# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_aro0213a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H44 B Br N2 Ni P2'
_chemical_formula_weight         571.98

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.7353(3)
_cell_length_b                   14.3656(4)
_cell_length_c                   32.1047(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5412.4(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8703
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      32.45

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.16
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2400
_exptl_absorpt_coefficient_mu    2.326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5872
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_process_details   
;
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
 X-ray Solutions, Madison, Wisconsin, USA.
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54490
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         2.15
_diffrn_reflns_theta_max         32.86
_reflns_number_total             10054
_reflns_number_gt                7677
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0469P)²+2.3089P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10054
_refine_ls_number_parameters     292
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0661
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0920
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.98715(2) 0.566811(17) 0.148577(8) 0.00917(6) Uani 1 1 d . . .
Br1 Br 0.980519(18) 0.453323(14) 0.202102(6) 0.01391(5) Uani 1 1 d . . .
P1 P 1.12249(4) 0.50741(4) 0.108908(16) 0.01024(10) Uani 1 1 d . . .
P2 P 0.84008(4) 0.65588(3) 0.165358(16) 0.00938(9) Uani 1 1 d . . .
N1 N 1.08200(15) 0.66753(13) 0.07444(5) 0.0146(3) Uani 1 1 d . . .
N2 N 0.91655(15) 0.73113(12) 0.09720(5) 0.0130(3) Uani 1 1 d . . .
B1 B 0.99672(19) 0.65908(17) 0.10623(7) 0.0132(4) Uani 1 1 d . . .
C1 C 1.25837(18) 0.46452(16) 0.13260(7) 0.0167(4) Uani 1 1 d . . .
C2 C 1.2833(2) 0.5324(2) 0.16818(7) 0.0251(5) Uani 1 1 d . . .
H2A H 1.2213 0.5298 0.1886 0.038 Uiso 1 1 calc R . .
H2B H 1.2894 0.5957 0.1571 0.038 Uiso 1 1 calc R . .
H2C H 1.3551 0.5151 0.1817 0.038 Uiso 1 1 calc R . .
C3 C 1.2441(2) 0.36624(17) 0.15094(8) 0.0244(5) Uani 1 1 d . . .
H3A H 1.3085 0.3524 0.1694 0.037 Uiso 1 1 calc R . .
H3B H 1.2417 0.3206 0.1283 0.037 Uiso 1 1 calc R . .
H3C H 1.1729 0.3632 0.1669 0.037 Uiso 1 1 calc R . .
C4 C 1.36028(18) 0.46404(18) 0.10242(7) 0.0215(5) Uani 1 1 d . . .
H4A H 1.3781 0.5280 0.0941 0.032 Uiso 1 1 calc R . .
H4B H 1.3410 0.4273 0.0777 0.032 Uiso 1 1 calc R . .
H4C H 1.4266 0.4365 0.1163 0.032 Uiso 1 1 calc R . .
C5 C 1.05614(18) 0.41825(15) 0.07336(6) 0.0148(4) Uani 1 1 d . . .
C6 C 1.0027(2) 0.33885(17) 0.09848(7) 0.0218(5) Uani 1 1 d . . .
H6A H 0.9547 0.3648 0.1206 0.033 Uiso 1 1 calc R . .
H6B H 1.0632 0.3009 0.1109 0.033 Uiso 1 1 calc R . .
H6C H 0.9562 0.3001 0.0800 0.033 Uiso 1 1 calc R . .
C7 C 1.1394(2) 0.37711(17) 0.04145(7) 0.0205(4) Uani 1 1 d . . .
H7A H 1.1966 0.3394 0.0559 0.031 Uiso 1 1 calc R . .
H7B H 1.1773 0.4277 0.0264 0.031 Uiso 1 1 calc R . .
H7C H 1.0975 0.3380 0.0217 0.031 Uiso 1 1 calc R . .
C8 C 0.9577(2) 0.46846(18) 0.05087(7) 0.0209(5) Uani 1 1 d . . .
H8A H 0.9225 0.4260 0.0307 0.031 Uiso 1 1 calc R . .
H8B H 0.9874 0.5232 0.0362 0.031 Uiso 1 1 calc R . .
H8C H 0.9006 0.4881 0.0713 0.031 Uiso 1 1 calc R . .
C9 C 1.17229(18) 0.59969(15) 0.07206(7) 0.0162(4) Uani 1 1 d . . .
H9A H 1.2459 0.6265 0.0811 0.019 Uiso 1 1 calc R . .
H9B H 1.1804 0.5750 0.0434 0.019 Uiso 1 1 calc R . .
C10 C 1.05220(18) 0.73799(14) 0.04694(6) 0.0134(4) Uani 1 1 d . . .
C11 C 1.10426(19) 0.77145(15) 0.01124(6) 0.0167(4) Uani 1 1 d . . .
H11 H 1.1739 0.7455 0.0016 0.020 Uiso 1 1 calc R . .
C12 C 1.0518(2) 0.84422(16) -0.01011(7) 0.0206(4) Uani 1 1 d . . .
H12 H 1.0863 0.8681 -0.0346 0.025 Uiso 1 1 calc R . .
C13 C 0.9501(2) 0.88246(16) 0.00371(7) 0.0210(5) Uani 1 1 d . . .
H13 H 0.9163 0.9319 -0.0116 0.025 Uiso 1 1 calc R . .
C14 C 0.89647(19) 0.84966(15) 0.03968(7) 0.0166(4) Uani 1 1 d . . .
H14 H 0.8268 0.8760 0.0491 0.020 Uiso 1 1 calc R . .
C15 C 0.94817(18) 0.77757(14) 0.06115(6) 0.0127(4) Uani 1 1 d . . .
C16 C 0.81304(17) 0.73761(14) 0.12109(6) 0.0128(4) Uani 1 1 d . . .
H16A H 0.7463 0.7177 0.1045 0.015 Uiso 1 1 calc R . .
H16B H 0.8004 0.8019 0.1312 0.015 Uiso 1 1 calc R . .
C17 C 0.86923(17) 0.73606(14) 0.21015(6) 0.0117(4) Uani 1 1 d . . .
C18 C 0.9080(2) 0.68095(16) 0.24844(7) 0.0188(4) Uani 1 1 d . . .
H18A H 0.9299 0.7242 0.2706 0.028 Uiso 1 1 calc R . .
H18B H 0.9734 0.6420 0.2410 0.028 Uiso 1 1 calc R . .
H18C H 0.8454 0.6413 0.2582 0.028 Uiso 1 1 calc R . .
C19 C 0.76882(19) 0.79771(15) 0.22222(7) 0.0173(4) Uani 1 1 d . . .
H19A H 0.7066 0.7589 0.2328 0.026 Uiso 1 1 calc R . .
H19B H 0.7426 0.8323 0.1977 0.026 Uiso 1 1 calc R . .
H19C H 0.7927 0.8416 0.2439 0.026 Uiso 1 1 calc R . .
C20 C 0.97021(19) 0.79731(16) 0.19632(7) 0.0183(4) Uani 1 1 d . . .
H20A H 0.9472 0.8355 0.1725 0.027 Uiso 1 1 calc R . .
H20B H 1.0344 0.7575 0.1883 0.027 Uiso 1 1 calc R . .
H20C H 0.9932 0.8379 0.2194 0.027 Uiso 1 1 calc R . .
C21 C 0.69949(17) 0.59468(14) 0.17027(7) 0.0130(4) Uani 1 1 d . . .
C22 C 0.70243(18) 0.51733(16) 0.13728(7) 0.0185(4) Uani 1 1 d . . .
H22A H 0.6299 0.4835 0.1376 0.028 Uiso 1 1 calc R . .
H22B H 0.7649 0.4742 0.1435 0.028 Uiso 1 1 calc R . .
H22C H 0.7144 0.5449 0.1097 0.028 Uiso 1 1 calc R . .
C23 C 0.68669(19) 0.55111(15) 0.21358(7) 0.0179(4) Uani 1 1 d . . .
H23A H 0.6785 0.6005 0.2344 0.027 Uiso 1 1 calc R . .
H23B H 0.7544 0.5138 0.2199 0.027 Uiso 1 1 calc R . .
H23C H 0.6190 0.5112 0.2141 0.027 Uiso 1 1 calc R . .
C24 C 0.59636(18) 0.65749(16) 0.16161(7) 0.0180(4) Uani 1 1 d . . .
H24A H 0.5262 0.6246 0.1693 0.027 Uiso 1 1 calc R . .
H24B H 0.5942 0.6734 0.1319 0.027 Uiso 1 1 calc R . .
H24C H 0.6028 0.7146 0.1781 0.027 Uiso 1 1 calc R . .


_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 B1 1.902(2) . ?
Ni1 P1 2.2074(6) . ?
Ni1 P2 2.2150(6) . ?
Ni1 Br1 2.3700(3) . ?
P1 C1 1.871(2) . ?
P1 C9 1.871(2) . ?
P1 C5 1.884(2) . ?
P2 C16 1.871(2) . ?
P2 C21 1.876(2) . ?
P2 C17 1.874(2) . ?
N1 C10 1.388(3) . ?
N1 B1 1.435(3) . ?
N1 C9 1.442(3) . ?
N2 C15 1.386(3) . ?
N2 B1 1.428(3) . ?
N2 C16 1.440(3) . ?
C1 C2 1.530(3) . ?
C1 C4 1.539(3) . ?
C1 C3 1.539(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.531(3) . ?
C5 C7 1.534(3) . ?
C5 C8 1.542(3) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.385(3) . ?
C10 C15 1.422(3) . ?
C11 C12 1.394(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(3) . ?
C14 H14 0.9500 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C19 1.524(3) . ?
C17 C18 1.531(3) . ?
C17 C20 1.541(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C24 1.535(3) . ?
C21 C23 1.532(3) . ?
C21 C22 1.535(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
B1 Ni1 P1 79.31(7) . . ?
B1 Ni1 P2 79.47(7) . . ?
P1 Ni1 P2 157.56(2) . . ?
B1 Ni1 Br1 178.31(7) . . ?
P1 Ni1 Br1 100.137(17) . . ?
P2 Ni1 Br1 101.269(17) . . ?
C1 P1 C9 102.95(10) . . ?
C1 P1 C5 112.00(10) . . ?
C9 P1 C5 103.17(10) . . ?
C1 P1 Ni1 120.40(7) . . ?
C9 P1 Ni1 108.40(7) . . ?
C5 P1 Ni1 108.36(7) . . ?
C16 P2 C21 102.05(9) . . ?
C16 P2 C17 103.19(9) . . ?
C21 P2 C17 112.58(9) . . ?
C16 P2 Ni1 108.06(7) . . ?
C21 P2 Ni1 115.79(7) . . ?
C17 P2 Ni1 113.55(6) . . ?
C10 N1 B1 109.78(17) . . ?
C10 N1 C9 130.12(18) . . ?
B1 N1 C9 119.56(17) . . ?
C15 N2 B1 109.99(17) . . ?
C15 N2 C16 129.76(17) . . ?
B1 N2 C16 119.63(17) . . ?
N2 B1 N1 104.70(18) . . ?
N2 B1 Ni1 127.67(16) . . ?
N1 B1 Ni1 127.49(16) . . ?
C2 C1 C4 108.93(19) . . ?
C2 C1 C3 108.6(2) . . ?
C4 C1 C3 108.75(19) . . ?
C2 C1 P1 104.88(15) . . ?
C4 C1 P1 114.07(15) . . ?
C3 C1 P1 111.39(15) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C7 108.99(19) . . ?
C6 C5 C8 106.76(18) . . ?
C7 C5 C8 110.18(18) . . ?
C6 C5 P1 110.89(15) . . ?
C7 C5 P1 113.78(15) . . ?
C8 C5 P1 105.99(15) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 P1 102.47(13) . . ?
N1 C9 H9A 111.3 . . ?
P1 C9 H9A 111.3 . . ?
N1 C9 H9B 111.3 . . ?
P1 C9 H9B 111.3 . . ?
H9A C9 H9B 109.2 . . ?
C11 C10 N1 131.9(2) . . ?
C11 C10 C15 120.4(2) . . ?
N1 C10 C15 107.69(17) . . ?
C10 C11 C12 118.2(2) . . ?
C10 C11 H11 120.9 . . ?
C12 C11 H11 120.9 . . ?
C13 C12 C11 121.4(2) . . ?
C13 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C12 C13 C14 121.3(2) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C15 C14 C13 117.8(2) . . ?
C15 C14 H14 121.1 . . ?
C13 C14 H14 121.1 . . ?
N2 C15 C14 131.2(2) . . ?
N2 C15 C10 107.77(17) . . ?
C14 C15 C10 121.05(19) . . ?
N2 C16 P2 102.77(13) . . ?
N2 C16 H16A 111.2 . . ?
P2 C16 H16A 111.2 . . ?
N2 C16 H16B 111.2 . . ?
P2 C16 H16B 111.2 . . ?
H16A C16 H16B 109.1 . . ?
C19 C17 C18 109.03(17) . . ?
C19 C17 C20 109.63(17) . . ?
C18 C17 C20 107.35(17) . . ?
C19 C17 P2 114.28(14) . . ?
C18 C17 P2 110.63(14) . . ?
C20 C17 P2 105.67(14) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 C23 109.09(17) . . ?
C24 C21 C22 108.57(18) . . ?
C23 C21 C22 109.42(17) . . ?
C24 C21 P2 113.75(14) . . ?
C23 C21 P2 110.72(14) . . ?
C22 C21 P2 105.15(14) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
B1 Ni1 P1 C1 131.67(11) . . . . ?
P2 Ni1 P1 C1 150.93(10) . . . . ?
Br1 Ni1 P1 C1 -46.70(9) . . . . ?
B1 Ni1 P1 C9 13.70(10) . . . . ?
P2 Ni1 P1 C9 32.95(10) . . . . ?
Br1 Ni1 P1 C9 -164.68(8) . . . . ?
B1 Ni1 P1 C5 -97.61(10) . . . . ?
P2 Ni1 P1 C5 -78.36(9) . . . . ?
Br1 Ni1 P1 C5 84.02(7) . . . . ?
B1 Ni1 P2 C16 12.14(10) . . . . ?
P1 Ni1 P2 C16 -7.10(10) . . . . ?
Br1 Ni1 P2 C16 -169.41(7) . . . . ?
B1 Ni1 P2 C21 125.81(10) . . . . ?
P1 Ni1 P2 C21 106.57(9) . . . . ?
Br1 Ni1 P2 C21 -55.74(8) . . . . ?
B1 Ni1 P2 C17 -101.68(10) . . . . ?
P1 Ni1 P2 C17 -120.92(9) . . . . ?
Br1 Ni1 P2 C17 76.78(7) . . . . ?
C15 N2 B1 N1 2.6(2) . . . . ?
C16 N2 B1 N1 174.42(18) . . . . ?
C15 N2 B1 Ni1 -173.38(16) . . . . ?
C16 N2 B1 Ni1 -1.6(3) . . . . ?
C10 N1 B1 N2 -2.4(2) . . . . ?
C9 N1 B1 N2 -174.81(18) . . . . ?
C10 N1 B1 Ni1 173.64(16) . . . . ?
C9 N1 B1 Ni1 1.2(3) . . . . ?
P1 Ni1 B1 N2 164.7(2) . . . . ?
P2 Ni1 B1 N2 -7.94(19) . . . . ?
Br1 Ni1 B1 N2 -124(2) . . . . ?
P1 Ni1 B1 N1 -10.43(19) . . . . ?
P2 Ni1 B1 N1 176.9(2) . . . . ?
Br1 Ni1 B1 N1 61(3) . . . . ?
C9 P1 C1 C2 84.13(17) . . . . ?
C5 P1 C1 C2 -165.69(15) . . . . ?
Ni1 P1 C1 C2 -36.57(18) . . . . ?
C9 P1 C1 C4 -34.97(19) . . . . ?
C5 P1 C1 C4 75.21(19) . . . . ?
Ni1 P1 C1 C4 -155.67(14) . . . . ?
C9 P1 C1 C3 -158.55(16) . . . . ?
C5 P1 C1 C3 -48.36(18) . . . . ?
Ni1 P1 C1 C3 80.75(16) . . . . ?
C1 P1 C5 C6 73.63(18) . . . . ?
C9 P1 C5 C6 -176.32(16) . . . . ?
Ni1 P1 C5 C6 -61.53(16) . . . . ?
C1 P1 C5 C7 -49.65(19) . . . . ?
C9 P1 C5 C7 60.40(18) . . . . ?
Ni1 P1 C5 C7 175.19(14) . . . . ?
C1 P1 C5 C8 -170.87(14) . . . . ?
C9 P1 C5 C8 -60.82(16) . . . . ?
Ni1 P1 C5 C8 53.96(15) . . . . ?
C10 N1 C9 P1 -159.94(18) . . . . ?
B1 N1 C9 P1 10.7(2) . . . . ?
C1 P1 C9 N1 -144.95(14) . . . . ?
C5 P1 C9 N1 98.40(15) . . . . ?
Ni1 P1 C9 N1 -16.36(15) . . . . ?
B1 N1 C10 C11 -178.6(2) . . . . ?
C9 N1 C10 C11 -7.2(4) . . . . ?
B1 N1 C10 C15 1.3(2) . . . . ?
C9 N1 C10 C15 172.7(2) . . . . ?
N1 C10 C11 C12 179.7(2) . . . . ?
C15 C10 C11 C12 -0.2(3) . . . . ?
C10 C11 C12 C13 -0.1(3) . . . . ?
C11 C12 C13 C14 0.2(4) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
B1 N2 C15 C14 178.0(2) . . . . ?
C16 N2 C15 C14 7.3(4) . . . . ?
B1 N2 C15 C10 -1.9(2) . . . . ?
C16 N2 C15 C10 -172.6(2) . . . . ?
C13 C14 C15 N2 179.8(2) . . . . ?
C13 C14 C15 C10 -0.3(3) . . . . ?
C11 C10 C15 N2 -179.73(18) . . . . ?
N1 C10 C15 N2 0.4(2) . . . . ?
C11 C10 C15 C14 0.3(3) . . . . ?
N1 C10 C15 C14 -179.55(19) . . . . ?
C15 N2 C16 P2 -178.34(18) . . . . ?
B1 N2 C16 P2 11.7(2) . . . . ?
C21 P2 C16 N2 -138.14(14) . . . . ?
C17 P2 C16 N2 104.91(14) . . . . ?
Ni1 P2 C16 N2 -15.62(15) . . . . ?
C16 P2 C17 C19 63.46(16) . . . . ?
C21 P2 C17 C19 -45.79(18) . . . . ?
Ni1 P2 C17 C19 -179.84(13) . . . . ?
C16 P2 C17 C18 -173.04(15) . . . . ?
C21 P2 C17 C18 77.71(16) . . . . ?
Ni1 P2 C17 C18 -56.33(16) . . . . ?
C16 P2 C17 C20 -57.16(15) . . . . ?
C21 P2 C17 C20 -166.41(13) . . . . ?
Ni1 P2 C17 C20 59.55(14) . . . . ?
C16 P2 C21 C24 -35.98(17) . . . . ?
C17 P2 C21 C24 73.98(17) . . . . ?
Ni1 P2 C21 C24 -153.06(13) . . . . ?
C16 P2 C21 C23 -159.25(15) . . . . ?
C17 P2 C21 C23 -49.29(17) . . . . ?
Ni1 P2 C21 C23 83.67(15) . . . . ?
C16 P2 C21 C22 82.67(15) . . . . ?
C17 P2 C21 C22 -167.36(13) . . . . ?
Ni1 P2 C21 C22 -34.41(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        32.86
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.506
_refine_diff_density_min         -0.888
_refine_diff_density_rms         0.117
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_database_code_depnum_ccdc_archive 'CCDC 1011941'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_aro0313a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H47 B N2 Ni P2'
_chemical_formula_weight         507.11

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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   11.6644(5)
_cell_length_b                   14.3785(6)
_cell_length_c                   32.0458(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5374.6(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9214
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      30.50

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2192
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5786
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS, Bruker (2006). APEX 2. Version 2.1. Bruker Analytical
 X-ray Solutions, Madison, Wisconsin, USA.
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50127
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.16
_diffrn_reflns_theta_max         30.68
_reflns_number_total             8257
_reflns_number_gt                6466
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0550P)²+2.3186P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8257
_refine_ls_number_parameters     293
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1059
_refine_ls_wR_factor_gt          0.0964
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.487270(18) 0.433819(14) 0.849359(7) 0.01095(6) Uani 1 1 d . . .
P1 P 0.62041(4) 0.49250(3) 0.889319(13) 0.01146(9) Uani 1 1 d . . .
P2 P 0.34038(4) 0.34595(3) 0.834767(13) 0.01068(9) Uani 1 1 d . . .
N1 N 0.58568(13) 0.33189(10) 0.92415(5) 0.0148(3) Uani 1 1 d . . .
N2 N 0.41895(13) 0.26813(10) 0.90212(4) 0.0140(3) Uani 1 1 d . . .
B1 B 0.49955(17) 0.34035(13) 0.89228(6) 0.0140(4) Uani 1 1 d . . .
C1 C 0.48223(14) 0.53078(11) 0.80212(5) 0.0117(3) Uani 1 1 d . . .
H1A H 0.5570 0.5332 0.7882 0.018 Uiso 1 1 calc R . .
H1B H 0.4642 0.5920 0.8138 0.018 Uiso 1 1 calc R . .
H1C H 0.4231 0.5133 0.7819 0.018 Uiso 1 1 calc R . .
C2 C 0.67484(15) 0.40092(12) 0.92635(6) 0.0156(3) Uani 1 1 d . . .
H2A H 0.7494 0.3754 0.9170 0.019 Uiso 1 1 calc R . .
H2B H 0.6830 0.4258 0.9550 0.019 Uiso 1 1 calc R . .
C3 C 0.75708(15) 0.53909(13) 0.86660(5) 0.0163(3) Uani 1 1 d . . .
C4 C 0.85854(16) 0.54300(15) 0.89741(6) 0.0223(4) Uani 1 1 d . . .
H4A H 0.8771 0.4799 0.9069 0.033 Uiso 1 1 calc R . .
H4B H 0.8376 0.5814 0.9215 0.033 Uiso 1 1 calc R . .
H4C H 0.9254 0.5701 0.8835 0.033 Uiso 1 1 calc R . .
C5 C 0.73934(17) 0.63605(14) 0.84764(7) 0.0247(4) Uani 1 1 d . . .
H5A H 0.8043 0.6513 0.8295 0.037 Uiso 1 1 calc R . .
H5B H 0.7339 0.6822 0.8701 0.037 Uiso 1 1 calc R . .
H5C H 0.6684 0.6366 0.8313 0.037 Uiso 1 1 calc R . .
C6 C 0.78748(17) 0.47082(15) 0.83152(6) 0.0234(4) Uani 1 1 d . . .
H6A H 0.8588 0.4906 0.8180 0.035 Uiso 1 1 calc R . .
H6B H 0.7255 0.4698 0.8109 0.035 Uiso 1 1 calc R . .
H6C H 0.7976 0.4084 0.8432 0.035 Uiso 1 1 calc R . .
C7 C 0.55205(15) 0.57915(12) 0.92578(5) 0.0145(3) Uani 1 1 d . . .
C8 C 0.45650(16) 0.52686(14) 0.94888(6) 0.0198(4) Uani 1 1 d . . .
H8A H 0.4194 0.5689 0.9688 0.030 Uiso 1 1 calc R . .
H8B H 0.4894 0.4738 0.9639 0.030 Uiso 1 1 calc R . .
H8C H 0.3997 0.5045 0.9287 0.030 Uiso 1 1 calc R . .
C9 C 0.63502(16) 0.62258(13) 0.95730(6) 0.0195(4) Uani 1 1 d . . .
H9A H 0.5918 0.6599 0.9775 0.029 Uiso 1 1 calc R . .
H9B H 0.6899 0.6624 0.9426 0.029 Uiso 1 1 calc R . .
H9C H 0.6765 0.5732 0.9720 0.029 Uiso 1 1 calc R . .
C10 C 0.49399(17) 0.65726(13) 0.90098(6) 0.0207(4) Uani 1 1 d . . .
H10A H 0.4417 0.6302 0.8804 0.031 Uiso 1 1 calc R . .
H10B H 0.5525 0.6943 0.8866 0.031 Uiso 1 1 calc R . .
H10C H 0.4507 0.6972 0.9201 0.031 Uiso 1 1 calc R . .
C11 C 0.55596(15) 0.26254(11) 0.95228(5) 0.0144(3) Uani 1 1 d . . .
C12 C 0.60922(16) 0.23033(12) 0.98819(5) 0.0176(3) Uani 1 1 d . . .
H12 H 0.6793 0.2567 0.9976 0.021 Uiso 1 1 calc R . .
C13 C 0.55687(18) 0.15832(13) 1.01004(6) 0.0221(4) Uani 1 1 d . . .
H13 H 0.5923 0.1350 1.0346 0.026 Uiso 1 1 calc R . .
C14 C 0.45404(18) 0.11973(13) 0.99677(6) 0.0216(4) Uani 1 1 d . . .
H14 H 0.4203 0.0708 1.0125 0.026 Uiso 1 1 calc R . .
C15 C 0.39934(16) 0.15168(12) 0.96068(6) 0.0178(3) Uani 1 1 d . . .
H15 H 0.3289 0.1253 0.9516 0.021 Uiso 1 1 calc R . .
C16 C 0.45103(15) 0.22280(11) 0.93863(5) 0.0141(3) Uani 1 1 d . . .
C17 C 0.31351(15) 0.26298(11) 0.87916(5) 0.0144(3) Uani 1 1 d . . .
H17A H 0.2477 0.2833 0.8964 0.017 Uiso 1 1 calc R . .
H17B H 0.2992 0.1991 0.8689 0.017 Uiso 1 1 calc R . .
C18 C 0.36454(15) 0.26522(12) 0.78947(5) 0.0142(3) Uani 1 1 d . . .
C19 C 0.46576(16) 0.20268(13) 0.80209(6) 0.0194(4) Uani 1 1 d . . .
H19A H 0.4868 0.1626 0.7786 0.029 Uiso 1 1 calc R . .
H19B H 0.4435 0.1640 0.8259 0.029 Uiso 1 1 calc R . .
H19C H 0.5315 0.2415 0.8098 0.029 Uiso 1 1 calc R . .
C20 C 0.26136(16) 0.20450(12) 0.77809(6) 0.0186(3) Uani 1 1 d . . .
H20A H 0.1989 0.2440 0.7678 0.028 Uiso 1 1 calc R . .
H20B H 0.2356 0.1704 0.8029 0.028 Uiso 1 1 calc R . .
H20C H 0.2835 0.1602 0.7563 0.028 Uiso 1 1 calc R . .
C21 C 0.40180(17) 0.32024(13) 0.75092(6) 0.0203(4) Uani 1 1 d . . .
H21A H 0.4237 0.2770 0.7287 0.030 Uiso 1 1 calc R . .
H21B H 0.4674 0.3597 0.7580 0.030 Uiso 1 1 calc R . .
H21C H 0.3381 0.3592 0.7413 0.030 Uiso 1 1 calc R . .
C22 C 0.19801(15) 0.40641(12) 0.83095(5) 0.0140(3) Uani 1 1 d . . .
C23 C 0.20280(16) 0.48351(12) 0.86410(6) 0.0197(4) Uani 1 1 d . . .
H23A H 0.1302 0.5179 0.8641 0.030 Uiso 1 1 calc R . .
H23B H 0.2659 0.5262 0.8577 0.030 Uiso 1 1 calc R . .
H23C H 0.2153 0.4557 0.8916 0.030 Uiso 1 1 calc R . .
C24 C 0.18122(16) 0.45076(13) 0.78793(6) 0.0189(4) Uani 1 1 d . . .
H24A H 0.1749 0.4018 0.7668 0.028 Uiso 1 1 calc R . .
H24B H 0.2470 0.4907 0.7815 0.028 Uiso 1 1 calc R . .
H24C H 0.1110 0.4882 0.7880 0.028 Uiso 1 1 calc R . .
C25 C 0.09450(15) 0.34412(13) 0.84042(6) 0.0189(4) Uani 1 1 d . . .
H25A H 0.0237 0.3778 0.8339 0.028 Uiso 1 1 calc R . .
H25B H 0.0949 0.3271 0.8700 0.028 Uiso 1 1 calc R . .
H25C H 0.0988 0.2877 0.8234 0.028 Uiso 1 1 calc R . .


_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 B1 1.9285(19) . ?
Ni1 C1 2.0588(17) . ?
Ni1 P2 2.1796(5) . ?
Ni1 P1 2.1826(5) . ?
P1 C3 1.8762(18) . ?
P1 C2 1.8829(17) . ?
P1 C7 1.8849(17) . ?
P2 C22 1.8784(17) . ?
P2 C18 1.8800(17) . ?
P2 C17 1.8829(17) . ?
N1 C11 1.388(2) . ?
N1 B1 1.438(2) . ?
N1 C2 1.439(2) . ?
N2 C16 1.391(2) . ?
N2 C17 1.435(2) . ?
N2 B1 1.436(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C6 1.534(2) . ?
C3 C5 1.535(3) . ?
C3 C4 1.542(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C9 1.532(2) . ?
C7 C10 1.533(2) . ?
C7 C8 1.535(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.387(2) . ?
C11 C16 1.420(3) . ?
C12 C13 1.391(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(2) . ?
C15 H15 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C21 1.530(2) . ?
C18 C20 1.531(2) . ?
C18 C19 1.538(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C24 1.532(2) . ?
C22 C25 1.534(2) . ?
C22 C23 1.536(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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
B1 Ni1 C1 176.88(8) . . ?
B1 Ni1 P2 78.90(6) . . ?
C1 Ni1 P2 102.26(5) . . ?
B1 Ni1 P1 78.35(6) . . ?
C1 Ni1 P1 100.95(5) . . ?
P2 Ni1 P1 155.413(19) . . ?
C3 P1 C2 101.99(8) . . ?
C3 P1 C7 111.34(8) . . ?
C2 P1 C7 102.37(8) . . ?
C3 P1 Ni1 121.00(6) . . ?
C2 P1 Ni1 109.83(6) . . ?
C7 P1 Ni1 108.55(6) . . ?
C22 P2 C18 111.59(8) . . ?
C22 P2 C17 101.26(8) . . ?
C18 P2 C17 102.54(8) . . ?
C22 P2 Ni1 116.15(6) . . ?
C18 P2 Ni1 113.94(6) . . ?
C17 P2 Ni1 109.63(6) . . ?
C11 N1 B1 110.33(15) . . ?
C11 N1 C2 130.09(14) . . ?
B1 N1 C2 118.78(14) . . ?
C16 N2 C17 129.63(15) . . ?
C16 N2 B1 110.33(14) . . ?
C17 N2 B1 119.08(14) . . ?
N2 B1 N1 103.92(15) . . ?
N2 B1 Ni1 127.73(13) . . ?
N1 B1 Ni1 128.13(14) . . ?
Ni1 C1 H1A 109.5 . . ?
Ni1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Ni1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 P1 101.99(11) . . ?
N1 C2 H2A 111.4 . . ?
P1 C2 H2A 111.4 . . ?
N1 C2 H2B 111.4 . . ?
P1 C2 H2B 111.4 . . ?
H2A C2 H2B 109.2 . . ?
C6 C3 C5 108.80(16) . . ?
C6 C3 C4 108.37(15) . . ?
C5 C3 C4 108.89(16) . . ?
C6 C3 P1 104.61(12) . . ?
C5 C3 P1 111.30(13) . . ?
C4 C3 P1 114.63(13) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C5 H5A 109.5 . . ?
C3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C9 C7 C10 108.79(15) . . ?
C9 C7 C8 109.90(15) . . ?
C10 C7 C8 106.74(15) . . ?
C9 C7 P1 114.26(12) . . ?
C10 C7 P1 110.47(12) . . ?
C8 C7 P1 106.41(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 N1 131.80(17) . . ?
C12 C11 C16 120.49(16) . . ?
N1 C11 C16 107.71(14) . . ?
C11 C12 C13 118.00(18) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
C14 C13 C12 121.50(17) . . ?
C14 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C13 C14 C15 121.07(17) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 117.85(18) . . ?
C16 C15 H15 121.1 . . ?
C14 C15 H15 121.1 . . ?
C15 C16 N2 131.30(17) . . ?
C15 C16 C11 121.09(16) . . ?
N2 C16 C11 107.61(15) . . ?
N2 C17 P2 102.24(11) . . ?
N2 C17 H17A 111.3 . . ?
P2 C17 H17A 111.3 . . ?
N2 C17 H17B 111.3 . . ?
P2 C17 H17B 111.3 . . ?
H17A C17 H17B 109.2 . . ?
C21 C18 C20 109.02(14) . . ?
C21 C18 C19 107.24(15) . . ?
C20 C18 C19 109.43(14) . . ?
C21 C18 P2 110.29(12) . . ?
C20 C18 P2 114.72(12) . . ?
C19 C18 P2 105.84(11) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C25 108.70(14) . . ?
C24 C22 C23 109.06(14) . . ?
C25 C22 C23 108.26(15) . . ?
C24 C22 P2 111.36(12) . . ?
C25 C22 P2 114.38(12) . . ?
C23 C22 P2 104.88(12) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
B1 Ni1 P1 C3 132.43(9) . . . . ?
C1 Ni1 P1 C3 -44.47(8) . . . . ?
P2 Ni1 P1 C3 155.05(8) . . . . ?
B1 Ni1 P1 C2 14.12(9) . . . . ?
C1 Ni1 P1 C2 -162.78(8) . . . . ?
P2 Ni1 P1 C2 36.74(8) . . . . ?
B1 Ni1 P1 C7 -97.06(8) . . . . ?
C1 Ni1 P1 C7 86.04(7) . . . . ?
P2 Ni1 P1 C7 -74.44(8) . . . . ?
B1 Ni1 P2 C22 126.14(9) . . . . ?
C1 Ni1 P2 C22 -56.82(8) . . . . ?
P1 Ni1 P2 C22 103.56(7) . . . . ?
B1 Ni1 P2 C18 -102.06(8) . . . . ?
C1 Ni1 P2 C18 74.98(8) . . . . ?
P1 Ni1 P2 C18 -124.64(7) . . . . ?
B1 Ni1 P2 C17 12.18(8) . . . . ?
C1 Ni1 P2 C17 -170.78(7) . . . . ?
P1 Ni1 P2 C17 -10.40(8) . . . . ?
C16 N2 B1 N1 3.05(19) . . . . ?
C17 N2 B1 N1 172.90(14) . . . . ?
C16 N2 B1 Ni1 -171.87(14) . . . . ?
C17 N2 B1 Ni1 -2.0(2) . . . . ?
C11 N1 B1 N2 -2.74(19) . . . . ?
C2 N1 B1 N2 -173.50(14) . . . . ?
C11 N1 B1 Ni1 172.16(14) . . . . ?
C2 N1 B1 Ni1 1.4(2) . . . . ?
C1 Ni1 B1 N2 -119.8(13) . . . . ?
P2 Ni1 B1 N2 -7.73(16) . . . . ?
P1 Ni1 B1 N2 162.88(18) . . . . ?
C1 Ni1 B1 N1 66.5(14) . . . . ?
P2 Ni1 B1 N1 178.54(18) . . . . ?
P1 Ni1 B1 N1 -10.85(16) . . . . ?
C11 N1 C2 P1 -157.94(15) . . . . ?
B1 N1 C2 P1 10.71(18) . . . . ?
C3 P1 C2 N1 -146.51(11) . . . . ?
C7 P1 C2 N1 98.18(12) . . . . ?
Ni1 P1 C2 N1 -17.00(12) . . . . ?
C2 P1 C3 C6 82.96(13) . . . . ?
C7 P1 C3 C6 -168.49(12) . . . . ?
Ni1 P1 C3 C6 -39.19(14) . . . . ?
C2 P1 C3 C5 -159.71(13) . . . . ?
C7 P1 C3 C5 -51.16(15) . . . . ?
Ni1 P1 C3 C5 78.14(13) . . . . ?
C2 P1 C3 C4 -35.57(15) . . . . ?
C7 P1 C3 C4 72.97(15) . . . . ?
Ni1 P1 C3 C4 -157.73(11) . . . . ?
C3 P1 C7 C9 -47.28(15) . . . . ?
C2 P1 C7 C9 61.02(14) . . . . ?
Ni1 P1 C7 C9 177.12(11) . . . . ?
C3 P1 C7 C10 75.77(14) . . . . ?
C2 P1 C7 C10 -175.93(13) . . . . ?
Ni1 P1 C7 C10 -59.83(13) . . . . ?
C3 P1 C7 C8 -168.74(12) . . . . ?
C2 P1 C7 C8 -60.44(13) . . . . ?
Ni1 P1 C7 C8 55.66(12) . . . . ?
B1 N1 C11 C12 -178.42(18) . . . . ?
C2 N1 C11 C12 -9.0(3) . . . . ?
B1 N1 C11 C16 1.46(19) . . . . ?
C2 N1 C11 C16 170.87(16) . . . . ?
N1 C11 C12 C13 -179.97(17) . . . . ?
C16 C11 C12 C13 0.2(3) . . . . ?
C11 C12 C13 C14 -0.4(3) . . . . ?
C12 C13 C14 C15 0.3(3) . . . . ?
C13 C14 C15 C16 0.1(3) . . . . ?
C14 C15 C16 N2 179.43(17) . . . . ?
C14 C15 C16 C11 -0.4(3) . . . . ?
C17 N2 C16 C15 9.5(3) . . . . ?
B1 N2 C16 C15 177.91(18) . . . . ?
C17 N2 C16 C11 -170.74(16) . . . . ?
B1 N2 C16 C11 -2.28(19) . . . . ?
C12 C11 C16 C15 0.2(3) . . . . ?
N1 C11 C16 C15 -179.66(15) . . . . ?
C12 C11 C16 N2 -179.60(15) . . . . ?
N1 C11 C16 N2 0.50(19) . . . . ?
C16 N2 C17 P2 179.38(15) . . . . ?
B1 N2 C17 P2 11.78(18) . . . . ?
C22 P2 C17 N2 -139.22(11) . . . . ?
C18 P2 C17 N2 105.40(11) . . . . ?
Ni1 P2 C17 N2 -15.98(12) . . . . ?
C22 P2 C18 C21 78.87(14) . . . . ?
C17 P2 C18 C21 -173.48(13) . . . . ?
Ni1 P2 C18 C21 -55.10(13) . . . . ?
C22 P2 C18 C20 -44.68(14) . . . . ?
C17 P2 C18 C20 62.96(14) . . . . ?
Ni1 P2 C18 C20 -178.65(10) . . . . ?
C22 P2 C18 C19 -165.44(11) . . . . ?
C17 P2 C18 C19 -57.79(13) . . . . ?
Ni1 P2 C18 C19 60.59(12) . . . . ?
C18 P2 C22 C24 -50.32(14) . . . . ?
C17 P2 C22 C24 -158.79(12) . . . . ?
Ni1 P2 C22 C24 82.56(12) . . . . ?
C18 P2 C22 C25 73.41(14) . . . . ?
C17 P2 C22 C25 -35.06(14) . . . . ?
Ni1 P2 C22 C25 -153.71(11) . . . . ?
C18 P2 C22 C23 -168.15(11) . . . . ?
C17 P2 C22 C23 83.38(12) . . . . ?
Ni1 P2 C22 C23 -35.26(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        30.68
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.089
_database_code_depnum_ccdc_archive 'CCDC 1011942'
