#------------------------------------------------------------------------------
#$Date: 2026-05-27 00:51:50 +0200 (Wed 27 de May de 2026) $
#$Revision: 306097 $
#$URL: svn://www.crystallography.net/cod/cif/7/72/10/7721055.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_7721055
loop_
_publ_author_name
'Killian, Lars'
'Olarte Loyo, Anne'
'De Ridder, Roy R.P.A.M.'
'Lutz, Martin'
'Thevenon, Arnaud'
_publ_section_title
;
 Synthesis and Characterisation of Novel Dipyridine and Pyridinyl
 Benzoquinoline Complexes of Zinc and Nickel
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D6DT00659K
_journal_year                    2026
_chemical_formula_moiety         'C64 H68 Cl2 N4 Ni, 6(C H2 Cl2)'
_chemical_formula_sum            'C70 H80 Cl14 N4 Ni'
_chemical_formula_weight         1532.39
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-10-16 deposited with the CCDC.	2026-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                102.479(1)
_cell_angle_beta                 93.579(2)
_cell_angle_gamma                108.074(1)
_cell_formula_units_Z            1
_cell_length_a                   9.0227(3)
_cell_length_b                   12.0364(4)
_cell_length_c                   18.7791(5)
_cell_measurement_reflns_used    34858
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      1.11
_cell_volume                     1874.49(10)
_computing_cell_refinement       Peakref
_computing_data_collection       Apex3
_computing_data_reduction        'Eval15, Sadabs'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50304
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_min         1.122
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.800
_exptl_absorpt_correction_T_max  0.9598
_exptl_absorpt_correction_T_min  0.7563
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            'light green'
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_description       block
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.172
_refine_diff_density_min         -0.639
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         8627
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0461
_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)+(0.0663P)²+2.1783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1297
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7288
_reflns_number_total             8627
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d6dt00659k2.cif
_cod_data_source_block           l1347a
_cod_original_cell_volume        1874.50(10)
_cod_database_code               7721055
_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, -z'
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 0.500000 0.500000 0.500000 0.01397(10) Uani 1 2 d S . P . .
Cl1 Cl 0.28672(6) 0.41381(5) 0.39716(3) 0.01946(12) Uani 1 1 d . . . . .
N1 N 0.5442(2) 0.67709(16) 0.48709(9) 0.0168(3) Uani 1 1 d . . . . .
N2 N 0.6732(2) 0.49176(16) 0.43103(9) 0.0161(3) Uani 1 1 d . . . . .
C1 C 0.5447(3) 0.7643(2) 0.54610(12) 0.0210(4) Uani 1 1 d . . . . .
H1 H 0.516310 0.741797 0.590124 0.025 Uiso 1 1 calc R U . . .
C2 C 0.5844(3) 0.8846(2) 0.54562(13) 0.0247(5) Uani 1 1 d . . . . .
H2 H 0.579374 0.942877 0.587695 0.030 Uiso 1 1 calc R U . . .
C3 C 0.6317(3) 0.9185(2) 0.48236(13) 0.0251(5) Uani 1 1 d . . . . .
H3 H 0.661677 1.000745 0.480673 0.030 Uiso 1 1 calc R U . . .
C4 C 0.6346(3) 0.83098(19) 0.42198(12) 0.0204(4) Uani 1 1 d . . . . .
H4 H 0.668913 0.852733 0.378563 0.025 Uiso 1 1 calc R U . . .
C5 C 0.5868(2) 0.70966(18) 0.42492(11) 0.0160(4) Uani 1 1 d . . . . .
C6 C 0.5890(2) 0.61445(18) 0.35936(11) 0.0160(4) Uani 1 1 d . . . . .
C7 C 0.6887(2) 0.53983(18) 0.37222(11) 0.0157(4) Uani 1 1 d . . . . .
C8 C 0.8055(2) 0.53134(19) 0.32769(12) 0.0192(4) Uani 1 1 d . . . . .
H8 H 0.813117 0.564391 0.285928 0.023 Uiso 1 1 calc R U . . .
C9 C 0.9096(2) 0.4746(2) 0.34488(12) 0.0216(4) Uani 1 1 d . . . . .
H9 H 0.989173 0.467821 0.315040 0.026 Uiso 1 1 calc R U . . .
C10 C 0.8962(2) 0.4277(2) 0.40630(12) 0.0207(4) Uani 1 1 d . . . . .
H10 H 0.967207 0.389283 0.419823 0.025 Uiso 1 1 calc R U . . .
C11 C 0.7771(2) 0.43811(19) 0.44750(12) 0.0194(4) Uani 1 1 d . . . . .
H11 H 0.768113 0.405801 0.489545 0.023 Uiso 1 1 calc R U . . .
C12 C 0.5194(2) 0.60639(19) 0.29200(11) 0.0171(4) Uani 1 1 d . . . . .
C13 C 0.4224(3) 0.68339(19) 0.27962(11) 0.0185(4) Uani 1 1 d . . . . .
C14 C 0.2867(3) 0.6746(2) 0.31241(12) 0.0213(4) Uani 1 1 d . . . . .
H14 H 0.260918 0.624999 0.345955 0.026 Uiso 1 1 calc R U . . .
C15 C 0.1879(3) 0.7378(2) 0.29668(13) 0.0241(5) Uani 1 1 d . . . . .
H15 H 0.095819 0.730168 0.319846 0.029 Uiso 1 1 calc R U . . .
C16 C 0.2205(3) 0.8117(2) 0.24796(13) 0.0227(4) Uani 1 1 d . . . . .
C17 C 0.3594(3) 0.8227(2) 0.21756(14) 0.0301(5) Uani 1 1 d . . . . .
H17 H 0.386875 0.874507 0.185310 0.036 Uiso 1 1 calc R U . . .
C18 C 0.4593(3) 0.7610(2) 0.23264(14) 0.0286(5) Uani 1 1 d . . . . .
H18 H 0.553436 0.771316 0.210952 0.034 Uiso 1 1 calc R U . . .
C19 C 0.5110(2) 0.5079(2) 0.22580(11) 0.0183(4) Uani 1 1 d . . . . .
C20 C 0.4326(3) 0.3886(2) 0.22510(13) 0.0278(5) Uani 1 1 d . . . . .
H20 H 0.393473 0.369599 0.268331 0.033 Uiso 1 1 calc R U . . .
C21 C 0.4103(3) 0.2961(2) 0.16204(13) 0.0313(5) Uani 1 1 d . . . . .
H21 H 0.355399 0.215375 0.163179 0.038 Uiso 1 1 calc R U . . .
C22 C 0.4664(3) 0.3191(2) 0.09737(12) 0.0250(5) Uani 1 1 d . . . . .
C23 C 0.5487(3) 0.4385(2) 0.09916(13) 0.0283(5) Uani 1 1 d . . . . .
H23 H 0.591285 0.457086 0.056497 0.034 Uiso 1 1 calc R U . . .
C24 C 0.5705(3) 0.5315(2) 0.16162(12) 0.0247(5) Uani 1 1 d . . . . .
H24 H 0.626475 0.612185 0.160663 0.030 Uiso 1 1 calc R U . . .
C25 C 0.1106(3) 0.8786(2) 0.22662(14) 0.0286(5) Uani 1 1 d . . . . .
C26 C 0.1930(4) 1.0148(3) 0.25465(19) 0.0442(7) Uani 1 1 d . . . . .
H26A H 0.212386 1.036386 0.308598 0.066 Uiso 1 1 calc R U . . .
H26B H 0.125954 1.057159 0.238049 0.066 Uiso 1 1 calc R U . . .
H26C H 0.293475 1.038026 0.235260 0.066 Uiso 1 1 calc R U . . .
C27 C -0.0439(3) 0.8438(3) 0.2585(2) 0.0473(8) Uani 1 1 d . . . . .
H27A H -0.100438 0.757323 0.238969 0.071 Uiso 1 1 calc R U . . .
H27B H -0.108838 0.889807 0.244810 0.071 Uiso 1 1 calc R U . . .
H27C H -0.021714 0.861937 0.312327 0.071 Uiso 1 1 calc R U . . .
C28 C 0.0718(5) 0.8468(4) 0.14237(17) 0.0548(9) Uani 1 1 d . . . . .
H28A H 0.168976 0.873308 0.120863 0.082 Uiso 1 1 calc R U . . .
H28B H -0.000316 0.887407 0.128609 0.082 Uiso 1 1 calc R U . . .
H28C H 0.021881 0.759278 0.123875 0.082 Uiso 1 1 calc R U . . .
C29 C 0.4406(4) 0.2190(2) 0.02689(13) 0.0342(6) Uani 1 1 d . . . . .
C30 C 0.5987(6) 0.2028(5) 0.0118(2) 0.0915(17) Uani 1 1 d . . . . .
H30A H 0.644707 0.183007 0.054090 0.137 Uiso 1 1 calc R U . . .
H30B H 0.670412 0.277749 0.004103 0.137 Uiso 1 1 calc R U . . .
H30C H 0.581904 0.137184 -0.032286 0.137 Uiso 1 1 calc R U . . .
C31 C 0.3306(8) 0.0996(3) 0.0326(2) 0.109(2) Uani 1 1 d . . . . .
H31A H 0.368174 0.079219 0.076573 0.163 Uiso 1 1 calc R U . . .
H31B H 0.326891 0.036994 -0.011258 0.163 Uiso 1 1 calc R U . . .
H31C H 0.224845 0.104612 0.036293 0.163 Uiso 1 1 calc R U . . .
C32 C 0.3791(6) 0.2534(3) -0.03902(18) 0.0684(12) Uani 1 1 d . . . . .
H32A H 0.359425 0.187031 -0.083020 0.103 Uiso 1 1 calc R U . . .
H32B H 0.457191 0.325975 -0.046278 0.103 Uiso 1 1 calc R U . . .
H32C H 0.280719 0.269338 -0.030472 0.103 Uiso 1 1 calc R U . . .
Cl2 Cl 0.97209(11) 0.20981(9) 0.52748(5) 0.0625(3) Uani 1 1 d D U . . .
Cl3 Cl 0.86277(10) 0.10808(7) 0.37141(4) 0.04669(19) Uani 1 1 d D U . . .
C33 C 1.0241(3) 0.1558(3) 0.44162(16) 0.0443(7) Uani 1 1 d D U . . .
H33A H 1.061813 0.087390 0.443532 0.053 Uiso 1 1 calc R U . . .
H33B H 1.111227 0.220425 0.430336 0.053 Uiso 1 1 calc R U . . .
Cl4 Cl -0.06142(10) 0.48331(8) 0.14419(4) 0.04857(19) Uani 1 1 d D U . . .
Cl5A Cl 0.1191(18) 0.4129(17) 0.0365(4) 0.145(4) Uani 0.36(2) 1 d D U P A 1
Cl5B Cl 0.1498(6) 0.4588(10) 0.03680(16) 0.119(2) Uani 0.64(2) 1 d D U P A 2
C34 C 0.1296(4) 0.4890(4) 0.12740(18) 0.0558(9) Uani 1 1 d D U . . .
H34A H 0.198784 0.573905 0.136069 0.067 Uiso 0.36(2) 1 calc R U P A 1
H34B H 0.173897 0.450557 0.160961 0.067 Uiso 0.36(2) 1 calc R U P A 1
H34C H 0.203791 0.570352 0.152080 0.067 Uiso 0.64(2) 1 calc R U P A 2
H34D H 0.159284 0.430165 0.149698 0.067 Uiso 0.64(2) 1 calc R U P A 2
Cl6A Cl 0.6644(3) 0.0737(3) 0.2026(2) 0.0984(11) Uani 0.757(9) 1 d D U P B 3
Cl7A Cl 0.9488(3) 0.1665(2) 0.14038(16) 0.0890(9) Uani 0.757(9) 1 d D U P B 3
C35A C 0.8237(9) 0.2004(5) 0.2029(5) 0.070(2) Uani 0.757(9) 1 d D U P B 3
H35A H 0.883839 0.233901 0.253016 0.085 Uiso 0.757(9) 1 calc R U P B 3
H35B H 0.784457 0.262810 0.190025 0.085 Uiso 0.757(9) 1 calc R U P B 3
Cl6B Cl 0.6794(19) 0.0630(9) 0.1930(9) 0.171(6) Uani 0.243(9) 1 d D U P B 4
Cl7B Cl 0.9800(17) 0.2219(17) 0.1914(14) 0.181(7) Uani 0.243(9) 1 d D U P B 4
C35B C 0.791(2) 0.2149(11) 0.212(3) 0.076(8) Uani 0.243(9) 1 d D U P B 4
H35C H 0.794995 0.254813 0.263901 0.091 Uiso 0.243(9) 1 calc R U P B 4
H35D H 0.744227 0.255824 0.180490 0.091 Uiso 0.243(9) 1 calc R U P B 4
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_diffrn_orient_matrix_type
_diffrn_orient_matrix_UB_11
_diffrn_orient_matrix_UB_12
_diffrn_orient_matrix_UB_13
_diffrn_orient_matrix_UB_21
_diffrn_orient_matrix_UB_22
_diffrn_orient_matrix_UB_23
_diffrn_orient_matrix_UB_31
_diffrn_orient_matrix_UB_32
_diffrn_orient_matrix_UB_33
'Nonius RMAT' -0.0103470 0.0808365 0.0200686 0.0414836 0.0269510 -0.0437874
-0.1096758 -0.0295927 -0.0267060
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
N2 Ni1 N2 180.0 . 2_666 ?
N2 Ni1 N1 94.54(7) . 2_666 ?
N2 Ni1 N1 85.46(7) 2_666 2_666 ?
N2 Ni1 N1 85.45(7) . . ?
N2 Ni1 N1 94.55(7) 2_666 . ?
N1 Ni1 N1 180.0 2_666 . ?
N2 Ni1 Cl1 87.11(5) . 2_666 ?
N2 Ni1 Cl1 92.89(5) 2_666 2_666 ?
N1 Ni1 Cl1 92.85(5) 2_666 2_666 ?
N1 Ni1 Cl1 87.15(5) . 2_666 ?
N2 Ni1 Cl1 92.89(5) . . ?
N2 Ni1 Cl1 87.11(5) 2_666 . ?
N1 Ni1 Cl1 87.15(5) 2_666 . ?
N1 Ni1 Cl1 92.85(5) . . ?
Cl1 Ni1 Cl1 180.0 2_666 . ?
C1 N1 C5 118.19(18) . . ?
C1 N1 Ni1 118.32(14) . . ?
C5 N1 Ni1 123.18(14) . . ?
C11 N2 C7 118.06(18) . . ?
C11 N2 Ni1 118.25(14) . . ?
C7 N2 Ni1 123.66(14) . . ?
N1 C1 C2 123.3(2) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C1 C2 C3 118.5(2) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.0(2) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.7(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.22(19) . . ?
N1 C5 C6 118.89(18) . . ?
C4 C5 C6 119.84(18) . . ?
C12 C6 C5 121.32(18) . . ?
C12 C6 C7 122.76(19) . . ?
C5 C6 C7 115.54(17) . . ?
N2 C7 C8 121.51(19) . . ?
N2 C7 C6 118.64(17) . . ?
C8 C7 C6 119.55(18) . . ?
C9 C8 C7 119.6(2) . . ?
C9 C8 H8 120.2 . . ?
C7 C8 H8 120.2 . . ?
C8 C9 C10 119.0(2) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
C11 C10 C9 118.5(2) . . ?
C11 C10 H10 120.8 . . ?
C9 C10 H10 120.8 . . ?
N2 C11 C10 123.4(2) . . ?
N2 C11 H11 118.3 . . ?
C10 C11 H11 118.3 . . ?
C6 C12 C13 122.27(19) . . ?
C6 C12 C19 122.88(19) . . ?
C13 C12 C19 114.19(17) . . ?
C14 C13 C18 117.8(2) . . ?
C14 C13 C12 119.97(19) . . ?
C18 C13 C12 122.14(19) . . ?
C13 C14 C15 120.8(2) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
C16 C15 C14 121.8(2) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C17 C16 C15 116.7(2) . . ?
C17 C16 C25 120.0(2) . . ?
C15 C16 C25 123.3(2) . . ?
C18 C17 C16 122.3(2) . . ?
C18 C17 H17 118.8 . . ?
C16 C17 H17 118.8 . . ?
C17 C18 C13 120.5(2) . . ?
C17 C18 H18 119.8 . . ?
C13 C18 H18 119.8 . . ?
C20 C19 C24 117.5(2) . . ?
C20 C19 C12 119.82(19) . . ?
C24 C19 C12 122.5(2) . . ?
C19 C20 C21 121.1(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C22 C21 C20 121.7(2) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C23 C22 C21 116.8(2) . . ?
C23 C22 C29 120.6(2) . . ?
C21 C22 C29 122.6(2) . . ?
C22 C23 C24 121.9(2) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C23 C24 C19 120.9(2) . . ?
C23 C24 H24 119.6 . . ?
C19 C24 H24 119.6 . . ?
C27 C25 C26 108.7(2) . . ?
C27 C25 C28 108.1(3) . . ?
C26 C25 C28 109.0(3) . . ?
C27 C25 C16 112.1(2) . . ?
C26 C25 C16 109.6(2) . . ?
C28 C25 C16 109.2(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C32 109.6(4) . . ?
C31 C29 C30 107.7(4) . . ?
C32 C29 C30 106.7(3) . . ?
C31 C29 C22 112.5(2) . . ?
C32 C29 C22 110.8(2) . . ?
C30 C29 C22 109.4(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Cl2 C33 Cl3 111.12(16) . . ?
Cl2 C33 H33A 109.4 . . ?
Cl3 C33 H33A 109.4 . . ?
Cl2 C33 H33B 109.4 . . ?
Cl3 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
Cl5B C34 Cl4 113.8(2) . . ?
Cl5A C34 Cl4 108.1(5) . . ?
Cl5A C34 H34A 110.1 . . ?
Cl4 C34 H34A 110.1 . . ?
Cl5A C34 H34B 110.1 . . ?
Cl4 C34 H34B 110.1 . . ?
H34A C34 H34B 108.4 . . ?
Cl5B C34 H34C 108.8 . . ?
Cl4 C34 H34C 108.8 . . ?
Cl5B C34 H34D 108.8 . . ?
Cl4 C34 H34D 108.8 . . ?
H34C C34 H34D 107.7 . . ?
Cl6A C35A Cl7A 111.9(4) . . ?
Cl6A C35A H35A 109.2 . . ?
Cl7A C35A H35A 109.2 . . ?
Cl6A C35A H35B 109.2 . . ?
Cl7A C35A H35B 109.2 . . ?
H35A C35A H35B 107.9 . . ?
Cl6B C35B Cl7B 106.7(9) . . ?
Cl6B C35B H35C 110.4 . . ?
Cl7B C35B H35C 110.4 . . ?
Cl6B C35B H35D 110.4 . . ?
Cl7B C35B H35D 110.4 . . ?
H35C C35B H35D 108.6 . . ?
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 N2 2.1032(17) . ?
Ni1 N2 2.1033(17) 2_666 ?
Ni1 N1 2.1140(18) 2_666 ?
Ni1 N1 2.1140(18) . ?
Ni1 Cl1 2.4373(5) 2_666 ?
Ni1 Cl1 2.4373(5) . ?
N1 C1 1.350(3) . ?
N1 C5 1.351(3) . ?
N2 C11 1.348(3) . ?
N2 C7 1.349(3) . ?
C1 C2 1.382(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.379(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.496(3) . ?
C6 C12 1.347(3) . ?
C6 C7 1.497(3) . ?
C7 C8 1.400(3) . ?
C8 C9 1.382(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.386(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.384(3) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.500(3) . ?
C12 C19 1.501(3) . ?
C13 C14 1.390(3) . ?
C13 C18 1.400(3) . ?
C14 C15 1.394(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(3) . ?
C16 C25 1.541(3) . ?
C17 C18 1.385(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 C24 1.399(3) . ?
C20 C21 1.394(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.390(3) . ?
C22 C29 1.535(3) . ?
C23 C24 1.391(3) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C27 1.526(4) . ?
C25 C26 1.529(4) . ?
C25 C28 1.536(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.503(5) . ?
C29 C32 1.513(4) . ?
C29 C30 1.534(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
Cl2 C33 1.753(3) . ?
Cl3 C33 1.761(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
Cl4 C34 1.755(3) . ?
Cl5A C34 1.736(6) . ?
Cl5B C34 1.695(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 H34C 0.9900 . ?
C34 H34D 0.9900 . ?
Cl6A C35A 1.740(4) . ?
Cl7A C35A 1.750(6) . ?
C35A H35A 0.9900 . ?
C35A H35B 0.9900 . ?
Cl6B C35B 1.737(8) . ?
Cl7B C35B 1.752(8) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
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
C5 N1 C1 C2 0.9(3) . . . . ?
Ni1 N1 C1 C2 174.70(17) . . . . ?
N1 C1 C2 C3 -2.4(3) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C2 C3 C4 C5 1.4(3) . . . . ?
C1 N1 C5 C4 1.8(3) . . . . ?
Ni1 N1 C5 C4 -171.66(15) . . . . ?
C1 N1 C5 C6 179.18(18) . . . . ?
Ni1 N1 C5 C6 5.7(2) . . . . ?
C3 C4 C5 N1 -3.0(3) . . . . ?
C3 C4 C5 C6 179.7(2) . . . . ?
N1 C5 C6 C12 131.2(2) . . . . ?
C4 C5 C6 C12 -51.4(3) . . . . ?
N1 C5 C6 C7 -55.7(2) . . . . ?
C4 C5 C6 C7 121.7(2) . . . . ?
C11 N2 C7 C8 2.1(3) . . . . ?
Ni1 N2 C7 C8 -179.62(15) . . . . ?
C11 N2 C7 C6 -171.58(18) . . . . ?
Ni1 N2 C7 C6 6.7(3) . . . . ?
C12 C6 C7 N2 -138.3(2) . . . . ?
C5 C6 C7 N2 48.7(3) . . . . ?
C12 C6 C7 C8 47.9(3) . . . . ?
C5 C6 C7 C8 -125.1(2) . . . . ?
N2 C7 C8 C9 -1.3(3) . . . . ?
C6 C7 C8 C9 172.36(19) . . . . ?
C7 C8 C9 C10 -0.3(3) . . . . ?
C8 C9 C10 C11 0.9(3) . . . . ?
C7 N2 C11 C10 -1.4(3) . . . . ?
Ni1 N2 C11 C10 -179.81(17) . . . . ?
C9 C10 C11 N2 -0.1(3) . . . . ?
C5 C6 C12 C13 -6.2(3) . . . . ?
C7 C6 C12 C13 -178.77(18) . . . . ?
C5 C6 C12 C19 -176.32(18) . . . . ?
C7 C6 C12 C19 11.1(3) . . . . ?
C6 C12 C13 C14 -62.0(3) . . . . ?
C19 C12 C13 C14 109.0(2) . . . . ?
C6 C12 C13 C18 121.3(3) . . . . ?
C19 C12 C13 C18 -67.8(3) . . . . ?
C18 C13 C14 C15 2.3(3) . . . . ?
C12 C13 C14 C15 -174.6(2) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C14 C15 C16 C17 -2.1(4) . . . . ?
C14 C15 C16 C25 177.3(2) . . . . ?
C15 C16 C17 C18 2.0(4) . . . . ?
C25 C16 C17 C18 -177.5(2) . . . . ?
C16 C17 C18 C13 0.3(4) . . . . ?
C14 C13 C18 C17 -2.5(4) . . . . ?
C12 C13 C18 C17 174.3(2) . . . . ?
C6 C12 C19 C20 61.3(3) . . . . ?
C13 C12 C19 C20 -109.6(2) . . . . ?
C6 C12 C19 C24 -123.1(2) . . . . ?
C13 C12 C19 C24 66.0(3) . . . . ?
C24 C19 C20 C21 -1.7(4) . . . . ?
C12 C19 C20 C21 174.1(2) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C20 C21 C22 C23 1.3(4) . . . . ?
C20 C21 C22 C29 -178.9(2) . . . . ?
C21 C22 C23 C24 -1.8(4) . . . . ?
C29 C22 C23 C24 178.3(2) . . . . ?
C22 C23 C24 C19 0.6(4) . . . . ?
C20 C19 C24 C23 1.2(3) . . . . ?
C12 C19 C24 C23 -174.5(2) . . . . ?
C17 C16 C25 C27 173.4(3) . . . . ?
C15 C16 C25 C27 -6.0(4) . . . . ?
C17 C16 C25 C26 -65.8(3) . . . . ?
C15 C16 C25 C26 114.8(3) . . . . ?
C17 C16 C25 C28 53.6(3) . . . . ?
C15 C16 C25 C28 -125.8(3) . . . . ?
C23 C22 C29 C31 -172.0(4) . . . . ?
C21 C22 C29 C31 8.2(5) . . . . ?
C23 C22 C29 C32 -48.9(4) . . . . ?
C21 C22 C29 C32 131.3(3) . . . . ?
C23 C22 C29 C30 68.4(4) . . . . ?
C21 C22 C29 C30 -111.4(4) . . . . ?
