#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:44:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179861 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/57/7015779.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_7015779
loop_
_publ_author_name
'Liu, Zhi-hong'
'Xu, Yan-Chao'
'Xie, Ling-Zhi'
'Sun, Hong-Mei'
'Shen, Qi'
'Zhang, Yong'
_publ_section_title
;
 Controlled synthesis of nickel(II) dihalides bearing two different or
 identical N-heterocyclic carbene ligands and the influence of carbene
 ligands on their structures and catalysis.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4697
_journal_page_last               4706
_journal_paper_doi               10.1039/c1dt10077g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C36 H52 Cl2 N4 Ni'
_chemical_formula_sum            'C36 H52 Cl2 N4 Ni'
_chemical_formula_weight         670.43
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.117(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5520(11)
_cell_length_b                   13.6298(12)
_cell_length_c                   21.938(2)
_cell_measurement_reflns_used    11768
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25.3
_cell_measurement_theta_min      3.1
_cell_volume                     3655.3(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35003
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    0.706
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6688
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0266P)²+2.6280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0835
_refine_ls_wR_factor_ref         0.0862
_reflns_number_gt                6048
_reflns_number_total             6688
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10077g.txt
_cod_data_source_block           shelxl
_cod_original_cell_volume        3655.2(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7015779
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.61373(2) 0.36363(2) 0.856257(13) 0.02185(9) Uani 1 1 d . . .
Cl1 Cl 0.61047(5) 0.29919(4) 0.94692(3) 0.03608(15) Uani 1 1 d . . .
Cl2 Cl 0.63929(5) 0.43305(4) 0.77081(3) 0.03090(14) Uani 1 1 d . . .
N1 N 0.68713(14) 0.17222(13) 0.81232(8) 0.0211(4) Uani 1 1 d . . .
N2 N 0.51986(14) 0.20539(12) 0.77082(8) 0.0205(4) Uani 1 1 d . . .
N3 N 0.51048(16) 0.53518(13) 0.89681(9) 0.0285(4) Uani 1 1 d . . .
N4 N 0.68412(16) 0.55562(14) 0.91461(9) 0.0331(5) Uani 1 1 d . . .
C1 C 0.60724(17) 0.23924(15) 0.81418(9) 0.0199(4) Uani 1 1 d . . .
C2 C 0.65053(18) 0.10015(16) 0.76791(10) 0.0259(5) Uani 1 1 d . . .
H2 H 0.6917 0.0466 0.7577 0.031 Uiso 1 1 calc R . .
C3 C 0.54565(18) 0.12088(16) 0.74220(10) 0.0259(5) Uani 1 1 d . . .
H3 H 0.4980 0.0845 0.7103 0.031 Uiso 1 1 calc R . .
C4 C 0.78981(17) 0.16473(16) 0.85832(10) 0.0233(5) Uani 1 1 d . . .
C5 C 0.88120(18) 0.21638(17) 0.84891(11) 0.0279(5) Uani 1 1 d . . .
C6 C 0.97744(19) 0.20617(19) 0.89443(12) 0.0373(6) Uani 1 1 d . . .
H6 H 1.0408 0.2412 0.8901 0.045 Uiso 1 1 calc R . .
C7 C 0.9830(2) 0.1464(2) 0.94560(12) 0.0403(6) Uani 1 1 d . . .
H7 H 1.0496 0.1413 0.9763 0.048 Uiso 1 1 calc R . .
C8 C 0.8928(2) 0.09407(19) 0.95284(11) 0.0360(6) Uani 1 1 d . . .
H8 H 0.8982 0.0523 0.9881 0.043 Uiso 1 1 calc R . .
C9 C 0.79387(19) 0.10182(17) 0.90897(10) 0.0279(5) Uani 1 1 d . . .
C10 C 0.87762(19) 0.27410(18) 0.78941(12) 0.0333(6) Uani 1 1 d . . .
H10 H 0.7997 0.2926 0.7714 0.040 Uiso 1 1 calc R . .
C11 C 0.9446(2) 0.36797(18) 0.80039(14) 0.0423(7) Uani 1 1 d . . .
H11A H 0.9192 0.4090 0.8309 0.063 Uiso 1 1 calc R . .
H11B H 0.9360 0.4038 0.7608 0.063 Uiso 1 1 calc R . .
H11C H 1.0220 0.3517 0.8165 0.063 Uiso 1 1 calc R . .
C12 C 0.9164(2) 0.2095(2) 0.74151(13) 0.0462(7) Uani 1 1 d . . .
H12A H 0.9926 0.1900 0.7583 0.069 Uiso 1 1 calc R . .
H12B H 0.9112 0.2464 0.7026 0.069 Uiso 1 1 calc R . .
H12C H 0.8703 0.1508 0.7330 0.069 Uiso 1 1 calc R . .
C13 C 0.6970(2) 0.03905(18) 0.91584(12) 0.0364(6) Uani 1 1 d . . .
H13 H 0.6305 0.0657 0.8865 0.044 Uiso 1 1 calc R . .
C14 C 0.6755(2) 0.0414(2) 0.98164(13) 0.0498(7) Uani 1 1 d . . .
H14A H 0.7359 0.0090 1.0109 0.075 Uiso 1 1 calc R . .
H14B H 0.6069 0.0071 0.9816 0.075 Uiso 1 1 calc R . .
H14C H 0.6699 0.1097 0.9946 0.075 Uiso 1 1 calc R . .
C15 C 0.7124(3) -0.0669(2) 0.89602(15) 0.0564(8) Uani 1 1 d . . .
H15A H 0.7258 -0.0673 0.8537 0.085 Uiso 1 1 calc R . .
H15B H 0.6463 -0.1049 0.8964 0.085 Uiso 1 1 calc R . .
H15C H 0.7750 -0.0963 0.9253 0.085 Uiso 1 1 calc R . .
C16 C 0.41021(17) 0.24617(15) 0.75817(10) 0.0218(5) Uani 1 1 d . . .
C17 C 0.34628(18) 0.22963(16) 0.80220(10) 0.0253(5) Uani 1 1 d . . .
C18 C 0.24032(19) 0.26614(18) 0.78772(12) 0.0336(6) Uani 1 1 d . . .
H18 H 0.1953 0.2575 0.8167 0.040 Uiso 1 1 calc R . .
C19 C 0.1988(2) 0.31466(19) 0.73225(13) 0.0382(6) Uani 1 1 d . . .
H19 H 0.1260 0.3390 0.7236 0.046 Uiso 1 1 calc R . .
C20 C 0.26222(19) 0.32796(18) 0.68958(12) 0.0333(6) Uani 1 1 d . . .
H20 H 0.2321 0.3603 0.6512 0.040 Uiso 1 1 calc R . .
C21 C 0.37021(18) 0.29485(16) 0.70147(11) 0.0257(5) Uani 1 1 d . . .
C22 C 0.3872(2) 0.16922(17) 0.86105(11) 0.0299(5) Uani 1 1 d . . .
H22 H 0.4682 0.1786 0.8743 0.036 Uiso 1 1 calc R . .
C23 C 0.3379(2) 0.2000(2) 0.91581(12) 0.0471(7) Uani 1 1 d . . .
H23A H 0.3476 0.2708 0.9227 0.071 Uiso 1 1 calc R . .
H23B H 0.3748 0.1647 0.9537 0.071 Uiso 1 1 calc R . .
H23C H 0.2597 0.1842 0.9061 0.071 Uiso 1 1 calc R . .
C24 C 0.3658(2) 0.06042(19) 0.84687(13) 0.0442(7) Uani 1 1 d . . .
H24A H 0.2868 0.0491 0.8335 0.066 Uiso 1 1 calc R . .
H24B H 0.3955 0.0219 0.8846 0.066 Uiso 1 1 calc R . .
H24C H 0.4012 0.0405 0.8134 0.066 Uiso 1 1 calc R . .
C25 C 0.43559(19) 0.30889(17) 0.65198(11) 0.0305(5) Uani 1 1 d . . .
H25 H 0.5124 0.2872 0.6698 0.037 Uiso 1 1 calc R . .
C26 C 0.4381(2) 0.41698(19) 0.63281(12) 0.0407(6) Uani 1 1 d . . .
H26A H 0.3645 0.4376 0.6111 0.061 Uiso 1 1 calc R . .
H26B H 0.4884 0.4249 0.6049 0.061 Uiso 1 1 calc R . .
H26C H 0.4631 0.4575 0.6702 0.061 Uiso 1 1 calc R . .
C27 C 0.3883(2) 0.2450(2) 0.59509(12) 0.0423(6) Uani 1 1 d . . .
H27A H 0.3897 0.1761 0.6079 0.063 Uiso 1 1 calc R . .
H27B H 0.4321 0.2531 0.5637 0.063 Uiso 1 1 calc R . .
H27C H 0.3126 0.2648 0.5771 0.063 Uiso 1 1 calc R . .
C28 C 0.60408(18) 0.49071(16) 0.89101(10) 0.0266(5) Uani 1 1 d . . .
C29 C 0.5322(2) 0.62701(18) 0.92376(12) 0.0400(6) Uani 1 1 d . . .
H29 H 0.4804 0.6724 0.9327 0.048 Uiso 1 1 calc R . .
C30 C 0.6404(2) 0.63918(19) 0.93472(12) 0.0427(7) Uani 1 1 d . . .
H30 H 0.6801 0.6952 0.9530 0.051 Uiso 1 1 calc R . .
C31 C 0.40089(19) 0.49358(18) 0.87192(11) 0.0319(5) Uani 1 1 d . . .
H31 H 0.4103 0.4221 0.8643 0.038 Uiso 1 1 calc R . .
C32 C 0.3309(2) 0.5024(3) 0.91906(15) 0.0571(8) Uani 1 1 d . . .
H32A H 0.3698 0.4741 0.9590 0.086 Uiso 1 1 calc R . .
H32B H 0.2620 0.4672 0.9038 0.086 Uiso 1 1 calc R . .
H32C H 0.3156 0.5718 0.9251 0.086 Uiso 1 1 calc R . .
C33 C 0.3497(3) 0.5400(3) 0.80983(14) 0.0617(9) Uani 1 1 d . . .
H33A H 0.3395 0.6104 0.8157 0.093 Uiso 1 1 calc R . .
H33B H 0.2786 0.5094 0.7926 0.093 Uiso 1 1 calc R . .
H33C H 0.3977 0.5306 0.7808 0.093 Uiso 1 1 calc R . .
C34 C 0.8002(2) 0.5349(2) 0.91657(14) 0.0475(7) Uani 1 1 d . . .
H34 H 0.8025 0.4963 0.8781 0.057 Uiso 1 1 calc R . .
C35 C 0.8485(3) 0.4713(3) 0.97189(19) 0.0761(11) Uani 1 1 d . . .
H35A H 0.8560 0.5094 1.0105 0.114 Uiso 1 1 calc R . .
H35B H 0.9207 0.4479 0.9683 0.114 Uiso 1 1 calc R . .
H35C H 0.8004 0.4149 0.9729 0.114 Uiso 1 1 calc R . .
C36 C 0.8636(3) 0.6274(3) 0.91394(19) 0.0813(12) Uani 1 1 d . . .
H36A H 0.8266 0.6668 0.8780 0.122 Uiso 1 1 calc R . .
H36B H 0.9375 0.6109 0.9096 0.122 Uiso 1 1 calc R . .
H36C H 0.8680 0.6650 0.9525 0.122 Uiso 1 1 calc R . .
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_
_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
C28 Ni1 C1 173.10(9) . . ?
C28 Ni1 Cl1 89.15(7) . . ?
C1 Ni1 Cl1 94.30(6) . . ?
C28 Ni1 Cl2 89.12(7) . . ?
C1 Ni1 Cl2 88.19(6) . . ?
Cl1 Ni1 Cl2 172.51(3) . . ?
C1 N1 C2 111.53(17) . . ?
C1 N1 C4 124.76(17) . . ?
C2 N1 C4 122.68(17) . . ?
C1 N2 C3 111.42(17) . . ?
C1 N2 C16 125.68(17) . . ?
C3 N2 C16 122.74(17) . . ?
C28 N3 C29 110.7(2) . . ?
C28 N3 C31 123.38(18) . . ?
C29 N3 C31 125.7(2) . . ?
C28 N4 C30 110.4(2) . . ?
C28 N4 C34 122.0(2) . . ?
C30 N4 C34 127.6(2) . . ?
N2 C1 N1 103.51(17) . . ?
N2 C1 Ni1 125.08(15) . . ?
N1 C1 Ni1 130.80(15) . . ?
C3 C2 N1 106.48(19) . . ?
C3 C2 H2 126.8 . . ?
N1 C2 H2 126.8 . . ?
C2 C3 N2 107.04(19) . . ?
C2 C3 H3 126.5 . . ?
N2 C3 H3 126.5 . . ?
C9 C4 C5 122.9(2) . . ?
C9 C4 N1 117.64(19) . . ?
C5 C4 N1 119.39(19) . . ?
C6 C5 C4 116.8(2) . . ?
C6 C5 C10 121.5(2) . . ?
C4 C5 C10 121.5(2) . . ?
C7 C6 C5 121.4(2) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 120.7(2) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C7 C8 C9 120.6(2) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C4 117.6(2) . . ?
C8 C9 C13 119.8(2) . . ?
C4 C9 C13 122.6(2) . . ?
C5 C10 C11 113.2(2) . . ?
C5 C10 C12 109.9(2) . . ?
C11 C10 C12 110.0(2) . . ?
C5 C10 H10 107.9 . . ?
C11 C10 H10 107.9 . . ?
C12 C10 H10 107.9 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 C14 113.4(2) . . ?
C9 C13 C15 110.3(2) . . ?
C14 C13 C15 110.4(2) . . ?
C9 C13 H13 107.5 . . ?
C14 C13 H13 107.5 . . ?
C15 C13 H13 107.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21 C16 C17 122.8(2) . . ?
C21 C16 N2 119.01(19) . . ?
C17 C16 N2 118.11(19) . . ?
C18 C17 C16 116.9(2) . . ?
C18 C17 C22 120.7(2) . . ?
C16 C17 C22 122.3(2) . . ?
C19 C18 C17 121.6(2) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C20 C19 C18 120.3(2) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 121.3(2) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
C20 C21 C16 117.2(2) . . ?
C20 C21 C25 119.1(2) . . ?
C16 C21 C25 123.7(2) . . ?
C17 C22 C24 110.1(2) . . ?
C17 C22 C23 113.6(2) . . ?
C24 C22 C23 110.0(2) . . ?
C17 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 C27 109.9(2) . . ?
C21 C25 C26 111.5(2) . . ?
C27 C25 C26 110.6(2) . . ?
C21 C25 H25 108.2 . . ?
C27 C25 H25 108.2 . . ?
C26 C25 H25 108.2 . . ?
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 . . ?
N4 C28 N3 104.87(19) . . ?
N4 C28 Ni1 129.72(17) . . ?
N3 C28 Ni1 125.41(16) . . ?
C30 C29 N3 106.5(2) . . ?
C30 C29 H29 126.8 . . ?
N3 C29 H29 126.8 . . ?
C29 C30 N4 107.6(2) . . ?
C29 C30 H30 126.2 . . ?
N4 C30 H30 126.2 . . ?
N3 C31 C32 110.8(2) . . ?
N3 C31 C33 110.1(2) . . ?
C32 C31 C33 113.1(2) . . ?
N3 C31 H31 107.5 . . ?
C32 C31 H31 107.5 . . ?
C33 C31 H31 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N4 C34 C36 111.6(3) . . ?
N4 C34 C35 110.4(2) . . ?
C36 C34 C35 113.4(3) . . ?
N4 C34 H34 107.1 . . ?
C36 C34 H34 107.1 . . ?
C35 C34 H34 107.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
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 C28 1.907(2) . ?
Ni1 C1 1.923(2) . ?
Ni1 Cl1 2.1831(7) . ?
Ni1 Cl2 2.1875(6) . ?
N1 C1 1.364(3) . ?
N1 C2 1.386(3) . ?
N1 C4 1.449(3) . ?
N2 C1 1.359(3) . ?
N2 C3 1.385(3) . ?
N2 C16 1.452(3) . ?
N3 C28 1.353(3) . ?
N3 C29 1.385(3) . ?
N3 C31 1.473(3) . ?
N4 C28 1.351(3) . ?
N4 C30 1.379(3) . ?
N4 C34 1.475(3) . ?
C2 C3 1.339(3) . ?
C2 H2 0.9500 . ?
C3 H3 0.9500 . ?
C4 C9 1.395(3) . ?
C4 C5 1.401(3) . ?
C5 C6 1.389(3) . ?
C5 C10 1.516(3) . ?
C6 C7 1.376(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.392(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.522(3) . ?
C10 C11 1.520(3) . ?
C10 C12 1.533(4) . ?
C10 H10 1.0000 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.528(4) . ?
C13 C15 1.533(4) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C21 1.399(3) . ?
C16 C17 1.407(3) . ?
C17 C18 1.388(3) . ?
C17 C22 1.519(3) . ?
C18 C19 1.379(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.371(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.396(3) . ?
C20 H20 0.9500 . ?
C21 C25 1.514(3) . ?
C22 C24 1.526(3) . ?
C22 C23 1.530(3) . ?
C22 H22 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C27 1.527(3) . ?
C25 C26 1.534(3) . ?
C25 H25 1.0000 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 C30 1.335(4) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.506(4) . ?
C31 C33 1.507(4) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.498(4) . ?
C34 C35 1.503(5) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
C3 N2 C1 N1 -1.1(2) . . . . ?
C16 N2 C1 N1 174.51(18) . . . . ?
C3 N2 C1 Ni1 170.83(15) . . . . ?
C16 N2 C1 Ni1 -13.6(3) . . . . ?
C2 N1 C1 N2 1.3(2) . . . . ?
C4 N1 C1 N2 -167.31(18) . . . . ?
C2 N1 C1 Ni1 -169.90(16) . . . . ?
C4 N1 C1 Ni1 21.5(3) . . . . ?
C28 Ni1 C1 N2 -9.9(9) . . . . ?
Cl1 Ni1 C1 N2 110.00(17) . . . . ?
Cl2 Ni1 C1 N2 -77.08(17) . . . . ?
C28 Ni1 C1 N1 159.7(7) . . . . ?
Cl1 Ni1 C1 N1 -80.45(19) . . . . ?
Cl2 Ni1 C1 N1 92.48(19) . . . . ?
C1 N1 C2 C3 -1.1(2) . . . . ?
C4 N1 C2 C3 167.79(19) . . . . ?
N1 C2 C3 N2 0.4(2) . . . . ?
C1 N2 C3 C2 0.4(2) . . . . ?
C16 N2 C3 C2 -175.30(19) . . . . ?
C1 N1 C4 C9 91.4(3) . . . . ?
C2 N1 C4 C9 -76.0(3) . . . . ?
C1 N1 C4 C5 -91.6(3) . . . . ?
C2 N1 C4 C5 101.0(2) . . . . ?
C9 C4 C5 C6 -3.0(3) . . . . ?
N1 C4 C5 C6 -179.8(2) . . . . ?
C9 C4 C5 C10 172.3(2) . . . . ?
N1 C4 C5 C10 -4.5(3) . . . . ?
C4 C5 C6 C7 1.3(4) . . . . ?
C10 C5 C6 C7 -173.9(2) . . . . ?
C5 C6 C7 C8 0.6(4) . . . . ?
C6 C7 C8 C9 -1.0(4) . . . . ?
C7 C8 C9 C4 -0.5(4) . . . . ?
C7 C8 C9 C13 176.6(2) . . . . ?
C5 C4 C9 C8 2.6(3) . . . . ?
N1 C4 C9 C8 179.5(2) . . . . ?
C5 C4 C9 C13 -174.4(2) . . . . ?
N1 C4 C9 C13 2.4(3) . . . . ?
C6 C5 C10 C11 -40.7(3) . . . . ?
C4 C5 C10 C11 144.3(2) . . . . ?
C6 C5 C10 C12 82.7(3) . . . . ?
C4 C5 C10 C12 -92.3(3) . . . . ?
C8 C9 C13 C14 48.4(3) . . . . ?
C4 C9 C13 C14 -134.6(2) . . . . ?
C8 C9 C13 C15 -76.0(3) . . . . ?
C4 C9 C13 C15 101.0(3) . . . . ?
C1 N2 C16 C21 110.5(2) . . . . ?
C3 N2 C16 C21 -74.4(3) . . . . ?
C1 N2 C16 C17 -73.3(3) . . . . ?
C3 N2 C16 C17 101.8(2) . . . . ?
C21 C16 C17 C18 -1.5(3) . . . . ?
N2 C16 C17 C18 -177.52(19) . . . . ?
C21 C16 C17 C22 174.7(2) . . . . ?
N2 C16 C17 C22 -1.4(3) . . . . ?
C16 C17 C18 C19 1.2(3) . . . . ?
C22 C17 C18 C19 -174.9(2) . . . . ?
C17 C18 C19 C20 0.1(4) . . . . ?
C18 C19 C20 C21 -1.3(4) . . . . ?
C19 C20 C21 C16 1.1(3) . . . . ?
C19 C20 C21 C25 178.3(2) . . . . ?
C17 C16 C21 C20 0.3(3) . . . . ?
N2 C16 C21 C20 176.37(19) . . . . ?
C17 C16 C21 C25 -176.8(2) . . . . ?
N2 C16 C21 C25 -0.7(3) . . . . ?
C18 C17 C22 C24 90.8(3) . . . . ?
C16 C17 C22 C24 -85.2(3) . . . . ?
C18 C17 C22 C23 -33.1(3) . . . . ?
C16 C17 C22 C23 150.9(2) . . . . ?
C20 C21 C25 C27 -67.5(3) . . . . ?
C16 C21 C25 C27 109.6(2) . . . . ?
C20 C21 C25 C26 55.5(3) . . . . ?
C16 C21 C25 C26 -127.4(2) . . . . ?
C30 N4 C28 N3 0.0(3) . . . . ?
C34 N4 C28 N3 -179.6(2) . . . . ?
C30 N4 C28 Ni1 179.85(18) . . . . ?
C34 N4 C28 Ni1 0.2(3) . . . . ?
C29 N3 C28 N4 0.0(3) . . . . ?
C31 N3 C28 N4 174.7(2) . . . . ?
C29 N3 C28 Ni1 -179.83(17) . . . . ?
C31 N3 C28 Ni1 -5.2(3) . . . . ?
C1 Ni1 C28 N4 -143.1(7) . . . . ?
Cl1 Ni1 C28 N4 96.7(2) . . . . ?
Cl2 Ni1 C28 N4 -76.0(2) . . . . ?
C1 Ni1 C28 N3 36.7(9) . . . . ?
Cl1 Ni1 C28 N3 -83.45(19) . . . . ?
Cl2 Ni1 C28 N3 103.84(19) . . . . ?
C28 N3 C29 C30 -0.1(3) . . . . ?
C31 N3 C29 C30 -174.6(2) . . . . ?
N3 C29 C30 N4 0.0(3) . . . . ?
C28 N4 C30 C29 0.0(3) . . . . ?
C34 N4 C30 C29 179.6(2) . . . . ?
C28 N3 C31 C32 135.7(2) . . . . ?
C29 N3 C31 C32 -50.4(3) . . . . ?
C28 N3 C31 C33 -98.4(3) . . . . ?
C29 N3 C31 C33 75.4(3) . . . . ?
C28 N4 C34 C36 152.0(3) . . . . ?
C30 N4 C34 C36 -27.5(4) . . . . ?
C28 N4 C34 C35 -81.0(3) . . . . ?
C30 N4 C34 C35 99.5(3) . . . . ?
