#------------------------------------------------------------------------------
#$Date: 2025-08-19 22:06:29 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301812 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/52/4025260.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_4025260
loop_
_publ_author_name
'Bart M. J. M. Suijkerbuijk'
'Duncan M. Tooke'
'Martin Lutz'
'Anthony L. Spek'
'Leonardus W. Jenneskens'
'Gerard van Koten'
'Robertus J. M. Klein Gebbink'
_publ_contact_author_address
; Bijvoet Center for Biomolecular Research
  Crystal and Structural Chemistry
  Utrecht University
  Padualaan 8
  3584 CH Utrecht
  The Netherlands
;
_publ_contact_author_email       m.lutz@uu.nl
_publ_contact_author_fax         '[+31] 30 2533940'
_publ_contact_author_name        'Martin Lutz'
_publ_contact_author_phone       '[+31] 30 2533902'
_publ_section_title
;
 Synthesis of and Evidence for Electronic Communication within
 Heteromultimetallic Tetrakis(NCN-pincer metal)-(Metallo)porphyrin Hybrids
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              1534
_journal_page_last               1549
_journal_paper_doi               10.1021/jo902402g
_journal_volume                  75
_journal_year                    2010
_chemical_formula_moiety         'C68 H80 Br4 N12 Ni'
_chemical_formula_sum            'C68 H80 Br4 N12 Ni'
_chemical_formula_weight         1443.79
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 126.1130(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.4380(10)
_cell_length_b                   9.8494(10)
_cell_length_c                   29.2457(10)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      13.749
_cell_measurement_theta_min      4.444
_cell_volume                     8246.6(9)
_computing_cell_refinement       DIRAX
_computing_data_collection       'Nonius Collect'
_computing_data_reduction        'EvalCCD and SADABS'
_computing_molecular_graphics    PLATON
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Omega and Phi scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1217
_diffrn_reflns_av_sigmaI/netI    0.0656
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            77763
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    2.214
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         5378
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1117
_refine_ls_R_factor_gt           0.0647
_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)+(0.0635P)²+32.1646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1303
_refine_ls_wR_factor_ref         0.1463
_reflns_number_gt                3835
_reflns_number_total             5378
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            jo902402g_si_002_2.cif
_cod_data_source_block           s3073a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4025260
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.07446(3) 0.00888(8) 0.17510(3) 0.0570(3) Uani 1 1 d . . .
Br2 Br 0.32365(3) 0.29736(10) 0.69173(3) 0.0624(3) Uani 1 1 d . . .
Ni1 Ni 0.0000 0.5000 0.5000 0.0187(3) Uani 1 2 d S . .
N1 N 0.03548(16) 0.3942(5) 0.48091(19) 0.0214(12) Uani 1 1 d . . .
N2 N -0.05738(15) 0.4581(5) 0.42617(19) 0.0206(12) Uani 1 1 d . . .
N3 N -0.0563(3) -0.1777(6) 0.3285(3) 0.0599(17) Uani 1 1 d U . .
N4 N -0.0717(2) 0.4681(6) 0.1951(3) 0.0518(16) Uani 1 1 d U . .
N5 N 0.2519(2) 0.6787(6) 0.5948(3) 0.0576(17) Uani 1 1 d U . .
N6 N 0.2153(2) 0.0130(6) 0.6776(3) 0.0564(17) Uani 1 1 d U . .
C1 C 0.0832(2) 0.3742(6) 0.5138(2) 0.0260(16) Uani 1 1 d . . .
C2 C 0.0955(2) 0.2953(6) 0.4835(3) 0.0335(17) Uani 1 1 d . . .
H2 H 0.1261 0.2690 0.4966 0.040 Uiso 1 1 calc R . .
C3 C 0.0563(2) 0.2651(6) 0.4336(3) 0.0315(17) Uani 1 1 d . . .
H3 H 0.0537 0.2124 0.4047 0.038 Uiso 1 1 calc R . .
C4 C 0.0187(2) 0.3264(6) 0.4313(2) 0.0200(14) Uani 1 1 d . . .
C5 C -0.0267(2) 0.3169(6) 0.3854(2) 0.0211(15) Uani 1 1 d . . .
C6 C -0.0622(2) 0.3794(6) 0.3838(3) 0.0270(16) Uani 1 1 d . . .
C7 C -0.1102(2) 0.3723(7) 0.3367(3) 0.0351(17) Uani 1 1 d . . .
H7 H -0.1226 0.3236 0.3025 0.042 Uiso 1 1 calc R . .
C8 C -0.1346(2) 0.4459(7) 0.3490(3) 0.0356(18) Uani 1 1 d . . .
H8 H -0.1673 0.4613 0.3251 0.043 Uiso 1 1 calc R . .
C9 C -0.1023(2) 0.4973(6) 0.4049(2) 0.0243(15) Uani 1 1 d . . .
C10 C 0.1148(2) 0.4230(6) 0.5680(2) 0.0259(16) Uani 1 1 d . . .
C11 C -0.03938(19) 0.2408(6) 0.3337(2) 0.0219(14) Uani 1 1 d . . .
C12 C -0.0404(2) 0.1012(6) 0.3326(3) 0.0287(16) Uani 1 1 d . . .
H12 H -0.0332 0.0534 0.3650 0.034 Uiso 1 1 calc R . .
C13 C -0.0514(2) 0.0286(6) 0.2863(3) 0.0298(16) Uani 1 1 d . . .
C14 C -0.0610(2) 0.1027(7) 0.2406(3) 0.0317(17) Uani 1 1 d . . .
C15 C -0.0603(2) 0.2438(7) 0.2390(2) 0.0299(16) Uani 1 1 d . . .
C16 C -0.04956(19) 0.3090(6) 0.2869(3) 0.0250(15) Uani 1 1 d . . .
H16 H -0.0492 0.4055 0.2876 0.030 Uiso 1 1 calc R . .
C17 C -0.0530(3) -0.1231(7) 0.2857(3) 0.059(2) Uani 1 1 d U . .
H17A H -0.0802 -0.1541 0.2481 0.071 Uiso 1 1 calc R . .
H17B H -0.0244 -0.1588 0.2913 0.071 Uiso 1 1 calc R . .
C18 C -0.1033(3) -0.1652(9) 0.3122(5) 0.091(3) Uani 1 1 d U . .
H18A H -0.1122 -0.0692 0.3066 0.137 Uiso 1 1 calc R . .
H18B H -0.1048 -0.2029 0.3421 0.137 Uiso 1 1 calc R . .
H18C H -0.1247 -0.2150 0.2769 0.137 Uiso 1 1 calc R . .
C19 C -0.0422(4) -0.3191(8) 0.3398(4) 0.100(3) Uani 1 1 d U . .
H19A H -0.0406 -0.3499 0.3728 0.150 Uiso 1 1 calc R . .
H19B H -0.0114 -0.3288 0.3475 0.150 Uiso 1 1 calc R . .
H19C H -0.0651 -0.3742 0.3068 0.150 Uiso 1 1 calc R . .
C20 C -0.0693(3) 0.3234(7) 0.1896(3) 0.0475(19) Uani 1 1 d U . .
H20A H -0.0441 0.3039 0.1854 0.057 Uiso 1 1 calc R . .
H20B H -0.0991 0.2923 0.1547 0.057 Uiso 1 1 calc R . .
C21 C -0.0570(4) 0.5448(10) 0.1669(5) 0.109(4) Uani 1 1 d U . .
H21A H -0.0572 0.6417 0.1744 0.163 Uiso 1 1 calc R . .
H21B H -0.0784 0.5281 0.1261 0.163 Uiso 1 1 calc R . .
H21C H -0.0253 0.5174 0.1808 0.163 Uiso 1 1 calc R . .
C22 C -0.1160(3) 0.5075(9) 0.1792(4) 0.080(3) Uani 1 1 d U . .
H22A H -0.1394 0.4893 0.1388 0.121 Uiso 1 1 calc R . .
H22B H -0.1158 0.6047 0.1866 0.121 Uiso 1 1 calc R . .
H22C H -0.1238 0.4558 0.2013 0.121 Uiso 1 1 calc R . .
C23 C 0.1656(2) 0.3896(7) 0.5974(2) 0.0273(16) Uani 1 1 d . . .
C24 C 0.1958(2) 0.4871(7) 0.6026(2) 0.0333(17) Uani 1 1 d . . .
H24 H 0.1840 0.5750 0.5874 0.040 Uiso 1 1 calc R . .
C25 C 0.2428(2) 0.4607(7) 0.6295(3) 0.0339(17) Uani 1 1 d . . .
C26 C 0.2584(2) 0.3340(8) 0.6527(3) 0.0356(18) Uani 1 1 d . . .
C27 C 0.2298(2) 0.2331(7) 0.6497(2) 0.0331(17) Uani 1 1 d . . .
C28 C 0.1831(2) 0.2638(7) 0.6214(3) 0.0342(17) Uani 1 1 d . . .
H28 H 0.1625 0.1964 0.6183 0.041 Uiso 1 1 calc R . .
C29 C 0.2747(2) 0.5689(8) 0.6335(3) 0.0507(19) Uani 1 1 d U . .
H29A H 0.2936 0.6059 0.6724 0.061 Uiso 1 1 calc R . .
H29B H 0.2966 0.5259 0.6272 0.061 Uiso 1 1 calc R . .
C30 C 0.2846(3) 0.7871(9) 0.6094(4) 0.088(3) Uani 1 1 d U . .
H30A H 0.2989 0.8158 0.6485 0.132 Uiso 1 1 calc R . .
H30B H 0.2682 0.8640 0.5838 0.132 Uiso 1 1 calc R . .
H30C H 0.3090 0.7550 0.6059 0.132 Uiso 1 1 calc R . .
C31 C 0.2315(3) 0.6346(10) 0.5365(4) 0.082(3) Uani 1 1 d U . .
H31A H 0.2159 0.7117 0.5106 0.124 Uiso 1 1 calc R . .
H31B H 0.2088 0.5622 0.5259 0.124 Uiso 1 1 calc R . .
H31C H 0.2563 0.6006 0.5341 0.124 Uiso 1 1 calc R . .
C32 C 0.2478(3) 0.0945(8) 0.6749(3) 0.057(2) Uani 1 1 d U . .
H32A H 0.2559 0.0455 0.6522 0.068 Uiso 1 1 calc R . .
H32B H 0.2769 0.1050 0.7137 0.068 Uiso 1 1 calc R . .
C33 C 0.2155(3) 0.0518(9) 0.7244(4) 0.075(3) Uani 1 1 d U . .
H33A H 0.2461 0.0313 0.7596 0.113 Uiso 1 1 calc R . .
H33B H 0.1912 0.0014 0.7235 0.113 Uiso 1 1 calc R . .
H33C H 0.2094 0.1494 0.7224 0.113 Uiso 1 1 calc R . .
C34 C 0.2272(4) -0.1294(9) 0.6845(5) 0.103(3) Uani 1 1 d U . .
H34A H 0.2215 -0.1646 0.6496 0.155 Uiso 1 1 calc R . .
H34B H 0.2079 -0.1793 0.6927 0.155 Uiso 1 1 calc R . .
H34C H 0.2602 -0.1411 0.7159 0.155 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'
Br Br -0.2901 2.4595 '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
N2 Ni1 N2 179.994(1) 5_566 . ?
N2 Ni1 N1 90.14(19) 5_566 . ?
N2 Ni1 N1 89.86(19) . . ?
N2 Ni1 N1 89.85(19) 5_566 5_566 ?
N2 Ni1 N1 90.14(19) . 5_566 ?
N1 Ni1 N1 179.999(2) . 5_566 ?
C4 N1 C1 104.8(5) . . ?
C4 N1 Ni1 127.7(4) . . ?
C1 N1 Ni1 127.5(4) . . ?
C9 N2 C6 104.6(5) . . ?
C9 N2 Ni1 127.9(4) . . ?
C6 N2 Ni1 127.5(4) . . ?
C17 N3 C18 110.8(7) . . ?
C17 N3 C19 111.4(6) . . ?
C18 N3 C19 109.5(7) . . ?
C22 N4 C21 112.4(7) . . ?
C22 N4 C20 111.4(7) . . ?
C21 N4 C20 113.2(7) . . ?
C29 N5 C30 110.3(7) . . ?
C29 N5 C31 111.0(7) . . ?
C30 N5 C31 108.9(7) . . ?
C33 N6 C32 110.6(7) . . ?
C33 N6 C34 106.9(7) . . ?
C32 N6 C34 111.9(7) . . ?
C10 C1 N1 125.4(6) . . ?
C10 C1 C2 124.6(6) . . ?
N1 C1 C2 110.0(5) . . ?
C3 C2 C1 107.5(5) . . ?
C3 C2 H2 126.2 . . ?
C1 C2 H2 126.2 . . ?
C2 C3 C4 107.5(5) . . ?
C2 C3 H3 126.3 . . ?
C4 C3 H3 126.3 . . ?
C5 C4 N1 126.7(5) . . ?
C5 C4 C3 123.1(5) . . ?
N1 C4 C3 110.2(5) . . ?
C4 C5 C6 121.9(5) . . ?
C4 C5 C11 120.3(5) . . ?
C6 C5 C11 117.7(5) . . ?
C5 C6 N2 126.3(5) . . ?
C5 C6 C7 123.8(6) . . ?
N2 C6 C7 109.9(5) . . ?
C8 C7 C6 107.9(6) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
C7 C8 C9 107.1(5) . . ?
C7 C8 H8 126.5 . . ?
C9 C8 H8 126.5 . . ?
C10 C9 N2 125.7(5) 5_566 . ?
C10 C9 C8 123.8(5) 5_566 . ?
N2 C9 C8 110.5(5) . . ?
C9 C10 C1 123.3(6) 5_566 . ?
C9 C10 C23 118.9(5) 5_566 . ?
C1 C10 C23 117.9(6) . . ?
C16 C11 C12 118.7(6) . . ?
C16 C11 C5 120.6(5) . . ?
C12 C11 C5 120.7(5) . . ?
C13 C12 C11 122.2(6) . . ?
C13 C12 H12 118.9 . . ?
C11 C12 H12 118.9 . . ?
C12 C13 C14 116.5(6) . . ?
C12 C13 C17 121.4(6) . . ?
C14 C13 C17 122.1(6) . . ?
C13 C14 C15 124.2(6) . . ?
C13 C14 Br1 119.2(5) . . ?
C15 C14 Br1 116.6(5) . . ?
C16 C15 C14 115.7(6) . . ?
C16 C15 C20 120.7(6) . . ?
C14 C15 C20 123.6(6) . . ?
C11 C16 C15 122.7(6) . . ?
C11 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
N3 C17 C13 112.7(6) . . ?
N3 C17 H17A 109.0 . . ?
C13 C17 H17A 109.0 . . ?
N3 C17 H17B 109.0 . . ?
C13 C17 H17B 109.0 . . ?
H17A C17 H17B 107.8 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 C15 113.7(6) . . ?
N4 C20 H20A 108.8 . . ?
C15 C20 H20A 108.8 . . ?
N4 C20 H20B 108.8 . . ?
C15 C20 H20B 108.8 . . ?
H20A C20 H20B 107.7 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N4 C22 H22A 109.5 . . ?
N4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 118.8(6) . . ?
C24 C23 C10 120.0(6) . . ?
C28 C23 C10 121.2(6) . . ?
C23 C24 C25 121.9(6) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C26 C25 C24 116.7(6) . . ?
C26 C25 C29 122.7(6) . . ?
C24 C25 C29 120.5(6) . . ?
C25 C26 C27 123.8(6) . . ?
C25 C26 Br2 117.3(5) . . ?
C27 C26 Br2 119.0(5) . . ?
C28 C27 C26 117.1(6) . . ?
C28 C27 C32 120.4(7) . . ?
C26 C27 C32 122.5(6) . . ?
C27 C28 C23 121.7(6) . . ?
C27 C28 H28 119.2 . . ?
C23 C28 H28 119.2 . . ?
N5 C29 C25 115.3(6) . . ?
N5 C29 H29A 108.4 . . ?
C25 C29 H29A 108.4 . . ?
N5 C29 H29B 108.4 . . ?
C25 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
N5 C30 H30A 109.5 . . ?
N5 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
N5 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C31 H31A 109.5 . . ?
N5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
N5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N6 C32 C27 114.2(6) . . ?
N6 C32 H32A 108.7 . . ?
C27 C32 H32A 108.7 . . ?
N6 C32 H32B 108.7 . . ?
C27 C32 H32B 108.7 . . ?
H32A C32 H32B 107.6 . . ?
N6 C33 H33A 109.5 . . ?
N6 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
N6 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 H34A 109.5 . . ?
N6 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
N6 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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 C14 1.917(6) . ?
Br2 C26 1.916(6) . ?
Ni1 N2 1.947(4) 5_566 ?
Ni1 N2 1.947(4) . ?
Ni1 N1 1.951(4) . ?
Ni1 N1 1.951(4) 5_566 ?
N1 C4 1.374(7) . ?
N1 C1 1.382(7) . ?
N2 C9 1.380(7) . ?
N2 C6 1.385(7) . ?
N3 C17 1.432(9) . ?
N3 C18 1.441(10) . ?
N3 C19 1.451(10) . ?
N4 C22 1.405(10) . ?
N4 C21 1.424(10) . ?
N4 C20 1.442(9) . ?
N5 C29 1.423(9) . ?
N5 C30 1.442(9) . ?
N5 C31 1.471(10) . ?
N6 C33 1.417(10) . ?
N6 C32 1.443(9) . ?
N6 C34 1.445(10) . ?
C1 C10 1.381(8) . ?
C1 C2 1.424(8) . ?
C2 C3 1.325(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.425(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(8) . ?
C5 C6 1.375(8) . ?
C5 C11 1.500(8) . ?
C6 C7 1.426(8) . ?
C7 C8 1.330(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.425(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.362(8) 5_566 ?
C10 C9 1.362(8) 5_566 ?
C10 C23 1.503(8) . ?
C11 C16 1.367(8) . ?
C11 C12 1.376(8) . ?
C12 C13 1.369(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.377(8) . ?
C13 C17 1.495(9) . ?
C14 C15 1.391(9) . ?
C15 C16 1.375(8) . ?
C15 C20 1.504(9) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.378(8) . ?
C23 C28 1.379(9) . ?
C24 C25 1.387(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.372(9) . ?
C25 C29 1.507(9) . ?
C26 C27 1.384(9) . ?
C27 C28 1.377(8) . ?
C27 C32 1.504(9) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
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 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 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
N2 Ni1 N1 C4 -179.4(5) 5_566 . . . ?
N2 Ni1 N1 C4 0.6(5) . . . . ?
N2 Ni1 N1 C1 -1.4(5) 5_566 . . . ?
N2 Ni1 N1 C1 178.6(5) . . . . ?
N1 Ni1 N2 C9 179.0(5) . . . . ?
N1 Ni1 N2 C9 -1.0(5) 5_566 . . . ?
N1 Ni1 N2 C6 0.7(5) . . . . ?
N1 Ni1 N2 C6 -179.3(5) 5_566 . . . ?
C4 N1 C1 C10 -179.2(6) . . . . ?
Ni1 N1 C1 C10 2.4(9) . . . . ?
C4 N1 C1 C2 0.8(6) . . . . ?
Ni1 N1 C1 C2 -177.6(4) . . . . ?
C10 C1 C2 C3 178.9(6) . . . . ?
N1 C1 C2 C3 -1.1(7) . . . . ?
C1 C2 C3 C4 0.9(7) . . . . ?
C1 N1 C4 C5 -179.9(6) . . . . ?
Ni1 N1 C4 C5 -1.5(8) . . . . ?
C1 N1 C4 C3 -0.3(6) . . . . ?
Ni1 N1 C4 C3 178.1(4) . . . . ?
C2 C3 C4 C5 179.3(6) . . . . ?
C2 C3 C4 N1 -0.4(7) . . . . ?
N1 C4 C5 C6 1.0(9) . . . . ?
C3 C4 C5 C6 -178.6(6) . . . . ?
N1 C4 C5 C11 178.8(5) . . . . ?
C3 C4 C5 C11 -0.8(9) . . . . ?
C4 C5 C6 N2 0.5(9) . . . . ?
C11 C5 C6 N2 -177.4(5) . . . . ?
C4 C5 C6 C7 179.9(6) . . . . ?
C11 C5 C6 C7 2.1(9) . . . . ?
C9 N2 C6 C5 -179.9(6) . . . . ?
Ni1 N2 C6 C5 -1.3(9) . . . . ?
C9 N2 C6 C7 0.5(6) . . . . ?
Ni1 N2 C6 C7 179.1(4) . . . . ?
C5 C6 C7 C8 -178.8(6) . . . . ?
N2 C6 C7 C8 0.7(7) . . . . ?
C6 C7 C8 C9 -1.6(8) . . . . ?
C6 N2 C9 C10 -179.8(6) . . . 5_566 ?
Ni1 N2 C9 C10 1.6(9) . . . 5_566 ?
C6 N2 C9 C8 -1.5(7) . . . . ?
Ni1 N2 C9 C8 179.9(4) . . . . ?
C7 C8 C9 C10 -179.7(6) . . . 5_566 ?
C7 C8 C9 N2 2.1(8) . . . . ?
N1 C1 C10 C9 -2.7(10) . . . 5_566 ?
C2 C1 C10 C9 177.3(6) . . . 5_566 ?
N1 C1 C10 C23 179.5(6) . . . . ?
C2 C1 C10 C23 -0.6(9) . . . . ?
C4 C5 C11 C16 -102.2(7) . . . . ?
C6 C5 C11 C16 75.7(7) . . . . ?
C4 C5 C11 C12 77.0(8) . . . . ?
C6 C5 C11 C12 -105.1(7) . . . . ?
C16 C11 C12 C13 -0.3(9) . . . . ?
C5 C11 C12 C13 -179.5(6) . . . . ?
C11 C12 C13 C14 0.7(9) . . . . ?
C11 C12 C13 C17 -179.1(6) . . . . ?
C12 C13 C14 C15 -0.2(10) . . . . ?
C17 C13 C14 C15 179.6(7) . . . . ?
C12 C13 C14 Br1 177.7(4) . . . . ?
C17 C13 C14 Br1 -2.5(9) . . . . ?
C13 C14 C15 C16 -0.6(9) . . . . ?
Br1 C14 C15 C16 -178.6(4) . . . . ?
C13 C14 C15 C20 177.8(6) . . . . ?
Br1 C14 C15 C20 -0.1(8) . . . . ?
C12 C11 C16 C15 -0.7(9) . . . . ?
C5 C11 C16 C15 178.5(5) . . . . ?
C14 C15 C16 C11 1.1(9) . . . . ?
C20 C15 C16 C11 -177.4(6) . . . . ?
C18 N3 C17 C13 77.2(8) . . . . ?
C19 N3 C17 C13 -160.7(7) . . . . ?
C12 C13 C17 N3 18.0(10) . . . . ?
C14 C13 C17 N3 -161.8(7) . . . . ?
C22 N4 C20 C15 -81.7(8) . . . . ?
C21 N4 C20 C15 150.4(7) . . . . ?
C16 C15 C20 N4 -8.0(9) . . . . ?
C14 C15 C20 N4 173.6(6) . . . . ?
C9 C10 C23 C24 -73.9(8) 5_566 . . . ?
C1 C10 C23 C24 104.1(7) . . . . ?
C9 C10 C23 C28 103.7(7) 5_566 . . . ?
C1 C10 C23 C28 -78.3(7) . . . . ?
C28 C23 C24 C25 2.2(9) . . . . ?
C10 C23 C24 C25 179.9(6) . . . . ?
C23 C24 C25 C26 -2.5(9) . . . . ?
C23 C24 C25 C29 178.8(6) . . . . ?
C24 C25 C26 C27 1.3(10) . . . . ?
C29 C25 C26 C27 180.0(6) . . . . ?
C24 C25 C26 Br2 -178.4(4) . . . . ?
C29 C25 C26 Br2 0.2(9) . . . . ?
C25 C26 C27 C28 0.1(10) . . . . ?
Br2 C26 C27 C28 179.9(5) . . . . ?
C25 C26 C27 C32 179.1(6) . . . . ?
Br2 C26 C27 C32 -1.2(9) . . . . ?
C26 C27 C28 C23 -0.5(9) . . . . ?
C32 C27 C28 C23 -179.5(6) . . . . ?
C24 C23 C28 C27 -0.7(9) . . . . ?
C10 C23 C28 C27 -178.3(6) . . . . ?
C30 N5 C29 C25 169.1(7) . . . . ?
C31 N5 C29 C25 -70.2(8) . . . . ?
C26 C25 C29 N5 163.3(6) . . . . ?
C24 C25 C29 N5 -18.1(9) . . . . ?
C33 N6 C32 C27 -79.5(8) . . . . ?
C34 N6 C32 C27 161.5(7) . . . . ?
C28 C27 C32 N6 -12.9(10) . . . . ?
C26 C27 C32 N6 168.1(6) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139091423
