#------------------------------------------------------------------------------
#$Date: 2025-01-31 21:16:40 +0200 (Fri, 31 Jan 2025) $
#$Revision: 297545 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/38/1573819.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_1573819
loop_
_publ_author_name
'Michael Böhme'
'Adrian E. Ion'
'Benjamin Kintzel'
'Axel Buchholz'
'Helmar Görls'
'Winfried Plass'
_publ_section_title
;
 Pentanuclear Nickel(II) Complex with two Vertex-Shared Triaminoguanidine
 Fragments and Symmetric Capping Ligand
;
_journal_issue                   13
_journal_name_full
'Zeitschrift fuer Anorganische und Allgemeine Chemie'
_journal_page_first              999
_journal_page_last               1009
_journal_paper_doi               10.1002/zaac.202000054
_journal_volume                  646
_journal_year                    2020
_chemical_formula_moiety         'C116 H72 Br6 N36 Ni5 O6 [+ solvent]'
_chemical_formula_sum            'C116 H72 Br6 N36 Ni5 O6'
_chemical_formula_weight         2838.95
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                101.424(1)
_cell_angle_beta                 98.074(1)
_cell_angle_gamma                110.463(1)
_cell_formula_units_Z            2
_cell_length_a                   16.5193(4)
_cell_length_b                   16.7116(3)
_cell_length_c                   27.7661(7)
_cell_measurement_reflns_used    44017
_cell_measurement_temperature    183(2)
_cell_measurement_theta_max      27.489
_cell_measurement_theta_min      1.722
_cell_volume                     6853.3(3)
_computing_cell_refinement       DENZO
_computing_data_collection       COLLECT
_computing_data_reduction        DENZO
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      183(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.1255
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            44017
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.489
_diffrn_reflns_theta_min         1.722
_exptl_absorpt_coefficient_mu    2.484
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6325
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2836
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.818
_refine_diff_density_min         -1.595
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1522
_refine_ls_number_reflns         30908
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1525
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0933P)²+2.2443P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.2000
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15794
_reflns_number_total             30908
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            Ni5.cif
_cod_data_source_block           FO2628_Ni5
_cod_database_code               1573819
_shelx_shelxl_version_number     2018/3
_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   0.886
_shelx_estimated_absorpt_t_max   0.886
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni0 Ni -0.13974(5) 0.13932(4) 0.24644(3) 0.03120(18) Uani 1 1 d . . . . .
Ni1A Ni -0.45960(5) 0.02134(4) 0.17020(3) 0.03452(19) Uani 1 1 d . . . . .
Ni2A Ni -0.27913(5) -0.14453(4) 0.10950(3) 0.03446(19) Uani 1 1 d . . . . .
Br1A Br -0.32133(5) 0.37354(6) 0.43621(4) 0.0784(3) Uani 1 1 d . . . . .
Br2A Br -0.80901(5) -0.40367(4) 0.00691(3) 0.0645(2) Uani 1 1 d . . . . .
Br3A Br 0.17217(5) -0.12202(5) 0.20800(3) 0.0596(2) Uani 1 1 d . . . . .
O1A O -0.1038(3) 0.2413(2) 0.31008(17) 0.0445(11) Uani 1 1 d . . . . .
O2A O -0.5863(3) -0.0295(3) 0.13005(17) 0.0441(11) Uani 1 1 d . . . . .
O3A O -0.1860(3) -0.1855(2) 0.08473(16) 0.0410(10) Uani 1 1 d . . . . .
N1A N -0.3318(3) 0.0473(3) 0.20654(17) 0.0309(11) Uani 1 1 d . . . . .
N2A N -0.2698(3) 0.1121(3) 0.24740(18) 0.0302(11) Uani 1 1 d . . . . .
N3A N -0.3511(3) -0.0764(3) 0.14187(19) 0.0330(11) Uani 1 1 d . . . . .
N4A N -0.4386(3) -0.0845(3) 0.13536(18) 0.0336(11) Uani 1 1 d . . . . .
N5A N -0.2072(3) 0.0219(3) 0.18794(19) 0.0346(11) Uani 1 1 d . . . . .
N6A N -0.1840(3) -0.0427(3) 0.16200(18) 0.0314(11) Uani 1 1 d . . . . .
C1A C -0.2970(4) -0.0008(4) 0.1788(2) 0.0335(13) Uani 1 1 d . . . . .
C21A C -0.2991(4) 0.1523(4) 0.2792(2) 0.0385(15) Uani 1 1 d . . . . .
H21A H -0.361766 0.133402 0.273310 0.046 Uiso 1 1 calc R U . . .
C31A C -0.2485(4) 0.2239(4) 0.3238(2) 0.0383(14) Uani 1 1 d . . . . .
C41A C -0.2962(4) 0.2578(4) 0.3532(3) 0.0463(17) Uani 1 1 d . . . . .
H41A H -0.359157 0.233411 0.343311 0.056 Uiso 1 1 calc R U . . .
C51A C -0.2538(4) 0.3270(5) 0.3968(3) 0.059(2) Uani 1 1 d . . . . .
C61A C -0.1633(5) 0.3610(4) 0.4125(3) 0.0564(19) Uani 1 1 d . . . . .
H61A H -0.134525 0.405708 0.443329 0.068 Uiso 1 1 calc R U . . .
C71A C -0.1143(4) 0.3301(4) 0.3834(3) 0.0505(18) Uani 1 1 d . . . . .
H71A H -0.051467 0.355393 0.394679 0.061 Uiso 1 1 calc R U . . .
C81A C -0.1528(4) 0.2622(4) 0.3373(2) 0.0395(15) Uani 1 1 d . . . . .
C22A C -0.5000(4) -0.1575(4) 0.1075(2) 0.0366(14) Uani 1 1 d . . . . .
H22A H -0.481835 -0.204017 0.094880 0.044 Uiso 1 1 calc R U . . .
C32A C -0.5936(4) -0.1761(3) 0.0934(2) 0.0318(13) Uani 1 1 d . . . . .
C42A C -0.6493(4) -0.2632(4) 0.0649(2) 0.0399(15) Uani 1 1 d . . . . .
H42A H -0.623961 -0.305739 0.056795 0.048 Uiso 1 1 calc R U . . .
C52A C -0.7380(4) -0.2876(4) 0.0489(2) 0.0400(15) Uani 1 1 d . . . . .
C62A C -0.7776(4) -0.2275(4) 0.0617(2) 0.0423(15) Uani 1 1 d . . . . .
H62A H -0.839915 -0.244952 0.051324 0.051 Uiso 1 1 calc R U . . .
C72A C -0.7248(4) -0.1432(4) 0.0894(2) 0.0403(15) Uani 1 1 d . . . . .
H72A H -0.752169 -0.102529 0.097909 0.048 Uiso 1 1 calc R U . . .
C82A C -0.6324(4) -0.1130(4) 0.1061(2) 0.0352(14) Uani 1 1 d . . . . .
C23A C -0.1028(4) -0.0339(4) 0.1757(2) 0.0365(14) Uani 1 1 d . . . . .
H23A H -0.064591 0.018040 0.201262 0.044 Uiso 1 1 calc R U . . .
C33A C -0.0639(4) -0.0958(4) 0.1557(2) 0.0378(14) Uani 1 1 d . . . . .
C43A C 0.0204(4) -0.0809(4) 0.1829(2) 0.0386(15) Uani 1 1 d . . . . .
H43A H 0.048968 -0.032421 0.212152 0.046 Uiso 1 1 calc R U . . .
C53A C 0.0617(4) -0.1364(4) 0.1675(3) 0.0447(16) Uani 1 1 d . . . . .
C63A C 0.0233(4) -0.2058(4) 0.1245(3) 0.0455(17) Uani 1 1 d . . . . .
H63A H 0.053185 -0.242975 0.113638 0.055 Uiso 1 1 calc R U . . .
C73A C -0.0601(4) -0.2202(4) 0.0974(3) 0.0443(16) Uani 1 1 d . . . . .
H73A H -0.086374 -0.268112 0.067805 0.053 Uiso 1 1 calc R U . . .
C83A C -0.1074(4) -0.1678(4) 0.1114(2) 0.0366(14) Uani 1 1 d . . . . .
N11 N -0.4757(3) 0.1324(3) 0.20058(19) 0.0354(12) Uani 1 1 d . . . . .
N21 N -0.4691(3) 0.2739(3) 0.1966(2) 0.0422(13) Uani 1 1 d . . . . .
N31 N -0.5310(3) 0.2075(3) 0.2594(2) 0.0415(13) Uani 1 1 d . . . . .
N41 N -0.4208(3) 0.1032(3) 0.1185(2) 0.0370(12) Uani 1 1 d . . . . .
N51 N -0.5192(3) -0.0088(3) 0.2324(2) 0.0385(12) Uani 1 1 d . . . . .
N61 N -0.5145(4) 0.4127(3) 0.2323(2) 0.0515(15) Uani 1 1 d . . . . .
C11 C -0.4548(4) 0.1997(4) 0.1798(3) 0.0402(15) Uani 1 1 d . . . . .
C21 C -0.5056(4) 0.2740(4) 0.2369(3) 0.0423(16) Uani 1 1 d . . . . .
C31 C -0.5157(4) 0.1369(4) 0.2388(2) 0.0368(14) Uani 1 1 d . . . . .
C41 C -0.4205(4) 0.1857(4) 0.1346(2) 0.0395(15) Uani 1 1 d . . . . .
C51 C -0.3965(4) 0.2477(4) 0.1068(3) 0.0445(16) Uani 1 1 d . . . . .
H51C H -0.394693 0.305653 0.119120 0.053 Uiso 1 1 calc R U . . .
C61 C -0.3753(5) 0.2243(5) 0.0612(3) 0.0513(17) Uani 1 1 d . . . . .
H61C H -0.358034 0.265796 0.041893 0.062 Uiso 1 1 calc R U . . .
C71 C -0.3798(5) 0.1395(5) 0.0444(3) 0.0538(18) Uani 1 1 d . . . . .
H71C H -0.368368 0.120441 0.012421 0.065 Uiso 1 1 calc R U . . .
C81 C -0.4012(4) 0.0821(4) 0.0749(3) 0.0444(16) Uani 1 1 d . . . . .
H81C H -0.401585 0.024412 0.063457 0.053 Uiso 1 1 calc R U . . .
C91 C -0.5428(4) 0.0567(3) 0.2576(2) 0.0374(15) Uani 1 1 d . . . . .
C101 C -0.5874(4) 0.0467(4) 0.2954(3) 0.0513(18) Uani 1 1 d . . . . .
H101 H -0.601219 0.093441 0.312753 0.062 Uiso 1 1 calc R U . . .
C111 C -0.6115(5) -0.0329(4) 0.3076(3) 0.058(2) Uani 1 1 d . . . . .
H111 H -0.643009 -0.041701 0.333512 0.070 Uiso 1 1 calc R U . . .
C121 C -0.5901(5) -0.1003(4) 0.2824(3) 0.062(2) Uani 1 1 d . . . . .
H121 H -0.606926 -0.155807 0.290217 0.074 Uiso 1 1 calc R U . . .
C131 C -0.5431(4) -0.0838(4) 0.2453(3) 0.0422(16) Uani 1 1 d . . . . .
H131 H -0.527365 -0.129399 0.228190 0.051 Uiso 1 1 calc R U . . .
C141 C -0.5224(4) 0.3539(4) 0.2593(3) 0.0432(16) Uani 1 1 d . . . . .
C151 C -0.5475(5) 0.3620(4) 0.3046(3) 0.0521(18) Uani 1 1 d . . . . .
H151 H -0.554461 0.316975 0.321739 0.063 Uiso 1 1 calc R U . . .
C161 C -0.5627(5) 0.4372(4) 0.3248(3) 0.0551(19) Uani 1 1 d . . . . .
H161 H -0.579636 0.444996 0.356189 0.066 Uiso 1 1 calc R U . . .
C171 C -0.5523(5) 0.5007(4) 0.2979(3) 0.0544(19) Uani 1 1 d . . . . .
H171 H -0.559652 0.554071 0.310926 0.065 Uiso 1 1 calc R U . . .
C181 C -0.5313(5) 0.4837(4) 0.2523(3) 0.058(2) Uani 1 1 d . . . . .
H181 H -0.528280 0.525439 0.233161 0.070 Uiso 1 1 calc R U . . .
N12 N -0.3748(3) -0.2489(3) 0.0589(2) 0.0366(12) Uani 1 1 d . . . . .
N22 N -0.4894(3) -0.3898(3) 0.0421(2) 0.0458(14) Uani 1 1 d . . . . .
N32 N -0.4798(3) -0.3050(3) -0.0186(2) 0.0443(13) Uani 1 1 d . . . . .
N42 N -0.3117(3) -0.2463(3) 0.1494(2) 0.0385(12) Uani 1 1 d . . . . .
N52 N -0.2935(3) -0.0958(3) 0.0442(2) 0.0399(12) Uani 1 1 d . . . . .
N62 N -0.6329(4) -0.4332(3) -0.0775(2) 0.0569(16) Uani 1 1 d . . . . .
C12 C -0.4166(4) -0.3227(4) 0.0721(3) 0.0439(16) Uani 1 1 d . . . . .
C22 C -0.5185(4) -0.3759(4) -0.0027(3) 0.0426(16) Uani 1 1 d . . . . .
C32 C -0.4069(4) -0.2415(4) 0.0137(2) 0.0362(14) Uani 1 1 d . . . . .
C42 C -0.3791(4) -0.3235(4) 0.1227(2) 0.0438(16) Uani 1 1 d . . . . .
C52 C -0.4103(5) -0.3973(4) 0.1421(3) 0.0504(18) Uani 1 1 d . . . . .
H52C H -0.459073 -0.449755 0.122966 0.060 Uiso 1 1 calc R U . . .
C62 C -0.3676(5) -0.3908(4) 0.1899(3) 0.060(2) Uani 1 1 d . . . . .
H62C H -0.385954 -0.439647 0.204125 0.072 Uiso 1 1 calc R U . . .
C72 C -0.2984(5) -0.3133(4) 0.2167(3) 0.0560(19) Uani 1 1 d . . . . .
H72C H -0.267412 -0.308939 0.249271 0.067 Uiso 1 1 calc R U . . .
C82 C -0.2738(4) -0.2420(4) 0.1965(3) 0.0464(16) Uani 1 1 d . . . . .
H82C H -0.228292 -0.187774 0.216470 0.056 Uiso 1 1 calc R U . . .
C92 C -0.3602(4) -0.1552(4) 0.0049(2) 0.0356(14) Uani 1 1 d . . . . .
C102 C -0.3829(4) -0.1345(4) -0.0391(3) 0.0433(16) Uani 1 1 d . . . . .
H102 H -0.429875 -0.177272 -0.065816 0.052 Uiso 1 1 calc R U . . .
C112 C -0.3367(4) -0.0506(4) -0.0445(3) 0.0439(16) Uani 1 1 d . . . . .
H112 H -0.351718 -0.034466 -0.074452 0.053 Uiso 1 1 calc R U . . .
C122 C -0.2673(4) 0.0092(4) -0.0042(3) 0.0474(17) Uani 1 1 d . . . . .
H122 H -0.232824 0.066361 -0.006926 0.057 Uiso 1 1 calc R U . . .
C132 C -0.2489(4) -0.0152(4) 0.0397(3) 0.0438(16) Uani 1 1 d . . . . .
H132 H -0.203336 0.026750 0.067355 0.053 Uiso 1 1 calc R U . . .
C142 C -0.6045(5) -0.4460(4) -0.0337(3) 0.0499(18) Uani 1 1 d . . . . .
C152 C -0.6488(5) -0.5177(4) -0.0163(3) 0.0549(19) Uani 1 1 d . . . . .
H152 H -0.625369 -0.524902 0.015026 0.066 Uiso 1 1 calc R U . . .
C162 C -0.7299(5) -0.5791(5) -0.0475(4) 0.068(2) Uani 1 1 d . . . . .
H162 H -0.762703 -0.629717 -0.037470 0.082 Uiso 1 1 calc R U . . .
C172 C -0.7617(5) -0.5668(5) -0.0914(3) 0.063(2) Uani 1 1 d . . . . .
H172 H -0.817493 -0.607741 -0.112189 0.075 Uiso 1 1 calc R U . . .
C182 C -0.7119(5) -0.4932(5) -0.1063(3) 0.068(2) Uani 1 1 d . . . . .
H182 H -0.734310 -0.485183 -0.137598 0.082 Uiso 1 1 calc R U . . .
Ni3B Ni 0.17950(5) 0.22371(4) 0.31109(3) 0.03185(18) Uani 1 1 d . . . . .
Ni4B Ni -0.03835(5) -0.02198(5) 0.35735(3) 0.0387(2) Uani 1 1 d . . . . .
Br1B Br -0.01390(7) 0.21988(7) 0.01274(3) 0.0811(3) Uani 1 1 d . . . . .
Br2B Br 0.45365(7) 0.04138(8) 0.45873(5) 0.1022(4) Uani 1 1 d . . . . .
Br3B Br -0.52185(5) -0.29151(4) 0.26028(4) 0.0739(3) Uani 1 1 d . . . . .
O1B O -0.1516(3) 0.2207(2) 0.20193(16) 0.0381(10) Uani 1 1 d . . . . .
O2B O 0.3023(3) 0.2600(2) 0.35470(17) 0.0432(11) Uani 1 1 d . . . . .
O3B O -0.1400(3) -0.1107(3) 0.37572(17) 0.0506(12) Uani 1 1 d . . . . .
N1B N 0.0466(3) 0.1607(3) 0.27389(18) 0.0321(11) Uani 1 1 d . . . . .
N2B N -0.0117(3) 0.1768(3) 0.23938(18) 0.0295(11) Uani 1 1 d . . . . .
N3B N 0.0459(3) 0.0699(3) 0.32781(19) 0.0359(12) Uani 1 1 d . . . . .
N4B N 0.1368(3) 0.1147(3) 0.33669(18) 0.0322(11) Uani 1 1 d . . . . .
N5B N -0.0879(3) 0.0722(3) 0.28929(19) 0.0354(12) Uani 1 1 d . . . . .
N6B N -0.1229(3) 0.0035(3) 0.30959(19) 0.0355(12) Uani 1 1 d . . . . .
C1B C 0.0017(4) 0.1024(3) 0.2977(2) 0.0332(13) Uani 1 1 d . . . . .
C21B C 0.0157(4) 0.1972(4) 0.2012(2) 0.0373(14) Uani 1 1 d . . . . .
H21B H 0.074482 0.203281 0.199484 0.045 Uiso 1 1 calc R U . . .
C31B C -0.0371(4) 0.2120(4) 0.1598(2) 0.0418(15) Uani 1 1 d . . . . .
C41B C -0.0071(5) 0.2121(5) 0.1156(3) 0.0533(18) Uani 1 1 d . . . . .
H41B H 0.046396 0.203689 0.113470 0.064 Uiso 1 1 calc R U . . .
C51B C -0.0552(5) 0.2245(5) 0.0742(3) 0.0563(19) Uani 1 1 d . . . . .
C61B C -0.1304(5) 0.2404(5) 0.0767(3) 0.0538(18) Uani 1 1 d . . . . .
H61B H -0.160947 0.251895 0.048906 0.065 Uiso 1 1 calc R U . . .
C71B C -0.1608(4) 0.2394(4) 0.1198(3) 0.0483(17) Uani 1 1 d . . . . .
H71B H -0.213215 0.250381 0.121297 0.058 Uiso 1 1 calc R U . . .
C81B C -0.1188(4) 0.2232(4) 0.1618(2) 0.0394(15) Uani 1 1 d . . . . .
C22B C 0.1858(4) 0.0811(4) 0.3580(2) 0.0401(15) Uani 1 1 d . . . . .
H22B H 0.156735 0.023051 0.361348 0.048 Uiso 1 1 calc R U . . .
C32B C 0.2807(4) 0.1224(4) 0.3775(2) 0.0398(15) Uani 1 1 d . . . . .
C42B C 0.3196(5) 0.0762(5) 0.4030(3) 0.0534(18) Uani 1 1 d . . . . .
H42B H 0.283486 0.018771 0.404547 0.064 Uiso 1 1 calc R U . . .
C52B C 0.4077(5) 0.1107(5) 0.4258(3) 0.063(2) Uani 1 1 d . . . . .
C62B C 0.4590(5) 0.1950(5) 0.4255(3) 0.062(2) Uani 1 1 d . . . . .
H62B H 0.520095 0.219494 0.441897 0.075 Uiso 1 1 calc R U . . .
C72B C 0.4247(4) 0.2450(5) 0.4021(3) 0.0544(19) Uani 1 1 d . . . . .
H72B H 0.462429 0.303340 0.402830 0.065 Uiso 1 1 calc R U . . .
C82B C 0.3319(4) 0.2105(4) 0.3765(3) 0.0465(16) Uani 1 1 d . . . . .
C23B C -0.2084(4) -0.0367(4) 0.2981(2) 0.0385(15) Uani 1 1 d . . . . .
H23B H -0.241111 -0.014023 0.277568 0.046 Uiso 1 1 calc R U . . .
C33B C -0.2581(4) -0.1123(4) 0.3136(2) 0.0407(15) Uani 1 1 d . . . . .
C43B C -0.3500(4) -0.1569(4) 0.2886(3) 0.0464(17) Uani 1 1 d . . . . .
H43B H -0.374946 -0.134238 0.264272 0.056 Uiso 1 1 calc R U . . .
C53B C -0.4015(4) -0.2307(4) 0.2994(3) 0.056(2) Uani 1 1 d . . . . .
C63B C -0.3688(5) -0.2646(5) 0.3353(3) 0.060(2) Uani 1 1 d . . . . .
H63B H -0.406066 -0.316366 0.342682 0.072 Uiso 1 1 calc R U . . .
C73B C -0.2818(5) -0.2225(4) 0.3601(3) 0.059(2) Uani 1 1 d . . . . .
H73B H -0.260248 -0.246254 0.385048 0.071 Uiso 1 1 calc R U . . .
C83B C -0.2216(4) -0.1462(4) 0.3511(3) 0.0481(17) Uani 1 1 d . . . . .
N13 N 0.2112(3) 0.3314(3) 0.2847(2) 0.0354(12) Uani 1 1 d . . . . .
N23 N 0.2464(3) 0.3988(3) 0.2196(2) 0.0477(14) Uani 1 1 d . . . . .
N33 N 0.2173(4) 0.4762(3) 0.2927(2) 0.0492(14) Uani 1 1 d . . . . .
N43 N 0.2291(3) 0.1892(3) 0.24253(19) 0.0374(12) Uani 1 1 d . . . . .
N53 N 0.1591(3) 0.3197(3) 0.3673(2) 0.0375(12) Uani 1 1 d . . . . .
N63 N 0.2233(5) 0.6098(4) 0.2477(3) 0.083(2) Uani 1 1 d . . . . .
C13 C 0.2341(4) 0.3320(4) 0.2414(3) 0.0408(15) Uani 1 1 d . . . . .
C23 C 0.2362(4) 0.4688(4) 0.2473(3) 0.0469(17) Uani 1 1 d . . . . .
C33 C 0.2026(4) 0.4049(4) 0.3097(2) 0.0361(14) Uani 1 1 d . . . . .
C43 C 0.2452(4) 0.2501(4) 0.2165(2) 0.0399(15) Uani 1 1 d . . . . .
C53 C 0.2700(5) 0.2402(5) 0.1710(3) 0.060(2) Uani 1 1 d . . . . .
H53C H 0.279791 0.285215 0.153715 0.072 Uiso 1 1 calc R U . . .
C63 C 0.2802(6) 0.1622(6) 0.1516(3) 0.076(2) Uani 1 1 d . . . . .
H63C H 0.296998 0.152418 0.120269 0.091 Uiso 1 1 calc R U . . .
C73 C 0.2659(5) 0.0993(5) 0.1779(3) 0.067(2) Uani 1 1 d . . . . .
H73C H 0.274213 0.046244 0.165507 0.081 Uiso 1 1 calc R U . . .
C83 C 0.2388(4) 0.1139(4) 0.2232(3) 0.0541(19) Uani 1 1 d . . . . .
H83C H 0.227025 0.069182 0.240714 0.065 Uiso 1 1 calc R U . . .
C93 C 0.1783(4) 0.4002(4) 0.3579(3) 0.0422(15) Uani 1 1 d . . . . .
C103 C 0.1769(5) 0.4726(4) 0.3924(3) 0.058(2) Uani 1 1 d . . . . .
H103 H 0.191530 0.528318 0.384901 0.070 Uiso 1 1 calc R U . . .
C113 C 0.1544(5) 0.4627(5) 0.4367(3) 0.061(2) Uani 1 1 d . . . . .
H113 H 0.152313 0.510961 0.460487 0.073 Uiso 1 1 calc R U . . .
C123 C 0.1346(5) 0.3799(5) 0.4464(3) 0.062(2) Uani 1 1 d . . . . .
H123 H 0.119843 0.371164 0.477345 0.074 Uiso 1 1 calc R U . . .
C133 C 0.1366(4) 0.3111(4) 0.4105(3) 0.0457(16) Uani 1 1 d . . . . .
H133 H 0.120991 0.254670 0.417125 0.055 Uiso 1 1 calc R U . . .
C143 C 0.2466(5) 0.5439(4) 0.2236(3) 0.056(2) Uani 1 1 d . . . . .
C153 C 0.2306(6) 0.6790(5) 0.2256(4) 0.084(3) Uani 1 1 d . . . . .
H153 H 0.215447 0.726081 0.241187 0.101 Uiso 1 1 calc R U . . .
C163 C 0.2598(6) 0.6803(5) 0.1811(4) 0.084(3) Uani 1 1 d . . . . .
H163 H 0.264401 0.727497 0.165972 0.100 Uiso 1 1 calc R U . . .
C173 C 0.2818(6) 0.6122(5) 0.1598(4) 0.076(3) Uani 1 1 d . . . . .
H173 H 0.302119 0.612098 0.129425 0.092 Uiso 1 1 calc R U . . .
C183 C 0.2748(5) 0.5436(4) 0.1816(3) 0.0545(19) Uani 1 1 d . . . . .
H183 H 0.290207 0.496459 0.166477 0.065 Uiso 1 1 calc R U . . .
N14 N 0.0452(3) -0.0408(3) 0.4097(2) 0.0409(13) Uani 1 1 d . . . . .
N24 N 0.1321(4) -0.1182(4) 0.4324(2) 0.0502(14) Uani 1 1 d . . . . .
N34 N 0.1378(4) 0.0115(3) 0.4906(2) 0.0471(14) Uani 1 1 d . . . . .
N44 N -0.0140(3) -0.1362(3) 0.3172(2) 0.0438(13) Uani 1 1 d . . . . .
N54 N -0.0169(3) 0.0813(3) 0.4235(2) 0.0404(12) Uani 1 1 d . . . . .
N64 N 0.2387(4) -0.1418(5) 0.5081(3) 0.075(2) Uani 1 1 d . . . . .
C14 C 0.0728(4) -0.1060(4) 0.3986(3) 0.0452(16) Uani 1 1 d . . . . .
C24 C 0.1633(5) -0.0573(4) 0.4777(3) 0.0483(17) Uani 1 1 d . . . . .
C34 C 0.0779(4) 0.0158(4) 0.4547(3) 0.0422(16) Uani 1 1 d . . . . .
C44 C 0.0380(5) -0.1632(4) 0.3469(3) 0.0494(17) Uani 1 1 d . . . . .
C54 C 0.0529(6) -0.2389(5) 0.3300(3) 0.063(2) Uani 1 1 d . . . . .
H54C H 0.087730 -0.257062 0.352297 0.076 Uiso 1 1 calc R U . . .
C64 C 0.0168(7) -0.2883(5) 0.2805(3) 0.079(3) Uani 1 1 d . . . . .
H64C H 0.026858 -0.340255 0.267764 0.095 Uiso 1 1 calc R U . . .
C74 C -0.0354(6) -0.2591(5) 0.2495(3) 0.075(2) Uani 1 1 d . . . . .
H74C H -0.061370 -0.291294 0.215135 0.090 Uiso 1 1 calc R U . . .
C84 C -0.0488(5) -0.1837(5) 0.2691(3) 0.0552(18) Uani 1 1 d . . . . .
H84C H -0.084032 -0.164638 0.247646 0.066 Uiso 1 1 calc R U . . .
C94 C 0.0409(4) 0.0853(4) 0.4639(2) 0.0429(16) Uani 1 1 d . . . . .
C104 C 0.0642(4) 0.1478(4) 0.5093(3) 0.0486(17) Uani 1 1 d . . . . .
H104 H 0.104585 0.147598 0.537210 0.058 Uiso 1 1 calc R U . . .
C114 C 0.0274(5) 0.2115(4) 0.5135(3) 0.0575(19) Uani 1 1 d . . . . .
H114 H 0.041631 0.255335 0.544458 0.069 Uiso 1 1 calc R U . . .
C124 C -0.0298(5) 0.2094(4) 0.4721(3) 0.0549(19) Uani 1 1 d . . . . .
H124 H -0.054485 0.253162 0.473604 0.066 Uiso 1 1 calc R U . . .
C134 C -0.0518(4) 0.1426(4) 0.4274(3) 0.0474(17) Uani 1 1 d . . . . .
H134 H -0.092737 0.140769 0.399060 0.057 Uiso 1 1 calc R U . . .
C144 C 0.2276(5) -0.0659(5) 0.5162(3) 0.0544(18) Uani 1 1 d . . . . .
C154 C 0.2720(5) 0.0018(6) 0.5590(3) 0.066(2) Uani 1 1 d . . . . .
H154 H 0.261660 0.055021 0.564450 0.080 Uiso 1 1 calc R U . . .
C164 C 0.3329(6) -0.0097(7) 0.5945(4) 0.086(3) Uani 1 1 d . . . . .
H164 H 0.366265 0.036840 0.624043 0.103 Uiso 1 1 calc R U . . .
C174 C 0.3443(7) -0.0853(8) 0.5870(4) 0.096(3) Uani 1 1 d . . . . .
H174 H 0.384281 -0.094234 0.611475 0.115 Uiso 1 1 calc R U . . .
C184 C 0.2964(6) -0.1523(7) 0.5423(4) 0.096(3) Uani 1 1 d . . . . .
H184 H 0.305358 -0.206162 0.536343 0.116 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'
O O 0.0106 0.0060 '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
N2B Ni0 N2A 172.40(18) . .
N2B Ni0 O1A 91.03(17) . .
N2A Ni0 O1A 89.30(17) . .
N2B Ni0 O1B 86.12(17) . .
N2A Ni0 O1B 86.29(17) . .
O1A Ni0 O1B 90.73(17) . .
N2B Ni0 N5B 76.37(18) . .
N2A Ni0 N5B 111.22(18) . .
O1A Ni0 N5B 88.65(19) . .
O1B Ni0 N5B 162.46(17) . .
N2B Ni0 N5A 103.41(18) . .
N2A Ni0 N5A 76.96(18) . .
O1A Ni0 N5A 164.97(18) . .
O1B Ni0 N5A 94.38(18) . .
N5B Ni0 N5A 90.67(19) . .
N11 Ni1A N4A 174.9(2) . .
N11 Ni1A O2A 88.90(18) . .
N4A Ni1A O2A 91.70(17) . .
N11 Ni1A N1A 102.45(18) . .
N4A Ni1A N1A 77.22(18) . .
O2A Ni1A N1A 168.38(17) . .
N11 Ni1A N51 76.57(19) . .
N4A Ni1A N51 108.52(19) . .
O2A Ni1A N51 84.29(19) . .
N1A Ni1A N51 95.84(19) . .
N11 Ni1A N41 76.3(2) . .
N4A Ni1A N41 98.66(19) . .
O2A Ni1A N41 89.64(18) . .
N1A Ni1A N41 95.40(18) . .
N51 Ni1A N41 152.27(18) . .
N6A Ni2A N12 177.9(2) . .
N6A Ni2A O3A 90.30(17) . .
N12 Ni2A O3A 89.83(17) . .
N6A Ni2A N3A 77.92(18) . .
N12 Ni2A N3A 102.10(18) . .
O3A Ni2A N3A 167.52(16) . .
N6A Ni2A N52 105.04(18) . .
N12 Ni2A N52 77.06(19) . .
O3A Ni2A N52 89.16(18) . .
N3A Ni2A N52 89.96(19) . .
N6A Ni2A N42 101.83(19) . .
N12 Ni2A N42 76.1(2) . .
O3A Ni2A N42 90.16(18) . .
N3A Ni2A N42 96.20(18) . .
N52 Ni2A N42 153.12(18) . .
C81A O1A Ni0 128.6(4) . .
C82A O2A Ni1A 125.6(4) . .
C83A O3A Ni2A 125.6(4) . .
C1A N1A N2A 112.9(4) . .
C1A N1A Ni1A 110.7(4) . .
N2A N1A Ni1A 135.3(3) . .
C21A N2A N1A 116.8(5) . .
C21A N2A Ni0 126.6(4) . .
N1A N2A Ni0 116.3(3) . .
C1A N3A N4A 110.4(4) . .
C1A N3A Ni2A 111.9(3) . .
N4A N3A Ni2A 137.6(3) . .
C22A N4A N3A 118.8(5) . .
C22A N4A Ni1A 124.7(4) . .
N3A N4A Ni1A 116.5(3) . .
C1A N5A N6A 112.9(4) . .
C1A N5A Ni0 111.2(4) . .
N6A N5A Ni0 135.2(4) . .
C23A N6A N5A 116.3(5) . .
C23A N6A Ni2A 125.8(4) . .
N5A N6A Ni2A 117.8(3) . .
N1A C1A N5A 120.8(5) . .
N1A C1A N3A 120.3(5) . .
N5A C1A N3A 118.8(5) . .
N2A C21A C31A 127.5(5) . .
N2A C21A H21A 116.2 . .
C31A C21A H21A 116.2 . .
C41A C31A C81A 120.0(5) . .
C41A C31A C21A 116.8(5) . .
C81A C31A C21A 123.2(6) . .
C31A C41A C51A 121.4(6) . .
C31A C41A H41A 119.3 . .
C51A C41A H41A 119.3 . .
C61A C51A C41A 120.1(6) . .
C61A C51A Br1A 119.4(5) . .
C41A C51A Br1A 120.5(5) . .
C51A C61A C71A 119.7(6) . .
C51A C61A H61A 120.1 . .
C71A C61A H61A 120.1 . .
C61A C71A C81A 123.3(6) . .
C61A C71A H71A 118.4 . .
C81A C71A H71A 118.4 . .
O1A C81A C71A 120.3(5) . .
O1A C81A C31A 124.2(5) . .
C71A C81A C31A 115.4(6) . .
N4A C22A C32A 126.9(5) . .
N4A C22A H22A 116.6 . .
C32A C22A H22A 116.6 . .
C42A C32A C82A 118.8(5) . .
C42A C32A C22A 116.6(5) . .
C82A C32A C22A 124.5(5) . .
C52A C42A C32A 121.6(6) . .
C52A C42A H42A 119.2 . .
C32A C42A H42A 119.2 . .
C42A C52A C62A 120.5(5) . .
C42A C52A Br2A 120.0(5) . .
C62A C52A Br2A 119.4(4) . .
C72A C62A C52A 118.6(6) . .
C72A C62A H62A 120.7 . .
C52A C62A H62A 120.7 . .
C62A C72A C82A 123.8(6) . .
C62A C72A H72A 118.1 . .
C82A C72A H72A 118.1 . .
O2A C82A C72A 119.6(5) . .
O2A C82A C32A 123.7(5) . .
C72A C82A C32A 116.6(5) . .
N6A C23A C33A 126.3(5) . .
N6A C23A H23A 116.8 . .
C33A C23A H23A 116.8 . .
C43A C33A C83A 120.8(5) . .
C43A C33A C23A 115.8(5) . .
C83A C33A C23A 123.4(5) . .
C53A C43A C33A 120.0(6) . .
C53A C43A H43A 120.0 . .
C33A C43A H43A 120.0 . .
C43A C53A C63A 121.4(6) . .
C43A C53A Br3A 119.8(5) . .
C63A C53A Br3A 118.7(4) . .
C53A C63A C73A 118.5(5) . .
C53A C63A H63A 120.8 . .
C73A C63A H63A 120.8 . .
C63A C73A C83A 123.6(6) . .
C63A C73A H73A 118.2 . .
C83A C73A H73A 118.2 . .
O3A C83A C73A 120.6(5) . .
O3A C83A C33A 123.7(5) . .
C73A C83A C33A 115.7(6) . .
C11 N11 C31 118.4(5) . .
C11 N11 Ni1A 120.5(4) . .
C31 N11 Ni1A 120.7(4) . .
C21 N21 C11 113.7(5) . .
C31 N31 C21 114.1(5) . .
C81 N41 C41 118.1(5) . .
C81 N41 Ni1A 128.8(4) . .
C41 N41 Ni1A 113.1(4) . .
C131 N51 C91 117.4(5) . .
C131 N51 Ni1A 127.8(4) . .
C91 N51 Ni1A 114.4(4) . .
C141 N61 C181 115.8(6) . .
N11 C11 N21 123.3(6) . .
N11 C11 C41 115.2(5) . .
N21 C11 C41 121.4(6) . .
N21 C21 N31 126.6(5) . .
N21 C21 C141 118.2(5) . .
N31 C21 C141 115.2(6) . .
N11 C31 N31 123.6(5) . .
N11 C31 C91 115.4(5) . .
N31 C31 C91 121.0(6) . .
N41 C41 C51 121.3(6) . .
N41 C41 C11 114.6(5) . .
C51 C41 C11 123.9(6) . .
C61 C51 C41 119.5(6) . .
C61 C51 H51C 120.2 . .
C41 C51 H51C 120.2 . .
C71 C61 C51 118.4(6) . .
C71 C61 H61C 120.8 . .
C51 C61 H61C 120.8 . .
C61 C71 C81 119.0(7) . .
C61 C71 H71C 120.5 . .
C81 C71 H71C 120.5 . .
N41 C81 C71 123.5(6) . .
N41 C81 H81C 118.2 . .
C71 C81 H81C 118.2 . .
C101 C91 N51 122.7(5) . .
C101 C91 C31 124.6(5) . .
N51 C91 C31 112.7(5) . .
C91 C101 C111 118.2(6) . .
C91 C101 H101 120.9 . .
C111 C101 H101 120.9 . .
C101 C111 C121 120.3(7) . .
C101 C111 H111 119.8 . .
C121 C111 H111 119.8 . .
C111 C121 C131 117.7(6) . .
C111 C121 H121 121.1 . .
C131 C121 H121 121.1 . .
N51 C131 C121 123.7(6) . .
N51 C131 H131 118.2 . .
C121 C131 H131 118.2 . .
N61 C141 C151 123.9(6) . .
N61 C141 C21 116.2(6) . .
C151 C141 C21 119.8(6) . .
C141 C151 C161 118.8(6) . .
C141 C151 H151 120.6 . .
C161 C151 H151 120.6 . .
C171 C161 C151 118.2(7) . .
C171 C161 H161 120.9 . .
C151 C161 H161 120.9 . .
C181 C171 C161 117.9(6) . .
C181 C171 H171 121.1 . .
C161 C171 H171 121.1 . .
N61 C181 C171 125.3(7) . .
N61 C181 H181 117.4 . .
C171 C181 H181 117.4 . .
C12 N12 C32 118.6(5) . .
C12 N12 Ni2A 120.4(4) . .
C32 N12 Ni2A 120.3(4) . .
C12 N22 C22 114.5(5) . .
C22 N32 C32 115.7(6) . .
C82 N42 C42 117.1(5) . .
C82 N42 Ni2A 128.3(4) . .
C42 N42 Ni2A 114.6(4) . .
C132 N52 C92 118.9(5) . .
C132 N52 Ni2A 127.5(4) . .
C92 N52 Ni2A 113.5(4) . .
C142 N62 C182 117.2(6) . .
N12 C12 N22 123.0(6) . .
N12 C12 C42 114.8(5) . .
N22 C12 C42 122.2(6) . .
N32 C22 N22 125.7(6) . .
N32 C22 C142 119.7(6) . .
N22 C22 C142 114.5(6) . .
N12 C32 N32 122.5(5) . .
N12 C32 C92 113.8(5) . .
N32 C32 C92 123.5(6) . .
N42 C42 C52 123.2(6) . .
N42 C42 C12 113.7(5) . .
C52 C42 C12 123.1(6) . .
C62 C52 C42 117.6(6) . .
C62 C52 H52C 121.2 . .
C42 C52 H52C 121.2 . .
C72 C62 C52 119.4(6) . .
C72 C62 H62C 120.3 . .
C52 C62 H62C 120.3 . .
C62 C72 C82 120.0(7) . .
C62 C72 H72C 120.0 . .
C82 C72 H72C 120.0 . .
N42 C82 C72 122.5(6) . .
N42 C82 H82C 118.8 . .
C72 C82 H82C 118.8 . .
N52 C92 C102 122.1(5) . .
N52 C92 C32 115.1(5) . .
C102 C92 C32 122.7(5) . .
C92 C102 C112 119.7(6) . .
C92 C102 H102 120.2 . .
C112 C102 H102 120.2 . .
C102 C112 C122 117.6(6) . .
C102 C112 H112 121.2 . .
C122 C112 H112 121.2 . .
C132 C122 C112 119.9(6) . .
C132 C122 H122 120.1 . .
C112 C122 H122 120.1 . .
N52 C132 C122 121.8(6) . .
N52 C132 H132 119.1 . .
C122 C132 H132 119.1 . .
N62 C142 C152 124.5(6) . .
N62 C142 C22 114.8(6) . .
C152 C142 C22 120.7(7) . .
C142 C152 C162 116.5(7) . .
C142 C152 H152 121.7 . .
C162 C152 H152 121.7 . .
C172 C162 C152 120.4(7) . .
C172 C162 H162 119.8 . .
C152 C162 H162 119.8 . .
C162 C172 C182 119.2(7) . .
C162 C172 H172 120.4 . .
C182 C172 H172 120.4 . .
N62 C182 C172 122.1(8) . .
N62 C182 H182 119.0 . .
C172 C182 H182 119.0 . .
N13 Ni3B N4B 175.12(19) . .
N13 Ni3B O2B 94.85(17) . .
N4B Ni3B O2B 89.50(17) . .
N13 Ni3B N1B 98.95(18) . .
N4B Ni3B N1B 76.69(18) . .
O2B Ni3B N1B 166.18(17) . .
N13 Ni3B N53 76.5(2) . .
N4B Ni3B N53 101.50(19) . .
O2B Ni3B N53 88.02(18) . .
N1B Ni3B N53 94.69(18) . .
N13 Ni3B N43 74.48(19) . .
N4B Ni3B N43 107.81(18) . .
O2B Ni3B N43 89.85(18) . .
N1B Ni3B N43 94.32(18) . .
N53 Ni3B N43 150.59(18) . .
N6B Ni4B N14 175.4(2) . .
N6B Ni4B O3B 91.15(19) . .
N14 Ni4B O3B 88.22(19) . .
N6B Ni4B N3B 77.32(19) . .
N14 Ni4B N3B 103.37(19) . .
O3B Ni4B N3B 168.40(19) . .
N6B Ni4B N54 99.1(2) . .
N14 Ni4B N54 76.4(2) . .
O3B Ni4B N54 93.30(19) . .
N3B Ni4B N54 89.84(19) . .
N6B Ni4B N44 109.0(2) . .
N14 Ni4B N44 75.5(2) . .
O3B Ni4B N44 86.81(19) . .
N3B Ni4B N44 95.65(19) . .
N54 Ni4B N44 151.9(2) . .
C81B O1B Ni0 122.6(3) . .
C82B O2B Ni3B 126.7(4) . .
C83B O3B Ni4B 126.4(4) . .
C1B N1B N2B 110.8(4) . .
C1B N1B Ni3B 110.5(4) . .
N2B N1B Ni3B 136.4(3) . .
C21B N2B N1B 116.3(5) . .
C21B N2B Ni0 125.4(4) . .
N1B N2B Ni0 116.9(3) . .
C1B N3B N4B 111.7(4) . .
C1B N3B Ni4B 112.2(4) . .
N4B N3B Ni4B 135.4(4) . .
C22B N4B N3B 117.2(5) . .
C22B N4B Ni3B 126.1(4) . .
N3B N4B Ni3B 116.6(3) . .
C1B N5B N6B 112.6(5) . .
C1B N5B Ni0 112.3(4) . .
N6B N5B Ni0 135.1(4) . .
C23B N6B N5B 116.8(5) . .
C23B N6B Ni4B 125.8(4) . .
N5B N6B Ni4B 117.3(3) . .
N3B C1B N1B 119.7(5) . .
N3B C1B N5B 119.5(5) . .
N1B C1B N5B 120.7(5) . .
N2B C21B C31B 124.5(5) . .
N2B C21B H21B 117.8 . .
C31B C21B H21B 117.8 . .
C41B C31B C81B 118.9(6) . .
C41B C31B C21B 117.3(6) . .
C81B C31B C21B 123.7(6) . .
C31B C41B C51B 120.3(6) . .
C31B C41B H41B 119.9 . .
C51B C41B H41B 119.9 . .
C61B C51B C41B 121.3(7) . .
C61B C51B Br1B 119.6(6) . .
C41B C51B Br1B 119.1(5) . .
C71B C61B C51B 118.7(6) . .
C71B C61B H61B 120.7 . .
C51B C61B H61B 120.7 . .
C61B C71B C81B 123.3(6) . .
C61B C71B H71B 118.4 . .
C81B C71B H71B 118.4 . .
O1B C81B C71B 121.1(6) . .
O1B C81B C31B 121.5(6) . .
C71B C81B C31B 117.4(6) . .
N4B C22B C32B 126.6(5) . .
N4B C22B H22B 116.7 . .
C32B C22B H22B 116.7 . .
C42B C32B C82B 120.5(6) . .
C42B C32B C22B 116.8(6) . .
C82B C32B C22B 122.4(5) . .
C52B C42B C32B 122.3(6) . .
C52B C42B H42B 118.9 . .
C32B C42B H42B 118.9 . .
C42B C52B C62B 118.9(6) . .
C42B C52B Br2B 118.6(6) . .
C62B C52B Br2B 122.4(6) . .
C52B C62B C72B 122.0(7) . .
C52B C62B H62B 119.0 . .
C72B C62B H62B 119.0 . .
C62B C72B C82B 121.1(6) . .
C62B C72B H72B 119.4 . .
C82B C72B H72B 119.4 . .
O2B C82B C32B 125.7(6) . .
O2B C82B C72B 119.1(6) . .
C32B C82B C72B 115.3(6) . .
N6B C23B C33B 125.7(6) . .
N6B C23B H23B 117.1 . .
C33B C23B H23B 117.1 . .
C23B C33B C43B 116.3(6) . .
C23B C33B C83B 124.6(6) . .
C43B C33B C83B 119.1(6) . .
C53B C43B C33B 120.6(6) . .
C53B C43B H43B 119.7 . .
C33B C43B H43B 119.7 . .
C43B C53B C63B 121.7(7) . .
C43B C53B Br3B 117.7(6) . .
C63B C53B Br3B 120.5(5) . .
C73B C63B C53B 118.7(6) . .
C73B C63B H63B 120.6 . .
C53B C63B H63B 120.6 . .
C63B C73B C83B 124.4(7) . .
C63B C73B H73B 117.8 . .
C83B C73B H73B 117.8 . .
O3B C83B C73B 120.8(6) . .
O3B C83B C33B 123.8(6) . .
C73B C83B C33B 115.4(6) . .
C13 N13 C33 117.1(5) . .
C13 N13 Ni3B 122.6(4) . .
C33 N13 Ni3B 120.1(4) . .
C13 N23 C23 113.6(6) . .
C33 N33 C23 115.3(5) . .
C43 N43 C83 117.4(6) . .
C43 N43 Ni3B 114.3(4) . .
C83 N43 Ni3B 128.2(5) . .
C133 N53 C93 117.4(5) . .
C133 N53 Ni3B 128.1(4) . .
C93 N53 Ni3B 114.4(4) . .
C143 N63 C153 116.7(8) . .
N13 C13 N23 124.7(6) . .
N13 C13 C43 114.5(5) . .
N23 C13 C43 120.8(6) . .
N33 C23 N23 126.0(6) . .
N33 C23 C143 118.6(6) . .
N23 C23 C143 115.4(7) . .
N33 C33 N13 123.0(6) . .
N33 C33 C93 122.7(5) . .
N13 C33 C93 114.2(5) . .
N43 C43 C53 124.5(6) . .
N43 C43 C13 113.5(6) . .
C53 C43 C13 122.0(6) . .
C43 C53 C63 117.4(7) . .
C43 C53 H53C 121.3 . .
C63 C53 H53C 121.3 . .
C73 C63 C53 119.4(8) . .
C73 C63 H63C 120.3 . .
C53 C63 H63C 120.3 . .
C63 C73 C83 119.4(7) . .
C63 C73 H73C 120.3 . .
C83 C73 H73C 120.3 . .
N43 C83 C73 121.8(7) . .
N43 C83 H83C 119.1 . .
C73 C83 H83C 119.1 . .
N53 C93 C103 122.2(6) . .
N53 C93 C33 114.5(5) . .
C103 C93 C33 123.3(6) . .
C113 C103 C93 119.5(7) . .
C113 C103 H103 120.2 . .
C93 C103 H103 120.2 . .
C103 C113 C123 118.3(7) . .
C103 C113 H113 120.8 . .
C123 C113 H113 120.8 . .
C133 C123 C113 119.1(7) . .
C133 C123 H123 120.4 . .
C113 C123 H123 120.4 . .
N53 C133 C123 123.4(6) . .
N53 C133 H133 118.3 . .
C123 C133 H133 118.3 . .
C183 C143 N63 123.6(6) . .
C183 C143 C23 120.4(7) . .
N63 C143 C23 115.9(7) . .
C163 C153 N63 121.0(9) . .
C163 C153 H153 119.5 . .
N63 C153 H153 119.5 . .
C173 C163 C153 118.3(7) . .
C173 C163 H163 120.9 . .
C153 C163 H163 120.9 . .
C163 C173 C183 120.9(9) . .
C163 C173 H173 119.6 . .
C183 C173 H173 119.6 . .
C143 C183 C173 119.5(8) . .
C143 C183 H183 120.3 . .
C173 C183 H183 120.3 . .
C34 N14 C14 119.1(6) . .
C34 N14 Ni4B 119.9(4) . .
C14 N14 Ni4B 120.8(4) . .
C24 N24 C14 115.3(6) . .
C34 N34 C24 114.9(6) . .
C84 N44 C44 117.9(6) . .
C84 N44 Ni4B 127.8(5) . .
C44 N44 Ni4B 114.1(4) . .
C134 N54 C94 118.1(6) . .
C134 N54 Ni4B 126.8(5) . .
C94 N54 Ni4B 115.0(4) . .
C144 N64 C184 119.0(8) . .
N14 C14 N24 122.3(6) . .
N14 C14 C44 116.2(6) . .
N24 C14 C44 121.4(6) . .
N24 C24 N34 124.4(6) . .
N24 C24 C144 118.6(6) . .
N34 C24 C144 116.9(6) . .
N14 C34 N34 123.9(6) . .
N14 C34 C94 114.9(6) . .
N34 C34 C94 121.2(6) . .
N44 C44 C54 122.6(7) . .
N44 C44 C14 113.2(6) . .
C54 C44 C14 124.2(6) . .
C44 C54 C64 119.5(7) . .
C44 C54 H54C 120.2 . .
C64 C54 H54C 120.2 . .
C54 C64 C74 117.7(8) . .
C54 C64 H64C 121.1 . .
C74 C64 H64C 121.1 . .
C84 C74 C64 119.6(7) . .
C84 C74 H74C 120.2 . .
C64 C74 H74C 120.2 . .
N44 C84 C74 122.5(7) . .
N44 C84 H84C 118.7 . .
C74 C84 H84C 118.7 . .
N54 C94 C104 123.4(6) . .
N54 C94 C34 113.4(6) . .
C104 C94 C34 123.2(6) . .
C94 C104 C114 118.6(7) . .
C94 C104 H104 120.7 . .
C114 C104 H104 120.7 . .
C124 C114 C104 118.4(7) . .
C124 C114 H114 120.8 . .
C104 C114 H114 120.8 . .
C114 C124 C134 119.7(7) . .
C114 C124 H124 120.1 . .
C134 C124 H124 120.1 . .
N54 C134 C124 121.8(7) . .
N54 C134 H134 119.1 . .
C124 C134 H134 119.1 . .
N64 C144 C154 122.5(7) . .
N64 C144 C24 117.1(7) . .
C154 C144 C24 120.3(7) . .
C144 C154 C164 118.0(8) . .
C144 C154 H154 121.0 . .
C164 C154 H154 121.0 . .
C174 C164 C154 120.1(9) . .
C174 C164 H164 119.9 . .
C154 C164 H164 119.9 . .
C164 C174 C184 118.9(9) . .
C164 C174 H174 120.5 . .
C184 C174 H174 120.5 . .
N64 C184 C174 121.4(9) . .
N64 C184 H184 119.3 . .
C174 C184 H184 119.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni0 N2B 2.036(4) .
Ni0 N2A 2.039(4) .
Ni0 O1A 2.046(4) .
Ni0 O1B 2.050(4) .
Ni0 N5B 2.078(5) .
Ni0 N5A 2.105(4) .
Ni1A N11 2.004(4) .
Ni1A N4A 2.007(4) .
Ni1A O2A 2.017(4) .
Ni1A N1A 2.061(4) .
Ni1A N51 2.165(5) .
Ni1A N41 2.183(5) .
Ni2A N6A 1.999(5) .
Ni2A N12 1.998(5) .
Ni2A O3A 2.039(4) .
Ni2A N3A 2.088(5) .
Ni2A N52 2.146(5) .
Ni2A N42 2.163(5) .
Br1A C51A 1.913(7) .
Br2A C52A 1.904(6) .
Br3A C53A 1.914(6) .
O1A C81A 1.270(7) .
O2A C82A 1.310(6) .
O3A C83A 1.302(7) .
N1A C1A 1.332(7) .
N1A N2A 1.386(6) .
N2A C21A 1.257(7) .
N3A C1A 1.373(7) .
N3A N4A 1.386(6) .
N4A C22A 1.287(7) .
N5A C1A 1.368(7) .
N5A N6A 1.375(6) .
N6A C23A 1.288(7) .
C21A C31A 1.443(8) .
C21A H21A 0.9500 .
C31A C41A 1.385(9) .
C31A C81A 1.443(8) .
C41A C51A 1.391(9) .
C41A H41A 0.9500 .
C51A C61A 1.369(9) .
C61A C71A 1.372(9) .
C61A H61A 0.9500 .
C71A C81A 1.422(8) .
C71A H71A 0.9500 .
C22A C32A 1.445(8) .
C22A H22A 0.9500 .
C32A C42A 1.412(7) .
C32A C82A 1.427(8) .
C42A C52A 1.356(8) .
C42A H42A 0.9500 .
C52A C62A 1.395(9) .
C62A C72A 1.365(8) .
C62A H62A 0.9500 .
C72A C82A 1.404(8) .
C72A H72A 0.9500 .
C23A C33A 1.459(8) .
C23A H23A 0.9500 .
C33A C43A 1.401(8) .
C33A C83A 1.429(8) .
C43A C53A 1.370(8) .
C43A H43A 0.9500 .
C53A C63A 1.376(9) .
C63A C73A 1.388(9) .
C63A H63A 0.9500 .
C73A C83A 1.399(8) .
C73A H73A 0.9500 .
N11 C11 1.326(7) .
N11 C31 1.328(8) .
N21 C21 1.343(8) .
N21 C11 1.349(7) .
N31 C31 1.329(7) .
N31 C21 1.352(8) .
N41 C81 1.311(8) .
N41 C41 1.361(7) .
N51 C131 1.313(7) .
N51 C91 1.382(7) .
N61 C141 1.333(8) .
N61 C181 1.345(8) .
C11 C41 1.457(9) .
C21 C141 1.493(8) .
C31 C91 1.482(8) .
C41 C51 1.395(9) .
C51 C61 1.378(9) .
C51 H51C 0.9500 .
C61 C71 1.373(9) .
C61 H61C 0.9500 .
C71 C81 1.389(9) .
C71 H71C 0.9500 .
C81 H81C 0.9500 .
C91 C101 1.368(9) .
C101 C111 1.373(9) .
C101 H101 0.9500 .
C111 C121 1.386(10) .
C111 H111 0.9500 .
C121 C131 1.388(10) .
C121 H121 0.9500 .
C131 H131 0.9500 .
C141 C151 1.374(10) .
C151 C161 1.393(9) .
C151 H151 0.9500 .
C161 C171 1.391(10) .
C161 H161 0.9500 .
C171 C181 1.361(10) .
C171 H171 0.9500 .
C181 H181 0.9500 .
N12 C12 1.336(7) .
N12 C32 1.338(8) .
N22 C12 1.343(8) .
N22 C22 1.363(8) .
N32 C22 1.327(8) .
N32 C32 1.345(7) .
N42 C82 1.345(8) .
N42 C42 1.356(8) .
N52 C132 1.331(7) .
N52 C92 1.363(7) .
N62 C142 1.327(9) .
N62 C182 1.350(9) .
C12 C42 1.460(9) .
C22 C142 1.490(9) .
C32 C92 1.465(8) .
C42 C52 1.404(9) .
C52 C62 1.376(10) .
C52 H52C 0.9500 .
C62 C72 1.372(10) .
C62 H62C 0.9500 .
C72 C82 1.375(9) .
C72 H72C 0.9500 .
C82 H82C 0.9500 .
C92 C102 1.373(9) .
C102 C112 1.392(8) .
C102 H102 0.9500 .
C112 C122 1.401(9) .
C112 H112 0.9500 .
C122 C132 1.388(9) .
C122 H122 0.9500 .
C132 H132 0.9500 .
C142 C152 1.385(9) .
C152 C162 1.399(10) .
C152 H152 0.9500 .
C162 C172 1.342(11) .
C162 H162 0.9500 .
C172 C182 1.395(10) .
C172 H172 0.9500 .
C182 H182 0.9500 .
Ni3B N13 2.005(5) .
Ni3B N4B 2.018(4) .
Ni3B O2B 2.027(4) .
Ni3B N1B 2.076(4) .
Ni3B N53 2.158(5) .
Ni3B N43 2.227(5) .
Ni4B N6B 2.003(5) .
Ni4B N14 2.010(5) .
Ni4B O3B 2.019(4) .
Ni4B N3B 2.071(5) .
Ni4B N54 2.147(5) .
Ni4B N44 2.206(5) .
Br1B C51B 1.921(7) .
Br2B C52B 1.896(7) .
Br3B C53B 1.926(7) .
O1B C81B 1.308(7) .
O2B C82B 1.299(7) .
O3B C83B 1.287(8) .
N1B C1B 1.351(7) .
N1B N2B 1.393(6) .
N2B C21B 1.272(7) .
N3B C1B 1.346(7) .
N3B N4B 1.384(6) .
N4B C22B 1.279(7) .
N5B C1B 1.354(7) .
N5B N6B 1.362(6) .
N6B C23B 1.294(7) .
C21B C31B 1.457(8) .
C21B H21B 0.9500 .
C31B C41B 1.386(9) .
C31B C81B 1.433(9) .
C41B C51B 1.396(10) .
C41B H41B 0.9500 .
C51B C61B 1.367(10) .
C61B C71B 1.362(9) .
C61B H61B 0.9500 .
C71B C81B 1.396(9) .
C71B H71B 0.9500 .
C22B C32B 1.444(8) .
C22B H22B 0.9500 .
C32B C42B 1.395(8) .
C32B C82B 1.427(8) .
C42B C52B 1.364(10) .
C42B H42B 0.9500 .
C52B C62B 1.369(10) .
C62B C72B 1.373(9) .
C62B H62B 0.9500 .
C72B C82B 1.451(9) .
C72B H72B 0.9500 .
C23B C33B 1.429(8) .
C23B H23B 0.9500 .
C33B C43B 1.432(9) .
C33B C83B 1.438(9) .
C43B C53B 1.350(9) .
C43B H43B 0.9500 .
C53B C63B 1.376(11) .
C63B C73B 1.363(10) .
C63B H63B 0.9500 .
C73B C83B 1.409(9) .
C73B H73B 0.9500 .
N13 C13 1.310(8) .
N13 C33 1.351(7) .
N23 C13 1.341(8) .
N23 C23 1.345(9) .
N33 C33 1.325(7) .
N33 C23 1.332(9) .
N43 C43 1.336(8) .
N43 C83 1.340(8) .
N53 C133 1.325(8) .
N53 C93 1.357(8) .
N63 C143 1.373(10) .
N63 C153 1.391(10) .
C13 C43 1.490(9) .
C23 C143 1.499(9) .
C33 C93 1.459(9) .
C43 C53 1.378(10) .
C53 C63 1.386(11) .
C53 H53C 0.9500 .
C63 C73 1.369(11) .
C63 H63C 0.9500 .
C73 C83 1.397(10) .
C73 H73C 0.9500 .
C83 H83C 0.9500 .
C93 C103 1.396(9) .
C103 C113 1.358(10) .
C103 H103 0.9500 .
C113 C123 1.396(10) .
C113 H113 0.9500 .
C123 C133 1.377(9) .
C123 H123 0.9500 .
C133 H133 0.9500 .
C143 C183 1.313(10) .
C153 C163 1.390(13) .
C153 H153 0.9500 .
C163 C173 1.363(13) .
C163 H163 0.9500 .
C173 C183 1.378(10) .
C173 H173 0.9500 .
C183 H183 0.9500 .
N14 C34 1.315(8) .
N14 C14 1.320(8) .
N24 C24 1.350(8) .
N24 C14 1.357(8) .
N34 C34 1.334(8) .
N34 C24 1.358(8) .
N44 C84 1.338(9) .
N44 C44 1.358(8) .
N54 C134 1.334(8) .
N54 C94 1.341(8) .
N64 C144 1.325(9) .
N64 C184 1.330(10) .
C14 C44 1.466(10) .
C24 C144 1.464(10) .
C34 C94 1.486(9) .
C44 C54 1.377(10) .
C54 C64 1.380(11) .
C54 H54C 0.9500 .
C64 C74 1.406(12) .
C64 H64C 0.9500 .
C74 C84 1.374(11) .
C74 H74C 0.9500 .
C84 H84C 0.9500 .
C94 C104 1.376(9) .
C104 C114 1.392(10) .
C104 H104 0.9500 .
C114 C124 1.370(10) .
C114 H114 0.9500 .
C124 C134 1.400(10) .
C124 H124 0.9500 .
C134 H134 0.9500 .
C144 C154 1.368(11) .
C154 C164 1.398(12) .
C154 H154 0.9500 .
C164 C174 1.321(13) .
C164 H164 0.9500 .
C174 C184 1.405(14) .
C174 H174 0.9500 .
C184 H184 0.9500 .
