . . . ?
C28 C29 C30 N6 3.4(3) . . . . ?
C28 C29 C30 N7 -179.57(17) . . . . ?
C30 N7 C31 C36 -143.85(18) . . . . ?
C30 N7 C31 C32 39.5(3) . . . . ?
C36 C31 C32 C33 1.5(3) . . . . ?
N7 C31 C32 C33 178.15(17) . . . . ?
C31 C32 C33 C34 -1.1(3) . . . . ?
C32 C33 C34 C35 -0.3(3) . . . . ?
C33 C34 C35 C36 1.3(3) . . . . ?
C34 C35 C36 C31 -0.8(3) . . . . ?
C32 C31 C36 C35 -0.6(3) . . . . ?
N7 C31 C36 C35 -177.33(17) . . . . ?

_refine_diff_density_max         0.426
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.071


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3CN, Et2O'
####################################################################### 
# 
# 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_JRW3321A_0m
_database_code_depnum_ccdc_archive 'CCDC 2041410'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2020-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H36 Cl2 N8 Ni2, 2(F6 P), 2(C2 H3 N)'
_chemical_formula_sum            'C40 H42 Cl2 F12 N10 Ni2 P2'
_chemical_formula_weight         1141.06

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   11.1857(4)
_cell_length_b                   14.8673(5)
_cell_length_c                   14.6645(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.2805(12)
_cell_angle_gamma                90
_cell_volume                     2301.94(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9481
_cell_measurement_theta_min      2.4279
_cell_measurement_theta_max      33.1689

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_F_000             1160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.430
_exptl_crystal_size_min          0.370
_exptl_absorpt_coefficient_mu    1.096
_shelx_estimated_absorpt_T_min   0.638
_shelx_estimated_absorpt_T_max   0.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6895
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel 
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 7.4074
_diffrn_reflns_number            55540
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.366
_diffrn_reflns_theta_max         33.192
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             8769
_reflns_number_gt                7436
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex3 v2019.1-0 (Bruker, 2019)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1117 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
The PF6 anion was refined as disordered over two orientations. 
The two disordered moieties were restrained to have similar geometries. 
Uij components of ADPs for disordered atoms closer to each other than 
2.0 Angstrom were restrained to be similar. Subject to these conditions 
the occupancy ratio refined to 0.777(4) to 0.223(4). 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0310P)²+1.0555P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8769
_refine_ls_number_parameters     372
_refine_ls_number_restraints     237
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0743
_refine_ls_wR_factor_gt          0.0700
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.30826(12) 0.47786(9) 0.72218(8) 0.0252(2) Uani 1 1 d . . . . .
H1A H 0.346107 0.538690 0.728296 0.030 Uiso 1 1 calc R U . . .
H1B H 0.252008 0.469812 0.654622 0.030 Uiso 1 1 calc R U . . .
C2 C 0.41168(12) 0.40777(8) 0.74657(8) 0.0231(2) Uani 1 1 d . . . . .
C3 C 0.46192(14) 0.37445(10) 0.67830(10) 0.0306(3) Uani 1 1 d . . . . .
H3 H 0.430062 0.394229 0.613106 0.037 Uiso 1 1 calc R U . . .
C4 C 0.55924(15) 0.31191(10) 0.70687(11) 0.0356(3) Uani 1 1 d . . . . .
H4 H 0.595201 0.288407 0.661535 0.043 Uiso 1 1 calc R U . . .
C5 C 0.60329(13) 0.28420(9) 0.80236(11) 0.0322(3) Uani 1 1 d . . . . .
H5 H 0.669057 0.240805 0.823311 0.039 Uiso 1 1 calc R U . . .
C6 C 0.54979(11) 0.32085(8) 0.86696(9) 0.0246(2) Uani 1 1 d . . . . .
H6 H 0.580496 0.302145 0.932558 0.030 Uiso 1 1 calc R U . . .
C7 C 0.14399(12) 0.39194(10) 0.75917(9) 0.0298(3) Uani 1 1 d . . . . .
H7A H 0.161999 0.358579 0.706731 0.036 Uiso 1 1 calc R U . . .
H7B H 0.056675 0.415802 0.732727 0.036 Uiso 1 1 calc R U . . .
C8 C 0.15033(11) 0.32737(8) 0.83966(8) 0.02052(19) Uani 1 1 d . . . . .
C9 C 0.05656(12) 0.26245(9) 0.82782(9) 0.0255(2) Uani 1 1 d . . . . .
H9 H -0.015582 0.261333 0.770952 0.031 Uiso 1 1 calc R U . . .
C10 C 0.07017(13) 0.19961(9) 0.90022(9) 0.0273(2) Uani 1 1 d . . . . .
H10 H 0.007902 0.154341 0.893525 0.033 Uiso 1 1 calc R U . . .
C11 C 0.17622(13) 0.20375(8) 0.98278(9) 0.0267(2) Uani 1 1 d . . . . .
H11 H 0.188117 0.160993 1.033149 0.032 Uiso 1 1 calc R U . . .
C12 C 0.26411(11) 0.27107(8) 0.99047(8) 0.0223(2) Uani 1 1 d . . . . .
H12 H 0.335600 0.274678 1.047647 0.027 Uiso 1 1 calc R U . . .
C13 C 0.16853(12) 0.55350(9) 0.79795(10) 0.0281(2) Uani 1 1 d . . . . .
H13A H 0.085199 0.556336 0.746142 0.034 Uiso 1 1 calc R U . . .
H13B H 0.219450 0.605572 0.790126 0.034 Uiso 1 1 calc R U . . .
C14 C 0.14976(11) 0.55885(8) 0.89501(10) 0.0241(2) Uani 1 1 d . . . . .
C15 C 0.05113(13) 0.60714(9) 0.90890(12) 0.0333(3) Uani 1 1 d . . . . .
H15 H -0.011395 0.634575 0.855775 0.040 Uiso 1 1 calc R U . . .
C16 C 0.04522(14) 0.61473(10) 1.00114(13) 0.0385(3) Uani 1 1 d . . . . .
H16 H -0.021146 0.648001 1.012276 0.046 Uiso 1 1 calc R U . . .
C17 C 0.13674(14) 0.57347(10) 1.07727(11) 0.0341(3) Uani 1 1 d . . . . .
H17 H 0.134835 0.578500 1.141356 0.041 Uiso 1 1 calc R U . . .
C18 C 0.23133(12) 0.52460(9) 1.05795(9) 0.0253(2) Uani 1 1 d . . . . .
H18 H 0.293147 0.494907 1.109711 0.030 Uiso 1 1 calc R U . . .
C19 C 0.32327(14) 0.14882(10) 0.77300(12) 0.0350(3) Uani 1 1 d . . . . .
C20 C 0.4074(2) 0.09656(14) 0.85222(18) 0.0597(5) Uani 1 1 d . . . . .
H20A H 0.363676 0.042003 0.861628 0.090 Uiso 1 1 calc R U . . .
H20B H 0.431754 0.132601 0.911488 0.090 Uiso 1 1 calc R U . . .
H20C H 0.483362 0.079864 0.836908 0.090 Uiso 1 1 calc R U . . .
N1 N 0.23370(9) 0.46903(7) 0.78868(7) 0.02165(18) Uani 1 1 d . . . . .
N2 N 0.45615(9) 0.38183(7) 0.83992(7) 0.02047(17) Uani 1 1 d . . . . .
N3 N 0.25214(9) 0.33179(6) 0.91983(7) 0.01849(16) Uani 1 1 d . . . . .
N4 N 0.23845(9) 0.51788(7) 0.96865(7) 0.02073(17) Uani 1 1 d . . . . .
N5 N 0.25747(15) 0.19010(12) 0.71191(11) 0.0494(4) Uani 1 1 d . . . . .
P1 P 0.19807(17) 0.60351(13) 0.45329(16) 0.0274(2) Uani 0.777(4) 1 d D U P A 1
F1 F 0.1947(4) 0.5777(3) 0.3460(2) 0.0543(9) Uani 0.777(4) 1 d D U P A 1
F2 F 0.29762(19) 0.52359(16) 0.49551(10) 0.0654(7) Uani 0.777(4) 1 d D U P A 1
F3 F 0.0871(2) 0.53242(13) 0.43980(15) 0.0596(5) Uani 0.777(4) 1 d D U P A 1
F4 F 0.0958(3) 0.67923(13) 0.41126(19) 0.0690(9) Uani 0.777(4) 1 d D U P A 1
F5 F 0.3093(2) 0.67213(19) 0.46580(12) 0.0770(8) Uani 0.777(4) 1 d D U P A 1
F6 F 0.2001(2) 0.62515(19) 0.56076(17) 0.0418(5) Uani 0.777(4) 1 d D U P A 1
P1B P 0.2065(7) 0.6127(5) 0.4479(6) 0.0408(15) Uani 0.223(4) 1 d D U P A 2
F1B F 0.1804(8) 0.6004(8) 0.3373(7) 0.0360(18) Uani 0.223(4) 1 d D U P A 2
F2B F 0.3463(5) 0.5844(5) 0.4679(5) 0.075(3) Uani 0.223(4) 1 d D U P A 2
F3B F 0.1690(12) 0.5168(4) 0.4677(5) 0.087(3) Uani 0.223(4) 1 d D U P A 2
F4B F 0.0713(6) 0.6504(7) 0.4298(6) 0.071(2) Uani 0.223(4) 1 d D U P A 2
F5B F 0.2495(8) 0.7151(4) 0.4353(5) 0.0604(17) Uani 0.223(4) 1 d D U P A 2
F6B F 0.2432(9) 0.6367(8) 0.5603(6) 0.055(2) Uani 0.223(4) 1 d D U P A 2
Cl2 Cl 0.48416(2) 0.58585(2) 0.92108(2) 0.01973(5) Uani 1 1 d . . . . .
Ni1 Ni 0.36525(2) 0.44316(2) 0.92494(2) 0.01592(4) 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
C1 N1 1.4835(15) . ?
C1 C2 1.5096(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.3493(15) . ?
C2 C3 1.3910(17) . ?
C3 C4 1.387(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.385(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.3882(18) . ?
C5 H5 0.9500 . ?
C6 N2 1.3423(15) . ?
C6 H6 0.9500 . ?
C7 N1 1.4904(16) . ?
C7 C8 1.5049(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N3 1.3413(14) . ?
C8 C9 1.3934(16) . ?
C9 C10 1.3844(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.3886(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.3812(17) . ?
C11 H11 0.9500 . ?
C12 N3 1.3469(14) . ?
C12 H12 0.9500 . ?
C13 N1 1.4807(17) . ?
C13 C14 1.5078(19) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N4 1.3468(15) . ?
C14 C15 1.3865(17) . ?
C15 C16 1.381(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.384(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.3877(18) . ?
C17 H17 0.9500 . ?
C18 N4 1.3418(16) . ?
C18 H18 0.9500 . ?
C19 N5 1.134(2) . ?
C19 C20 1.455(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N1 Ni1 2.0890(9) . ?
N2 Ni1 2.0632(10) . ?
N3 Ni1 2.0702(10) . ?
N4 Ni1 2.0633(10) . ?
P1 F5 1.572(3) . ?
P1 F4 1.578(2) . ?
P1 F3 1.592(3) . ?
P1 F6 1.601(3) . ?
P1 F2 1.606(2) . ?
P1 F1 1.608(3) . ?
P1B F3B 1.541(9) . ?
P1B F2B 1.551(9) . ?
P1B F4B 1.552(9) . ?
P1B F1B 1.561(10) . ?
P1B F6B 1.601(10) . ?
P1B F5B 1.624(9) . ?
Cl2 Ni1 2.3686(3) 3_667 ?
Cl2 Ni1 2.5145(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
N1 C1 C2 109.66(9) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N2 C2 C3 121.81(12) . . ?
N2 C2 C1 115.76(10) . . ?
C3 C2 C1 122.37(11) . . ?
C4 C3 C2 118.99(13) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C5 C4 C3 119.12(12) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 118.92(13) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
N2 C6 C5 122.25(12) . . ?
N2 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
N1 C7 C8 114.20(9) . . ?
N1 C7 H7A 108.7 . . ?
C8 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
C8 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N3 C8 C9 121.97(11) . . ?
N3 C8 C7 117.57(10) . . ?
C9 C8 C7 120.37(10) . . ?
C10 C9 C8 118.96(11) . . ?
C10 C9 H9 120.5 . . ?
C8 C9 H9 120.5 . . ?
C9 C10 C11 118.99(11) . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C12 C11 C10 118.91(11) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
N3 C12 C11 122.37(11) . . ?
N3 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
N1 C13 C14 110.95(9) . . ?
N1 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N1 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N4 C14 C15 121.84(13) . . ?
N4 C14 C13 115.96(10) . . ?
C15 C14 C13 122.10(12) . . ?
C16 C15 C14 118.95(14) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 119.48(13) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 118.56(14) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 H17 120.7 . . ?
N4 C18 C17 122.22(13) . . ?
N4 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
N5 C19 C20 179.31(19) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 N1 C1 112.70(10) . . ?
C13 N1 C7 111.98(10) . . ?
C1 N1 C7 110.36(10) . . ?
C13 N1 Ni1 106.32(7) . . ?
C1 N1 Ni1 105.89(7) . . ?
C7 N1 Ni1 109.28(7) . . ?
C6 N2 C2 118.89(10) . . ?
C6 N2 Ni1 127.74(8) . . ?
C2 N2 Ni1 113.37(8) . . ?
C8 N3 C12 118.77(10) . . ?
C8 N3 Ni1 113.75(8) . . ?
C12 N3 Ni1 127.14(8) . . ?
C18 N4 C14 118.92(11) . . ?
C18 N4 Ni1 127.71(8) . . ?
C14 N4 Ni1 113.23(8) . . ?
F5 P1 F4 91.51(18) . . ?
F5 P1 F3 178.8(2) . . ?
F4 P1 F3 89.42(15) . . ?
F5 P1 F6 90.07(15) . . ?
F4 P1 F6 90.80(17) . . ?
F3 P1 F6 90.73(16) . . ?
F5 P1 F2 90.81(16) . . ?
F4 P1 F2 177.7(2) . . ?
F3 P1 F2 88.26(15) . . ?
F6 P1 F2 89.23(14) . . ?
F5 P1 F1 91.8(2) . . ?
F4 P1 F1 90.48(18) . . ?
F3 P1 F1 87.40(19) . . ?
F6 P1 F1 177.7(2) . . ?
F2 P1 F1 89.42(16) . . ?
F3B P1B F2B 91.9(7) . . ?
F3B P1B F4B 93.2(7) . . ?
F2B P1B F4B 174.6(8) . . ?
F3B P1B F1B 96.8(7) . . ?
F2B P1B F1B 89.8(6) . . ?
F4B P1B F1B 91.6(6) . . ?
F3B P1B F6B 90.3(6) . . ?
F2B P1B F6B 88.0(6) . . ?
F4B P1B F6B 90.0(6) . . ?
F1B P1B F6B 172.7(8) . . ?
F3B P1B F5B 175.9(7) . . ?
F2B P1B F5B 87.6(6) . . ?
F4B P1B F5B 87.2(6) . . ?
F1B P1B F5B 87.3(6) . . ?
F6B P1B F5B 85.6(6) . . ?
Ni1 Cl2 Ni1 92.284(10) 3_667 . ?
N2 Ni1 N4 162.21(4) . . ?
N2 Ni1 N3 92.40(4) . . ?
N4 Ni1 N3 88.12(4) . . ?
N2 Ni1 N1 80.53(4) . . ?
N4 Ni1 N1 81.87(4) . . ?
N3 Ni1 N1 83.32(4) . . ?
N2 Ni1 Cl2 99.11(3) . 3_667 ?
N4 Ni1 Cl2 98.47(3) . 3_667 ?
N3 Ni1 Cl2 97.04(3) . 3_667 ?
N1 Ni1 Cl2 179.51(3) . 3_667 ?
N2 Ni1 Cl2 89.39(3) . . ?
N4 Ni1 Cl2 88.61(3) . . ?
N3 Ni1 Cl2 174.58(3) . . ?
N1 Ni1 Cl2 91.94(3) . . ?
Cl2 Ni1 Cl2 87.716(10) 3_667 . ?

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
N1 C1 C2 N2 -29.32(14) . . . . ?
N1 C1 C2 C3 153.19(11) . . . . ?
N2 C2 C3 C4 0.90(19) . . . . ?
C1 C2 C3 C4 178.24(12) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
C3 C4 C5 C6 -0.9(2) . . . . ?
C4 C5 C6 N2 0.5(2) . . . . ?
N1 C7 C8 N3 -15.99(17) . . . . ?
N1 C7 C8 C9 167.59(11) . . . . ?
N3 C8 C9 C10 -1.26(18) . . . . ?
C7 C8 C9 C10 175.00(12) . . . . ?
C8 C9 C10 C11 0.62(19) . . . . ?
C9 C10 C11 C12 0.68(19) . . . . ?
C10 C11 C12 N3 -1.47(19) . . . . ?
N1 C13 C14 N4 30.81(15) . . . . ?
N1 C13 C14 C15 -152.61(12) . . . . ?
N4 C14 C15 C16 1.2(2) . . . . ?
C13 C14 C15 C16 -175.17(13) . . . . ?
C14 C15 C16 C17 -0.6(2) . . . . ?
C15 C16 C17 C18 -0.7(2) . . . . ?
C16 C17 C18 N4 1.6(2) . . . . ?
C14 C13 N1 C1 -152.12(10) . . . . ?
C14 C13 N1 C7 82.75(12) . . . . ?
C14 C13 N1 Ni1 -36.54(12) . . . . ?
C2 C1 N1 C13 156.37(10) . . . . ?
C2 C1 N1 C7 -77.62(12) . . . . ?
C2 C1 N1 Ni1 40.53(11) . . . . ?
C8 C7 N1 C13 -104.57(13) . . . . ?
C8 C7 N1 C1 129.02(11) . . . . ?
C8 C7 N1 Ni1 12.97(14) . . . . ?
C5 C6 N2 C2 0.63(18) . . . . ?
C5 C6 N2 Ni1 179.85(9) . . . . ?
C3 C2 N2 C6 -1.32(17) . . . . ?
C1 C2 N2 C6 -178.83(10) . . . . ?
C3 C2 N2 Ni1 179.35(9) . . . . ?
C1 C2 N2 Ni1 1.84(13) . . . . ?
C9 C8 N3 C12 0.52(17) . . . . ?
C7 C8 N3 C12 -175.84(11) . . . . ?
C9 C8 N3 Ni1 -173.32(9) . . . . ?
C7 C8 N3 Ni1 10.32(14) . . . . ?
C11 C12 N3 C8 0.86(17) . . . . ?
C11 C12 N3 Ni1 173.79(9) . . . . ?
C17 C18 N4 C14 -0.98(18) . . . . ?
C17 C18 N4 Ni1 -176.33(10) . . . . ?
C15 C14 N4 C18 -0.43(18) . . . . ?
C13 C14 N4 C18 176.16(11) . . . . ?
C15 C14 N4 Ni1 175.56(10) . . . . ?
C13 C14 N4 Ni1 -7.84(13) . . . . ?

_refine_diff_density_max         0.779
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.059


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3CN, Et2O'
####################################################################### 
# 
# 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_JRW3203_0m
_database_code_depnum_ccdc_archive 'CCDC 2041409'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2020-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H18 Cl2 N4 Ni, C2 H3 N'
_chemical_formula_sum            'C20 H21 Cl2 N5 Ni'
_chemical_formula_weight         461.03

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   8.7389(5)
_cell_length_b                   15.7231(8)
_cell_length_c                   30.6187(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.9491(16)
_cell_angle_gamma                90
_cell_volume                     4206.5(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9910
_cell_measurement_theta_min      2.4347
_cell_measurement_theta_max      33.1384

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_F_000             1904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    1.192
_shelx_estimated_absorpt_T_min   0.576
_shelx_estimated_absorpt_T_max   0.788
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6061
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            43700
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.379
_diffrn_reflns_theta_max         33.184
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.975
_reflns_number_total             30115
_reflns_number_gt                27587
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.862
_reflns_Friedel_fraction_max     0.894
_reflns_Friedel_fraction_full    0.955

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

_computing_data_collection       'Apex3 v2018.7-2 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1030 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0228P)²+0.8228P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 11971 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         30115
_refine_ls_number_parameters     1013
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0628
_refine_ls_wR_factor_gt          0.0600
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.5633(5) 0.2492(2) 0.41237(12) 0.0733(11) Uani 1 1 d . . . . .
C1 C 0.5035(4) 0.3020(2) 0.39318(11) 0.0446(7) Uani 1 1 d . . . . .
C2 C 0.4247(5) 0.3682(2) 0.36887(12) 0.0542(9) Uani 1 1 d . . . . .
H2A H 0.349816 0.342447 0.348716 0.081 Uiso 1 1 calc R U . . .
H2B H 0.499093 0.401164 0.352241 0.081 Uiso 1 1 calc R U . . .
H2C H 0.371961 0.405928 0.389184 0.081 Uiso 1 1 calc R U . . .
N2 N 0.1931(4) 0.2847(2) 0.26735(11) 0.0590(8) Uani 1 1 d . . . . .
C3 C 0.1866(3) 0.34186(19) 0.24504(11) 0.0364(6) Uani 1 1 d . . . . .
C4 C 0.1754(4) 0.4141(2) 0.21664(15) 0.0634(12) Uani 1 1 d . . . . .
H4E H 0.075501 0.441400 0.220133 0.076 Uiso 1 1 calc R U . . .
H4F H 0.186091 0.395558 0.186281 0.076 Uiso 1 1 calc R U . . .
H4G H 0.256762 0.454704 0.224067 0.076 Uiso 1 1 calc R U . . .
N3 N 0.0160(4) 0.7568(2) 0.09186(12) 0.0740(11) Uani 1 1 d . . . . .
C5 C 0.0288(4) 0.8272(2) 0.09983(10) 0.0394(6) Uani 1 1 d . . . . .
C6 C 0.0515(5) 0.91564(19) 0.11152(11) 0.0524(9) Uani 1 1 d . . . . .
H6E H -0.043728 0.947218 0.106239 0.079 Uiso 1 1 calc R U . . .
H6F H 0.132868 0.939877 0.093737 0.079 Uiso 1 1 calc R U . . .
H6G H 0.080619 0.919668 0.142498 0.079 Uiso 1 1 calc R U . . .
N4 N 0.2720(5) 0.7988(3) 0.29767(15) 0.0928(15) Uani 1 1 d . . . . .
C7 C 0.3178(4) 0.8440(2) 0.27263(12) 0.0440(7) Uani 1 1 d . . . . .
C8 C 0.3758(4) 0.9015(2) 0.24047(10) 0.0392(6) Uani 1 1 d . . . . .
H8A H 0.421360 0.868913 0.216692 0.047 Uiso 1 1 calc R U . . .
H8B H 0.453731 0.938256 0.253972 0.047 Uiso 1 1 calc R U . . .
H8C H 0.291823 0.936475 0.228791 0.047 Uiso 1 1 calc R U . . .
Ni1A Ni 0.63073(3) 0.48931(2) 0.00005(2) 0.01385(5) Uani 1 1 d . . . . .
Cl1A Cl 0.58966(7) 0.38540(3) -0.05441(2) 0.02188(10) Uani 1 1 d . . . . .
Cl2A Cl 0.75650(6) 0.58990(3) -0.04931(2) 0.02010(9) Uani 1 1 d . . . . .
N1A N 0.64725(19) 0.57639(11) 0.05254(5) 0.0153(3) Uani 1 1 d . . . . .
N2A N 0.8476(2) 0.45578(11) 0.02382(6) 0.0171(3) Uani 1 1 d . . . . .
N3A N 0.5436(2) 0.41100(11) 0.05026(6) 0.0164(3) Uani 1 1 d . . . . .
N4A N 0.4246(2) 0.55299(10) -0.00788(6) 0.0162(3) Uani 1 1 d . . . . .
C1A C 0.8126(2) 0.59047(13) 0.06113(7) 0.0207(4) Uani 1 1 d . . . . .
H1A H 0.828167 0.609935 0.091628 0.025 Uiso 1 1 calc R U . . .
H1B H 0.850198 0.635655 0.041503 0.025 Uiso 1 1 calc R U . . .
C2A C 0.9034(2) 0.51012(13) 0.05395(7) 0.0180(4) Uani 1 1 d . . . . .
C3A C 1.0421(3) 0.49532(16) 0.07565(8) 0.0249(4) Uani 1 1 d . . . . .
H3A H 1.077884 0.533439 0.097618 0.030 Uiso 1 1 calc R U . . .
C4A C 1.1272(3) 0.42446(17) 0.06483(8) 0.0283(5) Uani 1 1 d . . . . .
H4A H 1.223090 0.413831 0.078862 0.034 Uiso 1 1 calc R U . . .
C5A C 1.0706(3) 0.36908(15) 0.03317(8) 0.0259(5) Uani 1 1 d . . . . .
H5A H 1.127056 0.320109 0.025042 0.031 Uiso 1 1 calc R U . . .
C6A C 0.9300(2) 0.38669(14) 0.01369(7) 0.0206(4) Uani 1 1 d . . . . .
H6A H 0.890346 0.348415 -0.007675 0.025 Uiso 1 1 calc R U . . .
C7A C 0.5697(3) 0.54188(12) 0.09148(7) 0.0181(4) Uani 1 1 d . . . . .
H7AA H 0.468574 0.569585 0.094081 0.022 Uiso 1 1 calc R U . . .
H7AB H 0.631083 0.556467 0.117904 0.022 Uiso 1 1 calc R U . . .
C8A C 0.5475(2) 0.44694(13) 0.08989(6) 0.0164(3) Uani 1 1 d . . . . .
C9A C 0.5237(3) 0.40110(14) 0.12778(7) 0.0237(4) Uani 1 1 d . . . . .
H9A H 0.530288 0.427982 0.155537 0.028 Uiso 1 1 calc R U . . .
C10A C 0.4899(3) 0.31530(16) 0.12441(9) 0.0301(5) Uani 1 1 d . . . . .
H10A H 0.473139 0.282444 0.149928 0.036 Uiso 1 1 calc R U . . .
C11A C 0.4808(3) 0.27766(14) 0.08344(8) 0.0288(5) Uani 1 1 d . . . . .
H11A H 0.454842 0.219286 0.080268 0.035 Uiso 1 1 calc R U . . .
C12A C 0.5107(3) 0.32770(13) 0.04730(8) 0.0219(4) Uani 1 1 d . . . . .
H12A H 0.507824 0.301989 0.019218 0.026 Uiso 1 1 calc R U . . .
C13A C 0.5665(2) 0.65365(12) 0.03660(7) 0.0179(4) Uani 1 1 d . . . . .
H13A H 0.631372 0.684732 0.015738 0.022 Uiso 1 1 calc R U . . .
H13B H 0.544603 0.691908 0.061405 0.022 Uiso 1 1 calc R U . . .
C14A C 0.4187(2) 0.62665(12) 0.01434(7) 0.0165(4) Uani 1 1 d . . . . .
C15A C 0.2855(3) 0.67526(13) 0.01577(7) 0.0216(4) Uani 1 1 d . . . . .
H15A H 0.282759 0.726473 0.032197 0.026 Uiso 1 1 calc R U . . .
C16A C 0.1570(3) 0.64740(15) -0.00727(8) 0.0254(5) Uani 1 1 d . . . . .
H16A H 0.065468 0.679954 -0.007218 0.030 Uiso 1 1 calc R U . . .
C17A C 0.1633(2) 0.57197(15) -0.03029(8) 0.0239(4) Uani 1 1 d . . . . .
H17A H 0.076236 0.551791 -0.046140 0.029 Uiso 1 1 calc R U . . .
C18A C 0.2995(2) 0.52609(14) -0.02983(7) 0.0202(4) Uani 1 1 d . . . . .
H18A H 0.304033 0.474080 -0.045546 0.024 Uiso 1 1 calc R U . . .
Ni1B Ni 0.82560(3) 0.06582(2) 0.25286(2) 0.01601(5) Uani 1 1 d . . . . .
Cl1B Cl 0.95179(7) -0.05411(3) 0.22393(2) 0.02629(11) Uani 1 1 d . . . . .
Cl2B Cl 0.68552(7) -0.01561(4) 0.30851(2) 0.02772(11) Uani 1 1 d . . . . .
N1B N 0.7264(2) 0.18064(11) 0.27547(6) 0.0193(3) Uani 1 1 d . . . . .
N2B N 0.9856(2) 0.09937(12) 0.29978(6) 0.0215(4) Uani 1 1 d . . . . .
N3B N 0.9081(2) 0.15168(11) 0.20428(6) 0.0173(3) Uani 1 1 d . . . . .
N4B N 0.6317(2) 0.06700(12) 0.21345(6) 0.0200(3) Uani 1 1 d . . . . .
C1B C 0.7724(3) 0.18663(15) 0.32204(7) 0.0258(5) Uani 1 1 d . . . . .
H1C H 0.707030 0.148941 0.339703 0.031 Uiso 1 1 calc R U . . .
H1D H 0.758979 0.245727 0.332460 0.031 Uiso 1 1 calc R U . . .
C2B C 0.9381(3) 0.16048(14) 0.32731(7) 0.0234(4) Uani 1 1 d . . . . .
C3B C 1.0342(3) 0.19463(17) 0.35929(8) 0.0326(6) Uani 1 1 d . . . . .
H3B H 0.999777 0.239201 0.377631 0.039 Uiso 1 1 calc R U . . .
C4B C 1.1804(3) 0.16273(19) 0.36397(8) 0.0385(7) Uani 1 1 d . . . . .
H4B H 1.247531 0.184811 0.385887 0.046 Uiso 1 1 calc R U . . .
C5B C 1.2290(3) 0.0986(2) 0.33670(9) 0.0368(7) Uani 1 1 d . . . . .
H5B H 1.328763 0.075091 0.339822 0.044 Uiso 1 1 calc R U . . .
C6B C 1.1278(3) 0.06920(18) 0.30452(8) 0.0280(5) Uani 1 1 d . . . . .
H6B H 1.161109 0.026023 0.285167 0.034 Uiso 1 1 calc R U . . .
C7B C 0.7893(3) 0.25458(13) 0.25162(7) 0.0226(4) Uani 1 1 d . . . . .
H7C H 0.872105 0.280732 0.269520 0.027 Uiso 1 1 calc R U . . .
H7D H 0.707596 0.297599 0.247495 0.027 Uiso 1 1 calc R U . . .
C8B C 0.8513(2) 0.23078(13) 0.20780(7) 0.0186(4) Uani 1 1 d . . . . .
C9B C 0.8560(3) 0.28962(15) 0.17417(8) 0.0266(5) Uani 1 1 d . . . . .
H9B H 0.813529 0.344800 0.177586 0.032 Uiso 1 1 calc R U . . .
C10B C 0.9239(3) 0.26613(18) 0.13549(9) 0.0341(6) Uani 1 1 d . . . . .
H10B H 0.928613 0.305022 0.111800 0.041 Uiso 1 1 calc R U . . .
C11B C 0.9851(3) 0.18518(18) 0.13173(8) 0.0315(5) Uani 1 1 d . . . . .
H11B H 1.033383 0.167903 0.105612 0.038 Uiso 1 1 calc R U . . .
C12B C 0.9744(3) 0.12998(15) 0.16677(7) 0.0232(4) Uani 1 1 d . . . . .
H12B H 1.015769 0.074394 0.164095 0.028 Uiso 1 1 calc R U . . .
C13B C 0.5594(3) 0.17059(16) 0.26797(8) 0.0266(5) Uani 1 1 d . . . . .
H13C H 0.510194 0.227313 0.267197 0.032 Uiso 1 1 calc R U . . .
H13D H 0.515184 0.137988 0.292382 0.032 Uiso 1 1 calc R U . . .
C14B C 0.5267(3) 0.12466(14) 0.22534(7) 0.0221(4) Uani 1 1 d . . . . .
C15B C 0.3951(3) 0.13889(17) 0.20027(9) 0.0298(5) Uani 1 1 d . . . . .
H15B H 0.320235 0.178467 0.209584 0.036 Uiso 1 1 calc R U . . .
C16B C 0.3745(3) 0.09431(19) 0.16132(9) 0.0344(6) Uani 1 1 d . . . . .
H16B H 0.286269 0.103907 0.143450 0.041 Uiso 1 1 calc R U . . .
C17B C 0.4836(3) 0.03605(18) 0.14896(8) 0.0311(5) Uani 1 1 d . . . . .
H17B H 0.472238 0.005120 0.122449 0.037 Uiso 1 1 calc R U . . .
C18B C 0.6104(3) 0.02364(16) 0.17616(7) 0.0247(4) Uani 1 1 d . . . . .
H18B H 0.684930 -0.017141 0.168016 0.030 Uiso 1 1 calc R U . . .
Ni1C Ni 0.70507(3) 0.57763(2) 0.24106(2) 0.01628(5) Uani 1 1 d . . . . .
Cl1C Cl 0.55509(7) 0.45330(3) 0.24951(2) 0.02445(10) Uani 1 1 d . . . . .
Cl2C Cl 0.84159(7) 0.52167(4) 0.17778(2) 0.02392(10) Uani 1 1 d . . . . .
N1C N 0.8272(2) 0.69409(11) 0.23624(6) 0.0195(3) Uani 1 1 d . . . . .
N2C N 0.8899(2) 0.54604(12) 0.28053(6) 0.0215(4) Uani 1 1 d . . . . .
N3C N 0.6218(2) 0.63790(11) 0.29690(6) 0.0189(3) Uani 1 1 d . . . . .
N4C N 0.5603(2) 0.64666(11) 0.19994(6) 0.0184(3) Uani 1 1 d . . . . .
C1C C 0.9894(3) 0.67043(16) 0.24397(8) 0.0261(5) Uani 1 1 d . . . . .
H1E H 1.048311 0.721494 0.252953 0.031 Uiso 1 1 calc R U . . .
H1F H 1.033143 0.648739 0.216506 0.031 Uiso 1 1 calc R U . . .
C2C C 1.0043(3) 0.60319(15) 0.27901(7) 0.0222(4) Uani 1 1 d . . . . .
C3C C 1.1301(3) 0.59806(16) 0.30703(8) 0.0289(5) Uani 1 1 d . . . . .
H3C H 1.211199 0.638079 0.305142 0.035 Uiso 1 1 calc R U . . .
C4C C 1.1357(3) 0.53348(18) 0.33789(9) 0.0337(6) Uani 1 1 d . . . . .
H4C H 1.220168 0.529587 0.357725 0.040 Uiso 1 1 calc R U . . .
C5C C 1.0184(3) 0.47492(17) 0.33973(8) 0.0324(5) Uani 1 1 d . . . . .
H5C H 1.020460 0.430290 0.360641 0.039 Uiso 1 1 calc R U . . .
C6C C 0.8973(3) 0.48313(16) 0.31013(8) 0.0265(5) Uani 1 1 d . . . . .
H6C H 0.816601 0.442690 0.310837 0.032 Uiso 1 1 calc R U . . .
C7C C 0.7710(3) 0.75593(14) 0.26899(7) 0.0254(5) Uani 1 1 d . . . . .
H7E H 0.707223 0.799176 0.253813 0.031 Uiso 1 1 calc R U . . .
H7F H 0.859917 0.785558 0.282432 0.031 Uiso 1 1 calc R U . . .
C8C C 0.6788(3) 0.71600(13) 0.30452(7) 0.0191(4) Uani 1 1 d . . . . .
C9C C 0.6511(3) 0.76005(16) 0.34280(8) 0.0281(5) Uani 1 1 d . . . . .
H9C H 0.690066 0.815904 0.347019 0.034 Uiso 1 1 calc R U . . .
C10C C 0.5661(3) 0.7213(2) 0.37458(9) 0.0370(6) Uani 1 1 d . . . . .
H10C H 0.547788 0.749695 0.401378 0.044 Uiso 1 1 calc R U . . .
C11C C 0.5073(3) 0.64061(18) 0.36725(8) 0.0323(5) Uani 1 1 d . . . . .
H11C H 0.448039 0.612896 0.388753 0.039 Uiso 1 1 calc R U . . .
C12C C 0.5371(3) 0.60127(15) 0.32767(8) 0.0236(4) Uani 1 1 d . . . . .
H12C H 0.495816 0.546309 0.322244 0.028 Uiso 1 1 calc R U . . .
C13C C 0.7957(3) 0.72611(14) 0.19153(7) 0.0216(4) Uani 1 1 d . . . . .
H13E H 0.859842 0.695261 0.170394 0.026 Uiso 1 1 calc R U . . .
H13F H 0.821140 0.787368 0.189888 0.026 Uiso 1 1 calc R U . . .
C14C C 0.6282(3) 0.71290(13) 0.18021(7) 0.0201(4) Uani 1 1 d . . . . .
C15C C 0.5488(3) 0.76393(14) 0.15052(7) 0.0249(5) Uani 1 1 d . . . . .
H15C H 0.598221 0.810325 0.136760 0.030 Uiso 1 1 calc R U . . .
C16C C 0.3957(3) 0.74607(16) 0.14124(8) 0.0287(5) Uani 1 1 d . . . . .
H16C H 0.339899 0.779762 0.120734 0.034 Uiso 1 1 calc R U . . .
C17C C 0.3256(3) 0.67922(16) 0.16200(8) 0.0268(5) Uani 1 1 d . . . . .
H17C H 0.220749 0.666657 0.156488 0.032 Uiso 1 1 calc R U . . .
C18C C 0.4119(3) 0.63064(15) 0.19117(7) 0.0223(4) Uani 1 1 d . . . . .
H18C H 0.364147 0.584301 0.205474 0.027 Uiso 1 1 calc R U . . .
Ni1D Ni 0.14445(3) 0.44095(2) 0.49734(2) 0.01469(5) Uani 1 1 d . . . . .
Cl1D Cl 0.11659(7) 0.33581(3) 0.44269(2) 0.02402(10) Uani 1 1 d . . . . .
Cl2D Cl 0.26846(6) 0.54282(3) 0.44885(2) 0.02141(10) Uani 1 1 d . . . . .
N1D N 0.1561(2) 0.52873(11) 0.55040(6) 0.0171(3) Uani 1 1 d . . . . .
N2D N -0.0633(2) 0.50144(11) 0.48844(6) 0.0178(3) Uani 1 1 d . . . . .
N3D N 0.3602(2) 0.41062(11) 0.52106(6) 0.0175(3) Uani 1 1 d . . . . .
N4D N 0.0539(2) 0.36334(11) 0.54699(6) 0.0174(3) Uani 1 1 d . . . . .
C1D C 0.0708(2) 0.60417(12) 0.53386(7) 0.0191(4) Uani 1 1 d . . . . .
H1G H 0.134981 0.636422 0.513296 0.023 Uiso 1 1 calc R U . . .
H1H H 0.045242 0.642091 0.558501 0.023 Uiso 1 1 calc R U . . .
C2D C -0.0744(2) 0.57498(13) 0.51087(7) 0.0185(4) Uani 1 1 d . . . . .
C3D C -0.2096(3) 0.62198(14) 0.51078(8) 0.0245(4) Uani 1 1 d . . . . .
H3D H -0.216348 0.673054 0.527214 0.029 Uiso 1 1 calc R U . . .
C4D C -0.3338(3) 0.59314(16) 0.48640(9) 0.0288(5) Uani 1 1 d . . . . .
H4D H -0.426427 0.624781 0.485507 0.035 Uiso 1 1 calc R U . . .
C5D C -0.3220(3) 0.51789(17) 0.46335(9) 0.0287(5) Uani 1 1 d . . . . .
H5D H -0.406230 0.496949 0.446533 0.034 Uiso 1 1 calc R U . . .
C6D C -0.1852(3) 0.47366(15) 0.46526(7) 0.0229(4) Uani 1 1 d . . . . .
H6D H -0.177197 0.421735 0.449606 0.027 Uiso 1 1 calc R U . . .
C7D C 0.0812(3) 0.49341(13) 0.58964(7) 0.0206(4) Uani 1 1 d . . . . .
H7G H -0.016450 0.523910 0.594106 0.025 Uiso 1 1 calc R U . . .
H7H H 0.147774 0.504054 0.615533 0.025 Uiso 1 1 calc R U . . .
C8D C 0.0489(2) 0.39939(13) 0.58652(7) 0.0168(4) Uani 1 1 d . . . . .
C9D C 0.0061(3) 0.35495(15) 0.62358(7) 0.0242(4) Uani 1 1 d . . . . .
H9D H 0.004038 0.382037 0.651296 0.029 Uiso 1 1 calc R U . . .
C10D C -0.0336(3) 0.26978(16) 0.61900(9) 0.0324(5) Uani 1 1 d . . . . .
H10D H -0.063021 0.237644 0.643753 0.039 Uiso 1 1 calc R U . . .
C11D C -0.0300(3) 0.23207(15) 0.57828(9) 0.0311(5) Uani 1 1 d . . . . .
H11D H -0.057733 0.174075 0.574488 0.037 Uiso 1 1 calc R U . . .
C12D C 0.0149(3) 0.28093(13) 0.54315(8) 0.0229(4) Uani 1 1 d . . . . .
H12D H 0.018335 0.255135 0.515126 0.027 Uiso 1 1 calc R U . . .
C13D C 0.3204(3) 0.54481(14) 0.55850(8) 0.0231(4) Uani 1 1 d . . . . .
H13G H 0.336115 0.565046 0.588866 0.028 Uiso 1 1 calc R U . . .
H13H H 0.355818 0.589971 0.538535 0.028 Uiso 1 1 calc R U . . .
C14D C 0.4136(3) 0.46508(14) 0.55152(7) 0.0209(4) Uani 1 1 d . . . . .
C15D C 0.5528(3) 0.45093(18) 0.57326(9) 0.0307(5) Uani 1 1 d . . . . .
H15D H 0.586895 0.488503 0.595680 0.037 Uiso 1 1 calc R U . . .
C16D C 0.6404(3) 0.38146(18) 0.56175(10) 0.0341(6) Uani 1 1 d . . . . .
H16D H 0.736044 0.371243 0.575993 0.041 Uiso 1 1 calc R U . . .
C17D C 0.5878(3) 0.32687(17) 0.52929(9) 0.0294(5) Uani 1 1 d . . . . .
H17D H 0.647298 0.279576 0.520363 0.035 Uiso 1 1 calc R U . . .
C18D C 0.4460(3) 0.34328(14) 0.51025(8) 0.0219(4) Uani 1 1 d . . . . .
H18D H 0.407806 0.305202 0.488586 0.026 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
N1 C1 1.139(5) . ?
C1 C2 1.447(5) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
N2 C3 1.130(4) . ?
C3 C4 1.433(5) . ?
C4 H4E 0.9800 . ?
C4 H4F 0.9800 . ?
C4 H4G 0.9800 . ?
N3 C5 1.138(4) . ?
C5 C6 1.449(4) . ?
C6 H6E 0.9800 . ?
C6 H6F 0.9800 . ?
C6 H6G 0.9800 . ?
N4 C7 1.123(5) . ?
C7 C8 1.435(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
Ni1A N4A 2.0719(17) . ?
Ni1A N2A 2.0864(17) . ?
Ni1A N1A 2.1144(16) . ?
Ni1A N3A 2.1211(18) . ?
Ni1A Cl1A 2.3577(5) . ?
Ni1A Cl2A 2.4593(6) . ?
N1A C1A 1.481(3) . ?
N1A C13A 1.483(3) . ?
N1A C7A 1.484(3) . ?
N2A C6A 1.343(3) . ?
N2A C2A 1.343(3) . ?
N3A C8A 1.338(3) . ?
N3A C12A 1.344(3) . ?
N4A C18A 1.342(3) . ?
N4A C14A 1.345(3) . ?
C1A C2A 1.510(3) . ?
C1A H1A 0.9900 . ?
C1A H1B 0.9900 . ?
C2A C3A 1.392(3) . ?
C3A C4A 1.383(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.388(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.385(3) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C8A 1.506(3) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C8A C9A 1.385(3) . ?
C9A C10A 1.384(3) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.388(4) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.386(3) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C14A 1.511(3) . ?
C13A H13A 0.9900 . ?
C13A H13B 0.9900 . ?
C14A C15A 1.394(3) . ?
C15A C16A 1.387(3) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.381(3) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.392(3) . ?
C17A H17A 0.9500 . ?
C18A H18A 0.9500 . ?
Ni1B N2B 2.0569(19) . ?
Ni1B N4B 2.0641(18) . ?
Ni1B N1B 2.1236(18) . ?
Ni1B N3B 2.1425(18) . ?
Ni1B Cl1B 2.3640(6) . ?
Ni1B Cl2B 2.4719(6) . ?
N1B C1B 1.478(3) . ?
N1B C13B 1.483(3) . ?
N1B C7B 1.483(3) . ?
N2B C6B 1.335(3) . ?
N2B C2B 1.348(3) . ?
N3B C12B 1.339(3) . ?
N3B C8B 1.344(3) . ?
N4B C18B 1.340(3) . ?
N4B C14B 1.344(3) . ?
C1B C2B 1.511(4) . ?
C1B H1C 0.9900 . ?
C1B H1D 0.9900 . ?
C2B C3B 1.387(3) . ?
C3B C4B 1.378(4) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.381(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.392(3) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
C7B C8B 1.503(3) . ?
C7B H7C 0.9900 . ?
C7B H7D 0.9900 . ?
C8B C9B 1.385(3) . ?
C9B C10B 1.384(4) . ?
C9B H9B 0.9500 . ?
C10B C11B 1.386(4) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.384(3) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C14B 1.515(3) . ?
C13B H13C 0.9900 . ?
C13B H13D 0.9900 . ?
C14B C15B 1.391(3) . ?
C15B C16B 1.392(4) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.380(4) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.389(3) . ?
C17B H17B 0.9500 . ?
C18B H18B 0.9500 . ?
Ni1C N2C 2.0616(19) . ?
Ni1C N4C 2.0766(18) . ?
Ni1C N3C 2.0958(19) . ?
Ni1C N1C 2.1257(18) . ?
Ni1C Cl1C 2.3701(6) . ?
Ni1C Cl2C 2.4554(6) . ?
N1C C13C 1.480(3) . ?
N1C C1C 1.481(3) . ?
N1C C7C 1.486(3) . ?
N2C C6C 1.342(3) . ?
N2C C2C 1.346(3) . ?
N3C C12C 1.338(3) . ?
N3C C8C 1.344(3) . ?
N4C C18C 1.344(3) . ?
N4C C14C 1.347(3) . ?
C1C C2C 1.510(3) . ?
C1C H1E 0.9900 . ?
C1C H1F 0.9900 . ?
C2C C3C 1.386(3) . ?
C3C C4C 1.387(4) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.380(4) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.388(3) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C7C C8C 1.502(3) . ?
C7C H7E 0.9900 . ?
C7C H7F 0.9900 . ?
C8C C9C 1.386(3) . ?
C9C C10C 1.376(4) . ?
C9C H9C 0.9500 . ?
C10C C11C 1.386(4) . ?
C10C H10C 0.9500 . ?
C11C C12C 1.389(3) . ?
C11C H11C 0.9500 . ?
C12C H12C 0.9500 . ?
C13C C14C 1.513(3) . ?
C13C H13E 0.9900 . ?
C13C H13F 0.9900 . ?
C14C C15C 1.390(3) . ?
C15C C16C 1.391(4) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.377(4) . ?
C16C H16C 0.9500 . ?
C17C C18C 1.388(3) . ?
C17C H17C 0.9500 . ?
C18C H18C 0.9500 . ?
Ni1D N2D 2.0633(17) . ?
Ni1D N3D 2.0649(18) . ?
Ni1D N4D 2.1134(18) . ?
Ni1D N1D 2.1329(17) . ?
Ni1D Cl1D 2.3620(6) . ?
Ni1D Cl2D 2.4491(6) . ?
N1D C13D 1.475(3) . ?
N1D C7D 1.486(3) . ?
N1D C1D 1.486(3) . ?
N2D C6D 1.344(3) . ?
N2D C2D 1.349(3) . ?
N3D C18D 1.342(3) . ?
N3D C14D 1.344(3) . ?
N4D C8D 1.338(3) . ?
N4D C12D 1.345(3) . ?
C1D C2D 1.512(3) . ?
C1D H1G 0.9900 . ?
C1D H1H 0.9900 . ?
C2D C3D 1.393(3) . ?
C3D C4D 1.384(4) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.382(4) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.384(3) . ?
C5D H5D 0.9500 . ?
C6D H6D 0.9500 . ?
C7D C8D 1.508(3) . ?
C7D H7G 0.9900 . ?
C7D H7H 0.9900 . ?
C8D C9D 1.389(3) . ?
C9D C10D 1.390(3) . ?
C9D H9D 0.9500 . ?
C10D C11D 1.381(4) . ?
C10D H10D 0.9500 . ?
C11D C12D 1.384(3) . ?
C11D H11D 0.9500 . ?
C12D H12D 0.9500 . ?
C13D C14D 1.512(3) . ?
C13D H13G 0.9900 . ?
C13D H13H 0.9900 . ?
C14D C15D 1.394(3) . ?
C15D C16D 1.383(4) . ?
C15D H15D 0.9500 . ?
C16D C17D 1.386(4) . ?
C16D H16D 0.9500 . ?
C17D C18D 1.385(3) . ?
C17D H17D 0.9500 . ?
C18D H18D 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
N1 C1 C2 178.9(4) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N2 C3 C4 178.9(3) . . ?
C3 C4 H4E 109.5 . . ?
C3 C4 H4F 109.5 . . ?
H4E C4 H4F 109.5 . . ?
C3 C4 H4G 109.5 . . ?
H4E C4 H4G 109.5 . . ?
H4F C4 H4G 109.5 . . ?
N3 C5 C6 177.1(5) . . ?
C5 C6 H6E 109.5 . . ?
C5 C6 H6F 109.5 . . ?
H6E C6 H6F 109.5 . . ?
C5 C6 H6G 109.5 . . ?
H6E C6 H6G 109.5 . . ?
H6F C6 H6G 109.5 . . ?
N4 C7 C8 179.7(4) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4A Ni1A N2A 161.08(7) . . ?
N4A Ni1A N1A 79.89(6) . . ?
N2A Ni1A N1A 81.27(7) . . ?
N4A Ni1A N3A 92.50(7) . . ?
N2A Ni1A N3A 86.29(7) . . ?
N1A Ni1A N3A 81.12(6) . . ?
N4A Ni1A Cl1A 97.48(5) . . ?
N2A Ni1A Cl1A 101.44(5) . . ?
N1A Ni1A Cl1A 173.70(5) . . ?
N3A Ni1A Cl1A 93.33(5) . . ?
N4A Ni1A Cl2A 90.79(5) . . ?
N2A Ni1A Cl2A 87.96(5) . . ?
N1A Ni1A Cl2A 91.44(5) . . ?
N3A Ni1A Cl2A 171.20(5) . . ?
Cl1A Ni1A Cl2A 94.32(2) . . ?
C1A N1A C13A 113.17(16) . . ?
C1A N1A C7A 111.65(16) . . ?
C13A N1A C7A 110.05(16) . . ?
C1A N1A Ni1A 106.61(12) . . ?
C13A N1A Ni1A 104.72(11) . . ?
C7A N1A Ni1A 110.35(12) . . ?
C6A N2A C2A 118.89(18) . . ?
C6A N2A Ni1A 127.70(15) . . ?
C2A N2A Ni1A 113.36(14) . . ?
C8A N3A C12A 118.37(19) . . ?
C8A N3A Ni1A 114.08(13) . . ?
C12A N3A Ni1A 126.57(15) . . ?
C18A N4A C14A 119.15(18) . . ?
C18A N4A Ni1A 127.29(14) . . ?
C14A N4A Ni1A 113.42(13) . . ?
N1A C1A C2A 111.27(16) . . ?
N1A C1A H1A 109.4 . . ?
C2A C1A H1A 109.4 . . ?
N1A C1A H1B 109.4 . . ?
C2A C1A H1B 109.4 . . ?
H1A C1A H1B 108.0 . . ?
N2A C2A C3A 121.7(2) . . ?
N2A C2A C1A 116.50(17) . . ?
C3A C2A C1A 121.74(19) . . ?
C4A C3A C2A 119.2(2) . . ?
C4A C3A H3A 120.4 . . ?
C2A C3A H3A 120.4 . . ?
C3A C4A C5A 119.1(2) . . ?
C3A C4A H4A 120.5 . . ?
C5A C4A H4A 120.5 . . ?
C6A C5A C4A 118.6(2) . . ?
C6A C5A H5A 120.7 . . ?
C4A C5A H5A 120.7 . . ?
N2A C6A C5A 122.5(2) . . ?
N2A C6A H6A 118.7 . . ?
C5A C6A H6A 118.7 . . ?
N1A C7A C8A 113.37(17) . . ?
N1A C7A H7AA 108.9 . . ?
C8A C7A H7AA 108.9 . . ?
N1A C7A H7AB 108.9 . . ?
C8A C7A H7AB 108.9 . . ?
H7AA C7A H7AB 107.7 . . ?
N3A C8A C9A 122.54(19) . . ?
N3A C8A C7A 116.70(18) . . ?
C9A C8A C7A 120.66(19) . . ?
C10A C9A C8A 118.7(2) . . ?
C10A C9A H9A 120.7 . . ?
C8A C9A H9A 120.7 . . ?
C9A C10A C11A 119.5(2) . . ?
C9A C10A H10A 120.3 . . ?
C11A C10A H10A 120.3 . . ?
C12A C11A C10A 118.1(2) . . ?
C12A C11A H11A 121.0 . . ?
C10A C11A H11A 121.0 . . ?
N3A C12A C11A 122.8(2) . . ?
N3A C12A H12A 118.6 . . ?
C11A C12A H12A 118.6 . . ?
N1A C13A C14A 108.46(15) . . ?
N1A C13A H13A 110.0 . . ?
C14A C13A H13A 110.0 . . ?
N1A C13A H13B 110.0 . . ?
C14A C13A H13B 110.0 . . ?
H13A C13A H13B 108.4 . . ?
N4A C14A C15A 121.82(19) . . ?
N4A C14A C13A 115.50(17) . . ?
C15A C14A C13A 122.66(18) . . ?
C16A C15A C14A 118.7(2) . . ?
C16A C15A H15A 120.7 . . ?
C14A C15A H15A 120.7 . . ?
C17A C16A C15A 119.5(2) . . ?
C17A C16A H16A 120.3 . . ?
C15A C16A H16A 120.3 . . ?
C16A C17A C18A 118.7(2) . . ?
C16A C17A H17A 120.6 . . ?
C18A C17A H17A 120.6 . . ?
N4A C18A C17A 122.1(2) . . ?
N4A C18A H18A 119.0 . . ?
C17A C18A H18A 119.0 . . ?
N2B Ni1B N4B 161.44(8) . . ?
N2B Ni1B N1B 80.24(7) . . ?
N4B Ni1B N1B 81.22(7) . . ?
N2B Ni1B N3B 95.19(7) . . ?
N4B Ni1B N3B 82.60(7) . . ?
N1B Ni1B N3B 80.47(7) . . ?
N2B Ni1B Cl1B 98.65(6) . . ?
N4B Ni1B Cl1B 99.89(6) . . ?
N1B Ni1B Cl1B 174.67(5) . . ?
N3B Ni1B Cl1B 94.47(5) . . ?
N2B Ni1B Cl2B 89.43(5) . . ?
N4B Ni1B Cl2B 89.80(5) . . ?
N1B Ni1B Cl2B 90.36(5) . . ?
N3B Ni1B Cl2B 168.85(5) . . ?
Cl1B Ni1B Cl2B 94.85(2) . . ?
C1B N1B C13B 114.03(18) . . ?
C1B N1B C7B 109.16(18) . . ?
C13B N1B C7B 112.27(18) . . ?
C1B N1B Ni1B 105.24(14) . . ?
C13B N1B Ni1B 105.37(13) . . ?
C7B N1B Ni1B 110.46(13) . . ?
C6B N2B C2B 118.7(2) . . ?
C6B N2B Ni1B 127.24(17) . . ?
C2B N2B Ni1B 113.99(16) . . ?
C12B N3B C8B 118.03(19) . . ?
C12B N3B Ni1B 126.18(15) . . ?
C8B N3B Ni1B 113.48(14) . . ?
C18B N4B C14B 119.2(2) . . ?
C18B N4B Ni1B 126.46(16) . . ?
C14B N4B Ni1B 113.90(15) . . ?
N1B C1B C2B 109.28(18) . . ?
N1B C1B H1C 109.8 . . ?
C2B C1B H1C 109.8 . . ?
N1B C1B H1D 109.8 . . ?
C2B C1B H1D 109.8 . . ?
H1C C1B H1D 108.3 . . ?
N2B C2B C3B 121.9(3) . . ?
N2B C2B C1B 115.57(19) . . ?
C3B C2B C1B 122.5(2) . . ?
C4B C3B C2B 118.8(3) . . ?
C4B C3B H3B 120.6 . . ?
C2B C3B H3B 120.6 . . ?
C3B C4B C5B 119.8(2) . . ?
C3B C4B H4B 120.1 . . ?
C5B C4B H4B 120.1 . . ?
C4B C5B C6B 118.2(3) . . ?
C4B C5B H5B 120.9 . . ?
C6B C5B H5B 120.9 . . ?
N2B C6B C5B 122.6(3) . . ?
N2B C6B H6B 118.7 . . ?
C5B C6B H6B 118.7 . . ?
N1B C7B C8B 112.73(17) . . ?
N1B C7B H7C 109.0 . . ?
C8B C7B H7C 109.0 . . ?
N1B C7B H7D 109.0 . . ?
C8B C7B H7D 109.0 . . ?
H7C C7B H7D 107.8 . . ?
N3B C8B C9B 122.9(2) . . ?
N3B C8B C7B 116.18(18) . . ?
C9B C8B C7B 120.8(2) . . ?
C10B C9B C8B 118.4(2) . . ?
C10B C9B H9B 120.8 . . ?
C8B C9B H9B 120.8 . . ?
C9B C10B C11B 119.2(2) . . ?
C9B C10B H10B 120.4 . . ?
C11B C10B H10B 120.4 . . ?
C12B C11B C10B 118.7(2) . . ?
C12B C11B H11B 120.7 . . ?
C10B C11B H11B 120.7 . . ?
N3B C12B C11B 122.7(2) . . ?
N3B C12B H12B 118.6 . . ?
C11B C12B H12B 118.6 . . ?
N1B C13B C14B 110.80(18) . . ?
N1B C13B H13C 109.5 . . ?
C14B C13B H13C 109.5 . . ?
N1B C13B H13D 109.5 . . ?
C14B C13B H13D 109.5 . . ?
H13C C13B H13D 108.1 . . ?
N4B C14B C15B 121.4(2) . . ?
N4B C14B C13B 115.81(19) . . ?
C15B C14B C13B 122.8(2) . . ?
C14B C15B C16B 119.1(2) . . ?
C14B C15B H15B 120.5 . . ?
C16B C15B H15B 120.5 . . ?
C17B C16B C15B 119.3(2) . . ?
C17B C16B H16B 120.4 . . ?
C15B C16B H16B 120.4 . . ?
C16B C17B C18B 118.5(2) . . ?
C16B C17B H17B 120.8 . . ?
C18B C17B H17B 120.8 . . ?
N4B C18B C17B 122.5(2) . . ?
N4B C18B H18B 118.8 . . ?
C17B C18B H18B 118.8 . . ?
N2C Ni1C N4C 160.90(7) . . ?
N2C Ni1C N3C 84.83(7) . . ?
N4C Ni1C N3C 92.41(7) . . ?
N2C Ni1C N1C 81.90(7) . . ?
N4C Ni1C N1C 79.00(7) . . ?
N3C Ni1C N1C 81.30(7) . . ?
N2C Ni1C Cl1C 99.59(6) . . ?
N4C Ni1C Cl1C 99.48(5) . . ?
N3C Ni1C Cl1C 94.81(5) . . ?
N1C Ni1C Cl1C 175.72(6) . . ?
N2C Ni1C Cl2C 89.44(6) . . ?
N4C Ni1C Cl2C 90.45(5) . . ?
N3C Ni1C Cl2C 170.30(5) . . ?
N1C Ni1C Cl2C 90.16(5) . . ?
Cl1C Ni1C Cl2C 93.86(2) . . ?
C13C N1C C1C 113.33(18) . . ?
C13C N1C C7C 110.07(17) . . ?
C1C N1C C7C 112.50(18) . . ?
C13C N1C Ni1C 105.75(13) . . ?
C1C N1C Ni1C 104.65(14) . . ?
C7C N1C Ni1C 110.17(13) . . ?
C6C N2C C2C 119.2(2) . . ?
C6C N2C Ni1C 127.01(17) . . ?
C2C N2C Ni1C 113.21(15) . . ?
C12C N3C C8C 118.6(2) . . ?
C12C N3C Ni1C 125.69(15) . . ?
C8C N3C Ni1C 114.96(15) . . ?
C18C N4C C14C 119.11(19) . . ?
C18C N4C Ni1C 126.84(14) . . ?
C14C N4C Ni1C 114.04(15) . . ?
N1C C1C C2C 111.11(18) . . ?
N1C C1C H1E 109.4 . . ?
C2C C1C H1E 109.4 . . ?
N1C C1C H1F 109.4 . . ?
C2C C1C H1F 109.4 . . ?
H1E C1C H1F 108.0 . . ?
N2C C2C C3C 121.5(2) . . ?
N2C C2C C1C 115.90(19) . . ?
C3C C2C C1C 122.6(2) . . ?
C2C C3C C4C 118.9(2) . . ?
C2C C3C H3C 120.6 . . ?
C4C C3C H3C 120.6 . . ?
C5C C4C C3C 119.9(2) . . ?
C5C C4C H4C 120.1 . . ?
C3C C4C H4C 120.1 . . ?
C4C C5C C6C 118.1(2) . . ?
C4C C5C H5C 121.0 . . ?
C6C C5C H5C 121.0 . . ?
N2C C6C C5C 122.5(2) . . ?
N2C C6C H6C 118.8 . . ?
C5C C6C H6C 118.8 . . ?
N1C C7C C8C 113.74(18) . . ?
N1C C7C H7E 108.8 . . ?
C8C C7C H7E 108.8 . . ?
N1C C7C H7F 108.8 . . ?
C8C C7C H7F 108.8 . . ?
H7E C7C H7F 107.7 . . ?
N3C C8C C9C 122.3(2) . . ?
N3C C8C C7C 117.25(19) . . ?
C9C C8C C7C 120.5(2) . . ?
C10C C9C C8C 118.7(2) . . ?
C10C C9C H9C 120.6 . . ?
C8C C9C H9C 120.6 . . ?
C9C C10C C11C 119.6(2) . . ?
C9C C10C H10C 120.2 . . ?
C11C C10C H10C 120.2 . . ?
C10C C11C C12C 118.3(2) . . ?
C10C C11C H11C 120.8 . . ?
C12C C11C H11C 120.8 . . ?
N3C C12C C11C 122.4(2) . . ?
N3C C12C H12C 118.8 . . ?
C11C C12C H12C 118.8 . . ?
N1C C13C C14C 109.23(17) . . ?
N1C C13C H13E 109.8 . . ?
C14C C13C H13E 109.8 . . ?
N1C C13C H13F 109.8 . . ?
C14C C13C H13F 109.8 . . ?
H13E C13C H13F 108.3 . . ?
N4C C14C C15C 121.4(2) . . ?
N4C C14C C13C 115.82(19) . . ?
C15C C14C C13C 122.8(2) . . ?
C14C C15C C16C 119.0(2) . . ?
C14C C15C H15C 120.5 . . ?
C16C C15C H15C 120.5 . . ?
C17C C16C C15C 119.5(2) . . ?
C17C C16C H16C 120.2 . . ?
C15C C16C H16C 120.2 . . ?
C16C C17C C18C 118.4(2) . . ?
C16C C17C H17C 120.8 . . ?
C18C C17C H17C 120.8 . . ?
N4C C18C C17C 122.5(2) . . ?
N4C C18C H18C 118.8 . . ?
C17C C18C H18C 118.8 . . ?
N2D Ni1D N3D 161.62(7) . . ?
N2D Ni1D N4D 91.26(7) . . ?
N3D Ni1D N4D 87.96(7) . . ?
N2D Ni1D N1D 80.40(7) . . ?
N3D Ni1D N1D 81.36(7) . . ?
N4D Ni1D N1D 80.76(7) . . ?
N2D Ni1D Cl1D 98.56(5) . . ?
N3D Ni1D Cl1D 99.81(5) . . ?
N4D Ni1D Cl1D 94.02(5) . . ?
N1D Ni1D Cl1D 174.63(5) . . ?
N2D Ni1D Cl2D 90.89(5) . . ?
N3D Ni1D Cl2D 87.34(5) . . ?
N4D Ni1D Cl2D 171.30(5) . . ?
N1D Ni1D Cl2D 91.29(5) . . ?
Cl1D Ni1D Cl2D 93.99(2) . . ?
C13D N1D C7D 111.66(17) . . ?
C13D N1D C1D 113.71(16) . . ?
C7D N1D C1D 110.40(17) . . ?
C13D N1D Ni1D 105.85(13) . . ?
C7D N1D Ni1D 110.98(12) . . ?
C1D N1D Ni1D 103.86(12) . . ?
C6D N2D C2D 118.94(18) . . ?
C6D N2D Ni1D 127.46(15) . . ?
C2D N2D Ni1D 113.51(14) . . ?
C18D N3D C14D 118.99(19) . . ?
C18D N3D Ni1D 127.31(15) . . ?
C14D N3D Ni1D 113.67(14) . . ?
C8D N4D C12D 118.39(19) . . ?
C8D N4D Ni1D 115.11(14) . . ?
C12D N4D Ni1D 126.22(16) . . ?
N1D C1D C2D 109.21(16) . . ?
N1D C1D H1G 109.8 . . ?
C2D C1D H1G 109.8 . . ?
N1D C1D H1H 109.8 . . ?
C2D C1D H1H 109.8 . . ?
H1G C1D H1H 108.3 . . ?
N2D C2D C3D 121.5(2) . . ?
N2D C2D C1D 115.45(18) . . ?
C3D C2D C1D 123.0(2) . . ?
C4D C3D C2D 119.0(2) . . ?
C4D C3D H3D 120.5 . . ?
C2D C3D H3D 120.5 . . ?
C5D C4D C3D 119.4(2) . . ?
C5D C4D H4D 120.3 . . ?
C3D C4D H4D 120.3 . . ?
C4D C5D C6D 118.7(2) . . ?
C4D C5D H5D 120.6 . . ?
C6D C5D H5D 120.6 . . ?
N2D C6D C5D 122.4(2) . . ?
N2D C6D H6D 118.8 . . ?
C5D C6D H6D 118.8 . . ?
N1D C7D C8D 113.56(17) . . ?
N1D C7D H7G 108.9 . . ?
C8D C7D H7G 108.9 . . ?
N1D C7D H7H 108.9 . . ?
C8D C7D H7H 108.9 . . ?
H7G C7D H7H 107.7 . . ?
N4D C8D C9D 122.62(19) . . ?
N4D C8D C7D 117.63(18) . . ?
C9D C8D C7D 119.61(19) . . ?
C8D C9D C10D 118.2(2) . . ?
C8D C9D H9D 120.9 . . ?
C10D C9D H9D 120.9 . . ?
C11D C10D C9D 119.7(2) . . ?
C11D C10D H10D 120.2 . . ?
C9D C10D H10D 120.2 . . ?
C10D C11D C12D 118.3(2) . . ?
C10D C11D H11D 120.9 . . ?
C12D C11D H11D 120.9 . . ?
N4D C12D C11D 122.8(2) . . ?
N4D C12D H12D 118.6 . . ?
C11D C12D H12D 118.6 . . ?
N1D C13D C14D 111.06(17) . . ?
N1D C13D H13G 109.4 . . ?
C14D C13D H13G 109.4 . . ?
N1D C13D H13H 109.4 . . ?
C14D C13D H13H 109.4 . . ?
H13G C13D H13H 108.0 . . ?
N3D C14D C15D 121.3(2) . . ?
N3D C14D C13D 116.40(18) . . ?
C15D C14D C13D 122.2(2) . . ?
C16D C15D C14D 119.1(2) . . ?
C16D C15D H15D 120.4 . . ?
C14D C15D H15D 120.4 . . ?
C15D C16D C17D 119.6(2) . . ?
C15D C16D H16D 120.2 . . ?
C17D C16D H16D 120.2 . . ?
C18D C17D C16D 118.0(2) . . ?
C18D C17D H17D 121.0 . . ?
C16D C17D H17D 121.0 . . ?
N3D C18D C17D 122.9(2) . . ?
N3D C18D H18D 118.6 . . ?
C17D C18D H18D 118.6 . . ?

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
C13A N1A C1A C2A -150.13(17) . . . . ?
C7A N1A C1A C2A 85.0(2) . . . . ?
Ni1A N1A C1A C2A -35.54(19) . . . . ?
C6A N2A C2A C3A -1.8(3) . . . . ?
Ni1A N2A C2A C3A 175.72(17) . . . . ?
C6A N2A C2A C1A 174.78(19) . . . . ?
Ni1A N2A C2A C1A -7.7(2) . . . . ?
N1A C1A C2A N2A 30.1(3) . . . . ?
N1A C1A C2A C3A -153.3(2) . . . . ?
N2A C2A C3A C4A 2.3(3) . . . . ?
C1A C2A C3A C4A -174.0(2) . . . . ?
C2A C3A C4A C5A -1.2(4) . . . . ?
C3A C4A C5A C6A -0.3(4) . . . . ?
C2A N2A C6A C5A 0.1(3) . . . . ?
Ni1A N2A C6A C5A -176.96(17) . . . . ?
C4A C5A C6A N2A 0.9(3) . . . . ?
C1A N1A C7A C8A -98.9(2) . . . . ?
C13A N1A C7A C8A 134.53(18) . . . . ?
Ni1A N1A C7A C8A 19.4(2) . . . . ?
C12A N3A C8A C9A 2.0(3) . . . . ?
Ni1A N3A C8A C9A -167.38(17) . . . . ?
C12A N3A C8A C7A -174.30(19) . . . . ?
Ni1A N3A C8A C7A 16.3(2) . . . . ?
N1A C7A C8A N3A -24.3(3) . . . . ?
N1A C7A C8A C9A 159.28(19) . . . . ?
N3A C8A C9A C10A -2.0(4) . . . . ?
C7A C8A C9A C10A 174.2(2) . . . . ?
C8A C9A C10A C11A -0.1(4) . . . . ?
C9A C10A C11A C12A 1.9(4) . . . . ?
C8A N3A C12A C11A 0.0(3) . . . . ?
Ni1A N3A C12A C11A 167.91(18) . . . . ?
C10A C11A C12A N3A -1.9(4) . . . . ?
C1A N1A C13A C14A 160.41(17) . . . . ?
C7A N1A C13A C14A -73.9(2) . . . . ?
Ni1A N1A C13A C14A 44.69(18) . . . . ?
C18A N4A C14A C15A 1.0(3) . . . . ?
Ni1A N4A C14A C15A -175.03(16) . . . . ?
C18A N4A C14A C13A -177.70(19) . . . . ?
Ni1A N4A C14A C13A 6.3(2) . . . . ?
N1A C13A C14A N4A -35.5(2) . . . . ?
N1A C13A C14A C15A 145.9(2) . . . . ?
N4A C14A C15A C16A -1.5(3) . . . . ?
C13A C14A C15A C16A 177.1(2) . . . . ?
C14A C15A C16A C17A 1.1(3) . . . . ?
C15A C16A C17A C18A -0.3(3) . . . . ?
C14A N4A C18A C17A -0.1(3) . . . . ?
Ni1A N4A C18A C17A 175.28(16) . . . . ?
C16A C17A C18A N4A -0.2(3) . . . . ?
C13B N1B C1B C2B 156.80(19) . . . . ?
C7B N1B C1B C2B -76.7(2) . . . . ?
Ni1B N1B C1B C2B 41.8(2) . . . . ?
C6B N2B C2B C3B 2.2(3) . . . . ?
Ni1B N2B C2B C3B -175.99(18) . . . . ?
C6B N2B C2B C1B -175.6(2) . . . . ?
Ni1B N2B C2B C1B 6.2(2) . . . . ?
N1B C1B C2B N2B -33.6(3) . . . . ?
N1B C1B C2B C3B 148.6(2) . . . . ?
N2B C2B C3B C4B -2.5(4) . . . . ?
C1B C2B C3B C4B 175.2(2) . . . . ?
C2B C3B C4B C5B 0.7(4) . . . . ?
C3B C4B C5B C6B 1.2(4) . . . . ?
C2B N2B C6B C5B -0.2(3) . . . . ?
Ni1B N2B C6B C5B 177.74(18) . . . . ?
C4B C5B C6B N2B -1.5(4) . . . . ?
C1B N1B C7B C8B 138.7(2) . . . . ?
C13B N1B C7B C8B -93.9(2) . . . . ?
Ni1B N1B C7B C8B 23.4(2) . . . . ?
C12B N3B C8B C9B 1.3(3) . . . . ?
Ni1B N3B C8B C9B -162.55(18) . . . . ?
C12B N3B C8B C7B -175.3(2) . . . . ?
Ni1B N3B C8B C7B 20.8(2) . . . . ?
N1B C7B C8B N3B -30.1(3) . . . . ?
N1B C7B C8B C9B 153.2(2) . . . . ?
N3B C8B C9B C10B -0.9(4) . . . . ?
C7B C8B C9B C10B 175.6(2) . . . . ?
C8B C9B C10B C11B -0.2(4) . . . . ?
C9B C10B C11B C12B 0.8(4) . . . . ?
C8B N3B C12B C11B -0.6(3) . . . . ?
Ni1B N3B C12B C11B 160.91(19) . . . . ?
C10B C11B C12B N3B -0.4(4) . . . . ?
C1B N1B C13B C14B -153.10(19) . . . . ?
C7B N1B C13B C14B 82.1(2) . . . . ?
Ni1B N1B C13B C14B -38.2(2) . . . . ?
C18B N4B C14B C15B 1.4(3) . . . . ?
Ni1B N4B C14B C15B 174.56(18) . . . . ?
C18B N4B C14B C13B 179.8(2) . . . . ?
Ni1B N4B C14B C13B -7.0(2) . . . . ?
N1B C13B C14B N4B 31.8(3) . . . . ?
N1B C13B C14B C15B -149.9(2) . . . . ?
N4B C14B C15B C16B -2.1(4) . . . . ?
C13B C14B C15B C16B 179.6(2) . . . . ?
C14B C15B C16B C17B 1.2(4) . . . . ?
C15B C16B C17B C18B 0.3(4) . . . . ?
C14B N4B C18B C17B 0.2(3) . . . . ?
Ni1B N4B C18B C17B -171.98(18) . . . . ?
C16B C17B C18B N4B -1.1(4) . . . . ?
C13C N1C C1C C2C -153.24(19) . . . . ?
C7C N1C C1C C2C 81.1(2) . . . . ?
Ni1C N1C C1C C2C -38.5(2) . . . . ?
C6C N2C C2C C3C 0.6(3) . . . . ?
Ni1C N2C C2C C3C 172.39(18) . . . . ?
C6C N2C C2C C1C 178.3(2) . . . . ?
Ni1C N2C C2C C1C -9.9(2) . . . . ?
N1C C1C C2C N2C 34.2(3) . . . . ?
N1C C1C C2C C3C -148.1(2) . . . . ?
N2C C2C C3C C4C -1.4(4) . . . . ?
C1C C2C C3C C4C -179.0(2) . . . . ?
C2C C3C C4C C5C 1.2(4) . . . . ?
C3C C4C C5C C6C 0.0(4) . . . . ?
C2C N2C C6C C5C 0.6(4) . . . . ?
Ni1C N2C C6C C5C -169.97(19) . . . . ?
C4C C5C C6C N2C -0.9(4) . . . . ?
C13C N1C C7C C8C 132.4(2) . . . . ?
C1C N1C C7C C8C -100.1(2) . . . . ?
Ni1C N1C C7C C8C 16.2(2) . . . . ?
C12C N3C C8C C9C -0.8(3) . . . . ?
Ni1C N3C C8C C9C -171.56(18) . . . . ?
C12C N3C C8C C7C -178.9(2) . . . . ?
Ni1C N3C C8C C7C 10.3(3) . . . . ?
N1C C7C C8C N3C -18.1(3) . . . . ?
N1C C7C C8C C9C 163.8(2) . . . . ?
N3C C8C C9C C10C 1.9(4) . . . . ?
C7C C8C C9C C10C 180.0(2) . . . . ?
C8C C9C C10C C11C -1.6(4) . . . . ?
C9C C10C C11C C12C 0.2(4) . . . . ?
C8C N3C C12C C11C -0.6(3) . . . . ?
Ni1C N3C C12C C11C 168.99(19) . . . . ?
C10C C11C C12C N3C 1.0(4) . . . . ?
C1C N1C C13C C14C 155.94(18) . . . . ?
C7C N1C C13C C14C -77.1(2) . . . . ?
Ni1C N1C C13C C14C 41.88(19) . . . . ?
C18C N4C C14C C15C -1.1(3) . . . . ?
Ni1C N4C C14C C15C 177.82(17) . . . . ?
C18C N4C C14C C13C -179.47(19) . . . . ?
Ni1C N4C C14C C13C -0.6(2) . . . . ?
N1C C13C C14C N4C -28.8(3) . . . . ?
N1C C13C C14C C15C 152.8(2) . . . . ?
N4C C14C C15C C16C 0.2(3) . . . . ?
C13C C14C C15C C16C 178.5(2) . . . . ?
C14C C15C C16C C17C 0.9(4) . . . . ?
C15C C16C C17C C18C -1.1(4) . . . . ?
C14C N4C C18C C17C 0.8(3) . . . . ?
Ni1C N4C C18C C17C -177.92(17) . . . . ?
C16C C17C C18C N4C 0.3(4) . . . . ?
C13D N1D C1D C2D 158.62(17) . . . . ?
C7D N1D C1D C2D -75.0(2) . . . . ?
Ni1D N1D C1D C2D 44.06(18) . . . . ?
C6D N2D C2D C3D 0.6(3) . . . . ?
Ni1D N2D C2D C3D -176.27(16) . . . . ?
C6D N2D C2D C1D -176.53(19) . . . . ?
Ni1D N2D C2D C1D 6.6(2) . . . . ?
N1D C1D C2D N2D -35.7(2) . . . . ?
N1D C1D C2D C3D 147.2(2) . . . . ?
N2D C2D C3D C4D -1.3(3) . . . . ?
C1D C2D C3D C4D 175.6(2) . . . . ?
C2D C3D C4D C5D 1.1(4) . . . . ?
C3D C4D C5D C6D -0.3(4) . . . . ?
C2D N2D C6D C5D 0.3(3) . . . . ?
Ni1D N2D C6D C5D 176.65(18) . . . . ?
C4D C5D C6D N2D -0.4(4) . . . . ?
C13D N1D C7D C8D -104.4(2) . . . . ?
C1D N1D C7D C8D 128.07(19) . . . . ?
Ni1D N1D C7D C8D 13.5(2) . . . . ?
C12D N4D C8D C9D 0.4(3) . . . . ?
Ni1D N4D C8D C9D -173.91(17) . . . . ?
C12D N4D C8D C7D -175.4(2) . . . . ?
Ni1D N4D C8D C7D 10.3(2) . . . . ?
N1D C7D C8D N4D -16.1(3) . . . . ?
N1D C7D C8D C9D 167.96(19) . . . . ?
N4D C8D C9D C10D -0.3(4) . . . . ?
C7D C8D C9D C10D 175.4(2) . . . . ?
C8D C9D C10D C11D -0.2(4) . . . . ?
C9D C10D C11D C12D 0.6(4) . . . . ?
C8D N4D C12D C11D 0.0(3) . . . . ?
Ni1D N4D C12D C11D 173.63(18) . . . . ?
C10D C11D C12D N4D -0.5(4) . . . . ?
C7D N1D C13D C14D 84.6(2) . . . . ?
C1D N1D C13D C14D -149.70(18) . . . . ?
Ni1D N1D C13D C14D -36.3(2) . . . . ?
C18D N3D C14D C15D -2.8(3) . . . . ?
Ni1D N3D C14D C15D 175.42(19) . . . . ?
C18D N3D C14D C13D 173.2(2) . . . . ?
Ni1D N3D C14D C13D -8.6(2) . . . . ?
N1D C13D C14D N3D 31.6(3) . . . . ?
N1D C13D C14D C15D -152.5(2) . . . . ?
N3D C14D C15D C16D 3.0(4) . . . . ?
C13D C14D C15D C16D -172.7(2) . . . . ?
C14D C15D C16D C17D -0.7(4) . . . . ?
C15D C16D C17D C18D -1.6(4) . . . . ?
C14D N3D C18D C17D 0.3(3) . . . . ?
Ni1D N3D C18D C17D -177.58(18) . . . . ?
C16D C17D C18D N3D 1.8(4) . . . . ?

_refine_diff_density_max         0.359
_refine_diff_density_min         -0.628
_refine_diff_density_rms         0.058


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, Et2O'
####################################################################### 
# 
# 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_JRW3201_0m
_database_code_depnum_ccdc_archive 'CCDC 2041411'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2020-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H36 Br N8 Ni, F6 P'
_chemical_formula_sum            'C38 H36 Br F6 N8 Ni P'
_chemical_formula_weight         888.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.6496(7)
_cell_length_b                   25.0037(14)
_cell_length_c                   11.8291(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.5872(19)
_cell_angle_gamma                90
_cell_volume                     3754.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9813
_cell_measurement_theta_min      2.2890
_cell_measurement_theta_max      33.1665

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.550
_exptl_crystal_size_mid          0.530
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    1.695
_shelx_estimated_absorpt_T_min   0.456
_shelx_estimated_absorpt_T_max   0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5594
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            95763
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.287
_diffrn_reflns_theta_max         33.209
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14330
_reflns_number_gt                12201
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex3 v2018.7-2 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1030 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0559P)²+3.0201P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         14330
_refine_ls_number_parameters     510
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.1053
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.49061(12) 0.37394(6) 0.22433(15) 0.0183(3) Uani 1 1 d . . . . .
H1A H 0.457840 0.367262 0.285047 0.022 Uiso 1 1 calc R U . . .
H1AB H 0.439969 0.363256 0.143315 0.022 Uiso 1 1 calc R U . . .
C2 C 0.51774(12) 0.43221(6) 0.22391(15) 0.0186(3) Uani 1 1 d . . . . .
C3 C 0.47718(14) 0.47021(7) 0.27868(18) 0.0254(3) Uani 1 1 d . . . . .
H3 H 0.430045 0.460416 0.317514 0.030 Uiso 1 1 calc R U . . .
C4 C 0.50686(16) 0.52352(7) 0.2759(2) 0.0297(4) Uani 1 1 d . . . . .
H4 H 0.478968 0.550719 0.311493 0.036 Uiso 1 1 calc R U . . .
C5 C 0.57675(16) 0.53615(7) 0.2212(2) 0.0287(4) Uani 1 1 d . . . . .
H5 H 0.598564 0.572126 0.219583 0.034 Uiso 1 1 calc R U . . .
C6 C 0.61583(14) 0.49522(6) 0.16753(16) 0.0217(3) Uani 1 1 d . . . . .
C7 C 0.74686(14) 0.55089(6) 0.11946(17) 0.0234(3) Uani 1 1 d . . . . .
C8 C 0.80140(16) 0.57582(8) 0.23020(19) 0.0299(4) Uani 1 1 d . . . . .
H8 H 0.792555 0.563945 0.302143 0.036 Uiso 1 1 calc R U . . .
C9 C 0.86903(17) 0.61827(9) 0.2349(2) 0.0365(4) Uani 1 1 d . . . . .
H9 H 0.904918 0.635845 0.310053 0.044 Uiso 1 1 calc R U . . .
C10 C 0.88440(17) 0.63509(9) 0.1308(3) 0.0400(5) Uani 1 1 d . . . . .
H10 H 0.931054 0.663833 0.134695 0.048 Uiso 1 1 calc R U . . .
C11 C 0.83125(18) 0.60968(9) 0.0212(2) 0.0368(5) Uani 1 1 d . . . . .
H11 H 0.842155 0.620801 -0.050101 0.044 Uiso 1 1 calc R U . . .
C12 C 0.76202(15) 0.56797(8) 0.01486(18) 0.0280(3) Uani 1 1 d . . . . .
H12 H 0.724997 0.551090 -0.060838 0.034 Uiso 1 1 calc R U . . .
C13 C 0.65912(12) 0.35186(6) 0.38429(14) 0.0184(3) Uani 1 1 d . . . . .
H13A H 0.684575 0.316812 0.422863 0.022 Uiso 1 1 calc R U . . .
H13B H 0.616823 0.368269 0.427493 0.022 Uiso 1 1 calc R U . . .
C14 C 0.75301(12) 0.38702(6) 0.40134(13) 0.0158(2) Uani 1 1 d . . . . .
C15 C 0.80400(14) 0.40951(7) 0.51444(14) 0.0210(3) Uani 1 1 d . . . . .
H15 H 0.774818 0.407054 0.575818 0.025 Uiso 1 1 calc R U . . .
C16 C 0.89948(14) 0.43595(7) 0.53670(15) 0.0233(3) Uani 1 1 d . . . . .
H16 H 0.936236 0.451937 0.613566 0.028 Uiso 1 1 calc R U . . .
C17 C 0.93948(13) 0.43852(7) 0.44588(14) 0.0204(3) Uani 1 1 d . . . . .
H17 H 1.005689 0.455052 0.460497 0.025 Uiso 1 1 calc R U . . .
C18 C 0.88167(11) 0.41649(6) 0.33090(13) 0.0156(2) Uani 1 1 d . . . . .
C19 C 1.01067(12) 0.44639(6) 0.24243(14) 0.0176(2) Uani 1 1 d . . . . .
C20 C 1.10977(13) 0.43030(7) 0.32230(17) 0.0234(3) Uani 1 1 d . . . . .
H20 H 1.116235 0.400864 0.375359 0.028 Uiso 1 1 calc R U . . .
C21 C 1.19951(13) 0.45766(8) 0.32394(18) 0.0267(3) Uani 1 1 d . . . . .
H21 H 1.266962 0.447457 0.379913 0.032 Uiso 1 1 calc R U . . .
C22 C 1.19050(14) 0.49972(7) 0.24406(17) 0.0245(3) Uani 1 1 d . . . . .
H22 H 1.251754 0.517993 0.244808 0.029 Uiso 1 1 calc R U . . .
C23 C 1.09214(14) 0.51500(7) 0.16331(15) 0.0227(3) Uani 1 1 d . . . . .
H23 H 1.086064 0.543581 0.108230 0.027 Uiso 1 1 calc R U . . .
C24 C 1.00213(13) 0.48861(7) 0.16260(14) 0.0204(3) Uani 1 1 d . . . . .
H24 H 0.934740 0.499418 0.107544 0.025 Uiso 1 1 calc R U . . .
C25 C 0.56859(12) 0.28477(6) 0.23227(14) 0.0175(2) Uani 1 1 d . . . . .
H25A H 0.507308 0.279525 0.155678 0.021 Uiso 1 1 calc R U . . .
H25B H 0.551812 0.268556 0.299343 0.021 Uiso 1 1 calc R U . . .
C26 C 0.66412(12) 0.25797(6) 0.22307(13) 0.0160(2) Uani 1 1 d . . . . .
C27 C 0.69131(13) 0.20686(6) 0.26754(15) 0.0202(3) Uani 1 1 d . . . . .
H27 H 0.652409 0.188648 0.307819 0.024 Uiso 1 1 calc R U . . .
C28 C 0.77763(14) 0.18259(6) 0.25171(16) 0.0224(3) Uani 1 1 d . . . . .
H28 H 0.798086 0.147360 0.280928 0.027 Uiso 1 1 calc R U . . .
C29 C 0.83266(14) 0.21000(6) 0.19370(15) 0.0209(3) Uani 1 1 d . . . . .
H29 H 0.890562 0.193680 0.180872 0.025 Uiso 1 1 calc R U . . .
C30 C 0.80211(12) 0.26285(6) 0.15323(13) 0.0165(2) Uani 1 1 d . . . . .
C31 C 0.94367(12) 0.27047(6) 0.07316(15) 0.0186(3) Uani 1 1 d . . . . .
C32 C 0.92516(13) 0.23263(7) -0.01850(16) 0.0222(3) Uani 1 1 d . . . . .
H32 H 0.855295 0.220894 -0.062819 0.027 Uiso 1 1 calc R U . . .
C33 C 1.00811(16) 0.21200(8) -0.04542(19) 0.0294(4) Uani 1 1 d . . . . .
H33 H 0.995164 0.185986 -0.107765 0.035 Uiso 1 1 calc R U . . .
C34 C 1.10993(16) 0.22926(8) 0.0184(2) 0.0343(4) Uani 1 1 d . . . . .
H34 H 1.166788 0.215268 -0.000481 0.041 Uiso 1 1 calc R U . . .
C35 C 1.12889(15) 0.26683(9) 0.1097(2) 0.0350(4) Uani 1 1 d . . . . .
H35 H 1.198958 0.278412 0.153536 0.042 Uiso 1 1 calc R U . . .
C36 C 1.04625(15) 0.28789(8) 0.13808(17) 0.0275(3) Uani 1 1 d . . . . .
H36 H 1.059531 0.313757 0.200783 0.033 Uiso 1 1 calc R U . . .
C37 C 0.45658(12) 0.32628(6) -0.08042(14) 0.0186(3) Uani 1 1 d . . . . .
C38 C 0.36113(13) 0.30356(7) -0.16894(16) 0.0242(3) Uani 1 1 d . . . . .
H38A H 0.334284 0.327251 -0.239713 0.036 Uiso 1 1 calc R U . . .
H38B H 0.307848 0.299712 -0.132152 0.036 Uiso 1 1 calc R U . . .
H38C H 0.376897 0.268381 -0.194643 0.036 Uiso 1 1 calc R U . . .
N1 N 0.58925(10) 0.34258(5) 0.25526(12) 0.0151(2) Uani 1 1 d . . . . .
N2 N 0.58697(11) 0.44351(5) 0.16881(12) 0.0179(2) Uani 1 1 d . . . . .
N3 N 0.68284(15) 0.50548(6) 0.10876(17) 0.0309(3) Uani 1 1 d D . . . .
H3N H 0.6856(19) 0.4826(8) 0.0564(19) 0.024(6) Uiso 1 1 d D . . . .
N4 N 0.78788(10) 0.39148(5) 0.30800(11) 0.0147(2) Uani 1 1 d . . . . .
N5 N 0.91755(11) 0.41897(6) 0.23744(13) 0.0217(3) Uani 1 1 d D . . . .
H5N H 0.8695(18) 0.4123(11) 0.1661(17) 0.031(6) Uiso 1 1 d D . . . .
N6 N 0.71840(10) 0.28670(5) 0.16760(12) 0.0155(2) Uani 1 1 d . . . . .
N7 N 0.85840(13) 0.29211(6) 0.10106(15) 0.0246(3) Uani 1 1 d D . . . .
H7N H 0.834(2) 0.3215(8) 0.066(2) 0.037(7) Uiso 1 1 d D . . . .
N8 N 0.53029(11) 0.34403(6) -0.00804(13) 0.0211(2) Uani 1 1 d . . . . .
F1 F 0.43623(11) 0.39051(5) 0.48269(12) 0.0328(2) Uani 1 1 d . . . . .
F2 F 0.31833(10) 0.32802(5) 0.37503(11) 0.0342(3) Uani 1 1 d . . . . .
F3 F 0.48661(10) 0.30386(5) 0.48493(12) 0.0324(2) Uani 1 1 d . . . . .
F4 F 0.47215(9) 0.34104(5) 0.65391(10) 0.0311(2) Uani 1 1 d . . . . .
F5 F 0.30362(9) 0.36457(5) 0.54443(11) 0.0302(2) Uani 1 1 d . . . . .
F6 F 0.35565(9) 0.27798(4) 0.54683(11) 0.0290(2) Uani 1 1 d . . . . .
P3 P 0.39519(3) 0.33454(2) 0.51446(4) 0.02039(8) Uani 1 1 d . . . . .
Ni1 Ni 0.66382(2) 0.36896(2) 0.14140(2) 0.01342(5) Uani 1 1 d . . . . .
Br1 Br 0.72852(2) 0.40195(2) -0.02705(2) 0.01989(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
C1 N1 1.483(2) . ?
C1 C2 1.504(2) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 N2 1.360(2) . ?
C2 C3 1.376(2) . ?
C3 C4 1.397(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.409(2) . ?
C5 H5 0.9500 . ?
C6 N2 1.353(2) . ?
C6 N3 1.361(2) . ?
C7 C8 1.393(3) . ?
C7 C12 1.394(3) . ?
C7 N3 1.410(2) . ?
C8 C9 1.394(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.389(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.385(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N1 1.491(2) . ?
C13 C14 1.505(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N4 1.3582(18) . ?
C14 C15 1.380(2) . ?
C15 C16 1.397(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.374(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.409(2) . ?
C17 H17 0.9500 . ?
C18 N4 1.3595(18) . ?
C18 N5 1.3653(19) . ?
C19 C24 1.392(2) . ?
C19 C20 1.394(2) . ?
C19 N5 1.4261(19) . ?
C20 C21 1.397(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(2) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 N1 1.4787(19) . ?
C25 C26 1.505(2) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N6 1.3614(18) . ?
C26 C27 1.380(2) . ?
C27 C28 1.398(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.373(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.415(2) . ?
C29 H29 0.9500 . ?
C30 N6 1.3539(19) . ?
C30 N7 1.362(2) . ?
C31 C32 1.390(2) . ?
C31 C36 1.396(2) . ?
C31 N7 1.428(2) . ?
C32 C33 1.384(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.393(3) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 N8 1.144(2) . ?
C37 C38 1.454(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N1 Ni1 2.0722(12) . ?
N2 Ni1 2.2203(13) . ?
N3 H3N 0.854(16) . ?
N4 Ni1 2.1478(13) . ?
N5 H5N 0.874(17) . ?
N6 Ni1 2.1707(13) . ?
N7 H7N 0.851(17) . ?
N8 Ni1 2.1129(14) . ?
F1 P3 1.6026(12) . ?
F2 P3 1.6044(12) . ?
F3 P3 1.6088(12) . ?
F4 P3 1.6050(12) . ?
F5 P3 1.6055(12) . ?
F6 P3 1.6093(12) . ?
Ni1 Br1 2.5934(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
N1 C1 C2 108.10(12) . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1AB 110.1 . . ?
C2 C1 H1AB 110.1 . . ?
H1A C1 H1AB 108.4 . . ?
N2 C2 C3 123.57(15) . . ?
N2 C2 C1 114.71(13) . . ?
C3 C2 C1 121.69(14) . . ?
C2 C3 C4 118.52(16) . . ?
C2 C3 H3 120.7 . . ?
C4 C3 H3 120.7 . . ?
C5 C4 C3 119.25(16) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C4 C5 C6 119.32(16) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N2 C6 N3 116.03(14) . . ?
N2 C6 C5 121.93(15) . . ?
N3 C6 C5 122.02(15) . . ?
C8 C7 C12 119.66(17) . . ?
C8 C7 N3 122.94(17) . . ?
C12 C7 N3 117.16(17) . . ?
C7 C8 C9 119.67(19) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 120.6(2) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 119.56(19) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.4(2) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C11 C12 C7 120.1(2) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
N1 C13 C14 114.87(12) . . ?
N1 C13 H13A 108.6 . . ?
C14 C13 H13A 108.5 . . ?
N1 C13 H13B 108.6 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
N4 C14 C15 123.50(14) . . ?
N4 C14 C13 118.34(13) . . ?
C15 C14 C13 117.95(13) . . ?
C14 C15 C16 118.57(14) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
C17 C16 C15 119.08(14) . . ?
C17 C16 H16 120.5 . . ?
C15 C16 H16 120.5 . . ?
C16 C17 C18 119.60(14) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
N4 C18 N5 116.85(13) . . ?
N4 C18 C17 121.59(13) . . ?
N5 C18 C17 121.56(13) . . ?
C24 C19 C20 119.78(14) . . ?
C24 C19 N5 119.04(14) . . ?
C20 C19 N5 121.13(15) . . ?
C19 C20 C21 119.69(16) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 120.25(16) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 119.93(15) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.20(15) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 120.13(15) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
N1 C25 C26 109.69(12) . . ?
N1 C25 H25A 109.7 . . ?
C26 C25 H25A 109.7 . . ?
N1 C25 H25B 109.7 . . ?
C26 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
N6 C26 C27 123.69(14) . . ?
N6 C26 C25 116.07(13) . . ?
C27 C26 C25 120.23(13) . . ?
C26 C27 C28 118.21(14) . . ?
C26 C27 H27 120.9 . . ?
C28 C27 H27 120.9 . . ?
C29 C28 C27 119.58(14) . . ?
C29 C28 H28 120.2 . . ?
C27 C28 H28 120.2 . . ?
C28 C29 C30 119.21(15) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
N6 C30 N7 117.58(13) . . ?
N6 C30 C29 121.74(14) . . ?
N7 C30 C29 120.65(14) . . ?
C32 C31 C36 119.93(15) . . ?
C32 C31 N7 120.56(15) . . ?
C36 C31 N7 119.51(16) . . ?
C33 C32 C31 120.25(17) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C32 C33 C34 120.04(19) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.00(17) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C35 C36 120.64(18) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C35 C36 C31 119.13(18) . . ?
C35 C36 H36 120.4 . . ?
C31 C36 H36 120.4 . . ?
N8 C37 C38 177.84(17) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C25 N1 C1 112.15(11) . . ?
C25 N1 C13 110.32(12) . . ?
C1 N1 C13 110.56(12) . . ?
C25 N1 Ni1 107.31(9) . . ?
C1 N1 Ni1 106.85(9) . . ?
C13 N1 Ni1 109.50(9) . . ?
C6 N2 C2 117.39(14) . . ?
C6 N2 Ni1 130.18(11) . . ?
C2 N2 Ni1 110.15(10) . . ?
C6 N3 C7 128.07(15) . . ?
C6 N3 H3N 117.5(17) . . ?
C7 N3 H3N 114.4(17) . . ?
C14 N4 C18 117.50(12) . . ?
C14 N4 Ni1 109.31(9) . . ?
C18 N4 Ni1 132.08(10) . . ?
C18 N5 C19 124.62(13) . . ?
C18 N5 H5N 114.1(18) . . ?
C19 N5 H5N 118.2(18) . . ?
C30 N6 C26 117.53(13) . . ?
C30 N6 Ni1 131.35(10) . . ?
C26 N6 Ni1 110.47(9) . . ?
C30 N7 C31 123.00(13) . . ?
C30 N7 H7N 119.7(19) . . ?
C31 N7 H7N 115.2(19) . . ?
C37 N8 Ni1 172.35(13) . . ?
F1 P3 F2 90.03(7) . . ?
F1 P3 F4 89.97(7) . . ?
F2 P3 F4 179.96(10) . . ?
F1 P3 F5 90.63(7) . . ?
F2 P3 F5 90.39(7) . . ?
F4 P3 F5 89.65(7) . . ?
F1 P3 F3 89.97(7) . . ?
F2 P3 F3 89.68(7) . . ?
F4 P3 F3 90.28(7) . . ?
F5 P3 F3 179.40(7) . . ?
F1 P3 F6 179.18(7) . . ?
F2 P3 F6 90.32(7) . . ?
F4 P3 F6 89.68(7) . . ?
F5 P3 F6 90.11(6) . . ?
F3 P3 F6 89.29(6) . . ?
N1 Ni1 N8 88.35(5) . . ?
N1 Ni1 N4 84.09(5) . . ?
N8 Ni1 N4 172.40(5) . . ?
N1 Ni1 N6 80.24(5) . . ?
N8 Ni1 N6 89.14(5) . . ?
N4 Ni1 N6 90.23(5) . . ?
N1 Ni1 N2 78.51(5) . . ?
N8 Ni1 N2 93.52(5) . . ?
N4 Ni1 N2 84.33(5) . . ?
N6 Ni1 N2 158.49(5) . . ?
N1 Ni1 Br1 171.19(4) . . ?
N8 Ni1 Br1 83.33(4) . . ?
N4 Ni1 Br1 104.19(3) . . ?
N6 Ni1 Br1 102.42(3) . . ?
N2 Ni1 Br1 99.09(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
N1 C1 C2 N2 43.19(18) . . . . ?
N1 C1 C2 C3 -135.00(16) . . . . ?
N2 C2 C3 C4 1.2(3) . . . . ?
C1 C2 C3 C4 179.26(17) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C3 C4 C5 C6 0.9(3) . . . . ?
C4 C5 C6 N2 -0.4(3) . . . . ?
C4 C5 C6 N3 178.0(2) . . . . ?
C12 C7 C8 C9 1.3(3) . . . . ?
N3 C7 C8 C9 175.50(18) . . . . ?
C7 C8 C9 C10 -1.5(3) . . . . ?
C8 C9 C10 C11 0.6(3) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C10 C11 C12 C7 -1.0(3) . . . . ?
C8 C7 C12 C11 0.0(3) . . . . ?
N3 C7 C12 C11 -174.58(19) . . . . ?
N1 C13 C14 N4 -22.9(2) . . . . ?
N1 C13 C14 C15 162.24(14) . . . . ?
N4 C14 C15 C16 -3.4(3) . . . . ?
C13 C14 C15 C16 171.14(16) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C15 C16 C17 C18 2.6(3) . . . . ?
C16 C17 C18 N4 -1.6(2) . . . . ?
C16 C17 C18 N5 178.85(17) . . . . ?
C24 C19 C20 C21 1.8(3) . . . . ?
N5 C19 C20 C21 179.29(16) . . . . ?
C19 C20 C21 C22 -1.8(3) . . . . ?
C20 C21 C22 C23 0.7(3) . . . . ?
C21 C22 C23 C24 0.5(3) . . . . ?
C22 C23 C24 C19 -0.6(3) . . . . ?
C20 C19 C24 C23 -0.6(2) . . . . ?
N5 C19 C24 C23 -178.16(15) . . . . ?
N1 C25 C26 N6 -36.93(18) . . . . ?
N1 C25 C26 C27 144.14(14) . . . . ?
N6 C26 C27 C28 -1.9(2) . . . . ?
C25 C26 C27 C28 176.95(15) . . . . ?
C26 C27 C28 C29 0.3(3) . . . . ?
C27 C28 C29 C30 1.3(3) . . . . ?
C28 C29 C30 N6 -1.6(2) . . . . ?
C28 C29 C30 N7 176.56(17) . . . . ?
C36 C31 C32 C33 0.2(3) . . . . ?
N7 C31 C32 C33 179.70(16) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C32 C33 C34 C35 0.4(3) . . . . ?
C33 C34 C35 C36 -0.3(3) . . . . ?
C34 C35 C36 C31 0.1(3) . . . . ?
C32 C31 C36 C35 -0.1(3) . . . . ?
N7 C31 C36 C35 -179.56(17) . . . . ?
C26 C25 N1 C1 160.62(12) . . . . ?
C26 C25 N1 C13 -75.66(15) . . . . ?
C26 C25 N1 Ni1 43.57(13) . . . . ?
C2 C1 N1 C25 -167.63(12) . . . . ?
C2 C1 N1 C13 68.78(15) . . . . ?
C2 C1 N1 Ni1 -50.30(13) . . . . ?
C14 C13 N1 C25 129.83(14) . . . . ?
C14 C13 N1 C1 -105.53(14) . . . . ?
C14 C13 N1 Ni1 11.94(16) . . . . ?
N3 C6 N2 C2 -178.21(16) . . . . ?
C5 C6 N2 C2 0.3(3) . . . . ?
N3 C6 N2 Ni1 20.8(2) . . . . ?
C5 C6 N2 Ni1 -160.72(14) . . . . ?
C3 C2 N2 C6 -0.7(2) . . . . ?
C1 C2 N2 C6 -178.85(14) . . . . ?
C3 C2 N2 Ni1 163.92(14) . . . . ?
C1 C2 N2 Ni1 -14.22(16) . . . . ?
N2 C6 N3 C7 -161.61(19) . . . . ?
C5 C6 N3 C7 19.9(3) . . . . ?
C8 C7 N3 C6 40.3(3) . . . . ?
C12 C7 N3 C6 -145.3(2) . . . . ?
C15 C14 N4 C18 4.5(2) . . . . ?
C13 C14 N4 C18 -170.09(14) . . . . ?
C15 C14 N4 Ni1 -164.92(13) . . . . ?
C13 C14 N4 Ni1 20.51(16) . . . . ?
N5 C18 N4 C14 177.70(14) . . . . ?
C17 C18 N4 C14 -1.9(2) . . . . ?
N5 C18 N4 Ni1 -15.8(2) . . . . ?
C17 C18 N4 Ni1 164.56(12) . . . . ?
N4 C18 N5 C19 175.94(15) . . . . ?
C17 C18 N5 C19 -4.4(3) . . . . ?
C24 C19 N5 C18 -118.41(18) . . . . ?
C20 C19 N5 C18 64.1(2) . . . . ?
N7 C30 N6 C26 -178.07(14) . . . . ?
C29 C30 N6 C26 0.2(2) . . . . ?
N7 C30 N6 Ni1 -8.3(2) . . . . ?
C29 C30 N6 Ni1 169.92(12) . . . . ?
C27 C26 N6 C30 1.6(2) . . . . ?
C25 C26 N6 C30 -177.25(13) . . . . ?
C27 C26 N6 Ni1 -170.18(13) . . . . ?
C25 C26 N6 Ni1 10.94(16) . . . . ?
N6 C30 N7 C31 -175.51(15) . . . . ?
C29 C30 N7 C31 6.2(3) . . . . ?
C32 C31 N7 C30 68.9(2) . . . . ?
C36 C31 N7 C30 -111.6(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N3 H3N Br1 0.854(16) 2.411(17) 3.2261(16) 160(2) . yes
N5 H5N Br1 0.874(17) 2.399(17) 3.2691(14) 174(2) . yes
N7 H7N Br1 0.851(17) 2.480(18) 3.3174(15) 168(3) . yes

_refine_diff_density_max         0.929
_refine_diff_density_min         -1.535
_refine_diff_density_rms         0.090


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3CN, Et2O'
####################################################################### 
# 
# 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_JRW3200b_0m_1
_database_code_depnum_ccdc_archive 'CCDC 2041412'
loop_
_audit_author_name
_audit_author_address
'Matthias Zeller'
;Purdue University
United States of America
;
_audit_update_record             
;
2020-10-29 deposited with the CCDC.	2020-12-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H36 Cl N8 Ni, F6 P'
_chemical_formula_sum            'C38 H36 Cl F6 N8 Ni P'
_chemical_formula_weight         843.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.6446(7)
_cell_length_b                   24.7833(11)
_cell_length_c                   11.7844(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.3721(17)
_cell_angle_gamma                90
_cell_volume                     3711.0(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9575
_cell_measurement_theta_min      2.2958
_cell_measurement_theta_max      33.1968

_exptl_crystal_description       plate
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.710
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6606
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.
(2015). J. Appl. Cryst. 48, 3-10.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_measurement_device_type  'Bruker AXS D8 Quest CMOS diffractometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            145276
_diffrn_reflns_av_unetI/netI     0.0208
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.296
_diffrn_reflns_theta_max         33.201
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             14199
_reflns_number_gt                11695
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Apex3 v2018.7-2 (Bruker, 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  
;  
SHELXL-2018/3 (Sheldrick, 2015, 2018), 
SHELXLE Rev1030 (Hübschle et al., 2011)
;
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²+1.8337P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14199
_refine_ls_number_parameters     509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0443
_refine_ls_R_factor_gt           0.0320
_refine_ls_wR_factor_ref         0.0853
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.07105(9) 0.28288(4) 0.73486(10) 0.01733(18) Uani 1 1 d . . . . .
H1A H 0.010184 0.277067 0.658177 0.021 Uiso 1 1 calc R U . . .
H1AB H 0.054067 0.266969 0.802541 0.021 Uiso 1 1 calc R U . . .
C2 C 0.16693(9) 0.25587(4) 0.72686(10) 0.01647(18) Uani 1 1 d . . . . .
C3 C 0.19512(9) 0.20465(5) 0.77303(11) 0.0198(2) Uani 1 1 d . . . . .
H3 H 0.156575 0.186340 0.814129 0.024 Uiso 1 1 calc R U . . .
C4 C 0.28171(10) 0.18051(5) 0.75772(11) 0.0219(2) Uani 1 1 d . . . . .
H4 H 0.302832 0.145191 0.788179 0.026 Uiso 1 1 calc R U . . .
C5 C 0.33647(10) 0.20793(5) 0.69841(11) 0.0203(2) Uani 1 1 d . . . . .
H5 H 0.394848 0.191557 0.686279 0.024 Uiso 1 1 calc R U . . .
C6 C 0.30485(9) 0.26080(4) 0.65570(10) 0.01676(18) Uani 1 1 d . . . . .
C7 C 0.44528(9) 0.26868(5) 0.57352(11) 0.01868(19) Uani 1 1 d . . . . .
C8 C 0.54730(11) 0.28595(6) 0.63858(12) 0.0271(2) Uani 1 1 d . . . . .
H8 H 0.560365 0.311813 0.701904 0.033 Uiso 1 1 calc R U . . .
C9 C 0.63031(11) 0.26496(6) 0.61005(15) 0.0347(3) Uani 1 1 d . . . . .
H9 H 0.700165 0.276676 0.654273 0.042 Uiso 1 1 calc R U . . .
C10 C 0.61216(11) 0.22742(6) 0.51848(16) 0.0342(3) Uani 1 1 d . . . . .
H10 H 0.669219 0.213386 0.499635 0.041 Uiso 1 1 calc R U . . .
C11 C 0.51024(12) 0.21019(6) 0.45384(14) 0.0291(3) Uani 1 1 d . . . . .
H11 H 0.497455 0.184305 0.390609 0.035 Uiso 1 1 calc R U . . .
C12 C 0.42711(10) 0.23068(5) 0.48140(11) 0.0221(2) Uani 1 1 d . . . . .
H12 H 0.357423 0.218707 0.437173 0.027 Uiso 1 1 calc R U . . .
C13 C 0.15993(9) 0.35174(5) 0.88485(10) 0.01861(19) Uani 1 1 d . . . . .
H13A H 0.185017 0.316663 0.925153 0.022 Uiso 1 1 calc R U . . .
H13B H 0.117172 0.368934 0.927015 0.022 Uiso 1 1 calc R U . . .
C14 C 0.25407(9) 0.38694(4) 0.90121(10) 0.01577(18) Uani 1 1 d . . . . .
C15 C 0.30493(10) 0.40962(5) 1.01452(10) 0.0215(2) Uani 1 1 d . . . . .
H15 H 0.275680 0.407335 1.076208 0.026 Uiso 1 1 calc R U . . .
C16 C 0.40028(10) 0.43596(5) 1.03614(11) 0.0234(2) Uani 1 1 d . . . . .
H16 H 0.437115 0.452043 1.113143 0.028 Uiso 1 1 calc R U . . .
C17 C 0.44048(9) 0.43844(5) 0.94508(10) 0.0206(2) Uani 1 1 d . . . . .
H17 H 0.506777 0.454970 0.959646 0.025 Uiso 1 1 calc R U . . .
C18 C 0.38269(8) 0.41630(4) 0.82985(10) 0.01635(18) Uani 1 1 d . . . . .
C19 C 0.51142(9) 0.44665(5) 0.74048(10) 0.01794(19) Uani 1 1 d . . . . .
C20 C 0.50246(9) 0.48952(5) 0.66094(10) 0.0204(2) Uani 1 1 d . . . . .
H20 H 0.435075 0.500290 0.605935 0.024 Uiso 1 1 calc R U . . .
C21 C 0.59224(10) 0.51664(5) 0.66192(11) 0.0228(2) Uani 1 1 d . . . . .
H21 H 0.586018 0.545552 0.606791 0.027 Uiso 1 1 calc R U . . .
C22 C 0.69073(10) 0.50149(5) 0.74328(12) 0.0244(2) Uani 1 1 d . . . . .
H22 H 0.751780 0.520409 0.744884 0.029 Uiso 1 1 calc R U . . .
C23 C 0.69975(10) 0.45863(6) 0.82228(13) 0.0264(2) Uani 1 1 d . . . . .
H23 H 0.767135 0.448294 0.878044 0.032 Uiso 1 1 calc R U . . .
C24 C 0.61057(10) 0.43071(5) 0.82024(12) 0.0231(2) Uani 1 1 d . . . . .
H24 H 0.617284 0.400859 0.873108 0.028 Uiso 1 1 calc R U . . .
C25 C -0.00810(9) 0.37264(4) 0.72381(11) 0.01847(19) Uani 1 1 d . . . . .
H25A H -0.040493 0.366619 0.785491 0.022 Uiso 1 1 calc R U . . .
H25B H -0.058625 0.360908 0.643490 0.022 Uiso 1 1 calc R U . . .
C26 C 0.01792(9) 0.43141(5) 0.71966(11) 0.01848(19) Uani 1 1 d . . . . .
C27 C -0.02418(10) 0.47037(5) 0.77197(13) 0.0248(2) Uani 1 1 d . . . . .
H27 H -0.071187 0.460888 0.811573 0.030 Uiso 1 1 calc R U . . .
C28 C 0.00400(11) 0.52415(5) 0.76530(14) 0.0292(3) Uani 1 1 d . . . . .
H28 H -0.024671 0.552025 0.799095 0.035 Uiso 1 1 calc R U . . .
C29 C 0.07369(12) 0.53621(5) 0.70925(14) 0.0280(3) Uani 1 1 d . . . . .
H29 H 0.094002 0.572526 0.704174 0.034 Uiso 1 1 calc R U . . .
C30 C 0.11469(10) 0.49416(5) 0.65938(11) 0.0210(2) Uani 1 1 d . . . . .
C31 C 0.24651(10) 0.54988(5) 0.61212(12) 0.0220(2) Uani 1 1 d . . . . .
C32 C 0.26268(11) 0.56766(5) 0.50786(12) 0.0261(2) Uani 1 1 d . . . . .
H32 H 0.226141 0.550911 0.431568 0.031 Uiso 1 1 calc R U . . .
C33 C 0.33181(12) 0.60966(6) 0.51523(15) 0.0344(3) Uani 1 1 d . . . . .
H33 H 0.343765 0.621001 0.444357 0.041 Uiso 1 1 calc R U . . .
C34 C 0.38349(12) 0.63513(6) 0.62545(17) 0.0364(3) Uani 1 1 d . . . . .
H34 H 0.429834 0.664349 0.629998 0.044 Uiso 1 1 calc R U . . .
C35 C 0.36737(12) 0.61784(6) 0.72935(15) 0.0345(3) Uani 1 1 d . . . . .
H35 H 0.402667 0.635374 0.804983 0.041 Uiso 1 1 calc R U . . .
C36 C 0.29964(11) 0.57486(5) 0.72332(13) 0.0285(3) Uani 1 1 d . . . . .
H36 H 0.289848 0.562700 0.794905 0.034 Uiso 1 1 calc R U . . .
C37 C -0.04124(9) 0.32439(5) 0.41987(10) 0.01882(19) Uani 1 1 d . . . . .
C38 C -0.13842(10) 0.30253(5) 0.33206(11) 0.0244(2) Uani 1 1 d . . . . .
H38A H -0.164879 0.326709 0.261594 0.037 Uiso 1 1 calc R U . . .
H38B H -0.191057 0.299339 0.370265 0.037 Uiso 1 1 calc R U . . .
H38C H -0.124708 0.266840 0.305241 0.037 Uiso 1 1 calc R U . . .
N1 N 0.09104(7) 0.34140(4) 0.75596(8) 0.01540(16) Uani 1 1 d . . . . .
N2 N 0.22081(7) 0.28461(4) 0.66994(8) 0.01534(16) Uani 1 1 d . . . . .
N3 N 0.35985(9) 0.29027(4) 0.60158(11) 0.0241(2) Uani 1 1 d . . . . .
H3N H 0.3315(16) 0.3190(9) 0.5673(19) 0.042(5) Uiso 1 1 d . . . . .
N4 N 0.28912(7) 0.39102(4) 0.80754(8) 0.01508(15) Uani 1 1 d . . . . .
N5 N 0.41879(8) 0.41875(5) 0.73593(9) 0.02131(19) Uani 1 1 d . . . . .
H5N H 0.3721(14) 0.4129(7) 0.6663(16) 0.024(4) Uiso 1 1 d . . . . .
N6 N 0.08727(8) 0.44212(4) 0.66445(9) 0.01763(17) Uani 1 1 d . . . . .
N7 N 0.18268(11) 0.50397(4) 0.60077(12) 0.0285(2) Uani 1 1 d . . . . .
H7N H 0.1889(15) 0.4795(8) 0.5546(18) 0.036(5) Uiso 1 1 d . . . . .
N8 N 0.03336(8) 0.34161(4) 0.49126(9) 0.02051(18) Uani 1 1 d . . . . .
F1 F 0.19367(7) 0.63352(3) 0.95224(8) 0.03003(17) Uani 1 1 d . . . . .
F2 F 0.14322(6) 0.72105(3) 0.95126(8) 0.02762(16) Uani 1 1 d . . . . .
F3 F 0.18040(7) 0.67019(4) 1.12259(8) 0.03442(19) Uani 1 1 d . . . . .
F4 F 0.01223(7) 0.69513(4) 1.01432(8) 0.03137(17) Uani 1 1 d . . . . .
F5 F 0.06138(7) 0.60756(3) 1.01515(8) 0.03212(18) Uani 1 1 d . . . . .
F6 F 0.02575(6) 0.65795(4) 0.84393(7) 0.02993(17) Uani 1 1 d . . . . .
P3 P 0.10286(2) 0.66397(2) 0.98321(3) 0.02034(6) Uani 1 1 d . . . . .
Cl1 Cl 0.23326(2) 0.39797(2) 0.48783(2) 0.01780(5) Uani 1 1 d . . . . .
Ni1 Ni 0.16599(2) 0.36737(2) 0.64100(2) 0.01360(3) 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
C1 N1 1.4801(14) . ?
C1 C2 1.5027(15) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
C2 N2 1.3628(14) . ?
C2 C3 1.3795(15) . ?
C3 C4 1.3935(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.3746(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.4136(15) . ?
C5 H5 0.9500 . ?
C6 N2 1.3533(14) . ?
C6 N3 1.3609(15) . ?
C7 C8 1.3895(18) . ?
C7 C12 1.3896(17) . ?
C7 N3 1.4265(15) . ?
C8 C9 1.394(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.377(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.3852(17) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N1 1.4885(14) . ?
C13 C14 1.5058(15) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N4 1.3574(13) . ?
C14 C15 1.3802(15) . ?
C15 C16 1.3936(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.3729(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.4095(15) . ?
C17 H17 0.9500 . ?
C18 N4 1.3589(14) . ?
C18 N5 1.3669(14) . ?
C19 C20 1.3924(16) . ?
C19 C24 1.3938(17) . ?
C19 N5 1.4245(14) . ?
C20 C21 1.3935(17) . ?
C20 H20 0.9500 . ?
C21 C22 1.3882(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.3880(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.3924(17) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 N1 1.4829(14) . ?
C25 C26 1.5042(16) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N6 1.3557(14) . ?
C26 C27 1.3785(16) . ?
C27 C28 1.3974(18) . ?
C27 H27 0.9500 . ?
C28 C29 1.3739(19) . ?
C28 H28 0.9500 . ?
C29 C30 1.4086(17) . ?
C29 H29 0.9500 . ?
C30 N6 1.3502(15) . ?
C30 N7 1.3652(16) . ?
C31 C36 1.3905(19) . ?
C31 C32 1.3965(18) . ?
C31 N7 1.4093(16) . ?
C32 C33 1.3859(19) . ?
C32 H32 0.9500 . ?
C33 C34 1.384(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.388(2) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 N8 1.1410(15) . ?
C37 C38 1.4569(16) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
N1 Ni1 2.0748(9) . ?
N2 Ni1 2.1671(9) . ?
N3 H3N 0.84(2) . ?
N4 Ni1 2.1482(9) . ?
N5 H5N 0.848(18) . ?
N6 Ni1 2.2088(10) . ?
N7 H7N 0.84(2) . ?
N8 Ni1 2.1140(10) . ?
F1 P3 1.6024(9) . ?
F2 P3 1.6117(8) . ?
F3 P3 1.6045(9) . ?
F4 P3 1.6094(9) . ?
F5 P3 1.6036(9) . ?
F6 P3 1.6013(8) . ?
Cl1 Ni1 2.4255(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
N1 C1 C2 109.62(9) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1AB 109.7 . . ?
C2 C1 H1AB 109.7 . . ?
H1A C1 H1AB 108.2 . . ?
N2 C2 C3 123.52(10) . . ?
N2 C2 C1 115.86(9) . . ?
C3 C2 C1 120.61(10) . . ?
C2 C3 C4 118.14(10) . . ?
C2 C3 H3 120.9 . . ?
C4 C3 H3 120.9 . . ?
C5 C4 C3 119.82(10) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 119.17(11) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
N2 C6 N3 117.46(10) . . ?
N2 C6 C5 121.50(10) . . ?
N3 C6 C5 121.02(10) . . ?
C8 C7 C12 119.83(11) . . ?
C8 C7 N3 119.70(11) . . ?
C12 C7 N3 120.46(11) . . ?
C7 C8 C9 119.37(13) . . ?
C7 C8 H8 120.3 . . ?
C9 C8 H8 120.3 . . ?
C10 C9 C8 120.74(13) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 119.75(12) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.07(13) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C7 120.23(12) . . ?
C11 C12 H12 119.9 . . ?
C7 C12 H12 119.9 . . ?
N1 C13 C14 114.99(9) . . ?
N1 C13 H13A 108.5 . . ?
C14 C13 H13A 108.5 . . ?
N1 C13 H13B 108.5 . . ?
C14 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
N4 C14 C15 123.67(10) . . ?
N4 C14 C13 118.42(9) . . ?
C15 C14 C13 117.68(10) . . ?
C14 C15 C16 118.32(10) . . ?
C14 C15 H15 120.8 . . ?
C16 C15 H15 120.8 . . ?
C17 C16 C15 119.36(11) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 119.54(11) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
N4 C18 N5 117.01(9) . . ?
N4 C18 C17 121.47(10) . . ?
N5 C18 C17 121.51(10) . . ?
C20 C19 C24 119.71(10) . . ?
C20 C19 N5 119.08(10) . . ?
C24 C19 N5 121.18(11) . . ?
C19 C20 C21 120.08(11) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C22 C21 C20 120.14(11) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 119.80(11) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C22 C23 C24 120.36(12) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C19 119.88(11) . . ?
C23 C24 H24 120.1 . . ?
C19 C24 H24 120.1 . . ?
N1 C25 C26 108.04(9) . . ?
N1 C25 H25A 110.1 . . ?
C26 C25 H25A 110.1 . . ?
N1 C25 H25B 110.1 . . ?
C26 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
N6 C26 C27 123.70(11) . . ?
N6 C26 C25 114.81(10) . . ?
C27 C26 C25 121.46(10) . . ?
C26 C27 C28 118.35(12) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C29 C28 C27 119.17(12) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 119.29(12) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
N6 C30 N7 116.29(10) . . ?
N6 C30 C29 121.98(11) . . ?
N7 C30 C29 121.72(11) . . ?
C36 C31 C32 119.56(12) . . ?
C36 C31 N7 122.74(12) . . ?
C32 C31 N7 117.50(12) . . ?
C33 C32 C31 120.27(13) . . ?
C33 C32 H32 119.9 . . ?
C31 C32 H32 119.9 . . ?
C34 C33 C32 120.25(14) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C35 119.78(13) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
C34 C35 C36 120.38(14) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C31 C36 C35 119.75(13) . . ?
C31 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
N8 C37 C38 177.85(13) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C1 N1 C25 111.93(8) . . ?
C1 N1 C13 110.45(9) . . ?
C25 N1 C13 110.42(9) . . ?
C1 N1 Ni1 107.38(7) . . ?
C25 N1 Ni1 106.98(7) . . ?
C13 N1 Ni1 109.55(6) . . ?
C6 N2 C2 117.82(9) . . ?
C6 N2 Ni1 130.73(7) . . ?
C2 N2 Ni1 110.79(7) . . ?
C6 N3 C7 122.97(10) . . ?
C6 N3 H3N 116.4(14) . . ?
C7 N3 H3N 118.6(14) . . ?
C14 N4 C18 117.49(9) . . ?
C14 N4 Ni1 109.43(7) . . ?
C18 N4 Ni1 132.02(7) . . ?
C18 N5 C19 124.59(10) . . ?
C18 N5 H5N 114.2(12) . . ?
C19 N5 H5N 117.6(12) . . ?
C30 N6 C26 117.48(10) . . ?
C30 N6 Ni1 129.82(8) . . ?
C26 N6 Ni1 110.61(7) . . ?
C30 N7 C31 127.32(11) . . ?
C30 N7 H7N 116.6(13) . . ?
C31 N7 H7N 116.1(13) . . ?
C37 N8 Ni1 172.18(10) . . ?
F6 P3 F1 89.80(5) . . ?
F6 P3 F5 90.18(5) . . ?
F1 P3 F5 90.64(5) . . ?
F6 P3 F3 179.75(6) . . ?
F1 P3 F3 90.13(5) . . ?
F5 P3 F3 90.06(5) . . ?
F6 P3 F4 90.33(5) . . ?
F1 P3 F4 179.42(5) . . ?
F5 P3 F4 89.92(5) . . ?
F3 P3 F4 89.74(5) . . ?
F6 P3 F2 89.72(5) . . ?
F1 P3 F2 90.10(5) . . ?
F5 P3 F2 179.25(5) . . ?
F3 P3 F2 90.04(5) . . ?
F4 P3 F2 89.33(5) . . ?
N1 Ni1 N8 88.61(4) . . ?
N1 Ni1 N4 84.01(4) . . ?
N8 Ni1 N4 172.57(4) . . ?
N1 Ni1 N2 80.08(4) . . ?
N8 Ni1 N2 89.26(4) . . ?
N4 Ni1 N2 90.25(3) . . ?
N1 Ni1 N6 78.50(4) . . ?
N8 Ni1 N6 92.88(4) . . ?
N4 Ni1 N6 84.89(4) . . ?
N2 Ni1 N6 158.41(4) . . ?
N1 Ni1 Cl1 173.26(3) . . ?
N8 Ni1 Cl1 85.08(3) . . ?
N4 Ni1 Cl1 102.27(3) . . ?
N2 Ni1 Cl1 102.15(3) . . ?
N6 Ni1 Cl1 99.44(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
N1 C1 C2 N2 -37.17(13) . . . . ?
N1 C1 C2 C3 144.11(10) . . . . ?
N2 C2 C3 C4 -1.76(17) . . . . ?
C1 C2 C3 C4 176.86(11) . . . . ?
C2 C3 C4 C5 0.30(18) . . . . ?
C3 C4 C5 C6 1.11(18) . . . . ?
C4 C5 C6 N2 -1.21(18) . . . . ?
C4 C5 C6 N3 176.93(12) . . . . ?
C12 C7 C8 C9 0.25(19) . . . . ?
N3 C7 C8 C9 -179.55(12) . . . . ?
C7 C8 C9 C10 0.0(2) . . . . ?
C8 C9 C10 C11 -0.1(2) . . . . ?
C9 C10 C11 C12 0.0(2) . . . . ?
C10 C11 C12 C7 0.2(2) . . . . ?
C8 C7 C12 C11 -0.34(18) . . . . ?
N3 C7 C12 C11 179.46(11) . . . . ?
N1 C13 C14 N4 -21.93(15) . . . . ?
N1 C13 C14 C15 163.33(10) . . . . ?
N4 C14 C15 C16 -3.26(18) . . . . ?
C13 C14 C15 C16 171.18(11) . . . . ?
C14 C15 C16 C17 -0.13(19) . . . . ?
C15 C16 C17 C18 2.59(19) . . . . ?
C16 C17 C18 N4 -1.96(18) . . . . ?
C16 C17 C18 N5 178.78(12) . . . . ?
C24 C19 C20 C21 -0.56(18) . . . . ?
N5 C19 C20 C21 -178.59(11) . . . . ?
C19 C20 C21 C22 -0.87(18) . . . . ?
C20 C21 C22 C23 1.11(19) . . . . ?
C21 C22 C23 C24 0.1(2) . . . . ?
C22 C23 C24 C19 -1.5(2) . . . . ?
C20 C19 C24 C23 1.75(18) . . . . ?
N5 C19 C24 C23 179.73(12) . . . . ?
N1 C25 C26 N6 42.50(13) . . . . ?
N1 C25 C26 C27 -135.62(12) . . . . ?
N6 C26 C27 C28 1.6(2) . . . . ?
C25 C26 C27 C28 179.59(12) . . . . ?
C26 C27 C28 C29 -1.2(2) . . . . ?
C27 C28 C29 C30 0.3(2) . . . . ?
C28 C29 C30 N6 0.3(2) . . . . ?
C28 C29 C30 N7 178.79(14) . . . . ?
C36 C31 C32 C33 0.5(2) . . . . ?
N7 C31 C32 C33 -174.42(13) . . . . ?
C31 C32 C33 C34 -1.5(2) . . . . ?
C32 C33 C34 C35 1.2(2) . . . . ?
C33 C34 C35 C36 0.2(2) . . . . ?
C32 C31 C36 C35 0.9(2) . . . . ?
N7 C31 C36 C35 175.49(13) . . . . ?
C34 C35 C36 C31 -1.2(2) . . . . ?
C2 C1 N1 C25 160.77(9) . . . . ?
C2 C1 N1 C13 -75.76(11) . . . . ?
C2 C1 N1 Ni1 43.64(10) . . . . ?
C26 C25 N1 C1 -166.89(9) . . . . ?
C26 C25 N1 C13 69.62(11) . . . . ?
C26 C25 N1 Ni1 -49.52(10) . . . . ?
C14 C13 N1 C1 129.31(10) . . . . ?
C14 C13 N1 C25 -106.35(11) . . . . ?
C14 C13 N1 Ni1 11.23(11) . . . . ?
N3 C6 N2 C2 -178.36(10) . . . . ?
C5 C6 N2 C2 -0.16(16) . . . . ?
N3 C6 N2 Ni1 -8.62(16) . . . . ?
C5 C6 N2 Ni1 169.58(8) . . . . ?
C3 C2 N2 C6 1.68(16) . . . . ?
C1 C2 N2 C6 -177.00(9) . . . . ?
C3 C2 N2 Ni1 -170.02(9) . . . . ?
C1 C2 N2 Ni1 11.30(11) . . . . ?
N2 C6 N3 C7 -175.48(11) . . . . ?
C5 C6 N3 C7 6.31(19) . . . . ?
C8 C7 N3 C6 -110.04(14) . . . . ?
C12 C7 N3 C6 70.17(16) . . . . ?
C15 C14 N4 C18 3.89(16) . . . . ?
C13 C14 N4 C18 -170.50(10) . . . . ?
C15 C14 N4 Ni1 -165.74(10) . . . . ?
C13 C14 N4 Ni1 19.87(12) . . . . ?
N5 C18 N4 C14 178.08(10) . . . . ?
C17 C18 N4 C14 -1.22(16) . . . . ?
N5 C18 N4 Ni1 -15.13(16) . . . . ?
C17 C18 N4 Ni1 165.57(9) . . . . ?
N4 C18 N5 C19 175.66(11) . . . . ?
C17 C18 N5 C19 -5.05(19) . . . . ?
C20 C19 N5 C18 -117.65(13) . . . . ?
C24 C19 N5 C18 64.35(17) . . . . ?
N7 C30 N6 C26 -178.49(11) . . . . ?
C29 C30 N6 C26 0.10(18) . . . . ?
N7 C30 N6 Ni1 19.63(17) . . . . ?
C29 C30 N6 Ni1 -161.77(10) . . . . ?
C27 C26 N6 C30 -1.09(18) . . . . ?
C25 C26 N6 C30 -179.16(10) . . . . ?
C27 C26 N6 Ni1 164.12(10) . . . . ?
C25 C26 N6 Ni1 -13.95(12) . . . . ?
N6 C30 N7 C31 -160.01(13) . . . . ?
C29 C30 N7 C31 21.4(2) . . . . ?
C36 C31 N7 C30 40.6(2) . . . . ?
C32 C31 N7 C30 -144.70(14) . . . . ?

_refine_diff_density_max         0.438
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.063


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH3CN, Et2O'
