# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
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data_ditbu-br-salph-ni-thf_mf21
_database_code_depnum_ccdc_archive 'CCDC 1053735'

_audit_update_record             
;
2015-03-12 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;
_publcif_datablock.id            {9f85e03c-2c20-4b00-b4f9-110bf48265a4}

_audit_creation_date             2015-03-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ditBuBrSalphNi
_chemical_name_systematic        
N-(3,5-ditert-Butylsalicyliden)-N'-(5-pinacolboronylsalicyliden)-phenylendiaminatonickel(II)
_chemical_formula_moiety         'C28 H29 Br N2 Ni O2'
_chemical_formula_sum            'C28 H29 Br N2 Ni O2'
_chemical_formula_weight         564.15
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   24.5626(2)
_cell_length_b                   6.70220(10)
_cell_length_c                   31.2584(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.08
_cell_angle_gamma                90
_cell_volume                     5125.61(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    32087
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.49
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.343
_exptl_absorpt_correction_T_max  0.4377
_exptl_absorpt_correction_T_min  0.3381
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2013/2 (Bruker,2013) was used for absorption correction. wR2(int) was 0.1039 before and 0.0337 after correction. The Ratio of minimum to maximum transmission is 0.7724. The λ/2 correction factor is 0.0000.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       bar
_exptl_crystal_F_000             2320
_exptl_crystal_size_max          0.328
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.107
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            103118
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.882
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         35.768
_diffrn_reflns_theta_min         2.207
_diffrn_ambient_temperature      100.05
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16132
_reflns_number_total             21035
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.188
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         21035
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0316
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+2.5809P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0776
_refine_ls_wR_factor_ref         0.0847
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Br1B Br 0.00092(2) 0.92587(2) -0.19276(2) 0.02909(4) Uani 1 1 d . . . . .
Ni2A Ni 0.02255(2) 0.71429(2) 0.03848(2) 0.01341(3) Uani 1 1 d . . . . .
O2B O 0.08862(3) 0.68349(15) 0.07020(3) 0.01821(17) Uani 1 1 d . . . . .
O1B O 0.06493(4) 0.73483(14) -0.00716(3) 0.01756(16) Uani 1 1 d . . . . .
N1B N -0.04358(4) 0.75886(15) 0.00617(3) 0.01455(17) Uani 1 1 d . . . . .
N2B N -0.01855(4) 0.68380(15) 0.08498(3) 0.01409(17) Uani 1 1 d . . . . .
C8B C -0.08910(5) 0.75610(18) 0.03118(4) 0.0153(2) Uani 1 1 d . . . . .
C17B C 0.12230(5) 0.5616(2) 0.20071(4) 0.0184(2) Uani 1 1 d . . . . .
C25B C 0.20115(5) 0.6767(2) 0.10107(4) 0.0217(2) Uani 1 1 d . . . . .
C20B C 0.09860(5) 0.64852(18) 0.11110(4) 0.0157(2) Uani 1 1 d . . . . .
C7B C -0.05008(5) 0.79570(18) -0.03500(4) 0.0170(2) Uani 1 1 d . . . . .
H7B H -0.0862 0.8187 -0.0474 0.020 Uiso 1 1 calc R . . . .
C19B C 0.15448(5) 0.6367(2) 0.12941(4) 0.0178(2) Uani 1 1 d . . . . .
C9B C -0.14337(5) 0.7960(2) 0.01656(4) 0.0203(2) Uani 1 1 d . . . . .
H9B H -0.1529 0.8262 -0.0128 0.024 Uiso 1 1 calc R . . . .
C6B C -0.00702(5) 0.80395(18) -0.06264(4) 0.0170(2) Uani 1 1 d . . . . .
C5B C -0.02086(6) 0.84774(19) -0.10664(4) 0.0197(2) Uani 1 1 d . . . . .
H5B H -0.0579 0.8702 -0.1169 0.024 Uiso 1 1 calc R . . . .
C13B C -0.07526(5) 0.71373(18) 0.07454(4) 0.0150(2) Uani 1 1 d . . . . .
C18B C 0.16376(5) 0.5924(2) 0.17251(4) 0.0198(2) Uani 1 1 d . . . . .
H18B H 0.2007 0.5818 0.1842 0.024 Uiso 1 1 calc R . . . .
C16B C 0.06920(5) 0.57829(19) 0.18321(4) 0.0177(2) Uani 1 1 d . . . . .
H16B H 0.0403 0.5606 0.2011 0.021 Uiso 1 1 calc R . . . .
C11B C -0.16954(5) 0.7492(2) 0.08849(4) 0.0213(2) Uani 1 1 d . . . . .
H11B H -0.1972 0.7467 0.1079 0.026 Uiso 1 1 calc R . . . .
C12B C -0.11573(5) 0.71094(19) 0.10340(4) 0.0181(2) Uani 1 1 d . . . . .
H12B H -0.1064 0.6831 0.1329 0.022 Uiso 1 1 calc R . . . .
C15B C 0.05668(5) 0.62137(18) 0.13903(4) 0.0154(2) Uani 1 1 d . . . . .
C21B C 0.13756(5) 0.5090(2) 0.24782(4) 0.0218(2) Uani 1 1 d . . . . .
C14B C 0.00059(5) 0.64115(18) 0.12419(4) 0.0155(2) Uani 1 1 d . . . . .
H14B H -0.0253 0.6216 0.1446 0.019 Uiso 1 1 calc R . . . .
C10B C -0.18321(5) 0.7912(2) 0.04520(4) 0.0229(3) Uani 1 1 d . . . . .
H10B H -0.2202 0.8169 0.0353 0.027 Uiso 1 1 calc R . . . .
C1B C 0.04859(5) 0.77039(18) -0.04703(4) 0.0166(2) Uani 1 1 d . . . . .
C28B C 0.19972(6) 0.5240(3) 0.06432(5) 0.0297(3) Uani 1 1 d . . . . .
H28A H 0.2017 0.3888 0.0763 0.044 Uiso 1 1 calc GR . . . .
H28B H 0.2309 0.5464 0.0474 0.044 Uiso 1 1 calc GR . . . .
H28C H 0.1656 0.5393 0.0458 0.044 Uiso 1 1 calc GR . . . .
C2B C 0.08858(5) 0.7773(2) -0.07735(4) 0.0199(2) Uani 1 1 d . . . . .
H2B H 0.1258 0.7518 -0.0680 0.024 Uiso 1 1 calc R . . . .
C4B C 0.01940(6) 0.8576(2) -0.13432(4) 0.0218(2) Uani 1 1 d . . . . .
C27B C 0.19532(6) 0.8885(3) 0.08221(5) 0.0318(3) Uani 1 1 d . . . . .
H27A H 0.1607 0.8991 0.0642 0.048 Uiso 1 1 calc GR . . . .
H27B H 0.2258 0.9155 0.0648 0.048 Uiso 1 1 calc GR . . . .
H27C H 0.1958 0.9859 0.1056 0.048 Uiso 1 1 calc GR . . . .
C26B C 0.25750(5) 0.6627(3) 0.12660(5) 0.0320(3) Uani 1 1 d . . . . .
H26A H 0.2596 0.7602 0.1500 0.048 Uiso 1 1 calc GR . . . .
H26B H 0.2861 0.6907 0.1075 0.048 Uiso 1 1 calc GR . . . .
H26C H 0.2626 0.5281 0.1385 0.048 Uiso 1 1 calc GR . . . .
C3B C 0.07433(6) 0.8202(2) -0.11997(4) 0.0219(2) Uani 1 1 d . . . . .
H3B H 0.1016 0.8245 -0.1397 0.026 Uiso 1 1 calc R . . . .
C23B C 0.16182(7) 0.2975(3) 0.25017(5) 0.0334(3) Uani 1 1 d . . . . .
H23A H 0.1342 0.2018 0.2386 0.050 Uiso 1 1 calc GR . . . .
H23B H 0.1733 0.2642 0.2802 0.050 Uiso 1 1 calc GR . . . .
H23C H 0.1935 0.2918 0.2332 0.050 Uiso 1 1 calc GR . . . .
C22B C 0.08772(6) 0.5133(3) 0.27387(4) 0.0276(3) Uani 1 1 d . . . . .
H22A H 0.0719 0.6476 0.2728 0.041 Uiso 1 1 calc GR . . . .
H22B H 0.0989 0.4776 0.3038 0.041 Uiso 1 1 calc GR . . . .
H22C H 0.0605 0.4174 0.2617 0.041 Uiso 1 1 calc GR . . . .
C24B C 0.17982(7) 0.6586(3) 0.26828(5) 0.0347(4) Uani 1 1 d . . . . .
H24A H 0.2133 0.6512 0.2534 0.052 Uiso 1 1 calc GR . . . .
H24B H 0.1883 0.6257 0.2987 0.052 Uiso 1 1 calc GR . . . .
H24C H 0.1648 0.7940 0.2657 0.052 Uiso 1 1 calc GR . . . .
Br1A Br 0.49721(2) 0.38535(2) -0.19397(2) 0.02986(4) Uani 1 1 d . . . . .
Ni1A Ni 0.52304(2) 0.23505(2) 0.03948(2) 0.01365(3) Uani 1 1 d . . . . .
O2A O 0.58927(3) 0.24163(15) 0.07173(3) 0.01874(17) Uani 1 1 d . . . . .
O1A O 0.56504(4) 0.26856(14) -0.00604(3) 0.01806(16) Uani 1 1 d . . . . .
N1A N 0.45636(4) 0.23570(15) 0.00631(3) 0.01474(17) Uani 1 1 d . . . . .
N2A N 0.48273(4) 0.19373(15) 0.08604(3) 0.01452(17) Uani 1 1 d . . . . .
C8A C 0.41096(5) 0.21339(18) 0.03102(4) 0.0159(2) Uani 1 1 d . . . . .
C20A C 0.60012(5) 0.21077(18) 0.11276(4) 0.0159(2) Uani 1 1 d . . . . .
C17A C 0.62609(5) 0.1350(2) 0.20236(4) 0.0210(2) Uani 1 1 d . . . . .
C5A C 0.47716(6) 0.31547(19) -0.10718(4) 0.0202(2) Uani 1 1 d . . . . .
H5A H 0.4397 0.3165 -0.1179 0.024 Uiso 1 1 calc R . . . .
C15A C 0.55912(5) 0.16534(19) 0.14056(4) 0.0164(2) Uani 1 1 d . . . . .
C9A C 0.35586(5) 0.2144(2) 0.01545(4) 0.0220(2) Uani 1 1 d . . . . .
H9A H 0.3457 0.2273 -0.0145 0.026 Uiso 1 1 calc R . . . .
C11A C 0.33059(5) 0.1793(2) 0.08796(4) 0.0228(2) Uani 1 1 d . . . . .
H11A H 0.3029 0.1683 0.1072 0.027 Uiso 1 1 calc R . . . .
C19A C 0.65594(5) 0.22315(19) 0.13108(4) 0.0179(2) Uani 1 1 d . . . . .
C13A C 0.42556(5) 0.19250(18) 0.07497(4) 0.0153(2) Uani 1 1 d . . . . .
C12A C 0.38517(5) 0.1781(2) 0.10367(4) 0.0191(2) Uani 1 1 d . . . . .
H12A H 0.3951 0.1676 0.1337 0.023 Uiso 1 1 calc R . . . .
C7A C 0.44931(5) 0.25915(18) -0.03523(4) 0.0173(2) Uani 1 1 d . . . . .
H7A H 0.4129 0.2571 -0.0482 0.021 Uiso 1 1 calc R . . . .
C1A C 0.54810(5) 0.28823(18) -0.04633(4) 0.0165(2) Uani 1 1 d . . . . .
C6A C 0.49196(5) 0.28755(18) -0.06262(4) 0.0170(2) Uani 1 1 d . . . . .
C25A C 0.70150(5) 0.2773(2) 0.10256(4) 0.0211(2) Uani 1 1 d . . . . .
C10A C 0.31612(5) 0.1964(2) 0.04399(4) 0.0248(3) Uani 1 1 d . . . . .
H10A H 0.2786 0.1958 0.0335 0.030 Uiso 1 1 calc R . . . .
C18A C 0.66632(5) 0.1862(2) 0.17441(4) 0.0212(2) Uani 1 1 d . . . . .
H18A H 0.7031 0.1957 0.1864 0.025 Uiso 1 1 calc R . . . .
C2A C 0.58772(5) 0.3119(2) -0.07645(4) 0.0209(2) Uani 1 1 d . . . . .
H2A H 0.6254 0.3102 -0.0666 0.025 Uiso 1 1 calc R . . . .
C16A C 0.57290(5) 0.1268(2) 0.18480(4) 0.0197(2) Uani 1 1 d . . . . .
H16A H 0.5448 0.0946 0.2026 0.024 Uiso 1 1 calc R . . . .
C3A C 0.57272(6) 0.3372(2) -0.11954(4) 0.0225(2) Uani 1 1 d . . . . .
H3A H 0.5999 0.3522 -0.1391 0.027 Uiso 1 1 calc R . . . .
C27A C 0.69089(6) 0.4858(2) 0.08320(5) 0.0300(3) Uani 1 1 d . . . . .
H27D H 0.6558 0.4862 0.0656 0.045 Uiso 1 1 calc GR . . . .
H27E H 0.7203 0.5206 0.0653 0.045 Uiso 1 1 calc GR . . . .
H27F H 0.6898 0.5838 0.1064 0.045 Uiso 1 1 calc GR . . . .
C4A C 0.51706(6) 0.3409(2) -0.13464(4) 0.0220(2) Uani 1 1 d . . . . .
C14A C 0.50294(5) 0.16127(19) 0.12552(4) 0.0163(2) Uani 1 1 d . . . . .
H14A H 0.4777 0.1323 0.1460 0.020 Uiso 1 1 calc R . . . .
C26A C 0.75797(5) 0.2795(3) 0.12792(5) 0.0292(3) Uani 1 1 d . . . . .
H26D H 0.7582 0.3783 0.1510 0.044 Uiso 1 1 calc GR . . . .
H26E H 0.7859 0.3144 0.1086 0.044 Uiso 1 1 calc GR . . . .
H26F H 0.7659 0.1471 0.1403 0.044 Uiso 1 1 calc GR . . . .
C21A C 0.64318(6) 0.0944(3) 0.24984(4) 0.0290(3) Uani 1 1 d . . . . .
C28A C 0.70351(6) 0.1245(3) 0.06599(5) 0.0285(3) Uani 1 1 d . . . . .
H28D H 0.7084 -0.0097 0.0782 0.043 Uiso 1 1 calc GR . . . .
H28E H 0.7341 0.1560 0.0491 0.043 Uiso 1 1 calc GR . . . .
H28F H 0.6692 0.1298 0.0474 0.043 Uiso 1 1 calc GR . . . .
C23A C 0.66560(8) 0.2875(3) 0.27151(5) 0.0473(5) Uani 1 1 d . . . . .
H23D H 0.6961 0.3374 0.2564 0.071 Uiso 1 1 calc GR . . . .
H23E H 0.6784 0.2598 0.3015 0.071 Uiso 1 1 calc GR . . . .
H23F H 0.6366 0.3882 0.2704 0.071 Uiso 1 1 calc GR . . . .
C22A C 0.59498(7) 0.0230(3) 0.27358(5) 0.0359(4) Uani 1 1 d . . . . .
H22D H 0.5677 0.1297 0.2737 0.054 Uiso 1 1 calc GR . . . .
H22E H 0.6079 -0.0119 0.3032 0.054 Uiso 1 1 calc GR . . . .
H22F H 0.5784 -0.0946 0.2590 0.054 Uiso 1 1 calc GR . . . .
C24A C 0.68771(9) -0.0663(4) 0.25348(6) 0.0570(6) Uani 1 1 d . . . . .
H24D H 0.6730 -0.1907 0.2407 0.085 Uiso 1 1 calc GR . . . .
H24E H 0.6998 -0.0887 0.2838 0.085 Uiso 1 1 calc GR . . . .
H24F H 0.7188 -0.0221 0.2383 0.085 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Br1B C4B 1.8990(12) . ?
Ni2A O2B 1.8369(8) . ?
Ni2A O1B 1.8443(9) . ?
Ni2A N1B 1.8594(10) . ?
Ni2A N2B 1.8528(10) . ?
O2B C20B 1.3015(14) . ?
O1B C1B 1.2974(14) . ?
N1B C8B 1.4202(15) . ?
N1B C7B 1.3061(15) . ?
N2B C13B 1.4165(15) . ?
N2B C14B 1.3051(14) . ?
C8B C9B 1.3961(16) . ?
C8B C13B 1.3969(16) . ?
C17B C18B 1.4199(17) . ?
C17B C16B 1.3733(16) . ?
C17B C21B 1.5280(17) . ?
C25B C19B 1.5334(17) . ?
C25B C28B 1.537(2) . ?
C25B C27B 1.539(2) . ?
C25B C26B 1.5382(17) . ?
C20B C19B 1.4417(16) . ?
C20B C15B 1.4195(16) . ?
C7B H7B 0.9500 . ?
C7B C6B 1.4249(17) . ?
C19B C18B 1.3785(17) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.3839(18) . ?
C6B C5B 1.4178(16) . ?
C6B C1B 1.4268(17) . ?
C5B H5B 0.9500 . ?
C5B C4B 1.3720(18) . ?
C13B C12B 1.4004(16) . ?
C18B H18B 0.9500 . ?
C16B H16B 0.9500 . ?
C16B C15B 1.4178(16) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.3857(17) . ?
C11B C10B 1.3941(18) . ?
C12B H12B 0.9500 . ?
C15B C14B 1.4204(16) . ?
C21B C23B 1.537(2) . ?
C21B C22B 1.5296(19) . ?
C21B C24B 1.541(2) . ?
C14B H14B 0.9500 . ?
C10B H10B 0.9500 . ?
C1B C2B 1.4246(17) . ?
C28B H28A 0.9800 . ?
C28B H28B 0.9800 . ?
C28B H28C 0.9800 . ?
C2B H2B 0.9500 . ?
C2B C3B 1.3776(18) . ?
C4B C3B 1.406(2) . ?
C27B H27A 0.9800 . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
C26B H26A 0.9800 . ?
C26B H26B 0.9800 . ?
C26B H26C 0.9800 . ?
C3B H3B 0.9500 . ?
C23B H23A 0.9800 . ?
C23B H23B 0.9800 . ?
C23B H23C 0.9800 . ?
C22B H22A 0.9800 . ?
C22B H22B 0.9800 . ?
C22B H22C 0.9800 . ?
C24B H24A 0.9800 . ?
C24B H24B 0.9800 . ?
C24B H24C 0.9800 . ?
Br1A C4A 1.8991(12) . ?
Ni1A O2A 1.8370(9) . ?
Ni1A O1A 1.8438(9) . ?
Ni1A N1A 1.8591(10) . ?
Ni1A N2A 1.8522(10) . ?
O2A C20A 1.3031(14) . ?
O1A C1A 1.2976(14) . ?
N1A C8A 1.4195(15) . ?
N1A C7A 1.3043(15) . ?
N2A C13A 1.4162(15) . ?
N2A C14A 1.3069(15) . ?
C8A C9A 1.3970(17) . ?
C8A C13A 1.3958(16) . ?
C20A C15A 1.4201(16) . ?
C20A C19A 1.4406(16) . ?
C17A C18A 1.4178(18) . ?
C17A C16A 1.3728(17) . ?
C17A C21A 1.5304(18) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.4204(17) . ?
C5A C4A 1.3694(18) . ?
C15A C16A 1.4182(16) . ?
C15A C14A 1.4181(16) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.3847(18) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.3863(17) . ?
C11A C10A 1.3935(19) . ?
C19A C25A 1.5347(17) . ?
C19A C18A 1.3786(17) . ?
C13A C12A 1.3987(16) . ?
C12A H12A 0.9500 . ?
C7A H7A 0.9500 . ?
C7A C6A 1.4231(17) . ?
C1A C6A 1.4269(17) . ?
C1A C2A 1.4217(17) . ?
C25A C27A 1.536(2) . ?
C25A C26A 1.5356(18) . ?
C25A C28A 1.539(2) . ?
C10A H10A 0.9500 . ?
C18A H18A 0.9500 . ?
C2A H2A 0.9500 . ?
C2A C3A 1.3752(18) . ?
C16A H16A 0.9500 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.406(2) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C14A H14A 0.9500 . ?
C26A H26D 0.9800 . ?
C26A H26E 0.9800 . ?
C26A H26F 0.9800 . ?
C21A C23A 1.540(3) . ?
C21A C22A 1.529(2) . ?
C21A C24A 1.532(2) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C23A H23D 0.9800 . ?
C23A H23E 0.9800 . ?
C23A H23F 0.9800 . ?
C22A H22D 0.9800 . ?
C22A H22E 0.9800 . ?
C22A H22F 0.9800 . ?
C24A H24D 0.9800 . ?
C24A H24E 0.9800 . ?
C24A H24F 0.9800 . ?

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
O2B Ni2A O1B 83.89(4) . . ?
O2B Ni2A N1B 177.16(4) . . ?
O2B Ni2A N2B 94.65(4) . . ?
O1B Ni2A N1B 95.37(4) . . ?
O1B Ni2A N2B 177.61(4) . . ?
N2B Ni2A N1B 86.18(4) . . ?
C20B O2B Ni2A 129.11(8) . . ?
C1B O1B Ni2A 127.52(8) . . ?
C8B N1B Ni2A 113.03(7) . . ?
C7B N1B Ni2A 126.17(9) . . ?
C7B N1B C8B 120.77(10) . . ?
C13B N2B Ni2A 113.38(7) . . ?
C14B N2B Ni2A 125.79(8) . . ?
C14B N2B C13B 120.82(10) . . ?
C9B C8B N1B 126.35(11) . . ?
C9B C8B C13B 119.98(11) . . ?
C13B C8B N1B 113.65(10) . . ?
C18B C17B C21B 120.23(11) . . ?
C16B C17B C18B 116.69(11) . . ?
C16B C17B C21B 123.07(11) . . ?
C19B C25B C28B 110.28(11) . . ?
C19B C25B C27B 109.50(11) . . ?
C19B C25B C26B 111.96(11) . . ?
C28B C25B C27B 109.46(12) . . ?
C28B C25B C26B 107.87(12) . . ?
C26B C25B C27B 107.70(12) . . ?
O2B C20B C19B 119.32(10) . . ?
O2B C20B C15B 122.93(10) . . ?
C15B C20B C19B 117.74(10) . . ?
N1B C7B H7B 117.5 . . ?
N1B C7B C6B 124.92(11) . . ?
C6B C7B H7B 117.5 . . ?
C20B C19B C25B 119.67(10) . . ?
C18B C19B C25B 122.33(10) . . ?
C18B C19B C20B 117.98(11) . . ?
C8B C9B H9B 120.2 . . ?
C10B C9B C8B 119.55(12) . . ?
C10B C9B H9B 120.2 . . ?
C7B C6B C1B 121.74(10) . . ?
C5B C6B C7B 117.98(11) . . ?
C5B C6B C1B 120.28(11) . . ?
C6B C5B H5B 120.1 . . ?
C4B C5B C6B 119.83(12) . . ?
C4B C5B H5B 120.1 . . ?
C8B C13B N2B 113.70(10) . . ?
C8B C13B C12B 120.14(11) . . ?
C12B C13B N2B 126.12(11) . . ?
C17B C18B H18B 117.5 . . ?
C19B C18B C17B 124.91(11) . . ?
C19B C18B H18B 117.5 . . ?
C17B C16B H16B 119.3 . . ?
C17B C16B C15B 121.39(11) . . ?
C15B C16B H16B 119.3 . . ?
C12B C11B H11B 119.9 . . ?
C12B C11B C10B 120.29(12) . . ?
C10B C11B H11B 119.9 . . ?
C13B C12B H12B 120.3 . . ?
C11B C12B C13B 119.42(11) . . ?
C11B C12B H12B 120.3 . . ?
C20B C15B C14B 121.50(10) . . ?
C16B C15B C20B 121.25(10) . . ?
C16B C15B C14B 117.22(10) . . ?
C17B C21B C23B 108.65(11) . . ?
C17B C21B C22B 111.67(10) . . ?
C17B C21B C24B 110.41(11) . . ?
C23B C21B C24B 109.64(12) . . ?
C22B C21B C23B 108.48(12) . . ?
C22B C21B C24B 107.96(12) . . ?
N2B C14B C15B 125.84(11) . . ?
N2B C14B H14B 117.1 . . ?
C15B C14B H14B 117.1 . . ?
C9B C10B C11B 120.61(11) . . ?
C9B C10B H10B 119.7 . . ?
C11B C10B H10B 119.7 . . ?
O1B C1B C6B 124.25(11) . . ?
O1B C1B C2B 118.17(11) . . ?
C2B C1B C6B 117.58(11) . . ?
C25B C28B H28A 109.5 . . ?
C25B C28B H28B 109.5 . . ?
C25B C28B H28C 109.5 . . ?
H28A C28B H28B 109.5 . . ?
H28A C28B H28C 109.5 . . ?
H28B C28B H28C 109.5 . . ?
C1B C2B H2B 119.4 . . ?
C3B C2B C1B 121.26(12) . . ?
C3B C2B H2B 119.4 . . ?
C5B C4B Br1B 119.61(10) . . ?
C5B C4B C3B 121.01(11) . . ?
C3B C4B Br1B 119.38(10) . . ?
C25B C27B H27A 109.5 . . ?
C25B C27B H27B 109.5 . . ?
C25B C27B H27C 109.5 . . ?
H27A C27B H27B 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C25B C26B H26A 109.5 . . ?
C25B C26B H26B 109.5 . . ?
C25B C26B H26C 109.5 . . ?
H26A C26B H26B 109.5 . . ?
H26A C26B H26C 109.5 . . ?
H26B C26B H26C 109.5 . . ?
C2B C3B C4B 120.01(12) . . ?
C2B C3B H3B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C21B C23B H23A 109.5 . . ?
C21B C23B H23B 109.5 . . ?
C21B C23B H23C 109.5 . . ?
H23A C23B H23B 109.5 . . ?
H23A C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
C21B C22B H22A 109.5 . . ?
C21B C22B H22B 109.5 . . ?
C21B C22B H22C 109.5 . . ?
H22A C22B H22B 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C21B C24B H24A 109.5 . . ?
C21B C24B H24B 109.5 . . ?
C21B C24B H24C 109.5 . . ?
H24A C24B H24B 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
O2A Ni1A O1A 83.78(4) . . ?
O2A Ni1A N1A 178.38(4) . . ?
O2A Ni1A N2A 94.67(4) . . ?
O1A Ni1A N1A 95.45(4) . . ?
O1A Ni1A N2A 177.76(4) . . ?
N2A Ni1A N1A 86.14(4) . . ?
C20A O2A Ni1A 129.07(8) . . ?
C1A O1A Ni1A 127.45(8) . . ?
C8A N1A Ni1A 113.08(8) . . ?
C7A N1A Ni1A 126.03(9) . . ?
C7A N1A C8A 120.87(10) . . ?
C13A N2A Ni1A 113.35(8) . . ?
C14A N2A Ni1A 125.60(8) . . ?
C14A N2A C13A 121.01(10) . . ?
C9A C8A N1A 126.40(11) . . ?
C13A C8A N1A 113.60(10) . . ?
C13A C8A C9A 119.98(11) . . ?
O2A C20A C15A 122.81(10) . . ?
O2A C20A C19A 119.10(10) . . ?
C15A C20A C19A 118.09(10) . . ?
C18A C17A C21A 119.62(11) . . ?
C16A C17A C18A 116.99(11) . . ?
C16A C17A C21A 123.38(12) . . ?
C6A C5A H5A 120.1 . . ?
C4A C5A H5A 120.1 . . ?
C4A C5A C6A 119.73(12) . . ?
C16A C15A C20A 120.99(11) . . ?
C16A C15A C14A 117.44(11) . . ?
C14A C15A C20A 121.56(10) . . ?
C8A C9A H9A 120.3 . . ?
C10A C9A C8A 119.45(12) . . ?
C10A C9A H9A 120.3 . . ?
C12A C11A H11A 119.9 . . ?
C12A C11A C10A 120.26(12) . . ?
C10A C11A H11A 119.9 . . ?
C20A C19A C25A 120.00(10) . . ?
C18A C19A C20A 117.82(11) . . ?
C18A C19A C25A 122.18(11) . . ?
C8A C13A N2A 113.75(10) . . ?
C8A C13A C12A 120.22(11) . . ?
C12A C13A N2A 126.01(11) . . ?
C11A C12A C13A 119.41(12) . . ?
C11A C12A H12A 120.3 . . ?
C13A C12A H12A 120.3 . . ?
N1A C7A H7A 117.4 . . ?
N1A C7A C6A 125.10(11) . . ?
C6A C7A H7A 117.4 . . ?
O1A C1A C6A 124.24(11) . . ?
O1A C1A C2A 118.33(11) . . ?
C2A C1A C6A 117.43(11) . . ?
C5A C6A C7A 117.99(11) . . ?
C5A C6A C1A 120.31(11) . . ?
C7A C6A C1A 121.70(11) . . ?
C19A C25A C27A 109.71(11) . . ?
C19A C25A C26A 111.97(11) . . ?
C19A C25A C28A 110.30(11) . . ?
C27A C25A C28A 109.18(12) . . ?
C26A C25A C27A 107.99(12) . . ?
C26A C25A C28A 107.62(11) . . ?
C9A C10A C11A 120.65(12) . . ?
C9A C10A H10A 119.7 . . ?
C11A C10A H10A 119.7 . . ?
C17A C18A H18A 117.6 . . ?
C19A C18A C17A 124.81(11) . . ?
C19A C18A H18A 117.6 . . ?
C1A C2A H2A 119.2 . . ?
C3A C2A C1A 121.52(12) . . ?
C3A C2A H2A 119.2 . . ?
C17A C16A C15A 121.27(11) . . ?
C17A C16A H16A 119.4 . . ?
C15A C16A H16A 119.4 . . ?
C2A C3A H3A 120.0 . . ?
C2A C3A C4A 119.92(12) . . ?
C4A C3A H3A 120.0 . . ?
C25A C27A H27D 109.5 . . ?
C25A C27A H27E 109.5 . . ?
C25A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C5A C4A Br1A 119.72(10) . . ?
C5A C4A C3A 121.06(11) . . ?
C3A C4A Br1A 119.21(10) . . ?
N2A C14A C15A 125.93(11) . . ?
N2A C14A H14A 117.0 . . ?
C15A C14A H14A 117.0 . . ?
C25A C26A H26D 109.5 . . ?
C25A C26A H26E 109.5 . . ?
C25A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
C17A C21A C23A 109.50(14) . . ?
C17A C21A C24A 109.24(13) . . ?
C22A C21A C17A 111.63(11) . . ?
C22A C21A C23A 108.16(14) . . ?
C22A C21A C24A 108.83(15) . . ?
C24A C21A C23A 109.45(16) . . ?
C25A C28A H28D 109.5 . . ?
C25A C28A H28E 109.5 . . ?
C25A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C21A C23A H23D 109.5 . . ?
C21A C23A H23E 109.5 . . ?
C21A C23A H23F 109.5 . . ?
H23D C23A H23E 109.5 . . ?
H23D C23A H23F 109.5 . . ?
H23E C23A H23F 109.5 . . ?
C21A C22A H22D 109.5 . . ?
C21A C22A H22E 109.5 . . ?
C21A C22A H22F 109.5 . . ?
H22D C22A H22E 109.5 . . ?
H22D C22A H22F 109.5 . . ?
H22E C22A H22F 109.5 . . ?
C21A C24A H24D 109.5 . . ?
C21A C24A H24E 109.5 . . ?
C21A C24A H24F 109.5 . . ?
H24D C24A H24E 109.5 . . ?
H24D C24A H24F 109.5 . . ?
H24E C24A H24F 109.5 . . ?

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
Br1B C4B C3B C2B 177.74(10) . . . . ?
Ni2A O2B C20B C19B -177.88(9) . . . . ?
Ni2A O2B C20B C15B 2.00(18) . . . . ?
Ni2A O1B C1B C6B 1.09(18) . . . . ?
Ni2A O1B C1B C2B -179.14(9) . . . . ?
Ni2A N1B C8B C9B 176.06(10) . . . . ?
Ni2A N1B C8B C13B -2.11(13) . . . . ?
Ni2A N1B C7B C6B 1.39(18) . . . . ?
Ni2A N2B C13B C8B 1.26(13) . . . . ?
Ni2A N2B C13B C12B -176.40(10) . . . . ?
Ni2A N2B C14B C15B 3.82(18) . . . . ?
O2B Ni2A O1B C1B -176.90(11) . . . . ?
O2B Ni2A N2B C13B 175.31(8) . . . . ?
O2B Ni2A N2B C14B -4.02(11) . . . . ?
O2B C20B C19B C25B 3.35(18) . . . . ?
O2B C20B C19B C18B -177.74(12) . . . . ?
O2B C20B C15B C16B 178.31(12) . . . . ?
O2B C20B C15B C14B -3.30(19) . . . . ?
O1B Ni2A O2B C20B -176.88(11) . . . . ?
O1B Ni2A N1B C8B -179.56(8) . . . . ?
O1B Ni2A N1B C7B -1.55(11) . . . . ?
O1B C1B C2B C3B -178.04(12) . . . . ?
N1B Ni2A O1B C1B 0.34(11) . . . . ?
N1B Ni2A N2B C13B -1.97(8) . . . . ?
N1B Ni2A N2B C14B 178.71(11) . . . . ?
N1B C8B C9B C10B -178.70(12) . . . . ?
N1B C8B C13B N2B 0.55(15) . . . . ?
N1B C8B C13B C12B 178.37(11) . . . . ?
N1B C7B C6B C5B -179.39(12) . . . . ?
N1B C7B C6B C1B 0.34(19) . . . . ?
N2B Ni2A O2B C20B 1.22(11) . . . . ?
N2B Ni2A N1B C8B 2.26(8) . . . . ?
N2B Ni2A N1B C7B -179.73(11) . . . . ?
N2B C13B C12B C11B 177.97(12) . . . . ?
C8B N1B C7B C6B 179.25(11) . . . . ?
C8B C9B C10B C11B 0.7(2) . . . . ?
C8B C13B C12B C11B 0.45(19) . . . . ?
C17B C16B C15B C20B 0.15(19) . . . . ?
C17B C16B C15B C14B -178.30(12) . . . . ?
C25B C19B C18B C17B 177.44(13) . . . . ?
C20B C19B C18B C17B -1.4(2) . . . . ?
C20B C15B C14B N2B 0.3(2) . . . . ?
C7B N1B C8B C9B -2.07(19) . . . . ?
C7B N1B C8B C13B 179.77(11) . . . . ?
C7B C6B C5B C4B 179.84(12) . . . . ?
C7B C6B C1B O1B -1.65(19) . . . . ?
C7B C6B C1B C2B 178.58(11) . . . . ?
C19B C20B C15B C16B -1.80(18) . . . . ?
C19B C20B C15B C14B 176.58(12) . . . . ?
C9B C8B C13B N2B -177.74(11) . . . . ?
C9B C8B C13B C12B 0.07(18) . . . . ?
C6B C5B C4B Br1B -177.71(9) . . . . ?
C6B C5B C4B C3B 1.5(2) . . . . ?
C6B C1B C2B C3B 1.74(18) . . . . ?
C5B C6B C1B O1B 178.08(12) . . . . ?
C5B C6B C1B C2B -1.69(17) . . . . ?
C5B C4B C3B C2B -1.5(2) . . . . ?
C13B N2B C14B C15B -175.46(11) . . . . ?
C13B C8B C9B C10B -0.64(19) . . . . ?
C18B C17B C16B C15B 0.88(19) . . . . ?
C18B C17B C21B C23B -68.99(16) . . . . ?
C18B C17B C21B C22B 171.40(13) . . . . ?
C18B C17B C21B C24B 51.28(18) . . . . ?
C16B C17B C18B C19B -0.2(2) . . . . ?
C16B C17B C21B C23B 109.90(15) . . . . ?
C16B C17B C21B C22B -9.71(19) . . . . ?
C16B C17B C21B C24B -129.83(15) . . . . ?
C16B C15B C14B N2B 178.72(12) . . . . ?
C12B C11B C10B C9B -0.2(2) . . . . ?
C15B C20B C19B C25B -176.54(12) . . . . ?
C15B C20B C19B C18B 2.37(18) . . . . ?
C21B C17B C18B C19B 178.74(13) . . . . ?
C21B C17B C16B C15B -178.05(12) . . . . ?
C14B N2B C13B C8B -179.37(11) . . . . ?
C14B N2B C13B C12B 2.97(19) . . . . ?
C10B C11B C12B C13B -0.4(2) . . . . ?
C1B C6B C5B C4B 0.10(18) . . . . ?
C1B C2B C3B C4B -0.2(2) . . . . ?
C28B C25B C19B C20B -61.44(16) . . . . ?
C28B C25B C19B C18B 119.70(14) . . . . ?
C27B C25B C19B C20B 59.06(16) . . . . ?
C27B C25B C19B C18B -119.80(14) . . . . ?
C26B C25B C19B C20B 178.44(13) . . . . ?
C26B C25B C19B C18B -0.4(2) . . . . ?
Ni1A O2A C20A C15A -0.41(18) . . . . ?
Ni1A O2A C20A C19A 179.67(9) . . . . ?
Ni1A O1A C1A C6A 0.15(18) . . . . ?
Ni1A O1A C1A C2A -179.80(9) . . . . ?
Ni1A N1A C8A C9A 177.92(11) . . . . ?
Ni1A N1A C8A C13A -0.92(13) . . . . ?
Ni1A N1A C7A C6A 0.34(18) . . . . ?
Ni1A N2A C13A C8A 2.79(13) . . . . ?
Ni1A N2A C13A C12A -175.43(10) . . . . ?
Ni1A N2A C14A C15A 4.66(18) . . . . ?
O2A Ni1A O1A C1A -177.37(11) . . . . ?
O2A Ni1A N2A C13A 175.94(8) . . . . ?
O2A Ni1A N2A C14A -6.36(11) . . . . ?
O2A C20A C15A C16A 178.04(12) . . . . ?
O2A C20A C15A C14A -3.45(19) . . . . ?
O2A C20A C19A C25A 1.55(18) . . . . ?
O2A C20A C19A C18A -178.82(12) . . . . ?
O1A Ni1A O2A C20A -173.95(11) . . . . ?
O1A Ni1A N1A C8A -179.59(8) . . . . ?
O1A Ni1A N1A C7A -1.43(11) . . . . ?
O1A C1A C6A C5A 178.30(12) . . . . ?
O1A C1A C6A C7A -1.75(19) . . . . ?
O1A C1A C2A C3A -178.79(12) . . . . ?
N1A Ni1A O1A C1A 1.19(11) . . . . ?
N1A Ni1A N2A C13A -2.65(8) . . . . ?
N1A Ni1A N2A C14A 175.05(11) . . . . ?
N1A C8A C9A C10A -178.16(13) . . . . ?
N1A C8A C13A N2A -1.19(15) . . . . ?
N1A C8A C13A C12A 177.14(11) . . . . ?
N1A C7A C6A C5A -178.56(12) . . . . ?
N1A C7A C6A C1A 1.48(19) . . . . ?
N2A Ni1A O2A C20A 4.43(11) . . . . ?
N2A Ni1A N1A C8A 1.99(8) . . . . ?
N2A Ni1A N1A C7A -179.84(11) . . . . ?
N2A C13A C12A C11A 179.86(12) . . . . ?
C8A N1A C7A C6A 178.37(11) . . . . ?
C8A C9A C10A C11A 0.6(2) . . . . ?
C8A C13A C12A C11A 1.74(19) . . . . ?
C20A C15A C16A C17A 1.0(2) . . . . ?
C20A C15A C14A N2A 1.2(2) . . . . ?
C20A C19A C25A C27A 61.02(16) . . . . ?
C20A C19A C25A C26A -179.10(12) . . . . ?
C20A C19A C25A C28A -59.29(16) . . . . ?
C20A C19A C18A C17A 0.6(2) . . . . ?
C15A C20A C19A C25A -178.37(12) . . . . ?
C15A C20A C19A C18A 1.26(18) . . . . ?
C9A C8A C13A N2A 179.89(11) . . . . ?
C9A C8A C13A C12A -1.78(19) . . . . ?
C19A C20A C15A C16A -2.05(18) . . . . ?
C19A C20A C15A C14A 176.47(12) . . . . ?
C13A N2A C14A C15A -177.80(12) . . . . ?
C13A C8A C9A C10A 0.6(2) . . . . ?
C12A C11A C10A C9A -0.6(2) . . . . ?
C7A N1A C8A C9A -0.35(19) . . . . ?
C7A N1A C8A C13A -179.19(11) . . . . ?
C1A C2A C3A C4A 0.3(2) . . . . ?
C6A C5A C4A Br1A -178.32(9) . . . . ?
C6A C5A C4A C3A 0.8(2) . . . . ?
C6A C1A C2A C3A 1.26(19) . . . . ?
C25A C19A C18A C17A -179.80(13) . . . . ?
C10A C11A C12A C13A -0.6(2) . . . . ?
C18A C17A C16A C15A 0.8(2) . . . . ?
C18A C17A C21A C23A 65.57(18) . . . . ?
C18A C17A C21A C22A -174.69(14) . . . . ?
C18A C17A C21A C24A -54.3(2) . . . . ?
C18A C19A C25A C27A -118.60(14) . . . . ?
C18A C19A C25A C26A 1.28(19) . . . . ?
C18A C19A C25A C28A 121.10(14) . . . . ?
C2A C1A C6A C5A -1.75(17) . . . . ?
C2A C1A C6A C7A 178.20(12) . . . . ?
C2A C3A C4A Br1A 177.81(10) . . . . ?
C2A C3A C4A C5A -1.4(2) . . . . ?
C16A C17A C18A C19A -1.6(2) . . . . ?
C16A C17A C21A C23A -113.71(16) . . . . ?
C16A C17A C21A C22A 6.0(2) . . . . ?
C16A C17A C21A C24A 126.44(17) . . . . ?
C16A C15A C14A N2A 179.76(12) . . . . ?
C4A C5A C6A C7A -179.21(12) . . . . ?
C4A C5A C6A C1A 0.74(19) . . . . ?
C14A N2A C13A C8A -175.04(11) . . . . ?
C14A N2A C13A C12A 6.74(19) . . . . ?
C14A C15A C16A C17A -177.57(13) . . . . ?
C21A C17A C18A C19A 179.05(14) . . . . ?
C21A C17A C16A C15A -179.91(13) . . . . ?


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: THF'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ditbu-pinacolboran-ni_bb118
_database_code_depnum_ccdc_archive 'CCDC 1053745'


_audit_update_record             
;
2016-02-15 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT112_I                   
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem. a/2 95 %Fit  
RESPONSE: After revision of a full platon addsymm-report and careful
 re-evaluation of the reflection-data additional symmetry-elements could be
 ruled out.
;
_publcif_datablock.id            {79b186f7-5d37-449c-a2de-f7c74bd86d74}

_audit_creation_date             2015-03-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H41 B N2 Ni O4'
_chemical_formula_sum            'C34 H41 B N2 Ni O4'
_chemical_formula_weight         611.21
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.46870(10)
_cell_length_b                   24.9127(2)
_cell_length_c                   17.5423(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.7530(10)
_cell_angle_gamma                90
_cell_volume                     6315.90(10)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16107
_cell_measurement_temperature    100.1(10)
_cell_measurement_theta_max      27.547
_cell_measurement_theta_min      2.325
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.654
_exptl_absorpt_correction_T_max  0.4313
_exptl_absorpt_correction_T_min  0.3865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2013/2 (Bruker,2013) was used for absorption correction.
wR2(int) was 0.1249 before and 0.0501 after correction.
The Ratio of minimum to maximum transmission is 0.8961.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.268
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.084
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            105742
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.525
_diffrn_reflns_theta_min         1.421
_diffrn_ambient_temperature      100.1(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11096
_reflns_number_total             15108
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     816
_refine_ls_number_reflns         15108
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+4.1276P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.1025
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Ni1A Ni 0.11738(2) 0.51803(2) 0.41448(2) 0.01717(6) Uani 1 1 d . . . . .
O1A O 0.17998(8) 0.45600(5) 0.39305(7) 0.0195(3) Uani 1 1 d . . . . .
O2A O 0.11850(9) 0.52853(5) 0.31134(7) 0.0228(3) Uani 1 1 d . . . . .
O3A O 0.27567(9) 0.27701(5) 0.66209(7) 0.0231(3) Uani 1 1 d . . . . .
O4A O 0.32693(9) 0.23579(5) 0.55530(7) 0.0253(3) Uani 1 1 d . . . . .
N1A N 0.12007(10) 0.50751(6) 0.51954(8) 0.0176(3) Uani 1 1 d . . . . .
N2A N 0.05136(10) 0.58002(6) 0.43263(9) 0.0188(3) Uani 1 1 d . . . . .
C1A C 0.20248(12) 0.41744(7) 0.43975(10) 0.0171(4) Uani 1 1 d . . . . .
C2A C 0.23896(12) 0.36954(7) 0.40939(10) 0.0192(4) Uani 1 1 d . . . . .
H2A H 0.2459 0.3668 0.3571 0.023 Uiso 1 1 calc R . . . .
C3A C 0.26409(12) 0.32736(7) 0.45557(10) 0.0197(4) Uani 1 1 d . . . . .
H3A H 0.2875 0.2965 0.4337 0.024 Uiso 1 1 calc R . . . .
C4A C 0.25573(13) 0.32889(7) 0.53574(10) 0.0198(4) Uani 1 1 d . . . . .
C5A C 0.22140(12) 0.37560(7) 0.56636(10) 0.0190(4) Uani 1 1 d . . . . .
H5A H 0.2161 0.3778 0.6189 0.023 Uiso 1 1 calc R . . . .
C6A C 0.19405(12) 0.42027(7) 0.52056(10) 0.0180(4) Uani 1 1 d . . . . .
C7A C 0.15648(12) 0.46621(7) 0.55597(10) 0.0183(4) Uani 1 1 d . . . . .
H7A H 0.1579 0.4669 0.6090 0.022 Uiso 1 1 calc R . . . .
C8A C 0.07985(12) 0.55040(7) 0.55947(10) 0.0189(4) Uani 1 1 d . . . . .
C9A C 0.07332(13) 0.55460(7) 0.63820(11) 0.0217(4) Uani 1 1 d . . . . .
H9A H 0.0970 0.5277 0.6703 0.026 Uiso 1 1 calc R . . . .
C10A C 0.03127(13) 0.59927(8) 0.66825(11) 0.0240(4) Uani 1 1 d . . . . .
H10A H 0.0264 0.6021 0.7208 0.029 Uiso 1 1 calc R . . . .
C11A C -0.00360(13) 0.63979(8) 0.62083(11) 0.0241(4) Uani 1 1 d . . . . .
H11A H -0.0309 0.6698 0.6419 0.029 Uiso 1 1 calc R . . . .
C12A C 0.00195(13) 0.63594(8) 0.54261(11) 0.0227(4) Uani 1 1 d . . . . .
H12A H -0.0214 0.6632 0.5110 0.027 Uiso 1 1 calc R . . . .
C13A C 0.04285(12) 0.59091(7) 0.51166(10) 0.0190(4) Uani 1 1 d . . . . .
C14A C 0.01023(13) 0.61009(7) 0.37990(11) 0.0214(4) Uani 1 1 d . . . . .
H14A H -0.0243 0.6390 0.3964 0.026 Uiso 1 1 calc R . . . .
C15A C 0.01361(14) 0.60264(8) 0.29999(11) 0.0236(4) Uani 1 1 d . . . . .
C16A C -0.04148(15) 0.63645(8) 0.25080(12) 0.0319(5) Uani 1 1 d . . . . .
H16A H -0.0781 0.6627 0.2721 0.038 Uiso 1 1 calc R . . . .
C17A C -0.04220(17) 0.63154(9) 0.17308(13) 0.0378(6) Uani 1 1 d . . . . .
C18A C 0.01884(16) 0.59300(9) 0.14366(12) 0.0344(5) Uani 1 1 d . . . . .
H18A H 0.0215 0.5907 0.0909 0.041 Uiso 1 1 calc R . . . .
C19A C 0.07461(14) 0.55872(8) 0.18716(11) 0.0263(4) Uani 1 1 d . . . . .
C20A C 0.07053(13) 0.56233(7) 0.26875(11) 0.0220(4) Uani 1 1 d . . . . .
C25A C 0.13683(15) 0.51675(8) 0.15161(12) 0.0301(5) Uani 1 1 d . . . . .
C26A C 0.10264(18) 0.46004(9) 0.17047(13) 0.0397(6) Uani 1 1 d . . . . .
H26A H 0.1081 0.4545 0.2247 0.060 Uiso 1 1 calc GR . . . .
H26B H 0.1394 0.4339 0.1455 0.060 Uiso 1 1 calc GR . . . .
H26C H 0.0390 0.4563 0.1530 0.060 Uiso 1 1 calc GR . . . .
C27A C 0.23790(16) 0.52319(11) 0.18140(13) 0.0431(6) Uani 1 1 d . . . . .
H27A H 0.2583 0.5591 0.1719 0.065 Uiso 1 1 calc GR . . . .
H27B H 0.2762 0.4982 0.1556 0.065 Uiso 1 1 calc GR . . . .
H27C H 0.2423 0.5162 0.2353 0.065 Uiso 1 1 calc GR . . . .
C28A C 0.13545(18) 0.52184(10) 0.06431(12) 0.0408(6) Uani 1 1 d . . . . .
H28A H 0.0735 0.5166 0.0436 0.061 Uiso 1 1 calc GR . . . .
H28B H 0.1754 0.4952 0.0440 0.061 Uiso 1 1 calc GR . . . .
H28C H 0.1566 0.5569 0.0507 0.061 Uiso 1 1 calc GR . . . .
C29A C 0.36390(14) 0.20427(8) 0.61982(12) 0.0261(4) Uani 1 1 d . . . . .
C30A C 0.30226(13) 0.22265(7) 0.68547(11) 0.0227(4) Uani 1 1 d . . . . .
C31A C 0.35675(17) 0.14510(8) 0.59924(13) 0.0365(5) Uani 1 1 d . . . . .
H31A H 0.2941 0.1367 0.5831 0.055 Uiso 1 1 calc GR . . . .
H31B H 0.3748 0.1238 0.6431 0.055 Uiso 1 1 calc GR . . . .
H31C H 0.3969 0.1374 0.5586 0.055 Uiso 1 1 calc GR . . . .
C32A C 0.46491(15) 0.22037(10) 0.63259(15) 0.0411(6) Uani 1 1 d . . . . .
H32A H 0.4965 0.2153 0.5862 0.062 Uiso 1 1 calc GR . . . .
H32B H 0.4934 0.1985 0.6722 0.062 Uiso 1 1 calc GR . . . .
H32C H 0.4686 0.2574 0.6474 0.062 Uiso 1 1 calc GR . . . .
C33A C 0.21335(15) 0.19061(9) 0.68964(12) 0.0318(5) Uani 1 1 d . . . . .
H33A H 0.1740 0.2074 0.7252 0.048 Uiso 1 1 calc GR . . . .
H33B H 0.2277 0.1547 0.7063 0.048 Uiso 1 1 calc GR . . . .
H33C H 0.1822 0.1895 0.6401 0.048 Uiso 1 1 calc GR . . . .
C34A C 0.35208(15) 0.22612(8) 0.76331(11) 0.0304(5) Uani 1 1 d . . . . .
H34A H 0.4018 0.2515 0.7615 0.046 Uiso 1 1 calc GR . . . .
H34B H 0.3765 0.1915 0.7773 0.046 Uiso 1 1 calc GR . . . .
H34C H 0.3095 0.2375 0.8003 0.046 Uiso 1 1 calc GR . . . .
C221 C -0.1102(3) 0.66403(18) 0.1188(3) 0.0256(9) Uani 0.7149 1 d . . P A 1
C222 C -0.2085(2) 0.66733(14) 0.14896(19) 0.0394(8) Uani 0.7149 1 d . . P A 1
H22A H -0.2347 0.6320 0.1507 0.059 Uiso 0.7149 1 calc GR . P A 1
H22B H -0.2466 0.6895 0.1156 0.059 Uiso 0.7149 1 calc GR . P A 1
H22C H -0.2054 0.6825 0.1993 0.059 Uiso 0.7149 1 calc GR . P A 1
C223 C -0.1212(4) 0.6416(3) 0.0379(2) 0.0389(11) Uani 0.7149 1 d . . P A 1
H22D H -0.0620 0.6411 0.0154 0.058 Uiso 0.7149 1 calc GR . P A 1
H22E H -0.1631 0.6639 0.0079 0.058 Uiso 0.7149 1 calc GR . P A 1
H22F H -0.1453 0.6058 0.0396 0.058 Uiso 0.7149 1 calc GR . P A 1
C224 C -0.0701(3) 0.72058(14) 0.1168(2) 0.0500(10) Uani 0.7149 1 d . . P A 1
H22G H -0.0635 0.7345 0.1678 0.075 Uiso 0.7149 1 calc GR . P A 1
H22H H -0.1108 0.7433 0.0865 0.075 Uiso 0.7149 1 calc GR . P A 1
H22I H -0.0105 0.7195 0.0949 0.075 Uiso 0.7149 1 calc GR . P A 1
B1A B 0.28601(15) 0.28037(8) 0.58522(12) 0.0205(4) Uani 1 1 d . . . . .
C21A C -0.0757(9) 0.6788(4) 0.1218(7) 0.031(2) Uani 0.2851 1 d . . P A 2
C22A C -0.1270(7) 0.7209(4) 0.1659(5) 0.046(2) Uani 0.2851 1 d . . P A 2
H22J H -0.1733 0.7038 0.1949 0.070 Uiso 0.2851 1 calc GR . P A 2
H22K H -0.1560 0.7460 0.1309 0.070 Uiso 0.2851 1 calc GR . P A 2
H22L H -0.0840 0.7395 0.2000 0.070 Uiso 0.2851 1 calc GR . P A 2
C23A C -0.1411(12) 0.6462(6) 0.0711(8) 0.061(4) Uani 0.2851 1 d . . P A 2
H23A H -0.1064 0.6226 0.0401 0.091 Uiso 0.2851 1 calc GR . P A 2
H23B H -0.1779 0.6699 0.0388 0.091 Uiso 0.2851 1 calc GR . P A 2
H23C H -0.1809 0.6255 0.1019 0.091 Uiso 0.2851 1 calc GR . P A 2
C24A C -0.0064(6) 0.7076(3) 0.0716(4) 0.0335(18) Uani 0.2851 1 d . . P A 2
H24A H 0.0374 0.7272 0.1036 0.050 Uiso 0.2851 1 calc GR . P A 2
H24B H -0.0391 0.7319 0.0376 0.050 Uiso 0.2851 1 calc GR . P A 2
H24C H 0.0257 0.6815 0.0425 0.050 Uiso 0.2851 1 calc GR . P A 2
Ni1B Ni 0.62453(2) 0.50908(2) 0.41156(2) 0.01629(6) Uani 1 1 d . . . B 2
O1B O 0.68621(8) 0.44625(5) 0.39135(7) 0.0187(3) Uani 1 1 d . . . B 2
O2B O 0.62673(9) 0.51873(5) 0.30801(7) 0.0211(3) Uani 1 1 d . . . B 2
O3B O 0.77392(9) 0.27215(5) 0.66624(7) 0.0227(3) Uani 1 1 d . . . B 2
O4B O 0.83157(9) 0.22766(5) 0.56454(7) 0.0224(3) Uani 1 1 d . . . B 2
N1B N 0.62673(10) 0.49933(6) 0.51676(8) 0.0174(3) Uani 1 1 d . . . B 2
N2B N 0.56026(10) 0.57177(6) 0.42862(8) 0.0175(3) Uani 1 1 d . . . B 2
C1B C 0.70860(12) 0.40815(7) 0.43891(10) 0.0175(4) Uani 1 1 d . . . B 2
C2B C 0.74527(12) 0.35981(7) 0.40999(10) 0.0190(4) Uani 1 1 d . . . B 2
H2B H 0.7520 0.3563 0.3578 0.023 Uiso 1 1 calc R . . B 2
C3B C 0.77083(12) 0.31839(7) 0.45744(10) 0.0195(4) Uani 1 1 d . . . B 2
H3B H 0.7956 0.2876 0.4366 0.023 Uiso 1 1 calc R . . B 2
C4B C 0.76083(12) 0.32074(7) 0.53763(10) 0.0191(4) Uani 1 1 d . . . B 2
C5B C 0.72583(12) 0.36775(7) 0.56639(10) 0.0194(4) Uani 1 1 d . . . B 2
H5B H 0.7194 0.3705 0.6187 0.023 Uiso 1 1 calc R . . B 2
C6B C 0.69942(12) 0.41172(7) 0.51957(10) 0.0181(4) Uani 1 1 d . . . B 2
C7B C 0.66195(12) 0.45800(7) 0.55390(10) 0.0176(4) Uani 1 1 d . . . B 2
H7B H 0.6625 0.4590 0.6069 0.021 Uiso 1 1 calc R . . B 2
C8B C 0.58656(12) 0.54268(7) 0.55594(10) 0.0177(4) Uani 1 1 d . . . B 2
C9B C 0.57978(13) 0.54732(7) 0.63471(10) 0.0209(4) Uani 1 1 d . . . B 2
H9B H 0.6033 0.5206 0.6672 0.025 Uiso 1 1 calc R . . B 2
C10B C 0.53762(13) 0.59219(8) 0.66406(11) 0.0221(4) Uani 1 1 d . . . B 2
H10B H 0.5324 0.5954 0.7165 0.026 Uiso 1 1 calc R . . B 2
C11B C 0.50301(13) 0.63243(8) 0.61583(11) 0.0217(4) Uani 1 1 d . . . B 2
H11B H 0.4751 0.6624 0.6364 0.026 Uiso 1 1 calc R . . B 2
C12B C 0.50952(12) 0.62838(7) 0.53771(10) 0.0198(4) Uani 1 1 d . . . B 2
H12B H 0.4867 0.6556 0.5058 0.024 Uiso 1 1 calc R . . B 2
C13B C 0.55066(12) 0.58310(7) 0.50735(10) 0.0175(4) Uani 1 1 d . . . B 2
C14B C 0.52265(12) 0.60294(7) 0.37549(10) 0.0190(4) Uani 1 1 d . . . B 2
H14B H 0.4883 0.6320 0.3916 0.023 Uiso 1 1 calc R . . B 2
C15B C 0.52968(13) 0.59628(7) 0.29568(10) 0.0193(4) Uani 1 1 d . . . B 2
C16B C 0.48179(13) 0.63326(7) 0.24614(11) 0.0217(4) Uani 1 1 d . . . B 2
H16B H 0.4455 0.6598 0.2670 0.026 Uiso 1 1 calc R . . B 2
C17B C 0.48782(13) 0.63070(7) 0.16878(11) 0.0225(4) Uani 1 1 d . . . B 2
C18B C 0.54424(13) 0.58969(7) 0.13990(11) 0.0230(4) Uani 1 1 d . . . B 2
H18B H 0.5496 0.5882 0.0873 0.028 Uiso 1 1 calc R . . B 2
C19B C 0.59181(13) 0.55189(7) 0.18365(11) 0.0208(4) Uani 1 1 d . . . B 2
C20B C 0.58403(13) 0.55460(7) 0.26513(10) 0.0191(4) Uani 1 1 d . . . B 2
C21B C 0.43810(14) 0.66967(8) 0.11256(11) 0.0258(4) Uani 1 1 d . . . B 2
C22B C 0.37611(17) 0.70867(10) 0.15384(13) 0.0428(6) Uani 1 1 d . . . B 2
H22M H 0.3294 0.6889 0.1789 0.064 Uiso 1 1 calc GR . . B 2
H22N H 0.3472 0.7330 0.1175 0.064 Uiso 1 1 calc GR . . B 2
H22O H 0.4128 0.7286 0.1910 0.064 Uiso 1 1 calc GR . . B 2
C23B C 0.37888(16) 0.63815(9) 0.05265(13) 0.0392(6) Uani 1 1 d . . . B 2
H23D H 0.4179 0.6146 0.0252 0.059 Uiso 1 1 calc GR . . B 2
H23E H 0.3484 0.6628 0.0177 0.059 Uiso 1 1 calc GR . . B 2
H23F H 0.3334 0.6174 0.0777 0.059 Uiso 1 1 calc GR . . B 2
C24B C 0.50953(15) 0.70289(8) 0.07141(11) 0.0298(5) Uani 1 1 d . . . B 2
H24D H 0.5455 0.7238 0.1080 0.045 Uiso 1 1 calc GR . . B 2
H24E H 0.4783 0.7264 0.0353 0.045 Uiso 1 1 calc GR . . B 2
H24F H 0.5497 0.6793 0.0451 0.045 Uiso 1 1 calc GR . . B 2
C25B C 0.64766(15) 0.50678(8) 0.14802(11) 0.0255(4) Uani 1 1 d . . . B 2
C26B C 0.60242(17) 0.45233(8) 0.16508(12) 0.0344(5) Uani 1 1 d . . . B 2
H26D H 0.6064 0.4459 0.2191 0.052 Uiso 1 1 calc GR . . B 2
H26E H 0.6341 0.4243 0.1394 0.052 Uiso 1 1 calc GR . . B 2
H26F H 0.5386 0.4530 0.1474 0.052 Uiso 1 1 calc GR . . B 2
C27B C 0.74880(15) 0.50630(9) 0.17999(12) 0.0341(5) Uani 1 1 d . . . B 2
H27D H 0.7768 0.5405 0.1709 0.051 Uiso 1 1 calc GR . . B 2
H27E H 0.7825 0.4787 0.1551 0.051 Uiso 1 1 calc GR . . B 2
H27F H 0.7501 0.4994 0.2339 0.051 Uiso 1 1 calc GR . . B 2
C28B C 0.64964(17) 0.51250(9) 0.06090(12) 0.0339(5) Uani 1 1 d . . . B 2
H28D H 0.5876 0.5115 0.0390 0.051 Uiso 1 1 calc GR . . B 2
H28E H 0.6847 0.4835 0.0407 0.051 Uiso 1 1 calc GR . . B 2
H28F H 0.6779 0.5461 0.0486 0.051 Uiso 1 1 calc GR . . B 2
C29B C 0.86296(13) 0.19714(8) 0.63222(11) 0.0227(4) Uani 1 1 d . . . B 2
C30B C 0.79777(13) 0.21847(7) 0.69398(10) 0.0203(4) Uani 1 1 d . . . B 2
C31B C 0.85342(15) 0.13780(8) 0.61443(12) 0.0305(5) Uani 1 1 d . . . B 2
H31D H 0.7916 0.1305 0.5950 0.046 Uiso 1 1 calc GR . . B 2
H31E H 0.8661 0.1174 0.6601 0.046 Uiso 1 1 calc GR . . B 2
H31F H 0.8965 0.1280 0.5769 0.046 Uiso 1 1 calc GR . . B 2
C32B C 0.96420(14) 0.21187(9) 0.64900(12) 0.0319(5) Uani 1 1 d . . . B 2
H32D H 0.9986 0.2053 0.6045 0.048 Uiso 1 1 calc GR . . B 2
H32E H 0.9890 0.1904 0.6906 0.048 Uiso 1 1 calc GR . . B 2
H32F H 0.9687 0.2491 0.6625 0.048 Uiso 1 1 calc GR . . B 2
C33B C 0.70785(13) 0.18707(8) 0.69598(12) 0.0274(4) Uani 1 1 d . . . B 2
H33D H 0.6659 0.2055 0.7277 0.041 Uiso 1 1 calc GR . . B 2
H33E H 0.7203 0.1519 0.7164 0.041 Uiso 1 1 calc GR . . B 2
H33F H 0.6806 0.1840 0.6452 0.041 Uiso 1 1 calc GR . . B 2
C34B C 0.84248(14) 0.22442(8) 0.77338(11) 0.0250(4) Uani 1 1 d . . . B 2
H34D H 0.8940 0.2486 0.7718 0.037 Uiso 1 1 calc GR . . B 2
H34E H 0.8638 0.1900 0.7915 0.037 Uiso 1 1 calc GR . . B 2
H34F H 0.7980 0.2384 0.8071 0.037 Uiso 1 1 calc GR . . B 2
B1B B 0.78930(14) 0.27316(8) 0.58983(12) 0.0198(4) Uani 1 1 d . . . B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Ni1A O1A 1.8391(12) . ?
Ni1A O2A 1.8288(13) . ?
Ni1A N1A 1.8602(15) . ?
Ni1A N2A 1.8515(15) . ?
O1A C1A 1.294(2) . ?
O2A C20A 1.303(2) . ?
O3A C30A 1.461(2) . ?
O3A B1A 1.366(2) . ?
O4A C29A 1.458(2) . ?
O4A B1A 1.375(2) . ?
N1A C7A 1.309(2) . ?
N1A C8A 1.418(2) . ?
N2A C13A 1.424(2) . ?
N2A C14A 1.311(2) . ?
C1A C2A 1.419(2) . ?
C1A C6A 1.430(2) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.366(2) . ?
C3A H3A 0.9300 . ?
C3A C4A 1.418(2) . ?
C4A C5A 1.384(3) . ?
C4A B1A 1.539(3) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.418(2) . ?
C6A C7A 1.423(3) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.393(3) . ?
C8A C13A 1.402(3) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.385(3) . ?
C10A H10A 0.9300 . ?
C10A C11A 1.388(3) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.382(3) . ?
C12A H12A 0.9300 . ?
C12A C13A 1.391(3) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.417(3) . ?
C15A C16A 1.422(3) . ?
C15A C20A 1.425(3) . ?
C16A H16A 0.9300 . ?
C16A C17A 1.368(3) . ?
C17A C18A 1.418(3) . ?
C17A C221 1.562(5) . ?
C17A C21A 1.545(12) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.380(3) . ?
C19A C20A 1.438(3) . ?
C19A C25A 1.532(3) . ?
C25A C26A 1.538(3) . ?
C25A C27A 1.538(3) . ?
C25A C28A 1.536(3) . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
C29A C30A 1.559(3) . ?
C29A C31A 1.520(3) . ?
C29A C32A 1.522(3) . ?
C30A C33A 1.519(3) . ?
C30A C34A 1.516(3) . ?
C31A H31A 0.9600 . ?
C31A H31B 0.9600 . ?
C31A H31C 0.9600 . ?
C32A H32A 0.9600 . ?
C32A H32B 0.9600 . ?
C32A H32C 0.9600 . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C221 C222 1.544(6) . ?
C221 C223 1.525(6) . ?
C221 C224 1.525(5) . ?
C222 H22A 0.9600 . ?
C222 H22B 0.9600 . ?
C222 H22C 0.9600 . ?
C223 H22D 0.9600 . ?
C223 H22E 0.9600 . ?
C223 H22F 0.9600 . ?
C224 H22G 0.9600 . ?
C224 H22H 0.9600 . ?
C224 H22I 0.9600 . ?
C21A C22A 1.518(15) . ?
C21A C23A 1.504(17) . ?
C21A C24A 1.542(14) . ?
C22A H22J 0.9600 . ?
C22A H22K 0.9600 . ?
C22A H22L 0.9600 . ?
C23A H23A 0.9600 . ?
C23A H23B 0.9600 . ?
C23A H23C 0.9600 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
Ni1B O1B 1.8444(12) . ?
Ni1B O2B 1.8341(13) . ?
Ni1B N1B 1.8601(15) . ?
Ni1B N2B 1.8495(15) . ?
O1B C1B 1.295(2) . ?
O2B C20B 1.304(2) . ?
O3B C30B 1.459(2) . ?
O3B B1B 1.370(2) . ?
O4B C29B 1.464(2) . ?
O4B B1B 1.372(2) . ?
N1B C7B 1.308(2) . ?
N1B C8B 1.419(2) . ?
N2B C13B 1.423(2) . ?
N2B C14B 1.311(2) . ?
C1B C2B 1.419(2) . ?
C1B C6B 1.430(2) . ?
C2B H2B 0.9300 . ?
C2B C3B 1.366(2) . ?
C3B H3B 0.9300 . ?
C3B C4B 1.422(2) . ?
C4B C5B 1.381(3) . ?
C4B B1B 1.542(3) . ?
C5B H5B 0.9300 . ?
C5B C6B 1.411(2) . ?
C6B C7B 1.420(3) . ?
C7B H7B 0.9300 . ?
C8B C9B 1.395(2) . ?
C8B C13B 1.403(2) . ?
C9B H9B 0.9300 . ?
C9B C10B 1.384(3) . ?
C10B H10B 0.9300 . ?
C10B C11B 1.390(3) . ?
C11B H11B 0.9300 . ?
C11B C12B 1.382(3) . ?
C12B H12B 0.9300 . ?
C12B C13B 1.393(2) . ?
C14B H14B 0.9300 . ?
C14B C15B 1.418(2) . ?
C15B C16B 1.423(2) . ?
C15B C20B 1.423(3) . ?
C16B H16B 0.9300 . ?
C16B C17B 1.366(3) . ?
C17B C18B 1.416(3) . ?
C17B C21B 1.538(3) . ?
C18B H18B 0.9300 . ?
C18B C19B 1.378(3) . ?
C19B C20B 1.441(2) . ?
C19B C25B 1.535(3) . ?
C21B C22B 1.528(3) . ?
C21B C23B 1.539(3) . ?
C21B C24B 1.532(3) . ?
C22B H22M 0.9600 . ?
C22B H22N 0.9600 . ?
C22B H22O 0.9600 . ?
C23B H23D 0.9600 . ?
C23B H23E 0.9600 . ?
C23B H23F 0.9600 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C25B C26B 1.542(3) . ?
C25B C27B 1.542(3) . ?
C25B C28B 1.537(3) . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
C29B C30B 1.563(3) . ?
C29B C31B 1.516(3) . ?
C29B C32B 1.525(3) . ?
C30B C33B 1.520(3) . ?
C30B C34B 1.515(3) . ?
C31B H31D 0.9600 . ?
C31B H31E 0.9600 . ?
C31B H31F 0.9600 . ?
C32B H32D 0.9600 . ?
C32B H32E 0.9600 . ?
C32B H32F 0.9600 . ?
C33B H33D 0.9600 . ?
C33B H33E 0.9600 . ?
C33B H33F 0.9600 . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 0.9600 . ?

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
O1A Ni1A N1A 95.57(6) . . ?
O1A Ni1A N2A 177.74(6) . . ?
O2A Ni1A O1A 83.69(6) . . ?
O2A Ni1A N1A 178.29(6) . . ?
O2A Ni1A N2A 94.59(6) . . ?
N2A Ni1A N1A 86.19(7) . . ?
C1A O1A Ni1A 127.29(12) . . ?
C20A O2A Ni1A 129.03(12) . . ?
B1A O3A C30A 107.10(14) . . ?
B1A O4A C29A 106.70(15) . . ?
C7A N1A Ni1A 125.69(13) . . ?
C7A N1A C8A 121.10(16) . . ?
C8A N1A Ni1A 113.19(12) . . ?
C13A N2A Ni1A 113.32(12) . . ?
C14A N2A Ni1A 125.15(13) . . ?
C14A N2A C13A 121.38(16) . . ?
O1A C1A C2A 118.26(16) . . ?
O1A C1A C6A 124.06(16) . . ?
C2A C1A C6A 117.68(16) . . ?
C1A C2A H2A 119.4 . . ?
C3A C2A C1A 121.18(17) . . ?
C3A C2A H2A 119.4 . . ?
C2A C3A H3A 118.8 . . ?
C2A C3A C4A 122.33(17) . . ?
C4A C3A H3A 118.8 . . ?
C3A C4A B1A 120.17(17) . . ?
C5A C4A C3A 117.19(17) . . ?
C5A C4A B1A 122.63(17) . . ?
C4A C5A H5A 118.8 . . ?
C4A C5A C6A 122.39(17) . . ?
C6A C5A H5A 118.8 . . ?
C5A C6A C1A 119.22(16) . . ?
C5A C6A C7A 119.09(16) . . ?
C7A C6A C1A 121.66(16) . . ?
N1A C7A C6A 124.94(17) . . ?
N1A C7A H7A 117.5 . . ?
C6A C7A H7A 117.5 . . ?
C9A C8A N1A 126.55(17) . . ?
C9A C8A C13A 119.81(17) . . ?
C13A C8A N1A 113.63(16) . . ?
C8A C9A H9A 120.3 . . ?
C10A C9A C8A 119.33(18) . . ?
C10A C9A H9A 120.3 . . ?
C9A C10A H10A 119.7 . . ?
C9A C10A C11A 120.68(18) . . ?
C11A C10A H10A 119.7 . . ?
C10A C11A H11A 119.7 . . ?
C12A C11A C10A 120.54(18) . . ?
C12A C11A H11A 119.7 . . ?
C11A C12A H12A 120.3 . . ?
C11A C12A C13A 119.32(18) . . ?
C13A C12A H12A 120.3 . . ?
C8A C13A N2A 113.40(16) . . ?
C12A C13A N2A 126.30(17) . . ?
C12A C13A C8A 120.30(17) . . ?
N2A C14A H14A 117.0 . . ?
N2A C14A C15A 125.95(17) . . ?
C15A C14A H14A 117.0 . . ?
C14A C15A C16A 118.52(18) . . ?
C14A C15A C20A 121.39(17) . . ?
C16A C15A C20A 120.09(18) . . ?
C15A C16A H16A 119.0 . . ?
C17A C16A C15A 121.91(19) . . ?
C17A C16A H16A 119.0 . . ?
C16A C17A C18A 116.62(19) . . ?
C16A C17A C221 122.4(2) . . ?
C16A C17A C21A 120.0(5) . . ?
C18A C17A C221 120.9(2) . . ?
C18A C17A C21A 119.1(5) . . ?
C17A C18A H18A 117.4 . . ?
C19A C18A C17A 125.1(2) . . ?
C19A C18A H18A 117.4 . . ?
C18A C19A C20A 117.44(18) . . ?
C18A C19A C25A 122.46(18) . . ?
C20A C19A C25A 120.06(17) . . ?
O2A C20A C15A 122.44(17) . . ?
O2A C20A C19A 118.94(17) . . ?
C15A C20A C19A 118.62(17) . . ?
C19A C25A C26A 109.75(17) . . ?
C19A C25A C27A 110.99(19) . . ?
C19A C25A C28A 111.71(17) . . ?
C27A C25A C26A 109.46(18) . . ?
C28A C25A C26A 107.55(18) . . ?
C28A C25A C27A 107.27(18) . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25A C28A H28A 109.5 . . ?
C25A C28A H28B 109.5 . . ?
C25A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
O4A C29A C30A 102.34(14) . . ?
O4A C29A C31A 108.64(16) . . ?
O4A C29A C32A 106.63(17) . . ?
C31A C29A C30A 115.19(18) . . ?
C31A C29A C32A 110.15(18) . . ?
C32A C29A C30A 113.16(17) . . ?
O3A C30A C29A 102.54(14) . . ?
O3A C30A C33A 106.77(15) . . ?
O3A C30A C34A 107.91(15) . . ?
C33A C30A C29A 113.40(16) . . ?
C34A C30A C29A 114.71(17) . . ?
C34A C30A C33A 110.72(17) . . ?
C29A C31A H31A 109.5 . . ?
C29A C31A H31B 109.5 . . ?
C29A C31A H31C 109.5 . . ?
H31A C31A H31B 109.5 . . ?
H31A C31A H31C 109.5 . . ?
H31B C31A H31C 109.5 . . ?
C29A C32A H32A 109.5 . . ?
C29A C32A H32B 109.5 . . ?
C29A C32A H32C 109.5 . . ?
H32A C32A H32B 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C30A C33A H33A 109.5 . . ?
C30A C33A H33B 109.5 . . ?
C30A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C30A C34A H34A 109.5 . . ?
C30A C34A H34B 109.5 . . ?
C30A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C222 C221 C17A 112.5(3) . . ?
C223 C221 C17A 114.3(4) . . ?
C223 C221 C222 106.4(3) . . ?
C224 C221 C17A 105.3(3) . . ?
C224 C221 C222 108.5(3) . . ?
C224 C221 C223 109.9(4) . . ?
C221 C222 H22A 109.5 . . ?
C221 C222 H22B 109.5 . . ?
C221 C222 H22C 109.5 . . ?
H22A C222 H22B 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C221 C223 H22D 109.5 . . ?
C221 C223 H22E 109.5 . . ?
C221 C223 H22F 109.5 . . ?
H22D C223 H22E 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C221 C224 H22G 109.5 . . ?
C221 C224 H22H 109.5 . . ?
C221 C224 H22I 109.5 . . ?
H22G C224 H22H 109.5 . . ?
H22G C224 H22I 109.5 . . ?
H22H C224 H22I 109.5 . . ?
O3A B1A O4A 113.38(17) . . ?
O3A B1A C4A 124.25(17) . . ?
O4A B1A C4A 122.37(18) . . ?
C22A C21A C17A 112.1(8) . . ?
C22A C21A C24A 108.4(8) . . ?
C23A C21A C17A 96.0(8) . . ?
C23A C21A C22A 111.4(12) . . ?
C23A C21A C24A 108.8(10) . . ?
C24A C21A C17A 119.4(9) . . ?
C21A C22A H22J 109.5 . . ?
C21A C22A H22K 109.5 . . ?
C21A C22A H22L 109.5 . . ?
H22J C22A H22K 109.5 . . ?
H22J C22A H22L 109.5 . . ?
H22K C22A H22L 109.5 . . ?
C21A C23A H23A 109.5 . . ?
C21A C23A H23B 109.5 . . ?
C21A C23A H23C 109.5 . . ?
H23A C23A H23B 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C21A C24A H24A 109.5 . . ?
C21A C24A H24B 109.5 . . ?
C21A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
O1B Ni1B N1B 95.42(6) . . ?
O1B Ni1B N2B 177.98(6) . . ?
O2B Ni1B O1B 83.65(5) . . ?
O2B Ni1B N1B 178.03(6) . . ?
O2B Ni1B N2B 94.72(6) . . ?
N2B Ni1B N1B 86.24(6) . . ?
C1B O1B Ni1B 127.36(12) . . ?
C20B O2B Ni1B 129.10(12) . . ?
B1B O3B C30B 107.25(14) . . ?
B1B O4B C29B 107.02(14) . . ?
C7B N1B Ni1B 125.76(13) . . ?
C7B N1B C8B 121.08(15) . . ?
C8B N1B Ni1B 113.15(12) . . ?
C13B N2B Ni1B 113.44(11) . . ?
C14B N2B Ni1B 125.44(13) . . ?
C14B N2B C13B 121.06(15) . . ?
O1B C1B C2B 118.56(16) . . ?
O1B C1B C6B 124.02(16) . . ?
C2B C1B C6B 117.42(16) . . ?
C1B C2B H2B 119.4 . . ?
C3B C2B C1B 121.20(17) . . ?
C3B C2B H2B 119.4 . . ?
C2B C3B H3B 118.9 . . ?
C2B C3B C4B 122.30(17) . . ?
C4B C3B H3B 118.9 . . ?
C3B C4B B1B 121.25(16) . . ?
C5B C4B C3B 116.93(16) . . ?
C5B C4B B1B 121.82(17) . . ?
C4B C5B H5B 118.7 . . ?
C4B C5B C6B 122.66(17) . . ?
C6B C5B H5B 118.7 . . ?
C5B C6B C1B 119.48(16) . . ?
C5B C6B C7B 118.80(16) . . ?
C7B C6B C1B 121.70(16) . . ?
N1B C7B C6B 125.10(17) . . ?
N1B C7B H7B 117.4 . . ?
C6B C7B H7B 117.4 . . ?
C9B C8B N1B 126.35(16) . . ?
C9B C8B C13B 120.05(16) . . ?
C13B C8B N1B 113.59(15) . . ?
C8B C9B H9B 120.4 . . ?
C10B C9B C8B 119.25(17) . . ?
C10B C9B H9B 120.4 . . ?
C9B C10B H10B 119.7 . . ?
C9B C10B C11B 120.56(18) . . ?
C11B C10B H10B 119.7 . . ?
C10B C11B H11B 119.6 . . ?
C12B C11B C10B 120.76(18) . . ?
C12B C11B H11B 119.6 . . ?
C11B C12B H12B 120.4 . . ?
C11B C12B C13B 119.28(17) . . ?
C13B C12B H12B 120.4 . . ?
C8B C13B N2B 113.38(15) . . ?
C12B C13B N2B 126.52(16) . . ?
C12B C13B C8B 120.10(17) . . ?
N2B C14B H14B 117.1 . . ?
N2B C14B C15B 125.83(17) . . ?
C15B C14B H14B 117.1 . . ?
C14B C15B C16B 118.10(17) . . ?
C14B C15B C20B 121.62(16) . . ?
C20B C15B C16B 120.27(17) . . ?
C15B C16B H16B 119.2 . . ?
C17B C16B C15B 121.60(17) . . ?
C17B C16B H16B 119.2 . . ?
C16B C17B C18B 117.04(17) . . ?
C16B C17B C21B 123.89(17) . . ?
C18B C17B C21B 119.07(17) . . ?
C17B C18B H18B 117.5 . . ?
C19B C18B C17B 125.08(18) . . ?
C19B C18B H18B 117.5 . . ?
C18B C19B C20B 117.38(17) . . ?
C18B C19B C25B 122.16(17) . . ?
C20B C19B C25B 120.40(16) . . ?
O2B C20B C15B 122.54(16) . . ?
O2B C20B C19B 118.86(16) . . ?
C15B C20B C19B 118.60(16) . . ?
C17B C21B C23B 110.10(16) . . ?
C22B C21B C17B 111.39(16) . . ?
C22B C21B C23B 109.13(19) . . ?
C22B C21B C24B 107.73(18) . . ?
C24B C21B C17B 109.75(16) . . ?
C24B C21B C23B 108.67(17) . . ?
C21B C22B H22M 109.5 . . ?
C21B C22B H22N 109.5 . . ?
C21B C22B H22O 109.5 . . ?
H22M C22B H22N 109.5 . . ?
H22M C22B H22O 109.5 . . ?
H22N C22B H22O 109.5 . . ?
C21B C23B H23D 109.5 . . ?
C21B C23B H23E 109.5 . . ?
C21B C23B H23F 109.5 . . ?
H23D C23B H23E 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C21B C24B H24D 109.5 . . ?
C21B C24B H24E 109.5 . . ?
C21B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C19B C25B C26B 109.18(16) . . ?
C19B C25B C27B 111.50(17) . . ?
C19B C25B C28B 111.87(16) . . ?
C26B C25B C27B 109.08(17) . . ?
C28B C25B C26B 107.65(17) . . ?
C28B C25B C27B 107.45(17) . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C25B C28B H28D 109.5 . . ?
C25B C28B H28E 109.5 . . ?
C25B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
O4B C29B C30B 102.22(14) . . ?
O4B C29B C31B 108.54(15) . . ?
O4B C29B C32B 106.82(15) . . ?
C31B C29B C30B 114.98(16) . . ?
C31B C29B C32B 110.57(17) . . ?
C32B C29B C30B 112.98(16) . . ?
O3B C30B C29B 102.78(14) . . ?
O3B C30B C33B 106.89(15) . . ?
O3B C30B C34B 107.51(15) . . ?
C33B C30B C29B 112.74(16) . . ?
C34B C30B C29B 115.17(15) . . ?
C34B C30B C33B 110.94(16) . . ?
C29B C31B H31D 109.5 . . ?
C29B C31B H31E 109.5 . . ?
C29B C31B H31F 109.5 . . ?
H31D C31B H31E 109.5 . . ?
H31D C31B H31F 109.5 . . ?
H31E C31B H31F 109.5 . . ?
C29B C32B H32D 109.5 . . ?
C29B C32B H32E 109.5 . . ?
C29B C32B H32F 109.5 . . ?
H32D C32B H32E 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C30B C33B H33D 109.5 . . ?
C30B C33B H33E 109.5 . . ?
C30B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C30B C34B H34D 109.5 . . ?
C30B C34B H34E 109.5 . . ?
C30B C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
O3B B1B O4B 113.40(16) . . ?
O3B B1B C4B 122.97(17) . . ?
O4B B1B C4B 123.63(17) . . ?

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
Ni1A O1A C1A C2A 171.06(12) . . . . ?
Ni1A O1A C1A C6A -9.8(2) . . . . ?
Ni1A O2A C20A C15A 7.4(3) . . . . ?
Ni1A O2A C20A C19A -172.25(14) . . . . ?
Ni1A N1A C7A C6A -5.1(3) . . . . ?
Ni1A N1A C8A C9A -178.63(15) . . . . ?
Ni1A N1A C8A C13A 2.49(19) . . . . ?
Ni1A N2A C13A C8A -4.69(19) . . . . ?
Ni1A N2A C13A C12A 176.03(15) . . . . ?
Ni1A N2A C14A C15A -4.2(3) . . . . ?
O1A Ni1A O2A C20A 165.83(16) . . . . ?
O1A Ni1A N1A C7A -1.05(15) . . . . ?
O1A Ni1A N1A C8A 177.31(12) . . . . ?
O1A C1A C2A C3A 179.97(16) . . . . ?
O1A C1A C6A C5A -179.61(16) . . . . ?
O1A C1A C6A C7A 2.2(3) . . . . ?
O2A Ni1A O1A C1A -173.14(15) . . . . ?
O2A Ni1A N2A C13A -173.58(12) . . . . ?
O2A Ni1A N2A C14A 10.75(16) . . . . ?
O4A C29A C30A O3A -27.57(17) . . . . ?
O4A C29A C30A C33A 87.16(18) . . . . ?
O4A C29A C30A C34A -144.26(16) . . . . ?
N1A Ni1A O1A C1A 8.41(15) . . . . ?
N1A Ni1A N2A C13A 4.90(12) . . . . ?
N1A Ni1A N2A C14A -170.77(16) . . . . ?
N1A C8A C9A C10A -179.66(17) . . . . ?
N1A C8A C13A N2A 1.4(2) . . . . ?
N1A C8A C13A C12A -179.28(15) . . . . ?
N2A Ni1A O2A C20A -12.69(16) . . . . ?
N2A Ni1A N1A C7A 177.51(15) . . . . ?
N2A Ni1A N1A C8A -4.13(12) . . . . ?
N2A C14A C15A C16A 174.83(19) . . . . ?
N2A C14A C15A C20A -5.1(3) . . . . ?
C1A C2A C3A C4A -0.3(3) . . . . ?
C1A C6A C7A N1A 5.6(3) . . . . ?
C2A C1A C6A C5A -0.5(2) . . . . ?
C2A C1A C6A C7A -178.69(16) . . . . ?
C2A C3A C4A C5A -0.6(3) . . . . ?
C2A C3A C4A B1A -179.40(17) . . . . ?
C3A C4A C5A C6A 0.9(3) . . . . ?
C3A C4A B1A O3A -176.10(18) . . . . ?
C3A C4A B1A O4A 4.1(3) . . . . ?
C4A C5A C6A C1A -0.4(3) . . . . ?
C4A C5A C6A C7A 177.90(17) . . . . ?
C5A C4A B1A O3A 5.1(3) . . . . ?
C5A C4A B1A O4A -174.65(17) . . . . ?
C5A C6A C7A N1A -172.61(17) . . . . ?
C6A C1A C2A C3A 0.8(3) . . . . ?
C7A N1A C8A C9A -0.2(3) . . . . ?
C7A N1A C8A C13A -179.06(16) . . . . ?
C8A N1A C7A C6A 176.68(16) . . . . ?
C8A C9A C10A C11A -0.4(3) . . . . ?
C9A C8A C13A N2A -177.56(15) . . . . ?
C9A C8A C13A C12A 1.8(3) . . . . ?
C9A C10A C11A C12A 0.9(3) . . . . ?
C10A C11A C12A C13A 0.1(3) . . . . ?
C11A C12A C13A N2A 177.87(17) . . . . ?
C11A C12A C13A C8A -1.4(3) . . . . ?
C13A N2A C14A C15A -179.56(17) . . . . ?
C13A C8A C9A C10A -0.8(3) . . . . ?
C14A N2A C13A C8A 171.16(16) . . . . ?
C14A N2A C13A C12A -8.1(3) . . . . ?
C14A C15A C16A C17A -179.7(2) . . . . ?
C14A C15A C20A O2A 3.6(3) . . . . ?
C14A C15A C20A C19A -176.73(18) . . . . ?
C15A C16A C17A C18A -3.5(4) . . . . ?
C15A C16A C17A C221 173.2(3) . . . . ?
C15A C16A C17A C21A -160.1(6) . . . . ?
C16A C15A C20A O2A -176.32(18) . . . . ?
C16A C15A C20A C19A 3.3(3) . . . . ?
C16A C17A C18A C19A 3.4(4) . . . . ?
C16A C17A C221 C222 -41.1(4) . . . . ?
C16A C17A C221 C223 -162.5(4) . . . . ?
C16A C17A C221 C224 76.8(4) . . . . ?
C16A C17A C21A C22A -14.4(11) . . . . ?
C16A C17A C21A C23A -130.5(8) . . . . ?
C16A C17A C21A C24A 114.0(8) . . . . ?
C17A C18A C19A C20A 0.0(4) . . . . ?
C17A C18A C19A C25A 178.0(2) . . . . ?
C18A C17A C221 C222 135.4(3) . . . . ?
C18A C17A C221 C223 14.0(5) . . . . ?
C18A C17A C221 C224 -106.7(4) . . . . ?
C18A C17A C21A C22A -170.4(7) . . . . ?
C18A C17A C21A C23A 73.5(10) . . . . ?
C18A C17A C21A C24A -42.0(10) . . . . ?
C18A C19A C20A O2A 176.27(19) . . . . ?
C18A C19A C20A C15A -3.4(3) . . . . ?
C18A C19A C25A C26A -113.8(2) . . . . ?
C18A C19A C25A C27A 125.1(2) . . . . ?
C18A C19A C25A C28A 5.4(3) . . . . ?
C20A C15A C16A C17A 0.2(3) . . . . ?
C20A C19A C25A C26A 64.2(3) . . . . ?
C20A C19A C25A C27A -57.0(2) . . . . ?
C20A C19A C25A C28A -176.65(19) . . . . ?
C25A C19A C20A O2A -1.8(3) . . . . ?
C25A C19A C20A C15A 178.56(18) . . . . ?
C29A O4A B1A O3A -12.1(2) . . . . ?
C29A O4A B1A C4A 167.75(17) . . . . ?
C30A O3A B1A O4A -7.0(2) . . . . ?
C30A O3A B1A C4A 173.20(17) . . . . ?
C31A C29A C30A O3A -145.25(16) . . . . ?
C31A C29A C30A C33A -30.5(2) . . . . ?
C31A C29A C30A C34A 98.1(2) . . . . ?
C32A C29A C30A O3A 86.78(19) . . . . ?
C32A C29A C30A C33A -158.49(18) . . . . ?
C32A C29A C30A C34A -29.9(2) . . . . ?
C221 C17A C18A C19A -173.3(3) . . . . ?
C221 C17A C21A C22A 88.5(17) . . . . ?
C221 C17A C21A C23A -27.5(12) . . . . ?
C221 C17A C21A C24A -143(2) . . . . ?
B1A O3A C30A C29A 21.43(18) . . . . ?
B1A O3A C30A C33A -98.04(18) . . . . ?
B1A O3A C30A C34A 142.89(17) . . . . ?
B1A O4A C29A C30A 24.25(19) . . . . ?
B1A O4A C29A C31A 146.50(18) . . . . ?
B1A O4A C29A C32A -94.80(18) . . . . ?
B1A C4A C5A C6A 179.68(17) . . . . ?
C21A C17A C18A C19A 160.2(5) . . . . ?
C21A C17A C221 C222 -132.2(16) . . . . ?
C21A C17A C221 C223 106.3(16) . . . . ?
C21A C17A C221 C224 -14.3(13) . . . . ?
Ni1B O1B C1B C2B 171.85(12) . . . . ?
Ni1B O1B C1B C6B -8.7(2) . . . . ?
Ni1B O2B C20B C15B 3.9(3) . . . . ?
Ni1B O2B C20B C19B -175.89(12) . . . . ?
Ni1B N1B C7B C6B -4.3(3) . . . . ?
Ni1B N1B C8B C9B -178.70(15) . . . . ?
Ni1B N1B C8B C13B 2.04(19) . . . . ?
Ni1B N2B C13B C8B -3.94(19) . . . . ?
Ni1B N2B C13B C12B 176.95(14) . . . . ?
Ni1B N2B C14B C15B -4.5(3) . . . . ?
O1B Ni1B O2B C20B 170.37(16) . . . . ?
O1B Ni1B N1B C7B -1.30(15) . . . . ?
O1B Ni1B N1B C8B 177.73(11) . . . . ?
O1B C1B C2B C3B 179.46(16) . . . . ?
O1B C1B C6B C5B 179.94(16) . . . . ?
O1B C1B C6B C7B 1.7(3) . . . . ?
O2B Ni1B O1B C1B -174.05(15) . . . . ?
O2B Ni1B N2B C13B -174.18(12) . . . . ?
O2B Ni1B N2B C14B 8.49(15) . . . . ?
O4B C29B C30B O3B -26.52(17) . . . . ?
O4B C29B C30B C33B 88.20(17) . . . . ?
O4B C29B C30B C34B -143.10(15) . . . . ?
N1B Ni1B O1B C1B 7.70(15) . . . . ?
N1B Ni1B N2B C13B 4.09(12) . . . . ?
N1B Ni1B N2B C14B -173.24(15) . . . . ?
N1B C8B C9B C10B -179.42(16) . . . . ?
N1B C8B C13B N2B 1.2(2) . . . . ?
N1B C8B C13B C12B -179.62(15) . . . . ?
N2B Ni1B O2B C20B -8.43(16) . . . . ?
N2B Ni1B N1B C7B 177.55(15) . . . . ?
N2B Ni1B N1B C8B -3.42(12) . . . . ?
N2B C14B C15B C16B 178.14(17) . . . . ?
N2B C14B C15B C20B -2.9(3) . . . . ?
C1B C2B C3B C4B 1.1(3) . . . . ?
C1B C6B C7B N1B 5.1(3) . . . . ?
C2B C1B C6B C5B -0.6(2) . . . . ?
C2B C1B C6B C7B -178.86(16) . . . . ?
C2B C3B C4B C5B -1.5(3) . . . . ?
C2B C3B C4B B1B 179.35(17) . . . . ?
C3B C4B C5B C6B 0.9(3) . . . . ?
C3B C4B B1B O3B -174.59(17) . . . . ?
C3B C4B B1B O4B 4.8(3) . . . . ?
C4B C5B C6B C1B 0.1(3) . . . . ?
C4B C5B C6B C7B 178.47(17) . . . . ?
C5B C4B B1B O3B 6.4(3) . . . . ?
C5B C4B B1B O4B -174.23(18) . . . . ?
C5B C6B C7B N1B -173.19(17) . . . . ?
C6B C1B C2B C3B 0.0(3) . . . . ?
C7B N1B C8B C9B 0.4(3) . . . . ?
C7B N1B C8B C13B -178.88(16) . . . . ?
C8B N1B C7B C6B 176.77(16) . . . . ?
C8B C9B C10B C11B -0.5(3) . . . . ?
C9B C8B C13B N2B -178.12(15) . . . . ?
C9B C8B C13B C12B 1.1(3) . . . . ?
C9B C10B C11B C12B 0.3(3) . . . . ?
C10B C11B C12B C13B 0.5(3) . . . . ?
C11B C12B C13B N2B 177.83(16) . . . . ?
C11B C12B C13B C8B -1.2(3) . . . . ?
C13B N2B C14B C15B 178.32(16) . . . . ?
C13B C8B C9B C10B -0.2(3) . . . . ?
C14B N2B C13B C8B 173.52(16) . . . . ?
C14B N2B C13B C12B -5.6(3) . . . . ?
C14B C15B C16B C17B 177.62(17) . . . . ?
C14B C15B C20B O2B 3.3(3) . . . . ?
C14B C15B C20B C19B -176.88(17) . . . . ?
C15B C16B C17B C18B -0.3(3) . . . . ?
C15B C16B C17B C21B -179.69(18) . . . . ?
C16B C15B C20B O2B -177.74(17) . . . . ?
C16B C15B C20B C19B 2.0(3) . . . . ?
C16B C17B C18B C19B 1.2(3) . . . . ?
C16B C17B C21B C22B -4.1(3) . . . . ?
C16B C17B C21B C23B -125.3(2) . . . . ?
C16B C17B C21B C24B 115.1(2) . . . . ?
C17B C18B C19B C20B -0.5(3) . . . . ?
C17B C18B C19B C25B 176.74(18) . . . . ?
C18B C17B C21B C22B 176.47(19) . . . . ?
C18B C17B C21B C23B 55.3(2) . . . . ?
C18B C17B C21B C24B -64.3(2) . . . . ?
C18B C19B C20B O2B 178.64(17) . . . . ?
C18B C19B C20B C15B -1.2(3) . . . . ?
C18B C19B C25B C26B -114.3(2) . . . . ?
C18B C19B C25B C27B 125.1(2) . . . . ?
C18B C19B C25B C28B 4.7(3) . . . . ?
C20B C15B C16B C17B -1.3(3) . . . . ?
C20B C19B C25B C26B 62.8(2) . . . . ?
C20B C19B C25B C27B -57.8(2) . . . . ?
C20B C19B C25B C28B -178.12(18) . . . . ?
C21B C17B C18B C19B -179.33(18) . . . . ?
C25B C19B C20B O2B 1.4(3) . . . . ?
C25B C19B C20B C15B -178.43(17) . . . . ?
C29B O4B B1B O3B -11.1(2) . . . . ?
C29B O4B B1B C4B 169.44(17) . . . . ?
C30B O3B B1B O4B -7.3(2) . . . . ?
C30B O3B B1B C4B 172.17(17) . . . . ?
C31B C29B C30B O3B -143.88(16) . . . . ?
C31B C29B C30B C33B -29.2(2) . . . . ?
C31B C29B C30B C34B 99.5(2) . . . . ?
C32B C29B C30B O3B 87.91(18) . . . . ?
C32B C29B C30B C33B -157.38(16) . . . . ?
C32B C29B C30B C34B -28.7(2) . . . . ?
B1B O3B C30B C29B 21.00(18) . . . . ?
B1B O3B C30B C33B -97.89(17) . . . . ?
B1B O3B C30B C34B 142.94(16) . . . . ?
B1B O4B C29B C30B 23.02(18) . . . . ?
B1B O4B C29B C31B 144.91(17) . . . . ?
B1B O4B C29B C32B -95.84(18) . . . . ?
B1B C4B C5B C6B 179.99(17) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tbu-br-salph-ni_bb67
_database_code_depnum_ccdc_archive 'CCDC 1053849'

_audit_update_record             
;
2015-03-13 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;
_publcif_datablock.id            {40dc6cc2-48f2-4ac5-bd49-d120d744e783}

_audit_creation_date             2015-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2013-4
_chemical_name_common            tbu-br-salph-ni
_chemical_name_systematic        
N-(5-tert-Butylsalicyliden)-N'-(5-bromsalicyliden)-phenylendiaminatonickel(II)
_chemical_formula_moiety         'C H Cl3, C24 H21 Br N2 Ni O2'
_chemical_formula_sum            'C25 H22 Br Cl3 N2 Ni O2'
_chemical_formula_weight         627.41
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3441(2)
_cell_length_b                   17.1747(3)
_cell_length_c                   23.5777(4)
_cell_angle_alpha                84.5060(10)
_cell_angle_beta                 76.2050(10)
_cell_angle_gamma                76.1030(10)
_cell_volume                     5089.85(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9277
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.64
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.673
_exptl_absorpt_correction_T_max  0.4302
_exptl_absorpt_correction_T_min  0.3928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2013/2 (Bruker,2013) was used for absorption correction.
wR2(int) was 0.0713 before and 0.0509 after correction.
The Ratio of minimum to maximum transmission is 0.9131.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2528
_exptl_crystal_size_max          0.117
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.082
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0769
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            105227
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.400
_diffrn_reflns_theta_min         1.780
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15397
_reflns_number_total             22932
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.142
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1237
_refine_ls_number_reflns         22932
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.011
_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)+(0.0357P)²+2.6217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0903
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C21S C 0.1773(3) 0.4480(2) 0.93752(16) 0.0297(9) Uani 1 1 d . . . . .
H21S H 0.2325 0.4250 0.9029 0.036 Uiso 1 1 calc R . . . .
Cl22 Cl 0.05704(9) 0.48883(6) 0.91600(5) 0.0416(3) Uani 1 1 d . . . . .
Cl21 Cl 0.21850(10) 0.52391(7) 0.96483(5) 0.0471(3) Uani 1 1 d . . . . .
Cl23 Cl 0.15981(7) 0.37088(5) 0.99218(4) 0.0305(2) Uani 1 1 d . . . . .
C11S C 0.6631(3) 0.1129(2) 0.57174(18) 0.0402(11) Uani 1 1 d . . . . .
H11S H 0.6125 0.1469 0.6032 0.048 Uiso 1 1 calc R . . . .
Cl13 Cl 0.58984(10) 0.07489(8) 0.53198(5) 0.0555(3) Uani 1 1 d . . . . .
Cl12 Cl 0.74376(11) 0.03345(7) 0.60456(6) 0.0619(4) Uani 1 1 d . . . . .
Cl11 Cl 0.73965(10) 0.17265(6) 0.52509(5) 0.0490(3) Uani 1 1 d . . . . .
C1S C 0.4405(3) 0.7014(2) 0.66853(15) 0.0221(8) Uani 1 1 d . . . . .
H1S H 0.4228 0.6655 0.6432 0.026 Uiso 1 1 calc R . . . .
Cl1S Cl 0.48757(9) 0.77960(6) 0.62447(5) 0.0412(3) Uani 1 1 d . . . . .
Cl2S Cl 0.53863(7) 0.64435(5) 0.70419(4) 0.0291(2) Uani 1 1 d . . . . .
Cl3S Cl 0.32585(7) 0.74062(6) 0.72101(4) 0.0359(2) Uani 1 1 d . . . . .
C31S C 0.4393(3) 0.8596(2) 0.83532(16) 0.0255(8) Uani 1 1 d . . . . .
H31S H 0.4567 0.8954 0.8608 0.031 Uiso 1 1 calc R . . . .
Cl33 Cl 0.39480(9) 0.78041(6) 0.87872(5) 0.0454(3) Uani 1 1 d . . . . .
Cl31 Cl 0.34067(7) 0.91612(5) 0.80032(4) 0.0279(2) Uani 1 1 d . . . . .
Cl32 Cl 0.55462(8) 0.82165(6) 0.78172(4) 0.0356(2) Uani 1 1 d . . . . .
C8B C 0.3485(3) 0.42916(19) 0.71742(13) 0.0158(7) Uani 1 1 d . . . . .
C7B C 0.5345(3) 0.4113(2) 0.70090(14) 0.0179(7) Uani 1 1 d . . . . .
H7B H 0.5208 0.4664 0.7093 0.021 Uiso 1 1 calc R . . . .
C9B C 0.3204(3) 0.5102(2) 0.73012(14) 0.0204(7) Uani 1 1 d . . . . .
H9B H 0.3735 0.5394 0.7275 0.025 Uiso 1 1 calc R . . . .
C14B C 0.2471(3) 0.2625(2) 0.69560(13) 0.0190(7) Uani 1 1 d . . . . .
H14B H 0.1738 0.2872 0.7018 0.023 Uiso 1 1 calc R . . . .
C11B C 0.1366(3) 0.5047(2) 0.75094(15) 0.0227(8) Uani 1 1 d . . . . .
H11B H 0.0641 0.5308 0.7629 0.027 Uiso 1 1 calc R . . . .
C4B C 0.8240(3) 0.3686(2) 0.68190(15) 0.0246(8) Uani 1 1 d . . . . .
C5B C 0.7197(3) 0.4085(2) 0.69265(14) 0.0227(8) Uani 1 1 d . . . . .
H5B H 0.7000 0.4631 0.7030 0.027 Uiso 1 1 calc R . . . .
C12B C 0.1636(3) 0.4248(2) 0.73814(14) 0.0205(7) Uani 1 1 d . . . . .
H12B H 0.1101 0.3956 0.7417 0.025 Uiso 1 1 calc R . . . .
C1B C 0.6708(3) 0.2864(2) 0.67203(14) 0.0219(8) Uani 1 1 d . . . . .
C13B C 0.2702(3) 0.38711(19) 0.71983(14) 0.0163(7) Uani 1 1 d . . . . .
C3B C 0.8545(3) 0.2885(2) 0.66661(16) 0.0285(9) Uani 1 1 d . . . . .
H3B H 0.9271 0.2617 0.6598 0.034 Uiso 1 1 calc R . . . .
C16B C 0.1986(3) 0.1438(2) 0.67228(14) 0.0231(8) Uani 1 1 d . . . . .
H16B H 0.1278 0.1743 0.6772 0.028 Uiso 1 1 calc R . . . .
C10B C 0.2142(3) 0.5478(2) 0.74660(15) 0.0238(8) Uani 1 1 d . . . . .
H10B H 0.1944 0.6032 0.7549 0.029 Uiso 1 1 calc R . . . .
C20B C 0.3847(3) 0.1390(2) 0.67168(14) 0.0226(8) Uani 1 1 d . . . . .
C6B C 0.6421(3) 0.3681(2) 0.68821(14) 0.0194(7) Uani 1 1 d . . . . .
C24B C 0.1233(4) -0.0410(2) 0.69541(17) 0.0385(10) Uani 1 1 d . . . . .
H24A H 0.0937 -0.0159 0.7332 0.058 Uiso 1 1 calc GR . . . .
H24B H 0.1920 -0.0772 0.6961 0.058 Uiso 1 1 calc GR . . . .
H24C H 0.0748 -0.0715 0.6878 0.058 Uiso 1 1 calc GR . . . .
C17B C 0.2202(3) 0.0647(2) 0.65860(15) 0.0264(8) Uani 1 1 d . . . . .
C2B C 0.7807(3) 0.2486(2) 0.66132(15) 0.0270(8) Uani 1 1 d . . . . .
H2B H 0.8029 0.1943 0.6502 0.032 Uiso 1 1 calc R . . . .
C19B C 0.4050(3) 0.0556(2) 0.66164(15) 0.0272(8) Uani 1 1 d . . . . .
H19B H 0.4745 0.0234 0.6592 0.033 Uiso 1 1 calc R . . . .
C18B C 0.3258(3) 0.0211(2) 0.65550(16) 0.0305(9) Uani 1 1 d . . . . .
H18B H 0.3426 -0.0347 0.6488 0.037 Uiso 1 1 calc R . . . .
C21B C 0.1372(3) 0.0218(2) 0.64881(16) 0.0294(9) Uani 1 1 d . . . . .
C15B C 0.2780(3) 0.1818(2) 0.67932(15) 0.0222(8) Uani 1 1 d . . . . .
C23B C 0.1774(4) -0.0167(3) 0.58851(17) 0.0422(11) Uani 1 1 d . . . . .
H23A H 0.1254 -0.0446 0.5819 0.063 Uiso 1 1 calc GR . . . .
H23B H 0.2451 -0.0551 0.5876 0.063 Uiso 1 1 calc GR . . . .
H23C H 0.1870 0.0253 0.5578 0.063 Uiso 1 1 calc GR . . . .
C22B C 0.0309(3) 0.0813(2) 0.64838(18) 0.0362(10) Uani 1 1 d . . . . .
H22A H 0.0039 0.1071 0.6860 0.054 Uiso 1 1 calc GR . . . .
H22B H -0.0202 0.0525 0.6419 0.054 Uiso 1 1 calc GR . . . .
H22C H 0.0412 0.1223 0.6170 0.054 Uiso 1 1 calc GR . . . .
N1B N 0.4537(2) 0.38129(16) 0.70188(11) 0.0164(6) Uani 1 1 d . . . . .
N2B N 0.3100(2) 0.30608(16) 0.70291(11) 0.0183(6) Uani 1 1 d . . . . .
O2B O 0.46394(19) 0.17072(13) 0.67302(10) 0.0231(5) Uani 1 1 d . . . . .
O1B O 0.60355(18) 0.24544(13) 0.66664(10) 0.0227(5) Uani 1 1 d . . . . .
Ni1B Ni 0.45747(3) 0.27602(2) 0.68662(2) 0.01741(10) Uani 1 1 d . . . . .
Br1B Br 0.92924(3) 0.42325(3) 0.68858(2) 0.03400(10) Uani 1 1 d . . . . .
C1 C 0.6038(2) 0.51801(19) 0.56922(14) 0.0159(7) Uani 1 1 d . . . . .
C6 C 0.6357(2) 0.43719(19) 0.55225(13) 0.0154(7) Uani 1 1 d . . . . .
C20 C 0.2131(2) 0.65757(19) 0.60677(13) 0.0161(7) Uani 1 1 d . . . . .
C7 C 0.5605(2) 0.39204(19) 0.54887(13) 0.0157(7) Uani 1 1 d . . . . .
H7 H 0.5873 0.3383 0.5369 0.019 Uiso 1 1 calc R . . . .
C5 C 0.7441(2) 0.3976(2) 0.53972(14) 0.0179(7) Uani 1 1 d . . . . .
H5 H 0.7647 0.3431 0.5290 0.021 Uiso 1 1 calc R . . . .
C2 C 0.6855(3) 0.5575(2) 0.57096(13) 0.0172(7) Uani 1 1 d . . . . .
H2 H 0.6670 0.6123 0.5808 0.021 Uiso 1 1 calc R . . . .
C16 C 0.0272(3) 0.6500(2) 0.61935(14) 0.0196(7) Uani 1 1 d . . . . .
H16 H -0.0228 0.6176 0.6231 0.023 Uiso 1 1 calc R . . . .
C4 C 0.8185(3) 0.4378(2) 0.54305(14) 0.0185(7) Uani 1 1 d . . . . .
C14 C 0.1663(2) 0.52813(19) 0.60091(14) 0.0166(7) Uani 1 1 d . . . . .
H14 H 0.1107 0.5011 0.6044 0.020 Uiso 1 1 calc R . . . .
C19 C 0.1748(3) 0.7416(2) 0.61126(14) 0.0204(7) Uani 1 1 d . . . . .
H19 H 0.2235 0.7746 0.6094 0.025 Uiso 1 1 calc R . . . .
C13 C 0.2830(3) 0.40370(19) 0.57272(13) 0.0161(7) Uani 1 1 d . . . . .
C9 C 0.4224(3) 0.2892(2) 0.53740(15) 0.0207(7) Uani 1 1 d . . . . .
H9 H 0.4955 0.2646 0.5258 0.025 Uiso 1 1 calc R . . . .
C3 C 0.7899(3) 0.5183(2) 0.55880(14) 0.0183(7) Uani 1 1 d . . . . .
H3 H 0.8429 0.5455 0.5610 0.022 Uiso 1 1 calc R . . . .
C18 C 0.0690(3) 0.7763(2) 0.61823(15) 0.0210(7) Uani 1 1 d . . . . .
H18 H 0.0468 0.8330 0.6203 0.025 Uiso 1 1 calc R . . . .
C12 C 0.2075(3) 0.36120(19) 0.57162(14) 0.0174(7) Uani 1 1 d . . . . .
H12 H 0.1343 0.3853 0.5839 0.021 Uiso 1 1 calc R . . . .
C11 C 0.2391(3) 0.2835(2) 0.55257(15) 0.0209(7) Uani 1 1 d . . . . .
H11 H 0.1875 0.2545 0.5511 0.025 Uiso 1 1 calc R . . . .
C10 C 0.3464(3) 0.2476(2) 0.53559(15) 0.0230(8) Uani 1 1 d . . . . .
H10 H 0.3675 0.1942 0.5227 0.028 Uiso 1 1 calc R . . . .
C15 C 0.1371(2) 0.61190(19) 0.61071(13) 0.0157(7) Uani 1 1 d . . . . .
C17 C -0.0086(3) 0.7312(2) 0.62243(14) 0.0198(7) Uani 1 1 d . . . . .
C21 C -0.1250(3) 0.7748(2) 0.62546(17) 0.0262(8) Uani 1 1 d . . . . .
C22 C -0.1957(3) 0.7151(2) 0.6311(2) 0.0466(12) Uani 1 1 d . . . . .
H22D H -0.1910 0.6808 0.6665 0.070 Uiso 1 1 calc GR . . . .
H22E H -0.1722 0.6818 0.5968 0.070 Uiso 1 1 calc GR . . . .
H22F H -0.2692 0.7445 0.6336 0.070 Uiso 1 1 calc GR . . . .
C24 C -0.1290(3) 0.8233(3) 0.56667(18) 0.0404(11) Uani 1 1 d . . . . .
H24D H -0.1017 0.7867 0.5343 0.061 Uiso 1 1 calc GR . . . .
H24E H -0.0854 0.8630 0.5620 0.061 Uiso 1 1 calc GR . . . .
H24F H -0.2023 0.8509 0.5666 0.061 Uiso 1 1 calc GR . . . .
C23 C -0.1666(3) 0.8314(2) 0.67531(17) 0.0347(10) Uani 1 1 d . . . . .
H23D H -0.1207 0.8693 0.6716 0.052 Uiso 1 1 calc GR . . . .
H23E H -0.1675 0.8006 0.7126 0.052 Uiso 1 1 calc GR . . . .
H23F H -0.2387 0.8612 0.6741 0.052 Uiso 1 1 calc GR . . . .
N2 N 0.2630(2) 0.48538(15) 0.58750(11) 0.0146(6) Uani 1 1 d . . . . .
N1 N 0.4582(2) 0.41864(15) 0.56082(11) 0.0144(6) Uani 1 1 d . . . . .
O1 O 0.50563(17) 0.55813(13) 0.58192(9) 0.0169(5) Uani 1 1 d . . . . .
O2 O 0.31539(16) 0.62691(13) 0.59869(9) 0.0163(5) Uani 1 1 d . . . . .
C8 C 0.3904(2) 0.36756(19) 0.55640(14) 0.0155(7) Uani 1 1 d . . . . .
Ni1 Ni 0.38523(3) 0.52200(2) 0.58252(2) 0.01384(9) Uani 1 1 d . . . . .
Br1 Br 0.96441(3) 0.38494(2) 0.52613(2) 0.02325(8) Uani 1 1 d . . . . .
C23D C 1.0473(3) -0.2948(2) 0.87759(16) 0.0279(8) Uani 1 1 d . . . . .
H23G H 1.0042 -0.3324 0.8744 0.042 Uiso 1 1 calc GR . . . .
H23H H 1.0359 -0.2825 0.9187 0.042 Uiso 1 1 calc GR . . . .
H23I H 1.1222 -0.3192 0.8625 0.042 Uiso 1 1 calc GR . . . .
C15D C 0.7525(2) -0.06266(19) 0.89916(14) 0.0158(7) Uani 1 1 d . . . . .
C1D C 0.2867(3) 0.0345(2) 0.94293(13) 0.0166(7) Uani 1 1 d . . . . .
C12D C 0.6859(3) 0.1839(2) 0.94795(15) 0.0206(7) Uani 1 1 d . . . . .
H12D H 0.7587 0.1578 0.9390 0.025 Uiso 1 1 calc R . . . .
C20D C 0.6751(3) -0.10668(19) 0.89969(14) 0.0172(7) Uani 1 1 d . . . . .
C2D C 0.2052(3) -0.0036(2) 0.94004(14) 0.0204(7) Uani 1 1 d . . . . .
H2D H 0.2231 -0.0582 0.9297 0.025 Uiso 1 1 calc R . . . .
C7D C 0.3316(3) 0.1592(2) 0.96451(14) 0.0179(7) Uani 1 1 d . . . . .
H7D H 0.3055 0.2135 0.9754 0.021 Uiso 1 1 calc R . . . .
C14D C 0.7248(2) 0.01793(19) 0.91563(14) 0.0174(7) Uani 1 1 d . . . . .
H14D H 0.7810 0.0432 0.9153 0.021 Uiso 1 1 calc R . . . .
C16D C 0.8617(3) -0.09990(19) 0.88162(14) 0.0168(7) Uani 1 1 d . . . . .
H16D H 0.9124 -0.0691 0.8808 0.020 Uiso 1 1 calc R . . . .
C13D C 0.6092(2) 0.14211(19) 0.94651(13) 0.0152(7) Uani 1 1 d . . . . .
C5D C 0.1488(3) 0.1550(2) 0.97314(14) 0.0197(7) Uani 1 1 d . . . . .
H5D H 0.1286 0.2090 0.9849 0.024 Uiso 1 1 calc R . . . .
C4D C 0.0737(3) 0.1161(2) 0.96882(14) 0.0220(8) Uani 1 1 d . . . . .
C8D C 0.5022(2) 0.1806(2) 0.95974(13) 0.0161(7) Uani 1 1 d . . . . .
C9D C 0.4720(3) 0.2612(2) 0.97452(14) 0.0191(7) Uani 1 1 d . . . . .
H9D H 0.3993 0.2877 0.9835 0.023 Uiso 1 1 calc R . . . .
C3D C 0.1006(3) 0.0365(2) 0.95192(14) 0.0222(8) Uani 1 1 d . . . . .
H3D H 0.0471 0.0105 0.9487 0.027 Uiso 1 1 calc R . . . .
C10D C 0.5489(3) 0.3019(2) 0.97591(15) 0.0226(8) Uani 1 1 d . . . . .
H10D H 0.5288 0.3566 0.9861 0.027 Uiso 1 1 calc R . . . .
C11D C 0.6556(3) 0.2634(2) 0.96240(15) 0.0217(8) Uani 1 1 d . . . . .
H11D H 0.7080 0.2920 0.9632 0.026 Uiso 1 1 calc R . . . .
C21D C 1.0155(3) -0.21799(19) 0.84224(14) 0.0190(7) Uani 1 1 d . . . . .
C6D C 0.2569(2) 0.1153(2) 0.96010(14) 0.0167(7) Uani 1 1 d . . . . .
C19D C 0.7121(3) -0.1884(2) 0.88618(15) 0.0204(7) Uani 1 1 d . . . . .
H19D H 0.6625 -0.2208 0.8886 0.025 Uiso 1 1 calc R . . . .
C17D C 0.8968(3) -0.1779(2) 0.86592(14) 0.0183(7) Uani 1 1 d . . . . .
C22D C 1.0869(3) -0.1613(2) 0.84407(16) 0.0243(8) Uani 1 1 d . . . . .
H22G H 1.1610 -0.1880 0.8287 0.036 Uiso 1 1 calc GR . . . .
H22H H 1.0779 -0.1470 0.8845 0.036 Uiso 1 1 calc GR . . . .
H22I H 1.0678 -0.1125 0.8201 0.036 Uiso 1 1 calc GR . . . .
C18D C 0.8185(3) -0.2220(2) 0.86964(15) 0.0216(8) Uani 1 1 d . . . . .
H18D H 0.8402 -0.2770 0.8603 0.026 Uiso 1 1 calc R . . . .
C24D C 1.0274(3) -0.2374(2) 0.77816(15) 0.0268(8) Uani 1 1 d . . . . .
H24G H 0.9851 -0.2764 0.7767 0.040 Uiso 1 1 calc GR . . . .
H24H H 1.1020 -0.2602 0.7609 0.040 Uiso 1 1 calc GR . . . .
H24I H 1.0026 -0.1882 0.7561 0.040 Uiso 1 1 calc GR . . . .
N1D N 0.4340(2) 0.13065(16) 0.95471(11) 0.0149(6) Uani 1 1 d . . . . .
N2D N 0.6279(2) 0.06081(16) 0.93132(11) 0.0160(6) Uani 1 1 d . . . . .
O1D O 0.38478(17) -0.00625(13) 0.92943(10) 0.0186(5) Uani 1 1 d . . . . .
O2D O 0.57278(17) -0.07638(13) 0.91203(10) 0.0178(5) Uani 1 1 d . . . . .
Ni1D Ni 0.50501(3) 0.02726(2) 0.93257(2) 0.01469(9) Uani 1 1 d . . . . .
Br1D Br -0.07211(3) 0.17108(2) 0.98679(2) 0.02529(9) Uani 1 1 d . . . . .
C5C C 0.1557(3) 0.1361(2) 0.82015(14) 0.0197(7) Uani 1 1 d . . . . .
H5C H 0.1782 0.0816 0.8097 0.024 Uiso 1 1 calc R . . . .
C8C C 0.5250(3) 0.1238(2) 0.79941(14) 0.0170(7) Uani 1 1 d . . . . .
C12C C 0.7072(3) 0.1324(2) 0.78244(14) 0.0198(7) Uani 1 1 d . . . . .
H12C H 0.7589 0.1626 0.7809 0.024 Uiso 1 1 calc R . . . .
C16C C 0.6581(3) 0.4205(2) 0.83870(14) 0.0200(7) Uani 1 1 d . . . . .
H16C H 0.7296 0.3919 0.8354 0.024 Uiso 1 1 calc R . . . .
C7C C 0.3395(3) 0.1378(2) 0.81348(14) 0.0172(7) Uani 1 1 d . . . . .
H7C H 0.3558 0.0831 0.8038 0.021 Uiso 1 1 calc R . . . .
C11C C 0.7385(3) 0.0530(2) 0.76803(15) 0.0214(8) Uani 1 1 d . . . . .
H11C H 0.8117 0.0287 0.7565 0.026 Uiso 1 1 calc R . . . .
C9C C 0.5569(3) 0.0436(2) 0.78505(14) 0.0204(7) Uani 1 1 d . . . . .
H9C H 0.5057 0.0134 0.7855 0.024 Uiso 1 1 calc R . . . .
C6C C 0.2304(2) 0.1788(2) 0.82598(14) 0.0173(7) Uani 1 1 d . . . . .
C1C C 0.1976(3) 0.2600(2) 0.84184(14) 0.0183(7) Uani 1 1 d . . . . .
C14C C 0.6158(3) 0.29502(19) 0.82251(14) 0.0170(7) Uani 1 1 d . . . . .
H14C H 0.6891 0.2716 0.8184 0.020 Uiso 1 1 calc R . . . .
C20C C 0.4726(3) 0.41734(19) 0.84345(14) 0.0168(7) Uani 1 1 d . . . . .
C10C C 0.6634(3) 0.0082(2) 0.77024(15) 0.0207(7) Uani 1 1 d . . . . .
H10C H 0.6857 -0.0470 0.7615 0.025 Uiso 1 1 calc R . . . .
C15C C 0.5810(3) 0.37748(19) 0.83543(14) 0.0167(7) Uani 1 1 d . . . . .
C13C C 0.5998(2) 0.16854(19) 0.79927(13) 0.0152(7) Uani 1 1 d . . . . .
C17C C 0.6335(3) 0.5015(2) 0.84647(15) 0.0211(8) Uani 1 1 d . . . . .
C3C C 0.0164(3) 0.2534(2) 0.84469(15) 0.0242(8) Uani 1 1 d . . . . .
H3C H -0.0568 0.2785 0.8510 0.029 Uiso 1 1 calc R . . . .
C4C C 0.0509(3) 0.1732(2) 0.82955(14) 0.0200(7) Uani 1 1 d . . . . .
C19C C 0.4489(3) 0.5021(2) 0.84844(14) 0.0211(7) Uani 1 1 d . . . . .
H19C H 0.3783 0.5320 0.8507 0.025 Uiso 1 1 calc R . . . .
C18C C 0.5260(3) 0.5411(2) 0.85001(15) 0.0231(8) Uani 1 1 d . . . . .
H18C H 0.5067 0.5976 0.8537 0.028 Uiso 1 1 calc R . . . .
C2C C 0.0877(3) 0.2961(2) 0.85046(15) 0.0216(8) Uani 1 1 d . . . . .
H2C H 0.0632 0.3508 0.8604 0.026 Uiso 1 1 calc R . . . .
C23C C 0.7322(3) 0.6036(2) 0.79780(18) 0.0335(10) Uani 1 1 d . . . . .
H23J H 0.6646 0.6398 0.7945 0.050 Uiso 1 1 calc GR . . . .
H23K H 0.7598 0.5705 0.7634 0.050 Uiso 1 1 calc GR . . . .
H23L H 0.7830 0.6353 0.8002 0.050 Uiso 1 1 calc GR . . . .
C24C C 0.6725(3) 0.5990(2) 0.90561(16) 0.0291(9) Uani 1 1 d . . . . .
H24J H 0.6569 0.5617 0.9389 0.044 Uiso 1 1 calc GR . . . .
H24K H 0.6074 0.6385 0.9022 0.044 Uiso 1 1 calc GR . . . .
H24L H 0.7250 0.6268 0.9117 0.044 Uiso 1 1 calc GR . . . .
C21C C 0.7162(3) 0.5526(2) 0.84972(14) 0.0213(8) Uani 1 1 d . . . . .
C22C C 0.8217(3) 0.4931(2) 0.85676(17) 0.0300(9) Uani 1 1 d . . . . .
H22J H 0.8525 0.4623 0.8214 0.045 Uiso 1 1 calc GR . . . .
H22K H 0.8072 0.4563 0.8905 0.045 Uiso 1 1 calc GR . . . .
H22L H 0.8716 0.5235 0.8628 0.045 Uiso 1 1 calc GR . . . .
N2C N 0.5555(2) 0.24876(16) 0.81584(11) 0.0155(6) Uani 1 1 d . . . . .
N1C N 0.4181(2) 0.16966(16) 0.81432(11) 0.0151(6) Uani 1 1 d . . . . .
O1C O 0.26175(17) 0.30305(13) 0.84847(10) 0.0192(5) Uani 1 1 d . . . . .
O2C O 0.39606(17) 0.38175(13) 0.84488(10) 0.0184(5) Uani 1 1 d . . . . .
Ni1C Ni 0.40825(3) 0.27565(2) 0.83077(2) 0.01447(9) Uani 1 1 d . . . . .
Br1C Br -0.05002(3) 0.11413(2) 0.82416(2) 0.02900(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C21S H21S 1.0000 . ?
C21S Cl22 1.762(4) . ?
C21S Cl21 1.757(4) . ?
C21S Cl23 1.775(4) . ?
C11S H11S 1.0000 . ?
C11S Cl13 1.767(5) . ?
C11S Cl12 1.763(4) . ?
C11S Cl11 1.748(4) . ?
C1S H1S 1.0000 . ?
C1S Cl1S 1.762(4) . ?
C1S Cl2S 1.770(3) . ?
C1S Cl3S 1.756(3) . ?
C31S H31S 1.0000 . ?
C31S Cl33 1.755(4) . ?
C31S Cl31 1.763(4) . ?
C31S Cl32 1.771(4) . ?
C8B C9B 1.393(4) . ?
C8B C13B 1.394(4) . ?
C8B N1B 1.428(4) . ?
C7B H7B 0.9500 . ?
C7B C6B 1.424(4) . ?
C7B N1B 1.297(4) . ?
C9B H9B 0.9500 . ?
C9B C10B 1.386(5) . ?
C14B H14B 0.9500 . ?
C14B C15B 1.411(5) . ?
C14B N2B 1.299(4) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.376(5) . ?
C11B C10B 1.390(5) . ?
C4B C5B 1.369(5) . ?
C4B C3B 1.394(5) . ?
C4B Br1B 1.909(3) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.406(5) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.395(4) . ?
C1B C6B 1.427(5) . ?
C1B C2B 1.425(5) . ?
C1B O1B 1.301(4) . ?
C13B N2B 1.424(4) . ?
C3B H3B 0.9500 . ?
C3B C2B 1.363(5) . ?
C16B H16B 0.9500 . ?
C16B C17B 1.372(5) . ?
C16B C15B 1.419(5) . ?
C10B H10B 0.9500 . ?
C20B C19B 1.424(5) . ?
C20B C15B 1.413(5) . ?
C20B O2B 1.309(4) . ?
C24B H24A 0.9800 . ?
C24B H24B 0.9800 . ?
C24B H24C 0.9800 . ?
C24B C21B 1.475(5) . ?
C17B C18B 1.417(5) . ?
C17B C21B 1.540(5) . ?
C2B H2B 0.9500 . ?
C19B H19B 0.9500 . ?
C19B C18B 1.371(5) . ?
C18B H18B 0.9500 . ?
C21B C23B 1.546(5) . ?
C21B C22B 1.538(5) . ?
C23B H23A 0.9800 . ?
C23B H23B 0.9800 . ?
C23B H23C 0.9800 . ?
C22B H22A 0.9800 . ?
C22B H22B 0.9800 . ?
C22B H22C 0.9800 . ?
N1B Ni1B 1.863(3) . ?
N2B Ni1B 1.865(3) . ?
O2B Ni1B 1.845(2) . ?
O1B Ni1B 1.848(2) . ?
C1 C6 1.418(4) . ?
C1 C2 1.425(4) . ?
C1 O1 1.304(4) . ?
C6 C7 1.427(4) . ?
C6 C5 1.416(4) . ?
C20 C19 1.415(5) . ?
C20 C15 1.406(4) . ?
C20 O2 1.314(4) . ?
C7 H7 0.9500 . ?
C7 N1 1.301(4) . ?
C5 H5 0.9500 . ?
C5 C4 1.358(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.368(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.429(4) . ?
C16 C17 1.364(5) . ?
C4 C3 1.406(5) . ?
C4 Br1 1.904(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.424(4) . ?
C14 N2 1.304(4) . ?
C19 H19 0.9500 . ?
C19 C18 1.372(5) . ?
C13 C12 1.385(4) . ?
C13 N2 1.425(4) . ?
C13 C8 1.394(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.384(5) . ?
C9 C8 1.394(4) . ?
C3 H3 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.415(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.384(5) . ?
C11 H11 0.9500 . ?
C11 C10 1.393(5) . ?
C10 H10 0.9500 . ?
C17 C21 1.542(5) . ?
C21 C22 1.527(5) . ?
C21 C24 1.553(5) . ?
C21 C23 1.512(5) . ?
C22 H22D 0.9800 . ?
C22 H22E 0.9800 . ?
C22 H22F 0.9800 . ?
C24 H24D 0.9800 . ?
C24 H24E 0.9800 . ?
C24 H24F 0.9800 . ?
C23 H23D 0.9800 . ?
C23 H23E 0.9800 . ?
C23 H23F 0.9800 . ?
N2 Ni1 1.859(3) . ?
N1 C8 1.430(4) . ?
N1 Ni1 1.862(3) . ?
O1 Ni1 1.853(2) . ?
O2 Ni1 1.848(2) . ?
C23D H23G 0.9800 . ?
C23D H23H 0.9800 . ?
C23D H23I 0.9800 . ?
C23D C21D 1.518(5) . ?
C15D C20D 1.416(4) . ?
C15D C14D 1.411(4) . ?
C15D C16D 1.421(4) . ?
C1D C2D 1.416(4) . ?
C1D C6D 1.418(5) . ?
C1D O1D 1.307(4) . ?
C12D H12D 0.9500 . ?
C12D C13D 1.391(4) . ?
C12D C11D 1.378(5) . ?
C20D C19D 1.412(4) . ?
C20D O2D 1.310(4) . ?
C2D H2D 0.9500 . ?
C2D C3D 1.375(5) . ?
C7D H7D 0.9500 . ?
C7D C6D 1.414(4) . ?
C7D N1D 1.307(4) . ?
C14D H14D 0.9500 . ?
C14D N2D 1.310(4) . ?
C16D H16D 0.9500 . ?
C16D C17D 1.365(4) . ?
C13D C8D 1.395(4) . ?
C13D N2D 1.424(4) . ?
C5D H5D 0.9500 . ?
C5D C4D 1.359(5) . ?
C5D C6D 1.413(4) . ?
C4D C3D 1.398(5) . ?
C4D Br1D 1.912(3) . ?
C8D C9D 1.399(4) . ?
C8D N1D 1.423(4) . ?
C9D H9D 0.9500 . ?
C9D C10D 1.381(5) . ?
C3D H3D 0.9500 . ?
C10D H10D 0.9500 . ?
C10D C11D 1.393(5) . ?
C11D H11D 0.9500 . ?
C21D C17D 1.556(4) . ?
C21D C22D 1.528(5) . ?
C21D C24D 1.541(5) . ?
C19D H19D 0.9500 . ?
C19D C18D 1.373(5) . ?
C17D C18D 1.413(5) . ?
C22D H22G 0.9800 . ?
C22D H22H 0.9800 . ?
C22D H22I 0.9800 . ?
C18D H18D 0.9500 . ?
C24D H24G 0.9800 . ?
C24D H24H 0.9800 . ?
C24D H24I 0.9800 . ?
N1D Ni1D 1.859(3) . ?
N2D Ni1D 1.857(3) . ?
O1D Ni1D 1.849(2) . ?
O2D Ni1D 1.845(2) . ?
C5C H5C 0.9500 . ?
C5C C6C 1.409(4) . ?
C5C C4C 1.364(5) . ?
C8C C9C 1.390(4) . ?
C8C C13C 1.397(4) . ?
C8C N1C 1.433(4) . ?
C12C H12C 0.9500 . ?
C12C C11C 1.377(5) . ?
C12C C13C 1.395(4) . ?
C16C H16C 0.9500 . ?
C16C C15C 1.422(5) . ?
C16C C17C 1.371(5) . ?
C7C H7C 0.9500 . ?
C7C C6C 1.430(4) . ?
C7C N1C 1.299(4) . ?
C11C H11C 0.9500 . ?
C11C C10C 1.392(5) . ?
C9C H9C 0.9500 . ?
C9C C10C 1.378(5) . ?
C6C C1C 1.416(5) . ?
C1C C2C 1.422(5) . ?
C1C O1C 1.302(4) . ?
C14C H14C 0.9500 . ?
C14C C15C 1.419(4) . ?
C14C N2C 1.302(4) . ?
C20C C15C 1.420(4) . ?
C20C C19C 1.424(4) . ?
C20C O2C 1.303(4) . ?
C10C H10C 0.9500 . ?
C13C N2C 1.415(4) . ?
C17C C18C 1.419(5) . ?
C17C C21C 1.585(5) . ?
C3C H3C 0.9500 . ?
C3C C4C 1.396(5) . ?
C3C C2C 1.369(5) . ?
C4C Br1C 1.903(3) . ?
C19C H19C 0.9500 . ?
C19C C18C 1.364(5) . ?
C18C H18C 0.9500 . ?
C2C H2C 0.9500 . ?
C23C H23J 0.9800 . ?
C23C H23K 0.9800 . ?
C23C H23L 0.9800 . ?
C23C C21C 1.440(5) . ?
C24C H24J 0.9800 . ?
C24C H24K 0.9800 . ?
C24C H24L 0.9800 . ?
C24C C21C 1.524(5) . ?
C21C C22C 1.562(5) . ?
C22C H22J 0.9800 . ?
C22C H22K 0.9800 . ?
C22C H22L 0.9800 . ?
N2C Ni1C 1.861(3) . ?
N1C Ni1C 1.865(3) . ?
O1C Ni1C 1.850(2) . ?
O2C Ni1C 1.845(2) . ?

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
Cl22 C21S H21S 109.2 . . ?
Cl22 C21S Cl23 109.6(2) . . ?
Cl21 C21S H21S 109.2 . . ?
Cl21 C21S Cl22 109.6(2) . . ?
Cl21 C21S Cl23 109.9(2) . . ?
Cl23 C21S H21S 109.2 . . ?
Cl13 C11S H11S 108.7 . . ?
Cl12 C11S H11S 108.7 . . ?
Cl12 C11S Cl13 110.3(2) . . ?
Cl11 C11S H11S 108.7 . . ?
Cl11 C11S Cl13 109.5(2) . . ?
Cl11 C11S Cl12 110.8(2) . . ?
Cl1S C1S H1S 108.9 . . ?
Cl1S C1S Cl2S 110.34(18) . . ?
Cl2S C1S H1S 108.9 . . ?
Cl3S C1S H1S 108.9 . . ?
Cl3S C1S Cl1S 110.39(19) . . ?
Cl3S C1S Cl2S 109.41(19) . . ?
Cl33 C31S H31S 108.9 . . ?
Cl33 C31S Cl31 110.7(2) . . ?
Cl33 C31S Cl32 110.24(19) . . ?
Cl31 C31S H31S 108.9 . . ?
Cl31 C31S Cl32 109.1(2) . . ?
Cl32 C31S H31S 108.9 . . ?
C9B C8B C13B 120.0(3) . . ?
C9B C8B N1B 126.3(3) . . ?
C13B C8B N1B 113.7(3) . . ?
C6B C7B H7B 117.5 . . ?
N1B C7B H7B 117.5 . . ?
N1B C7B C6B 125.0(3) . . ?
C8B C9B H9B 120.3 . . ?
C10B C9B C8B 119.5(3) . . ?
C10B C9B H9B 120.3 . . ?
C15B C14B H14B 117.1 . . ?
N2B C14B H14B 117.1 . . ?
N2B C14B C15B 125.8(3) . . ?
C12B C11B H11B 119.6 . . ?
C12B C11B C10B 120.9(3) . . ?
C10B C11B H11B 119.6 . . ?
C5B C4B C3B 121.1(3) . . ?
C5B C4B Br1B 119.5(3) . . ?
C3B C4B Br1B 119.4(3) . . ?
C4B C5B H5B 120.2 . . ?
C4B C5B C6B 119.6(3) . . ?
C6B C5B H5B 120.2 . . ?
C11B C12B H12B 120.3 . . ?
C11B C12B C13B 119.3(3) . . ?
C13B C12B H12B 120.3 . . ?
C2B C1B C6B 116.8(3) . . ?
O1B C1B C6B 124.2(3) . . ?
O1B C1B C2B 119.0(3) . . ?
C8B C13B C12B 120.1(3) . . ?
C8B C13B N2B 114.1(3) . . ?
C12B C13B N2B 125.8(3) . . ?
C4B C3B H3B 119.8 . . ?
C2B C3B C4B 120.3(3) . . ?
C2B C3B H3B 119.8 . . ?
C17B C16B H16B 118.7 . . ?
C17B C16B C15B 122.5(3) . . ?
C15B C16B H16B 118.7 . . ?
C9B C10B C11B 120.1(3) . . ?
C9B C10B H10B 120.0 . . ?
C11B C10B H10B 120.0 . . ?
C15B C20B C19B 116.4(3) . . ?
O2B C20B C19B 119.0(3) . . ?
O2B C20B C15B 124.7(3) . . ?
C7B C6B C1B 121.5(3) . . ?
C5B C6B C7B 117.7(3) . . ?
C5B C6B C1B 120.7(3) . . ?
H24A C24B H24B 109.5 . . ?
H24A C24B H24C 109.5 . . ?
H24B C24B H24C 109.5 . . ?
C21B C24B H24A 109.5 . . ?
C21B C24B H24B 109.5 . . ?
C21B C24B H24C 109.5 . . ?
C16B C17B C18B 116.1(3) . . ?
C16B C17B C21B 124.2(3) . . ?
C18B C17B C21B 119.6(3) . . ?
C1B C2B H2B 119.3 . . ?
C3B C2B C1B 121.4(3) . . ?
C3B C2B H2B 119.3 . . ?
C20B C19B H19B 119.5 . . ?
C18B C19B C20B 121.0(3) . . ?
C18B C19B H19B 119.5 . . ?
C17B C18B H18B 118.5 . . ?
C19B C18B C17B 123.1(3) . . ?
C19B C18B H18B 118.5 . . ?
C24B C21B C17B 108.8(3) . . ?
C24B C21B C23B 109.9(3) . . ?
C24B C21B C22B 110.4(3) . . ?
C17B C21B C23B 108.7(3) . . ?
C22B C21B C17B 111.3(3) . . ?
C22B C21B C23B 107.7(3) . . ?
C14B C15B C16B 118.2(3) . . ?
C14B C15B C20B 121.1(3) . . ?
C20B C15B C16B 120.6(3) . . ?
C21B C23B H23A 109.5 . . ?
C21B C23B H23B 109.5 . . ?
C21B C23B H23C 109.5 . . ?
H23A C23B H23B 109.5 . . ?
H23A C23B H23C 109.5 . . ?
H23B C23B H23C 109.5 . . ?
C21B C22B H22A 109.5 . . ?
C21B C22B H22B 109.5 . . ?
C21B C22B H22C 109.5 . . ?
H22A C22B H22B 109.5 . . ?
H22A C22B H22C 109.5 . . ?
H22B C22B H22C 109.5 . . ?
C8B N1B Ni1B 112.9(2) . . ?
C7B N1B C8B 120.5(3) . . ?
C7B N1B Ni1B 126.5(2) . . ?
C14B N2B C13B 121.2(3) . . ?
C14B N2B Ni1B 125.8(2) . . ?
C13B N2B Ni1B 112.8(2) . . ?
C20B O2B Ni1B 127.0(2) . . ?
C1B O1B Ni1B 127.3(2) . . ?
N1B Ni1B N2B 86.35(12) . . ?
O2B Ni1B N1B 178.28(11) . . ?
O2B Ni1B N2B 94.75(11) . . ?
O2B Ni1B O1B 84.10(10) . . ?
O1B Ni1B N1B 94.86(11) . . ?
O1B Ni1B N2B 177.12(11) . . ?
C6 C1 C2 117.1(3) . . ?
O1 C1 C6 124.1(3) . . ?
O1 C1 C2 118.8(3) . . ?
C1 C6 C7 121.8(3) . . ?
C5 C6 C1 120.7(3) . . ?
C5 C6 C7 117.6(3) . . ?
C15 C20 C19 116.6(3) . . ?
O2 C20 C19 119.4(3) . . ?
O2 C20 C15 124.0(3) . . ?
C6 C7 H7 117.4 . . ?
N1 C7 C6 125.2(3) . . ?
N1 C7 H7 117.4 . . ?
C6 C5 H5 120.2 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.2 . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2 119.3 . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C17 C16 C15 122.4(3) . . ?
C5 C4 C3 121.2(3) . . ?
C5 C4 Br1 119.9(3) . . ?
C3 C4 Br1 118.9(2) . . ?
C15 C14 H14 117.3 . . ?
N2 C14 H14 117.3 . . ?
N2 C14 C15 125.5(3) . . ?
C20 C19 H19 119.3 . . ?
C18 C19 C20 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C12 C13 N2 126.2(3) . . ?
C12 C13 C8 120.2(3) . . ?
C8 C13 N2 113.6(3) . . ?
C10 C9 H9 120.4 . . ?
C10 C9 C8 119.3(3) . . ?
C8 C9 H9 120.4 . . ?
C2 C3 C4 119.8(3) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C19 C18 H18 118.6 . . ?
C19 C18 C17 122.7(3) . . ?
C17 C18 H18 118.6 . . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.7(3) . . ?
C11 C12 H12 120.2 . . ?
C12 C11 H11 119.9 . . ?
C12 C11 C10 120.2(3) . . ?
C10 C11 H11 119.9 . . ?
C9 C10 C11 120.5(3) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C20 C15 C16 120.5(3) . . ?
C20 C15 C14 121.9(3) . . ?
C14 C15 C16 117.4(3) . . ?
C16 C17 C18 116.4(3) . . ?
C16 C17 C21 123.6(3) . . ?
C18 C17 C21 119.9(3) . . ?
C17 C21 C24 107.1(3) . . ?
C22 C21 C17 111.4(3) . . ?
C22 C21 C24 107.4(3) . . ?
C23 C21 C17 111.6(3) . . ?
C23 C21 C22 109.9(3) . . ?
C23 C21 C24 109.4(3) . . ?
C21 C22 H22D 109.5 . . ?
C21 C22 H22E 109.5 . . ?
C21 C22 H22F 109.5 . . ?
H22D C22 H22E 109.5 . . ?
H22D C22 H22F 109.5 . . ?
H22E C22 H22F 109.5 . . ?
C21 C24 H24D 109.5 . . ?
C21 C24 H24E 109.5 . . ?
C21 C24 H24F 109.5 . . ?
H24D C24 H24E 109.5 . . ?
H24D C24 H24F 109.5 . . ?
H24E C24 H24F 109.5 . . ?
C21 C23 H23D 109.5 . . ?
C21 C23 H23E 109.5 . . ?
C21 C23 H23F 109.5 . . ?
H23D C23 H23E 109.5 . . ?
H23D C23 H23F 109.5 . . ?
H23E C23 H23F 109.5 . . ?
C14 N2 C13 120.5(3) . . ?
C14 N2 Ni1 125.8(2) . . ?
C13 N2 Ni1 113.7(2) . . ?
C7 N1 C8 120.3(3) . . ?
C7 N1 Ni1 126.3(2) . . ?
C8 N1 Ni1 113.4(2) . . ?
C1 O1 Ni1 127.6(2) . . ?
C20 O2 Ni1 127.3(2) . . ?
C13 C8 C9 120.2(3) . . ?
C13 C8 N1 113.5(3) . . ?
C9 C8 N1 126.3(3) . . ?
N2 Ni1 N1 85.81(11) . . ?
O1 Ni1 N2 176.90(10) . . ?
O1 Ni1 N1 94.93(10) . . ?
O2 Ni1 N2 95.19(10) . . ?
O2 Ni1 N1 176.04(11) . . ?
O2 Ni1 O1 84.28(9) . . ?
H23G C23D H23H 109.5 . . ?
H23G C23D H23I 109.5 . . ?
H23H C23D H23I 109.5 . . ?
C21D C23D H23G 109.5 . . ?
C21D C23D H23H 109.5 . . ?
C21D C23D H23I 109.5 . . ?
C20D C15D C16D 119.7(3) . . ?
C14D C15D C20D 122.0(3) . . ?
C14D C15D C16D 118.3(3) . . ?
C2D C1D C6D 117.8(3) . . ?
O1D C1D C2D 118.4(3) . . ?
O1D C1D C6D 123.8(3) . . ?
C13D C12D H12D 120.1 . . ?
C11D C12D H12D 120.1 . . ?
C11D C12D C13D 119.8(3) . . ?
C19D C20D C15D 116.9(3) . . ?
O2D C20D C15D 124.2(3) . . ?
O2D C20D C19D 118.9(3) . . ?
C1D C2D H2D 119.3 . . ?
C3D C2D C1D 121.4(3) . . ?
C3D C2D H2D 119.3 . . ?
C6D C7D H7D 117.6 . . ?
N1D C7D H7D 117.6 . . ?
N1D C7D C6D 124.8(3) . . ?
C15D C14D H14D 117.3 . . ?
N2D C14D C15D 125.4(3) . . ?
N2D C14D H14D 117.3 . . ?
C15D C16D H16D 118.5 . . ?
C17D C16D C15D 122.9(3) . . ?
C17D C16D H16D 118.5 . . ?
C12D C13D C8D 120.0(3) . . ?
C12D C13D N2D 126.3(3) . . ?
C8D C13D N2D 113.6(3) . . ?
C4D C5D H5D 120.0 . . ?
C4D C5D C6D 120.1(3) . . ?
C6D C5D H5D 120.0 . . ?
C5D C4D C3D 121.4(3) . . ?
C5D C4D Br1D 119.2(3) . . ?
C3D C4D Br1D 119.3(3) . . ?
C13D C8D C9D 120.0(3) . . ?
C13D C8D N1D 113.3(3) . . ?
C9D C8D N1D 126.7(3) . . ?
C8D C9D H9D 120.3 . . ?
C10D C9D C8D 119.4(3) . . ?
C10D C9D H9D 120.3 . . ?
C2D C3D C4D 119.5(3) . . ?
C2D C3D H3D 120.3 . . ?
C4D C3D H3D 120.3 . . ?
C9D C10D H10D 119.8 . . ?
C9D C10D C11D 120.4(3) . . ?
C11D C10D H10D 119.8 . . ?
C12D C11D C10D 120.4(3) . . ?
C12D C11D H11D 119.8 . . ?
C10D C11D H11D 119.8 . . ?
C23D C21D C17D 110.2(3) . . ?
C23D C21D C22D 109.7(3) . . ?
C23D C21D C24D 109.8(3) . . ?
C22D C21D C17D 111.3(3) . . ?
C22D C21D C24D 108.9(3) . . ?
C24D C21D C17D 106.9(3) . . ?
C7D C6D C1D 122.6(3) . . ?
C5D C6D C1D 119.8(3) . . ?
C5D C6D C7D 117.6(3) . . ?
C20D C19D H19D 119.4 . . ?
C18D C19D C20D 121.2(3) . . ?
C18D C19D H19D 119.4 . . ?
C16D C17D C21D 123.7(3) . . ?
C16D C17D C18D 116.5(3) . . ?
C18D C17D C21D 119.8(3) . . ?
C21D C22D H22G 109.5 . . ?
C21D C22D H22H 109.5 . . ?
C21D C22D H22I 109.5 . . ?
H22G C22D H22H 109.5 . . ?
H22G C22D H22I 109.5 . . ?
H22H C22D H22I 109.5 . . ?
C19D C18D C17D 122.6(3) . . ?
C19D C18D H18D 118.7 . . ?
C17D C18D H18D 118.7 . . ?
C21D C24D H24G 109.5 . . ?
C21D C24D H24H 109.5 . . ?
C21D C24D H24I 109.5 . . ?
H24G C24D H24H 109.5 . . ?
H24G C24D H24I 109.5 . . ?
H24H C24D H24I 109.5 . . ?
C7D N1D C8D 120.1(3) . . ?
C7D N1D Ni1D 126.1(2) . . ?
C8D N1D Ni1D 113.7(2) . . ?
C14D N2D C13D 120.5(3) . . ?
C14D N2D Ni1D 125.8(2) . . ?
C13D N2D Ni1D 113.6(2) . . ?
C1D O1D Ni1D 127.2(2) . . ?
C20D O2D Ni1D 127.1(2) . . ?
N2D Ni1D N1D 85.73(11) . . ?
O1D Ni1D N1D 95.31(10) . . ?
O1D Ni1D N2D 176.88(11) . . ?
O2D Ni1D N1D 178.50(11) . . ?
O2D Ni1D N2D 95.38(11) . . ?
O2D Ni1D O1D 83.63(10) . . ?
C6C C5C H5C 120.0 . . ?
C4C C5C H5C 120.0 . . ?
C4C C5C C6C 120.0(3) . . ?
C9C C8C C13C 120.6(3) . . ?
C9C C8C N1C 126.3(3) . . ?
C13C C8C N1C 113.1(3) . . ?
C11C C12C H12C 120.0 . . ?
C11C C12C C13C 120.1(3) . . ?
C13C C12C H12C 120.0 . . ?
C15C C16C H16C 118.7 . . ?
C17C C16C H16C 118.7 . . ?
C17C C16C C15C 122.6(3) . . ?
C6C C7C H7C 117.5 . . ?
N1C C7C H7C 117.5 . . ?
N1C C7C C6C 125.1(3) . . ?
C12C C11C H11C 119.8 . . ?
C12C C11C C10C 120.4(3) . . ?
C10C C11C H11C 119.8 . . ?
C8C C9C H9C 120.2 . . ?
C10C C9C C8C 119.5(3) . . ?
C10C C9C H9C 120.2 . . ?
C5C C6C C7C 117.6(3) . . ?
C5C C6C C1C 120.5(3) . . ?
C1C C6C C7C 121.9(3) . . ?
C6C C1C C2C 117.3(3) . . ?
O1C C1C C6C 124.0(3) . . ?
O1C C1C C2C 118.7(3) . . ?
C15C C14C H14C 117.3 . . ?
N2C C14C H14C 117.3 . . ?
N2C C14C C15C 125.4(3) . . ?
C15C C20C C19C 116.4(3) . . ?
O2C C20C C15C 124.3(3) . . ?
O2C C20C C19C 119.2(3) . . ?
C11C C10C H10C 119.9 . . ?
C9C C10C C11C 120.3(3) . . ?
C9C C10C H10C 119.9 . . ?
C14C C15C C16C 118.3(3) . . ?
C14C C15C C20C 121.4(3) . . ?
C20C C15C C16C 120.3(3) . . ?
C8C C13C N2C 114.2(3) . . ?
C12C C13C C8C 119.1(3) . . ?
C12C C13C N2C 126.7(3) . . ?
C16C C17C C18C 116.0(3) . . ?
C16C C17C C21C 124.8(3) . . ?
C18C C17C C21C 119.1(3) . . ?
C4C C3C H3C 119.9 . . ?
C2C C3C H3C 119.9 . . ?
C2C C3C C4C 120.3(3) . . ?
C5C C4C C3C 120.8(3) . . ?
C5C C4C Br1C 119.7(3) . . ?
C3C C4C Br1C 119.5(3) . . ?
C20C C19C H19C 119.5 . . ?
C18C C19C C20C 121.0(3) . . ?
C18C C19C H19C 119.5 . . ?
C17C C18C H18C 118.3 . . ?
C19C C18C C17C 123.4(3) . . ?
C19C C18C H18C 118.3 . . ?
C1C C2C H2C 119.4 . . ?
C3C C2C C1C 121.2(3) . . ?
C3C C2C H2C 119.4 . . ?
H23J C23C H23K 109.5 . . ?
H23J C23C H23L 109.5 . . ?
H23K C23C H23L 109.5 . . ?
C21C C23C H23J 109.5 . . ?
C21C C23C H23K 109.5 . . ?
C21C C23C H23L 109.5 . . ?
H24J C24C H24K 109.5 . . ?
H24J C24C H24L 109.5 . . ?
H24K C24C H24L 109.5 . . ?
C21C C24C H24J 109.5 . . ?
C21C C24C H24K 109.5 . . ?
C21C C24C H24L 109.5 . . ?
C23C C21C C17C 109.8(3) . . ?
C23C C21C C24C 113.2(3) . . ?
C23C C21C C22C 111.5(3) . . ?
C24C C21C C17C 106.8(3) . . ?
C24C C21C C22C 107.1(3) . . ?
C22C C21C C17C 108.2(3) . . ?
C21C C22C H22J 109.5 . . ?
C21C C22C H22K 109.5 . . ?
C21C C22C H22L 109.5 . . ?
H22J C22C H22K 109.5 . . ?
H22J C22C H22L 109.5 . . ?
H22K C22C H22L 109.5 . . ?
C14C N2C C13C 120.6(3) . . ?
C14C N2C Ni1C 125.8(2) . . ?
C13C N2C Ni1C 113.5(2) . . ?
C8C N1C Ni1C 113.3(2) . . ?
C7C N1C C8C 120.6(3) . . ?
C7C N1C Ni1C 126.1(2) . . ?
C1C O1C Ni1C 127.4(2) . . ?
C20C O2C Ni1C 127.2(2) . . ?
N2C Ni1C N1C 85.91(11) . . ?
O1C Ni1C N2C 177.87(11) . . ?
O1C Ni1C N1C 95.01(11) . . ?
O2C Ni1C N2C 95.13(11) . . ?
O2C Ni1C N1C 177.94(11) . . ?
O2C Ni1C O1C 84.01(10) . . ?

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
C8B C9B C10B C11B 0.6(5) . . . . ?
C8B C13B N2B C14B -171.0(3) . . . . ?
C8B C13B N2B Ni1B 3.7(3) . . . . ?
C8B N1B Ni1B N2B 0.2(2) . . . . ?
C8B N1B Ni1B O1B 177.5(2) . . . . ?
C7B N1B Ni1B N2B 178.3(3) . . . . ?
C7B N1B Ni1B O1B -4.3(3) . . . . ?
C9B C8B C13B C12B -3.6(5) . . . . ?
C9B C8B C13B N2B 176.9(3) . . . . ?
C9B C8B N1B C7B 3.0(5) . . . . ?
C9B C8B N1B Ni1B -178.7(3) . . . . ?
C14B N2B Ni1B N1B 172.3(3) . . . . ?
C14B N2B Ni1B O2B -9.0(3) . . . . ?
C11B C12B C13B C8B 3.2(5) . . . . ?
C11B C12B C13B N2B -177.4(3) . . . . ?
C4B C5B C6B C7B 178.8(3) . . . . ?
C4B C5B C6B C1B -0.7(5) . . . . ?
C4B C3B C2B C1B -1.0(5) . . . . ?
C5B C4B C3B C2B 0.9(5) . . . . ?
C12B C11B C10B C9B -1.1(5) . . . . ?
C12B C13B N2B C14B 9.6(5) . . . . ?
C12B C13B N2B Ni1B -175.7(3) . . . . ?
C1B O1B Ni1B N1B 8.6(3) . . . . ?
C1B O1B Ni1B O2B -170.0(3) . . . . ?
C13B C8B C9B C10B 1.7(5) . . . . ?
C13B C8B N1B C7B -176.4(3) . . . . ?
C13B C8B N1B Ni1B 1.9(3) . . . . ?
C13B N2B Ni1B N1B -2.1(2) . . . . ?
C13B N2B Ni1B O2B 176.5(2) . . . . ?
C3B C4B C5B C6B 0.0(5) . . . . ?
C16B C17B C18B C19B -4.4(5) . . . . ?
C16B C17B C21B C24B -114.4(4) . . . . ?
C16B C17B C21B C23B 125.9(4) . . . . ?
C16B C17B C21B C22B 7.4(5) . . . . ?
C10B C11B C12B C13B -0.9(5) . . . . ?
C20B C19B C18B C17B 0.0(6) . . . . ?
C20B O2B Ni1B N2B 5.2(3) . . . . ?
C20B O2B Ni1B O1B -172.1(3) . . . . ?
C6B C7B N1B C8B 177.5(3) . . . . ?
C6B C7B N1B Ni1B -0.5(5) . . . . ?
C6B C1B C2B C3B 0.3(5) . . . . ?
C6B C1B O1B Ni1B -8.1(5) . . . . ?
C17B C16B C15B C14B -177.6(3) . . . . ?
C17B C16B C15B C20B 0.8(5) . . . . ?
C2B C1B C6B C7B -178.9(3) . . . . ?
C2B C1B C6B C5B 0.5(5) . . . . ?
C2B C1B O1B Ni1B 171.9(2) . . . . ?
C19B C20B C15B C14B 173.2(3) . . . . ?
C19B C20B C15B C16B -5.1(5) . . . . ?
C19B C20B O2B Ni1B -178.7(2) . . . . ?
C18B C17B C21B C24B 63.4(4) . . . . ?
C18B C17B C21B C23B -56.3(5) . . . . ?
C18B C17B C21B C22B -174.7(3) . . . . ?
C21B C17B C18B C19B 177.6(3) . . . . ?
C15B C14B N2B C13B -179.6(3) . . . . ?
C15B C14B N2B Ni1B 6.4(5) . . . . ?
C15B C16B C17B C18B 3.9(5) . . . . ?
C15B C16B C17B C21B -178.1(3) . . . . ?
C15B C20B C19B C18B 4.7(5) . . . . ?
C15B C20B O2B Ni1B 1.5(5) . . . . ?
N1B C8B C9B C10B -177.7(3) . . . . ?
N1B C8B C13B C12B 175.8(3) . . . . ?
N1B C8B C13B N2B -3.6(4) . . . . ?
N1B C7B C6B C5B -176.0(3) . . . . ?
N1B C7B C6B C1B 3.4(5) . . . . ?
N2B C14B C15B C16B -178.9(3) . . . . ?
N2B C14B C15B C20B 2.8(5) . . . . ?
O2B C20B C19B C18B -175.1(3) . . . . ?
O2B C20B C15B C14B -7.0(5) . . . . ?
O2B C20B C15B C16B 174.7(3) . . . . ?
O1B C1B C6B C7B 1.1(5) . . . . ?
O1B C1B C6B C5B -179.5(3) . . . . ?
O1B C1B C2B C3B -179.7(3) . . . . ?
Br1B C4B C5B C6B -179.5(2) . . . . ?
Br1B C4B C3B C2B -179.7(3) . . . . ?
C1 C6 C7 N1 -0.4(5) . . . . ?
C1 C6 C5 C4 -1.1(5) . . . . ?
C1 C2 C3 C4 1.3(5) . . . . ?
C1 O1 Ni1 N1 0.4(3) . . . . ?
C1 O1 Ni1 O2 -175.7(3) . . . . ?
C6 C1 C2 C3 -2.3(5) . . . . ?
C6 C1 O1 Ni1 1.0(4) . . . . ?
C6 C7 N1 C8 -179.4(3) . . . . ?
C6 C7 N1 Ni1 2.3(5) . . . . ?
C6 C5 C4 C3 0.0(5) . . . . ?
C6 C5 C4 Br1 -179.9(2) . . . . ?
C20 C19 C18 C17 1.2(5) . . . . ?
C20 O2 Ni1 N2 -3.2(3) . . . . ?
C20 O2 Ni1 O1 179.8(3) . . . . ?
C7 C6 C5 C4 -179.2(3) . . . . ?
C7 N1 C8 C13 177.7(3) . . . . ?
C7 N1 C8 C9 -3.1(5) . . . . ?
C7 N1 Ni1 N2 -179.0(3) . . . . ?
C7 N1 Ni1 O1 -2.1(3) . . . . ?
C5 C6 C7 N1 177.7(3) . . . . ?
C5 C4 C3 C2 -0.1(5) . . . . ?
C2 C1 C6 C7 -179.8(3) . . . . ?
C2 C1 C6 C5 2.1(4) . . . . ?
C2 C1 O1 Ni1 179.5(2) . . . . ?
C16 C17 C21 C22 6.0(5) . . . . ?
C16 C17 C21 C24 -111.1(4) . . . . ?
C16 C17 C21 C23 129.3(4) . . . . ?
C14 N2 Ni1 N1 -178.5(3) . . . . ?
C14 N2 Ni1 O2 -2.3(3) . . . . ?
C19 C20 C15 C16 -0.6(5) . . . . ?
C19 C20 C15 C14 173.5(3) . . . . ?
C19 C20 O2 Ni1 -171.8(2) . . . . ?
C19 C18 C17 C16 0.2(5) . . . . ?
C19 C18 C17 C21 -175.3(3) . . . . ?
C13 C12 C11 C10 1.2(5) . . . . ?
C13 N2 Ni1 N1 -0.9(2) . . . . ?
C13 N2 Ni1 O2 175.3(2) . . . . ?
C18 C17 C21 C22 -178.8(3) . . . . ?
C18 C17 C21 C24 64.1(4) . . . . ?
C18 C17 C21 C23 -55.6(5) . . . . ?
C12 C13 N2 C14 -1.1(5) . . . . ?
C12 C13 N2 Ni1 -178.8(3) . . . . ?
C12 C13 C8 C9 1.7(5) . . . . ?
C12 C13 C8 N1 -179.0(3) . . . . ?
C12 C11 C10 C9 -0.2(5) . . . . ?
C10 C9 C8 C13 -0.7(5) . . . . ?
C10 C9 C8 N1 -179.9(3) . . . . ?
C15 C20 C19 C18 -0.9(5) . . . . ?
C15 C20 O2 Ni1 7.4(4) . . . . ?
C15 C16 C17 C18 -1.7(5) . . . . ?
C15 C16 C17 C21 173.6(3) . . . . ?
C15 C14 N2 C13 -173.4(3) . . . . ?
C15 C14 N2 Ni1 4.0(5) . . . . ?
C17 C16 C15 C20 2.0(5) . . . . ?
C17 C16 C15 C14 -172.3(3) . . . . ?
N2 C14 C15 C20 -0.2(5) . . . . ?
N2 C14 C15 C16 174.0(3) . . . . ?
N2 C13 C12 C11 175.7(3) . . . . ?
N2 C13 C8 C9 -176.2(3) . . . . ?
N2 C13 C8 N1 3.1(4) . . . . ?
O1 C1 C6 C7 -1.3(5) . . . . ?
O1 C1 C6 C5 -179.4(3) . . . . ?
O1 C1 C2 C3 179.2(3) . . . . ?
O2 C20 C19 C18 178.3(3) . . . . ?
O2 C20 C15 C16 -179.8(3) . . . . ?
O2 C20 C15 C14 -5.8(5) . . . . ?
C8 C13 C12 C11 -1.9(5) . . . . ?
C8 C13 N2 C14 176.7(3) . . . . ?
C8 C13 N2 Ni1 -1.0(3) . . . . ?
C8 C9 C10 C11 0.0(5) . . . . ?
C8 N1 Ni1 N2 2.6(2) . . . . ?
C8 N1 Ni1 O1 179.5(2) . . . . ?
Ni1 N1 C8 C13 -3.8(3) . . . . ?
Ni1 N1 C8 C9 175.4(3) . . . . ?
Br1 C4 C3 C2 179.8(2) . . . . ?
C23D C21D C17D C16D 126.9(3) . . . . ?
C23D C21D C17D C18D -55.9(4) . . . . ?
C15D C20D C19D C18D -4.1(5) . . . . ?
C15D C20D O2D Ni1D -1.2(5) . . . . ?
C15D C14D N2D C13D -179.3(3) . . . . ?
C15D C14D N2D Ni1D -2.8(5) . . . . ?
C15D C16D C17D C21D 175.3(3) . . . . ?
C15D C16D C17D C18D -1.9(5) . . . . ?
C1D C2D C3D C4D -1.8(5) . . . . ?
C1D O1D Ni1D N1D -3.4(3) . . . . ?
C1D O1D Ni1D O2D 175.5(3) . . . . ?
C12D C13D C8D C9D -0.1(5) . . . . ?
C12D C13D C8D N1D 178.3(3) . . . . ?
C12D C13D N2D C14D -1.4(5) . . . . ?
C12D C13D N2D Ni1D -178.4(3) . . . . ?
C20D C15D C14D N2D -1.8(5) . . . . ?
C20D C15D C16D C17D -1.3(5) . . . . ?
C20D C19D C18D C17D 1.0(5) . . . . ?
C20D O2D Ni1D N2D -2.3(3) . . . . ?
C20D O2D Ni1D O1D 174.8(3) . . . . ?
C2D C1D C6D C7D 179.9(3) . . . . ?
C2D C1D C6D C5D -0.5(5) . . . . ?
C2D C1D O1D Ni1D -177.1(2) . . . . ?
C7D N1D Ni1D N2D 178.7(3) . . . . ?
C7D N1D Ni1D O1D 1.6(3) . . . . ?
C14D C15D C20D C19D -175.8(3) . . . . ?
C14D C15D C20D O2D 3.9(5) . . . . ?
C14D C15D C16D C17D 178.8(3) . . . . ?
C14D N2D Ni1D N1D -176.9(3) . . . . ?
C14D N2D Ni1D O2D 4.2(3) . . . . ?
C16D C15D C20D C19D 4.2(5) . . . . ?
C16D C15D C20D O2D -176.1(3) . . . . ?
C16D C15D C14D N2D 178.1(3) . . . . ?
C16D C17D C18D C19D 2.1(5) . . . . ?
C13D C12D C11D C10D 0.4(5) . . . . ?
C13D C8D C9D C10D -0.1(5) . . . . ?
C13D C8D N1D C7D -178.5(3) . . . . ?
C13D C8D N1D Ni1D 0.5(3) . . . . ?
C13D N2D Ni1D N1D -0.1(2) . . . . ?
C13D N2D Ni1D O2D -179.1(2) . . . . ?
C5D C4D C3D C2D 0.8(5) . . . . ?
C4D C5D C6D C1D -0.5(5) . . . . ?
C4D C5D C6D C7D 179.1(3) . . . . ?
C8D C13D N2D C14D 177.4(3) . . . . ?
C8D C13D N2D Ni1D 0.4(3) . . . . ?
C8D C9D C10D C11D 0.4(5) . . . . ?
C8D N1D Ni1D N2D -0.3(2) . . . . ?
C8D N1D Ni1D O1D -177.3(2) . . . . ?
C9D C8D N1D C7D -0.2(5) . . . . ?
C9D C8D N1D Ni1D 178.8(3) . . . . ?
C9D C10D C11D C12D -0.5(5) . . . . ?
C11D C12D C13D C8D -0.1(5) . . . . ?
C11D C12D C13D N2D 178.6(3) . . . . ?
C21D C17D C18D C19D -175.3(3) . . . . ?
C6D C1D C2D C3D 1.7(5) . . . . ?
C6D C1D O1D Ni1D 3.2(4) . . . . ?
C6D C7D N1D C8D 179.2(3) . . . . ?
C6D C7D N1D Ni1D 0.4(5) . . . . ?
C6D C5D C4D C3D 0.4(5) . . . . ?
C6D C5D C4D Br1D 179.9(2) . . . . ?
C19D C20D O2D Ni1D 178.5(2) . . . . ?
C22D C21D C17D C16D 5.0(4) . . . . ?
C22D C21D C17D C18D -177.8(3) . . . . ?
C24D C21D C17D C16D -113.8(3) . . . . ?
C24D C21D C17D C18D 63.4(4) . . . . ?
N1D C7D C6D C1D -1.5(5) . . . . ?
N1D C7D C6D C5D 179.0(3) . . . . ?
N1D C8D C9D C10D -178.2(3) . . . . ?
N2D C13D C8D C9D -178.9(3) . . . . ?
N2D C13D C8D N1D -0.6(4) . . . . ?
O1D C1D C2D C3D -178.0(3) . . . . ?
O1D C1D C6D C7D -0.4(5) . . . . ?
O1D C1D C6D C5D 179.1(3) . . . . ?
O2D C20D C19D C18D 176.2(3) . . . . ?
Br1D C4D C3D C2D -178.8(3) . . . . ?
C5C C6C C1C C2C -1.0(5) . . . . ?
C5C C6C C1C O1C 179.5(3) . . . . ?
C8C C9C C10C C11C -1.8(5) . . . . ?
C8C C13C N2C C14C 174.0(3) . . . . ?
C8C C13C N2C Ni1C -2.4(3) . . . . ?
C8C N1C Ni1C N2C -0.2(2) . . . . ?
C8C N1C Ni1C O1C -178.2(2) . . . . ?
C12C C11C C10C C9C 2.1(5) . . . . ?
C12C C13C N2C C14C -7.3(5) . . . . ?
C12C C13C N2C Ni1C 176.4(3) . . . . ?
C16C C17C C18C C19C 2.7(5) . . . . ?
C16C C17C C21C C23C 109.3(4) . . . . ?
C16C C17C C21C C24C -127.6(4) . . . . ?
C16C C17C C21C C22C -12.6(5) . . . . ?
C7C C6C C1C C2C 176.9(3) . . . . ?
C7C C6C C1C O1C -2.6(5) . . . . ?
C7C N1C Ni1C N2C -177.6(3) . . . . ?
C7C N1C Ni1C O1C 4.3(3) . . . . ?
C11C C12C C13C C8C -2.0(5) . . . . ?
C11C C12C C13C N2C 179.3(3) . . . . ?
C9C C8C C13C C12C 2.3(5) . . . . ?
C9C C8C C13C N2C -178.9(3) . . . . ?
C9C C8C N1C C7C -2.4(5) . . . . ?
C9C C8C N1C Ni1C -180.0(3) . . . . ?
C6C C5C C4C C3C 0.3(5) . . . . ?
C6C C5C C4C Br1C -177.9(2) . . . . ?
C6C C7C N1C C8C -178.2(3) . . . . ?
C6C C7C N1C Ni1C -0.9(5) . . . . ?
C6C C1C C2C C3C 1.2(5) . . . . ?
C6C C1C O1C Ni1C 8.1(5) . . . . ?
C1C O1C Ni1C N1C -7.9(3) . . . . ?
C1C O1C Ni1C O2C 170.3(3) . . . . ?
C14C N2C Ni1C N1C -174.7(3) . . . . ?
C14C N2C Ni1C O2C 7.0(3) . . . . ?
C20C C19C C18C C17C 0.5(5) . . . . ?
C20C O2C Ni1C N2C -0.2(3) . . . . ?
C20C O2C Ni1C O1C 177.8(3) . . . . ?
C15C C16C C17C C18C -1.2(5) . . . . ?
C15C C16C C17C C21C -179.3(3) . . . . ?
C15C C14C N2C C13C 175.9(3) . . . . ?
C15C C14C N2C Ni1C -8.2(5) . . . . ?
C15C C20C C19C C18C -5.0(5) . . . . ?
C15C C20C O2C Ni1C -5.8(5) . . . . ?
C13C C8C C9C C10C -0.4(5) . . . . ?
C13C C8C N1C C7C 176.5(3) . . . . ?
C13C C8C N1C Ni1C -1.1(3) . . . . ?
C13C C12C C11C C10C -0.1(5) . . . . ?
C13C N2C Ni1C N1C 1.4(2) . . . . ?
C13C N2C Ni1C O2C -176.8(2) . . . . ?
C17C C16C C15C C14C 174.9(3) . . . . ?
C17C C16C C15C C20C -3.5(5) . . . . ?
C4C C5C C6C C7C -177.7(3) . . . . ?
C4C C5C C6C C1C 0.3(5) . . . . ?
C4C C3C C2C C1C -0.6(5) . . . . ?
C19C C20C C15C C16C 6.4(5) . . . . ?
C19C C20C C15C C14C -171.9(3) . . . . ?
C19C C20C O2C Ni1C 172.3(2) . . . . ?
C18C C17C C21C C23C -68.8(4) . . . . ?
C18C C17C C21C C24C 54.4(4) . . . . ?
C18C C17C C21C C22C 169.4(3) . . . . ?
C2C C1C O1C Ni1C -171.4(2) . . . . ?
C2C C3C C4C C5C -0.2(5) . . . . ?
C2C C3C C4C Br1C 178.1(3) . . . . ?
C21C C17C C18C C19C -179.1(3) . . . . ?
N2C C14C C15C C16C -177.2(3) . . . . ?
N2C C14C C15C C20C 1.2(5) . . . . ?
N1C C8C C9C C10C 178.4(3) . . . . ?
N1C C8C C13C C12C -176.6(3) . . . . ?
N1C C8C C13C N2C 2.2(4) . . . . ?
N1C C7C C6C C5C 176.9(3) . . . . ?
N1C C7C C6C C1C -1.1(5) . . . . ?
O1C C1C C2C C3C -179.3(3) . . . . ?
O2C C20C C15C C16C -175.5(3) . . . . ?
O2C C20C C15C C14C 6.2(5) . . . . ?
O2C C20C C19C C18C 176.8(3) . . . . ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Chloroform'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_bb153_thf_pentan
_database_code_depnum_ccdc_archive 'CCDC 1053850'
# end Validation Reply Form

#Added by publCIF (Mo. Apr 7 13:53:28 2014)


_audit_update_record             
;
2015-03-13 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;
_publcif_datablock.id            {86460bff-3e60-49a0-a25a-3082fdd83b44}

# start Validation Reply Form
_vrf_PLAT220_GLOBAL              
;
PROBLEM: Large Non-Solvent    C    Ueq(max)/Ueq(min) ..       7.9 Ratio 
RESPONSE: This issue arises due to a highly disordered pinacolboranyl-group for
 which a better model than the one provided could not be found. This is the
 reason for all other issues concerning the atoms B1, O3, O4 and C25 to C30.
;
# publcif _publ_body_element loop end
_audit_creation_date             2014-04-07
_audit_creation_method           
;
  Olex2 1.2
  (compiled 2013.04.25 svn.r2679, GUI svn.r4466)
;
_chemical_name_common            tBu-BPin-Salph-Ni
_chemical_name_systematic        
;
N-(5-tert-Butylsalicyliden)-N'-(5-pinacolboronylsalicyliden)-phenylendiaminatonickel(II)
;
_chemical_formula_moiety         'C30 H33 B N2 Ni O4'
_chemical_formula_sum            'C30 H33 B N2 Ni O4'
_chemical_formula_weight         555.10
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C30 H33 B1 N2 Ni1 O4'
_chemical_oxdiff_usercomment     
'bugenhagen / prosenc / 0.2 0.2 0.06 / red / plate'
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'
B B 0.0013 0.0007 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.4727(4)
_cell_length_b                   13.78428(17)
_cell_length_c                   14.1565(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.416(3)
_cell_angle_gamma                90
_cell_volume                     2749.28(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9603
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      31.4810
_cell_measurement_theta_min      3.2430
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.829
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.3042
_exptl_crystal_size_mid          0.1924
_exptl_crystal_size_min          0.1245
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            13164
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.881
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector_area_resol_mean 10.4127
_diffrn_measured_fraction_theta_full 0.9985
_diffrn_measured_fraction_theta_max 0.9149
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -27.00    8.00   1.0000   54.2900
omega____ theta____ kappa____ phi______ frames
    -      -21.4741  -92.0000  -29.0000 35

#__ type_ start__ end____ width___ exp.time_
  2 omega   79.00  112.00   1.0000   54.2900
omega____ theta____ kappa____ phi______ frames
    -       21.7866 -178.0000 -180.0000 33

#__ type_ start__ end____ width___ exp.time_
  3 omega  -15.00   65.00   1.0000   54.2900
omega____ theta____ kappa____ phi______ frames
    -       21.7866  -99.0000 -150.0000 80

#__ type_ start__ end____ width___ exp.time_
  4 omega  -34.00   48.00   1.0000   54.2900
omega____ theta____ kappa____ phi______ frames
    -       21.7866  -38.0000 -120.0000 82

#__ type_ start__ end____ width___ exp.time_
  5 omega   24.00   51.00   1.0000   54.2900
omega____ theta____ kappa____ phi______ frames
    -       21.7866  -99.0000  -90.0000 27

#__ type_ start__ end____ width___ exp.time_
  6 omega  -16.00   31.00   1.0000   54.2900
omega____ theta____ kappa____ phi______ frames
    -       21.7866   19.0000   60.0000 47
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0412054000
_diffrn_orient_matrix_UB_12      0.0242389000
_diffrn_orient_matrix_UB_13      0.0021511000
_diffrn_orient_matrix_UB_21      -0.0209664000
_diffrn_orient_matrix_UB_22      0.0046909000
_diffrn_orient_matrix_UB_23      -0.0548020000
_diffrn_orient_matrix_UB_31      -0.0200282000
_diffrn_orient_matrix_UB_32      0.0451081000
_diffrn_orient_matrix_UB_33      0.0045123000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4344
_reflns_number_total             4844
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         0.963
_refine_diff_density_min         -0.845
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         4844
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0481
_refine_ls_restrained_S_all      1.043
_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)+(0.0455P)²+4.5349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1160
_refine_ls_wR_factor_ref         0.1202
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Ni1 Ni 0.44449(3) 0.48378(2) 0.33149(3) 0.02859(14) Uani 1 1 d . . . . .
N1 N 0.46161(18) 0.60366(16) 0.28208(18) 0.0309(5) Uani 1 1 d . . . . .
O1 O 0.31920(15) 0.47110(14) 0.23937(17) 0.0375(5) Uani 1 1 d . . . . .
O2 O 0.42609(14) 0.36323(13) 0.37468(15) 0.0324(5) Uani 1 1 d . . . . .
O3 O 0.1080(2) 0.81394(19) -0.1036(2) 0.0660(8) Uani 1 1 d D . . . .
N2 N 0.56929(18) 0.49512(16) 0.42813(17) 0.0291(5) Uani 1 1 d . . . . .
C6 C 0.3028(2) 0.6213(2) 0.1472(2) 0.0368(7) Uani 1 1 d . . . . .
C19 C 0.4615(2) 0.2134(2) 0.4590(3) 0.0380(7) Uani 1 1 d . . . . .
H19 H 0.3988 0.1918 0.4183 0.046 Uiso 1 1 calc R U . . .
C1 C 0.2681(2) 0.5308(2) 0.1663(3) 0.0376(7) Uani 1 1 d . . . . .
C20 C 0.4888(2) 0.3085(2) 0.4445(2) 0.0309(6) Uani 1 1 d . . . . .
C14 C 0.6173(2) 0.4299(2) 0.4965(2) 0.0312(6) Uani 1 1 d . . . . .
H14 H 0.6804 0.4460 0.5428 0.037 Uiso 1 1 calc R U . . .
C7 C 0.3977(2) 0.6513(2) 0.2061(2) 0.0382(7) Uani 1 1 d . . . . .
H7 H 0.4163 0.7118 0.1882 0.046 Uiso 1 1 calc R U . . .
C15 C 0.5832(2) 0.3366(2) 0.5076(2) 0.0302(6) Uani 1 1 d . . . . .
C18 C 0.5245(2) 0.1524(2) 0.5309(3) 0.0396(7) Uani 1 1 d . . . . .
H18 H 0.5036 0.0892 0.5384 0.048 Uiso 1 1 calc R U . . .
C16 C 0.6459(2) 0.2712(2) 0.5816(2) 0.0340(7) Uani 1 1 d . . . . .
H16 H 0.7087 0.2919 0.6237 0.041 Uiso 1 1 calc R U . . .
C9 C 0.5875(3) 0.7306(2) 0.3184(3) 0.0446(8) Uani 1 1 d . . . . .
H9 H 0.5482 0.7695 0.2614 0.053 Uiso 1 1 calc R U . . .
C17 C 0.6192(2) 0.1788(2) 0.5947(2) 0.0351(7) Uani 1 1 d . . . . .
C2 C 0.1732(2) 0.5060(2) 0.1021(3) 0.0467(8) Uani 1 1 d . . . . .
H2 H 0.1485 0.4455 0.1118 0.056 Uiso 1 1 calc R U . . .
C21 C 0.6856(2) 0.1039(2) 0.6699(3) 0.0441(8) Uani 1 1 d . . . . .
C8 C 0.5540(2) 0.6426(2) 0.3386(2) 0.0355(7) Uani 1 1 d . . . . .
C13 C 0.6116(2) 0.5850(2) 0.4205(2) 0.0382(7) Uani 1 1 d . . . . .
C24 C 0.7826(2) 0.1461(3) 0.7345(3) 0.0466(8) Uani 1 1 d . . . . .
H24A H 0.8112 0.1697 0.6886 0.070 Uiso 1 1 calc R U . . .
H24B H 0.8233 0.0959 0.7805 0.070 Uiso 1 1 calc R U . . .
H24C H 0.7762 0.2001 0.7762 0.070 Uiso 1 1 calc R U . . .
C4 C 0.1482(2) 0.6591(2) 0.0076(3) 0.0435(8) Uani 1 1 d . . . . .
C22 C 0.6975(3) 0.0180(2) 0.6067(3) 0.0539(9) Uani 1 1 d . . . . .
H22A H 0.6350 -0.0092 0.5635 0.081 Uiso 1 1 calc R U . . .
H22B H 0.7370 -0.0320 0.6541 0.081 Uiso 1 1 calc R U . . .
H22C H 0.7279 0.0405 0.5622 0.081 Uiso 1 1 calc R U . . .
C5 C 0.2413(2) 0.6827(2) 0.0687(2) 0.0409(7) Uani 1 1 d . . . . .
H5 H 0.2650 0.7431 0.0574 0.049 Uiso 1 1 calc R U . . .
O4 O -0.0129(2) 0.7077(2) -0.1315(3) 0.0830(10) Uani 1 1 d D . . . .
C3 C 0.1160(3) 0.5677(3) 0.0260(3) 0.0501(9) Uani 1 1 d . . . . .
H3 H 0.0526 0.5485 -0.0159 0.060 Uiso 1 1 calc R U . . .
C12 C 0.7010(3) 0.6161(3) 0.4850(3) 0.0605(11) Uani 1 1 d . . . . .
H12 H 0.7402 0.5779 0.5427 0.073 Uiso 1 1 calc R U . . .
C10 C 0.6767(3) 0.7602(3) 0.3808(3) 0.0609(11) Uani 1 1 d . . . . .
H10 H 0.7003 0.8196 0.3670 0.073 Uiso 1 1 calc R U . . .
C23 C 0.6428(3) 0.0672(3) 0.7440(3) 0.0619(11) Uani 1 1 d . . . . .
H23A H 0.6350 0.1218 0.7842 0.093 Uiso 1 1 calc R U . . .
H23B H 0.6852 0.0189 0.7913 0.093 Uiso 1 1 calc R U . . .
H23C H 0.5808 0.0376 0.7036 0.093 Uiso 1 1 calc R U . . .
B1 B 0.0797(3) 0.7278(3) -0.0771(3) 0.0515(10) Uani 1 1 d D . . . .
C11 C 0.7330(3) 0.7041(3) 0.4644(3) 0.0759(14) Uani 1 1 d . . . . .
H11 H 0.7947 0.7262 0.5086 0.091 Uiso 1 1 calc R U . . .
C25 C 0.023(3) 0.863(2) -0.1646(17) 0.085(4) Uani 0.511(4) 1 d D . P A 1
C26 C -0.0446(7) 0.7716(7) -0.2259(8) 0.0671(19) Uani 0.511(4) 1 d D . P A 1
C29A C -0.1564(10) 0.7709(10) -0.2646(8) 0.058(3) Uani 0.489(4) 1 d D . P A 2
H29A H -0.1466 0.7283 -0.3147 0.087 Uiso 0.489(4) 1 calc R U P A 2
H29B H -0.1917 0.8288 -0.3003 0.087 Uiso 0.489(4) 1 calc R U P A 2
H29C H -0.1927 0.7362 -0.2325 0.087 Uiso 0.489(4) 1 calc R U P A 2
C30 C -0.0316(7) 0.7361(8) -0.3132(7) 0.076(2) Uani 0.511(4) 1 d D . P A 1
H30A H 0.0362 0.7258 -0.2943 0.114 Uiso 0.511(4) 1 calc R U P A 1
H30B H -0.0564 0.7835 -0.3698 0.114 Uiso 0.511(4) 1 calc R U P A 1
H30C H -0.0656 0.6746 -0.3358 0.114 Uiso 0.511(4) 1 calc R U P A 1
C26A C -0.0607(8) 0.8011(7) -0.1811(8) 0.0671(19) Uani 0.489(4) 1 d D . P A 2
C30A C -0.0829(14) 0.8705(11) -0.1032(11) 0.142(6) Uani 0.489(4) 1 d D . P A 2
H30D H -0.1233 0.8360 -0.0761 0.212 Uiso 0.489(4) 1 calc R U P A 2
H30E H -0.1158 0.9289 -0.1402 0.212 Uiso 0.489(4) 1 calc R U P A 2
H30F H -0.0233 0.8890 -0.0455 0.212 Uiso 0.489(4) 1 calc R U P A 2
C27A C 0.0183(9) 0.9526(8) -0.2112(9) 0.084(2) Uani 0.489(4) 1 d D . P A 2
H27A H 0.0238 0.9828 -0.1463 0.126 Uiso 0.489(4) 1 calc R U P A 2
H27B H -0.0415 0.9725 -0.2678 0.126 Uiso 0.489(4) 1 calc R U P A 2
H27C H 0.0716 0.9732 -0.2268 0.126 Uiso 0.489(4) 1 calc R U P A 2
C28A C 0.0172(7) 0.8026(9) -0.3040(7) 0.076(2) Uani 0.489(4) 1 d D . P A 2
H28A H 0.0792 0.8113 -0.3063 0.114 Uiso 0.489(4) 1 calc R U P A 2
H28B H -0.0317 0.8354 -0.3636 0.114 Uiso 0.489(4) 1 calc R U P A 2
H28C H 0.0025 0.7333 -0.3065 0.114 Uiso 0.489(4) 1 calc R U P A 2
C28 C 0.0069(12) 0.9327(10) -0.0949(10) 0.142(6) Uani 0.511(4) 1 d D . P A 1
H28D H -0.0259 0.9003 -0.0575 0.212 Uiso 0.511(4) 1 calc R U P A 1
H28E H -0.0320 0.9867 -0.1355 0.212 Uiso 0.511(4) 1 calc R U P A 1
H28F H 0.0682 0.9576 -0.0450 0.212 Uiso 0.511(4) 1 calc R U P A 1
C25A C 0.020(3) 0.848(2) -0.2004(18) 0.085(4) Uani 0.489(4) 1 d D . P A 2
C27 C 0.0585(8) 0.9235(8) -0.2417(9) 0.084(2) Uani 0.511(4) 1 d D . P A 1
H27D H 0.1008 0.9762 -0.2029 0.126 Uiso 0.511(4) 1 calc R U P A 1
H27E H 0.0035 0.9507 -0.2996 0.126 Uiso 0.511(4) 1 calc R U P A 1
H27F H 0.0927 0.8796 -0.2687 0.126 Uiso 0.511(4) 1 calc R U P A 1
C29 C -0.1409(16) 0.8062(19) -0.241(2) 0.238(19) Uani 0.511(4) 1 d D . P A 1
H29D H -0.1836 0.7505 -0.2534 0.357 Uiso 0.511(4) 1 calc R U P A 1
H29E H -0.1657 0.8505 -0.2999 0.357 Uiso 0.511(4) 1 calc R U P A 1
H29F H -0.1364 0.8403 -0.1779 0.357 Uiso 0.511(4) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N1 1.856(2) . ?
Ni1 O1 1.844(2) . ?
Ni1 O2 1.8330(19) . ?
Ni1 N2 1.855(2) . ?
N1 C7 1.299(4) . ?
N1 C8 1.423(4) . ?
O1 C1 1.302(4) . ?
O2 C20 1.301(3) . ?
O3 B1 1.370(5) . ?
O3 C25 1.42(3) . ?
O3 C25A 1.55(3) . ?
N2 C14 1.305(4) . ?
N2 C13 1.426(4) . ?
C6 C1 1.428(4) . ?
C6 C7 1.419(5) . ?
C6 C5 1.408(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.417(4) . ?
C19 C18 1.369(4) . ?
C1 C2 1.413(5) . ?
C20 C15 1.415(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.423(4) . ?
C7 H7 0.9500 . ?
C15 C16 1.419(4) . ?
C18 H18 0.9500 . ?
C18 C17 1.414(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.375(4) . ?
C9 H9 0.9500 . ?
C9 C8 1.395(4) . ?
C9 C10 1.358(5) . ?
C17 C21 1.532(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.370(5) . ?
C21 C24 1.514(5) . ?
C21 C22 1.541(5) . ?
C21 C23 1.540(5) . ?
C8 C13 1.385(4) . ?
C13 C12 1.373(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C4 C5 1.378(5) . ?
C4 C3 1.418(5) . ?
C4 B1 1.551(5) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C5 H5 0.9500 . ?
O4 B1 1.346(5) . ?
O4 C26 1.504(9) . ?
O4 C26A 1.507(9) . ?
C3 H3 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.386(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C11 H11 0.9500 . ?
C25 C26 1.64(4) . ?
C25 C28 1.46(2) . ?
C25 C27 1.64(3) . ?
C26 C30 1.419(13) . ?
C26 C29 1.49(2) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29A C26A 1.522(18) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C26A C30A 1.602(16) . ?
C26A C25A 1.52(4) . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C27A C25A 1.45(4) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28A C25A 1.58(2) . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C27 H27D 0.9800 . ?
C27 H27E 0.9800 . ?
C27 H27F 0.9800 . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?

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
O1 Ni1 N1 95.17(10) . . ?
O1 Ni1 N2 177.86(9) . . ?
O2 Ni1 N1 177.54(9) . . ?
O2 Ni1 O1 83.52(9) . . ?
O2 Ni1 N2 95.06(9) . . ?
N2 Ni1 N1 86.31(10) . . ?
C7 N1 Ni1 125.7(2) . . ?
C7 N1 C8 121.2(3) . . ?
C8 N1 Ni1 113.00(19) . . ?
C1 O1 Ni1 128.1(2) . . ?
C20 O2 Ni1 127.53(19) . . ?
B1 O3 C25 105.1(17) . . ?
B1 O3 C25A 103.8(16) . . ?
C14 N2 Ni1 126.1(2) . . ?
C14 N2 C13 121.1(3) . . ?
C13 N2 Ni1 112.8(2) . . ?
C7 C6 C1 121.5(3) . . ?
C5 C6 C1 119.4(3) . . ?
C5 C6 C7 119.1(3) . . ?
C20 C19 H19 119.6 . . ?
C18 C19 H19 119.6 . . ?
C18 C19 C20 120.9(3) . . ?
O1 C1 C6 123.4(3) . . ?
O1 C1 C2 119.2(3) . . ?
C2 C1 C6 117.5(3) . . ?
O2 C20 C19 118.3(3) . . ?
O2 C20 C15 124.8(3) . . ?
C15 C20 C19 116.9(3) . . ?
N2 C14 H14 117.2 . . ?
N2 C14 C15 125.5(3) . . ?
C15 C14 H14 117.2 . . ?
N1 C7 C6 126.0(3) . . ?
N1 C7 H7 117.0 . . ?
C6 C7 H7 117.0 . . ?
C20 C15 C14 120.7(3) . . ?
C20 C15 C16 120.3(3) . . ?
C16 C15 C14 119.0(3) . . ?
C19 C18 H18 118.4 . . ?
C19 C18 C17 123.2(3) . . ?
C17 C18 H18 118.4 . . ?
C15 C16 H16 118.8 . . ?
C17 C16 C15 122.4(3) . . ?
C17 C16 H16 118.8 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C10 C9 C8 119.4(3) . . ?
C18 C17 C21 119.4(3) . . ?
C16 C17 C18 116.2(3) . . ?
C16 C17 C21 124.4(3) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.2(3) . . ?
C3 C2 H2 119.4 . . ?
C17 C21 C22 108.7(3) . . ?
C17 C21 C23 109.9(3) . . ?
C24 C21 C17 111.9(3) . . ?
C24 C21 C22 108.7(3) . . ?
C24 C21 C23 108.3(3) . . ?
C23 C21 C22 109.3(3) . . ?
C9 C8 N1 125.8(3) . . ?
C13 C8 N1 113.8(3) . . ?
C13 C8 C9 120.4(3) . . ?
C8 C13 N2 113.9(3) . . ?
C12 C13 N2 126.1(3) . . ?
C12 C13 C8 120.0(3) . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C5 C4 C3 116.7(3) . . ?
C5 C4 B1 122.9(3) . . ?
C3 C4 B1 120.3(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C6 C5 H5 118.5 . . ?
C4 C5 C6 122.9(3) . . ?
C4 C5 H5 118.5 . . ?
B1 O4 C26 105.5(5) . . ?
B1 O4 C26A 107.0(5) . . ?
C2 C3 C4 122.3(3) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
C13 C12 H12 120.6 . . ?
C13 C12 C11 118.9(4) . . ?
C11 C12 H12 120.6 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(3) . . ?
C11 C10 H10 120.0 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 B1 C4 123.2(4) . . ?
O4 B1 O3 114.0(3) . . ?
O4 B1 C4 122.8(3) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 C12 121.1(4) . . ?
C10 C11 H11 119.4 . . ?
O3 C25 C26 100.3(17) . . ?
O3 C25 C28 106.0(18) . . ?
O3 C25 C27 99(2) . . ?
C26 C25 C27 110.7(12) . . ?
C28 C25 C26 128(3) . . ?
C28 C25 C27 108(2) . . ?
O4 C26 C25 94.6(10) . . ?
C30 C26 O4 117.4(7) . . ?
C30 C26 C25 116.0(11) . . ?
C30 C26 C29 118.7(15) . . ?
C29 C26 O4 104.6(12) . . ?
C29 C26 C25 101.9(17) . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C26A C29A H29A 109.5 . . ?
C26A C29A H29B 109.5 . . ?
C26A C29A H29C 109.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C26A C29A 105.1(8) . . ?
O4 C26A C30A 113.1(7) . . ?
O4 C26A C25A 99.4(12) . . ?
C29A C26A C30A 106.3(11) . . ?
C25A C26A C29A 125.6(13) . . ?
C25A C26A C30A 107.3(14) . . ?
C26A C30A H30D 109.5 . . ?
C26A C30A H30E 109.5 . . ?
C26A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C25A C28A H28A 109.5 . . ?
C25A C28A H28B 109.5 . . ?
C25A C28A H28C 109.5 . . ?
C25 C28 H28D 109.5 . . ?
C25 C28 H28E 109.5 . . ?
C25 C28 H28F 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
O3 C25A C28A 112.3(16) . . ?
C26A C25A O3 101.6(16) . . ?
C26A C25A C28A 107(3) . . ?
C27A C25A O3 111(3) . . ?
C27A C25A C26A 117.3(19) . . ?
C27A C25A C28A 107.4(17) . . ?
C25 C27 H27D 109.5 . . ?
C25 C27 H27E 109.5 . . ?
C25 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
C26 C29 H29D 109.5 . . ?
C26 C29 H29E 109.5 . . ?
C26 C29 H29F 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-11 14 12 0.0697 -10.9992 13.9986 12.0007 -0.0881 -0.3614 0.9059
-20 2 1 0.0382 -20.0014 2.0001 1.0009 -0.7735 0.3739 0.4953
-7 18 -2 0.0898 -7.0003 17.9996 -1.9995 0.1435 0.3408 0.9431
4 12 -16 0.1309 3.9989 12.0008 -16.0002 0.4212 0.8493 0.3890
9 -18 -3 0.1039 8.9999 -17.9992 -3.0006 -0.0719 -0.1087 -1.0057
-19 9 9 0.0709 -19.0002 8.9991 9.0010 -0.5454 -0.0527 0.8271
7 18 -2 0.0720 7.0008 17.9995 -2.0001 0.7205 0.0473 0.6627
-2 -13 14 0.1594 -1.9990 -13.0007 14.0001 -0.3674 -0.7863 -0.4832
-19 -9 8 0.1131 -19.0008 -9.0001 8.0008 -0.9839 -0.0823 0.0107
18 6 1 0.0460 18.0016 5.9995 0.9993 0.8893 -0.4041 -0.0854
-19 -5 -1 0.0712 -19.0017 -4.9995 -0.9992 -0.9063 0.4297 0.1505
2 -15 -12 0.1175 1.9985 -14.9985 -12.0004 -0.3070 0.5454 -0.7707
-3 15 12 0.0643 -2.9985 14.9985 12.0004 0.2658 -0.5244 0.7908
11 -13 -14 0.1218 10.9990 -12.9985 -14.0007 0.1080 0.4757 -0.8698

_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_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.
;
_shelxl_version_number           2013-3

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF/n-Pentane'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_work
_database_code_depnum_ccdc_archive 'CCDC 1053865'

_audit_update_record             
;
2015-03-13 deposited with the CCDC.
2016-03-16 downloaded from the CCDC.
;
_publcif_datablock.id            {f40a0abc-8d0c-4855-be37-55e7c23a4a7b}

_audit_creation_date             2015-03-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3151 for OlexSys, GUI svn.r4998)
;

_shelxl_version_number           2013-4
_chemical_name_common            tBu-Ni-tBu-Ni-Bip
_chemical_name_systematic        tBu-Ni-tBu-Ni-Bip
_chemical_formula_moiety         'C48 H42 N4 Ni2 O4, 2(C5 H5 N), C6 H6'
_chemical_formula_sum            'C64 H58 N6 Ni2 O4'
_chemical_formula_weight         1092.58
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.4203(2)
_cell_length_b                   8.01560(10)
_cell_length_c                   20.0126(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.66
_cell_angle_gamma                90
_cell_volume                     2588.55(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11415
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      32.757
_cell_measurement_theta_min      2.217
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_T_max  0.4358
_exptl_absorpt_correction_T_min  0.4035
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2013/2 (Bruker,2013) was used for absorption correction.
wR2(int) was 0.0865 before and 0.0498 after correction.
The Ratio of minimum to maximum transmission is 0.9259.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.052
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            66118
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.736
_diffrn_reflns_theta_min         2.071
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7237
_reflns_number_total             9902
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v7.60A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.60A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.533
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     356
_refine_ls_number_reflns         9902
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0411
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+1.5420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0968
_refine_ls_wR_factor_ref         0.1092
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Ni1 Ni 0.87771(2) 0.29700(2) 0.38660(2) 0.01501(5) Uani 1 1 d . . . . .
O1 O 0.84548(7) 0.48399(13) 0.42851(6) 0.0192(2) Uani 1 1 d . . . . .
C16 C 0.73781(9) -0.19966(19) 0.32041(7) 0.0177(3) Uani 1 1 d . . . . .
H16 H 0.7654 -0.2819 0.2986 0.021 Uiso 1 1 calc R . . . .
N2 N 0.90651(7) 0.10840(16) 0.34224(6) 0.0162(2) Uani 1 1 d . . . . .
O2 O 0.77508(7) 0.21916(13) 0.39559(6) 0.0202(2) Uani 1 1 d . . . . .
C5 C 1.01361(9) 0.79426(18) 0.45757(8) 0.0180(3) Uani 1 1 d . . . . .
H5 H 1.0689 0.8080 0.4505 0.022 Uiso 1 1 calc R . . . .
N1 N 0.98276(8) 0.37694(16) 0.38148(6) 0.0162(2) Uani 1 1 d . . . . .
C1 C 0.88887(9) 0.61840(18) 0.44641(7) 0.0171(3) Uani 1 1 d . . . . .
C20 C 0.74101(9) 0.07747(18) 0.37427(8) 0.0176(3) Uani 1 1 d . . . . .
C15 C 0.77945(9) -0.04648(18) 0.34002(7) 0.0162(3) Uani 1 1 d . . . . .
C6 C 0.97109(9) 0.64393(19) 0.43552(8) 0.0173(3) Uani 1 1 d . . . . .
C21 C 0.61249(9) -0.39519(19) 0.31003(8) 0.0186(3) Uani 1 1 d . . . . .
C14 C 0.86056(9) -0.02470(19) 0.32664(7) 0.0180(3) Uani 1 1 d . . . . .
H14 H 0.8834 -0.1135 0.3046 0.022 Uiso 1 1 calc R . . . .
C4 C 0.97782(9) 0.92132(18) 0.48889(7) 0.0171(3) Uani 1 1 d . . . . .
C13 C 0.98874(9) 0.11411(19) 0.32929(7) 0.0174(3) Uani 1 1 d . . . . .
C2 C 0.85257(9) 0.74882(19) 0.47884(8) 0.0185(3) Uani 1 1 d . . . . .
H2 H 0.7977 0.7361 0.4869 0.022 Uiso 1 1 calc R . . . .
C9 C 1.11407(9) 0.2814(2) 0.34555(8) 0.0197(3) Uani 1 1 d . . . . .
H9 H 1.1432 0.3802 0.3615 0.024 Uiso 1 1 calc R . . . .
C8 C 1.03112(9) 0.26149(19) 0.35182(7) 0.0164(3) Uani 1 1 d . . . . .
C3 C 0.89533(9) 0.89324(19) 0.49885(8) 0.0188(3) Uani 1 1 d . . . . .
H3 H 0.8687 0.9778 0.5202 0.023 Uiso 1 1 calc R . . . .
C7 C 1.01375(9) 0.52143(19) 0.40412(8) 0.0188(3) Uani 1 1 d . . . . .
H7 H 1.0689 0.5459 0.3991 0.023 Uiso 1 1 calc R . . . .
C17 C 0.65950(9) -0.23344(18) 0.33170(8) 0.0178(3) Uani 1 1 d . . . . .
C18 C 0.62199(10) -0.10742(19) 0.36590(9) 0.0220(3) Uani 1 1 d . . . . .
H18 H 0.5680 -0.1269 0.3750 0.026 Uiso 1 1 calc R . . . .
C12 C 1.02868(10) -0.0105(2) 0.29876(8) 0.0234(3) Uani 1 1 d . . . . .
H12 H 1.0000 -0.1099 0.2829 0.028 Uiso 1 1 calc R . . . .
C22 C 0.66164(10) -0.5118(2) 0.27162(9) 0.0257(3) Uani 1 1 d . . . . .
H22A H 0.6713 -0.4567 0.2301 0.039 Uiso 1 1 calc GR . . . .
H22B H 0.6301 -0.6148 0.2597 0.039 Uiso 1 1 calc GR . . . .
H22C H 0.7150 -0.5386 0.3005 0.039 Uiso 1 1 calc GR . . . .
C11 C 1.11035(10) 0.0116(2) 0.29172(9) 0.0256(3) Uani 1 1 d . . . . .
H11 H 1.1373 -0.0722 0.2702 0.031 Uiso 1 1 calc R . . . .
C19 C 0.66033(10) 0.0409(2) 0.38632(9) 0.0223(3) Uani 1 1 d . . . . .
H19 H 0.6324 0.1207 0.4090 0.027 Uiso 1 1 calc R . . . .
C10 C 1.15330(10) 0.1558(2) 0.31594(8) 0.0235(3) Uani 1 1 d . . . . .
H10 H 1.2098 0.1681 0.3121 0.028 Uiso 1 1 calc R . . . .
C23 C 0.59565(12) -0.4882(2) 0.37323(9) 0.0270(3) Uani 1 1 d . . . . .
H23A H 0.6484 -0.5189 0.4021 0.040 Uiso 1 1 calc GR . . . .
H23B H 0.5634 -0.5892 0.3591 0.040 Uiso 1 1 calc GR . . . .
H23C H 0.5643 -0.4157 0.3988 0.040 Uiso 1 1 calc GR . . . .
C24 C 0.52985(11) -0.3532(2) 0.26327(10) 0.0287(4) Uani 1 1 d . . . . .
H24A H 0.4969 -0.2812 0.2876 0.043 Uiso 1 1 calc GR . . . .
H24B H 0.4993 -0.4564 0.2497 0.043 Uiso 1 1 calc GR . . . .
H24C H 0.5407 -0.2951 0.2227 0.043 Uiso 1 1 calc GR . . . .
N30 N 0.34562(12) 0.4397(3) 0.38208(10) 0.0443(4) Uani 1 1 d . . . . .
C32 C 0.31748(12) 0.4681(3) 0.44087(9) 0.0327(4) Uani 1 1 d . . . . .
H32 H 0.3351 0.3965 0.4786 0.039 Uiso 1 1 calc R . . . .
C33 C 0.26422(12) 0.5977(3) 0.44755(10) 0.0336(4) Uani 1 1 d . . . . .
H33 H 0.2464 0.6164 0.4895 0.040 Uiso 1 1 calc R . . . .
C34 C 0.31878(12) 0.5446(3) 0.32904(10) 0.0377(5) Uani 1 1 d . . . . .
H34 H 0.3381 0.5288 0.2876 0.045 Uiso 1 1 calc R . . . .
C35 C 0.23760(15) 0.6984(3) 0.39303(12) 0.0421(5) Uani 1 1 d . . . . .
H35 H 0.2000 0.7868 0.3963 0.051 Uiso 1 1 calc R . . . .
C36 C 0.26510(14) 0.6716(3) 0.33377(11) 0.0426(5) Uani 1 1 d . . . . .
H36 H 0.2468 0.7417 0.2957 0.051 Uiso 1 1 calc R . . . .
C1A C 0.4577(3) 0.1104(9) 0.4520(2) 0.0496(15) Uani 0.731(9) 1 d D . P A 1
H1A H 0.4293 0.1857 0.4190 0.059 Uiso 0.731(9) 1 calc R . P A 1
C1B C 0.5217(4) 0.1645(5) 0.5030(3) 0.0553(18) Uani 0.731(9) 1 d D . P A 1
H1B H 0.5370 0.2789 0.5058 0.066 Uiso 0.731(9) 1 calc R . P A 1
C1C C 0.5625(3) 0.0533(11) 0.5490(3) 0.068(2) Uani 0.731(9) 1 d D . P A 1
H1C H 0.6067 0.0923 0.5830 0.081 Uiso 0.731(9) 1 calc R . P A 1
C1D C 0.5445(10) 0.106(4) 0.5311(8) 0.068(2) Uani 0.269(9) 1 d D . P A 2
H1D H 0.5740 0.1960 0.5553 0.081 Uiso 0.269(9) 1 calc R . P A 2
C1E C 0.4846(12) 0.1564(17) 0.4767(11) 0.0553(18) Uani 0.269(9) 1 d D . P A 2
H1E H 0.4787 0.2686 0.4614 0.066 Uiso 0.269(9) 1 calc R . P A 2
C1F C 0.4337(8) 0.027(2) 0.4464(6) 0.0496(15) Uani 0.269(9) 1 d D . P A 2
H1F H 0.3866 0.0440 0.4116 0.059 Uiso 0.269(9) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O1 1.8425(11) . ?
Ni1 N2 1.8580(13) . ?
Ni1 O2 1.8368(11) . ?
Ni1 N1 1.8607(12) . ?
O1 C1 1.3046(18) . ?
C16 H16 0.9500 . ?
C16 C15 1.425(2) . ?
C16 C17 1.373(2) . ?
N2 C14 1.3107(19) . ?
N2 C13 1.4220(18) . ?
O2 C20 1.3025(18) . ?
C5 H5 0.9500 . ?
C5 C6 1.421(2) . ?
C5 C4 1.383(2) . ?
N1 C8 1.4191(19) . ?
N1 C7 1.3116(19) . ?
C1 C6 1.422(2) . ?
C1 C2 1.419(2) . ?
C20 C15 1.420(2) . ?
C20 C19 1.420(2) . ?
C15 C14 1.417(2) . ?
C6 C7 1.419(2) . ?
C21 C17 1.530(2) . ?
C21 C22 1.532(2) . ?
C21 C23 1.537(2) . ?
C21 C24 1.536(2) . ?
C14 H14 0.9500 . ?
C4 C4 1.483(3) 3_776 ?
C4 C3 1.423(2) . ?
C13 C8 1.402(2) . ?
C13 C12 1.396(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.375(2) . ?
C9 H9 0.9500 . ?
C9 C8 1.400(2) . ?
C9 C10 1.386(2) . ?
C3 H3 0.9500 . ?
C7 H7 0.9500 . ?
C17 C18 1.423(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.372(2) . ?
C12 H12 0.9500 . ?
C12 C11 1.386(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C10 1.394(2) . ?
C19 H19 0.9500 . ?
C10 H10 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
N30 C32 1.361(3) . ?
N30 C34 1.362(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.380(3) . ?
C33 H33 0.9500 . ?
C33 C35 1.363(3) . ?
C34 H34 0.9500 . ?
C34 C36 1.361(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.362(3) . ?
C36 H36 0.9500 . ?
C1A H1A 0.9500 . ?
C1A C1B 1.393(2) . ?
C1A C1C 1.353(8) 3_656 ?
C1B H1B 0.9500 . ?
C1B C1C 1.365(6) . ?
C1C C1A 1.353(8) 3_656 ?
C1C H1C 0.9500 . ?
C1D H1D 0.9500 . ?
C1D C1E 1.385(15) . ?
C1D C1F 1.19(2) 3_656 ?
C1E H1E 0.9500 . ?
C1E C1F 1.397(2) . ?
C1F C1D 1.19(2) 3_656 ?
C1F H1F 0.9500 . ?

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
O1 Ni1 N2 177.93(5) . . ?
O1 Ni1 N1 95.29(5) . . ?
N2 Ni1 N1 86.18(5) . . ?
O2 Ni1 O1 83.43(5) . . ?
O2 Ni1 N2 95.15(5) . . ?
O2 Ni1 N1 177.56(5) . . ?
C1 O1 Ni1 127.48(10) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C17 C16 C15 122.74(14) . . ?
C14 N2 Ni1 126.15(10) . . ?
C14 N2 C13 120.47(13) . . ?
C13 N2 Ni1 113.27(10) . . ?
C20 O2 Ni1 127.61(10) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 122.66(14) . . ?
C8 N1 Ni1 113.24(10) . . ?
C7 N1 Ni1 126.12(11) . . ?
C7 N1 C8 120.60(13) . . ?
O1 C1 C6 124.24(13) . . ?
O1 C1 C2 118.68(13) . . ?
C2 C1 C6 117.09(13) . . ?
O2 C20 C15 124.47(13) . . ?
O2 C20 C19 118.81(13) . . ?
C15 C20 C19 116.72(13) . . ?
C20 C15 C16 120.17(13) . . ?
C14 C15 C16 118.29(13) . . ?
C14 C15 C20 121.50(13) . . ?
C5 C6 C1 120.02(14) . . ?
C7 C6 C5 118.02(13) . . ?
C7 C6 C1 121.94(13) . . ?
C17 C21 C22 111.99(13) . . ?
C17 C21 C23 109.62(13) . . ?
C17 C21 C24 109.22(13) . . ?
C22 C21 C23 108.00(13) . . ?
C22 C21 C24 108.43(14) . . ?
C23 C21 C24 109.53(14) . . ?
N2 C14 C15 125.10(14) . . ?
N2 C14 H14 117.5 . . ?
C15 C14 H14 117.5 . . ?
C5 C4 C4 122.42(17) . 3_776 ?
C5 C4 C3 116.26(13) . . ?
C3 C4 C4 121.32(17) . 3_776 ?
C8 C13 N2 113.57(13) . . ?
C12 C13 N2 126.54(14) . . ?
C12 C13 C8 119.87(14) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 C1 121.25(14) . . ?
C3 C2 H2 119.4 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C10 C9 C8 119.50(14) . . ?
C13 C8 N1 113.64(12) . . ?
C9 C8 N1 126.31(14) . . ?
C9 C8 C13 120.02(14) . . ?
C4 C3 H3 118.6 . . ?
C2 C3 C4 122.72(14) . . ?
C2 C3 H3 118.6 . . ?
N1 C7 C6 124.91(14) . . ?
N1 C7 H7 117.5 . . ?
C6 C7 H7 117.5 . . ?
C16 C17 C21 123.99(14) . . ?
C16 C17 C18 116.17(13) . . ?
C18 C17 C21 119.83(13) . . ?
C17 C18 H18 118.6 . . ?
C19 C18 C17 122.89(14) . . ?
C19 C18 H18 118.6 . . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.66(15) . . ?
C11 C12 H12 120.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C12 C11 H11 119.7 . . ?
C12 C11 C10 120.51(15) . . ?
C10 C11 H11 119.7 . . ?
C20 C19 H19 119.4 . . ?
C18 C19 C20 121.29(14) . . ?
C18 C19 H19 119.4 . . ?
C9 C10 C11 120.39(15) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C32 N30 C34 117.23(19) . . ?
N30 C32 H32 118.9 . . ?
N30 C32 C33 122.19(19) . . ?
C33 C32 H32 118.9 . . ?
C32 C33 H33 120.6 . . ?
C35 C33 C32 118.90(18) . . ?
C35 C33 H33 120.6 . . ?
N30 C34 H34 119.1 . . ?
C36 C34 N30 121.87(19) . . ?
C36 C34 H34 119.1 . . ?
C33 C35 H35 120.2 . . ?
C36 C35 C33 119.7(2) . . ?
C36 C35 H35 120.2 . . ?
C34 C36 C35 120.1(2) . . ?
C34 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C1B C1A H1A 121.2 . . ?
C1C C1A H1A 121.2 3_656 . ?
C1C C1A C1B 117.6(3) 3_656 . ?
C1A C1B H1B 120.0 . . ?
C1C C1B C1A 120.1(4) . . ?
C1C C1B H1B 120.0 . . ?
C1A C1C C1B 122.3(4) 3_656 . ?
C1A C1C H1C 118.8 3_656 . ?
C1B C1C H1C 118.8 . . ?
C1E C1D H1D 113.6 . . ?
C1F C1D H1D 113.6 3_656 . ?
C1F C1D C1E 133(2) 3_656 . ?
C1D C1E H1E 123.0 . . ?
C1D C1E C1F 113.9(15) . . ?
C1F C1E H1E 123.0 . . ?
C1D C1F C1E 112.8(15) 3_656 . ?
C1D C1F H1F 123.6 3_656 . ?
C1E C1F H1F 123.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ni1 O1 C1 C6 0.6(2) . . . . ?
Ni1 O1 C1 C2 -179.49(10) . . . . ?
Ni1 N2 C14 C15 1.2(2) . . . . ?
Ni1 N2 C13 C8 -0.73(16) . . . . ?
Ni1 N2 C13 C12 177.97(13) . . . . ?
Ni1 O2 C20 C15 1.0(2) . . . . ?
Ni1 O2 C20 C19 -179.86(11) . . . . ?
Ni1 N1 C8 C13 3.00(16) . . . . ?
Ni1 N1 C8 C9 -175.21(12) . . . . ?
Ni1 N1 C7 C6 -1.3(2) . . . . ?
O1 Ni1 O2 C20 177.32(13) . . . . ?
O1 Ni1 N1 C8 178.72(10) . . . . ?
O1 Ni1 N1 C7 0.98(13) . . . . ?
O1 C1 C6 C5 -179.32(14) . . . . ?
O1 C1 C6 C7 -0.6(2) . . . . ?
O1 C1 C2 C3 179.97(14) . . . . ?
C16 C15 C14 N2 -179.41(14) . . . . ?
C16 C17 C18 C19 0.6(2) . . . . ?
N2 Ni1 O2 C20 -1.16(13) . . . . ?
N2 Ni1 N1 C8 -2.74(10) . . . . ?
N2 Ni1 N1 C7 179.52(13) . . . . ?
N2 C13 C8 N1 -1.46(18) . . . . ?
N2 C13 C8 C9 176.87(13) . . . . ?
N2 C13 C12 C11 -177.82(15) . . . . ?
O2 Ni1 O1 C1 177.29(13) . . . . ?
O2 Ni1 N2 C14 0.08(13) . . . . ?
O2 Ni1 N2 C13 -176.01(10) . . . . ?
O2 C20 C15 C16 178.21(14) . . . . ?
O2 C20 C15 C14 0.5(2) . . . . ?
O2 C20 C19 C18 -179.01(15) . . . . ?
C5 C6 C7 N1 179.75(14) . . . . ?
C5 C4 C3 C2 0.0(2) . . . . ?
N1 Ni1 O1 C1 -0.62(13) . . . . ?
N1 Ni1 N2 C14 178.03(13) . . . . ?
N1 Ni1 N2 C13 1.94(10) . . . . ?
C1 C6 C7 N1 1.0(2) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
C20 C15 C14 N2 -1.7(2) . . . . ?
C15 C16 C17 C21 178.76(14) . . . . ?
C15 C16 C17 C18 -1.4(2) . . . . ?
C15 C20 C19 C18 0.2(2) . . . . ?
C6 C5 C4 C4 -179.32(16) . . . 3_776 ?
C6 C5 C4 C3 0.7(2) . . . . ?
C6 C1 C2 C3 -0.1(2) . . . . ?
C21 C17 C18 C19 -179.54(15) . . . . ?
C14 N2 C13 C8 -177.07(13) . . . . ?
C14 N2 C13 C12 1.6(2) . . . . ?
C4 C5 C6 C1 -1.1(2) . . . . ?
C4 C5 C6 C7 -179.82(14) . . . . ?
C4 C4 C3 C2 -179.99(16) 3_776 . . . ?
C13 N2 C14 C15 177.06(14) . . . . ?
C13 C12 C11 C10 1.1(3) . . . . ?
C2 C1 C6 C5 0.7(2) . . . . ?
C2 C1 C6 C7 179.43(14) . . . . ?
C8 N1 C7 C6 -178.91(14) . . . . ?
C8 C13 C12 C11 0.8(2) . . . . ?
C8 C9 C10 C11 0.9(2) . . . . ?
C7 N1 C8 C13 -179.12(13) . . . . ?
C7 N1 C8 C9 2.7(2) . . . . ?
C17 C16 C15 C20 1.6(2) . . . . ?
C17 C16 C15 C14 179.38(14) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C12 C13 C8 N1 179.74(13) . . . . ?
C12 C13 C8 C9 -1.9(2) . . . . ?
C12 C11 C10 C9 -2.0(3) . . . . ?
C22 C21 C17 C16 -2.4(2) . . . . ?
C22 C21 C17 C18 177.75(14) . . . . ?
C19 C20 C15 C16 -1.0(2) . . . . ?
C19 C20 C15 C14 -178.64(14) . . . . ?
C10 C9 C8 N1 179.20(14) . . . . ?
C10 C9 C8 C13 1.1(2) . . . . ?
C23 C21 C17 C16 117.45(17) . . . . ?
C23 C21 C17 C18 -62.40(18) . . . . ?
C24 C21 C17 C16 -122.53(17) . . . . ?
C24 C21 C17 C18 57.62(19) . . . . ?
N30 C32 C33 C35 1.4(3) . . . . ?
N30 C34 C36 C35 1.0(4) . . . . ?
C32 N30 C34 C36 -0.9(3) . . . . ?
C32 C33 C35 C36 -1.3(3) . . . . ?
C33 C35 C36 C34 0.1(4) . . . . ?
C34 N30 C32 C33 -0.3(3) . . . . ?
C1A C1B C1C C1A -1.1(6) . . . 3_656 ?
C1C C1A C1B C1C 1.1(6) 3_656 . . . ?
C1D C1E C1F C1D -6(3) . . . 3_656 ?
C1F C1D C1E C1F 8(3) 3_656 . . . ?


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: pyridine'
