#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:50:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179131 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/93/4309399.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_4309399
loop_
_publ_author_name
'Konrad T. Szacilowski'
'Puhui Xie'
'Aramice Y. S. Malkhasian'
'Mary Jane Heeg'
'Manawadevi Y. Udugala-Ganehenege'
'Lowell E. Wenger'
'John F. Endicott'
_publ_contact_author_address
;    Department of Chemistry
     Wayne State University
     Detroit, Michigan 48202
;
_publ_contact_author_name        '    Prof. John Endicott'
_publ_section_title
;
Solid-State Structures and Magnetic Properties of Halide-Bridged,
Face-to-Face Bis-Nickel(II)-Macrocyclic Ligand Complexes: Ligand-Mediated
Interchanges of Electronic Configuration
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6019
_journal_page_last               6033
_journal_paper_doi               10.1021/ic050147x
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C32 H64 Br2 Cl2 N8 Ni2 O9'
_chemical_formula_weight         1053.05
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   23.3664(6)
_cell_length_b                   18.7097(6)
_cell_length_c                   20.0991(6)
_cell_measurement_reflns_used    8582
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.5
_cell_measurement_theta_min      2.4
_cell_volume                     8786.9(4)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'Bruker APEX2 kappa'
_diffrn_measurement_method       'Bruker APEX2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            124092
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         32.78
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    2.855
_exptl_absorpt_correction_T_max  0.7257
_exptl_absorpt_correction_T_min  0.4814
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4352
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.192
_refine_diff_density_min         -1.012
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.131(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         14642
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0339
_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)+(0.0506P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0932
_reflns_number_gt                11851
_reflns_number_total             14642
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050147xsi20050128_044126_1.cif
_cod_data_source_block           bril2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309399
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x, -y, z+1/2'
'-x, y, z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.0000 0.113663(18) 0.123467(16) 0.01364(7) Uani 1 2 d S . .
Br2 Br 0.227598(11) 0.123319(14) 0.096556(14) 0.02069(6) Uani 1 1 d . . .
Br3 Br 0.5000 0.07884(2) 0.09445(3) 0.02825(9) Uani 1 2 d S . .
Ni1 Ni 0.116650(14) 0.115606(17) 0.112475(16) 0.01419(7) Uani 1 1 d . . .
N1 N 0.12292(9) 0.02555(12) 0.17195(10) 0.0149(4) Uani 1 1 d . . .
H1N1 H 0.1617 0.0179 0.1798 0.018 Uiso 1 1 calc R . .
N2 N 0.12424(10) 0.18947(12) 0.18930(11) 0.0159(5) Uani 1 1 d . . .
H1N2 H 0.1632 0.1980 0.1941 0.019 Uiso 1 1 calc R . .
N3 N 0.10141(10) 0.20274(13) 0.05279(11) 0.0192(5) Uani 1 1 d . . .
H1N3 H 0.0619 0.2060 0.0486 0.023 Uiso 1 1 calc R . .
N4 N 0.10504(10) 0.04419(13) 0.03502(11) 0.0188(5) Uani 1 1 d . . .
H1N4 H 0.0657 0.0392 0.0298 0.023 Uiso 1 1 calc R . .
C1 C 0.09483(11) 0.03291(13) 0.23842(12) 0.0148(5) Uani 1 1 d . . .
H1 H 0.0543 0.0475 0.2303 0.018 Uiso 1 1 calc R . .
C2 C 0.09325(13) -0.03739(15) 0.27867(14) 0.0246(6) Uani 1 1 d . . .
H2A H 0.0726 -0.0739 0.2533 0.030 Uiso 1 1 calc R . .
H2B H 0.0737 -0.0292 0.3211 0.030 Uiso 1 1 calc R . .
H2C H 0.1324 -0.0537 0.2871 0.030 Uiso 1 1 calc R . .
C3 C 0.12401(10) 0.09457(15) 0.27820(13) 0.0154(5) Uani 1 1 d . . .
H3 H 0.1110 0.0887 0.3253 0.019 Uiso 1 1 calc R . .
C4 C 0.10317(12) 0.16915(14) 0.25639(13) 0.0168(5) Uani 1 1 d . . .
H4 H 0.0605 0.1668 0.2536 0.020 Uiso 1 1 calc R . .
C5 C 0.11796(12) 0.22655(16) 0.30878(13) 0.0219(6) Uani 1 1 d . . .
H5A H 0.1592 0.2358 0.3080 0.026 Uiso 1 1 calc R . .
H5B H 0.1068 0.2095 0.3530 0.026 Uiso 1 1 calc R . .
H5C H 0.0972 0.2707 0.2985 0.026 Uiso 1 1 calc R . .
C6 C 0.09931(13) 0.25693(14) 0.16297(13) 0.0210(6) Uani 1 1 d . . .
H6A H 0.1120 0.2980 0.1904 0.025 Uiso 1 1 calc R . .
H6B H 0.0570 0.2546 0.1644 0.025 Uiso 1 1 calc R . .
C7 C 0.11951(11) 0.26635(13) 0.09147(14) 0.0222(5) Uani 1 1 d . . .
H7A H 0.1025 0.3101 0.0721 0.027 Uiso 1 1 calc R . .
H7B H 0.1617 0.2711 0.0902 0.027 Uiso 1 1 calc R . .
C8 C 0.12441(14) 0.20038(17) -0.01578(14) 0.0263(7) Uani 1 1 d . . .
H8A H 0.1667 0.1996 -0.0139 0.032 Uiso 1 1 calc R . .
H8B H 0.1127 0.2443 -0.0397 0.032 Uiso 1 1 calc R . .
C9 C 0.10375(14) 0.13570(17) -0.05418(14) 0.0254(6) Uani 1 1 d . . .
H9A H 0.1139 0.1422 -0.1016 0.030 Uiso 1 1 calc R . .
H9B H 0.0615 0.1338 -0.0512 0.030 Uiso 1 1 calc R . .
C10 C 0.12772(13) 0.06447(17) -0.03082(14) 0.0257(6) Uani 1 1 d . . .
H10A H 0.1178 0.0269 -0.0636 0.031 Uiso 1 1 calc R . .
H10B H 0.1700 0.0676 -0.0284 0.031 Uiso 1 1 calc R . .
C11 C 0.12603(12) -0.02497(15) 0.06039(13) 0.0194(6) Uani 1 1 d . . .
H11A H 0.1684 -0.0253 0.0612 0.023 Uiso 1 1 calc R . .
H11B H 0.1128 -0.0643 0.0313 0.023 Uiso 1 1 calc R . .
C12 C 0.10245(12) -0.03496(14) 0.13082(13) 0.0181(5) Uani 1 1 d . . .
H12A H 0.0601 -0.0357 0.1299 0.022 Uiso 1 1 calc R . .
H12B H 0.1161 -0.0808 0.1497 0.022 Uiso 1 1 calc R . .
C13 C 0.18930(11) 0.08421(15) 0.27939(13) 0.0198(5) Uani 1 1 d . . .
H13A H 0.1972 0.0323 0.2765 0.024 Uiso 1 1 calc R . .
H13B H 0.2052 0.1065 0.2388 0.024 Uiso 1 1 calc R . .
C14 C 0.22187(12) 0.11346(14) 0.33864(14) 0.0186(5) Uani 1 1 d . . .
C15 C 0.19987(12) 0.10407(15) 0.40216(14) 0.0210(6) Uani 1 1 d . . .
H15 H 0.1638 0.0812 0.4071 0.025 Uiso 1 1 calc R . .
C16 C 0.22900(12) 0.12719(14) 0.45965(15) 0.0194(5) Uani 1 1 d . . .
H16 H 0.2127 0.1215 0.5026 0.023 Uiso 1 1 calc R . .
C17 C 0.28265(13) 0.15877(16) 0.45141(14) 0.0221(6) Uani 1 1 d . . .
H17 H 0.3035 0.1744 0.4893 0.026 Uiso 1 1 calc R . .
C18 C 0.30524(13) 0.16739(17) 0.38948(14) 0.0274(6) Uani 1 1 d . . .
H18 H 0.3415 0.1899 0.3851 0.033 Uiso 1 1 calc R . .
C19 C 0.27684(12) 0.14411(16) 0.33173(13) 0.0201(5) Uani 1 1 d . . .
C20 C 0.30605(12) 0.15909(17) 0.26538(14) 0.0240(6) Uani 1 1 d . . .
H20A H 0.3057 0.2114 0.2578 0.029 Uiso 1 1 calc R . .
H20B H 0.2829 0.1369 0.2297 0.029 Uiso 1 1 calc R . .
Ni2 Ni 0.366904(15) 0.117303(16) 0.093373(19) 0.01976(8) Uani 1 1 d . . .
N5 N 0.35150(11) 0.04770(13) 0.16364(11) 0.0204(5) Uani 1 1 d . . .
H1N5 H 0.3119 0.0473 0.1688 0.024 Uiso 1 1 calc R . .
N6 N 0.37903(11) 0.19870(14) 0.15307(13) 0.0258(6) Uani 1 1 d . . .
H1N6 H 0.3431 0.2177 0.1620 0.031 Uiso 1 1 calc R . .
N7 N 0.37937(13) 0.18370(16) 0.02017(15) 0.0355(7) Uani 1 1 d . . .
H7 H 0.4157 0.1742 0.0034 0.043 Uiso 1 1 calc R . .
N8 N 0.35960(11) 0.03862(14) 0.03043(13) 0.0258(6) Uani 1 1 d . . .
H1N8 H 0.3968 0.0289 0.0166 0.031 Uiso 1 1 calc R . .
C21 C 0.37529(13) 0.05506(17) 0.23228(15) 0.0257(6) Uani 1 1 d . . .
H21 H 0.4172 0.0447 0.2298 0.031 Uiso 1 1 calc R . .
C22 C 0.34889(14) 0.00127(19) 0.28055(16) 0.0342(7) Uani 1 1 d . . .
H22A H 0.3073 0.0079 0.2818 0.041 Uiso 1 1 calc R . .
H22B H 0.3648 0.0088 0.3251 0.041 Uiso 1 1 calc R . .
H22C H 0.3577 -0.0474 0.2657 0.041 Uiso 1 1 calc R . .
C23 C 0.36842(13) 0.13240(17) 0.25839(16) 0.0255(6) Uani 1 1 d . . .
H23 H 0.3845 0.1321 0.3045 0.031 Uiso 1 1 calc R . .
C24 C 0.40606(12) 0.18383(17) 0.21880(17) 0.0287(7) Uani 1 1 d . . .
H24 H 0.4435 0.1596 0.2104 0.034 Uiso 1 1 calc R . .
C25 C 0.41802(15) 0.2525(2) 0.2587(2) 0.0503(11) Uani 1 1 d . . .
H25A H 0.4486 0.2797 0.2370 0.060 Uiso 1 1 calc R . .
H25B H 0.4298 0.2399 0.3040 0.060 Uiso 1 1 calc R . .
H25C H 0.3832 0.2817 0.2605 0.060 Uiso 1 1 calc R . .
C26 C 0.41022(13) 0.25329(16) 0.1126(2) 0.0399(9) Uani 1 1 d . . .
H26A H 0.4092 0.3004 0.1350 0.048 Uiso 1 1 calc R . .
H26B H 0.4507 0.2390 0.1066 0.048 Uiso 1 1 calc R . .
C27 C 0.38123(16) 0.25717(17) 0.0481(2) 0.0411(9) Uani 1 1 d . . .
H27A H 0.4024 0.2894 0.0178 0.049 Uiso 1 1 calc R . .
H27B H 0.3419 0.2760 0.0538 0.049 Uiso 1 1 calc R . .
C28 C 0.3389(2) 0.1791(2) -0.03685(18) 0.0501(10) Uani 1 1 d . . .
H28A H 0.3465 0.2192 -0.0678 0.060 Uiso 1 1 calc R . .
H28B H 0.2993 0.1842 -0.0202 0.060 Uiso 1 1 calc R . .
C29 C 0.3444(2) 0.1103(2) -0.07354(19) 0.0613(13) Uani 1 1 d . . .
H29A H 0.3847 0.1038 -0.0874 0.074 Uiso 1 1 calc R . .
H29B H 0.3206 0.1124 -0.1142 0.074 Uiso 1 1 calc R . .
C30 C 0.32596(18) 0.0461(2) -0.03191(16) 0.0434(9) Uani 1 1 d . . .
H30A H 0.2849 0.0511 -0.0205 0.052 Uiso 1 1 calc R . .
H30B H 0.3304 0.0021 -0.0588 0.052 Uiso 1 1 calc R . .
C31 C 0.34070(14) -0.02692(15) 0.06640(14) 0.0268(6) Uani 1 1 d . . .
H31A H 0.3540 -0.0702 0.0427 0.032 Uiso 1 1 calc R . .
H31B H 0.2984 -0.0284 0.0692 0.032 Uiso 1 1 calc R . .
C32 C 0.36654(13) -0.02378(15) 0.13525(15) 0.0248(6) Uani 1 1 d . . .
H32A H 0.3508 -0.0624 0.1635 0.030 Uiso 1 1 calc R . .
H32B H 0.4086 -0.0294 0.1328 0.030 Uiso 1 1 calc R . .
Cl1 Cl 0.0000 0.09325(6) 0.45862(6) 0.0320(2) Uani 1 2 d S . .
O1 O 0.0000 0.1070(3) 0.5310(2) 0.0663(14) Uani 1 2 d S . .
O2 O 0.05106(13) 0.12356(17) 0.43264(14) 0.0527(8) Uani 1 1 d . . .
O3 O 0.0000 0.0196(2) 0.4500(3) 0.0730(14) Uani 1 2 d S . .
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'
O O 0.0106 0.0060 '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'
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
Ni1 Br1 Ni1 170.608(18) . 4 ?
N3 Ni1 N4 92.89(9) . . ?
N3 Ni1 N1 173.99(9) . . ?
N4 Ni1 N1 85.31(9) . . ?
N3 Ni1 N2 85.48(9) . . ?
N4 Ni1 N2 177.11(10) . . ?
N1 Ni1 N2 96.08(9) . . ?
N3 Ni1 Br2 93.24(7) . . ?
N4 Ni1 Br2 94.22(7) . . ?
N1 Ni1 Br2 92.60(6) . . ?
N2 Ni1 Br2 88.26(6) . . ?
N3 Ni1 Br1 83.40(7) . . ?
N4 Ni1 Br1 85.50(7) . . ?
N1 Ni1 Br1 90.75(6) . . ?
N2 Ni1 Br1 91.94(6) . . ?
Br2 Ni1 Br1 176.605(17) . . ?
C12 N1 C1 115.3(2) . . ?
C12 N1 Ni1 106.07(15) . . ?
C1 N1 Ni1 114.19(16) . . ?
C4 N2 C6 114.2(2) . . ?
C4 N2 Ni1 118.42(17) . . ?
C6 N2 Ni1 105.44(16) . . ?
C8 N3 C7 114.1(2) . . ?
C8 N3 Ni1 117.19(19) . . ?
C7 N3 Ni1 106.33(16) . . ?
C11 N4 C10 114.6(2) . . ?
C11 N4 Ni1 105.24(16) . . ?
C10 N4 Ni1 117.50(18) . . ?
N1 C1 C2 113.6(2) . . ?
N1 C1 C3 109.5(2) . . ?
C2 C1 C3 111.8(2) . . ?
C13 C3 C4 115.6(2) . . ?
C13 C3 C1 110.4(2) . . ?
C4 C3 C1 112.7(2) . . ?
N2 C4 C3 112.7(2) . . ?
N2 C4 C5 111.5(2) . . ?
C3 C4 C5 111.4(2) . . ?
N2 C6 C7 108.2(2) . . ?
N3 C7 C6 108.3(2) . . ?
N3 C8 C9 112.5(2) . . ?
C8 C9 C10 115.2(3) . . ?
N4 C10 C9 111.7(2) . . ?
N4 C11 C12 107.9(2) . . ?
N1 C12 C11 107.9(2) . . ?
C14 C13 C3 117.7(2) . . ?
C15 C14 C19 118.6(2) . . ?
C15 C14 C13 119.4(2) . . ?
C19 C14 C13 121.7(2) . . ?
C14 C15 C16 122.5(3) . . ?
C17 C16 C15 117.8(3) . . ?
C18 C17 C16 120.4(3) . . ?
C17 C18 C19 122.3(3) . . ?
C18 C19 C14 118.3(2) . . ?
C18 C19 C20 117.0(2) . . ?
C14 C19 C20 124.6(2) . . ?
C19 C20 C23 116.2(3) . . ?
N7 Ni2 N8 90.26(13) . . ?
N7 Ni2 N5 176.82(12) . . ?
N8 Ni2 N5 87.12(9) . . ?
N7 Ni2 N6 86.86(12) . . ?
N8 Ni2 N6 175.92(11) . . ?
N5 Ni2 N6 95.85(11) . . ?
C21 N5 C32 110.3(2) . . ?
C21 N5 Ni2 122.51(19) . . ?
C32 N5 Ni2 106.06(17) . . ?
C24 N6 C26 113.8(3) . . ?
C24 N6 Ni2 117.32(19) . . ?
C26 N6 Ni2 105.55(19) . . ?
C27 N7 C28 111.3(3) . . ?
C27 N7 Ni2 108.0(2) . . ?
C28 N7 Ni2 116.8(2) . . ?
C30 N8 C31 109.3(2) . . ?
C30 N8 Ni2 121.5(2) . . ?
C31 N8 Ni2 109.43(17) . . ?
N5 C21 C22 112.1(2) . . ?
N5 C21 C23 111.1(3) . . ?
C22 C21 C23 111.0(3) . . ?
C24 C23 C20 112.7(3) . . ?
C24 C23 C21 110.7(2) . . ?
C20 C23 C21 115.5(2) . . ?
N6 C24 C23 109.6(2) . . ?
N6 C24 C25 112.5(3) . . ?
C23 C24 C25 111.0(3) . . ?
C27 C26 N6 106.9(3) . . ?
C26 C27 N7 107.6(3) . . ?
N7 C28 C29 112.1(4) . . ?
C28 C29 C30 112.7(3) . . ?
N8 C30 C29 112.8(3) . . ?
N8 C31 C32 107.1(2) . . ?
N5 C32 C31 106.9(2) . . ?
O3 Cl1 O2 110.49(18) . . ?
O3 Cl1 O2 110.49(18) . 4 ?
O2 Cl1 O2 114.3(3) . 4 ?
O3 Cl1 O1 107.2(3) . . ?
O2 Cl1 O1 107.02(17) . . ?
O2 Cl1 O1 107.02(17) 4 . ?
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 2.7349(3) . ?
Br1 Ni1 2.7349(3) 4 ?
Br2 Ni1 2.6161(4) . ?
Ni1 N3 2.055(2) . ?
Ni1 N4 2.069(2) . ?
Ni1 N1 2.071(2) . ?
Ni1 N2 2.080(2) . ?
N1 C12 1.481(3) . ?
N1 C1 1.495(3) . ?
N2 C4 1.485(3) . ?
N2 C6 1.488(4) . ?
N3 C8 1.480(4) . ?
N3 C7 1.483(3) . ?
N4 C11 1.475(4) . ?
N4 C10 1.475(4) . ?
C1 C2 1.545(4) . ?
C1 C3 1.560(4) . ?
C3 C13 1.538(4) . ?
C3 C4 1.542(4) . ?
C4 C5 1.543(4) . ?
C6 C7 1.523(4) . ?
C8 C9 1.514(4) . ?
C9 C10 1.520(5) . ?
C11 C12 1.530(4) . ?
C13 C14 1.516(4) . ?
C14 C15 1.387(4) . ?
C14 C19 1.413(4) . ?
C15 C16 1.409(4) . ?
C16 C17 1.396(4) . ?
C17 C18 1.362(4) . ?
C18 C19 1.406(4) . ?
C19 C20 1.524(4) . ?
C20 C23 1.547(4) . ?
Ni2 N7 1.947(3) . ?
Ni2 N8 1.948(3) . ?
Ni2 N5 1.954(2) . ?
Ni2 N6 1.959(3) . ?
N5 C21 1.494(4) . ?
N5 C32 1.496(4) . ?
N6 C24 1.491(4) . ?
N6 C26 1.495(4) . ?
N7 C27 1.486(4) . ?
N7 C28 1.488(5) . ?
N8 C30 1.486(4) . ?
N8 C31 1.491(4) . ?
C21 C22 1.528(4) . ?
C21 C23 1.548(4) . ?
C23 C24 1.527(4) . ?
C24 C25 1.540(4) . ?
C26 C27 1.464(5) . ?
C28 C29 1.490(6) . ?
C29 C30 1.525(5) . ?
C31 C32 1.511(4) . ?
Cl1 O3 1.390(4) . ?
Cl1 O2 1.420(3) . ?
Cl1 O2 1.420(3) 4 ?
Cl1 O1 1.478(4) . ?
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
Ni1 Br1 Ni1 N3 43.83(14) 4 . . . ?
Ni1 Br1 Ni1 N4 -49.60(14) 4 . . . ?
Ni1 Br1 Ni1 N1 -134.84(13) 4 . . . ?
Ni1 Br1 Ni1 N2 129.05(13) 4 . . . ?
Ni1 Br1 Ni1 Br2 35.7(4) 4 . . . ?
N3 Ni1 N1 C12 59.7(9) . . . . ?
N4 Ni1 N1 C12 -13.02(17) . . . . ?
N2 Ni1 N1 C12 164.43(16) . . . . ?
Br2 Ni1 N1 C12 -107.04(16) . . . . ?
Br1 Ni1 N1 C12 72.40(16) . . . . ?
N3 Ni1 N1 C1 -68.4(9) . . . . ?
N4 Ni1 N1 C1 -141.13(17) . . . . ?
N2 Ni1 N1 C1 36.32(18) . . . . ?
Br2 Ni1 N1 C1 124.85(16) . . . . ?
Br1 Ni1 N1 C1 -55.71(16) . . . . ?
N3 Ni1 N2 C4 144.4(2) . . . . ?
N4 Ni1 N2 C4 88.9(19) . . . . ?
N1 Ni1 N2 C4 -29.7(2) . . . . ?
Br2 Ni1 N2 C4 -122.17(19) . . . . ?
Br1 Ni1 N2 C4 61.22(19) . . . . ?
N3 Ni1 N2 C6 15.11(17) . . . . ?
N4 Ni1 N2 C6 -40(2) . . . . ?
N1 Ni1 N2 C6 -159.06(16) . . . . ?
Br2 Ni1 N2 C6 108.50(16) . . . . ?
Br1 Ni1 N2 C6 -68.11(16) . . . . ?
N4 Ni1 N3 C8 -38.5(2) . . . . ?
N1 Ni1 N3 C8 -110.8(9) . . . . ?
N2 Ni1 N3 C8 143.89(19) . . . . ?
Br2 Ni1 N3 C8 55.89(19) . . . . ?
Br1 Ni1 N3 C8 -123.6(2) . . . . ?
N4 Ni1 N3 C7 -167.49(17) . . . . ?
N1 Ni1 N3 C7 120.2(9) . . . . ?
N2 Ni1 N3 C7 14.90(17) . . . . ?
Br2 Ni1 N3 C7 -73.09(16) . . . . ?
Br1 Ni1 N3 C7 107.38(16) . . . . ?
N3 Ni1 N4 C11 167.91(17) . . . . ?
N1 Ni1 N4 C11 -17.83(17) . . . . ?
N2 Ni1 N4 C11 -136.7(18) . . . . ?
Br2 Ni1 N4 C11 74.44(16) . . . . ?
Br1 Ni1 N4 C11 -108.95(16) . . . . ?
N3 Ni1 N4 C10 39.0(2) . . . . ?
N1 Ni1 N4 C10 -146.8(2) . . . . ?
N2 Ni1 N4 C10 94.4(19) . . . . ?
Br2 Ni1 N4 C10 -54.5(2) . . . . ?
Br1 Ni1 N4 C10 122.1(2) . . . . ?
C12 N1 C1 C2 49.6(3) . . . . ?
Ni1 N1 C1 C2 172.81(17) . . . . ?
C12 N1 C1 C3 175.4(2) . . . . ?
Ni1 N1 C1 C3 -61.4(2) . . . . ?
N1 C1 C3 C13 -51.5(3) . . . . ?
C2 C1 C3 C13 75.3(3) . . . . ?
N1 C1 C3 C4 79.3(3) . . . . ?
C2 C1 C3 C4 -153.9(2) . . . . ?
C6 N2 C4 C3 172.8(2) . . . . ?
Ni1 N2 C4 C3 47.7(3) . . . . ?
C6 N2 C4 C5 -61.0(3) . . . . ?
Ni1 N2 C4 C5 173.84(17) . . . . ?
C13 C3 C4 N2 57.4(3) . . . . ?
C1 C3 C4 N2 -70.8(3) . . . . ?
C13 C3 C4 C5 -68.9(3) . . . . ?
C1 C3 C4 C5 162.9(2) . . . . ?
C4 N2 C6 C7 -173.7(2) . . . . ?
Ni1 N2 C6 C7 -42.0(2) . . . . ?
C8 N3 C7 C6 -172.8(2) . . . . ?
Ni1 N3 C7 C6 -42.0(2) . . . . ?
N2 C6 C7 N3 57.8(3) . . . . ?
C7 N3 C8 C9 -178.5(3) . . . . ?
Ni1 N3 C8 C9 56.3(3) . . . . ?
N3 C8 C9 C10 -69.7(4) . . . . ?
C11 N4 C10 C9 179.3(2) . . . . ?
Ni1 N4 C10 C9 -56.4(3) . . . . ?
C8 C9 C10 N4 69.5(3) . . . . ?
C10 N4 C11 C12 175.5(2) . . . . ?
Ni1 N4 C11 C12 44.9(2) . . . . ?
C1 N1 C12 C11 168.2(2) . . . . ?
Ni1 N1 C12 C11 40.8(2) . . . . ?
N4 C11 C12 N1 -59.1(3) . . . . ?
C4 C3 C13 C14 79.5(3) . . . . ?
C1 C3 C13 C14 -151.2(2) . . . . ?
C3 C13 C14 C15 42.8(4) . . . . ?
C3 C13 C14 C19 -143.4(3) . . . . ?
C19 C14 C15 C16 3.3(4) . . . . ?
C13 C14 C15 C16 177.3(3) . . . . ?
C14 C15 C16 C17 -1.8(4) . . . . ?
C15 C16 C17 C18 0.8(4) . . . . ?
C16 C17 C18 C19 -1.3(5) . . . . ?
C17 C18 C19 C14 2.7(5) . . . . ?
C17 C18 C19 C20 178.2(3) . . . . ?
C15 C14 C19 C18 -3.6(4) . . . . ?
C13 C14 C19 C18 -177.5(3) . . . . ?
C15 C14 C19 C20 -178.7(3) . . . . ?
C13 C14 C19 C20 7.4(5) . . . . ?
C18 C19 C20 C23 54.0(4) . . . . ?
C14 C19 C20 C23 -130.9(3) . . . . ?
N7 Ni2 N5 C21 -176(22) . . . . ?
N8 Ni2 N5 C21 149.9(2) . . . . ?
N6 Ni2 N5 C21 -27.2(2) . . . . ?
N7 Ni2 N5 C32 57(2) . . . . ?
N8 Ni2 N5 C32 22.19(18) . . . . ?
N6 Ni2 N5 C32 -154.99(19) . . . . ?
N7 Ni2 N6 C24 -147.8(2) . . . . ?
N8 Ni2 N6 C24 -102.6(16) . . . . ?
N5 Ni2 N6 C24 33.9(2) . . . . ?
N7 Ni2 N6 C26 -19.8(2) . . . . ?
N8 Ni2 N6 C26 25.4(17) . . . . ?
N5 Ni2 N6 C26 161.8(2) . . . . ?
N8 Ni2 N7 C27 173.9(2) . . . . ?
N5 Ni2 N7 C27 140(2) . . . . ?
N6 Ni2 N7 C27 -9.0(2) . . . . ?
N8 Ni2 N7 C28 47.7(3) . . . . ?
N5 Ni2 N7 C28 13(2) . . . . ?
N6 Ni2 N7 C28 -135.2(3) . . . . ?
N7 Ni2 N8 C30 -43.3(2) . . . . ?
N5 Ni2 N8 C30 134.9(3) . . . . ?
N6 Ni2 N8 C30 -88.4(17) . . . . ?
N7 Ni2 N8 C31 -172.1(2) . . . . ?
N5 Ni2 N8 C31 6.1(2) . . . . ?
N6 Ni2 N8 C31 142.8(16) . . . . ?
C32 N5 C21 C22 -63.9(3) . . . . ?
Ni2 N5 C21 C22 170.2(2) . . . . ?
C32 N5 C21 C23 171.2(2) . . . . ?
Ni2 N5 C21 C23 45.4(3) . . . . ?
C19 C20 C23 C24 -142.8(3) . . . . ?
C19 C20 C23 C21 88.7(3) . . . . ?
N5 C21 C23 C24 -67.4(3) . . . . ?
C22 C21 C23 C24 167.2(3) . . . . ?
N5 C21 C23 C20 62.2(3) . . . . ?
C22 C21 C23 C20 -63.2(3) . . . . ?
C26 N6 C24 C23 175.3(2) . . . . ?
Ni2 N6 C24 C23 -60.8(3) . . . . ?
C26 N6 C24 C25 51.2(3) . . . . ?
Ni2 N6 C24 C25 175.1(2) . . . . ?
C20 C23 C24 N6 -54.2(3) . . . . ?
C21 C23 C24 N6 76.9(3) . . . . ?
C20 C23 C24 C25 70.7(3) . . . . ?
C21 C23 C24 C25 -158.2(3) . . . . ?
C24 N6 C26 C27 175.4(2) . . . . ?
Ni2 N6 C26 C27 45.3(3) . . . . ?
N6 C26 C27 N7 -54.6(3) . . . . ?
C28 N7 C27 C26 166.4(3) . . . . ?
Ni2 N7 C27 C26 37.0(3) . . . . ?
C27 N7 C28 C29 169.3(3) . . . . ?
Ni2 N7 C28 C29 -66.1(4) . . . . ?
N7 C28 C29 C30 66.3(5) . . . . ?
C31 N8 C30 C29 -177.5(3) . . . . ?
Ni2 N8 C30 C29 53.7(4) . . . . ?
C28 C29 C30 N8 -58.9(5) . . . . ?
C30 N8 C31 C32 -168.2(3) . . . . ?
Ni2 N8 C31 C32 -32.9(3) . . . . ?
C21 N5 C32 C31 179.7(2) . . . . ?
Ni2 N5 C32 C31 -45.7(3) . . . . ?
N8 C31 C32 N5 51.7(3) . . . . ?
