#------------------------------------------------------------------------------
#$Date: 2020-07-06 04:56:20 +0300 (Mon, 06 Jul 2020) $
#$Revision: 253804 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/65/7126530.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_7126530
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 H29 N4 Ni, 2(C H Cl3)'
_chemical_formula_sum            'C38 H31 Cl6 N4 Ni'
_chemical_formula_weight         815.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/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                 102.422(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.3376(6)
_cell_length_b                   11.9482(2)
_cell_length_c                   17.8205(3)
_cell_measurement_reflns_used    12161
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      30.5210
_cell_measurement_theta_min      2.2010
_cell_volume                     7348.0(2)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_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  0.0331
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29922
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         1.804
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96155
_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            red
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       prism
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.864
_refine_diff_density_min         -1.388
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         8360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0901
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1741P)²+40.2173P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2524
_refine_ls_wR_factor_ref         0.2828
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6075
_reflns_number_total             8360
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc02543g2.cif
_cod_data_source_block           v200127_22dimer9_a
_cod_depositor_comments
'Adding full bibliography for 7126528--7126530.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7126530
_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.
;
_shelx_estimated_absorpt_t_min   0.825
_shelx_estimated_absorpt_t_max   0.990
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'
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
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 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_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_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
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) . . . . ?
