# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_v191017_cotdimer3_a
_database_code_depnum_ccdc_archive 'CCDC 1991855'
loop_
_audit_author_name
_audit_author_address
'Hiroshi Shinokubo'
;Nagoya University
Japan
;
_audit_update_record             
;
2020-03-21 deposited with the CCDC.	2020-05-12 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 H28 N4 Ni, 2(C2 H2 Cl4)'
_chemical_formula_sum            'C40 H32 Cl8 N4 Ni'
_chemical_formula_weight         911.00

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ni Ni 0.3393 1.1124 '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'

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

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

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

_cell_length_a                   17.4782(4)
_cell_length_b                   12.6007(2)
_cell_length_c                   17.9057(3)
_cell_angle_alpha                90
_cell_angle_beta                 98.164(2)
_cell_angle_gamma                90
_cell_volume                     3903.54(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    20847
_cell_measurement_theta_min      2.0060
_cell_measurement_theta_max      31.2060

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.054
_exptl_absorpt_coefficient_mu    1.081
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.67293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_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      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            35794
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.999
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             10822
_reflns_number_gt                8740
_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       'RIGAKU CrystalClear'
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_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)+(0.0858P)²+3.9588P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10822
_refine_ls_number_parameters     552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0536
_refine_ls_wR_factor_ref         0.1588
_refine_ls_wR_factor_gt          0.1479
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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 0.39706(13) 0.43688(19) 0.29870(12) 0.0275(4) Uani 1 1 d . . . . .
C2 C 0.47823(13) 0.43002(17) 0.31500(11) 0.0251(4) Uani 1 1 d . . . . .
H1 H 0.511570 0.411439 0.281033 0.030 Uiso 1 1 calc R U . . .
C3 C 0.50035(12) 0.45630(17) 0.39203(11) 0.0233(4) Uani 1 1 d . . . . .
C4 C 0.43015(13) 0.47953(18) 0.42108(12) 0.0256(4) Uani 1 1 d . . . . .
C5 C 0.39818(13) 0.51255(18) 0.49015(11) 0.0248(4) Uani 1 1 d . . . . .
C6 C 0.42212(12) 0.54295(17) 0.56841(11) 0.0227(4) Uani 1 1 d . . . . .
C7 C 0.35449(12) 0.56883(17) 0.59718(12) 0.0250(4) Uani 1 1 d . . . . .
H2 H 0.351549 0.591438 0.646137 0.030 Uiso 1 1 calc R U . . .
C8 C 0.29014(13) 0.55478(18) 0.53867(12) 0.0263(4) Uani 1 1 d . . . . .
C9 C 0.21022(13) 0.56885(18) 0.53489(12) 0.0269(4) Uani 1 1 d . . . . .
C10 C 0.15575(13) 0.55123(19) 0.46702(13) 0.0291(4) Uani 1 1 d . . . . .
C11 C 0.07419(14) 0.5535(2) 0.45083(14) 0.0331(5) Uani 1 1 d . . . . .
H3 H 0.040304 0.569544 0.484846 0.040 Uiso 1 1 calc R U . . .
C12 C 0.05333(14) 0.5275(2) 0.37450(15) 0.0345(5) Uani 1 1 d . . . . .
H4 H 0.003363 0.522576 0.348752 0.041 Uiso 1 1 calc R U . . .
C13 C 0.12233(14) 0.5102(2) 0.34426(14) 0.0318(5) Uani 1 1 d . . . . .
C14 C 0.15473(14) 0.4778(2) 0.27488(13) 0.0318(5) Uani 1 1 d . . . . .
C15 C 0.13184(15) 0.4487(2) 0.19708(13) 0.0342(5) Uani 1 1 d . . . . .
H5 H 0.081657 0.447214 0.171532 0.041 Uiso 1 1 calc R U . . .
C16 C 0.19812(14) 0.4237(2) 0.16768(13) 0.0325(5) Uani 1 1 d . . . . .
H6 H 0.200790 0.402193 0.118426 0.039 Uiso 1 1 calc R U . . .
C17 C 0.26287(14) 0.4366(2) 0.22684(12) 0.0302(5) Uani 1 1 d . . . . .
C18 C 0.34259(13) 0.42180(19) 0.23040(12) 0.0280(4) Uani 1 1 d . . . . .
C19 C 0.17744(12) 0.60326(19) 0.60378(12) 0.0282(4) Uani 1 1 d . . . . .
C20 C 0.15769(14) 0.7102(2) 0.61167(15) 0.0353(5) Uani 1 1 d . . . . .
C21 C 0.12573(16) 0.7402(2) 0.67598(16) 0.0420(6) Uani 1 1 d . . . . .
H7 H 0.113638 0.811235 0.682359 0.050 Uiso 1 1 calc R U . . .
C22 C 0.11155(15) 0.6671(2) 0.73057(15) 0.0389(6) Uani 1 1 d . . . . .
C23 C 0.13093(14) 0.5627(2) 0.72098(13) 0.0348(5) Uani 1 1 d . . . . .
H8 H 0.121895 0.513103 0.757210 0.042 Uiso 1 1 calc R U . . .
C24 C 0.16396(14) 0.5288(2) 0.65809(13) 0.0310(5) Uani 1 1 d . . . . .
C25 C 0.1704(2) 0.7918(2) 0.55270(19) 0.0486(7) Uani 1 1 d . . . . .
H9 H 0.153559 0.860143 0.567662 0.073 Uiso 1 1 calc R U . . .
H10 H 0.224382 0.794907 0.547903 0.073 Uiso 1 1 calc R U . . .
H11 H 0.141373 0.772292 0.505108 0.073 Uiso 1 1 calc R U . . .
C26 C 0.0751(2) 0.7018(3) 0.79821(18) 0.0530(8) Uani 1 1 d . . . . .
H12 H 0.065613 0.776858 0.795465 0.080 Uiso 1 1 calc R U . . .
H13 H 0.027053 0.664912 0.798541 0.080 Uiso 1 1 calc R U . . .
H14 H 0.109328 0.685727 0.843576 0.080 Uiso 1 1 calc R U . . .
C27 C 0.1827(2) 0.4130(2) 0.65026(17) 0.0482(7) Uani 1 1 d . . . . .
H15 H 0.169437 0.374599 0.692937 0.072 Uiso 1 1 calc R U . . .
H16 H 0.153668 0.385396 0.604871 0.072 Uiso 1 1 calc R U . . .
H17 H 0.236958 0.405073 0.647992 0.072 Uiso 1 1 calc R U . . .
C28 C 0.37323(13) 0.39023(19) 0.16006(12) 0.0274(4) Uani 1 1 d . . . . .
C29 C 0.38209(15) 0.4672(2) 0.10553(13) 0.0323(5) Uani 1 1 d . . . . .
C30 C 0.40541(16) 0.4360(2) 0.03790(13) 0.0342(5) Uani 1 1 d . . . . .
H18 H 0.411012 0.487050 0.001576 0.041 Uiso 1 1 calc R U . . .
C31 C 0.42046(18) 0.3313(2) 0.02319(14) 0.0405(6) Uani 1 1 d . . . . .
C32 C 0.4148(2) 0.2566(2) 0.07902(16) 0.0470(7) Uani 1 1 d . . . . .
H19 H 0.426684 0.186109 0.070245 0.056 Uiso 1 1 calc R U . . .
C33 C 0.39190(17) 0.2842(2) 0.14805(14) 0.0368(5) Uani 1 1 d . . . . .
C34 C 0.3689(2) 0.5835(2) 0.11992(16) 0.0500(7) Uani 1 1 d . . . . .
H20 H 0.353082 0.591899 0.168792 0.075 Uiso 1 1 calc R U . . .
H21 H 0.415895 0.622117 0.118088 0.075 Uiso 1 1 calc R U . . .
H22 H 0.329196 0.610287 0.082023 0.075 Uiso 1 1 calc R U . . .
C35 C 0.4422(2) 0.2990(3) -0.05254(17) 0.0580(9) Uani 1 1 d . . . . .
H23 H 0.450636 0.223727 -0.053121 0.087 Uiso 1 1 calc R U . . .
H24 H 0.401137 0.317607 -0.091812 0.087 Uiso 1 1 calc R U . . .
H25 H 0.488657 0.335175 -0.060677 0.087 Uiso 1 1 calc R U . . .
C36 C 0.3893(2) 0.2008(2) 0.20819(17) 0.0522(8) Uani 1 1 d . . . . .
H26 H 0.372498 0.232548 0.251794 0.078 Uiso 1 1 calc R U . . .
H27 H 0.353860 0.145699 0.189164 0.078 Uiso 1 1 calc R U . . .
H28 H 0.439937 0.171035 0.221832 0.078 Uiso 1 1 calc R U . . .
N1 N 0.37112(11) 0.46638(18) 0.36406(10) 0.0298(4) Uani 1 1 d . . . . .
N2 N 0.32144(11) 0.52056(17) 0.47625(10) 0.0286(4) Uani 1 1 d . . . . .
N3 N 0.18159(12) 0.52549(18) 0.40105(11) 0.0323(4) Uani 1 1 d . . . . .
N4 N 0.23099(12) 0.47022(18) 0.28857(11) 0.0322(4) Uani 1 1 d . . . . .
Ni1 Ni 0.27640(2) 0.49536(3) 0.38258(2) 0.02973(10) Uani 1 1 d . . . . .
C37 C 0.1291(2) 0.2499(3) 0.42153(16) 0.0529(8) Uani 1 1 d . . . . .
H29 H 0.117518 0.325464 0.426696 0.063 Uiso 0.79(2) 1 calc R U P A 1
H30 H 0.121147 0.326262 0.427630 0.063 Uiso 0.21(2) 1 calc R U P A 2
C38 C 0.0619(2) 0.1878(3) 0.44404(18) 0.0555(8) Uani 1 1 d . . . . .
H31 H 0.015177 0.206913 0.409653 0.067 Uiso 0.79(2) 1 calc R U P A 1
H32 H 0.016181 0.210094 0.409411 0.067 Uiso 0.21(2) 1 calc R U P A 2
C39 C 0.3028(2) 0.8924(4) 0.3315(2) 0.0679(11) Uani 1 1 d . . . . .
H33 H 0.272044 0.894750 0.281252 0.082 Uiso 0.587(15) 1 calc R U P B 1
H34 H 0.266446 0.891675 0.284431 0.082 Uiso 0.413(15) 1 calc R U P B 3
C40 C 0.3201(3) 0.7803(3) 0.3518(2) 0.0696(11) Uani 1 1 d . . . . .
H35 H 0.271626 0.744340 0.357886 0.084 Uiso 0.587(15) 1 calc R U P B 1
H36 H 0.271064 0.741818 0.349418 0.084 Uiso 0.413(15) 1 calc R U P B 3
Cl1 Cl 0.2194(2) 0.2241(3) 0.4792(2) 0.0485(7) Uani 0.79(2) 1 d . . P A 1
Cl2 Cl 0.13460(15) 0.2262(2) 0.32621(17) 0.0601(9) Uani 0.79(2) 1 d . . P A 1
Cl3 Cl 0.0747(2) 0.0498(2) 0.4395(3) 0.0663(10) Uani 0.79(2) 1 d . . P A 1
Cl4 Cl 0.04694(19) 0.2204(4) 0.53762(15) 0.0540(7) Uani 0.79(2) 1 d . . P A 1
Cl5 Cl 0.2508(2) 0.9582(5) 0.3963(2) 0.0852(14) Uani 0.587(15) 1 d . . P B 1
Cl6 Cl 0.3929(6) 0.9607(7) 0.3280(5) 0.0668(16) Uani 0.587(15) 1 d . . P B 1
Cl7 Cl 0.3852(5) 0.7696(4) 0.4388(2) 0.0888(15) Uani 0.587(15) 1 d . . P B 1
Cl8 Cl 0.35874(18) 0.7208(3) 0.27632(17) 0.0610(10) Uani 0.587(15) 1 d . . P B
1
Cl1A Cl 0.2107(10) 0.2129(13) 0.4695(10) 0.076(5) Uani 0.21(2) 1 d . . P A 2
Cl2A Cl 0.1299(13) 0.2159(14) 0.3182(9) 0.145(11) Uani 0.21(2) 1 d . . P A 2
Cl3A Cl 0.0698(5) 0.0503(9) 0.4320(8) 0.057(3) Uani 0.21(2) 1 d . . P A 2
Cl4A Cl 0.0499(11) 0.238(2) 0.5324(10) 0.092(6) Uani 0.21(2) 1 d . . P A 2
Cl5A Cl 0.2476(4) 0.9294(8) 0.4060(4) 0.107(2) Uani 0.413(15) 1 d . . P B 3
Cl6A Cl 0.3716(8) 0.9736(9) 0.3187(7) 0.0611(19) Uani 0.413(15) 1 d . . P B 3
Cl7A Cl 0.3676(5) 0.7691(5) 0.4389(3) 0.0687(17) Uani 0.413(15) 1 d . . P B 3
Cl8A Cl 0.3713(9) 0.7292(7) 0.2807(5) 0.180(6) Uani 0.413(15) 1 d . . P B 3


_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 1.365(3) . ?
C1 C2 1.410(3) . ?
C1 C18 1.452(3) . ?
C2 C3 1.418(3) . ?
C2 H1 0.9300 . ?
C3 C4 1.429(3) . ?
C3 C6 1.437(3) 3_666 ?
C4 N1 1.355(3) . ?
C4 C5 1.487(3) . ?
C5 N2 1.333(3) . ?
C5 C6 1.456(3) . ?
C6 C7 1.394(3) . ?
C7 C8 1.435(3) . ?
C7 H2 0.9300 . ?
C8 N2 1.381(3) . ?
C8 C9 1.400(3) . ?
C9 C10 1.450(3) . ?
C9 C19 1.496(3) . ?
C10 N3 1.362(3) . ?
C10 C11 1.414(3) . ?
C11 C12 1.402(4) . ?
C11 H3 0.9300 . ?
C12 C13 1.407(3) . ?
C12 H4 0.9300 . ?
C13 N3 1.358(3) . ?
C13 C14 1.494(3) . ?
C14 N4 1.324(3) . ?
C14 C15 1.441(3) . ?
C15 C16 1.375(4) . ?
C15 H5 0.9300 . ?
C16 C17 1.445(3) . ?
C16 H6 0.9300 . ?
C17 N4 1.374(3) . ?
C17 C18 1.398(3) . ?
C18 C28 1.491(3) . ?
C19 C24 1.395(3) . ?
C19 C20 1.403(3) . ?
C20 C21 1.401(3) . ?
C20 C25 1.513(4) . ?
C21 C22 1.391(4) . ?
C21 H7 0.9300 . ?
C22 C23 1.376(4) . ?
C22 C26 1.511(3) . ?
C23 C24 1.403(3) . ?
C23 H8 0.9300 . ?
C24 C27 1.507(4) . ?
C25 H9 0.9600 . ?
C25 H10 0.9600 . ?
C25 H11 0.9600 . ?
C26 H12 0.9600 . ?
C26 H13 0.9600 . ?
C26 H14 0.9600 . ?
C27 H15 0.9600 . ?
C27 H16 0.9600 . ?
C27 H17 0.9600 . ?
C28 C33 1.399(3) . ?
C28 C29 1.401(3) . ?
C29 C30 1.388(3) . ?
C29 C34 1.511(4) . ?
C30 C31 1.378(4) . ?
C30 H18 0.9300 . ?
C31 C32 1.387(4) . ?
C31 C35 1.515(3) . ?
C32 C33 1.397(3) . ?
C32 H19 0.9300 . ?
C33 C36 1.510(4) . ?
C34 H20 0.9600 . ?
C34 H21 0.9600 . ?
C34 H22 0.9600 . ?
C35 H23 0.9600 . ?
C35 H24 0.9600 . ?
C35 H25 0.9600 . ?
C36 H26 0.9600 . ?
C36 H27 0.9600 . ?
C36 H28 0.9600 . ?
N1 Ni1 1.7721(19) . ?
N2 Ni1 1.7772(19) . ?
N3 Ni1 1.776(2) . ?
N4 Ni1 1.785(2) . ?
C37 C38 1.513(5) . ?
C37 Cl1A 1.625(18) . ?
C37 Cl2 1.749(4) . ?
C37 Cl1 1.789(6) . ?
C37 Cl2A 1.902(16) . ?
C37 H29 0.9800 . ?
C37 H30 0.9800 . ?
C38 Cl4A 1.746(16) . ?
C38 Cl3A 1.754(12) . ?
C38 Cl3 1.757(5) . ?
C38 Cl4 1.780(4) . ?
C38 H31 0.9800 . ?
C38 H32 0.9800 . ?
C39 C40 1.479(6) . ?
C39 Cl6A 1.620(15) . ?
C39 Cl5 1.777(4) . ?
C39 Cl6 1.803(11) . ?
C39 Cl5A 1.815(6) . ?
C39 H33 0.9800 . ?
C39 H34 0.9800 . ?
C40 Cl7A 1.666(8) . ?
C40 Cl8 1.762(5) . ?
C40 Cl8A 1.779(9) . ?
C40 Cl7 1.800(7) . ?
C40 H35 0.9800 . ?
C40 H36 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 106.62(18) . . ?
N1 C1 C18 120.0(2) . . ?
C2 C1 C18 133.36(19) . . ?
C1 C2 C3 108.32(18) . . ?
C1 C2 H1 125.8 . . ?
C3 C2 H1 125.8 . . ?
C2 C3 C4 105.81(18) . . ?
C2 C3 C6 126.07(19) . 3_666 ?
C4 C3 C6 128.12(18) . 3_666 ?
N1 C4 C3 107.57(18) . . ?
N1 C4 C5 108.97(18) . . ?
C3 C4 C5 143.5(2) . . ?
N2 C5 C6 107.69(18) . . ?
N2 C5 C4 110.66(18) . . ?
C6 C5 C4 141.6(2) . . ?
C7 C6 C3 127.32(18) . 3_666 ?
C7 C6 C5 105.94(18) . . ?
C3 C6 C5 126.73(18) 3_666 . ?
C6 C7 C8 108.62(18) . . ?
C6 C7 H2 125.7 . . ?
C8 C7 H2 125.7 . . ?
N2 C8 C9 120.5(2) . . ?
N2 C8 C7 105.66(18) . . ?
C9 C8 C7 133.85(19) . . ?
C8 C9 C10 123.56(19) . . ?
C8 C9 C19 119.54(19) . . ?
C10 C9 C19 116.90(19) . . ?
N3 C10 C11 106.0(2) . . ?
N3 C10 C9 120.3(2) . . ?
C11 C10 C9 133.7(2) . . ?
C12 C11 C10 108.1(2) . . ?
C12 C11 H3 126.0 . . ?
C10 C11 H3 126.0 . . ?
C11 C12 C13 107.0(2) . . ?
C11 C12 H4 126.5 . . ?
C13 C12 H4 126.5 . . ?
N3 C13 C12 107.1(2) . . ?
N3 C13 C14 108.8(2) . . ?
C12 C13 C14 144.0(2) . . ?
N4 C14 C15 107.1(2) . . ?
N4 C14 C13 110.9(2) . . ?
C15 C14 C13 142.0(2) . . ?
C16 C15 C14 107.2(2) . . ?
C16 C15 H5 126.4 . . ?
C14 C15 H5 126.4 . . ?
C15 C16 C17 107.9(2) . . ?
C15 C16 H6 126.0 . . ?
C17 C16 H6 126.0 . . ?
N4 C17 C18 121.3(2) . . ?
N4 C17 C16 105.0(2) . . ?
C18 C17 C16 133.6(2) . . ?
C17 C18 C1 123.43(19) . . ?
C17 C18 C28 118.18(19) . . ?
C1 C18 C28 118.4(2) . . ?
C24 C19 C20 120.5(2) . . ?
C24 C19 C9 120.1(2) . . ?
C20 C19 C9 119.3(2) . . ?
C19 C20 C21 118.3(2) . . ?
C19 C20 C25 121.3(2) . . ?
C21 C20 C25 120.3(2) . . ?
C22 C21 C20 122.0(3) . . ?
C22 C21 H7 119.0 . . ?
C20 C21 H7 119.0 . . ?
C23 C22 C21 118.3(2) . . ?
C23 C22 C26 121.1(3) . . ?
C21 C22 C26 120.6(3) . . ?
C22 C23 C24 121.9(2) . . ?
C22 C23 H8 119.1 . . ?
C24 C23 H8 119.1 . . ?
C19 C24 C23 119.0(2) . . ?
C19 C24 C27 121.7(2) . . ?
C23 C24 C27 119.3(2) . . ?
C20 C25 H9 109.5 . . ?
C20 C25 H10 109.5 . . ?
H9 C25 H10 109.5 . . ?
C20 C25 H11 109.5 . . ?
H9 C25 H11 109.5 . . ?
H10 C25 H11 109.5 . . ?
C22 C26 H12 109.5 . . ?
C22 C26 H13 109.5 . . ?
H12 C26 H13 109.5 . . ?
C22 C26 H14 109.5 . . ?
H12 C26 H14 109.5 . . ?
H13 C26 H14 109.5 . . ?
C24 C27 H15 109.5 . . ?
C24 C27 H16 109.5 . . ?
H15 C27 H16 109.5 . . ?
C24 C27 H17 109.5 . . ?
H15 C27 H17 109.5 . . ?
H16 C27 H17 109.5 . . ?
C33 C28 C29 120.2(2) . . ?
C33 C28 C18 120.3(2) . . ?
C29 C28 C18 119.5(2) . . ?
C30 C29 C28 119.1(2) . . ?
C30 C29 C34 119.7(2) . . ?
C28 C29 C34 121.2(2) . . ?
C31 C30 C29 121.7(2) . . ?
C31 C30 H18 119.1 . . ?
C29 C30 H18 119.1 . . ?
C30 C31 C32 118.5(2) . . ?
C30 C31 C35 120.5(2) . . ?
C32 C31 C35 121.0(3) . . ?
C31 C32 C33 121.8(2) . . ?
C31 C32 H19 119.1 . . ?
C33 C32 H19 119.1 . . ?
C32 C33 C28 118.5(2) . . ?
C32 C33 C36 119.9(2) . . ?
C28 C33 C36 121.6(2) . . ?
C29 C34 H20 109.5 . . ?
C29 C34 H21 109.5 . . ?
H20 C34 H21 109.5 . . ?
C29 C34 H22 109.5 . . ?
H20 C34 H22 109.5 . . ?
H21 C34 H22 109.5 . . ?
C31 C35 H23 109.5 . . ?
C31 C35 H24 109.5 . . ?
H23 C35 H24 109.5 . . ?
C31 C35 H25 109.5 . . ?
H23 C35 H25 109.5 . . ?
H24 C35 H25 109.5 . . ?
C33 C36 H26 109.5 . . ?
C33 C36 H27 109.5 . . ?
H26 C36 H27 109.5 . . ?
C33 C36 H28 109.5 . . ?
H26 C36 H28 109.5 . . ?
H27 C36 H28 109.5 . . ?
C4 N1 C1 111.68(19) . . ?
C4 N1 Ni1 117.75(15) . . ?
C1 N1 Ni1 130.48(16) . . ?
C5 N2 C8 112.10(18) . . ?
C5 N2 Ni1 117.51(15) . . ?
C8 N2 Ni1 130.25(16) . . ?
C13 N3 C10 111.8(2) . . ?
C13 N3 Ni1 117.57(16) . . ?
C10 N3 Ni1 130.18(16) . . ?
C14 N4 C17 112.7(2) . . ?
C14 N4 Ni1 117.58(16) . . ?
C17 N4 Ni1 129.56(17) . . ?
N1 Ni1 N2 85.00(9) . . ?
N1 Ni1 N3 179.56(10) . . ?
N2 Ni1 N3 94.94(9) . . ?
N1 Ni1 N4 95.11(9) . . ?
N2 Ni1 N4 179.88(10) . . ?
N3 Ni1 N4 84.94(9) . . ?
C38 C37 Cl1A 111.5(6) . . ?
C38 C37 Cl2 108.9(3) . . ?
C38 C37 Cl1 114.0(2) . . ?
Cl2 C37 Cl1 111.4(2) . . ?
C38 C37 Cl2A 104.8(7) . . ?
Cl1A C37 Cl2A 108.8(8) . . ?
C38 C37 H29 107.4 . . ?
Cl2 C37 H29 107.4 . . ?
Cl1 C37 H29 107.4 . . ?
C38 C37 H30 110.5 . . ?
Cl1A C37 H30 110.5 . . ?
Cl2A C37 H30 110.5 . . ?
C37 C38 Cl4A 104.5(9) . . ?
C37 C38 Cl3A 113.6(4) . . ?
Cl4A C38 Cl3A 119.6(11) . . ?
C37 C38 Cl3 113.0(3) . . ?
C37 C38 Cl4 110.8(3) . . ?
Cl3 C38 Cl4 108.0(3) . . ?
C37 C38 H31 108.3 . . ?
Cl3 C38 H31 108.3 . . ?
Cl4 C38 H31 108.3 . . ?
C37 C38 H32 106.1 . . ?
Cl4A C38 H32 106.1 . . ?
Cl3A C38 H32 106.1 . . ?
C40 C39 Cl6A 120.5(5) . . ?
C40 C39 Cl5 113.0(4) . . ?
C40 C39 Cl6 108.4(4) . . ?
Cl5 C39 Cl6 109.3(4) . . ?
C40 C39 Cl5A 100.1(4) . . ?
Cl6A C39 Cl5A 115.1(6) . . ?
C40 C39 H33 108.7 . . ?
Cl5 C39 H33 108.7 . . ?
Cl6 C39 H33 108.7 . . ?
C40 C39 H34 106.7 . . ?
Cl6A C39 H34 106.7 . . ?
Cl5A C39 H34 106.7 . . ?
C39 C40 Cl7A 111.7(3) . . ?
C39 C40 Cl8 107.7(3) . . ?
C39 C40 Cl8A 106.0(4) . . ?
Cl7A C40 Cl8A 113.9(5) . . ?
C39 C40 Cl7 111.5(3) . . ?
Cl8 C40 Cl7 111.6(3) . . ?
C39 C40 H35 108.6 . . ?
Cl8 C40 H35 108.6 . . ?
Cl7 C40 H35 108.6 . . ?
C39 C40 H36 108.4 . . ?
Cl7A C40 H36 108.4 . . ?
Cl8A C40 H36 108.4 . . ?

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 C3 0.0(3) . . . . ?
C18 C1 C2 C3 178.3(2) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
C1 C2 C3 C6 178.8(2) . . . 3_666 ?
C2 C3 C4 N1 0.5(2) . . . . ?
C6 C3 C4 N1 -178.6(2) 3_666 . . . ?
C2 C3 C4 C5 -179.5(3) . . . . ?
C6 C3 C4 C5 1.5(5) 3_666 . . . ?
N1 C4 C5 N2 -0.5(3) . . . . ?
C3 C4 C5 N2 179.5(3) . . . . ?
N1 C4 C5 C6 -177.8(3) . . . . ?
C3 C4 C5 C6 2.2(6) . . . . ?
N2 C5 C6 C7 -0.3(2) . . . . ?
C4 C5 C6 C7 177.0(3) . . . . ?
N2 C5 C6 C3 178.5(2) . . . 3_666 ?
C4 C5 C6 C3 -4.2(5) . . . 3_666 ?
C3 C6 C7 C8 -178.7(2) 3_666 . . . ?
C5 C6 C7 C8 0.1(2) . . . . ?
C6 C7 C8 N2 0.1(3) . . . . ?
C6 C7 C8 C9 -179.7(2) . . . . ?
N2 C8 C9 C10 -1.2(4) . . . . ?
C7 C8 C9 C10 178.5(2) . . . . ?
N2 C8 C9 C19 178.4(2) . . . . ?
C7 C8 C9 C19 -1.9(4) . . . . ?
C8 C9 C10 N3 -4.0(4) . . . . ?
C19 C9 C10 N3 176.4(2) . . . . ?
C8 C9 C10 C11 175.3(3) . . . . ?
C19 C9 C10 C11 -4.3(4) . . . . ?
N3 C10 C11 C12 0.7(3) . . . . ?
C9 C10 C11 C12 -178.7(3) . . . . ?
C10 C11 C12 C13 -0.5(3) . . . . ?
C11 C12 C13 N3 0.1(3) . . . . ?
C11 C12 C13 C14 176.7(3) . . . . ?
N3 C13 C14 N4 1.7(3) . . . . ?
C12 C13 C14 N4 -174.8(3) . . . . ?
N3 C13 C14 C15 179.6(3) . . . . ?
C12 C13 C14 C15 3.1(7) . . . . ?
N4 C14 C15 C16 0.5(3) . . . . ?
C13 C14 C15 C16 -177.5(3) . . . . ?
C14 C15 C16 C17 0.1(3) . . . . ?
C15 C16 C17 N4 -0.7(3) . . . . ?
C15 C16 C17 C18 179.2(3) . . . . ?
N4 C17 C18 C1 2.1(4) . . . . ?
C16 C17 C18 C1 -177.7(3) . . . . ?
N4 C17 C18 C28 -177.1(2) . . . . ?
C16 C17 C18 C28 3.1(4) . . . . ?
N1 C1 C18 C17 0.4(4) . . . . ?
C2 C1 C18 C17 -177.7(3) . . . . ?
N1 C1 C18 C28 179.6(2) . . . . ?
C2 C1 C18 C28 1.5(4) . . . . ?
C8 C9 C19 C24 -82.3(3) . . . . ?
C10 C9 C19 C24 97.3(3) . . . . ?
C8 C9 C19 C20 100.1(3) . . . . ?
C10 C9 C19 C20 -80.2(3) . . . . ?
C24 C19 C20 C21 1.3(4) . . . . ?
C9 C19 C20 C21 178.8(2) . . . . ?
C24 C19 C20 C25 -178.8(2) . . . . ?
C9 C19 C20 C25 -1.3(4) . . . . ?
C19 C20 C21 C22 -1.6(4) . . . . ?
C25 C20 C21 C22 178.5(3) . . . . ?
C20 C21 C22 C23 1.1(4) . . . . ?
C20 C21 C22 C26 -178.4(3) . . . . ?
C21 C22 C23 C24 -0.2(4) . . . . ?
C26 C22 C23 C24 179.2(3) . . . . ?
C20 C19 C24 C23 -0.5(4) . . . . ?
C9 C19 C24 C23 -178.0(2) . . . . ?
C20 C19 C24 C27 178.5(3) . . . . ?
C9 C19 C24 C27 1.0(4) . . . . ?
C22 C23 C24 C19 0.0(4) . . . . ?
C22 C23 C24 C27 -179.0(3) . . . . ?
C17 C18 C28 C33 -100.2(3) . . . . ?
C1 C18 C28 C33 80.6(3) . . . . ?
C17 C18 C28 C29 78.8(3) . . . . ?
C1 C18 C28 C29 -100.4(3) . . . . ?
C33 C28 C29 C30 3.6(4) . . . . ?
C18 C28 C29 C30 -175.4(2) . . . . ?
C33 C28 C29 C34 -174.7(3) . . . . ?
C18 C28 C29 C34 6.2(4) . . . . ?
C28 C29 C30 C31 -0.4(4) . . . . ?
C34 C29 C30 C31 178.0(3) . . . . ?
C29 C30 C31 C32 -2.5(5) . . . . ?
C29 C30 C31 C35 177.2(3) . . . . ?
C30 C31 C32 C33 2.3(5) . . . . ?
C35 C31 C32 C33 -177.4(3) . . . . ?
C31 C32 C33 C28 0.9(5) . . . . ?
C31 C32 C33 C36 -177.9(3) . . . . ?
C29 C28 C33 C32 -3.8(4) . . . . ?
C18 C28 C33 C32 175.2(3) . . . . ?
C29 C28 C33 C36 174.9(3) . . . . ?
C18 C28 C33 C36 -6.1(4) . . . . ?
C3 C4 N1 C1 -0.6(3) . . . . ?
C5 C4 N1 C1 179.4(2) . . . . ?
C3 C4 N1 Ni1 -177.38(15) . . . . ?
C5 C4 N1 Ni1 2.6(3) . . . . ?
C2 C1 N1 C4 0.4(3) . . . . ?
C18 C1 N1 C4 -178.2(2) . . . . ?
C2 C1 N1 Ni1 176.67(18) . . . . ?
C18 C1 N1 Ni1 -2.0(4) . . . . ?
C6 C5 N2 C8 0.3(3) . . . . ?
C4 C5 N2 C8 -177.86(19) . . . . ?
C6 C5 N2 Ni1 176.44(15) . . . . ?
C4 C5 N2 Ni1 -1.8(3) . . . . ?
C9 C8 N2 C5 179.5(2) . . . . ?
C7 C8 N2 C5 -0.3(3) . . . . ?
C9 C8 N2 Ni1 4.0(3) . . . . ?
C7 C8 N2 Ni1 -175.73(17) . . . . ?
C12 C13 N3 C10 0.3(3) . . . . ?
C14 C13 N3 C10 -177.5(2) . . . . ?
C12 C13 N3 Ni1 173.42(18) . . . . ?
C14 C13 N3 Ni1 -4.4(3) . . . . ?
C11 C10 N3 C13 -0.6(3) . . . . ?
C9 C10 N3 C13 178.9(2) . . . . ?
C11 C10 N3 Ni1 -172.59(19) . . . . ?
C9 C10 N3 Ni1 6.9(4) . . . . ?
C15 C14 N4 C17 -1.0(3) . . . . ?
C13 C14 N4 C17 177.7(2) . . . . ?
C15 C14 N4 Ni1 -177.02(17) . . . . ?
C13 C14 N4 Ni1 1.7(3) . . . . ?
C18 C17 N4 C14 -178.8(2) . . . . ?
C16 C17 N4 C14 1.1(3) . . . . ?
C18 C17 N4 Ni1 -3.4(4) . . . . ?
C16 C17 N4 Ni1 176.49(19) . . . . ?
C4 N1 Ni1 N2 -2.97(19) . . . . ?
C1 N1 Ni1 N2 -179.1(2) . . . . ?
C4 N1 Ni1 N4 176.99(19) . . . . ?
C1 N1 Ni1 N4 0.9(2) . . . . ?
C5 N2 Ni1 N1 2.62(19) . . . . ?
C8 N2 Ni1 N1 177.9(2) . . . . ?
C5 N2 Ni1 N3 -176.94(19) . . . . ?
C8 N2 Ni1 N3 -1.7(2) . . . . ?
C13 N3 Ni1 N2 -175.6(2) . . . . ?
C10 N3 Ni1 N2 -4.0(3) . . . . ?
C13 N3 Ni1 N4 4.5(2) . . . . ?
C10 N3 Ni1 N4 176.1(3) . . . . ?
C14 N4 Ni1 N1 177.1(2) . . . . ?
C17 N4 Ni1 N1 1.9(2) . . . . ?
C14 N4 Ni1 N3 -3.4(2) . . . . ?
C17 N4 Ni1 N3 -178.6(2) . . . . ?
Cl1A C37 C38 Cl4A 73.5(11) . . . . ?
Cl2A C37 C38 Cl4A -169.0(9) . . . . ?
Cl1A C37 C38 Cl3A -58.5(8) . . . . ?
Cl2A C37 C38 Cl3A 59.0(8) . . . . ?
Cl2 C37 C38 Cl3 65.1(3) . . . . ?
Cl1 C37 C38 Cl3 -60.0(3) . . . . ?
Cl2 C37 C38 Cl4 -173.6(2) . . . . ?
Cl1 C37 C38 Cl4 61.3(4) . . . . ?
Cl6A C39 C40 Cl7A 69.3(7) . . . . ?
Cl5A C39 C40 Cl7A -58.0(5) . . . . ?
Cl5 C39 C40 Cl8 171.7(3) . . . . ?
Cl6 C39 C40 Cl8 -67.1(4) . . . . ?
Cl6A C39 C40 Cl8A -55.2(8) . . . . ?
Cl5A C39 C40 Cl8A 177.5(6) . . . . ?
Cl5 C39 C40 Cl7 -65.5(4) . . . . ?
Cl6 C39 C40 Cl7 55.7(5) . . . . ?

_refine_diff_density_max         1.350
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_151030HK_a
_database_code_depnum_ccdc_archive 'CCDC 1991857'
loop_
_audit_author_name
_audit_author_address
'Hiroshi Shinokubo'
;Nagoya University
Japan
;
_audit_update_record             
;
2020-03-21 deposited with the CCDC.	2020-05-12 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         'C72 H58 N8 Ni2, 2(C2 H4 Cl2)'
_chemical_formula_sum            'C76 H66 Cl4 N8 Ni2'
_chemical_formula_weight         1350.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Ni Ni 0.3393 1.1124 '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'

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

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

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

_cell_length_a                   12.0197(3)
_cell_length_b                   15.4760(7)
_cell_length_c                   18.5471(7)
_cell_angle_alpha                72.164(4)
_cell_angle_beta                 77.709(3)
_cell_angle_gamma                86.387(3)
_cell_volume                     3209.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    5651
_cell_measurement_theta_min      2.2850
_cell_measurement_theta_max      28.0050

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.398
_exptl_crystal_F_000             1404
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.805
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.93239
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24753
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.887
_diffrn_reflns_theta_max         28.736
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.750
_diffrn_measured_fraction_theta_full 0.957
_diffrn_reflns_Laue_measured_fraction_max 0.750
_diffrn_reflns_Laue_measured_fraction_full 0.957
_diffrn_reflns_point_group_measured_fraction_max 0.750
_diffrn_reflns_point_group_measured_fraction_full 0.957
_reflns_number_total             12476
_reflns_number_gt                8509
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0640P)²+6.7417P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12476
_refine_ls_number_parameters     846
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1075
_refine_ls_R_factor_gt           0.0638
_refine_ls_wR_factor_ref         0.1612
_refine_ls_wR_factor_gt          0.1392
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.036
_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 0.54363(4) -0.16818(3) 0.40199(3) 0.02253(15) Uani 1 1 d . . . . .
Ni2 Ni 0.77870(4) 0.44245(3) 0.20264(3) 0.02466(15) Uani 1 1 d . . . . .
N1 N 0.7561(3) 0.3239(2) 0.25229(19) 0.0230(8) Uani 1 1 d . . . . .
N2 N 0.5768(3) -0.0527(2) 0.39189(19) 0.0227(8) Uani 1 1 d . . . . .
N3 N 0.4046(3) -0.1447(2) 0.44953(19) 0.0224(7) Uani 1 1 d . . . . .
N4 N 0.5047(3) -0.2783(2) 0.4009(2) 0.0245(8) Uani 1 1 d . . . . .
N5 N 0.8009(3) 0.5600(2) 0.1521(2) 0.0264(8) Uani 1 1 d . . . . .
N6 N 0.6341(3) 0.4661(2) 0.1986(2) 0.0271(8) Uani 1 1 d . . . . .
N7 N 0.9247(3) 0.4193(2) 0.2054(2) 0.0252(8) Uani 1 1 d . . . . .
N8 N 0.6769(3) -0.1884(2) 0.34613(19) 0.0238(8) Uani 1 1 d . . . . .
C1 C 0.6692(3) 0.0022(3) 0.3486(2) 0.0210(9) Uani 1 1 d . . . . .
C2 C 0.6585(3) 0.2720(3) 0.2810(2) 0.0238(9) Uani 1 1 d . . . . .
C3 C 0.3998(3) -0.3197(3) 0.4223(2) 0.0255(9) Uani 1 1 d . . . . .
C4 C 0.6981(3) 0.1795(3) 0.3169(2) 0.0209(9) Uani 1 1 d . . . . .
C5 C 0.8157(3) 0.1847(3) 0.3087(2) 0.0213(9) Uani 1 1 d . . . . .
H1 H 0.863440 0.136975 0.326980 0.026 Uiso 1 1 calc R U . . .
C6 C 1.1117(3) 0.6248(3) 0.1009(2) 0.0238(9) Uani 1 1 d . . . . .
C7 C 0.5415(3) 0.4103(3) 0.2309(2) 0.0246(9) Uani 1 1 d . . . . .
C8 C 1.0064(3) 0.5675(3) 0.1331(2) 0.0254(9) Uani 1 1 d . . . . .
C9 C 0.2237(3) 0.1939(3) 0.3756(2) 0.0253(9) Uani 1 1 d . . . . .
C10 C 0.4895(3) -0.0040(3) 0.4171(2) 0.0225(9) Uani 1 1 d . . . . .
C11 C 0.2167(3) -0.1325(3) 0.4902(2) 0.0242(9) Uani 1 1 d . . . . .
H2 H 0.139654 -0.146352 0.508006 0.029 Uiso 1 1 calc R U . . .
C12 C 0.5520(3) 0.3168(3) 0.2714(2) 0.0224(9) Uani 1 1 d . . . . .
C13 C 1.3079(3) 0.7326(3) 0.0437(3) 0.0280(10) Uani 1 1 d . . . . .
C14 C 0.4448(4) 0.4680(3) 0.2151(2) 0.0272(10) Uani 1 1 d . . . . .
H3 H 0.369037 0.449636 0.229358 0.033 Uiso 1 1 calc R U . . .
C15 C 0.4393(3) 0.2708(3) 0.3080(2) 0.0223(9) Uani 1 1 d . . . . .
C16 C 0.4844(4) 0.5555(3) 0.1750(2) 0.0296(10) Uani 1 1 d . . . . .
H4 H 0.440395 0.606215 0.157637 0.035 Uiso 1 1 calc R U . . .
C17 C 0.9538(3) 0.3330(3) 0.2367(2) 0.0239(9) Uani 1 1 d . . . . .
C18 C 0.3809(3) 0.2839(3) 0.3772(2) 0.0243(9) Uani 1 1 d . . . . .
C19 C 0.2662(3) -0.0502(3) 0.4791(2) 0.0229(9) Uani 1 1 d . . . . .
H5 H 0.229103 0.001436 0.487724 0.028 Uiso 1 1 calc R U . . .
C20 C 0.3042(3) -0.1929(3) 0.4697(2) 0.0247(9) Uani 1 1 d . . . . .
C21 C 0.6338(3) 0.0946(3) 0.3517(2) 0.0219(9) Uani 1 1 d . . . . .
C22 C 0.8494(3) 0.2752(3) 0.2677(2) 0.0222(9) Uani 1 1 d . . . . .
C23 C 0.5225(3) 0.0866(3) 0.3954(2) 0.0206(9) Uani 1 1 d . . . . .
H6 H 0.478342 0.133567 0.407778 0.025 Uiso 1 1 calc R U . . .
C24 C 0.8633(3) 0.0740(3) 0.1838(2) 0.0249(9) Uani 1 1 d . . . . .
C25 C 0.6051(4) 0.5531(3) 0.1655(2) 0.0276(10) Uani 1 1 d . . . . .
C26 C 0.7611(3) -0.0364(3) 0.3072(2) 0.0223(9) Uani 1 1 d . . . . .
C27 C 0.6881(3) -0.2659(3) 0.3253(2) 0.0239(9) Uani 1 1 d . . . . .
C28 C 0.3922(3) 0.2184(3) 0.2724(2) 0.0249(9) Uani 1 1 d . . . . .
C29 C 0.2739(3) 0.2439(3) 0.4105(2) 0.0260(9) Uani 1 1 d . . . . .
H15 H 0.235287 0.251068 0.457362 0.031 Uiso 1 1 calc R U . . .
C30 C 0.7098(4) 0.6107(3) 0.1348(2) 0.0274(10) Uani 1 1 d . . . . .
C31 C 1.1140(4) 0.4164(3) 0.1852(2) 0.0280(10) Uani 1 1 d . . . . .
H7 H 1.190060 0.434101 0.169683 0.034 Uiso 1 1 calc R U . . .
C32 C 0.5814(4) -0.3199(3) 0.3590(2) 0.0268(10) Uani 1 1 d . . . . .
C33 C 0.4146(4) -0.3959(3) 0.3927(3) 0.0308(10) Uani 1 1 d . . . . .
H8 H 0.358884 -0.437981 0.398608 0.037 Uiso 1 1 calc R U . . .
C34 C 0.3841(3) -0.0593(3) 0.4523(2) 0.0208(9) Uani 1 1 d . . . . .
C35 C 0.8646(3) 0.0162(3) 0.2580(2) 0.0224(9) Uani 1 1 d . . . . .
C36 C 0.3023(3) -0.2788(3) 0.4570(2) 0.0252(9) Uani 1 1 d . . . . .
C37 C 1.0630(4) 0.0480(3) 0.2401(2) 0.0292(10) Uani 1 1 d . . . . .
H16 H 1.130261 0.038174 0.258647 0.035 Uiso 1 1 calc R U . . .
C38 C 0.2851(3) 0.1803(3) 0.3075(2) 0.0268(9) Uani 1 1 d . . . . .
H17 H 0.253613 0.144552 0.284762 0.032 Uiso 1 1 calc R U . . .
C39 C 0.7640(3) -0.1290(3) 0.3048(2) 0.0251(9) Uani 1 1 d . . . . .
C40 C 1.2564(4) 0.7096(3) 0.1213(3) 0.0297(10) Uani 1 1 d . . . . .
H18 H 1.287402 0.731474 0.154124 0.036 Uiso 1 1 calc R U . . .
C41 C 1.0741(3) 0.3294(3) 0.2250(2) 0.0279(10) Uani 1 1 d . . . . .
H9 H 1.117965 0.278102 0.240953 0.034 Uiso 1 1 calc R U . . .
C42 C 0.1888(3) -0.3227(3) 0.4768(2) 0.0268(10) Uani 1 1 d . . . . .
C43 C 0.9653(3) 0.0036(3) 0.2872(2) 0.0244(9) Uani 1 1 d . . . . .
C44 C 0.8999(4) 0.6095(3) 0.1231(2) 0.0265(10) Uani 1 1 d . . . . .
C45 C 1.1599(3) 0.6551(3) 0.1518(2) 0.0265(9) Uani 1 1 d . . . . .
C46 C 1.1619(4) 0.6469(3) 0.0226(2) 0.0275(10) Uani 1 1 d . . . . .
C47 C 1.0185(3) 0.4746(3) 0.1720(2) 0.0241(9) Uani 1 1 d . . . . .
C48 C 0.1037(4) 0.1591(3) 0.4091(3) 0.0333(11) Uani 1 1 d . . . . .
H19 H 0.089998 0.143386 0.464481 0.050 Uiso 1 1 calc R U . . .
H20 H 0.093543 0.106436 0.394205 0.050 Uiso 1 1 calc R U . . .
H21 H 0.051165 0.205440 0.389913 0.050 Uiso 1 1 calc R U . . .
C49 C 0.1565(4) -0.3894(3) 0.5488(3) 0.0331(11) Uani 1 1 d . . . . .
C50 C 0.1136(4) -0.2943(3) 0.4257(3) 0.0318(11) Uani 1 1 d . . . . .
C51 C 1.2597(4) 0.6993(3) -0.0046(3) 0.0296(10) Uani 1 1 d . . . . .
H22 H 1.294334 0.712811 -0.056674 0.035 Uiso 1 1 calc R U . . .
C52 C 0.4330(4) 0.3370(3) 0.4180(3) 0.0296(10) Uani 1 1 d . . . . .
H23 H 0.440498 0.399572 0.387253 0.044 Uiso 1 1 calc R U . . .
H24 H 0.506778 0.312750 0.425064 0.044 Uiso 1 1 calc R U . . .
H25 H 0.384881 0.332407 0.467469 0.044 Uiso 1 1 calc R U . . .
C53 C 0.8380(3) -0.1745(3) 0.2575(2) 0.0269(10) Uani 1 1 d . . . . .
H10 H 0.906033 -0.151829 0.223883 0.032 Uiso 1 1 calc R U . . .
C54 C 0.9633(4) 0.1191(3) 0.1393(2) 0.0292(10) Uani 1 1 d . . . . .
H26 H 0.962395 0.158529 0.090178 0.035 Uiso 1 1 calc R U . . .
C55 C 0.9647(4) -0.0524(3) 0.3694(2) 0.0302(10) Uani 1 1 d . . . . .
H27 H 1.039629 -0.052841 0.379798 0.045 Uiso 1 1 calc R U . . .
H28 H 0.941881 -0.113416 0.376949 0.045 Uiso 1 1 calc R U . . .
H29 H 0.912032 -0.026655 0.403967 0.045 Uiso 1 1 calc R U . . .
C56 C 0.7492(4) 0.7002(3) 0.0916(3) 0.0307(10) Uani 1 1 d . . . . .
H11 H 0.705019 0.749761 0.071729 0.037 Uiso 1 1 calc R U . . .
C57 C 0.8660(4) 0.6993(3) 0.0850(2) 0.0296(10) Uani 1 1 d . . . . .
H12 H 0.914425 0.748800 0.059965 0.036 Uiso 1 1 calc R U . . .
C58 C 0.5263(4) -0.3960(3) 0.3541(3) 0.0327(11) Uani 1 1 d . . . . .
H13 H 0.559454 -0.437997 0.329300 0.039 Uiso 1 1 calc R U . . .
C59 C 1.0647(4) 0.1067(3) 0.1664(3) 0.0331(11) Uani 1 1 d . . . . .
C60 C 0.4562(4) 0.2016(3) 0.1990(3) 0.0345(11) Uani 1 1 d . . . . .
H30 H 0.487553 0.257746 0.163015 0.052 Uiso 1 1 calc R U . . .
H31 H 0.405233 0.177015 0.176815 0.052 Uiso 1 1 calc R U . . .
H32 H 0.516663 0.159292 0.210277 0.052 Uiso 1 1 calc R U . . .
C61 C 0.7902(3) -0.2594(3) 0.2705(2) 0.0284(10) Uani 1 1 d . . . . .
H14 H 0.820405 -0.303426 0.247200 0.034 Uiso 1 1 calc R U . . .
C62 C 0.7567(4) 0.0893(3) 0.1519(3) 0.0340(11) Uani 1 1 d . . . . .
H33 H 0.708656 0.131309 0.172985 0.051 Uiso 1 1 calc R U . . .
H34 H 0.717223 0.032678 0.165785 0.051 Uiso 1 1 calc R U . . .
H35 H 0.776059 0.113674 0.096614 0.051 Uiso 1 1 calc R U . . .
C63 C -0.0298(4) -0.3960(3) 0.5200(3) 0.0395(13) Uani 1 1 d . . . . .
C64 C 1.4140(4) 0.7911(3) 0.0124(3) 0.0404(12) Uani 1 1 d . . . . .
H36 H 1.410209 0.835480 0.039407 0.061 Uiso 1 1 calc R U . . .
H37 H 1.419124 0.821277 -0.041768 0.061 Uiso 1 1 calc R U . . .
H38 H 1.479880 0.753639 0.019750 0.061 Uiso 1 1 calc R U . . .
C65 C 0.0043(4) -0.3327(3) 0.4486(3) 0.0377(12) Uani 1 1 d . . . . .
H39 H -0.046135 -0.315178 0.415093 0.045 Uiso 1 1 calc R U . . .
C66 C 1.1136(4) 0.6119(3) -0.0325(3) 0.0395(12) Uani 1 1 d . . . . .
H40 H 1.157954 0.635243 -0.083965 0.059 Uiso 1 1 calc R U . . .
H41 H 1.036114 0.631674 -0.031818 0.059 Uiso 1 1 calc R U . . .
H42 H 1.116076 0.546807 -0.016657 0.059 Uiso 1 1 calc R U . . .
C67 C 0.0460(4) -0.4238(3) 0.5692(3) 0.0392(12) Uani 1 1 d . . . . .
H43 H 0.022551 -0.466534 0.617151 0.047 Uiso 1 1 calc R U . . .
C68 C 0.1510(4) -0.2264(3) 0.3475(3) 0.0387(11) Uani 1 1 d . . . . .
H44 H 0.089406 -0.214684 0.320297 0.058 Uiso 1 1 calc R U . . .
H45 H 0.214751 -0.250146 0.318456 0.058 Uiso 1 1 calc R U . . .
H46 H 0.172906 -0.170892 0.353686 0.058 Uiso 1 1 calc R U . . .
C69 C 0.2397(4) -0.4236(3) 0.6008(3) 0.0446(13) Uani 1 1 d . . . . .
H47 H 0.300606 -0.454657 0.576300 0.067 Uiso 1 1 calc R U . . .
H48 H 0.201810 -0.464731 0.648799 0.067 Uiso 1 1 calc R U . . .
H49 H 0.269935 -0.373347 0.610642 0.067 Uiso 1 1 calc R U . . .
C70 C -0.1489(4) -0.4375(3) 0.5453(4) 0.0559(17) Uani 1 1 d . . . . .
H50 H -0.143179 -0.502259 0.556663 0.084 Uiso 1 1 calc R U . . .
H51 H -0.190188 -0.413737 0.504409 0.084 Uiso 1 1 calc R U . . .
H52 H -0.188426 -0.422628 0.590659 0.084 Uiso 1 1 calc R U . . .
C71 C 1.1728(4) 0.1541(4) 0.1160(3) 0.0474(14) Uani 1 1 d . . . . .
H53 H 1.204766 0.122991 0.078808 0.071 Uiso 1 1 calc R U . . .
H54 H 1.226544 0.153806 0.147657 0.071 Uiso 1 1 calc R U . . .
H55 H 1.155858 0.215624 0.089460 0.071 Uiso 1 1 calc R U . . .
C72 C 1.1084(4) 0.6298(4) 0.2373(3) 0.0451(13) Uani 1 1 d . . . . .
H56 H 1.042190 0.666286 0.245705 0.068 Uiso 1 1 calc R U . . .
H57 H 1.163177 0.640135 0.264613 0.068 Uiso 1 1 calc R U . . .
H58 H 1.087096 0.566818 0.255832 0.068 Uiso 1 1 calc R U . . .
Cl2 Cl 0.36732(14) 0.39978(12) 0.03894(9) 0.0676(4) Uani 1 1 d . . . . .
Cl3 Cl 0.08890(17) 0.89030(12) 0.06553(10) 0.0793(5) Uani 1 1 d D . . . .
C73 C 0.4402(5) 0.5094(4) -0.0012(4) 0.0668(18) Uani 1 1 d . . . . .
H59 H 0.431096 0.537905 -0.053971 0.080 Uiso 1 1 calc R U . . .
H60 H 0.409546 0.549462 0.029416 0.080 Uiso 1 1 calc R U . . .
C75 C 0.0516(7) 1.0179(6) -0.0132(5) 0.139(5) Uani 1 1 d D . . . .
H61 H 0.063306 1.071286 0.001345 0.167 Uiso 1 1 calc R U . . .
H62 H 0.082696 1.025379 -0.067489 0.167 Uiso 1 1 calc R U . . .
Cl4 Cl 0.59909(15) 0.93544(10) 0.07783(9) 0.0682(5) Uani 1 1 d . . . . .
C76 C 0.5566(5) 0.8661(4) 0.1765(3) 0.0577(15) Uani 1 1 d . . . . .
H63 H 0.578618 0.804342 0.177600 0.4(3) Uiso 0.468(4) 1 calc R . P A 1
H64 H 0.603030 0.884609 0.206008 0.04(3) Uiso 0.468(4) 1 calc R . P A 1
H65 H 0.524023 0.809375 0.178519 0.03(2) Uiso 0.532(4) 1 calc R . P A 2
H66 H 0.621747 0.852432 0.201198 0.09(4) Uiso 0.532(4) 1 calc R . P A 2
C77 C 0.4355(11) 0.8618(10) 0.2208(8) 0.055(3) Uani 0.468(4) 1 d . . P A 1
H67 H 0.426646 0.811687 0.268248 0.066 Uiso 0.468(4) 1 calc R U P A 1
H68 H 0.384265 0.852038 0.190058 0.066 Uiso 0.468(4) 1 calc R U P A 1
Cl6 Cl 0.4009(3) 0.9678(2) 0.2431(2) 0.0715(13) Uani 0.468(4) 1 d . . P A 1
C78 C 0.4722(12) 0.9177(11) 0.2154(8) 0.071(4) Uani 0.532(4) 1 d . . P A 2
H69 H 0.505225 0.975426 0.210059 0.085 Uiso 0.532(4) 1 calc R U P A 2
H70 H 0.453406 0.884758 0.270110 0.085 Uiso 0.532(4) 1 calc R U P A 2
Cl5 Cl 0.3440(2) 0.9382(2) 0.17822(19) 0.0744(12) Uani 0.532(4) 1 d . . 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 N8 1.780(3) . ?
Ni1 N3 1.788(3) . ?
Ni1 N2 1.800(3) . ?
Ni1 N4 1.802(3) . ?
Ni2 N6 1.767(3) . ?
Ni2 N7 1.777(3) . ?
Ni2 N5 1.780(3) . ?
Ni2 N1 1.791(3) . ?
N1 C22 1.344(5) . ?
N1 C2 1.377(5) . ?
N2 C10 1.340(5) . ?
N2 C1 1.386(5) . ?
N3 C34 1.344(5) . ?
N3 C20 1.378(5) . ?
N4 C32 1.340(5) . ?
N4 C3 1.375(5) . ?
N5 C30 1.343(5) . ?
N5 C44 1.372(5) . ?
N6 C25 1.355(5) . ?
N6 C7 1.365(5) . ?
N7 C17 1.340(5) . ?
N7 C47 1.374(5) . ?
N8 C27 1.358(5) . ?
N8 C39 1.370(5) . ?
C1 C26 1.416(5) . ?
C1 C21 1.481(5) . ?
C2 C12 1.435(6) . ?
C2 C4 1.478(6) . ?
C3 C36 1.423(6) . ?
C3 C33 1.432(6) . ?
C4 C5 1.394(5) . ?
C4 C21 1.461(5) . ?
C5 C22 1.412(5) . ?
C6 C46 1.392(6) . ?
C6 C45 1.408(6) . ?
C6 C8 1.498(5) . ?
C7 C12 1.423(6) . ?
C7 C14 1.444(6) . ?
C8 C47 1.411(6) . ?
C8 C44 1.420(6) . ?
C9 C29 1.382(6) . ?
C9 C38 1.390(6) . ?
C9 C48 1.505(5) . ?
C10 C23 1.394(5) . ?
C10 C34 1.485(5) . ?
C11 C19 1.379(5) . ?
C11 C20 1.432(6) . ?
C12 C15 1.495(5) . ?
C13 C40 1.383(6) . ?
C13 C51 1.395(6) . ?
C13 C64 1.513(5) . ?
C14 C16 1.389(6) . ?
C15 C18 1.393(6) . ?
C15 C28 1.401(6) . ?
C16 C25 1.423(6) . ?
C17 C41 1.416(6) . ?
C17 C22 1.491(5) . ?
C18 C29 1.395(5) . ?
C18 C52 1.513(6) . ?
C19 C34 1.411(5) . ?
C20 C36 1.422(6) . ?
C21 C23 1.399(5) . ?
C24 C54 1.394(6) . ?
C24 C35 1.395(6) . ?
C24 C62 1.499(6) . ?
C25 C30 1.492(6) . ?
C26 C39 1.446(5) . ?
C26 C35 1.494(5) . ?
C27 C61 1.404(5) . ?
C27 C32 1.485(5) . ?
C28 C38 1.390(5) . ?
C28 C60 1.502(6) . ?
C30 C56 1.425(6) . ?
C31 C41 1.382(6) . ?
C31 C47 1.430(6) . ?
C32 C58 1.422(6) . ?
C33 C58 1.381(6) . ?
C35 C43 1.408(6) . ?
C36 C42 1.487(5) . ?
C37 C43 1.383(5) . ?
C37 C59 1.388(6) . ?
C39 C53 1.423(6) . ?
C40 C45 1.389(6) . ?
C42 C50 1.403(6) . ?
C42 C49 1.410(6) . ?
C43 C55 1.504(6) . ?
C44 C57 1.431(6) . ?
C45 C72 1.511(6) . ?
C46 C51 1.383(6) . ?
C46 C66 1.519(6) . ?
C49 C67 1.394(6) . ?
C49 C69 1.496(7) . ?
C50 C65 1.401(6) . ?
C50 C68 1.503(6) . ?
C53 C61 1.399(6) . ?
C54 C59 1.395(6) . ?
C56 C57 1.382(6) . ?
C59 C71 1.511(6) . ?
C63 C65 1.380(7) . ?
C63 C67 1.383(7) . ?
C63 C70 1.526(6) . ?
Cl2 C73 1.826(7) . ?
Cl3 C75 2.153(11) . ?
C73 C73 1.455(12) 2_665 ?
C75 C75 1.323(13) 2_575 ?
Cl4 C76 1.797(6) . ?
C76 C78 1.459(15) . ?
C76 C77 1.506(14) . ?
C77 Cl6 1.814(15) . ?
C78 Cl5 1.791(14) . ?

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
N8 Ni1 N3 174.39(16) . . ?
N8 Ni1 N2 94.56(14) . . ?
N3 Ni1 N2 85.71(14) . . ?
N8 Ni1 N4 84.97(14) . . ?
N3 Ni1 N4 94.07(14) . . ?
N2 Ni1 N4 172.94(16) . . ?
N6 Ni2 N7 179.30(17) . . ?
N6 Ni2 N5 84.97(15) . . ?
N7 Ni2 N5 94.59(15) . . ?
N6 Ni2 N1 94.80(15) . . ?
N7 Ni2 N1 85.63(15) . . ?
N5 Ni2 N1 179.20(16) . . ?
C22 N1 C2 112.1(3) . . ?
C22 N1 Ni2 116.0(3) . . ?
C2 N1 Ni2 131.8(3) . . ?
C10 N2 C1 111.4(3) . . ?
C10 N2 Ni1 115.4(3) . . ?
C1 N2 Ni1 131.7(3) . . ?
C34 N3 C20 110.6(3) . . ?
C34 N3 Ni1 117.0(3) . . ?
C20 N3 Ni1 130.7(3) . . ?
C32 N4 C3 111.7(3) . . ?
C32 N4 Ni1 116.7(3) . . ?
C3 N4 Ni1 130.0(3) . . ?
C30 N5 C44 111.8(3) . . ?
C30 N5 Ni2 117.9(3) . . ?
C44 N5 Ni2 130.2(3) . . ?
C25 N6 C7 112.5(3) . . ?
C25 N6 Ni2 118.0(3) . . ?
C7 N6 Ni2 129.2(3) . . ?
C17 N7 C47 111.9(3) . . ?
C17 N7 Ni2 117.6(3) . . ?
C47 N7 Ni2 130.0(3) . . ?
C27 N8 C39 111.2(3) . . ?
C27 N8 Ni1 117.7(3) . . ?
C39 N8 Ni1 129.3(3) . . ?
N2 C1 C26 118.2(3) . . ?
N2 C1 C21 104.8(3) . . ?
C26 C1 C21 136.4(3) . . ?
N1 C2 C12 117.7(3) . . ?
N1 C2 C4 104.8(3) . . ?
C12 C2 C4 137.5(4) . . ?
N4 C3 C36 120.8(3) . . ?
N4 C3 C33 105.6(3) . . ?
C36 C3 C33 133.1(4) . . ?
C5 C4 C21 123.4(4) . . ?
C5 C4 C2 106.9(3) . . ?
C21 C4 C2 129.6(4) . . ?
C4 C5 C22 107.8(4) . . ?
C46 C6 C45 120.6(4) . . ?
C46 C6 C8 120.9(4) . . ?
C45 C6 C8 118.5(4) . . ?
N6 C7 C12 121.9(4) . . ?
N6 C7 C14 105.0(3) . . ?
C12 C7 C14 133.0(4) . . ?
C47 C8 C44 123.6(4) . . ?
C47 C8 C6 118.1(4) . . ?
C44 C8 C6 118.3(4) . . ?
C29 C9 C38 118.2(4) . . ?
C29 C9 C48 120.5(4) . . ?
C38 C9 C48 121.3(4) . . ?
N2 C10 C23 109.2(3) . . ?
N2 C10 C34 112.0(3) . . ?
C23 C10 C34 138.4(4) . . ?
C19 C11 C20 108.3(3) . . ?
C7 C12 C2 124.2(3) . . ?
C7 C12 C15 112.8(3) . . ?
C2 C12 C15 122.9(4) . . ?
C40 C13 C51 117.9(4) . . ?
C40 C13 C64 121.1(4) . . ?
C51 C13 C64 121.0(4) . . ?
C16 C14 C7 108.3(4) . . ?
C18 C15 C28 120.9(4) . . ?
C18 C15 C12 118.2(3) . . ?
C28 C15 C12 120.9(4) . . ?
C14 C16 C25 107.1(4) . . ?
N7 C17 C41 107.6(3) . . ?
N7 C17 C22 109.6(3) . . ?
C41 C17 C22 142.7(4) . . ?
C15 C18 C29 118.7(4) . . ?
C15 C18 C52 121.4(4) . . ?
C29 C18 C52 119.9(4) . . ?
C11 C19 C34 106.8(3) . . ?
N3 C20 C36 120.4(4) . . ?
N3 C20 C11 105.6(3) . . ?
C36 C20 C11 133.2(4) . . ?
C23 C21 C4 124.9(4) . . ?
C23 C21 C1 106.4(3) . . ?
C4 C21 C1 128.7(3) . . ?
N1 C22 C5 108.4(3) . . ?
N1 C22 C17 111.1(3) . . ?
C5 C22 C17 140.5(4) . . ?
C10 C23 C21 108.1(3) . . ?
C54 C24 C35 118.9(4) . . ?
C54 C24 C62 119.7(4) . . ?
C35 C24 C62 121.3(4) . . ?
N6 C25 C16 107.1(3) . . ?
N6 C25 C30 109.5(4) . . ?
C16 C25 C30 143.4(4) . . ?
C1 C26 C39 124.5(3) . . ?
C1 C26 C35 123.1(3) . . ?
C39 C26 C35 112.4(3) . . ?
N8 C27 C61 107.6(3) . . ?
N8 C27 C32 109.5(3) . . ?
C61 C27 C32 142.0(4) . . ?
C38 C28 C15 118.3(4) . . ?
C38 C28 C60 120.4(4) . . ?
C15 C28 C60 121.3(4) . . ?
C9 C29 C18 121.8(4) . . ?
N5 C30 C56 107.6(4) . . ?
N5 C30 C25 109.6(3) . . ?
C56 C30 C25 142.8(4) . . ?
C41 C31 C47 108.4(4) . . ?
N4 C32 C58 107.3(3) . . ?
N4 C32 C27 111.0(3) . . ?
C58 C32 C27 141.0(4) . . ?
C58 C33 C3 107.9(4) . . ?
N3 C34 C19 108.5(3) . . ?
N3 C34 C10 109.7(3) . . ?
C19 C34 C10 141.1(4) . . ?
C24 C35 C43 120.4(4) . . ?
C24 C35 C26 121.2(4) . . ?
C43 C35 C26 118.3(4) . . ?
C20 C36 C3 123.7(3) . . ?
C20 C36 C42 116.1(4) . . ?
C3 C36 C42 120.1(3) . . ?
C43 C37 C59 122.6(4) . . ?
C28 C38 C9 122.1(4) . . ?
N8 C39 C53 106.1(3) . . ?
N8 C39 C26 121.4(4) . . ?
C53 C39 C26 132.1(4) . . ?
C13 C40 C45 122.4(4) . . ?
C31 C41 C17 107.0(4) . . ?
C50 C42 C49 121.1(4) . . ?
C50 C42 C36 119.9(4) . . ?
C49 C42 C36 118.9(4) . . ?
C37 C43 C35 118.5(4) . . ?
C37 C43 C55 120.8(4) . . ?
C35 C43 C55 120.5(3) . . ?
N5 C44 C8 120.5(4) . . ?
N5 C44 C57 105.2(4) . . ?
C8 C44 C57 134.2(4) . . ?
C40 C45 C6 118.2(4) . . ?
C40 C45 C72 120.5(4) . . ?
C6 C45 C72 121.4(4) . . ?
C51 C46 C6 119.0(4) . . ?
C51 C46 C66 119.6(4) . . ?
C6 C46 C66 121.3(4) . . ?
N7 C47 C8 120.8(4) . . ?
N7 C47 C31 105.1(3) . . ?
C8 C47 C31 134.1(4) . . ?
C67 C49 C42 118.0(5) . . ?
C67 C49 C69 121.3(4) . . ?
C42 C49 C69 120.7(4) . . ?
C65 C50 C42 118.3(4) . . ?
C65 C50 C68 121.2(4) . . ?
C42 C50 C68 120.5(4) . . ?
C46 C51 C13 121.9(4) . . ?
C61 C53 C39 107.8(3) . . ?
C24 C54 C59 121.8(4) . . ?
C57 C56 C30 106.7(4) . . ?
C56 C57 C44 108.7(4) . . ?
C33 C58 C32 107.4(4) . . ?
C37 C59 C54 117.7(4) . . ?
C37 C59 C71 121.5(4) . . ?
C54 C59 C71 120.8(4) . . ?
C53 C61 C27 107.3(3) . . ?
C65 C63 C67 119.4(4) . . ?
C65 C63 C70 121.4(5) . . ?
C67 C63 C70 119.1(5) . . ?
C63 C65 C50 121.3(5) . . ?
C63 C67 C49 121.8(5) . . ?
C73 C73 Cl2 106.2(6) 2_665 . ?
C75 C75 Cl3 79.7(9) 2_575 . ?
C78 C76 Cl4 106.9(7) . . ?
C77 C76 Cl4 122.5(6) . . ?
C76 C77 Cl6 109.1(9) . . ?
C76 C78 Cl5 113.4(9) . . ?

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
N6 Ni2 N1 C22 179.2(3) . . . . ?
N7 Ni2 N1 C22 -0.3(3) . . . . ?
N6 Ni2 N1 C2 -3.6(4) . . . . ?
N7 Ni2 N1 C2 177.0(4) . . . . ?
N8 Ni1 N2 C10 170.4(3) . . . . ?
N3 Ni1 N2 C10 -4.0(3) . . . . ?
N8 Ni1 N2 C1 6.0(4) . . . . ?
N3 Ni1 N2 C1 -168.3(4) . . . . ?
N2 Ni1 N3 C34 4.1(3) . . . . ?
N4 Ni1 N3 C34 -168.8(3) . . . . ?
N2 Ni1 N3 C20 167.4(4) . . . . ?
N4 Ni1 N3 C20 -5.5(4) . . . . ?
N8 Ni1 N4 C32 -3.9(3) . . . . ?
N3 Ni1 N4 C32 170.5(3) . . . . ?
N8 Ni1 N4 C3 -168.0(4) . . . . ?
N3 Ni1 N4 C3 6.4(4) . . . . ?
N6 Ni2 N5 C30 0.3(3) . . . . ?
N7 Ni2 N5 C30 179.8(3) . . . . ?
N6 Ni2 N5 C44 -176.0(4) . . . . ?
N7 Ni2 N5 C44 3.4(4) . . . . ?
N5 Ni2 N6 C25 -2.0(3) . . . . ?
N1 Ni2 N6 C25 178.7(3) . . . . ?
N5 Ni2 N6 C7 -175.2(4) . . . . ?
N1 Ni2 N6 C7 5.5(4) . . . . ?
N5 Ni2 N7 C17 -176.8(3) . . . . ?
N1 Ni2 N7 C17 2.4(3) . . . . ?
N5 Ni2 N7 C47 -5.5(4) . . . . ?
N1 Ni2 N7 C47 173.7(4) . . . . ?
N2 Ni1 N8 C27 -169.4(3) . . . . ?
N4 Ni1 N8 C27 3.6(3) . . . . ?
N2 Ni1 N8 C39 -6.3(4) . . . . ?
N4 Ni1 N8 C39 166.7(4) . . . . ?
C10 N2 C1 C26 -169.7(4) . . . . ?
Ni1 N2 C1 C26 -4.9(6) . . . . ?
C10 N2 C1 C21 2.9(4) . . . . ?
Ni1 N2 C1 C21 167.7(3) . . . . ?
C22 N1 C2 C12 177.4(3) . . . . ?
Ni2 N1 C2 C12 0.0(6) . . . . ?
C22 N1 C2 C4 -1.5(4) . . . . ?
Ni2 N1 C2 C4 -178.8(3) . . . . ?
C32 N4 C3 C36 -170.6(4) . . . . ?
Ni1 N4 C3 C36 -5.9(6) . . . . ?
C32 N4 C3 C33 2.1(5) . . . . ?
Ni1 N4 C3 C33 166.8(3) . . . . ?
N1 C2 C4 C5 1.9(4) . . . . ?
C12 C2 C4 C5 -176.6(5) . . . . ?
N1 C2 C4 C21 -175.1(4) . . . . ?
C12 C2 C4 C21 6.3(8) . . . . ?
C21 C4 C5 C22 175.6(4) . . . . ?
C2 C4 C5 C22 -1.7(4) . . . . ?
C25 N6 C7 C12 -177.6(4) . . . . ?
Ni2 N6 C7 C12 -4.1(6) . . . . ?
C25 N6 C7 C14 1.1(5) . . . . ?
Ni2 N6 C7 C14 174.6(3) . . . . ?
C46 C6 C8 C47 100.3(5) . . . . ?
C45 C6 C8 C47 -78.8(5) . . . . ?
C46 C6 C8 C44 -80.0(5) . . . . ?
C45 C6 C8 C44 100.9(5) . . . . ?
C1 N2 C10 C23 -3.7(5) . . . . ?
Ni1 N2 C10 C23 -171.2(3) . . . . ?
C1 N2 C10 C34 170.6(3) . . . . ?
Ni1 N2 C10 C34 3.1(4) . . . . ?
N6 C7 C12 C2 -1.3(6) . . . . ?
C14 C7 C12 C2 -179.5(4) . . . . ?
N6 C7 C12 C15 174.8(4) . . . . ?
C14 C7 C12 C15 -3.5(7) . . . . ?
N1 C2 C12 C7 3.2(6) . . . . ?
C4 C2 C12 C7 -178.5(4) . . . . ?
N1 C2 C12 C15 -172.5(4) . . . . ?
C4 C2 C12 C15 5.8(7) . . . . ?
N6 C7 C14 C16 -0.7(5) . . . . ?
C12 C7 C14 C16 177.8(4) . . . . ?
C7 C12 C15 C18 -78.7(5) . . . . ?
C2 C12 C15 C18 97.4(5) . . . . ?
C7 C12 C15 C28 99.1(5) . . . . ?
C2 C12 C15 C28 -84.7(5) . . . . ?
C7 C14 C16 C25 0.1(5) . . . . ?
C47 N7 C17 C41 0.8(5) . . . . ?
Ni2 N7 C17 C41 173.6(3) . . . . ?
C47 N7 C17 C22 -176.5(3) . . . . ?
Ni2 N7 C17 C22 -3.7(4) . . . . ?
C28 C15 C18 C29 -0.1(6) . . . . ?
C12 C15 C18 C29 177.7(4) . . . . ?
C28 C15 C18 C52 177.4(4) . . . . ?
C12 C15 C18 C52 -4.7(6) . . . . ?
C20 C11 C19 C34 -0.4(5) . . . . ?
C34 N3 C20 C36 168.2(4) . . . . ?
Ni1 N3 C20 C36 4.0(6) . . . . ?
C34 N3 C20 C11 -3.3(5) . . . . ?
Ni1 N3 C20 C11 -167.4(3) . . . . ?
C19 C11 C20 N3 2.2(5) . . . . ?
C19 C11 C20 C36 -167.7(4) . . . . ?
C5 C4 C21 C23 146.5(4) . . . . ?
C2 C4 C21 C23 -36.8(6) . . . . ?
C5 C4 C21 C1 -33.9(6) . . . . ?
C2 C4 C21 C1 142.7(4) . . . . ?
N2 C1 C21 C23 -1.1(4) . . . . ?
C26 C1 C21 C23 169.5(5) . . . . ?
N2 C1 C21 C4 179.3(4) . . . . ?
C26 C1 C21 C4 -10.1(8) . . . . ?
C2 N1 C22 C5 0.4(5) . . . . ?
Ni2 N1 C22 C5 178.2(3) . . . . ?
C2 N1 C22 C17 -179.4(3) . . . . ?
Ni2 N1 C22 C17 -1.6(4) . . . . ?
C4 C5 C22 N1 0.9(4) . . . . ?
C4 C5 C22 C17 -179.4(5) . . . . ?
N7 C17 C22 N1 3.3(5) . . . . ?
C41 C17 C22 N1 -172.5(5) . . . . ?
N7 C17 C22 C5 -176.5(5) . . . . ?
C41 C17 C22 C5 7.7(10) . . . . ?
N2 C10 C23 C21 2.8(5) . . . . ?
C34 C10 C23 C21 -169.2(5) . . . . ?
C4 C21 C23 C10 178.6(4) . . . . ?
C1 C21 C23 C10 -1.0(4) . . . . ?
C7 N6 C25 C16 -1.1(5) . . . . ?
Ni2 N6 C25 C16 -175.4(3) . . . . ?
C7 N6 C25 C30 177.4(3) . . . . ?
Ni2 N6 C25 C30 3.0(5) . . . . ?
C14 C16 C25 N6 0.6(5) . . . . ?
C14 C16 C25 C30 -176.9(6) . . . . ?
N2 C1 C26 C39 2.1(6) . . . . ?
C21 C1 C26 C39 -167.5(4) . . . . ?
N2 C1 C26 C35 179.4(4) . . . . ?
C21 C1 C26 C35 9.7(7) . . . . ?
C39 N8 C27 C61 3.1(5) . . . . ?
Ni1 N8 C27 C61 169.1(3) . . . . ?
C39 N8 C27 C32 -168.5(4) . . . . ?
Ni1 N8 C27 C32 -2.5(5) . . . . ?
C18 C15 C28 C38 0.4(6) . . . . ?
C12 C15 C28 C38 -177.4(4) . . . . ?
C18 C15 C28 C60 -178.1(4) . . . . ?
C12 C15 C28 C60 4.0(6) . . . . ?
C38 C9 C29 C18 3.1(6) . . . . ?
C48 C9 C29 C18 -174.2(4) . . . . ?
C15 C18 C29 C9 -1.7(6) . . . . ?
C52 C18 C29 C9 -179.3(4) . . . . ?
C44 N5 C30 C56 -0.2(5) . . . . ?
Ni2 N5 C30 C56 -177.2(3) . . . . ?
C44 N5 C30 C25 178.2(3) . . . . ?
Ni2 N5 C30 C25 1.2(5) . . . . ?
N6 C25 C30 N5 -2.6(5) . . . . ?
C16 C25 C30 N5 174.9(6) . . . . ?
N6 C25 C30 C56 175.0(5) . . . . ?
C16 C25 C30 C56 -7.6(11) . . . . ?
C3 N4 C32 C58 -2.2(5) . . . . ?
Ni1 N4 C32 C58 -169.2(3) . . . . ?
C3 N4 C32 C27 170.4(4) . . . . ?
Ni1 N4 C32 C27 3.4(5) . . . . ?
N8 C27 C32 N4 -0.6(5) . . . . ?
C61 C27 C32 N4 -167.5(6) . . . . ?
N8 C27 C32 C58 168.1(6) . . . . ?
C61 C27 C32 C58 1.2(11) . . . . ?
N4 C3 C33 C58 -1.1(5) . . . . ?
C36 C3 C33 C58 170.3(5) . . . . ?
C20 N3 C34 C19 3.1(5) . . . . ?
Ni1 N3 C34 C19 169.7(3) . . . . ?
C20 N3 C34 C10 -169.8(3) . . . . ?
Ni1 N3 C34 C10 -3.2(4) . . . . ?
C11 C19 C34 N3 -1.6(5) . . . . ?
C11 C19 C34 C10 167.7(5) . . . . ?
N2 C10 C34 N3 0.0(5) . . . . ?
C23 C10 C34 N3 171.9(5) . . . . ?
N2 C10 C34 C19 -169.2(5) . . . . ?
C23 C10 C34 C19 2.6(9) . . . . ?
C54 C24 C35 C43 -0.2(6) . . . . ?
C62 C24 C35 C43 -179.3(4) . . . . ?
C54 C24 C35 C26 -177.8(4) . . . . ?
C62 C24 C35 C26 3.2(6) . . . . ?
C1 C26 C35 C24 -79.0(5) . . . . ?
C39 C26 C35 C24 98.5(5) . . . . ?
C1 C26 C35 C43 103.4(5) . . . . ?
C39 C26 C35 C43 -79.1(5) . . . . ?
N3 C20 C36 C3 -1.4(7) . . . . ?
C11 C20 C36 C3 167.3(4) . . . . ?
N3 C20 C36 C42 -176.8(4) . . . . ?
C11 C20 C36 C42 -8.1(7) . . . . ?
N4 C3 C36 C20 2.3(7) . . . . ?
C33 C3 C36 C20 -168.0(5) . . . . ?
N4 C3 C36 C42 177.5(4) . . . . ?
C33 C3 C36 C42 7.2(8) . . . . ?
C15 C28 C38 C9 1.1(6) . . . . ?
C60 C28 C38 C9 179.7(4) . . . . ?
C29 C9 C38 C28 -2.8(6) . . . . ?
C48 C9 C38 C28 174.5(4) . . . . ?
C27 N8 C39 C53 -3.1(5) . . . . ?
Ni1 N8 C39 C53 -167.1(3) . . . . ?
C27 N8 C39 C26 169.6(4) . . . . ?
Ni1 N8 C39 C26 5.6(6) . . . . ?
C1 C26 C39 N8 -2.6(6) . . . . ?
C35 C26 C39 N8 179.9(4) . . . . ?
C1 C26 C39 C53 168.0(4) . . . . ?
C35 C26 C39 C53 -9.5(7) . . . . ?
C51 C13 C40 C45 0.2(6) . . . . ?
C64 C13 C40 C45 -179.1(4) . . . . ?
C47 C31 C41 C17 0.0(5) . . . . ?
N7 C17 C41 C31 -0.5(5) . . . . ?
C22 C17 C41 C31 175.4(5) . . . . ?
C20 C36 C42 C50 78.9(5) . . . . ?
C3 C36 C42 C50 -96.7(5) . . . . ?
C20 C36 C42 C49 -98.0(5) . . . . ?
C3 C36 C42 C49 86.4(5) . . . . ?
C59 C37 C43 C35 2.1(6) . . . . ?
C59 C37 C43 C55 -174.1(4) . . . . ?
C24 C35 C43 C37 -1.4(6) . . . . ?
C26 C35 C43 C37 176.3(4) . . . . ?
C24 C35 C43 C55 174.9(4) . . . . ?
C26 C35 C43 C55 -7.5(6) . . . . ?
C30 N5 C44 C8 -178.1(4) . . . . ?
Ni2 N5 C44 C8 -1.6(6) . . . . ?
C30 N5 C44 C57 0.6(5) . . . . ?
Ni2 N5 C44 C57 177.1(3) . . . . ?
C47 C8 C44 N5 0.3(6) . . . . ?
C6 C8 C44 N5 -179.4(4) . . . . ?
C47 C8 C44 C57 -177.9(4) . . . . ?
C6 C8 C44 C57 2.4(7) . . . . ?
C13 C40 C45 C6 -2.0(6) . . . . ?
C13 C40 C45 C72 178.4(4) . . . . ?
C46 C6 C45 C40 2.0(6) . . . . ?
C8 C6 C45 C40 -178.8(4) . . . . ?
C46 C6 C45 C72 -178.4(4) . . . . ?
C8 C6 C45 C72 0.8(6) . . . . ?
C45 C6 C46 C51 -0.3(6) . . . . ?
C8 C6 C46 C51 -179.4(4) . . . . ?
C45 C6 C46 C66 177.7(4) . . . . ?
C8 C6 C46 C66 -1.4(6) . . . . ?
C17 N7 C47 C8 177.4(4) . . . . ?
Ni2 N7 C47 C8 5.7(6) . . . . ?
C17 N7 C47 C31 -0.8(5) . . . . ?
Ni2 N7 C47 C31 -172.5(3) . . . . ?
C44 C8 C47 N7 -2.3(6) . . . . ?
C6 C8 C47 N7 177.4(4) . . . . ?
C44 C8 C47 C31 175.4(4) . . . . ?
C6 C8 C47 C31 -5.0(7) . . . . ?
C41 C31 C47 N7 0.5(5) . . . . ?
C41 C31 C47 C8 -177.4(5) . . . . ?
C50 C42 C49 C67 -2.6(6) . . . . ?
C36 C42 C49 C67 174.3(4) . . . . ?
C50 C42 C49 C69 176.1(4) . . . . ?
C36 C42 C49 C69 -7.0(6) . . . . ?
C49 C42 C50 C65 1.3(6) . . . . ?
C36 C42 C50 C65 -175.6(4) . . . . ?
C49 C42 C50 C68 -177.0(4) . . . . ?
C36 C42 C50 C68 6.1(6) . . . . ?
C6 C46 C51 C13 -1.6(7) . . . . ?
C66 C46 C51 C13 -179.6(4) . . . . ?
C40 C13 C51 C46 1.6(6) . . . . ?
C64 C13 C51 C46 -179.0(4) . . . . ?
N8 C39 C53 C61 1.9(5) . . . . ?
C26 C39 C53 C61 -169.7(4) . . . . ?
C35 C24 C54 C59 1.2(6) . . . . ?
C62 C24 C54 C59 -179.7(4) . . . . ?
N5 C30 C56 C57 -0.2(5) . . . . ?
C25 C30 C56 C57 -177.8(5) . . . . ?
C30 C56 C57 C44 0.6(5) . . . . ?
N5 C44 C57 C56 -0.7(5) . . . . ?
C8 C44 C57 C56 177.7(4) . . . . ?
C3 C33 C58 C32 -0.2(5) . . . . ?
N4 C32 C58 C33 1.4(5) . . . . ?
C27 C32 C58 C33 -167.6(6) . . . . ?
C43 C37 C59 C54 -1.1(7) . . . . ?
C43 C37 C59 C71 -179.8(4) . . . . ?
C24 C54 C59 C37 -0.6(7) . . . . ?
C24 C54 C59 C71 178.1(4) . . . . ?
C39 C53 C61 C27 -0.1(5) . . . . ?
N8 C27 C61 C53 -1.8(5) . . . . ?
C32 C27 C61 C53 165.3(6) . . . . ?
C67 C63 C65 C50 -1.6(7) . . . . ?
C70 C63 C65 C50 179.7(4) . . . . ?
C42 C50 C65 C63 0.8(6) . . . . ?
C68 C50 C65 C63 179.1(4) . . . . ?
C65 C63 C67 C49 0.1(7) . . . . ?
C70 C63 C67 C49 178.9(4) . . . . ?
C42 C49 C67 C63 1.9(6) . . . . ?
C69 C49 C67 C63 -176.7(4) . . . . ?
Cl4 C76 C77 Cl6 -71.8(9) . . . . ?
Cl4 C76 C78 Cl5 64.6(10) . . . . ?

_refine_diff_density_max         1.264
_refine_diff_density_min         -1.142
_refine_diff_density_rms         0.087

####################################################################### 
# 
# 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_v200127_22dimer9_a
_database_code_depnum_ccdc_archive 'CCDC 1991856'
loop_
_audit_author_name
_audit_author_address
'Hiroshi Shinokubo'
;Nagoya University
Japan
;
_audit_update_record             
;
2020-03-21 deposited with the CCDC.	2020-05-12 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 H29 N4 Ni, 2(C H Cl3)'
_chemical_formula_sum            'C38 H31 Cl6 N4 Ni'
_chemical_formula_weight         815.08

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'
Ni Ni 0.3393 1.1124 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   35.3376(6)
_cell_length_b                   11.9482(2)
_cell_length_c                   17.8205(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.422(2)
_cell_angle_gamma                90
_cell_volume                     7348.0(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    12161
_cell_measurement_theta_min      2.2010
_cell_measurement_theta_max      30.5210

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             3336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.999
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96155
_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      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            29922
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.804
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             8360
_reflns_number_gt                6075
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1741P)²+40.2173P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8360
_refine_ls_number_parameters     479
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0901
_refine_ls_wR_factor_ref         0.2828
_refine_ls_wR_factor_gt          0.2524
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
C1 C 0.29049(12) 0.2364(4) 0.1678(3) 0.0266(9) Uani 1 1 d . . . . .
C2 C 0.25549(13) 0.2510(4) 0.1935(3) 0.0316(10) Uani 1 1 d . . . . .
H1 H 0.229928 0.240028 0.164282 0.038 Uiso 1 1 calc R U . . .
C3 C 0.26593(12) 0.2846(4) 0.2702(3) 0.0310(9) Uani 1 1 d . . . . .
H2 H 0.248593 0.301274 0.302647 0.037 Uiso 1 1 calc R U . . .
C4 C 0.30749(12) 0.2895(4) 0.2914(3) 0.0282(9) Uani 1 1 d . . . . .
C5 C 0.33429(12) 0.3167(3) 0.3600(2) 0.0254(8) Uani 1 1 d . . . . .
C6 C 0.37568(12) 0.3142(4) 0.3672(2) 0.0281(9) Uani 1 1 d . . . . .
C7 C 0.40772(12) 0.3402(4) 0.4282(3) 0.0285(9) Uani 1 1 d . . . . .
H3 H 0.406367 0.363076 0.478661 0.034 Uiso 1 1 calc R U . . .
C8 C 0.44144(13) 0.3260(4) 0.4004(3) 0.0301(9) Uani 1 1 d . . . . .
H4 H 0.467227 0.337631 0.428381 0.036 Uiso 1 1 calc R U . . .
C9 C 0.43013(12) 0.2912(4) 0.3231(3) 0.0286(9) Uani 1 1 d . . . . .
C10 C 0.44522(12) 0.2627(4) 0.2530(3) 0.0292(9) Uani 1 1 d . . . . .
C11 C 0.48043(12) 0.2451(4) 0.2268(3) 0.0289(9) Uani 1 1 d . . . . .
C12 C 0.46944(12) 0.2165(4) 0.1493(3) 0.0294(9) Uani 1 1 d . . . . .
H5 H 0.486598 0.200173 0.116375 0.035 Uiso 1 1 calc R U . . .
C13 C 0.42807(12) 0.2160(4) 0.1275(3) 0.0306(9) Uani 1 1 d . . . . .
C14 C 0.40119(12) 0.1856(4) 0.0596(2) 0.0263(8) Uani 1 1 d . . . . .
C15 C 0.36005(12) 0.1858(4) 0.0523(2) 0.0275(9) Uani 1 1 d . . . . .
C16 C 0.32802(13) 0.1513(3) -0.0064(2) 0.0277(9) Uani 1 1 d . . . . .
H6 H 0.329381 0.124461 -0.055951 0.033 Uiso 1 1 calc R U . . .
C17 C 0.29411(12) 0.1640(4) 0.0219(2) 0.0280(9) Uani 1 1 d . . . . .
H7 H 0.268416 0.147332 -0.004570 0.034 Uiso 1 1 calc R U . . .
C18 C 0.30556(12) 0.2062(4) 0.0975(2) 0.0262(8) Uani 1 1 d . . . . .
N1 N 0.32017(10) 0.2604(3) 0.2265(2) 0.0278(8) Uani 1 1 d . . . . .
N2 N 0.39091(10) 0.2854(3) 0.3060(2) 0.0292(8) Uani 1 1 d . . . . .
N3 N 0.41555(11) 0.2455(3) 0.1930(2) 0.0322(9) Uani 1 1 d . . . A 1
N4 N 0.34448(10) 0.2190(3) 0.1130(2) 0.0282(8) Uani 1 1 d . . . . .
Ni1 Ni 0.36780(2) 0.25413(5) 0.20929(3) 0.0277(2) Uani 1 1 d . . . . .
C19 C 0.32006(12) 0.3541(4) 0.4291(2) 0.0268(9) Uani 1 1 d . . . . .
C20 C 0.31814(12) 0.4689(4) 0.4439(3) 0.0289(9) Uani 1 1 d . . . . .
C21 C 0.30795(13) 0.5033(4) 0.5124(3) 0.0342(10) Uani 1 1 d . . . . .
H8 H 0.307090 0.580948 0.523334 0.041 Uiso 1 1 calc R U . . .
C22 C 0.29908(14) 0.4260(4) 0.5648(3) 0.0359(10) Uani 1 1 d . . . . .
C23 C 0.29978(14) 0.3139(4) 0.5470(3) 0.0355(10) Uani 1 1 d . . . . .
H9 H 0.292856 0.260961 0.581522 0.043 Uiso 1 1 calc R U . . .
C24 C 0.31024(14) 0.2747(4) 0.4804(3) 0.0319(10) Uani 1 1 d . . . . .
C25 C 0.32608(15) 0.5542(4) 0.3873(3) 0.0370(10) Uani 1 1 d . . . . .
H10 H 0.323399 0.629588 0.407290 0.056 Uiso 1 1 calc R U . . .
H11 H 0.352481 0.544182 0.379526 0.056 Uiso 1 1 calc R U . . .
H12 H 0.307529 0.544581 0.338298 0.056 Uiso 1 1 calc R U . . .
C26 C 0.28974(17) 0.4663(4) 0.6392(3) 0.0433(12) Uani 1 1 d . . . . .
H13 H 0.290731 0.548293 0.640980 0.065 Uiso 1 1 calc R U . . .
H14 H 0.263717 0.441094 0.642180 0.065 Uiso 1 1 calc R U . . .
H15 H 0.308725 0.435782 0.682710 0.065 Uiso 1 1 calc R U . . .
C27 C 0.31040(16) 0.1508(4) 0.4641(3) 0.0407(12) Uani 1 1 d . . . . .
H16 H 0.318383 0.138386 0.415368 0.061 Uiso 1 1 calc R U . . .
H17 H 0.328605 0.113227 0.505683 0.061 Uiso 1 1 calc R U . . .
H18 H 0.284322 0.120442 0.460580 0.061 Uiso 1 1 calc R U . . .
C28 C 0.41757(12) 0.1475(4) -0.0069(2) 0.0278(9) Uani 1 1 d . . . . .
C29 C 0.42922(13) 0.2266(4) -0.0555(3) 0.0330(10) Uani 1 1 d . . . . .
C30 C 0.44429(14) 0.1871(5) -0.1166(3) 0.0401(11) Uani 1 1 d . . . . .
H19 H 0.451778 0.239762 -0.150648 0.048 Uiso 1 1 calc R U . . .
C31 C 0.44877(16) 0.0750(5) -0.1297(3) 0.0434(12) Uani 1 1 d . . . . .
C32 C 0.43774(16) -0.0009(5) -0.0803(3) 0.0432(12) Uani 1 1 d . . . . .
H20 H 0.440648 -0.078549 -0.088989 0.052 Uiso 1 1 calc R U . . .
C33 C 0.42243(14) 0.0326(4) -0.0178(3) 0.0343(10) Uani 1 1 d . . . . .
C34 C 0.42696(16) 0.3497(4) -0.0417(3) 0.0439(12) Uani 1 1 d . . . . .
H21 H 0.415713 0.362502 0.003272 0.066 Uiso 1 1 calc R U . . .
H22 H 0.453047 0.381999 -0.032442 0.066 Uiso 1 1 calc R U . . .
H23 H 0.410650 0.385214 -0.086845 0.066 Uiso 1 1 calc R U . . .
C35 C 0.4649(2) 0.0348(6) -0.1976(4) 0.069(2) Uani 1 1 d . . . . .
H24 H 0.465913 -0.047157 -0.197393 0.103 Uiso 1 1 calc R U . . .
H25 H 0.448062 0.060701 -0.245503 0.103 Uiso 1 1 calc R U . . .
H26 H 0.491022 0.064991 -0.193488 0.103 Uiso 1 1 calc R U . . .
C36 C 0.41318(18) -0.0521(5) 0.0380(3) 0.0450(12) Uani 1 1 d . . . . .
H27 H 0.402765 -0.013701 0.077820 0.068 Uiso 1 1 calc R U . . .
H28 H 0.393921 -0.105171 0.010722 0.068 Uiso 1 1 calc R U . . .
H29 H 0.436834 -0.092469 0.061980 0.068 Uiso 1 1 calc R U . . .
C37 C 0.1492(2) 0.4147(6) 0.2291(4) 0.0678(19) Uani 1 1 d . . . . .
H30 H 0.126802 0.432877 0.186044 0.081 Uiso 1 1 calc R U . . .
Cl1 Cl 0.13640(12) 0.4541(2) 0.31374(18) 0.1340(14) Uani 1 1 d . . . . .
Cl2 Cl 0.18869(6) 0.48886(15) 0.21346(11) 0.0718(5) Uani 1 1 d . . . . .
Cl3 Cl 0.15658(5) 0.26995(14) 0.22749(11) 0.0606(4) Uani 1 1 d . . . . .
Cl4 Cl 0.10519(13) 0.0367(4) 0.3805(3) 0.1006(16) Uani 0.618(5) 1 d . . P B 1
Cl5 Cl 0.02591(15) 0.0959(5) 0.3873(2) 0.139(3) Uani 0.618(5) 1 d . . P B 1
Cl6 Cl 0.0444(3) 0.0534(4) 0.2403(2) 0.173(4) Uani 0.618(5) 1 d . . P B 1
C38 C 0.0527(5) 0.0332(18) 0.3336(8) 0.101(6) Uani 0.618(5) 1 d . . P B 1
H31 H 0.045957 -0.047562 0.337608 0.121 Uiso 0.618(5) 1 calc R U P B 1
Cl7 Cl 0.0979(3) 0.0472(6) 0.2457(5) 0.125(3) Uani 0.382(5) 1 d . . P B 2
Cl8 Cl 0.0676(4) 0.2207(5) 0.3350(4) 0.159(5) Uani 0.382(5) 1 d . . P B 2
Cl9 Cl 0.0746(5) -0.0045(7) 0.3812(7) 0.173(7) Uani 0.382(5) 1 d . . P B 2
C39 C 0.0950(5) 0.1017(15) 0.3418(11) 0.054(4) Uani 0.382(5) 1 d . . P B 2
H32 H 0.121662 0.116753 0.372833 0.064 Uiso 0.382(5) 1 calc R U P B 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
C1 N1 1.344(6) . ?
C1 C2 1.420(6) . ?
C1 C18 1.506(6) . ?
C2 C3 1.395(7) . ?
C2 H1 0.9500 . ?
C3 C4 1.437(6) . ?
C3 H2 0.9500 . ?
C4 N1 1.371(6) . ?
C4 C5 1.414(6) . ?
C5 C6 1.441(6) . ?
C5 C19 1.496(6) . ?
C6 N2 1.360(5) . ?
C6 C7 1.425(6) . ?
C7 C8 1.396(6) . ?
C7 H3 0.9500 . ?
C8 C9 1.413(6) . ?
C8 H4 0.9500 . ?
C9 N2 1.355(5) . ?
C9 C10 1.498(6) . ?
C10 N3 1.343(6) . ?
C10 C11 1.436(6) . ?
C11 C12 1.394(6) . ?
C11 C11 1.451(8) 2_655 ?
C12 C13 1.430(6) . ?
C12 H5 0.9500 . ?
C13 N3 1.380(6) . ?
C13 C14 1.416(6) . ?
C14 C15 1.432(6) . ?
C14 C28 1.497(6) . ?
C15 N4 1.373(6) . ?
C15 C16 1.428(6) . ?
C16 C17 1.405(6) . ?
C16 H6 0.9500 . ?
C17 C18 1.413(6) . ?
C17 H7 0.9500 . ?
C18 N4 1.352(5) . ?
N1 Ni1 1.776(4) . ?
N2 Ni1 1.781(4) . ?
N3 Ni1 1.775(4) . ?
N4 Ni1 1.786(4) . ?
C19 C20 1.401(6) . ?
C19 C24 1.411(6) . ?
C20 C21 1.406(6) . ?
C20 C25 1.502(6) . ?
C21 C22 1.395(7) . ?
C21 H8 0.9500 . ?
C22 C23 1.378(7) . ?
C22 C26 1.513(6) . ?
C23 C24 1.398(6) . ?
C23 H9 0.9500 . ?
C24 C27 1.508(6) . ?
C25 H10 0.9800 . ?
C25 H11 0.9800 . ?
C25 H12 0.9800 . ?
C26 H13 0.9800 . ?
C26 H14 0.9800 . ?
C26 H15 0.9800 . ?
C27 H16 0.9800 . ?
C27 H17 0.9800 . ?
C27 H18 0.9800 . ?
C28 C33 1.402(7) . ?
C28 C29 1.403(6) . ?
C29 C30 1.394(7) . ?
C29 C34 1.496(7) . ?
C30 C31 1.375(8) . ?
C30 H19 0.9500 . ?
C31 C32 1.377(8) . ?
C31 C35 1.520(7) . ?
C32 C33 1.397(7) . ?
C32 H20 0.9500 . ?
C33 C36 1.504(7) . ?
C34 H21 0.9800 . ?
C34 H22 0.9800 . ?
C34 H23 0.9800 . ?
C35 H24 0.9800 . ?
C35 H25 0.9800 . ?
C35 H26 0.9800 . ?
C36 H27 0.9800 . ?
C36 H28 0.9800 . ?
C36 H29 0.9800 . ?
C37 Cl2 1.726(8) . ?
C37 Cl1 1.730(7) . ?
C37 Cl3 1.750(7) . ?
C37 H30 1.0000 . ?
Cl4 C38 1.863(19) . ?
Cl5 C38 1.662(17) . ?
Cl6 C38 1.643(14) . ?
C38 H31 1.0000 . ?
Cl7 C39 1.86(2) . ?
Cl8 C39 1.71(2) . ?
Cl9 C39 1.686(16) . ?
C39 H32 1.0000 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 108.0(4) . . ?
N1 C1 C18 110.1(4) . . ?
C2 C1 C18 141.9(4) . . ?
C3 C2 C1 106.7(4) . . ?
C3 C2 H1 126.7 . . ?
C1 C2 H1 126.7 . . ?
C2 C3 C4 108.0(4) . . ?
C2 C3 H2 126.0 . . ?
C4 C3 H2 126.0 . . ?
N1 C4 C5 120.5(4) . . ?
N1 C4 C3 105.6(4) . . ?
C5 C4 C3 133.9(4) . . ?
C4 C5 C6 123.5(4) . . ?
C4 C5 C19 120.0(4) . . ?
C6 C5 C19 116.5(4) . . ?
N2 C6 C7 106.3(4) . . ?
N2 C6 C5 120.2(4) . . ?
C7 C6 C5 133.5(4) . . ?
C8 C7 C6 107.6(4) . . ?
C8 C7 H3 126.2 . . ?
C6 C7 H3 126.2 . . ?
C7 C8 C9 107.4(4) . . ?
C7 C8 H4 126.3 . . ?
C9 C8 H4 126.3 . . ?
N2 C9 C8 107.1(4) . . ?
N2 C9 C10 109.4(4) . . ?
C8 C9 C10 143.4(4) . . ?
N3 C10 C11 107.6(4) . . ?
N3 C10 C9 109.9(4) . . ?
C11 C10 C9 142.5(4) . . ?
C12 C11 C10 106.4(4) . . ?
C12 C11 C11 126.4(5) . 2_655 ?
C10 C11 C11 127.0(5) . 2_655 ?
C11 C12 C13 108.7(4) . . ?
C11 C12 H5 125.7 . . ?
C13 C12 H5 125.7 . . ?
N3 C13 C14 120.7(4) . . ?
N3 C13 C12 105.4(4) . . ?
C14 C13 C12 133.8(4) . . ?
C13 C14 C15 124.0(4) . . ?
C13 C14 C28 116.9(4) . . ?
C15 C14 C28 119.1(4) . . ?
N4 C15 C16 105.8(4) . . ?
N4 C15 C14 120.0(4) . . ?
C16 C15 C14 134.1(4) . . ?
C17 C16 C15 107.9(4) . . ?
C17 C16 H6 126.0 . . ?
C15 C16 H6 126.0 . . ?
C16 C17 C18 106.8(4) . . ?
C16 C17 H7 126.6 . . ?
C18 C17 H7 126.6 . . ?
N4 C18 C17 107.8(4) . . ?
N4 C18 C1 109.2(4) . . ?
C17 C18 C1 142.9(4) . . ?
C1 N1 C4 111.7(4) . . ?
C1 N1 Ni1 117.8(3) . . ?
C4 N1 Ni1 130.5(3) . . ?
C9 N2 C6 111.7(4) . . ?
C9 N2 Ni1 117.5(3) . . ?
C6 N2 Ni1 130.6(3) . . ?
C10 N3 C13 112.0(4) . . ?
C10 N3 Ni1 117.9(3) . . ?
C13 N3 Ni1 129.9(3) . . ?
C18 N4 C15 111.6(4) . . ?
C18 N4 Ni1 117.5(3) . . ?
C15 N4 Ni1 130.1(3) . . ?
N3 Ni1 N1 178.93(18) . . ?
N3 Ni1 N2 85.19(17) . . ?
N1 Ni1 N2 94.47(16) . . ?
N3 Ni1 N4 95.04(17) . . ?
N1 Ni1 N4 85.27(17) . . ?
N2 Ni1 N4 178.45(18) . . ?
C20 C19 C24 120.5(4) . . ?
C20 C19 C5 119.1(4) . . ?
C24 C19 C5 120.3(4) . . ?
C19 C20 C21 118.8(4) . . ?
C19 C20 C25 120.9(4) . . ?
C21 C20 C25 120.3(4) . . ?
C22 C21 C20 121.6(4) . . ?
C22 C21 H8 119.2 . . ?
C20 C21 H8 119.2 . . ?
C23 C22 C21 118.2(4) . . ?
C23 C22 C26 122.0(5) . . ?
C21 C22 C26 119.9(4) . . ?
C22 C23 C24 122.8(4) . . ?
C22 C23 H9 118.6 . . ?
C24 C23 H9 118.6 . . ?
C23 C24 C19 118.1(4) . . ?
C23 C24 C27 120.3(4) . . ?
C19 C24 C27 121.6(4) . . ?
C20 C25 H10 109.5 . . ?
C20 C25 H11 109.5 . . ?
H10 C25 H11 109.5 . . ?
C20 C25 H12 109.5 . . ?
H10 C25 H12 109.5 . . ?
H11 C25 H12 109.5 . . ?
C22 C26 H13 109.5 . . ?
C22 C26 H14 109.5 . . ?
H13 C26 H14 109.5 . . ?
C22 C26 H15 109.5 . . ?
H13 C26 H15 109.5 . . ?
H14 C26 H15 109.5 . . ?
C24 C27 H16 109.5 . . ?
C24 C27 H17 109.5 . . ?
H16 C27 H17 109.5 . . ?
C24 C27 H18 109.5 . . ?
H16 C27 H18 109.5 . . ?
H17 C27 H18 109.5 . . ?
C33 C28 C29 120.9(4) . . ?
C33 C28 C14 119.2(4) . . ?
C29 C28 C14 119.9(4) . . ?
C30 C29 C28 117.8(5) . . ?
C30 C29 C34 120.3(5) . . ?
C28 C29 C34 121.9(4) . . ?
C31 C30 C29 122.7(5) . . ?
C31 C30 H19 118.7 . . ?
C29 C30 H19 118.7 . . ?
C30 C31 C32 118.3(4) . . ?
C30 C31 C35 121.3(5) . . ?
C32 C31 C35 120.4(5) . . ?
C31 C32 C33 122.2(5) . . ?
C31 C32 H20 118.9 . . ?
C33 C32 H20 118.9 . . ?
C32 C33 C28 118.1(4) . . ?
C32 C33 C36 120.8(5) . . ?
C28 C33 C36 121.0(4) . . ?
C29 C34 H21 109.5 . . ?
C29 C34 H22 109.5 . . ?
H21 C34 H22 109.5 . . ?
C29 C34 H23 109.5 . . ?
H21 C34 H23 109.5 . . ?
H22 C34 H23 109.5 . . ?
C31 C35 H24 109.5 . . ?
C31 C35 H25 109.5 . . ?
H24 C35 H25 109.5 . . ?
C31 C35 H26 109.5 . . ?
H24 C35 H26 109.5 . . ?
H25 C35 H26 109.5 . . ?
C33 C36 H27 109.5 . . ?
C33 C36 H28 109.5 . . ?
H27 C36 H28 109.5 . . ?
C33 C36 H29 109.5 . . ?
H27 C36 H29 109.5 . . ?
H28 C36 H29 109.5 . . ?
Cl2 C37 Cl1 111.9(5) . . ?
Cl2 C37 Cl3 112.1(4) . . ?
Cl1 C37 Cl3 110.6(4) . . ?
Cl2 C37 H30 107.3 . . ?
Cl1 C37 H30 107.3 . . ?
Cl3 C37 H30 107.3 . . ?
Cl6 C38 Cl5 121.1(10) . . ?
Cl6 C38 Cl4 113.2(12) . . ?
Cl5 C38 Cl4 111.6(8) . . ?
Cl6 C38 H31 102.7 . . ?
Cl5 C38 H31 102.7 . . ?
Cl4 C38 H31 102.7 . . ?
Cl9 C39 Cl8 111.6(11) . . ?
Cl9 C39 Cl7 103.6(10) . . ?
Cl8 C39 Cl7 111.7(10) . . ?
Cl9 C39 H32 110.0 . . ?
Cl8 C39 H32 110.0 . . ?
Cl7 C39 H32 110.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 0.0(5) . . . . ?
C18 C1 C2 C3 -178.1(5) . . . . ?
C1 C2 C3 C4 -0.5(5) . . . . ?
C2 C3 C4 N1 0.8(5) . . . . ?
C2 C3 C4 C5 -179.4(5) . . . . ?
N1 C4 C5 C6 -1.0(7) . . . . ?
C3 C4 C5 C6 179.3(5) . . . . ?
N1 C4 C5 C19 176.8(4) . . . . ?
C3 C4 C5 C19 -2.9(8) . . . . ?
C4 C5 C6 N2 0.5(7) . . . . ?
C19 C5 C6 N2 -177.4(4) . . . . ?
C4 C5 C6 C7 178.1(5) . . . . ?
C19 C5 C6 C7 0.2(7) . . . . ?
N2 C6 C7 C8 0.2(5) . . . . ?
C5 C6 C7 C8 -177.7(5) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C7 C8 C9 N2 0.1(5) . . . . ?
C7 C8 C9 C10 177.0(6) . . . . ?
N2 C9 C10 N3 3.2(5) . . . . ?
C8 C9 C10 N3 -173.7(6) . . . . ?
N2 C9 C10 C11 -175.3(6) . . . . ?
C8 C9 C10 C11 7.8(12) . . . . ?
N3 C10 C11 C12 -0.3(5) . . . . ?
C9 C10 C11 C12 178.3(6) . . . . ?
N3 C10 C11 C11 -174.3(3) . . . 2_655 ?
C9 C10 C11 C11 4.2(8) . . . 2_655 ?
C10 C11 C12 C13 -0.2(5) . . . . ?
C11 C11 C12 C13 173.9(3) 2_655 . . . ?
C11 C12 C13 N3 0.6(5) . . . . ?
C11 C12 C13 C14 -174.3(5) . . . . ?
N3 C13 C14 C15 1.8(7) . . . . ?
C12 C13 C14 C15 176.0(5) . . . . ?
N3 C13 C14 C28 -176.0(4) . . . . ?
C12 C13 C14 C28 -1.7(8) . . . . ?
C13 C14 C15 N4 1.4(7) . . . . ?
C28 C14 C15 N4 179.1(4) . . . . ?
C13 C14 C15 C16 -174.3(5) . . . . ?
C28 C14 C15 C16 3.4(8) . . . . ?
N4 C15 C16 C17 -0.7(5) . . . . ?
C14 C15 C16 C17 175.4(5) . . . . ?
C15 C16 C17 C18 0.1(5) . . . . ?
C16 C17 C18 N4 0.5(5) . . . . ?
C16 C17 C18 C1 -175.1(6) . . . . ?
N1 C1 C18 N4 -3.8(5) . . . . ?
C2 C1 C18 N4 174.2(6) . . . . ?
N1 C1 C18 C17 171.7(6) . . . . ?
C2 C1 C18 C17 -10.3(11) . . . . ?
C2 C1 N1 C4 0.6(5) . . . . ?
C18 C1 N1 C4 179.3(4) . . . . ?
C2 C1 N1 Ni1 -177.7(3) . . . . ?
C18 C1 N1 Ni1 1.0(5) . . . . ?
C5 C4 N1 C1 179.3(4) . . . . ?
C3 C4 N1 C1 -0.9(5) . . . . ?
C5 C4 N1 Ni1 -2.7(7) . . . . ?
C3 C4 N1 Ni1 177.1(3) . . . . ?
C8 C9 N2 C6 0.1(5) . . . . ?
C10 C9 N2 C6 -178.0(4) . . . . ?
C8 C9 N2 Ni1 175.1(3) . . . . ?
C10 C9 N2 Ni1 -3.0(5) . . . . ?
C7 C6 N2 C9 -0.2(5) . . . . ?
C5 C6 N2 C9 178.0(4) . . . . ?
C7 C6 N2 Ni1 -174.4(3) . . . . ?
C5 C6 N2 Ni1 3.9(7) . . . . ?
C11 C10 N3 C13 0.7(5) . . . . ?
C9 C10 N3 C13 -178.4(4) . . . . ?
C11 C10 N3 Ni1 176.7(3) . . . . ?
C9 C10 N3 Ni1 -2.3(5) . . . . ?
C14 C13 N3 C10 174.9(4) . . . . ?
C12 C13 N3 C10 -0.8(5) . . . . ?
C14 C13 N3 Ni1 -0.5(7) . . . . ?
C12 C13 N3 Ni1 -176.2(3) . . . . ?
C17 C18 N4 C15 -1.0(5) . . . . ?
C1 C18 N4 C15 176.2(4) . . . . ?
C17 C18 N4 Ni1 -172.0(3) . . . . ?
C1 C18 N4 Ni1 5.1(5) . . . . ?
C16 C15 N4 C18 1.1(5) . . . . ?
C14 C15 N4 C18 -175.7(4) . . . . ?
C16 C15 N4 Ni1 170.7(3) . . . . ?
C14 C15 N4 Ni1 -6.1(6) . . . . ?
C10 N3 Ni1 N2 0.7(4) . . . . ?
C13 N3 Ni1 N2 175.9(5) . . . . ?
C10 N3 Ni1 N4 -177.8(4) . . . . ?
C13 N3 Ni1 N4 -2.6(5) . . . . ?
C1 N1 Ni1 N2 -177.1(3) . . . . ?
C4 N1 Ni1 N2 5.0(4) . . . . ?
C1 N1 Ni1 N4 1.4(3) . . . . ?
C4 N1 Ni1 N4 -176.5(4) . . . . ?
C9 N2 Ni1 N3 1.5(4) . . . . ?
C6 N2 Ni1 N3 175.4(5) . . . . ?
C9 N2 Ni1 N1 -179.5(4) . . . . ?
C6 N2 Ni1 N1 -5.6(5) . . . . ?
C18 N4 Ni1 N3 175.1(3) . . . . ?
C15 N4 Ni1 N3 6.0(4) . . . . ?
C18 N4 Ni1 N1 -3.9(3) . . . . ?
C15 N4 Ni1 N1 -173.0(4) . . . . ?
C4 C5 C19 C20 -97.2(5) . . . . ?
C6 C5 C19 C20 80.8(5) . . . . ?
C4 C5 C19 C24 85.4(5) . . . . ?
C6 C5 C19 C24 -96.6(5) . . . . ?
C24 C19 C20 C21 2.9(7) . . . . ?
C5 C19 C20 C21 -174.6(4) . . . . ?
C24 C19 C20 C25 -176.1(4) . . . . ?
C5 C19 C20 C25 6.5(6) . . . . ?
C19 C20 C21 C22 -1.2(7) . . . . ?
C25 C20 C21 C22 177.7(5) . . . . ?
C20 C21 C22 C23 -1.3(7) . . . . ?
C20 C21 C22 C26 177.7(5) . . . . ?
C21 C22 C23 C24 2.2(8) . . . . ?
C26 C22 C23 C24 -176.7(5) . . . . ?
C22 C23 C24 C19 -0.7(8) . . . . ?
C22 C23 C24 C27 -179.9(5) . . . . ?
C20 C19 C24 C23 -1.9(7) . . . . ?
C5 C19 C24 C23 175.5(4) . . . . ?
C20 C19 C24 C27 177.3(4) . . . . ?
C5 C19 C24 C27 -5.3(7) . . . . ?
C13 C14 C28 C33 95.1(5) . . . . ?
C15 C14 C28 C33 -82.7(5) . . . . ?
C13 C14 C28 C29 -82.4(5) . . . . ?
C15 C14 C28 C29 99.7(5) . . . . ?
C33 C28 C29 C30 2.5(7) . . . . ?
C14 C28 C29 C30 180.0(4) . . . . ?
C33 C28 C29 C34 -175.6(5) . . . . ?
C14 C28 C29 C34 1.9(7) . . . . ?
C28 C29 C30 C31 -1.3(8) . . . . ?
C34 C29 C30 C31 176.8(5) . . . . ?
C29 C30 C31 C32 0.2(8) . . . . ?
C29 C30 C31 C35 179.3(6) . . . . ?
C30 C31 C32 C33 -0.2(9) . . . . ?
C35 C31 C32 C33 -179.3(6) . . . . ?
C31 C32 C33 C28 1.3(8) . . . . ?
C31 C32 C33 C36 -175.9(5) . . . . ?
C29 C28 C33 C32 -2.5(7) . . . . ?
C14 C28 C33 C32 180.0(4) . . . . ?
C29 C28 C33 C36 174.7(5) . . . . ?
C14 C28 C33 C36 -2.8(7) . . . . ?

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
C7 H3 Cl4^a 0.95 2.89 3.829(6) 170.5 7_556 yes

_refine_diff_density_max         1.864
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.153

