#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:52:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179516 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/13/4341376.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_4341376
loop_
_publ_author_name
'Zhou, You-Yun'
'Hartline, Douglas R.'
'Steiman, Talia J.'
'Fanwick, Phillip E.'
'Uyeda, Christopher'
_publ_section_title
;
 Dinuclear nickel complexes in five States of oxidation using a
 redox-active ligand.
;
_journal_issue                   21
_journal_name_full               'Inorganic chemistry'
_journal_page_first              11770
_journal_page_last               11777
_journal_paper_doi               10.1021/ic5020785
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C36 H44 Br2 N4 Ni2,C6 H5 Br1'
_chemical_formula_sum            'C42 H49 Br3 N4 Ni2'
_chemical_formula_weight         967.00
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 106.7990(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9784(4)
_cell_length_b                   8.8225(2)
_cell_length_c                   27.3973(8)
_cell_measurement_reflns_used    23806
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.483
_cell_measurement_theta_min      1.553
_cell_volume                     4160.16(18)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'Nonius Collect (Nonius, 1998)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_publication_material  'local programs'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'DIRDIF/PATTY (Burskens, et. al,. 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_av_unetI/netI     0.0848
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            23806
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.553
_diffrn_source                   'fine focus tube'
_exptl_absorpt_coefficient_mu    3.820
_exptl_absorpt_correction_T_max  0.400
_exptl_absorpt_correction_T_min  0.035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       plate
_exptl_crystal_F_000             1960
_exptl_crystal_size_max          0.720
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.982
_refine_diff_density_min         -1.067
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         9457
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.1064
_refine_ls_R_factor_gt           0.0523
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0708P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1362
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5505
_reflns_number_total             9457
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5020785_si_002.cif
_cod_data_source_block           C005
_cod_depositor_comments
'Adding full bibliography for 4341373--4341379.cif.'
_cod_original_cell_volume        4160.15(18)
_cod_database_code               4341376
#BEGIN Tags that were not found in dictionaries:
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.170
_shelx_estimated_absorpt_t_max   0.461
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Br1 Br 0.19589(3) 0.25061(5) 0.79650(2) 0.04293(15) Uani 1 1 d . . .
Br2 Br 0.17851(2) 0.14447(5) 0.28516(2) 0.03482(14) Uani 1 1 d . . .
Br3 Br 0.26480(6) 0.61685(9) 0.43703(3) 0.1044(3) Uani 1 1 d . . .
Ni1 Ni 0.31277(3) 0.36667(6) 0.78598(2) 0.03078(16) Uani 1 1 d . . .
Ni2 Ni 0.19606(3) 0.02621(6) 0.20814(2) 0.03154(16) Uani 1 1 d . . .
N11 N 0.11572(19) -0.0176(4) 0.14628(14) 0.0303(9) Uani 1 1 d . . .
N21 N 0.40641(19) 0.4104(4) 0.83857(14) 0.0288(9) Uani 1 1 d . . .
N111 N 0.20171(19) -0.1915(4) 0.21217(14) 0.0291(9) Uani 1 1 d . . .
N211 N 0.30758(19) 0.5845(4) 0.78236(14) 0.0274(8) Uani 1 1 d . . .
C17 C 0.1026(2) -0.1619(5) 0.13605(18) 0.0329(11) Uani 1 1 d . . .
C27 C 0.4239(2) 0.5527(5) 0.84735(18) 0.0307(10) Uani 1 1 d . . .
C111 C 0.1511(2) -0.2655(5) 0.17301(17) 0.0282(10) Uani 1 1 d . . .
C112 C 0.1491(2) -0.4238(5) 0.17023(18) 0.0322(11) Uani 1 1 d . . .
H112 H 0.1136 -0.4728 0.1422 0.039 Uiso 1 1 calc R U .
C113 C 0.1984(2) -0.5084(5) 0.20803(17) 0.0304(10) Uani 1 1 d . . .
H113 H 0.1978 -0.6159 0.2060 0.036 Uiso 1 1 calc R U .
C114 C 0.2500 -0.4341(6) 0.2500 0.0283(14) Uani 1 2 d S T P
C118 C 0.2500 -0.2756(6) 0.2500 0.0257(14) Uani 1 2 d S T P
C121 C 0.0755(2) 0.1000(5) 0.11296(17) 0.0287(10) Uani 1 1 d . . .
C122 C 0.0160(2) 0.1797(5) 0.12544(18) 0.0331(11) Uani 1 1 d . . .
C123 C -0.0186(3) 0.2994(5) 0.09406(19) 0.0365(12) Uani 1 1 d . . .
H123 H -0.0598 0.3536 0.1013 0.044 Uiso 1 1 calc R U .
C124 C 0.0055(2) 0.3412(5) 0.05290(19) 0.0343(11) Uani 1 1 d . . .
H124 H -0.0183 0.4245 0.0323 0.041 Uiso 1 1 calc R U .
C125 C 0.0640(3) 0.2618(5) 0.04174(19) 0.0361(11) Uani 1 1 d . . .
H125 H 0.0797 0.2915 0.0129 0.043 Uiso 1 1 calc R U .
C126 C 0.1013(2) 0.1399(5) 0.07076(18) 0.0331(11) Uani 1 1 d . . .
C131 C -0.0924(3) 0.0522(7) 0.1502(2) 0.0640(17) Uani 1 1 d . . .
H13A H -0.1278 0.1130 0.1234 0.096 Uiso 1 1 calc R U .
H13B H -0.1151 0.0375 0.1783 0.096 Uiso 1 1 calc R U .
H13C H -0.0843 -0.0467 0.1362 0.096 Uiso 1 1 calc R U .
C132 C -0.0136(3) 0.1351(5) 0.1700(2) 0.0416(12) Uani 1 1 d . . .
H132 H 0.0245 0.0623 0.1917 0.050 Uiso 1 1 calc R U .
C133 C -0.0204(3) 0.2721(6) 0.2037(2) 0.0581(15) Uani 1 1 d . . .
H13D H 0.0299 0.3234 0.2155 0.087 Uiso 1 1 calc R U .
H13E H -0.0361 0.2365 0.2332 0.087 Uiso 1 1 calc R U .
H13F H -0.0594 0.3430 0.1838 0.087 Uiso 1 1 calc R U .
C161 C 0.2388(3) 0.1526(7) 0.0666(2) 0.0625(16) Uani 1 1 d . . .
H16A H 0.2268 0.2472 0.0472 0.094 Uiso 1 1 calc R U .
H16B H 0.2785 0.0965 0.0559 0.094 Uiso 1 1 calc R U .
H16C H 0.2582 0.1757 0.1031 0.094 Uiso 1 1 calc R U .
C162 C 0.1652(3) 0.0562(6) 0.0566(2) 0.0440(13) Uani 1 1 d . . .
H162 H 0.1782 -0.0356 0.0789 0.053 Uiso 1 1 calc R U .
C163 C 0.1392(3) 0.0018(6) 0.0013(2) 0.0564(15) Uani 1 1 d . . .
H16D H 0.0915 -0.0581 -0.0046 0.085 Uiso 1 1 calc R U .
H16E H 0.1801 -0.0609 -0.0055 0.085 Uiso 1 1 calc R U .
H16F H 0.1293 0.0896 -0.0216 0.085 Uiso 1 1 calc R U .
C171 C 0.0414(3) -0.2220(5) 0.08926(19) 0.0425(13) Uani 1 1 d . . .
H17A H 0.0111 -0.1371 0.0704 0.064 Uiso 1 1 calc R U .
H17B H 0.0067 -0.2918 0.1000 0.064 Uiso 1 1 calc R U .
H17C H 0.0669 -0.2758 0.0672 0.064 Uiso 1 1 calc R U .
C211 C 0.3672(2) 0.6567(5) 0.81519(18) 0.0308(11) Uani 1 1 d . . .
C212 C 0.3718(3) 0.8169(5) 0.81687(19) 0.0423(13) Uani 1 1 d . . .
H212 H 0.4145 0.8661 0.8402 0.051 Uiso 1 1 calc R U .
C213 C 0.3139(3) 0.9001(5) 0.7845(2) 0.0440(13) Uani 1 1 d . . .
H213 H 0.3165 1.0077 0.7852 0.053 Uiso 1 1 calc R U .
C214 C 0.2500 0.8264(7) 0.7500 0.0387(17) Uani 1 2 d S T P
C218 C 0.2500 0.6675(6) 0.7500 0.0302(15) Uani 1 2 d S T P
C221 C 0.4579(2) 0.2911(5) 0.86336(18) 0.0306(11) Uani 1 1 d . . .
C222 C 0.5171(3) 0.2455(5) 0.84261(19) 0.0371(11) Uani 1 1 d . . .
C223 C 0.5637(3) 0.1215(5) 0.8651(2) 0.0449(13) Uani 1 1 d . . .
H223 H 0.6048 0.0896 0.8522 0.054 Uiso 1 1 calc R U .
C224 C 0.5503(3) 0.0465(5) 0.9056(2) 0.0462(14) Uani 1 1 d . . .
H224 H 0.5825 -0.0362 0.9208 0.055 Uiso 1 1 calc R U .
C225 C 0.4907(3) 0.0901(5) 0.9241(2) 0.0407(12) Uani 1 1 d . . .
H225 H 0.4821 0.0359 0.9519 0.049 Uiso 1 1 calc R U .
C226 C 0.4421(2) 0.2113(5) 0.90355(18) 0.0315(11) Uani 1 1 d . . .
C231 C 0.5255(3) 0.2156(7) 0.7527(2) 0.0666(17) Uani 1 1 d . . .
H23A H 0.5679 0.1419 0.7627 0.100 Uiso 1 1 calc R U .
H23B H 0.5295 0.2722 0.7228 0.100 Uiso 1 1 calc R U .
H23C H 0.4756 0.1621 0.7443 0.100 Uiso 1 1 calc R U .
C233 C 0.6093(3) 0.4074(7) 0.8117(2) 0.0665(17) Uani 1 1 d . . .
H23D H 0.6127 0.4747 0.8408 0.100 Uiso 1 1 calc R U .
H23E H 0.6143 0.4672 0.7827 0.100 Uiso 1 1 calc R U .
H23F H 0.6512 0.3323 0.8211 0.100 Uiso 1 1 calc R U .
C261 C 0.3251(3) 0.1228(6) 0.9301(2) 0.0534(15) Uani 1 1 d . . .
H26A H 0.3068 0.0707 0.8972 0.080 Uiso 1 1 calc R U .
H26B H 0.2804 0.1599 0.9403 0.080 Uiso 1 1 calc R U .
H26C H 0.3551 0.0521 0.9559 0.080 Uiso 1 1 calc R U .
C262 C 0.3770(3) 0.2577(5) 0.92525(19) 0.0384(12) Uani 1 1 d . . .
H262 H 0.3437 0.3331 0.9014 0.046 Uiso 1 1 calc R U .
C263 C 0.4088(3) 0.3339(7) 0.9772(2) 0.0599(16) Uani 1 1 d . . .
H26D H 0.4416 0.2621 1.0013 0.090 Uiso 1 1 calc R U .
H26E H 0.3655 0.3660 0.9898 0.090 Uiso 1 1 calc R U .
H26F H 0.4397 0.4226 0.9738 0.090 Uiso 1 1 calc R U .
C271 C 0.4962(3) 0.6123(5) 0.8853(2) 0.0444(13) Uani 1 1 d . . .
H27A H 0.5275 0.5271 0.9030 0.067 Uiso 1 1 calc R U .
H27B H 0.4817 0.6771 0.9101 0.067 Uiso 1 1 calc R U .
H27C H 0.5264 0.6714 0.8674 0.067 Uiso 1 1 calc R U .
C311 C 0.2583(4) 0.6054(7) 0.5054(3) 0.0697(19) Uani 1 1 d . . .
C312 C 0.2088(5) 0.7059(7) 0.5196(4) 0.113(3) Uani 1 1 d . . .
H312 H 0.1768 0.7758 0.4965 0.136 Uiso 1 1 calc R U .
C313 C 0.2098(5) 0.6963(9) 0.5702(4) 0.104(3) Uani 1 1 d . . .
H313 H 0.1796 0.7655 0.5831 0.125 Uiso 1 1 calc R U .
C314 C 0.2541(5) 0.5876(10) 0.6027(3) 0.098(3) Uani 1 1 d . . .
H314 H 0.2523 0.5832 0.6370 0.118 Uiso 1 1 calc R U .
C315 C 0.2993(4) 0.4884(8) 0.5871(3) 0.080(2) Uani 1 1 d . . .
H315 H 0.3290 0.4141 0.6095 0.096 Uiso 1 1 calc R U .
C316 C 0.3007(4) 0.4996(7) 0.5369(3) 0.0640(17) Uani 1 1 d . . .
H316 H 0.3320 0.4317 0.5245 0.077 Uiso 1 1 calc R U .
C323 C 0.5307(3) 0.3263(6) 0.7970(2) 0.0476(14) Uani 1 1 d . . .
H323 H 0.4892 0.4045 0.7851 0.057 Uiso 1 1 calc R U .
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
Ni1 Br1 Ni1 62.60(3) . 2_556
Ni2 Br2 Ni2 62.48(3) 2 .
N21 Ni1 N211 81.73(14) . .
N21 Ni1 Br1 126.82(11) . .
N211 Ni1 Br1 113.35(10) . .
N21 Ni1 Br1 126.02(11) . 2_556
N211 Ni1 Br1 112.41(11) . 2_556
Br1 Ni1 Br1 96.14(3) . 2_556
N21 Ni1 Ni1 168.32(10) . 2_556
N211 Ni1 Ni1 86.61(10) . 2_556
Br1 Ni1 Ni1 59.01(2) . 2_556
Br1 Ni1 Ni1 58.39(2) 2_556 2_556
N11 Ni2 N111 82.17(15) . .
N11 Ni2 Br2 126.46(11) . 2
N111 Ni2 Br2 112.93(10) . 2
N11 Ni2 Br2 126.37(11) . .
N111 Ni2 Br2 113.11(12) . .
Br2 Ni2 Br2 95.69(3) 2 .
N11 Ni2 Ni2 168.40(10) . 2
N111 Ni2 Ni2 86.23(11) . 2
Br2 Ni2 Ni2 58.99(2) 2 2
Br2 Ni2 Ni2 58.54(2) . 2
C17 N11 C121 122.8(4) . .
C17 N11 Ni2 115.3(3) . .
C121 N11 Ni2 121.9(3) . .
C27 N21 C221 122.1(4) . .
C27 N21 Ni1 116.6(3) . .
C221 N21 Ni1 121.0(3) . .
C111 N111 C118 118.3(3) . .
C111 N111 Ni2 115.0(3) . .
C118 N111 Ni2 126.7(3) . .
C211 N211 C218 119.3(3) . .
C211 N211 Ni1 114.9(3) . .
C218 N211 Ni1 125.8(3) . .
N11 C17 C111 115.3(4) . .
N11 C17 C171 124.0(4) . .
C111 C17 C171 120.7(4) . .
N21 C27 C211 113.9(4) . .
N21 C27 C271 125.4(4) . .
C211 C27 C271 120.7(4) . .
N111 C111 C112 121.6(4) . .
N111 C111 C17 112.3(4) . .
C112 C111 C17 126.1(4) . .
C113 C112 C111 120.1(4) . .
C113 C112 H112 120.0 . .
C111 C112 H112 120.0 . .
C112 C113 C114 119.4(4) . .
C112 C113 H113 120.3 . .
C114 C113 H113 120.3 . .
C118 C114 C113 117.6(3) . .
C118 C114 C113 117.6(3) . 2
C113 C114 C113 124.7(5) . 2
N111 C118 N111 114.1(5) 2 .
N111 C118 C114 123.0(2) 2 .
N111 C118 C114 123.0(2) . .
C122 C121 C126 122.0(4) . .
C122 C121 N11 119.2(4) . .
C126 C121 N11 118.6(4) . .
C123 C122 C121 117.8(4) . .
C123 C122 C132 119.8(4) . .
C121 C122 C132 122.4(4) . .
C124 C123 C122 121.5(4) . .
C124 C123 H123 119.2 . .
C122 C123 H123 119.2 . .
C123 C124 C125 119.4(4) . .
C123 C124 H124 120.3 . .
C125 C124 H124 120.3 . .
C124 C125 C126 122.9(5) . .
C124 C125 H125 118.6 . .
C126 C125 H125 118.6 . .
C125 C126 C121 116.3(4) . .
C125 C126 C162 120.7(4) . .
C121 C126 C162 123.0(4) . .
C132 C131 H13A 109.5 . .
C132 C131 H13B 109.5 . .
H13A C131 H13B 109.5 . .
C132 C131 H13C 109.5 . .
H13A C131 H13C 109.5 . .
H13B C131 H13C 109.5 . .
C122 C132 C131 109.8(4) . .
C122 C132 C133 112.6(4) . .
C131 C132 C133 110.9(4) . .
C122 C132 H132 107.8 . .
C131 C132 H132 107.8 . .
C133 C132 H132 107.8 . .
C132 C133 H13D 109.5 . .
C132 C133 H13E 109.5 . .
H13D C133 H13E 109.5 . .
C132 C133 H13F 109.5 . .
H13D C133 H13F 109.5 . .
H13E C133 H13F 109.5 . .
C162 C161 H16A 109.5 . .
C162 C161 H16B 109.5 . .
H16A C161 H16B 109.5 . .
C162 C161 H16C 109.5 . .
H16A C161 H16C 109.5 . .
H16B C161 H16C 109.5 . .
C126 C162 C163 111.8(4) . .
C126 C162 C161 111.4(4) . .
C163 C162 C161 110.6(5) . .
C126 C162 H162 107.6 . .
C163 C162 H162 107.6 . .
C161 C162 H162 107.6 . .
C162 C163 H16D 109.5 . .
C162 C163 H16E 109.5 . .
H16D C163 H16E 109.5 . .
C162 C163 H16F 109.5 . .
H16D C163 H16F 109.5 . .
H16E C163 H16F 109.5 . .
C17 C171 H17A 109.5 . .
C17 C171 H17B 109.5 . .
H17A C171 H17B 109.5 . .
C17 C171 H17C 109.5 . .
H17A C171 H17C 109.5 . .
H17B C171 H17C 109.5 . .
N211 C211 C212 121.5(4) . .
N211 C211 C27 112.9(3) . .
C212 C211 C27 125.6(4) . .
C213 C212 C211 119.2(4) . .
C213 C212 H212 120.4 . .
C211 C212 H212 120.4 . .
C212 C213 C214 120.2(4) . .
C212 C213 H213 119.9 . .
C214 C213 H213 119.9 . .
C218 C214 C213 117.3(3) . .
C218 C214 C213 117.3(3) . 2_556
C213 C214 C213 125.4(6) . 2_556
N211 C218 N211 115.1(5) . 2_556
N211 C218 C214 122.4(2) . .
N211 C218 C214 122.4(2) 2_556 .
C222 C221 C226 121.5(4) . .
C222 C221 N21 118.7(4) . .
C226 C221 N21 119.3(4) . .
C221 C222 C223 118.1(5) . .
C221 C222 C323 121.3(4) . .
C223 C222 C323 120.6(4) . .
C224 C223 C222 120.6(5) . .
C224 C223 H223 119.7 . .
C222 C223 H223 119.7 . .
C225 C224 C223 120.3(5) . .
C225 C224 H224 119.9 . .
C223 C224 H224 119.9 . .
C224 C225 C226 122.2(5) . .
C224 C225 H225 118.9 . .
C226 C225 H225 118.9 . .
C225 C226 C221 117.2(4) . .
C225 C226 C262 121.0(4) . .
C221 C226 C262 121.8(4) . .
C323 C231 H23A 109.5 . .
C323 C231 H23B 109.5 . .
H23A C231 H23B 109.5 . .
C323 C231 H23C 109.5 . .
H23A C231 H23C 109.5 . .
H23B C231 H23C 109.5 . .
C323 C233 H23D 109.5 . .
C323 C233 H23E 109.5 . .
H23D C233 H23E 109.5 . .
C323 C233 H23F 109.5 . .
H23D C233 H23F 109.5 . .
H23E C233 H23F 109.5 . .
C262 C261 H26A 109.5 . .
C262 C261 H26B 109.5 . .
H26A C261 H26B 109.5 . .
C262 C261 H26C 109.5 . .
H26A C261 H26C 109.5 . .
H26B C261 H26C 109.5 . .
C226 C262 C263 111.1(4) . .
C226 C262 C261 112.4(4) . .
C263 C262 C261 109.4(5) . .
C226 C262 H262 107.9 . .
C263 C262 H262 107.9 . .
C261 C262 H262 107.9 . .
C262 C263 H26D 109.5 . .
C262 C263 H26E 109.5 . .
H26D C263 H26E 109.5 . .
C262 C263 H26F 109.5 . .
H26D C263 H26F 109.5 . .
H26E C263 H26F 109.5 . .
C27 C271 H27A 109.5 . .
C27 C271 H27B 109.5 . .
H27A C271 H27B 109.5 . .
C27 C271 H27C 109.5 . .
H27A C271 H27C 109.5 . .
H27B C271 H27C 109.5 . .
C316 C311 C312 123.4(8) . .
C316 C311 Br3 118.7(5) . .
C312 C311 Br3 117.8(7) . .
C313 C312 C311 114.7(8) . .
C313 C312 H312 122.6 . .
C311 C312 H312 122.6 . .
C312 C313 C314 121.5(8) . .
C312 C313 H313 119.2 . .
C314 C313 H313 119.2 . .
C315 C314 C313 122.1(8) . .
C315 C314 H314 118.9 . .
C313 C314 H314 118.9 . .
C314 C315 C316 117.0(8) . .
C314 C315 H315 121.5 . .
C316 C315 H315 121.5 . .
C311 C316 C315 121.0(7) . .
C311 C316 H316 119.5 . .
C315 C316 H316 119.5 . .
C222 C323 C233 111.1(5) . .
C222 C323 C231 111.3(4) . .
C233 C323 C231 110.3(4) . .
C222 C323 H323 108.0 . .
C233 C323 H323 108.0 . .
C231 C323 H323 108.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Ni1 2.4283(7) .
Br1 Ni1 2.4445(8) 2_556
Br2 Ni2 2.4430(7) 2
Br2 Ni2 2.4546(8) .
Br3 C311 1.912(7) .
Ni1 N21 1.912(4) .
Ni1 N211 1.925(3) .
Ni1 Br1 2.4444(8) 2_556
Ni1 Ni1 2.5315(11) 2_556
Ni2 N11 1.922(4) .
Ni2 N111 1.925(3) .
Ni2 Br2 2.4431(7) 2
Ni2 Ni2 2.5400(11) 2
N11 C17 1.311(5) .
N11 C121 1.432(5) .
N21 C27 1.300(5) .
N21 C221 1.436(5) .
N111 C111 1.357(5) .
N111 C118 1.363(4) .
N211 C211 1.344(5) .
N211 C218 1.365(4) .
C17 C111 1.452(6) .
C17 C171 1.523(6) .
C27 C211 1.462(6) .
C27 C271 1.504(6) .
C111 C112 1.398(6) .
C112 C113 1.373(6) .
C112 H112 0.9500 .
C113 C114 1.413(5) .
C113 H113 0.9500 .
C114 C118 1.399(8) .
C114 C113 1.413(5) 2
C118 N111 1.363(4) 2
C121 C122 1.403(6) .
C121 C126 1.409(6) .
C122 C123 1.390(6) .
C122 C132 1.517(7) .
C123 C124 1.369(6) .
C123 H123 0.9500 .
C124 C125 1.370(6) .
C124 H124 0.9500 .
C125 C126 1.389(6) .
C125 H125 0.9500 .
C126 C162 1.507(6) .
C131 C132 1.547(7) .
C131 H13A 0.9800 .
C131 H13B 0.9800 .
C131 H13C 0.9800 .
C132 C133 1.548(7) .
C132 H132 1.0000 .
C133 H13D 0.9800 .
C133 H13E 0.9800 .
C133 H13F 0.9800 .
C161 C162 1.530(7) .
C161 H16A 0.9800 .
C161 H16B 0.9800 .
C161 H16C 0.9800 .
C162 C163 1.529(7) .
C162 H162 1.0000 .
C163 H16D 0.9800 .
C163 H16E 0.9800 .
C163 H16F 0.9800 .
C171 H17A 0.9800 .
C171 H17B 0.9800 .
C171 H17C 0.9800 .
C211 C212 1.416(6) .
C212 C213 1.369(6) .
C212 H212 0.9500 .
C213 C214 1.418(5) .
C213 H213 0.9500 .
C214 C218 1.401(8) .
C214 C213 1.418(5) 2_556
C218 N211 1.365(4) 2_556
C221 C222 1.403(6) .
C221 C226 1.404(6) .
C222 C223 1.407(6) .
C222 C323 1.518(7) .
C223 C224 1.370(7) .
C223 H223 0.9500 .
C224 C225 1.367(7) .
C224 H224 0.9500 .
C225 C226 1.392(6) .
C225 H225 0.9500 .
C226 C262 1.515(6) .
C231 C323 1.541(8) .
C231 H23A 0.9800 .
C231 H23B 0.9800 .
C231 H23C 0.9800 .
C233 C323 1.529(7) .
C233 H23D 0.9800 .
C233 H23E 0.9800 .
C233 H23F 0.9800 .
C261 C262 1.541(7) .
C261 H26A 0.9800 .
C261 H26B 0.9800 .
C261 H26C 0.9800 .
C262 C263 1.527(7) .
C262 H262 1.0000 .
C263 H26D 0.9800 .
C263 H26E 0.9800 .
C263 H26F 0.9800 .
C271 H27A 0.9800 .
C271 H27B 0.9800 .
C271 H27C 0.9800 .
C311 C316 1.349(9) .
C311 C312 1.390(9) .
C312 C313 1.384(12) .
C312 H312 0.9500 .
C313 C314 1.391(11) .
C313 H313 0.9500 .
C314 C315 1.345(9) .
C314 H314 0.9500 .
C315 C316 1.387(9) .
C315 H315 0.9500 .
C316 H316 0.9500 .
C323 H323 1.0000 .
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_4
C121 N11 C17 C111 177.4(4) . .
Ni2 N11 C17 C111 -0.2(5) . .
C121 N11 C17 C171 -2.7(7) . .
Ni2 N11 C17 C171 179.6(4) . .
C221 N21 C27 C211 174.9(4) . .
Ni1 N21 C27 C211 0.7(5) . .
C221 N21 C27 C271 -3.2(7) . .
Ni1 N21 C27 C271 -177.3(4) . .
C118 N111 C111 C112 -1.7(6) . .
Ni2 N111 C111 C112 179.0(3) . .
C118 N111 C111 C17 179.1(3) . .
Ni2 N111 C111 C17 -0.2(5) . .
N11 C17 C111 N111 0.3(6) . .
C171 C17 C111 N111 -179.6(4) . .
N11 C17 C111 C112 -178.9(4) . .
C171 C17 C111 C112 1.2(7) . .
N111 C111 C112 C113 0.9(7) . .
C17 C111 C112 C113 -180.0(4) . .
C111 C112 C113 C114 1.1(6) . .
C112 C113 C114 C118 -2.2(5) . .
C112 C113 C114 C113 177.8(5) . 2
C111 N111 C118 N111 -179.5(4) . 2
Ni2 N111 C118 N111 -0.29(15) . 2
C111 N111 C118 C114 0.5(4) . .
Ni2 N111 C118 C114 179.71(15) . .
C113 C114 C118 N111 -178.6(3) . 2
C113 C114 C118 N111 1.4(3) 2 2
C113 C114 C118 N111 1.4(3) . .
C113 C114 C118 N111 -178.6(3) 2 .
C17 N11 C121 C122 103.6(5) . .
Ni2 N11 C121 C122 -79.0(4) . .
C17 N11 C121 C126 -81.4(5) . .
Ni2 N11 C121 C126 96.1(4) . .
C126 C121 C122 C123 1.1(6) . .
N11 C121 C122 C123 176.0(4) . .
C126 C121 C122 C132 178.4(4) . .
N11 C121 C122 C132 -6.7(6) . .
C121 C122 C123 C124 -1.3(7) . .
C132 C122 C123 C124 -178.7(4) . .
C122 C123 C124 C125 1.1(7) . .
C123 C124 C125 C126 -0.6(7) . .
C124 C125 C126 C121 0.3(7) . .
C124 C125 C126 C162 179.7(4) . .
C122 C121 C126 C125 -0.6(6) . .
N11 C121 C126 C125 -175.5(4) . .
C122 C121 C126 C162 180.0(4) . .
N11 C121 C126 C162 5.1(6) . .
C123 C122 C132 C131 74.0(5) . .
C121 C122 C132 C131 -103.2(5) . .
C123 C122 C132 C133 -50.2(6) . .
C121 C122 C132 C133 132.6(4) . .
C125 C126 C162 C163 -53.7(6) . .
C121 C126 C162 C163 125.7(5) . .
C125 C126 C162 C161 70.7(6) . .
C121 C126 C162 C161 -109.9(5) . .
C218 N211 C211 C212 -0.2(6) . .
Ni1 N211 C211 C212 179.7(4) . .
C218 N211 C211 C27 179.8(3) . .
Ni1 N211 C211 C27 -0.4(5) . .
N21 C27 C211 N211 -0.2(6) . .
C271 C27 C211 N211 177.9(4) . .
N21 C27 C211 C212 179.7(5) . .
C271 C27 C211 C212 -2.1(7) . .
N211 C211 C212 C213 0.4(8) . .
C27 C211 C212 C213 -179.6(5) . .
C211 C212 C213 C214 0.3(8) . .
C212 C213 C214 C218 -1.2(6) . .
C212 C213 C214 C213 178.8(6) . 2_556
C211 N211 C218 N211 179.2(4) . 2_556
Ni1 N211 C218 N211 -0.61(15) . 2_556
C211 N211 C218 C214 -0.8(4) . .
Ni1 N211 C218 C214 179.39(15) . .
C213 C214 C218 N211 1.5(3) . .
C213 C214 C218 N211 -178.5(3) 2_556 .
C213 C214 C218 N211 -178.5(3) . 2_556
C213 C214 C218 N211 1.5(3) 2_556 2_556
C27 N21 C221 C222 -84.2(6) . .
Ni1 N21 C221 C222 89.7(4) . .
C27 N21 C221 C226 103.5(5) . .
Ni1 N21 C221 C226 -82.6(5) . .
C226 C221 C222 C223 -3.5(7) . .
N21 C221 C222 C223 -175.7(4) . .
C226 C221 C222 C323 176.2(4) . .
N21 C221 C222 C323 4.1(7) . .
C221 C222 C223 C224 1.2(7) . .
C323 C222 C223 C224 -178.6(5) . .
C222 C223 C224 C225 0.8(8) . .
C223 C224 C225 C226 -0.6(8) . .
C224 C225 C226 C221 -1.7(7) . .
C224 C225 C226 C262 -179.4(4) . .
C222 C221 C226 C225 3.8(7) . .
N21 C221 C226 C225 175.8(4) . .
C222 C221 C226 C262 -178.5(4) . .
N21 C221 C226 C262 -6.4(6) . .
C225 C226 C262 C263 72.0(6) . .
C221 C226 C262 C263 -105.6(5) . .
C225 C226 C262 C261 -51.0(6) . .
C221 C226 C262 C261 131.4(5) . .
C316 C311 C312 C313 4.0(10) . .
Br3 C311 C312 C313 -177.0(5) . .
C311 C312 C313 C314 -3.5(11) . .
C312 C313 C314 C315 1.4(12) . .
C313 C314 C315 C316 0.5(10) . .
C312 C311 C316 C315 -2.3(10) . .
Br3 C311 C316 C315 178.7(4) . .
C314 C315 C316 C311 -0.1(9) . .
C221 C222 C323 C233 113.9(5) . .
C223 C222 C323 C233 -66.4(6) . .
C221 C222 C323 C231 -122.8(5) . .
C223 C222 C323 C231 56.9(6) . .
