#------------------------------------------------------------------------------
#$Date: 2020-07-06 04:56:20 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253804 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/65/7126528.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7126528
loop_
_publ_author_name
'Liu, Si-Yu'
'Kawashima, Hiroyuki'
'Fukui, Norihito'
'Shinokubo, Hiroshi'
_publ_section_title
;
 A 2-to-2' 18-to-18' doubly linked Ni(ii) norcorrole dimer: an effectively
 conjugated antiaromatic dyad.
;
_journal_issue                   50
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6846
_journal_page_last               6849
_journal_paper_doi               10.1039/d0cc02543g
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C36 H28 N4 Ni, 2(C2 H2 Cl4)'
_chemical_formula_sum            'C40 H32 Cl8 N4 Ni'
_chemical_formula_weight         911.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-03-21 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.164(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4782(4)
_cell_length_b                   12.6007(2)
_cell_length_c                   17.9057(3)
_cell_measurement_reflns_used    20847
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      31.2060
_cell_measurement_theta_min      2.0060
_cell_volume                     3903.54(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'RIGAKU CrystalClear'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Yadokari-XG 2009(Wakita Nemoto et al.)'
_computing_publication_material  'Yadokari-XG 2009(Wakita,Nemoto et al.)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Rigaku VariMax Saturn'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'rotating-anode X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0271
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            35794
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         1.999
_exptl_absorpt_coefficient_mu    1.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67293
_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_crystal_colour            green
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_description       prism
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.054
_refine_diff_density_max         1.350
_refine_diff_density_min         -0.510
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         10822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0536
_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)+(0.0858P)²+3.9588P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1588
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8740
_reflns_number_total             10822
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02543g2.cif
_cod_data_source_block           v191017_cotdimer3_a
_cod_depositor_comments
'Adding full bibliography for 7126528--7126530.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7126528
_shelx_shelxl_version_number     2018/3
_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'
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
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'
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_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_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) . . . . ?
