#------------------------------------------------------------------------------
#$Date: 2017-07-11 15:10:40 +0300 (Tue, 11 Jul 2017) $
#$Revision: 198633 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/20/7052064.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_7052064
loop_
_publ_author_name
'Yohan D. M. Champouret'
'Jean-Didier Maréchal'
'Rajinder K. Chaggar'
'John Fawcett'
'Kuldip Singh'
'Feliu Maseras'
'Gregory A. Solan'
_publ_section_title
;
 Factors affecting imine coordination in (iminoterpyridine)MX2 (M = Fe,
 Co, Ni, Zn): synthesis, structures, DFT calculations and ethylene
 oligomerisation studies
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              75
_journal_paper_doi               10.1039/b610562a
_journal_volume                  31
_journal_year                    2007
_chemical_formula_moiety         '(C29 H30 Br2 N4 Ni) 3.5(C H Cl3)'
_chemical_formula_sum            'C32.5 H33.5 Br2 Cl10.5 N4 Ni'
_chemical_formula_weight         1070.89
_chemical_name_systematic
;
?
;
_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                 100.613(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.824(8)
_cell_length_b                   10.759(3)
_cell_length_c                   23.446(6)
_cell_measurement_reflns_used    2193
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.585
_cell_measurement_theta_min      2.223
_cell_volume                     8386(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1464
_diffrn_reflns_av_sigmaI/netI    0.1803
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31356
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.22
_exptl_absorpt_coefficient_mu    3.068
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  o.517
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
absorption correction based on 4683 reflections(SADABS);Rint 0.0867 before
correction and 0.0554 after.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4264
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.950
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.893
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         8219
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.893
_refine_ls_R_factor_all          0.2232
_refine_ls_R_factor_gt           0.1088
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1742P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2653
_refine_ls_wR_factor_ref         0.3250
_reflns_number_gt                2851
_reflns_number_total             8219
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b610562a.txt
_cod_data_source_block           03112m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_refine_ls_hydrogen_treatment' value 'constrained' was replaced with
the value 'constr' as specified in the replacement file
'src/cod-tools/trunk/data/replacement-values/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 5376 2017-05-30 11:51:03Z andrius 
;
_cod_original_cell_volume        8386(3)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C32.50 H33.50 Br2 Cl10.50 N4 Ni'
_cod_database_code               7052064
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
Ni1 Ni 0.16709(5) 0.67176(18) 0.10509(7) 0.0500(5) Uani 1 1 d . . .
Br1 Br 0.15305(5) 0.84880(17) 0.02994(6) 0.0642(5) Uani 1 1 d . . .
Br2 Br 0.18328(5) 0.51090(15) 0.18371(6) 0.0606(5) Uani 1 1 d . . .
N1 N 0.1651(3) 0.7993(12) 0.1703(4) 0.053(3) Uani 1 1 d . . .
N2 N 0.2234(3) 0.7238(12) 0.1216(4) 0.053(3) Uani 1 1 d . . .
N3 N 0.1904(3) 0.5802(11) 0.0463(4) 0.049(3) Uani 1 1 d . . .
N4 N 0.1170(3) 0.5543(12) 0.0639(4) 0.055(3) Uani 1 1 d . . .
C1 C 0.1332(5) 0.8368(16) 0.1909(6) 0.064(4) Uani 1 1 d . . .
H1 H 0.1074 0.8044 0.1747 0.077 Uiso 1 1 calc R . .
C2 C 0.1369(5) 0.9240(15) 0.2363(6) 0.063(4) Uani 1 1 d . . .
H2 H 0.1138 0.9544 0.2495 0.076 Uiso 1 1 calc R . .
C3 C 0.1750(5) 0.9644(15) 0.2612(6) 0.062(4) Uani 1 1 d . . .
H3 H 0.1783 1.0179 0.2939 0.075 Uiso 1 1 calc R . .
C4 C 0.2077(5) 0.9284(14) 0.2394(6) 0.058(4) Uani 1 1 d . . .
H4 H 0.2336 0.9609 0.2548 0.070 Uiso 1 1 calc R . .
C5 C 0.2025(4) 0.8438(13) 0.1946(5) 0.044(3) Uani 1 1 d . . .
C6 C 0.2357(4) 0.8033(13) 0.1661(5) 0.047(4) Uani 1 1 d . . .
C7 C 0.2758(4) 0.8294(14) 0.1819(7) 0.059(4) Uani 1 1 d . . .
H7 H 0.2854 0.8811 0.2143 0.071 Uiso 1 1 calc R . .
C8 C 0.3020(5) 0.7794(15) 0.1497(6) 0.059(4) Uani 1 1 d . . .
H8 H 0.3299 0.7965 0.1603 0.071 Uiso 1 1 calc R . .
C9 C 0.2883(4) 0.7049(13) 0.1026(5) 0.049(3) Uani 1 1 d . . .
H9 H 0.3061 0.6716 0.0795 0.058 Uiso 1 1 calc R . .
C10 C 0.2485(4) 0.6814(13) 0.0907(5) 0.046(3) Uani 1 1 d . . .
C11 C 0.2279(4) 0.6043(14) 0.0428(5) 0.050(4) Uani 1 1 d . . .
C12 C 0.2431(5) 0.5556(15) -0.0032(6) 0.062(4) Uani 1 1 d . . .
H12 H 0.2706 0.5664 -0.0057 0.075 Uiso 1 1 calc R . .
C13 C 0.2175(5) 0.4910(14) -0.0453(6) 0.064(4) Uani 1 1 d . . .
H13 H 0.2277 0.4592 -0.0775 0.077 Uiso 1 1 calc R . .
C14 C 0.1789(5) 0.4711(14) -0.0428(6) 0.061(4) Uani 1 1 d . . .
H14 H 0.1615 0.4292 -0.0732 0.073 Uiso 1 1 calc R . .
C15 C 0.1654(4) 0.5132(14) 0.0050(6) 0.057(4) Uani 1 1 d . . .
C16 C 0.1247(4) 0.4997(16) 0.0171(6) 0.062(4) Uani 1 1 d . . .
C17 C 0.0956(4) 0.4219(16) -0.0244(7) 0.075(5) Uani 1 1 d . . .
H17A H 0.1060 0.3371 -0.0250 0.112 Uiso 1 1 calc R . .
H17B H 0.0922 0.4579 -0.0634 0.112 Uiso 1 1 calc R . .
H17C H 0.0695 0.4201 -0.0117 0.112 Uiso 1 1 calc R . .
C18 C 0.0809(5) 0.5297(18) 0.0821(6) 0.064(5) Uani 1 1 d . . .
C19 C 0.0729(5) 0.4165(18) 0.1088(7) 0.067(5) Uani 1 1 d . . .
C20 C 0.0387(6) 0.402(2) 0.1318(10) 0.120(9) Uani 1 1 d . . .
H20 H 0.0336 0.3267 0.1502 0.145 Uiso 1 1 calc R . .
C21 C 0.0112(7) 0.503(3) 0.1276(10) 0.122(10) Uani 1 1 d . . .
H21 H -0.0120 0.4960 0.1450 0.147 Uiso 1 1 calc R . .
C22 C 0.0171(5) 0.610(2) 0.0994(11) 0.102(8) Uani 1 1 d . . .
H22 H -0.0028 0.6730 0.0947 0.122 Uiso 1 1 calc R . .
C23 C 0.0508(6) 0.627(2) 0.0780(8) 0.081(6) Uani 1 1 d . . .
C24 C 0.1019(5) 0.3063(18) 0.1130(7) 0.073(5) Uani 1 1 d . . .
H24 H 0.1262 0.3315 0.0971 0.088 Uiso 1 1 calc R . .
C25 C 0.1151(5) 0.2599(18) 0.1747(7) 0.087(6) Uani 1 1 d . . .
H25A H 0.1332 0.3208 0.1970 0.130 Uiso 1 1 calc R . .
H25B H 0.1292 0.1804 0.1742 0.130 Uiso 1 1 calc R . .
H25C H 0.0914 0.2486 0.1928 0.130 Uiso 1 1 calc R . .
C26 C 0.0818(6) 0.1956(19) 0.0781(9) 0.102(7) Uani 1 1 d . . .
H26A H 0.0561 0.1774 0.0900 0.153 Uiso 1 1 calc R . .
H26B H 0.0994 0.1228 0.0854 0.153 Uiso 1 1 calc R . .
H26C H 0.0770 0.2158 0.0366 0.153 Uiso 1 1 calc R . .
C27 C 0.0563(5) 0.7392(19) 0.0446(8) 0.084(6) Uani 1 1 d . . .
H27 H 0.0859 0.7557 0.0505 0.101 Uiso 1 1 calc R . .
C28 C 0.0417(6) 0.723(2) -0.0197(9) 0.128(9) Uani 1 1 d . . .
H28A H 0.0601 0.6684 -0.0356 0.193 Uiso 1 1 calc R . .
H28B H 0.0409 0.8047 -0.0388 0.193 Uiso 1 1 calc R . .
H28C H 0.0147 0.6871 -0.0266 0.193 Uiso 1 1 calc R . .
C29 C 0.0365(6) 0.8554(19) 0.0656(9) 0.119(8) Uani 1 1 d . . .
H29A H 0.0099 0.8678 0.0414 0.178 Uiso 1 1 calc R . .
H29B H 0.0534 0.9283 0.0626 0.178 Uiso 1 1 calc R . .
H29C H 0.0337 0.8439 0.1061 0.178 Uiso 1 1 calc R . .
C30 C 0.2760(5) 0.7360(19) 0.3712(8) 0.096(7) Uani 1 1 d . . .
H30 H 0.2929 0.7991 0.3554 0.115 Uiso 1 1 calc R . .
Cl1 Cl 0.24454(18) 0.6693(5) 0.31416(19) 0.0968(16) Uani 1 1 d . . .
Cl2 Cl 0.30813(16) 0.6200(6) 0.4067(2) 0.113(2) Uani 1 1 d . . .
Cl3 Cl 0.2482(2) 0.8117(5) 0.4154(2) 0.119(2) Uani 1 1 d . . .
C31 C 0.1079(5) 0.989(2) 0.4112(6) 0.095(7) Uani 1 1 d . . .
H31 H 0.1115 1.0307 0.4498 0.114 Uiso 1 1 calc R . .
Cl4 Cl 0.10333(15) 1.1043(5) 0.3577(2) 0.0948(16) Uani 1 1 d . . .
Cl5 Cl 0.14954(19) 0.8976(6) 0.4099(2) 0.116(2) Uani 1 1 d . . .
Cl6 Cl 0.06425(19) 0.9018(8) 0.4027(3) 0.160(3) Uani 1 1 d . . .
C32 C 0.0997(6) 0.5574(19) 0.2742(7) 0.089(6) Uani 1 1 d . . .
H32 H 0.1054 0.5327 0.2354 0.107 Uiso 1 1 calc R . .
Cl7 Cl 0.1398(2) 0.6215(8) 0.3110(2) 0.148(3) Uani 1 1 d . . .
Cl8 Cl 0.0879(2) 0.4243(6) 0.3096(3) 0.130(2) Uani 1 1 d . . .
Cl9 Cl 0.05827(17) 0.6538(6) 0.2635(3) 0.165(3) Uani 1 1 d . . .
C33 C 0.01238(17) 0.0389(6) 0.2655(3) 0.35(7) Uani 0.50 1 d PR . .
Cl10 Cl 0.02669(17) 0.0109(6) 0.2065(3) 0.133(5) Uani 0.50 1 d PR . .
Cl11 Cl 0.00000(17) 0.1991(6) 0.2500(3) 0.121(6) Uani 0.50 2 d SPR . .
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'
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
N2 Ni1 N3 77.4(5) . . ?
N2 Ni1 N1 79.9(4) . . ?
N3 Ni1 N1 157.0(5) . . ?
N2 Ni1 N4 154.1(4) . . ?
N3 Ni1 N4 77.3(4) . . ?
N1 Ni1 N4 125.6(4) . . ?
N2 Ni1 Br2 88.8(3) . . ?
N3 Ni1 Br2 96.2(3) . . ?
N1 Ni1 Br2 87.0(3) . . ?
N4 Ni1 Br2 88.4(3) . . ?
N2 Ni1 Br1 88.5(3) . . ?
N3 Ni1 Br1 86.5(3) . . ?
N1 Ni1 Br1 89.3(3) . . ?
N4 Ni1 Br1 95.4(3) . . ?
Br2 Ni1 Br1 175.74(10) . . ?
C1 N1 C5 119.5(13) . . ?
C1 N1 Ni1 127.7(10) . . ?
C5 N1 Ni1 112.8(8) . . ?
C10 N2 C6 120.9(12) . . ?
C10 N2 Ni1 120.1(10) . . ?
C6 N2 Ni1 119.0(8) . . ?
C11 N3 C15 122.6(11) . . ?
C11 N3 Ni1 117.4(10) . . ?
C15 N3 Ni1 118.9(9) . . ?
C16 N4 C18 119.5(12) . . ?
C16 N4 Ni1 111.7(9) . . ?
C18 N4 Ni1 128.8(8) . . ?
N1 C1 C2 121.0(14) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C3 C2 C1 118.3(14) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C4 C3 C2 120.8(15) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 118.5(15) . . ?
C3 C4 H4 120.7 . . ?
C5 C4 H4 120.7 . . ?
N1 C5 C4 121.7(12) . . ?
N1 C5 C6 115.3(11) . . ?
C4 C5 C6 122.8(13) . . ?
N2 C6 C7 119.1(12) . . ?
N2 C6 C5 112.6(12) . . ?
C7 C6 C5 128.1(13) . . ?
C6 C7 C8 118.6(15) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C7 C8 C9 121.0(15) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 116.8(13) . . ?
C10 C9 H9 121.6 . . ?
C8 C9 H9 121.6 . . ?
N2 C10 C9 123.4(13) . . ?
N2 C10 C11 111.2(12) . . ?
C9 C10 C11 125.5(13) . . ?
N3 C11 C12 118.5(14) . . ?
N3 C11 C10 113.1(11) . . ?
C12 C11 C10 128.4(14) . . ?
C13 C12 C11 118.4(15) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C14 C13 C12 122.8(14) . . ?
C14 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C13 C14 C15 117.5(15) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 H14 121.3 . . ?
C14 C15 N3 120.0(14) . . ?
C14 C15 C16 126.5(15) . . ?
N3 C15 C16 113.4(12) . . ?
N4 C16 C15 117.1(13) . . ?
N4 C16 C17 125.6(13) . . ?
C15 C16 C17 117.3(13) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N4 C18 C19 123.3(15) . . ?
N4 C18 C23 119.2(17) . . ?
C19 C18 C23 117.4(16) . . ?
C20 C19 C18 120.9(18) . . ?
C20 C19 C24 117.6(19) . . ?
C18 C19 C24 121.5(15) . . ?
C19 C20 C21 118(2) . . ?
C19 C20 H20 120.8 . . ?
C21 C20 H20 120.8 . . ?
C22 C21 C20 122(2) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C23 C22 C21 121(2) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C18 121(2) . . ?
C22 C23 C27 121(2) . . ?
C18 C23 C27 118.0(17) . . ?
C25 C24 C19 112.9(14) . . ?
C25 C24 C26 106.1(16) . . ?
C19 C24 C26 110.6(14) . . ?
C25 C24 H24 109.0 . . ?
C19 C24 H24 109.0 . . ?
C26 C24 H24 109.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 C28 113.0(17) . . ?
C23 C27 C29 112.9(17) . . ?
C28 C27 C29 109.2(17) . . ?
C23 C27 H27 107.1 . . ?
C28 C27 H27 107.1 . . ?
C29 C27 H27 107.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Cl1 C30 Cl3 109.8(9) . . ?
Cl1 C30 Cl2 108.3(12) . . ?
Cl3 C30 Cl2 114.0(10) . . ?
Cl1 C30 H30 108.2 . . ?
Cl3 C30 H30 108.2 . . ?
Cl2 C30 H30 108.2 . . ?
Cl5 C31 Cl6 112.0(13) . . ?
Cl5 C31 Cl4 110.9(9) . . ?
Cl6 C31 Cl4 109.9(9) . . ?
Cl5 C31 H31 108.0 . . ?
Cl6 C31 H31 108.0 . . ?
Cl4 C31 H31 108.0 . . ?
Cl7 C32 Cl9 113.6(13) . . ?
Cl7 C32 Cl8 109.9(10) . . ?
Cl9 C32 Cl8 108.3(11) . . ?
Cl7 C32 H32 108.3 . . ?
Cl9 C32 H32 108.3 . . ?
Cl8 C32 H32 108.3 . . ?
C33 C33 Cl10 73.3(7) 2 . ?
C33 C33 Cl10 70.0(6) 2 2 ?
Cl10 C33 Cl10 136.9(4) . 2 ?
C33 C33 Cl11 73.8 2 . ?
Cl10 C33 Cl11 95.9 . . ?
Cl10 C33 Cl11 94.82(13) 2 . ?
C33 Cl10 C33 36.7(5) . 2 ?
C33 Cl11 C33 32.5(4) 2 . ?
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 1.953(12) . ?
Ni1 N3 1.972(10) . ?
Ni1 N1 2.064(12) . ?
Ni1 N4 2.191(12) . ?
Ni1 Br2 2.514(2) . ?
Ni1 Br1 2.579(2) . ?
N1 C1 1.325(16) . ?
N1 C5 1.374(15) . ?
N2 C10 1.297(15) . ?
N2 C6 1.353(17) . ?
N3 C11 1.313(16) . ?
N3 C15 1.368(17) . ?
N4 C16 1.313(16) . ?
N4 C18 1.390(18) . ?
C1 C2 1.407(19) . ?
C1 H1 0.9500 . ?
C2 C3 1.38(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.357(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.474(17) . ?
C6 C7 1.369(18) . ?
C7 C8 1.373(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.375(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.349(17) . ?
C9 H9 0.9500 . ?
C10 C11 1.464(19) . ?
C11 C12 1.381(17) . ?
C12 C13 1.38(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.33(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.365(17) . ?
C14 H14 0.9500 . ?
C15 C16 1.462(19) . ?
C16 C17 1.504(19) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.42(2) . ?
C18 C23 1.45(2) . ?
C19 C20 1.37(2) . ?
C19 C24 1.53(2) . ?
C20 C21 1.42(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.36(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.34(2) . ?
C22 H22 0.9500 . ?
C23 C27 1.47(3) . ?
C24 C25 1.52(2) . ?
C24 C26 1.53(2) . ?
C24 H24 1.0000 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.51(2) . ?
C27 C29 1.54(2) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 Cl1 1.706(19) . ?
C30 Cl3 1.73(2) . ?
C30 Cl2 1.760(18) . ?
C30 H30 1.0000 . ?
C31 Cl5 1.72(2) . ?
C31 Cl6 1.728(16) . ?
C31 Cl4 1.751(18) . ?
C31 H31 1.0000 . ?
C32 Cl7 1.62(2) . ?
C32 Cl9 1.723(19) . ?
C32 Cl8 1.74(2) . ?
C32 H32 1.0000 . ?
C33 C33 1.004(12) 2 ?
C33 Cl10 1.5766 . ?
C33 Cl10 1.607(12) 2 ?
C33 Cl11 1.7950 . ?
Cl10 C33 1.607(12) 2 ?
Cl11 C33 1.795(3) 2 ?
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 C1 176.5(13) . . . . ?
N3 Ni1 N1 C1 167.2(12) . . . . ?
N4 Ni1 N1 C1 -8.3(14) . . . . ?
Br2 Ni1 N1 C1 -94.2(12) . . . . ?
Br1 Ni1 N1 C1 87.9(12) . . . . ?
N2 Ni1 N1 C5 -5.8(9) . . . . ?
N3 Ni1 N1 C5 -15.1(17) . . . . ?
N4 Ni1 N1 C5 169.4(8) . . . . ?
Br2 Ni1 N1 C5 83.6(8) . . . . ?
Br1 Ni1 N1 C5 -94.4(8) . . . . ?
N3 Ni1 N2 C10 0.2(10) . . . . ?
N1 Ni1 N2 C10 -176.1(11) . . . . ?
N4 Ni1 N2 C10 12.9(16) . . . . ?
Br2 Ni1 N2 C10 96.8(10) . . . . ?
Br1 Ni1 N2 C10 -86.5(10) . . . . ?
N3 Ni1 N2 C6 -179.1(10) . . . . ?
N1 Ni1 N2 C6 4.6(9) . . . . ?
N4 Ni1 N2 C6 -166.4(10) . . . . ?
Br2 Ni1 N2 C6 -82.5(9) . . . . ?
Br1 Ni1 N2 C6 94.2(9) . . . . ?
N2 Ni1 N3 C11 -5.9(9) . . . . ?
N1 Ni1 N3 C11 3.5(17) . . . . ?
N4 Ni1 N3 C11 179.8(10) . . . . ?
Br2 Ni1 N3 C11 -93.2(9) . . . . ?
Br1 Ni1 N3 C11 83.4(9) . . . . ?
N2 Ni1 N3 C15 -174.2(11) . . . . ?
N1 Ni1 N3 C15 -164.8(11) . . . . ?
N4 Ni1 N3 C15 11.4(10) . . . . ?
Br2 Ni1 N3 C15 98.4(10) . . . . ?
Br1 Ni1 N3 C15 -85.0(10) . . . . ?
N2 Ni1 N4 C16 -22.6(17) . . . . ?
N3 Ni1 N4 C16 -9.9(10) . . . . ?
N1 Ni1 N4 C16 168.3(10) . . . . ?
Br2 Ni1 N4 C16 -106.6(10) . . . . ?
Br1 Ni1 N4 C16 75.2(10) . . . . ?
N2 Ni1 N4 C18 155.0(13) . . . . ?
N3 Ni1 N4 C18 167.6(14) . . . . ?
N1 Ni1 N4 C18 -14.2(16) . . . . ?
Br2 Ni1 N4 C18 71.0(13) . . . . ?
Br1 Ni1 N4 C18 -107.2(13) . . . . ?
C5 N1 C1 C2 2(2) . . . . ?
Ni1 N1 C1 C2 179.2(11) . . . . ?
N1 C1 C2 C3 -4(2) . . . . ?
C1 C2 C3 C4 5(2) . . . . ?
C2 C3 C4 C5 -5(2) . . . . ?
C1 N1 C5 C4 -1(2) . . . . ?
Ni1 N1 C5 C4 -179.0(10) . . . . ?
C1 N1 C5 C6 -176.0(13) . . . . ?
Ni1 N1 C5 C6 6.1(14) . . . . ?
C3 C4 C5 N1 2(2) . . . . ?
C3 C4 C5 C6 177.0(13) . . . . ?
C10 N2 C6 C7 -6.3(19) . . . . ?
Ni1 N2 C6 C7 173.0(9) . . . . ?
C10 N2 C6 C5 178.1(11) . . . . ?
Ni1 N2 C6 C5 -2.6(14) . . . . ?
N1 C5 C6 N2 -2.6(16) . . . . ?
C4 C5 C6 N2 -177.4(12) . . . . ?
N1 C5 C6 C7 -177.7(13) . . . . ?
C4 C5 C6 C7 7(2) . . . . ?
N2 C6 C7 C8 3.6(19) . . . . ?
C5 C6 C7 C8 178.5(13) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
C7 C8 C9 C10 -2(2) . . . . ?
C6 N2 C10 C9 5(2) . . . . ?
Ni1 N2 C10 C9 -174.3(10) . . . . ?
C6 N2 C10 C11 -176.1(11) . . . . ?
Ni1 N2 C10 C11 4.7(15) . . . . ?
C8 C9 C10 N2 -1(2) . . . . ?
C8 C9 C10 C11 -179.8(13) . . . . ?
C15 N3 C11 C12 -3(2) . . . . ?
Ni1 N3 C11 C12 -170.6(10) . . . . ?
C15 N3 C11 C10 177.8(12) . . . . ?
Ni1 N3 C11 C10 9.9(15) . . . . ?
N2 C10 C11 N3 -9.2(17) . . . . ?
C9 C10 C11 N3 169.7(13) . . . . ?
N2 C10 C11 C12 171.4(13) . . . . ?
C9 C10 C11 C12 -10(2) . . . . ?
N3 C11 C12 C13 4(2) . . . . ?
C10 C11 C12 C13 -176.4(13) . . . . ?
C11 C12 C13 C14 -2(2) . . . . ?
C12 C13 C14 C15 -3(2) . . . . ?
C13 C14 C15 N3 4(2) . . . . ?
C13 C14 C15 C16 -178.9(14) . . . . ?
C11 N3 C15 C14 -2(2) . . . . ?
Ni1 N3 C15 C14 166.1(11) . . . . ?
C11 N3 C15 C16 -178.8(13) . . . . ?
Ni1 N3 C15 C16 -11.1(16) . . . . ?
C18 N4 C16 C15 -170.5(14) . . . . ?
Ni1 N4 C16 C15 7.3(17) . . . . ?
C18 N4 C16 C17 8(2) . . . . ?
Ni1 N4 C16 C17 -174.4(13) . . . . ?
C14 C15 C16 N4 -175.5(15) . . . . ?
N3 C15 C16 N4 2(2) . . . . ?
C14 C15 C16 C17 6(2) . . . . ?
N3 C15 C16 C17 -177.0(13) . . . . ?
C16 N4 C18 C19 73.9(19) . . . . ?
Ni1 N4 C18 C19 -103.5(16) . . . . ?
C16 N4 C18 C23 -111.1(17) . . . . ?
Ni1 N4 C18 C23 71.5(17) . . . . ?
N4 C18 C19 C20 172.5(15) . . . . ?
C23 C18 C19 C20 -3(2) . . . . ?
N4 C18 C19 C24 -7(2) . . . . ?
C23 C18 C19 C24 177.5(13) . . . . ?
C18 C19 C20 C21 1(3) . . . . ?
C24 C19 C20 C21 -179.2(17) . . . . ?
C19 C20 C21 C22 3(3) . . . . ?
C20 C21 C22 C23 -5(4) . . . . ?
C21 C22 C23 C18 3(3) . . . . ?
C21 C22 C23 C27 176.5(19) . . . . ?
N4 C18 C23 C22 -174.6(15) . . . . ?
C19 C18 C23 C22 1(2) . . . . ?
N4 C18 C23 C27 12(2) . . . . ?
C19 C18 C23 C27 -173.0(14) . . . . ?
C20 C19 C24 C25 -55(2) . . . . ?
C18 C19 C24 C25 125.2(16) . . . . ?
C20 C19 C24 C26 64(2) . . . . ?
C18 C19 C24 C26 -116.1(17) . . . . ?
C22 C23 C27 C28 -91(2) . . . . ?
C18 C23 C27 C28 82.8(19) . . . . ?
C22 C23 C27 C29 34(2) . . . . ?
C18 C23 C27 C29 -152.7(15) . . . . ?
Cl10 C33 Cl10 C33 32.5(3) 2 . . 2 ?
Cl11 C33 Cl10 C33 -71.06(16) . . . 2 ?
Cl10 C33 Cl11 C33 70.7(8) . . . 2 ?
Cl10 C33 Cl11 C33 -67.5(7) 2 . . 2 ?
