#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:44:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179861 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/57/7015780.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_7015780
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 Br2 N4 Ni'
_chemical_formula_sum            'C36 H52 Br2 N4 Ni'
_chemical_formula_weight         759.35
_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                 104.855(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.663(2)
_cell_length_b                   13.596(2)
_cell_length_c                   22.415(4)
_cell_measurement_reflns_used    7480
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3730.1(10)
_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      223(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0290
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16211
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    2.691
_exptl_absorpt_correction_T_max  0.297
_exptl_absorpt_correction_T_min  0.235
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1576
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.45
_refine_diff_density_max         3.089
_refine_diff_density_min         -2.708
_refine_diff_density_rms         0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         6862
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1018
_refine_ls_R_factor_gt           0.0912
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1879P)²+22.3926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2804
_refine_ls_wR_factor_ref         0.2927
_reflns_number_gt                5826
_reflns_number_total             6862
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10077g.txt
_cod_data_source_block           shelxl2
_cod_original_cell_volume        3730.3(12)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7015780
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
Br1 Br 0.85702(9) 0.44946(8) 0.22407(5) 0.0567(4) Uani 1 1 d . . .
Br2 Br 0.85911(9) 0.30696(7) 0.04190(4) 0.0535(3) Uani 1 1 d . . .
Ni1 Ni 0.87290(6) 0.37417(5) 0.13702(3) 0.0160(3) Uani 1 1 d . . .
N1 N 0.9709(4) 0.2172(4) 0.2230(2) 0.0162(10) Uani 1 1 d . . .
N2 N 0.8023(4) 0.1829(4) 0.1823(2) 0.0150(10) Uani 1 1 d . . .
N3 N 0.8099(5) 0.5664(5) 0.0745(3) 0.0302(13) Uani 1 1 d . . .
N4 N 0.9824(5) 0.5466(4) 0.1061(3) 0.0253(12) Uani 1 1 d . . .
C1 C 0.8818(4) 0.2509(4) 0.1790(3) 0.0140(11) Uani 1 1 d . . .
C2 C 0.9468(5) 0.1330(4) 0.2520(3) 0.0211(13) Uani 1 1 d . . .
H2 H 0.9954 0.0967 0.2829 0.025 Uiso 1 1 calc R . .
C3 C 0.8417(5) 0.1136(5) 0.2275(3) 0.0195(13) Uani 1 1 d . . .
H3 H 0.8016 0.0620 0.2389 0.023 Uiso 1 1 calc R . .
C4 C 1.0796(5) 0.2575(4) 0.2348(3) 0.0168(12) Uani 1 1 d . . .
C5 C 1.1407(5) 0.2380(5) 0.1909(3) 0.0222(13) Uani 1 1 d . . .
C6 C 1.2460(6) 0.2749(6) 0.2046(4) 0.0315(16) Uani 1 1 d . . .
H6 H 1.2891 0.2650 0.1767 0.038 Uiso 1 1 calc R . .
C7 C 1.2890(6) 0.3260(6) 0.2586(4) 0.0395(19) Uani 1 1 d . . .
H7 H 1.3601 0.3516 0.2660 0.047 Uiso 1 1 calc R . .
C8 C 1.2317(6) 0.3402(6) 0.3010(4) 0.0330(17) Uani 1 1 d . . .
H8 H 1.2643 0.3726 0.3383 0.040 Uiso 1 1 calc R . .
C9 C 1.1230(5) 0.3066(5) 0.2897(3) 0.0228(13) Uani 1 1 d . . .
C10 C 1.0966(6) 0.1742(5) 0.1345(3) 0.0274(15) Uani 1 1 d . . .
H10 H 1.0163 0.1828 0.1214 0.033 Uiso 1 1 calc R . .
C11 C 1.1204(8) 0.0663(6) 0.1519(4) 0.043(2) Uani 1 1 d . . .
H11A H 1.0867 0.0250 0.1169 0.064 Uiso 1 1 calc R . .
H11B H 1.0909 0.0499 0.1865 0.064 Uiso 1 1 calc R . .
H11C H 1.1987 0.0555 0.1632 0.064 Uiso 1 1 calc R . .
C12 C 1.1423(9) 0.1989(8) 0.0802(4) 0.052(2) Uani 1 1 d . . .
H12A H 1.1445 0.2698 0.0756 0.077 Uiso 1 1 calc R . .
H12B H 1.0961 0.1703 0.0429 0.077 Uiso 1 1 calc R . .
H12C H 1.2156 0.1725 0.0873 0.077 Uiso 1 1 calc R . .
C13 C 1.0616(6) 0.3216(6) 0.3394(3) 0.0309(16) Uani 1 1 d . . .
H13 H 0.9843 0.3028 0.3222 0.037 Uiso 1 1 calc R . .
C14 C 1.0658(7) 0.4298(7) 0.3606(4) 0.046(2) Uani 1 1 d . . .
H14A H 1.1396 0.4460 0.3838 0.069 Uiso 1 1 calc R . .
H14B H 1.0160 0.4392 0.3866 0.069 Uiso 1 1 calc R . .
H14C H 1.0446 0.4724 0.3248 0.069 Uiso 1 1 calc R . .
C15 C 1.1108(8) 0.2550(7) 0.3943(4) 0.046(2) Uani 1 1 d . . .
H15A H 1.1118 0.1876 0.3802 0.069 Uiso 1 1 calc R . .
H15B H 1.0670 0.2589 0.4240 0.069 Uiso 1 1 calc R . .
H15C H 1.1848 0.2761 0.4137 0.069 Uiso 1 1 calc R . .
C16 C 0.6985(5) 0.1741(5) 0.1373(3) 0.0196(13) Uani 1 1 d . . .
C17 C 0.6088(5) 0.2263(5) 0.1463(3) 0.0241(14) Uani 1 1 d . . .
C18 C 0.5092(6) 0.2150(6) 0.1008(4) 0.0386(18) Uani 1 1 d . . .
H18 H 0.4468 0.2491 0.1049 0.046 Uiso 1 1 calc R . .
C19 C 0.5025(7) 0.1545(6) 0.0505(4) 0.042(2) Uani 1 1 d . . .
H19 H 0.4364 0.1496 0.0197 0.050 Uiso 1 1 calc R . .
C20 C 0.5917(7) 0.1017(6) 0.0451(3) 0.0346(17) Uani 1 1 d . . .
H20 H 0.5852 0.0595 0.0111 0.042 Uiso 1 1 calc R . .
C21 C 0.6911(6) 0.1089(5) 0.0886(3) 0.0236(14) Uani 1 1 d . . .
C22 C 0.6146(6) 0.2866(6) 0.2028(4) 0.0300(15) Uani 1 1 d . . .
H22 H 0.6924 0.3032 0.2207 0.036 Uiso 1 1 calc R . .
C23 C 0.5508(7) 0.3840(6) 0.1907(5) 0.045(2) Uani 1 1 d . . .
H23A H 0.5756 0.4221 0.1603 0.067 Uiso 1 1 calc R . .
H23B H 0.5632 0.4211 0.2288 0.067 Uiso 1 1 calc R . .
H23C H 0.4734 0.3702 0.1753 0.067 Uiso 1 1 calc R . .
C24 C 0.5767(8) 0.2253(7) 0.2509(4) 0.045(2) Uani 1 1 d . . .
H24A H 0.5006 0.2072 0.2347 0.068 Uiso 1 1 calc R . .
H24B H 0.5847 0.2636 0.2883 0.068 Uiso 1 1 calc R . .
H24C H 0.6208 0.1662 0.2602 0.068 Uiso 1 1 calc R . .
C25 C 0.7878(6) 0.0443(6) 0.0836(3) 0.0325(16) Uani 1 1 d . . .
H25 H 0.8551 0.0727 0.1108 0.039 Uiso 1 1 calc R . .
C26 C 0.8021(9) 0.0403(7) 0.0174(4) 0.052(2) Uani 1 1 d . . .
H26A H 0.7469 -0.0025 -0.0076 0.078 Uiso 1 1 calc R . .
H26B H 0.8741 0.0149 0.0184 0.078 Uiso 1 1 calc R . .
H26C H 0.7943 0.1059 -0.0001 0.078 Uiso 1 1 calc R . .
C27 C 0.7748(9) -0.0591(7) 0.1058(5) 0.057(3) Uani 1 1 d . . .
H27A H 0.7832 -0.0583 0.1500 0.085 Uiso 1 1 calc R . .
H27B H 0.8301 -0.1013 0.0963 0.085 Uiso 1 1 calc R . .
H27C H 0.7029 -0.0838 0.0852 0.085 Uiso 1 1 calc R . .
C28 C 0.8850(5) 0.5008(5) 0.1038(3) 0.0239(13) Uani 1 1 d . . .
C29 C 0.8581(7) 0.6499(6) 0.0598(4) 0.0375(18) Uani 1 1 d . . .
H29 H 0.8217 0.7057 0.0398 0.045 Uiso 1 1 calc R . .
C30 C 0.9651(7) 0.6383(5) 0.0789(4) 0.0387(19) Uani 1 1 d . . .
H30 H 1.0189 0.6836 0.0748 0.046 Uiso 1 1 calc R . .
C31 C 0.6898(8) 0.5487(9) 0.0619(5) 0.0607(17) Uani 1 1 d . . .
H31 H 0.6776 0.4823 0.0770 0.073 Uiso 1 1 calc R . .
C32 C 0.6397(8) 0.6227(9) 0.0948(5) 0.0607(17) Uani 1 1 d . . .
H32A H 0.6824 0.6274 0.1374 0.091 Uiso 1 1 calc R . .
H32B H 0.5657 0.6028 0.0938 0.091 Uiso 1 1 calc R . .
H32C H 0.6383 0.6861 0.0749 0.091 Uiso 1 1 calc R . .
C33 C 0.6429(8) 0.5522(9) -0.0054(5) 0.0607(17) Uani 1 1 d . . .
H33A H 0.6788 0.6034 -0.0231 0.091 Uiso 1 1 calc R . .
H33B H 0.5654 0.5661 -0.0140 0.091 Uiso 1 1 calc R . .
H33C H 0.6537 0.4892 -0.0233 0.091 Uiso 1 1 calc R . .
C34 C 1.0896(5) 0.5039(5) 0.1354(3) 0.0262(14) Uani 1 1 d . . .
H34 H 1.0770 0.4366 0.1489 0.031 Uiso 1 1 calc R . .
C35 C 1.1454(9) 0.5609(8) 0.1919(5) 0.061(3) Uani 1 1 d . . .
H35A H 1.1535 0.6289 0.1808 0.091 Uiso 1 1 calc R . .
H35B H 1.2169 0.5328 0.2098 0.091 Uiso 1 1 calc R . .
H35C H 1.1019 0.5579 0.2218 0.091 Uiso 1 1 calc R . .
C36 C 1.1598(8) 0.4951(8) 0.0893(5) 0.053(2) Uani 1 1 d . . .
H36A H 1.1174 0.4645 0.0517 0.079 Uiso 1 1 calc R . .
H36B H 1.2235 0.4550 0.1071 0.079 Uiso 1 1 calc R . .
H36C H 1.1830 0.5600 0.0800 0.079 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'
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'
Br Br -0.2901 2.4595 '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 171.2(3) . . ?
C28 Ni1 Br1 87.8(2) . . ?
C1 Ni1 Br1 88.79(17) . . ?
C28 Ni1 Br2 89.5(2) . . ?
C1 Ni1 Br2 95.15(17) . . ?
Br1 Ni1 Br2 170.21(5) . . ?
C1 N1 C2 111.8(5) . . ?
C1 N1 C4 125.2(5) . . ?
C2 N1 C4 122.8(5) . . ?
C3 N2 C1 111.3(5) . . ?
C3 N2 C16 123.5(5) . . ?
C1 N2 C16 124.2(5) . . ?
C28 N3 C29 111.3(6) . . ?
C28 N3 C31 123.0(7) . . ?
C29 N3 C31 125.7(7) . . ?
C28 N4 C30 110.8(6) . . ?
C28 N4 C34 123.8(5) . . ?
C30 N4 C34 125.4(6) . . ?
N1 C1 N2 102.4(5) . . ?
N1 C1 Ni1 125.4(4) . . ?
N2 C1 Ni1 131.4(4) . . ?
C3 C2 N1 106.7(5) . . ?
C3 C2 H2 126.7 . . ?
N1 C2 H2 126.7 . . ?
C2 C3 N2 107.7(5) . . ?
C2 C3 H3 126.1 . . ?
N2 C3 H3 126.1 . . ?
C9 C4 C5 122.8(6) . . ?
C9 C4 N1 119.3(6) . . ?
C5 C4 N1 117.7(5) . . ?
C6 C5 C4 116.2(6) . . ?
C6 C5 C10 121.5(6) . . ?
C4 C5 C10 122.2(6) . . ?
C7 C6 C5 121.3(7) . . ?
C7 C6 H6 119.4 . . ?
C5 C6 H6 119.4 . . ?
C8 C7 C6 121.8(7) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C7 C8 C9 120.2(7) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C4 C9 C8 117.7(6) . . ?
C4 C9 C13 123.5(6) . . ?
C8 C9 C13 118.8(6) . . ?
C12 C10 C5 114.0(7) . . ?
C12 C10 C11 109.1(7) . . ?
C5 C10 C11 109.3(6) . . ?
C12 C10 H10 108.1 . . ?
C5 C10 H10 108.1 . . ?
C11 C10 H10 108.1 . . ?
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 C15 109.3(7) . . ?
C9 C13 C14 111.6(6) . . ?
C15 C13 C14 110.0(6) . . ?
C9 C13 H13 108.6 . . ?
C15 C13 H13 108.6 . . ?
C14 C13 H13 108.6 . . ?
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 122.9(6) . . ?
C21 C16 N2 117.9(6) . . ?
C17 C16 N2 119.0(6) . . ?
C16 C17 C18 116.7(7) . . ?
C16 C17 C22 122.4(6) . . ?
C18 C17 C22 120.8(7) . . ?
C19 C18 C17 120.7(7) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C20 C19 C18 120.3(7) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 121.5(7) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
C20 C21 C16 117.6(6) . . ?
C20 C21 C25 120.5(6) . . ?
C16 C21 C25 121.8(6) . . ?
C17 C22 C24 110.0(6) . . ?
C17 C22 C23 114.4(7) . . ?
C24 C22 C23 110.3(6) . . ?
C17 C22 H22 107.3 . . ?
C24 C22 H22 107.3 . . ?
C23 C22 H22 107.3 . . ?
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 . . ?
C27 C25 C21 110.7(7) . . ?
C27 C25 C26 109.4(7) . . ?
C21 C25 C26 112.5(7) . . ?
C27 C25 H25 108.0 . . ?
C21 C25 H25 108.0 . . ?
C26 C25 H25 108.0 . . ?
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 . . ?
N3 C28 N4 103.5(6) . . ?
N3 C28 Ni1 132.4(5) . . ?
N4 C28 Ni1 124.1(5) . . ?
C30 C29 N3 107.9(7) . . ?
C30 C29 H29 126.1 . . ?
N3 C29 H29 126.1 . . ?
C29 C30 N4 106.5(7) . . ?
C29 C30 H30 126.7 . . ?
N4 C30 H30 126.7 . . ?
C33 C31 C32 112.1(9) . . ?
C33 C31 N3 108.3(8) . . ?
C32 C31 N3 109.9(10) . . ?
C33 C31 H31 108.8 . . ?
C32 C31 H31 108.8 . . ?
N3 C31 H31 108.8 . . ?
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 C35 110.9(7) . . ?
N4 C34 C36 111.0(6) . . ?
C35 C34 C36 112.4(8) . . ?
N4 C34 H34 107.4 . . ?
C35 C34 H34 107.4 . . ?
C36 C34 H34 107.4 . . ?
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
Br1 Ni1 2.2577(13) . ?
Br2 Ni1 2.2847(12) . ?
Ni1 C28 1.897(7) . ?
Ni1 C1 1.912(6) . ?
N1 C1 1.373(8) . ?
N1 C2 1.388(8) . ?
N1 C4 1.441(7) . ?
N2 C3 1.379(8) . ?
N2 C1 1.383(7) . ?
N2 C16 1.442(7) . ?
N3 C28 1.346(9) . ?
N3 C29 1.369(10) . ?
N3 C31 1.493(12) . ?
N4 C28 1.371(9) . ?
N4 C30 1.380(9) . ?
N4 C34 1.468(9) . ?
C2 C3 1.329(9) . ?
C2 H2 0.9400 . ?
C3 H3 0.9400 . ?
C4 C9 1.383(9) . ?
C4 C5 1.425(9) . ?
C5 C6 1.383(10) . ?
C5 C10 1.517(10) . ?
C6 C7 1.380(12) . ?
C6 H6 0.9400 . ?
C7 C8 1.350(12) . ?
C7 H7 0.9400 . ?
C8 C9 1.409(9) . ?
C8 H8 0.9400 . ?
C9 C13 1.527(10) . ?
C10 C12 1.513(11) . ?
C10 C11 1.528(10) . ?
C10 H10 0.9900 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 H12C 0.9700 . ?
C13 C15 1.527(12) . ?
C13 C14 1.543(11) . ?
C13 H13 0.9900 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15C 0.9700 . ?
C16 C21 1.391(9) . ?
C16 C17 1.397(9) . ?
C17 C18 1.412(10) . ?
C17 C22 1.494(10) . ?
C18 C19 1.381(13) . ?
C18 H18 0.9400 . ?
C19 C20 1.370(12) . ?
C19 H19 0.9400 . ?
C20 C21 1.384(10) . ?
C20 H20 0.9400 . ?
C21 C25 1.533(10) . ?
C22 C24 1.535(12) . ?
C22 C23 1.539(11) . ?
C22 H22 0.9900 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 H23C 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 H24C 0.9700 . ?
C25 C27 1.513(12) . ?
C25 C26 1.542(11) . ?
C25 H25 0.9900 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 H26C 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 H27C 0.9700 . ?
C29 C30 1.321(12) . ?
C29 H29 0.9400 . ?
C30 H30 0.9400 . ?
C31 C33 1.472(15) . ?
C31 C32 1.484(15) . ?
C31 H31 0.9900 . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 H32C 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 H33C 0.9700 . ?
C34 C35 1.498(12) . ?
C34 C36 1.531(11) . ?
C34 H34 0.9900 . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 H35C 0.9700 . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C36 H36C 0.9700 . ?
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
C2 N1 C1 N2 -0.3(6) . . . . ?
C4 N1 C1 N2 174.4(5) . . . . ?
C2 N1 C1 Ni1 170.4(4) . . . . ?
C4 N1 C1 Ni1 -15.0(8) . . . . ?
C3 N2 C1 N1 1.6(6) . . . . ?
C16 N2 C1 N1 -167.5(5) . . . . ?
C3 N2 C1 Ni1 -168.2(5) . . . . ?
C16 N2 C1 Ni1 22.7(9) . . . . ?
C28 Ni1 C1 N1 -7(2) . . . . ?
Br1 Ni1 C1 N1 -74.4(5) . . . . ?
Br2 Ni1 C1 N1 114.5(5) . . . . ?
C28 Ni1 C1 N2 160.5(15) . . . . ?
Br1 Ni1 C1 N2 93.3(5) . . . . ?
Br2 Ni1 C1 N2 -77.7(5) . . . . ?
C1 N1 C2 C3 -1.2(7) . . . . ?
C4 N1 C2 C3 -176.0(6) . . . . ?
N1 C2 C3 N2 2.1(7) . . . . ?
C1 N2 C3 C2 -2.4(7) . . . . ?
C16 N2 C3 C2 166.8(6) . . . . ?
C1 N1 C4 C9 111.5(7) . . . . ?
C2 N1 C4 C9 -74.4(8) . . . . ?
C1 N1 C4 C5 -73.1(8) . . . . ?
C2 N1 C4 C5 101.0(7) . . . . ?
C9 C4 C5 C6 -2.7(10) . . . . ?
N1 C4 C5 C6 -177.9(6) . . . . ?
C9 C4 C5 C10 172.9(6) . . . . ?
N1 C4 C5 C10 -2.3(9) . . . . ?
C4 C5 C6 C7 1.1(11) . . . . ?
C10 C5 C6 C7 -174.5(7) . . . . ?
C5 C6 C7 C8 1.7(13) . . . . ?
C6 C7 C8 C9 -3.0(13) . . . . ?
C5 C4 C9 C8 1.4(10) . . . . ?
N1 C4 C9 C8 176.6(6) . . . . ?
C5 C4 C9 C13 -175.4(6) . . . . ?
N1 C4 C9 C13 -0.2(10) . . . . ?
C7 C8 C9 C4 1.4(11) . . . . ?
C7 C8 C9 C13 178.4(7) . . . . ?
C6 C5 C10 C12 -32.2(10) . . . . ?
C4 C5 C10 C12 152.5(7) . . . . ?
C6 C5 C10 C11 90.2(8) . . . . ?
C4 C5 C10 C11 -85.2(8) . . . . ?
C4 C9 C13 C15 107.3(7) . . . . ?
C8 C9 C13 C15 -69.5(8) . . . . ?
C4 C9 C13 C14 -130.8(7) . . . . ?
C8 C9 C13 C14 52.4(9) . . . . ?
C3 N2 C16 C21 -75.9(8) . . . . ?
C1 N2 C16 C21 91.9(7) . . . . ?
C3 N2 C16 C17 100.1(7) . . . . ?
C1 N2 C16 C17 -92.0(7) . . . . ?
C21 C16 C17 C18 -4.1(10) . . . . ?
N2 C16 C17 C18 -179.9(6) . . . . ?
C21 C16 C17 C22 172.3(6) . . . . ?
N2 C16 C17 C22 -3.5(9) . . . . ?
C16 C17 C18 C19 0.4(11) . . . . ?
C22 C17 C18 C19 -176.0(7) . . . . ?
C17 C18 C19 C20 2.4(13) . . . . ?
C18 C19 C20 C21 -1.7(13) . . . . ?
C19 C20 C21 C16 -1.8(11) . . . . ?
C19 C20 C21 C25 176.3(7) . . . . ?
C17 C16 C21 C20 4.8(10) . . . . ?
N2 C16 C21 C20 -179.3(6) . . . . ?
C17 C16 C21 C25 -173.2(6) . . . . ?
N2 C16 C21 C25 2.6(9) . . . . ?
C16 C17 C22 C24 -94.0(8) . . . . ?
C18 C17 C22 C24 82.3(9) . . . . ?
C16 C17 C22 C23 141.2(7) . . . . ?
C18 C17 C22 C23 -42.5(9) . . . . ?
C20 C21 C25 C27 -77.9(9) . . . . ?
C16 C21 C25 C27 100.1(8) . . . . ?
C20 C21 C25 C26 44.9(10) . . . . ?
C16 C21 C25 C26 -137.1(7) . . . . ?
C29 N3 C28 N4 -0.7(8) . . . . ?
C31 N3 C28 N4 -179.3(7) . . . . ?
C29 N3 C28 Ni1 178.8(6) . . . . ?
C31 N3 C28 Ni1 0.3(12) . . . . ?
C30 N4 C28 N3 0.4(8) . . . . ?
C34 N4 C28 N3 178.6(6) . . . . ?
C30 N4 C28 Ni1 -179.2(5) . . . . ?
C34 N4 C28 Ni1 -1.0(10) . . . . ?
C1 Ni1 C28 N3 -152.4(14) . . . . ?
Br1 Ni1 C28 N3 -85.2(7) . . . . ?
Br2 Ni1 C28 N3 85.4(7) . . . . ?
C1 Ni1 C28 N4 27(2) . . . . ?
Br1 Ni1 C28 N4 94.3(6) . . . . ?
Br2 Ni1 C28 N4 -95.1(6) . . . . ?
C28 N3 C29 C30 0.8(10) . . . . ?
C31 N3 C29 C30 179.3(8) . . . . ?
N3 C29 C30 N4 -0.5(9) . . . . ?
C28 N4 C30 C29 0.0(9) . . . . ?
C34 N4 C30 C29 -178.1(7) . . . . ?
C28 N3 C31 C33 -120.1(10) . . . . ?
C29 N3 C31 C33 61.5(13) . . . . ?
C28 N3 C31 C32 117.1(9) . . . . ?
C29 N3 C31 C32 -61.2(11) . . . . ?
C28 N4 C34 C35 -112.2(8) . . . . ?
C30 N4 C34 C35 65.7(10) . . . . ?
C28 N4 C34 C36 122.1(8) . . . . ?
C30 N4 C34 C36 -60.0(10) . . . . ?
