#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:01:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178734 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/45/4084549.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_4084549
loop_
_publ_author_name
'Hameury, Sophie'
'de Frémont, Pierre'
'Breuil, Pierre-Alain R.'
'Olivier-Bourbigou, Hélène'
'Braunstein, Pierre'
_publ_section_title
;
 Bis(ether-functionalized NHC) Nickel(II)
 Complexes,TranstoCisIsomerization Triggered by Water Coordination, and
 Catalytic Ethylene Oligomerization
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2183
_journal_paper_doi               10.1021/om5008506
_journal_volume                  34
_journal_year                    2015
_chemical_formula_moiety         'C30 H40 Br2 N4 Ni O2'
_chemical_formula_sum            'C30 H40 Br2 N4 Ni O2'
_chemical_formula_weight         707.19
_chemical_name_common            '[NiBr2{ImMes(EtOMe)}2]'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.231(2)
_cell_angle_beta                 106.102(2)
_cell_angle_gamma                117.956(2)
_cell_formula_units_Z            2
_cell_length_a                   10.9063(4)
_cell_length_b                   11.2498(3)
_cell_length_c                   15.6800(5)
_cell_measurement_reflns_used    13213
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     1592.81(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'Sir 97'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0875
_diffrn_reflns_av_unetI/netI     0.0830
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29317
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.39
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.150
_exptl_absorpt_correction_T_max  0.6102
_exptl_absorpt_correction_T_min  0.5177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             724
_exptl_crystal_recrystallization_method 'THF - Pentane'
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.215
_refine_diff_density_min         -1.133
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     363
_refine_ls_number_reflns         6240
_refine_ls_number_restraints     328
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1038
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0657P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1335
_reflns_number_gt                3872
_reflns_number_total             6240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5008506_si_002.cif
_cod_data_source_block           compound_9
_cod_depositor_comments
'Adding full bibliography for 4084545--4084559.cif.'
_cod_original_cell_volume        1592.81(9)
_cod_database_code               4084549
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Ni1 Ni 0.0000 0.0000 0.0000 0.0287(2) Uani 1 2 d SU
Ni2 Ni 0.0000 0.5000 0.5000 0.0252(2) Uani 1 2 d SU
Br1 Br -0.23456(6) -0.14887(6) -0.10090(4) 0.0705(2) Uani 1 1 d U
Br2 Br 0.01511(5) 0.63250(5) 0.39122(3) 0.03603(17) Uani 1 1 d U
C1 C 0.0086(5) 0.1429(5) -0.0631(3) 0.0330(10) Uani 1 1 d U
C2 C -0.0070(6) 0.3209(5) -0.1134(4) 0.0510(14) Uani 1 1 d U
H2 H -0.0289 0.3912 -0.1199 0.061 Uiso 1 1 calc R
C3 C 0.0595(6) 0.2845(5) -0.1598(4) 0.0504(13) Uani 1 1 d U
H3 H 0.0939 0.3249 -0.2047 0.060 Uiso 1 1 calc R
C4 C 0.1333(6) 0.1036(5) -0.1622(4) 0.0480(13) Uani 1 1 d U
H4A H 0.0999 0.0870 -0.2281 0.058 Uiso 1 1 calc R
H4B H 0.0983 0.0147 -0.1455 0.058 Uiso 1 1 calc R
C5 C 0.2985(6) 0.1821(6) -0.1259(4) 0.0587(15) Uani 1 1 d U
H5A H 0.3338 0.2014 -0.0599 0.070 Uiso 1 1 calc R
H5B H 0.3363 0.1280 -0.1473 0.070 Uiso 1 1 calc R
C6 C 0.5033(7) 0.3928(7) -0.1165(6) 0.108(3) Uani 1 1 d U
H6A H 0.5329 0.3943 -0.0526 0.161 Uiso 1 1 calc R
H6B H 0.5314 0.4848 -0.1249 0.161 Uiso 1 1 calc R
H6C H 0.5508 0.3575 -0.1446 0.161 Uiso 1 1 calc R
C7 C -0.1148(5) 0.2442(5) 0.0071(3) 0.0346(10) Uani 1 1 d U
C8 C -0.2684(6) 0.1796(5) -0.0259(4) 0.0427(12) Uani 1 1 d U
C9 C -0.3359(6) 0.1965(5) 0.0325(4) 0.0474(13) Uani 1 1 d U
H9 H -0.4387 0.1510 0.0125 0.057 Uiso 1 1 calc R
C10 C -0.2574(6) 0.2782(5) 0.1197(4) 0.0410(11) Uani 1 1 d U
C11 C -0.1064(6) 0.3398(5) 0.1488(4) 0.0423(12) Uani 1 1 d U
H11 H -0.0521 0.3931 0.2077 0.051 Uiso 1 1 calc R
C12 C -0.0309(6) 0.3260(5) 0.0940(4) 0.0410(11) Uani 1 1 d U
C13 C 0.1358(6) 0.4089(6) 0.1257(5) 0.0730(19) Uani 1 1 d U
H13A H 0.1739 0.3478 0.1229 0.110 Uiso 1 1 calc R
H13B H 0.1735 0.4593 0.1873 0.110 Uiso 1 1 calc R
H13C H 0.1661 0.4723 0.0872 0.110 Uiso 1 1 calc R
C14 C -0.3576(6) 0.0996(7) -0.1223(4) 0.0674(17) Uani 1 1 d U
H14A H -0.3305 0.1598 -0.1631 0.101 Uiso 1 1 calc R
H14B H -0.4609 0.0616 -0.1318 0.101 Uiso 1 1 calc R
H14C H -0.3385 0.0262 -0.1336 0.101 Uiso 1 1 calc R
C15 C -0.3358(6) 0.3016(6) 0.1771(4) 0.0607(16) Uani 1 1 d U
H15A H -0.2645 0.3673 0.2327 0.091 Uiso 1 1 calc R
H15B H -0.3973 0.2161 0.1909 0.091 Uiso 1 1 calc R
H15C H -0.3958 0.3366 0.1448 0.091 Uiso 1 1 calc R
C16 C -0.0894(5) 0.5822(4) 0.5514(3) 0.0275(10) Uani 1 1 d U
C17 C -0.2495(6) 0.6285(5) 0.5910(4) 0.0427(12) Uani 1 1 d U
H17 H -0.3374 0.6184 0.5947 0.051 Uiso 1 1 calc R
C18 C -0.1155(5) 0.7376(5) 0.6320(3) 0.0402(12) Uani 1 1 d U
H18 H -0.0915 0.8176 0.6699 0.048 Uiso 1 1 calc R
C19 C 0.1416(5) 0.8011(5) 0.6407(3) 0.0365(11) Uani 1 1 d U
H19A H 0.1879 0.7509 0.6262 0.044 Uiso 1 1 calc R
H19B H 0.1763 0.8301 0.7064 0.044 Uiso 1 1 calc R
C20 C 0.1889(6) 0.9266(5) 0.6005(4) 0.0410(12) Uani 1 1 d U
H20A H 0.2958 0.9792 0.6192 0.049 Uiso 1 1 calc R
H20B H 0.1488 0.8992 0.5346 0.049 Uiso 1 1 calc R
C21 C 0.1809(7) 1.1303(5) 0.5976(4) 0.0651(18) Uani 1 1 d U
H21A H 0.2869 1.1850 0.6197 0.098 Uiso 1 1 calc R
H21B H 0.1411 1.1817 0.6182 0.098 Uiso 1 1 calc R
H21C H 0.1449 1.1073 0.5323 0.098 Uiso 1 1 calc R
C22 C -0.3564(5) 0.3954(4) 0.4908(3) 0.0308(10) Uani 1 1 d U
C23 C -0.4244(5) 0.3721(4) 0.3979(3) 0.0311(10) Uani 1 1 d U
C24 C -0.5400(5) 0.2397(4) 0.3513(3) 0.0345(11) Uani 1 1 d U
H24 H -0.5843 0.2220 0.2886 0.041 Uiso 1 1 calc R
C25 C -0.5900(5) 0.1340(5) 0.3969(4) 0.0405(12) Uani 1 1 d U
C26 C -0.5239(5) 0.1617(5) 0.4898(4) 0.0399(11) Uani 1 1 d U
H26 H -0.5577 0.0909 0.5203 0.048 Uiso 1 1 calc R
C27 C -0.4082(5) 0.2918(5) 0.5398(3) 0.0329(10) Uani 1 1 d U
C28 C -0.3832(5) 0.4898(5) 0.3483(3) 0.0413(13) Uani 1 1 d U
H28A H -0.3883 0.5630 0.3787 0.062 Uiso 1 1 calc R
H28B H -0.4508 0.4573 0.2868 0.062 Uiso 1 1 calc R
H28C H -0.2845 0.5234 0.3483 0.062 Uiso 1 1 calc R
C29 C -0.3466(5) 0.3206(5) 0.6425(3) 0.0447(13) Uani 1 1 d U
H29A H -0.3729 0.3812 0.6680 0.067 Uiso 1 1 calc R
H29B H -0.2409 0.3633 0.6624 0.067 Uiso 1 1 calc R
H29C H -0.3870 0.2355 0.6624 0.067 Uiso 1 1 calc R
C30 C -0.7202(6) -0.0062(5) 0.3453(4) 0.0595(16) Uani 1 1 d U
H30A H -0.6975 -0.0762 0.3622 0.089 Uiso 1 1 calc R
H30B H -0.7407 -0.0117 0.2811 0.089 Uiso 1 1 calc R
H30C H -0.8052 -0.0200 0.3598 0.089 Uiso 1 1 calc R
N1 N 0.0678(4) 0.1753(4) -0.1285(3) 0.0372(9) Uani 1 1 d U
N2 N -0.0380(4) 0.2343(4) -0.0531(3) 0.0373(9) Uani 1 1 d U
N3 N -0.0190(4) 0.7085(4) 0.6074(3) 0.0304(9) Uani 1 1 d U
N4 N -0.2352(4) 0.5319(4) 0.5412(3) 0.0314(9) Uani 1 1 d U
O1 O 0.3486(4) 0.3075(4) -0.1565(3) 0.0719(12) Uani 1 1 d U
O2 O 0.1367(4) 1.0081(3) 0.6308(2) 0.0463(9) Uani 1 1 d U
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
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'
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
C1 Ni1 C1 180.0(3) . 2
C1 Ni1 Br1 89.69(14) . .
C1 Ni1 Br1 90.31(14) 2 .
C1 Ni1 Br1 90.31(14) . 2
C1 Ni1 Br1 89.69(14) 2 2
Br1 Ni1 Br1 180.00(5) . 2
C16 Ni2 C16 180.0(2) 2_566 .
C16 Ni2 Br2 89.71(12) 2_566 .
C16 Ni2 Br2 90.29(12) . .
C16 Ni2 Br2 90.29(12) 2_566 2_566
C16 Ni2 Br2 89.71(12) . 2_566
Br2 Ni2 Br2 180.0 . 2_566
N1 C1 N2 104.4(4) . .
N1 C1 Ni1 125.2(3) . .
N2 C1 Ni1 130.3(3) . .
C3 C2 N2 107.2(4) . .
C3 C2 H2 126.4 . .
N2 C2 H2 126.4 . .
C2 C3 N1 106.6(4) . .
C2 C3 H3 126.7 . .
N1 C3 H3 126.7 . .
N1 C4 C5 113.2(4) . .
N1 C4 H4A 108.9 . .
C5 C4 H4A 108.9 . .
N1 C4 H4B 108.9 . .
C5 C4 H4B 108.9 . .
H4A C4 H4B 107.7 . .
O1 C5 C4 108.4(4) . .
O1 C5 H5A 110.0 . .
C4 C5 H5A 110.0 . .
O1 C5 H5B 110.0 . .
C4 C5 H5B 110.0 . .
H5A C5 H5B 108.4 . .
O1 C6 H6A 109.5 . .
O1 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
O1 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C12 C7 C8 122.1(5) . .
C12 C7 N2 118.3(4) . .
C8 C7 N2 119.5(4) . .
C9 C8 C7 117.3(5) . .
C9 C8 C14 120.9(5) . .
C7 C8 C14 121.7(5) . .
C8 C9 C10 122.9(5) . .
C8 C9 H9 118.6 . .
C10 C9 H9 118.6 . .
C11 C10 C9 117.4(5) . .
C11 C10 C15 122.1(5) . .
C9 C10 C15 120.5(5) . .
C10 C11 C12 122.9(5) . .
C10 C11 H11 118.6 . .
C12 C11 H11 118.6 . .
C7 C12 C11 117.3(5) . .
C7 C12 C13 121.9(5) . .
C11 C12 C13 120.5(5) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C8 C14 H14A 109.5 . .
C8 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C8 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C10 C15 H15A 109.5 . .
C10 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C10 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N3 C16 N4 103.7(4) . .
N3 C16 Ni2 126.6(3) . .
N4 C16 Ni2 129.7(3) . .
C18 C17 N4 107.9(4) . .
C18 C17 H17 126.0 . .
N4 C17 H17 126.0 . .
C17 C18 N3 106.4(4) . .
C17 C18 H18 126.8 . .
N3 C18 H18 126.8 . .
N3 C19 C20 113.0(4) . .
N3 C19 H19A 109.0 . .
C20 C19 H19A 109.0 . .
N3 C19 H19B 109.0 . .
C20 C19 H19B 109.0 . .
H19A C19 H19B 107.8 . .
O2 C20 C19 108.9(4) . .
O2 C20 H20A 109.9 . .
C19 C20 H20A 109.9 . .
O2 C20 H20B 109.9 . .
C19 C20 H20B 109.9 . .
H20A C20 H20B 108.3 . .
O2 C21 H21A 109.5 . .
O2 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
O2 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C23 C22 C27 121.6(4) . .
C23 C22 N4 120.0(4) . .
C27 C22 N4 118.2(4) . .
C22 C23 C24 118.6(4) . .
C22 C23 C28 121.1(4) . .
C24 C23 C28 120.1(4) . .
C25 C24 C23 121.2(5) . .
C25 C24 H24 119.4 . .
C23 C24 H24 119.4 . .
C26 C25 C24 118.8(5) . .
C26 C25 C30 121.1(5) . .
C24 C25 C30 120.0(5) . .
C25 C26 C27 122.5(4) . .
C25 C26 H26 118.8 . .
C27 C26 H26 118.8 . .
C26 C27 C22 117.1(4) . .
C26 C27 C29 120.7(4) . .
C22 C27 C29 122.1(4) . .
C23 C28 H28A 109.5 . .
C23 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C23 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 . .
C25 C30 H30A 109.5 . .
C25 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C25 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C1 N1 C3 111.6(4) . .
C1 N1 C4 123.9(4) . .
C3 N1 C4 124.5(4) . .
C1 N2 C2 110.1(4) . .
C1 N2 C7 128.5(4) . .
C2 N2 C7 121.4(4) . .
C16 N3 C18 112.2(4) . .
C16 N3 C19 123.9(4) . .
C18 N3 C19 123.9(4) . .
C16 N4 C17 109.8(4) . .
C16 N4 C22 125.5(4) . .
C17 N4 C22 124.6(4) . .
C6 O1 C5 111.0(4) . .
C20 O2 C21 111.9(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 C1 1.914(4) .
Ni1 C1 1.914(4) 2
Ni1 Br1 2.3004(6) .
Ni1 Br1 2.3004(6) 2
Ni2 C16 1.911(4) 2_566
Ni2 C16 1.911(4) .
Ni2 Br2 2.3174(4) .
Ni2 Br2 2.3174(4) 2_566
C1 N1 1.338(6) .
C1 N2 1.362(5) .
C2 C3 1.328(7) .
C2 N2 1.388(6) .
C2 H2 0.9300 .
C3 N1 1.381(6) .
C3 H3 0.9300 .
C4 N1 1.463(6) .
C4 C5 1.494(7) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 O1 1.421(6) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C6 O1 1.410(7) .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C7 C12 1.386(7) .
C7 C8 1.392(7) .
C7 N2 1.456(6) .
C8 C9 1.380(7) .
C8 C14 1.500(7) .
C9 C10 1.384(7) .
C9 H9 0.9300 .
C10 C11 1.370(7) .
C10 C15 1.491(7) .
C11 C12 1.392(7) .
C11 H11 0.9300 .
C12 C13 1.510(7) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 N3 1.357(5) .
C16 N4 1.370(5) .
C17 C18 1.328(6) .
C17 N4 1.395(6) .
C17 H17 0.9300 .
C18 N3 1.377(5) .
C18 H18 0.9300 .
C19 N3 1.465(6) .
C19 C20 1.502(6) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 O2 1.408(5) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 O2 1.411(5) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 C23 1.383(6) .
C22 C27 1.412(6) .
C22 N4 1.453(6) .
C23 C24 1.396(6) .
C23 C28 1.520(6) .
C24 C25 1.388(6) .
C24 H24 0.9300 .
C25 C26 1.376(7) .
C25 C30 1.509(7) .
C26 C27 1.393(7) .
C26 H26 0.9300 .
C27 C29 1.512(7) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
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
C1 Ni1 C1 N1 72(63) 2
Br1 Ni1 C1 N1 -94.9(4) .
Br1 Ni1 C1 N1 85.1(4) 2
C1 Ni1 C1 N2 -106(63) 2
Br1 Ni1 C1 N2 86.5(4) .
Br1 Ni1 C1 N2 -93.5(4) 2
N2 C2 C3 N1 0.6(6) .
N1 C4 C5 O1 -63.0(6) .
C12 C7 C8 C9 -1.8(7) .
N2 C7 C8 C9 -177.5(4) .
C12 C7 C8 C14 175.6(5) .
N2 C7 C8 C14 -0.1(7) .
C7 C8 C9 C10 2.6(7) .
C14 C8 C9 C10 -174.8(5) .
C8 C9 C10 C11 -2.5(7) .
C8 C9 C10 C15 175.0(5) .
C9 C10 C11 C12 1.6(7) .
C15 C10 C11 C12 -175.9(5) .
C8 C7 C12 C11 1.1(7) .
N2 C7 C12 C11 176.8(4) .
C8 C7 C12 C13 -172.8(4) .
N2 C7 C12 C13 2.9(7) .
C10 C11 C12 C7 -0.9(7) .
C10 C11 C12 C13 173.0(5) .
C16 Ni2 C16 N3 70(100) 2_566
Br2 Ni2 C16 N3 -78.7(4) .
Br2 Ni2 C16 N3 101.3(4) 2_566
C16 Ni2 C16 N4 -110(100) 2_566
Br2 Ni2 C16 N4 100.7(4) .
Br2 Ni2 C16 N4 -79.3(4) 2_566
N4 C17 C18 N3 0.2(5) .
N3 C19 C20 O2 65.9(5) .
C27 C22 C23 C24 -4.7(6) .
N4 C22 C23 C24 179.6(4) .
C27 C22 C23 C28 170.4(4) .
N4 C22 C23 C28 -5.2(6) .
C22 C23 C24 C25 2.2(6) .
C28 C23 C24 C25 -173.0(4) .
C23 C24 C25 C26 0.3(7) .
C23 C24 C25 C30 177.0(5) .
C24 C25 C26 C27 -0.2(7) .
C30 C25 C26 C27 -176.9(5) .
C25 C26 C27 C22 -2.2(7) .
C25 C26 C27 C29 175.3(4) .
C23 C22 C27 C26 4.7(6) .
N4 C22 C27 C26 -179.6(4) .
C23 C22 C27 C29 -172.7(4) .
N4 C22 C27 C29 3.0(6) .
N2 C1 N1 C3 0.0(5) .
Ni1 C1 N1 C3 -179.0(3) .
N2 C1 N1 C4 179.8(4) .
Ni1 C1 N1 C4 0.9(7) .
C2 C3 N1 C1 -0.4(6) .
C2 C3 N1 C4 179.8(5) .
C5 C4 N1 C1 -102.7(5) .
C5 C4 N1 C3 77.2(6) .
N1 C1 N2 C2 0.4(5) .
Ni1 C1 N2 C2 179.2(4) .
N1 C1 N2 C7 178.0(4) .
Ni1 C1 N2 C7 -3.1(7) .
C3 C2 N2 C1 -0.6(6) .
C3 C2 N2 C7 -178.5(5) .
C12 C7 N2 C1 89.2(6) .
C8 C7 N2 C1 -95.0(6) .
C12 C7 N2 C2 -93.4(5) .
C8 C7 N2 C2 82.4(6) .
N4 C16 N3 C18 0.0(5) .
Ni2 C16 N3 C18 179.6(3) .
N4 C16 N3 C19 177.9(4) .
Ni2 C16 N3 C19 -2.5(6) .
C17 C18 N3 C16 -0.2(5) .
C17 C18 N3 C19 -178.0(4) .
C20 C19 N3 C16 110.3(5) .
C20 C19 N3 C18 -72.0(6) .
N3 C16 N4 C17 0.1(5) .
Ni2 C16 N4 C17 -179.4(3) .
N3 C16 N4 C22 -176.5(4) .
Ni2 C16 N4 C22 3.9(6) .
C18 C17 N4 C16 -0.2(5) .
C18 C17 N4 C22 176.5(4) .
C23 C22 N4 C16 -85.4(5) .
C27 C22 N4 C16 98.8(5) .
C23 C22 N4 C17 98.4(5) .
C27 C22 N4 C17 -77.4(5) .
C4 C5 O1 C6 173.7(6) .
C19 C20 O2 C21 178.3(4) .
