# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_(CF3L)2Ni
_database_code_depnum_ccdc_archive 'CCDC 2044311'
loop_
_audit_author_name
_audit_author_address
'David Herbert'
;University of Manitoba
Canada
;
_audit_update_record             
;
2020-11-13 deposited with the CCDC.	2021-01-07 downloaded from the CCDC.
;
_audit_creation_date             2020-01-16
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H26 F6 N6 Ni, 2(C5 H12)'
_chemical_formula_sum            'C56 H50 F6 N6 Ni'
_chemical_formula_weight         979.73
_chemical_melting_point          ?
# end Validation Reply Form
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.9342(6)
_cell_length_b                   14.6616(7)
_cell_length_c                   16.6289(8)
_cell_angle_alpha                113.683(2)
_cell_angle_beta                 90.763(2)
_cell_angle_gamma                113.819(2)
_cell_volume                     2383.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.882
_exptl_absorpt_coefficient_mu    0.476
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6192
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0834 before and 0.0723 after correction.
The Ratio of minimum to maximum transmission is 0.8305.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1020
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            68060
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.529
_diffrn_reflns_theta_min         2.570
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8721
_reflns_number_total             10937
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     654
_refine_ls_number_reflns         10937
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0511
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+3.1118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1191
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(F1B)=Sof(F2B)=Sof(F3B)=1-FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C48(H48A,H48B), C49(H49A,H49B), C50(H50A,H50B), C53(H53A,H53B), C54(H54A,
 H54B), C55(H55A,H55B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C13(H13), C15(H15),
 C16(H16), C17(H17), C21(H21), C22(H22), C23(H23), C24(H24), C26(H26), C27(H27),
  C28(H28), C29(H29), C34(H34), C36(H36), C38(H38), C39(H39), C40(H40),
 C44(H44), C45(H45), C46(H46)
3.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C56(H56A,H56B,
 H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4480(2) 0.35609(18) 0.69620(15) 0.0244(5) Uani 1 1 d . . . . .
H1 H 0.456377 0.290822 0.660260 0.029 Uiso 1 1 calc R . . . .
C2 C 0.3259(2) 0.34529(19) 0.70728(16) 0.0256(5) Uani 1 1 d . . . . .
C3 C 0.2195(2) 0.2411(2) 0.66416(18) 0.0357(6) Uani 1 1 d . . . . .
H3 H 0.229322 0.176092 0.630077 0.043 Uiso 1 1 calc R . . . .
C4 C 0.1027(3) 0.2333(2) 0.6711(2) 0.0433(7) Uani 1 1 d . . . . .
H4 H 0.031175 0.163071 0.641927 0.052 Uiso 1 1 calc R . . . .
C5 C 0.0886(2) 0.3291(2) 0.7214(2) 0.0429(7) Uani 1 1 d . . . . .
H5 H 0.007003 0.323554 0.725869 0.051 Uiso 1 1 calc R . . . .
C6 C 0.1908(2) 0.4309(2) 0.76443(18) 0.0349(6) Uani 1 1 d . . . . .
H6 H 0.179127 0.495027 0.798305 0.042 Uiso 1 1 calc R . . . .
C7 C 0.3125(2) 0.4418(2) 0.75911(15) 0.0253(5) Uani 1 1 d . . . . .
C8 C 0.4246(2) 0.54695(19) 0.80101(14) 0.0238(5) Uani 1 1 d . . . . .
C9 C 0.5404(2) 0.54699(18) 0.78675(14) 0.0223(4) Uani 1 1 d . . . . .
C10 C 0.6572(2) 0.64799(18) 0.82472(14) 0.0227(4) Uani 1 1 d . . . . .
C11 C 0.6473(2) 0.74705(19) 0.86995(16) 0.0286(5) Uani 1 1 d . . . . .
H11 H 0.720413 0.816297 0.892595 0.034 Uiso 1 1 calc R . . . .
C12 C 0.5307(2) 0.7453(2) 0.88227(15) 0.0297(5) Uani 1 1 d . . . . .
C13 C 0.4216(2) 0.6491(2) 0.85138(15) 0.0285(5) Uani 1 1 d . . . . .
H13 H 0.344884 0.651109 0.863691 0.034 Uiso 1 1 calc R . . . .
C14 C 0.5268(3) 0.8551(2) 0.92826(19) 0.0410(7) Uani 1 1 d . . . . .
C15 C 0.9929(2) 0.5331(2) 0.67308(18) 0.0362(6) Uani 1 1 d . . . . .
H15 H 0.957666 0.457652 0.628906 0.043 Uiso 1 1 calc R . . . .
C16 C 1.1220(3) 0.6011(3) 0.6856(2) 0.0451(7) Uani 1 1 d . . . . .
H16 H 1.172295 0.572459 0.649950 0.054 Uiso 1 1 calc R . . . .
C17 C 1.1725(2) 0.7079(3) 0.7495(2) 0.0414(7) Uani 1 1 d . . . . .
H17 H 1.259290 0.754705 0.759136 0.050 Uiso 1 1 calc R . . . .
C18 C 1.0972(2) 0.7503(2) 0.80178(18) 0.0326(5) Uani 1 1 d . . . . .
C19 C 0.9683(2) 0.67721(19) 0.78466(16) 0.0264(5) Uani 1 1 d . . . . .
C20 C 0.8829(2) 0.71270(19) 0.83397(16) 0.0261(5) Uani 1 1 d . . . . .
C21 C 0.9369(2) 0.8200(2) 0.90407(18) 0.0350(6) Uani 1 1 d . . . . .
H21 H 0.886259 0.845373 0.941855 0.042 Uiso 1 1 calc R . . . .
C22 C 1.0649(3) 0.8915(2) 0.9200(2) 0.0441(7) Uani 1 1 d . . . . .
H22 H 1.097594 0.964838 0.967551 0.053 Uiso 1 1 calc R . . . .
C23 C 1.1437(2) 0.8602(2) 0.8704(2) 0.0413(7) Uani 1 1 d . . . . .
H23 H 1.229088 0.911616 0.881756 0.050 Uiso 1 1 calc R . . . .
C24 C 0.7892(2) 0.4424(2) 0.86494(16) 0.0298(5) Uani 1 1 d . . . . .
H24 H 0.795735 0.514176 0.901616 0.036 Uiso 1 1 calc R . . . .
C25 C 0.8151(2) 0.3841(2) 0.90777(16) 0.0334(6) Uani 1 1 d . . . . .
C26 C 0.8528(3) 0.4327(3) 1.00176(18) 0.0446(7) Uani 1 1 d . . . . .
H26 H 0.856920 0.503708 1.037974 0.054 Uiso 1 1 calc R . . . .
C27 C 0.8835(3) 0.3773(3) 1.0408(2) 0.0554(9) Uani 1 1 d . . . . .
H27 H 0.910432 0.410361 1.104143 0.066 Uiso 1 1 calc R . . . .
C28 C 0.8752(4) 0.2730(3) 0.9880(2) 0.0621(10) Uani 1 1 d . . . . .
H28 H 0.896465 0.235032 1.015598 0.074 Uiso 1 1 calc R . . . .
C29 C 0.8369(3) 0.2237(3) 0.8965(2) 0.0514(8) Uani 1 1 d . . . . .
H29 H 0.831268 0.151847 0.861569 0.062 Uiso 1 1 calc R . . . .
C30 C 0.8058(2) 0.2783(2) 0.85369(17) 0.0336(6) Uani 1 1 d . . . . .
C31 C 0.7681(2) 0.2327(2) 0.75735(16) 0.0280(5) Uani 1 1 d . . . . .
C32 C 0.7445(2) 0.29791(19) 0.72272(15) 0.0230(4) Uani 1 1 d . . . . .
C33 C 0.7088(2) 0.26071(18) 0.62748(15) 0.0219(4) Uani 1 1 d . . . . .
C34 C 0.7049(2) 0.15789(19) 0.57119(16) 0.0264(5) Uani 1 1 d . . . . .
H34 H 0.686060 0.131067 0.507901 0.032 Uiso 1 1 calc R . . . .
C35 C 0.7283(2) 0.09434(19) 0.60665(17) 0.0292(5) Uani 1 1 d . . . . .
C36 C 0.7577(2) 0.1283(2) 0.69736(17) 0.0310(5) Uani 1 1 d . . . . .
H36 H 0.770855 0.081833 0.719143 0.037 Uiso 1 1 calc R . . . .
C37 C 0.7273(3) -0.0123(2) 0.54253(19) 0.0364(6) Uani 1 1 d . . . . .
C38 C 0.6987(2) 0.6036(2) 0.60081(17) 0.0287(5) Uani 1 1 d . . . . .
H38 H 0.726603 0.668050 0.656859 0.034 Uiso 1 1 calc R . . . .
C39 C 0.6681(2) 0.6114(2) 0.52280(18) 0.0336(6) Uani 1 1 d . . . . .
H39 H 0.677748 0.680343 0.525794 0.040 Uiso 1 1 calc R . . . .
C40 C 0.6247(2) 0.5189(2) 0.44321(17) 0.0331(6) Uani 1 1 d . . . . .
H40 H 0.602035 0.522411 0.389938 0.040 Uiso 1 1 calc R . . . .
C41 C 0.6127(2) 0.4172(2) 0.43887(16) 0.0276(5) Uani 1 1 d . . . . .
C42 C 0.65027(19) 0.41709(19) 0.51973(15) 0.0225(4) Uani 1 1 d . . . . .
C43 C 0.6443(2) 0.31750(19) 0.52200(15) 0.0232(5) Uani 1 1 d . . . . .
C44 C 0.5910(2) 0.2211(2) 0.44134(16) 0.0303(5) Uani 1 1 d . . . . .
H44 H 0.581978 0.152985 0.439862 0.036 Uiso 1 1 calc R . . . .
C45 C 0.5502(2) 0.2214(2) 0.36181(17) 0.0349(6) Uani 1 1 d . . . . .
H45 H 0.513421 0.153348 0.308340 0.042 Uiso 1 1 calc R . . . .
C46 C 0.5615(2) 0.3161(2) 0.35901(16) 0.0343(6) Uani 1 1 d . . . . .
H46 H 0.535391 0.314379 0.303994 0.041 Uiso 1 1 calc R . . . .
F4 F 0.83396(17) 0.00429(14) 0.51273(13) 0.0583(5) Uani 1 1 d . . . . .
F5 F 0.63570(18) -0.06905(14) 0.46970(12) 0.0571(5) Uani 1 1 d . . . . .
F6 F 0.71337(19) -0.08238(14) 0.57758(13) 0.0587(5) Uani 1 1 d . . . . .
N1 N 0.54879(17) 0.45068(15) 0.73271(12) 0.0218(4) Uani 1 1 d . . . . .
N2 N 0.76080(17) 0.63255(15) 0.80623(13) 0.0238(4) Uani 1 1 d . . . . .
N3 N 0.91972(17) 0.56981(16) 0.71999(13) 0.0260(4) Uani 1 1 d . . . . .
N4 N 0.75706(17) 0.40256(16) 0.77824(12) 0.0242(4) Uani 1 1 d . . . . .
N5 N 0.68879(17) 0.33341(15) 0.60552(12) 0.0216(4) Uani 1 1 d . . . . .
N6 N 0.69038(17) 0.51056(16) 0.59957(13) 0.0238(4) Uani 1 1 d . . . . .
Ni1 Ni 0.72802(3) 0.48260(2) 0.70770(2) 0.02094(8) Uani 1 1 d . . . . .
F1A F 0.5140(12) 0.8918(6) 0.8714(3) 0.070(2) Uani 0.575(18) 1 d . . P A 1
F2A F 0.6181(8) 0.9296(8) 0.9939(8) 0.089(5) Uani 0.575(18) 1 d . . P A 1
F3A F 0.4232(8) 0.8448(7) 0.9632(6) 0.075(3) Uani 0.575(18) 1 d . . P A 1
F1B F 0.604(2) 0.9321(12) 0.9016(14) 0.115(7) Uani 0.425(18) 1 d . . P A 2
F2B F 0.5805(17) 0.9071(13) 1.0116(10) 0.095(5) Uani 0.425(18) 1 d . . P A 2
F3B F 0.4238(11) 0.8546(10) 0.9215(16) 0.133(8) Uani 0.425(18) 1 d . . P A 2
C47 C 1.0331(6) -0.0109(5) 0.2201(4) 0.124(2) Uani 1 1 d . . . . .
H47A H 0.991088 -0.053906 0.156580 0.185 Uiso 1 1 calc GR . . . .
H47B H 1.057166 -0.056484 0.239490 0.185 Uiso 1 1 calc GR . . . .
H47C H 1.108061 0.055926 0.228284 0.185 Uiso 1 1 calc GR . . . .
C48 C 0.9476(6) 0.0219(4) 0.2740(4) 0.1101(18) Uani 1 1 d . . . . .
H48A H 0.916412 -0.025646 0.305157 0.132 Uiso 1 1 calc R . . . .
H48B H 0.874475 0.006237 0.232689 0.132 Uiso 1 1 calc R . . . .
C49 C 1.0006(4) 0.1390(3) 0.3414(3) 0.0730(11) Uani 1 1 d . . . . .
H49A H 1.037331 0.186007 0.310402 0.088 Uiso 1 1 calc R . . . .
H49B H 1.070245 0.152759 0.384592 0.088 Uiso 1 1 calc R . . . .
C50 C 0.9160(5) 0.1775(4) 0.3931(4) 0.0931(14) Uani 1 1 d . . . . .
H50A H 0.849164 0.168638 0.350542 0.112 Uiso 1 1 calc R . . . .
H50B H 0.875467 0.128314 0.421621 0.112 Uiso 1 1 calc R . . . .
C51 C 0.9735(5) 0.2913(4) 0.4620(3) 0.0943(15) Uani 1 1 d . . . . .
H51A H 1.022188 0.340639 0.436194 0.141 Uiso 1 1 calc GR . . . .
H51B H 1.029017 0.298493 0.510386 0.141 Uiso 1 1 calc GR . . . .
H51C H 0.908224 0.312007 0.486028 0.141 Uiso 1 1 calc GR . . . .
C52 C 0.3017(4) 0.3602(4) 0.9501(3) 0.0807(13) Uani 1 1 d . . . . .
H52A H 0.245196 0.341171 0.896505 0.121 Uiso 1 1 calc GR . . . .
H52B H 0.333484 0.439562 0.990801 0.121 Uiso 1 1 calc GR . . . .
H52C H 0.256065 0.316062 0.980714 0.121 Uiso 1 1 calc GR . . . .
C53 C 0.4098(4) 0.3351(3) 0.9231(2) 0.0641(10) Uani 1 1 d . . . . .
H53A H 0.455778 0.380441 0.892714 0.077 Uiso 1 1 calc R . . . .
H53B H 0.468050 0.357235 0.977761 0.077 Uiso 1 1 calc R . . . .
C54 C 0.3694(3) 0.2144(3) 0.8616(3) 0.0600(9) Uani 1 1 d . . . . .
H54A H 0.328076 0.169956 0.893655 0.072 Uiso 1 1 calc R . . . .
H54B H 0.306443 0.191390 0.809131 0.072 Uiso 1 1 calc R . . . .
C55 C 0.4733(4) 0.1873(3) 0.8283(3) 0.0760(12) Uani 1 1 d . . . . .
H55A H 0.535186 0.208720 0.880738 0.091 Uiso 1 1 calc R . . . .
H55B H 0.515982 0.233288 0.797642 0.091 Uiso 1 1 calc R . . . .
C56 C 0.4336(4) 0.0672(4) 0.7649(4) 0.1019(18) Uani 1 1 d . . . . .
H56A H 0.378572 0.046695 0.709965 0.153 Uiso 1 1 calc GR . . . .
H56B H 0.388482 0.020299 0.793564 0.153 Uiso 1 1 calc GR . . . .
H56C H 0.507781 0.056291 0.749904 0.153 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.424(3) . ?
C1 N1 1.302(3) . ?
C2 C3 1.410(3) . ?
C2 C7 1.405(3) . ?
C3 C4 1.362(4) . ?
C4 C5 1.397(4) . ?
C5 C6 1.369(4) . ?
C6 C7 1.405(3) . ?
C7 C8 1.448(3) . ?
C8 C9 1.405(3) . ?
C8 C13 1.408(3) . ?
C9 C10 1.447(3) . ?
C9 N1 1.382(3) . ?
C10 C11 1.397(3) . ?
C10 N2 1.362(3) . ?
C11 C12 1.400(3) . ?
C12 C13 1.366(4) . ?
C12 C14 1.500(3) . ?
C14 F1A 1.295(6) . ?
C14 F2A 1.273(8) . ?
C14 F3A 1.352(7) . ?
C14 F1B 1.376(10) . ?
C14 F2B 1.282(14) . ?
C14 F3B 1.230(10) . ?
C15 C16 1.412(4) . ?
C15 N3 1.312(3) . ?
C16 C17 1.351(4) . ?
C17 C18 1.410(4) . ?
C18 C19 1.417(3) . ?
C18 C23 1.411(4) . ?
C19 C20 1.446(3) . ?
C19 N3 1.363(3) . ?
C20 C21 1.392(3) . ?
C20 N2 1.371(3) . ?
C21 C22 1.405(4) . ?
C22 C23 1.357(4) . ?
C24 C25 1.424(3) . ?
C24 N4 1.302(3) . ?
C25 C26 1.407(4) . ?
C25 C30 1.402(4) . ?
C26 C27 1.369(4) . ?
C27 C28 1.384(5) . ?
C28 C29 1.371(4) . ?
C29 C30 1.405(4) . ?
C30 C31 1.447(3) . ?
C31 C32 1.407(3) . ?
C31 C36 1.404(3) . ?
C32 C33 1.445(3) . ?
C32 N4 1.379(3) . ?
C33 C34 1.400(3) . ?
C33 N5 1.357(3) . ?
C34 C35 1.393(3) . ?
C35 C36 1.374(4) . ?
C35 C37 1.493(3) . ?
C37 F4 1.337(3) . ?
C37 F5 1.332(3) . ?
C37 F6 1.329(3) . ?
C38 C39 1.403(3) . ?
C38 N6 1.319(3) . ?
C39 C40 1.354(4) . ?
C40 C41 1.411(4) . ?
C41 C42 1.412(3) . ?
C41 C46 1.414(4) . ?
C42 C43 1.449(3) . ?
C42 N6 1.364(3) . ?
C43 C44 1.389(3) . ?
C43 N5 1.373(3) . ?
C44 C45 1.406(3) . ?
C45 C46 1.359(4) . ?
N1 Ni1 2.0830(19) . ?
N2 Ni1 2.0163(18) . ?
N3 Ni1 2.0797(19) . ?
N4 Ni1 2.0728(19) . ?
N5 Ni1 2.0142(18) . ?
N6 Ni1 2.0790(19) . ?
C47 C48 1.466(7) . ?
C48 C49 1.470(6) . ?
C49 C50 1.474(6) . ?
C50 C51 1.444(6) . ?
C52 C53 1.505(5) . ?
C53 C54 1.502(5) . ?
C54 C55 1.497(5) . ?
C55 C56 1.502(6) . ?

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 123.5(2) . . ?
C3 C2 C1 121.1(2) . . ?
C7 C2 C1 118.6(2) . . ?
C7 C2 C3 120.3(2) . . ?
C4 C3 C2 120.3(2) . . ?
C3 C4 C5 119.7(3) . . ?
C6 C5 C4 120.9(2) . . ?
C5 C6 C7 120.9(2) . . ?
C2 C7 C8 118.2(2) . . ?
C6 C7 C2 117.9(2) . . ?
C6 C7 C8 123.9(2) . . ?
C9 C8 C7 118.2(2) . . ?
C9 C8 C13 118.9(2) . . ?
C13 C8 C7 122.9(2) . . ?
C8 C9 C10 122.2(2) . . ?
N1 C9 C8 121.7(2) . . ?
N1 C9 C10 115.97(19) . . ?
C11 C10 C9 116.0(2) . . ?
N2 C10 C9 114.53(19) . . ?
N2 C10 C11 129.4(2) . . ?
C10 C11 C12 120.7(2) . . ?
C11 C12 C14 117.6(2) . . ?
C13 C12 C11 123.0(2) . . ?
C13 C12 C14 119.3(2) . . ?
C12 C13 C8 118.9(2) . . ?
F1A C14 C12 111.3(3) . . ?
F1A C14 F3A 102.5(5) . . ?
F2A C14 C12 114.9(4) . . ?
F2A C14 F1A 110.8(6) . . ?
F2A C14 F3A 105.0(6) . . ?
F3A C14 C12 111.5(4) . . ?
F1B C14 C12 112.4(4) . . ?
F2B C14 C12 112.0(7) . . ?
F2B C14 F1B 98.0(9) . . ?
F3B C14 C12 117.3(5) . . ?
F3B C14 F1B 106.7(8) . . ?
F3B C14 F2B 108.7(10) . . ?
N3 C15 C16 122.6(3) . . ?
C17 C16 C15 118.7(3) . . ?
C16 C17 C18 120.4(2) . . ?
C17 C18 C19 117.6(2) . . ?
C17 C18 C23 123.6(2) . . ?
C23 C18 C19 118.8(2) . . ?
C18 C19 C20 122.0(2) . . ?
N3 C19 C18 120.8(2) . . ?
N3 C19 C20 117.2(2) . . ?
C21 C20 C19 115.8(2) . . ?
N2 C20 C19 114.2(2) . . ?
N2 C20 C21 130.0(2) . . ?
C20 C21 C22 121.3(3) . . ?
C23 C22 C21 122.7(3) . . ?
C22 C23 C18 119.2(2) . . ?
N4 C24 C25 123.5(2) . . ?
C26 C25 C24 121.0(2) . . ?
C30 C25 C24 118.3(2) . . ?
C30 C25 C26 120.7(2) . . ?
C27 C26 C25 119.7(3) . . ?
C26 C27 C28 120.0(3) . . ?
C29 C28 C27 121.1(3) . . ?
C28 C29 C30 120.7(3) . . ?
C25 C30 C29 117.8(2) . . ?
C25 C30 C31 118.5(2) . . ?
C29 C30 C31 123.8(2) . . ?
C32 C31 C30 118.1(2) . . ?
C36 C31 C30 122.9(2) . . ?
C36 C31 C32 119.0(2) . . ?
C31 C32 C33 122.3(2) . . ?
N4 C32 C31 121.5(2) . . ?
N4 C32 C33 116.16(19) . . ?
C34 C33 C32 115.9(2) . . ?
N5 C33 C32 114.75(19) . . ?
N5 C33 C34 129.3(2) . . ?
C35 C34 C33 120.9(2) . . ?
C34 C35 C37 117.9(2) . . ?
C36 C35 C34 122.9(2) . . ?
C36 C35 C37 119.2(2) . . ?
C35 C36 C31 118.9(2) . . ?
F4 C37 C35 112.0(2) . . ?
F5 C37 C35 113.0(2) . . ?
F5 C37 F4 106.0(2) . . ?
F6 C37 C35 113.8(2) . . ?
F6 C37 F4 105.6(2) . . ?
F6 C37 F5 105.7(2) . . ?
N6 C38 C39 122.8(2) . . ?
C40 C39 C38 118.7(2) . . ?
C39 C40 C41 120.4(2) . . ?
C40 C41 C42 117.5(2) . . ?
C40 C41 C46 123.4(2) . . ?
C42 C41 C46 119.1(2) . . ?
C41 C42 C43 121.7(2) . . ?
N6 C42 C41 121.1(2) . . ?
N6 C42 C43 117.22(19) . . ?
C44 C43 C42 115.8(2) . . ?
N5 C43 C42 113.90(19) . . ?
N5 C43 C44 130.2(2) . . ?
C43 C44 C45 121.9(2) . . ?
C46 C45 C44 122.1(2) . . ?
C45 C46 C41 119.3(2) . . ?
C1 N1 C9 119.83(19) . . ?
C1 N1 Ni1 127.50(15) . . ?
C9 N1 Ni1 112.19(14) . . ?
C10 N2 C20 127.06(19) . . ?
C10 N2 Ni1 115.56(14) . . ?
C20 N2 Ni1 116.07(15) . . ?
C15 N3 C19 119.8(2) . . ?
C15 N3 Ni1 127.54(18) . . ?
C19 N3 Ni1 112.62(15) . . ?
C24 N4 C32 120.0(2) . . ?
C24 N4 Ni1 127.17(16) . . ?
C32 N4 Ni1 112.72(14) . . ?
C33 N5 C43 127.90(19) . . ?
C33 N5 Ni1 116.26(14) . . ?
C43 N5 Ni1 115.84(14) . . ?
C38 N6 C42 119.5(2) . . ?
C38 N6 Ni1 128.13(17) . . ?
C42 N6 Ni1 112.40(15) . . ?
N2 Ni1 N1 79.38(7) . . ?
N2 Ni1 N3 79.91(8) . . ?
N2 Ni1 N4 102.75(8) . . ?
N2 Ni1 N6 97.53(8) . . ?
N3 Ni1 N1 159.28(7) . . ?
N4 Ni1 N1 92.71(7) . . ?
N4 Ni1 N3 91.40(8) . . ?
N4 Ni1 N6 159.69(7) . . ?
N5 Ni1 N1 99.04(7) . . ?
N5 Ni1 N2 177.04(7) . . ?
N5 Ni1 N3 101.67(8) . . ?
N5 Ni1 N4 79.78(7) . . ?
N5 Ni1 N6 79.98(7) . . ?
N6 Ni1 N1 92.18(7) . . ?
N6 Ni1 N3 90.95(8) . . ?
C47 C48 C49 115.9(5) . . ?
C48 C49 C50 117.8(4) . . ?
C51 C50 C49 115.9(4) . . ?
C54 C53 C52 113.0(4) . . ?
C55 C54 C53 114.7(3) . . ?
C54 C55 C56 115.1(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT213_CF3L2Ni             
;
PROBLEM: Atom F3B             has ADP max/min Ratio .....        4.9 prolat
RESPONSE: Due to disorder in CF3 group modelled over two positions.
;
_vrf_PLAT410_CF3L2Ni             
;
PROBLEM: Short Intra H...H Contact  H34      ..H44      .       1.87 Ang.  
RESPONSE: Due to the nature of the ligand geometry.
;


####################################################################### 
# 
# 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_(ClL)2Ni
_database_code_depnum_ccdc_archive 'CCDC 2044312'
loop_
_audit_author_name
_audit_author_address
'David Herbert'
;University of Manitoba
Canada
;
_audit_update_record             
;
2020-11-13 deposited with the CCDC.	2021-01-07 downloaded from the CCDC.
;
_audit_creation_date             2020-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H26 Cl2 N6 Ni'
_chemical_formula_sum            'C44 H26 Cl2 N6 Ni'
_chemical_formula_weight         768.32
_chemical_melting_point          ?
# end Validation Reply Form
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   20.2979(9)
_cell_length_b                   20.2979(9)
_cell_length_c                   39.0458(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     16087.1(16)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9699
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.68
_cell_measurement_theta_min      2.52
_shelx_estimated_absorpt_T_max   0.914
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    0.653
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.0844 before and 0.0712 after correction.
The Ratio of minimum to maximum transmission is 0.8440.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.269
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6304
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0960
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            183624
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.262
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Quest ECO CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5513
_reflns_number_total             7058
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7058
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0592
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²+57.1600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1284
_refine_ls_wR_factor_ref         0.1390
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C5(H5), C6(H6), C11(H11), C13(H13), C14(H14),
 C15(H15), C16(H16), C20(H20), C21(H21), C22(H22), C23(H23), C25(H25), C26(H26),
  C27(H27), C28(H28), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38),
 C42(H42), C43(H43), C44(H44)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.28805(18) 0.24256(18) 0.57395(9) 0.0447(9) Uani 1 1 d . . . . .
H1 H 0.273517 0.274657 0.557936 0.054 Uiso 1 1 calc R . . . .
C2 C 0.27643(19) 0.17498(18) 0.56618(10) 0.0486(10) Uani 1 1 d . . . . .
C3 C 0.2433(2) 0.1560(2) 0.53618(11) 0.0572(11) Uani 1 1 d . . . . .
H3 H 0.229541 0.188365 0.520103 0.069 Uiso 1 1 calc R . . . .
C4 C 0.2307(2) 0.0906(2) 0.53020(14) 0.0703(14) Uani 1 1 d . . . . .
H4 H 0.208335 0.077233 0.510001 0.084 Uiso 1 1 calc R . . . .
C5 C 0.2513(3) 0.0440(2) 0.55418(17) 0.0799(17) Uani 1 1 d . . . . .
H5 H 0.241893 -0.001224 0.550231 0.096 Uiso 1 1 calc R . . . .
C6 C 0.2847(3) 0.0615(2) 0.58318(16) 0.0747(15) Uani 1 1 d . . . . .
H6 H 0.298861 0.028468 0.598765 0.090 Uiso 1 1 calc R . . . .
C7 C 0.2981(2) 0.1280(2) 0.59008(12) 0.0567(11) Uani 1 1 d . . . . .
C8 C 0.3332(2) 0.1501(2) 0.62002(12) 0.0601(12) Uani 1 1 d . . . . .
C9 C 0.34083(19) 0.2184(2) 0.62510(10) 0.0504(10) Uani 1 1 d . . . . .
C10 C 0.3734(2) 0.2456(3) 0.65449(10) 0.0615(12) Uani 1 1 d . . . . .
C11 C 0.4050(2) 0.2012(3) 0.67632(13) 0.0863(18) Uani 1 1 d . . . . .
H11 H 0.431450 0.216725 0.694694 0.104 Uiso 1 1 calc R . . . .
C12 C 0.3974(3) 0.1344(4) 0.67089(16) 0.096(2) Uani 1 1 d . . . . .
C13 C 0.3621(3) 0.1075(3) 0.64473(16) 0.0828(18) Uani 1 1 d . . . . .
H13 H 0.356899 0.061136 0.643007 0.099 Uiso 1 1 calc R . . . .
C14 C 0.3601(2) 0.5026(3) 0.63926(15) 0.0755(15) Uani 1 1 d . . . . .
H14 H 0.345993 0.515547 0.617061 0.091 Uiso 1 1 calc R . . . .
C15 C 0.3752(3) 0.5518(3) 0.6639(2) 0.104(2) Uani 1 1 d . . . . .
H15 H 0.373092 0.597185 0.657926 0.124 Uiso 1 1 calc R . . . .
C16 C 0.3925(3) 0.5333(5) 0.6957(2) 0.131(4) Uani 1 1 d . . . . .
H16 H 0.401746 0.565918 0.712456 0.157 Uiso 1 1 calc R . . . .
C17 C 0.3970(2) 0.4678(5) 0.70420(16) 0.105(3) Uani 1 1 d . . . . .
C18 C 0.3836(2) 0.4198(3) 0.67833(12) 0.0742(16) Uani 1 1 d . . . . .
C19 C 0.3868(2) 0.3505(4) 0.68435(11) 0.0781(17) Uani 1 1 d . . . . .
C20 C 0.3988(3) 0.3311(4) 0.71827(12) 0.118(3) Uani 1 1 d . . . . .
H20 H 0.398781 0.285663 0.724112 0.141 Uiso 1 1 calc R . . . .
C21 C 0.4109(4) 0.3793(7) 0.74388(18) 0.162(6) Uani 1 1 d . . . . .
H21 H 0.420434 0.364997 0.766518 0.195 Uiso 1 1 calc R . . . .
C22 C 0.4096(4) 0.4424(7) 0.7376(2) 0.159(5) Uani 1 1 d . . . . .
H22 H 0.417200 0.472365 0.755839 0.191 Uiso 1 1 calc R . . . .
C23 C 0.21385(17) 0.34646(16) 0.66051(9) 0.0380(8) Uani 1 1 d . . . . .
H23 H 0.242851 0.328750 0.677239 0.046 Uiso 1 1 calc R . . . .
C24 C 0.14524(17) 0.34702(17) 0.66789(9) 0.0380(8) Uani 1 1 d . . . . .
C25 C 0.12020(19) 0.32022(19) 0.69839(9) 0.0468(9) Uani 1 1 d . . . . .
H25 H 0.149560 0.302927 0.715068 0.056 Uiso 1 1 calc R . . . .
C26 C 0.0543(2) 0.3189(2) 0.70417(10) 0.0551(10) Uani 1 1 d . . . . .
H26 H 0.037418 0.300801 0.724832 0.066 Uiso 1 1 calc R . . . .
C27 C 0.0111(2) 0.3444(2) 0.67939(11) 0.0589(11) Uani 1 1 d . . . . .
H27 H -0.035035 0.342521 0.683231 0.071 Uiso 1 1 calc R . . . .
C28 C 0.03431(18) 0.3718(2) 0.65002(10) 0.0486(9) Uani 1 1 d . . . . .
H28 H 0.004151 0.389251 0.633786 0.058 Uiso 1 1 calc R . . . .
C29 C 0.10230(16) 0.37456(16) 0.64330(9) 0.0353(8) Uani 1 1 d . . . . .
C30 C 0.13014(16) 0.40260(16) 0.61269(8) 0.0346(7) Uani 1 1 d . . . . .
C31 C 0.19897(15) 0.39746(15) 0.60784(8) 0.0323(7) Uani 1 1 d . . . . .
C32 C 0.23159(16) 0.42187(16) 0.57733(9) 0.0347(7) Uani 1 1 d . . . . .
C33 C 0.19107(17) 0.45365(18) 0.55362(9) 0.0430(9) Uani 1 1 d . . . . .
H33 H 0.209620 0.471924 0.533404 0.052 Uiso 1 1 calc R . . . .
C34 C 0.12341(18) 0.45869(18) 0.55949(10) 0.0445(9) Uani 1 1 d . . . . .
C35 C 0.09218(17) 0.43411(17) 0.58739(9) 0.0402(8) Uani 1 1 d . . . . .
H35 H 0.045775 0.438079 0.589804 0.048 Uiso 1 1 calc R . . . .
C36 C 0.4767(2) 0.3389(2) 0.59069(11) 0.0644(12) Uani 1 1 d . . . . .
H36 H 0.484424 0.317111 0.611857 0.077 Uiso 1 1 calc R . . . .
C37 C 0.5281(2) 0.3424(3) 0.56691(12) 0.0755(15) Uani 1 1 d . . . . .
H37 H 0.569410 0.322328 0.571602 0.091 Uiso 1 1 calc R . . . .
C38 C 0.5181(2) 0.3745(3) 0.53744(13) 0.0756(15) Uani 1 1 d . . . . .
H38 H 0.552926 0.377944 0.521300 0.091 Uiso 1 1 calc R . . . .
C39 C 0.45648(18) 0.4032(2) 0.53005(11) 0.0568(11) Uani 1 1 d . . . . .
C40 C 0.40612(17) 0.39632(19) 0.55496(9) 0.0441(9) Uani 1 1 d . . . . .
C41 C 0.34056(17) 0.42272(17) 0.54969(9) 0.0398(8) Uani 1 1 d . . . . .
C42 C 0.33208(19) 0.4572(2) 0.51949(11) 0.0556(11) Uani 1 1 d . . . . .
H42 H 0.290470 0.476778 0.514947 0.067 Uiso 1 1 calc R . . . .
C43 C 0.3826(2) 0.4644(3) 0.49538(12) 0.0694(13) Uani 1 1 d . . . . .
H43 H 0.373928 0.488658 0.475071 0.083 Uiso 1 1 calc R . . . .
C44 C 0.4433(2) 0.4380(3) 0.49986(12) 0.0703(14) Uani 1 1 d . . . . .
H44 H 0.476322 0.442988 0.482818 0.084 Uiso 1 1 calc R . . . .
Cl1 Cl 0.43569(9) 0.08225(11) 0.70007(6) 0.1528(10) Uani 1 1 d . . . . .
Cl2 Cl 0.07632(5) 0.49864(6) 0.52819(3) 0.0656(3) Uani 1 1 d . . . . .
N1 N 0.31704(14) 0.26292(15) 0.60136(7) 0.0420(7) Uani 1 1 d . . . . .
N2 N 0.37230(16) 0.3121(2) 0.65648(8) 0.0592(10) Uani 1 1 d . . . . .
N3 N 0.36517(15) 0.4396(2) 0.64643(9) 0.0593(10) Uani 1 1 d . . . . .
N4 N 0.23921(13) 0.36875(13) 0.63222(7) 0.0355(6) Uani 1 1 d . . . . .
N5 N 0.29726(13) 0.40909(14) 0.57584(7) 0.0367(6) Uani 1 1 d . . . . .
N6 N 0.41776(14) 0.36442(16) 0.58503(8) 0.0478(8) Uani 1 1 d . . . . .
Ni1 Ni 0.33570(2) 0.36010(2) 0.61600(2) 0.04108(15) 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 C2 1.425(5) . ?
C1 N1 1.289(5) . ?
C2 C3 1.405(6) . ?
C2 C7 1.406(6) . ?
C3 C4 1.372(6) . ?
C4 C5 1.395(7) . ?
C5 C6 1.367(8) . ?
C6 C7 1.402(6) . ?
C7 C8 1.441(7) . ?
C8 C9 1.408(6) . ?
C8 C13 1.422(6) . ?
C9 C10 1.436(6) . ?
C9 N1 1.382(4) . ?
C10 C11 1.397(6) . ?
C10 N2 1.350(6) . ?
C11 C12 1.381(9) . ?
C12 C13 1.361(9) . ?
C12 Cl1 1.739(5) . ?
C14 C15 1.419(7) . ?
C14 N3 1.314(6) . ?
C15 C16 1.345(11) . ?
C16 C17 1.374(11) . ?
C17 C18 1.429(8) . ?
C17 C22 1.425(12) . ?
C18 C19 1.427(8) . ?
C18 N3 1.361(6) . ?
C19 C20 1.403(7) . ?
C19 N2 1.371(6) . ?
C20 C21 1.421(12) . ?
C21 C22 1.304(16) . ?
C23 C24 1.422(5) . ?
C23 N4 1.300(4) . ?
C24 C25 1.404(5) . ?
C24 C29 1.412(5) . ?
C25 C26 1.358(5) . ?
C26 C27 1.404(6) . ?
C27 C28 1.358(6) . ?
C28 C29 1.406(5) . ?
C29 C30 1.440(5) . ?
C30 C31 1.414(4) . ?
C30 C35 1.407(5) . ?
C31 C32 1.450(5) . ?
C31 N4 1.383(4) . ?
C32 C33 1.396(5) . ?
C32 N5 1.359(4) . ?
C33 C34 1.396(5) . ?
C34 C35 1.356(5) . ?
C34 Cl2 1.751(4) . ?
C36 C37 1.399(6) . ?
C36 N6 1.322(5) . ?
C37 C38 1.338(6) . ?
C38 C39 1.410(6) . ?
C39 C40 1.418(5) . ?
C39 C44 1.400(6) . ?
C40 C41 1.449(5) . ?
C40 N6 1.362(5) . ?
C41 C42 1.382(5) . ?
C41 N5 1.375(4) . ?
C42 C43 1.399(6) . ?
C43 C44 1.356(6) . ?
N1 Ni1 2.088(3) . ?
N2 Ni1 2.000(3) . ?
N3 Ni1 2.091(4) . ?
N4 Ni1 2.066(3) . ?
N5 Ni1 2.014(3) . ?
N6 Ni1 2.060(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 124.1(3) . . ?
C3 C2 C1 121.4(4) . . ?
C3 C2 C7 121.2(4) . . ?
C7 C2 C1 117.4(4) . . ?
C4 C3 C2 119.7(4) . . ?
C3 C4 C5 119.1(5) . . ?
C6 C5 C4 121.9(5) . . ?
C5 C6 C7 120.4(5) . . ?
C2 C7 C8 118.8(4) . . ?
C6 C7 C2 117.7(5) . . ?
C6 C7 C8 123.5(4) . . ?
C9 C8 C7 118.4(3) . . ?
C9 C8 C13 117.2(5) . . ?
C13 C8 C7 124.4(5) . . ?
C8 C9 C10 122.9(4) . . ?
N1 C9 C8 120.7(4) . . ?
N1 C9 C10 116.4(4) . . ?
C11 C10 C9 116.7(5) . . ?
N2 C10 C9 115.0(3) . . ?
N2 C10 C11 128.1(5) . . ?
C12 C11 C10 119.3(6) . . ?
C11 C12 Cl1 116.5(6) . . ?
C13 C12 C11 124.6(5) . . ?
C13 C12 Cl1 118.9(6) . . ?
C12 C13 C8 118.9(5) . . ?
N3 C14 C15 121.6(6) . . ?
C16 C15 C14 119.0(7) . . ?
C15 C16 C17 120.8(6) . . ?
C16 C17 C18 118.4(7) . . ?
C16 C17 C22 125.7(8) . . ?
C22 C17 C18 115.7(9) . . ?
C19 C18 C17 123.1(6) . . ?
N3 C18 C17 119.9(6) . . ?
N3 C18 C19 117.0(4) . . ?
C20 C19 C18 116.1(6) . . ?
N2 C19 C18 114.9(4) . . ?
N2 C19 C20 128.8(7) . . ?
C19 C20 C21 120.1(8) . . ?
C22 C21 C20 122.7(8) . . ?
C21 C22 C17 122.1(9) . . ?
N4 C23 C24 123.9(3) . . ?
C25 C24 C23 121.5(3) . . ?
C25 C24 C29 120.4(3) . . ?
C29 C24 C23 118.0(3) . . ?
C26 C25 C24 120.4(4) . . ?
C25 C26 C27 119.5(4) . . ?
C28 C27 C26 121.1(4) . . ?
C27 C28 C29 120.9(4) . . ?
C24 C29 C30 118.6(3) . . ?
C28 C29 C24 117.6(3) . . ?
C28 C29 C30 123.8(3) . . ?
C31 C30 C29 118.0(3) . . ?
C35 C30 C29 123.2(3) . . ?
C35 C30 C31 118.7(3) . . ?
C30 C31 C32 122.4(3) . . ?
N4 C31 C30 121.5(3) . . ?
N4 C31 C32 116.1(3) . . ?
C33 C32 C31 115.7(3) . . ?
N5 C32 C31 114.7(3) . . ?
N5 C32 C33 129.6(3) . . ?
C34 C33 C32 120.3(3) . . ?
C33 C34 Cl2 117.2(3) . . ?
C35 C34 C33 124.4(3) . . ?
C35 C34 Cl2 118.4(3) . . ?
C34 C35 C30 118.4(3) . . ?
N6 C36 C37 122.9(4) . . ?
C38 C37 C36 118.8(4) . . ?
C37 C38 C39 120.8(4) . . ?
C38 C39 C40 117.3(4) . . ?
C44 C39 C38 123.4(4) . . ?
C44 C39 C40 119.3(4) . . ?
C39 C40 C41 121.9(3) . . ?
N6 C40 C39 120.9(3) . . ?
N6 C40 C41 117.2(3) . . ?
C42 C41 C40 115.0(3) . . ?
N5 C41 C40 114.0(3) . . ?
N5 C41 C42 131.0(3) . . ?
C41 C42 C43 122.4(4) . . ?
C44 C43 C42 122.6(4) . . ?
C43 C44 C39 118.8(4) . . ?
C1 N1 C9 120.4(3) . . ?
C1 N1 Ni1 127.8(2) . . ?
C9 N1 Ni1 111.8(3) . . ?
C10 N2 C19 127.6(4) . . ?
C10 N2 Ni1 116.6(3) . . ?
C19 N2 Ni1 115.4(4) . . ?
C14 N3 C18 120.2(4) . . ?
C14 N3 Ni1 127.4(3) . . ?
C18 N3 Ni1 111.8(4) . . ?
C23 N4 C31 119.8(3) . . ?
C23 N4 Ni1 127.3(2) . . ?
C31 N4 Ni1 112.6(2) . . ?
C32 N5 C41 128.3(3) . . ?
C32 N5 Ni1 116.1(2) . . ?
C41 N5 Ni1 115.5(2) . . ?
C36 N6 C40 119.2(3) . . ?
C36 N6 Ni1 128.1(3) . . ?
C40 N6 Ni1 112.7(2) . . ?
N1 Ni1 N3 159.41(14) . . ?
N2 Ni1 N1 79.81(14) . . ?
N2 Ni1 N3 79.68(17) . . ?
N2 Ni1 N4 98.71(12) . . ?
N2 Ni1 N5 178.83(13) . . ?
N2 Ni1 N6 100.61(13) . . ?
N4 Ni1 N1 89.55(11) . . ?
N4 Ni1 N3 91.81(11) . . ?
N5 Ni1 N1 100.54(11) . . ?
N5 Ni1 N3 99.94(14) . . ?
N5 Ni1 N4 80.18(11) . . ?
N5 Ni1 N6 80.51(11) . . ?
N6 Ni1 N1 91.50(12) . . ?
N6 Ni1 N3 93.98(13) . . ?
N6 Ni1 N4 160.52(11) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.250 0.125 898.6 215.3 ?
2 0.000 -0.250 0.875 898.6 215.3 ?
3 0.500 0.250 0.375 898.6 215.3 ?
4 0.500 0.750 0.625 898.6 215.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
# start Validation Reply Form
_vrf_PLAT410_ClL2Ni              
;
PROBLEM: Short Intra H...H Contact  H33      ..H42      .       1.80 Ang.  
RESPONSE: Due to the nature of the ligand geometry.
;


