# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2010

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Yang, Jenny'

_publ_contact_author_name        'Yang, Jenny'
_publ_contact_author_email       jenny.yang@pnl.gov

_publ_section_title              
;
Hydrogen Oxidation Catalysis by a Nickel Diphosphine
Complex with Pendant t-Butyl Amines
;

# Attachment '- pnl086.cif'

data_pnl086
_database_code_depnum_ccdc_archive 'CCDC 789420'
#TrackingRef '- pnl086.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26.57 H53 B F4 N2.71 Ni0.50 O0.29 P2'
_chemical_formula_weight         593.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   20.9513(10)
_cell_length_b                   13.9953(6)
_cell_length_c                   22.0669(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.782(2)
_cell_angle_gamma                90.00
_cell_volume                     6334.1(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      33.18

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2550
_exptl_absorpt_coefficient_mu    0.470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9286
_exptl_absorpt_correction_T_max  0.9634
_exptl_absorpt_process_details   SADABS

_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       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40666
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         33.27
_reflns_number_total             12025
_reflns_number_gt                8509
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0634P)^2^+3.5411P] where P=(Fo^2^+2Fc^2^)/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         12025
_refine_ls_number_parameters     359
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1296
_refine_ls_wR_factor_gt          0.1150
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_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 1.0000 0.112219(19) 0.7500 0.01240(7) Uani 1 2 d S . .
B1 B 0.94009(10) 0.25598(15) 0.45170(10) 0.0237(4) Uani 1 1 d . . .
F1 F 0.94225(7) 0.16547(9) 0.47797(6) 0.0408(3) Uani 1 1 d . . .
F2 F 0.93036(6) 0.24684(9) 0.38799(5) 0.0347(3) Uani 1 1 d . . .
F3 F 0.99899(6) 0.30157(10) 0.47444(6) 0.0413(3) Uani 1 1 d . . .
F4 F 0.89008(7) 0.30732(12) 0.46834(8) 0.0567(4) Uani 1 1 d . . .
N1 N 0.92174(6) 0.07660(9) 0.86139(6) 0.0158(3) Uani 1 1 d . . .
N2 N 0.87027(6) 0.14715(9) 0.64221(7) 0.0167(3) Uani 1 1 d . . .
P1 P 0.995049(19) 0.21301(3) 0.671013(19) 0.01407(8) Uani 1 1 d . . .
P2 P 1.031657(18) 0.01098(3) 0.828236(19) 0.01294(8) Uani 1 1 d . . .
C1 C 1.09216(8) 0.34848(12) 0.71702(9) 0.0226(3) Uani 1 1 d . . .
H1A H 1.0968 0.3135 0.7567 0.027 Uiso 1 1 calc R . .
H1B H 1.1229 0.3202 0.6934 0.027 Uiso 1 1 calc R . .
C2 C 1.10875(10) 0.45417(14) 0.72985(10) 0.0319(4) Uani 1 1 d . . .
H2A H 1.0808 0.4806 0.7569 0.038 Uiso 1 1 calc R . .
H2B H 1.1548 0.4601 0.7518 0.038 Uiso 1 1 calc R . .
C3 C 1.09841(10) 0.51114(14) 0.66981(11) 0.0352(5) Uani 1 1 d . . .
H3A H 1.1061 0.5797 0.6796 0.042 Uiso 1 1 calc R . .
H3B H 1.1305 0.4902 0.6453 0.042 Uiso 1 1 calc R . .
C4 C 1.02994(10) 0.49824(13) 0.63147(11) 0.0344(5) Uani 1 1 d . . .
H4A H 1.0261 0.5331 0.5918 0.041 Uiso 1 1 calc R . .
H4B H 0.9980 0.5260 0.6540 0.041 Uiso 1 1 calc R . .
C5 C 1.01386(9) 0.39251(12) 0.61812(9) 0.0249(4) Uani 1 1 d . . .
H5A H 1.0434 0.3654 0.5928 0.030 Uiso 1 1 calc R . .
H5B H 0.9685 0.3859 0.5946 0.030 Uiso 1 1 calc R . .
C6 C 1.02213(8) 0.33831(11) 0.67992(8) 0.0185(3) Uani 1 1 d . . .
H6A H 0.9933 0.3709 0.7045 0.022 Uiso 1 1 calc R . .
C7 C 1.04514(8) 0.16600(11) 0.61715(8) 0.0175(3) Uani 1 1 d . . .
H7A H 1.0167 0.1554 0.5760 0.021 Uiso 1 1 calc R . .
H7B H 1.0781 0.2144 0.6122 0.021 Uiso 1 1 calc R . .
C8 C 0.86037(8) 0.06122(13) 0.88555(9) 0.0219(3) Uani 1 1 d . . .
C9 C 0.82905(9) -0.03303(14) 0.85992(11) 0.0308(4) Uani 1 1 d . . .
H9A H 0.8250 -0.0343 0.8149 0.046 Uiso 1 1 calc R . .
H9B H 0.7857 -0.0387 0.8699 0.046 Uiso 1 1 calc R . .
H9C H 0.8564 -0.0865 0.8785 0.046 Uiso 1 1 calc R . .
C10 C 0.87320(10) 0.05989(15) 0.95638(9) 0.0307(4) Uani 1 1 d . . .
H10A H 0.9030 0.0074 0.9719 0.046 Uiso 1 1 calc R . .
H10B H 0.8319 0.0508 0.9700 0.046 Uiso 1 1 calc R . .
H10C H 0.8929 0.1207 0.9725 0.046 Uiso 1 1 calc R . .
C11 C 0.81219(9) 0.14087(15) 0.86023(11) 0.0315(4) Uani 1 1 d . . .
H11A H 0.8094 0.1473 0.8155 0.047 Uiso 1 1 calc R . .
H11B H 0.8273 0.2013 0.8807 0.047 Uiso 1 1 calc R . .
H11C H 0.7691 0.1251 0.8682 0.047 Uiso 1 1 calc R . .
C12 C 0.96909(7) -0.00097(11) 0.87556(8) 0.0161(3) Uani 1 1 d . . .
H12A H 0.9466 -0.0632 0.8669 0.019 Uiso 1 1 calc R . .
H12B H 0.9900 0.0009 0.9200 0.019 Uiso 1 1 calc R . .
C13 C 1.10600(8) -0.12243(12) 0.77759(8) 0.0188(3) Uani 1 1 d . . .
H13A H 1.1474 -0.0925 0.7988 0.023 Uiso 1 1 calc R . .
H13B H 1.0904 -0.0882 0.7381 0.023 Uiso 1 1 calc R . .
C14 C 1.11801(9) -0.22776(13) 0.76441(9) 0.0249(4) Uani 1 1 d . . .
H14A H 1.0776 -0.2561 0.7399 0.030 Uiso 1 1 calc R . .
H14B H 1.1524 -0.2325 0.7397 0.030 Uiso 1 1 calc R . .
C15 C 1.13893(9) -0.28303(13) 0.82458(9) 0.0286(4) Uani 1 1 d . . .
H15A H 1.1820 -0.2596 0.8466 0.034 Uiso 1 1 calc R . .
H15B H 1.1434 -0.3515 0.8151 0.034 Uiso 1 1 calc R . .
C16 C 1.08965(10) -0.27200(12) 0.86645(9) 0.0273(4) Uani 1 1 d . . .
H16A H 1.1059 -0.3060 0.9059 0.033 Uiso 1 1 calc R . .
H16B H 1.0478 -0.3017 0.8462 0.033 Uiso 1 1 calc R . .
C17 C 1.07809(8) -0.16712(12) 0.87997(8) 0.0197(3) Uani 1 1 d . . .
H17A H 1.1189 -0.1382 0.9033 0.024 Uiso 1 1 calc R . .
H17B H 1.0445 -0.1620 0.9055 0.024 Uiso 1 1 calc R . .
C18 C 1.05529(7) -0.11386(10) 0.81829(7) 0.0149(3) Uani 1 1 d . . .
H18A H 1.0152 -0.1475 0.7959 0.018 Uiso 1 1 calc R . .
C19 C 1.10613(7) 0.05825(11) 0.87996(8) 0.0175(3) Uani 1 1 d . . .
H19A H 1.0967 0.0693 0.9216 0.021 Uiso 1 1 calc R . .
H19B H 1.1410 0.0095 0.8841 0.021 Uiso 1 1 calc R . .
C20 C 0.79778(8) 0.16032(12) 0.61792(9) 0.0244(4) Uani 1 1 d . . .
C21 C 0.76228(9) 0.08711(16) 0.65072(12) 0.0355(5) Uani 1 1 d . . .
H21A H 0.7778 0.0925 0.6956 0.053 Uiso 1 1 calc R . .
H21B H 0.7711 0.0226 0.6372 0.053 Uiso 1 1 calc R . .
H21C H 0.7153 0.0994 0.6403 0.053 Uiso 1 1 calc R . .
C22 C 0.77848(9) 0.14652(17) 0.54751(10) 0.0359(5) Uani 1 1 d . . .
H22A H 0.8054 0.1879 0.5271 0.054 Uiso 1 1 calc R . .
H22B H 0.7324 0.1632 0.5333 0.054 Uiso 1 1 calc R . .
H22C H 0.7853 0.0796 0.5372 0.054 Uiso 1 1 calc R . .
C23 C 0.77730(10) 0.25888(15) 0.63524(14) 0.0442(6) Uani 1 1 d . . .
H23A H 0.7931 0.2694 0.6797 0.066 Uiso 1 1 calc R . .
H23B H 0.7296 0.2636 0.6254 0.066 Uiso 1 1 calc R . .
H23C H 0.7959 0.3073 0.6118 0.066 Uiso 1 1 calc R . .
C24 C 0.91061(7) 0.22556(11) 0.62709(8) 0.0178(3) Uani 1 1 d . . .
H24A H 0.8924 0.2874 0.6374 0.021 Uiso 1 1 calc R . .
H24B H 0.9103 0.2250 0.5822 0.021 Uiso 1 1 calc R . .
N3 N 1.16333(17) -0.5122(2) 0.90254(17) 0.0535(9) Uani 0.725(3) 1 d P A 1
C25 C 1.11785(18) -0.4721(3) 0.99993(15) 0.0434(8) Uani 0.725(3) 1 d P A 1
H25A H 1.1513 -0.4393 1.0304 0.065 Uiso 0.725(3) 1 calc PR A 1
H25B H 1.1047 -0.5308 1.0182 0.065 Uiso 0.725(3) 1 calc PR A 1
H25C H 1.0799 -0.4302 0.9879 0.065 Uiso 0.725(3) 1 calc PR A 1
C26 C 1.14333(16) -0.4950(2) 0.94709(17) 0.0347(7) Uani 0.725(3) 1 d P A 1
C27 C 1.2841(5) -0.1935(7) 0.9751(5) 0.0505(12) Uani 0.275(3) 1 d PD A -2
H27A H 1.2929 -0.1420 1.0058 0.076 Uiso 0.275(3) 1 calc PR A -2
H27B H 1.2601 -0.1679 0.9357 0.076 Uiso 0.275(3) 1 calc PR A -2
H27C H 1.3255 -0.2208 0.9692 0.076 Uiso 0.275(3) 1 calc PR A -2
C28 C 1.2428(6) -0.2727(6) 0.9984(6) 0.0505(12) Uani 0.275(3) 1 d PD A -2
H28A H 1.2054 -0.2354 1.0069 0.061 Uiso 0.275(3) 1 calc PR A -2
H28B H 1.2695 -0.2872 1.0398 0.061 Uiso 0.275(3) 1 calc PR A -2
C29 C 1.1596(5) -0.4525(7) 0.9910(5) 0.0505(12) Uani 0.275(3) 1 d PD A -2
H29A H 1.1157 -0.4246 0.9884 0.061 Uiso 0.275(3) 1 calc PR A -2
H29B H 1.1744 -0.4820 1.0323 0.061 Uiso 0.275(3) 1 calc PR A -2
C30 C 1.1603(6) -0.5260(9) 0.9380(6) 0.0505(12) Uani 0.275(3) 1 d PD A -2
H30A H 1.1301 -0.5783 0.9413 0.076 Uiso 0.275(3) 1 calc PR A -2
H30B H 1.2044 -0.5515 0.9415 0.076 Uiso 0.275(3) 1 calc PR A -2
H30C H 1.1467 -0.4942 0.8979 0.076 Uiso 0.275(3) 1 calc PR A -2
O1 O 1.2084(3) -0.3776(4) 0.9778(3) 0.0505(12) Uani 0.275(3) 1 d PD A -2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.01292(13) 0.00803(12) 0.01673(13) 0.000 0.00413(10) 0.000
B1 0.0264(10) 0.0197(9) 0.0250(10) -0.0011(7) 0.0053(8) 0.0004(7)
F1 0.0660(9) 0.0232(6) 0.0298(6) 0.0023(5) 0.0018(6) -0.0084(6)
F2 0.0433(7) 0.0361(7) 0.0228(5) 0.0021(5) 0.0025(5) -0.0005(5)
F3 0.0417(7) 0.0452(8) 0.0365(7) -0.0072(6) 0.0070(6) -0.0202(6)
F4 0.0467(8) 0.0642(10) 0.0617(10) -0.0109(8) 0.0174(7) 0.0259(7)
N1 0.0124(6) 0.0131(6) 0.0228(7) 0.0022(5) 0.0057(5) 0.0009(4)
N2 0.0116(5) 0.0113(6) 0.0278(7) 0.0027(5) 0.0056(5) 0.0006(4)
P1 0.01373(17) 0.00985(17) 0.01952(19) 0.00123(14) 0.00550(14) -0.00041(13)
P2 0.01183(16) 0.00961(16) 0.01734(18) 0.00026(14) 0.00292(13) 0.00019(13)
C1 0.0187(7) 0.0196(8) 0.0307(9) -0.0032(7) 0.0081(7) -0.0053(6)
C2 0.0294(9) 0.0225(9) 0.0470(12) -0.0112(8) 0.0156(9) -0.0121(7)
C3 0.0362(11) 0.0162(8) 0.0589(14) -0.0040(9) 0.0228(10) -0.0108(7)
C4 0.0378(11) 0.0144(8) 0.0554(13) 0.0088(8) 0.0198(10) -0.0026(7)
C5 0.0261(8) 0.0151(8) 0.0351(10) 0.0071(7) 0.0097(7) -0.0005(6)
C6 0.0190(7) 0.0103(6) 0.0284(8) 0.0011(6) 0.0103(6) -0.0018(5)
C7 0.0182(7) 0.0140(7) 0.0223(8) 0.0000(6) 0.0088(6) -0.0011(5)
C8 0.0156(7) 0.0220(8) 0.0305(9) 0.0066(7) 0.0103(6) 0.0025(6)
C9 0.0177(8) 0.0270(9) 0.0503(12) 0.0029(9) 0.0130(8) -0.0050(7)
C10 0.0303(9) 0.0347(11) 0.0329(10) 0.0091(8) 0.0202(8) 0.0048(8)
C11 0.0176(8) 0.0300(10) 0.0489(12) 0.0120(9) 0.0117(8) 0.0060(7)
C12 0.0147(6) 0.0135(7) 0.0208(7) 0.0022(6) 0.0055(6) 0.0015(5)
C13 0.0169(7) 0.0170(7) 0.0222(8) -0.0005(6) 0.0034(6) 0.0044(6)
C14 0.0250(8) 0.0210(8) 0.0284(9) -0.0048(7) 0.0042(7) 0.0087(7)
C15 0.0292(9) 0.0175(8) 0.0365(10) -0.0007(7) 0.0003(8) 0.0102(7)
C16 0.0316(9) 0.0135(7) 0.0348(10) 0.0041(7) 0.0023(8) 0.0047(6)
C17 0.0218(8) 0.0146(7) 0.0217(8) 0.0030(6) 0.0019(6) 0.0030(6)
C18 0.0147(6) 0.0098(6) 0.0192(7) 0.0000(5) 0.0009(5) 0.0015(5)
C19 0.0137(7) 0.0137(7) 0.0238(8) -0.0001(6) 0.0009(6) -0.0003(5)
C20 0.0117(7) 0.0180(8) 0.0433(11) 0.0059(7) 0.0051(7) 0.0027(6)
C21 0.0161(8) 0.0347(11) 0.0574(14) 0.0090(10) 0.0118(8) -0.0033(7)
C22 0.0207(9) 0.0393(12) 0.0419(12) 0.0092(9) -0.0069(8) 0.0041(8)
C23 0.0181(9) 0.0273(10) 0.0869(19) -0.0076(11) 0.0101(10) 0.0075(7)
C24 0.0157(7) 0.0136(7) 0.0242(8) 0.0038(6) 0.0040(6) 0.0008(5)
N3 0.066(2) 0.0455(18) 0.057(2) 0.0119(15) 0.0312(17) 0.0161(15)
C25 0.052(2) 0.0445(19) 0.0345(16) 0.0044(14) 0.0108(15) 0.0194(15)
C26 0.0371(16) 0.0222(14) 0.0449(18) 0.0023(13) 0.0087(13) 0.0048(11)
C27 0.054(3) 0.045(2) 0.054(2) -0.0160(19) 0.0144(19) 0.0065(18)
C28 0.054(3) 0.045(2) 0.054(2) -0.0160(19) 0.0144(19) 0.0065(18)
C29 0.054(3) 0.045(2) 0.054(2) -0.0160(19) 0.0144(19) 0.0065(18)
C30 0.054(3) 0.045(2) 0.054(2) -0.0160(19) 0.0144(19) 0.0065(18)
O1 0.054(3) 0.045(2) 0.054(2) -0.0160(19) 0.0144(19) 0.0065(18)

_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 P2 2.2272(4) . ?
Ni1 P2 2.2272(4) 2_756 ?
Ni1 P1 2.2281(4) . ?
Ni1 P1 2.2282(4) 2_756 ?
B1 F4 1.381(2) . ?
B1 F2 1.385(2) . ?
B1 F1 1.390(2) . ?
B1 F3 1.389(2) . ?
N1 C12 1.4608(19) . ?
N1 C7 1.462(2) 2_756 ?
N1 C8 1.505(2) . ?
N2 C19 1.460(2) 2_756 ?
N2 C24 1.465(2) . ?
N2 C20 1.515(2) . ?
P1 C6 1.8413(16) . ?
P1 C24 1.8439(16) . ?
P1 C7 1.8591(16) . ?
P2 C18 1.8413(15) . ?
P2 C12 1.8428(16) . ?
P2 C19 1.8568(16) . ?
C1 C2 1.533(3) . ?
C1 C6 1.534(2) . ?
C2 C3 1.523(3) . ?
C3 C4 1.520(3) . ?
C4 C5 1.533(3) . ?
C5 C6 1.539(2) . ?
C7 N1 1.462(2) 2_756 ?
C8 C10 1.531(3) . ?
C8 C11 1.531(2) . ?
C8 C9 1.529(3) . ?
C13 C18 1.529(2) . ?
C13 C14 1.533(2) . ?
C14 C15 1.522(3) . ?
C15 C16 1.527(3) . ?
C16 C17 1.527(2) . ?
C17 C18 1.540(2) . ?
C19 N2 1.460(2) 2_756 ?
C20 C23 1.517(3) . ?
C20 C21 1.532(3) . ?
C20 C22 1.536(3) . ?
N3 C26 1.170(5) . ?
C25 C26 1.415(5) . ?
C27 C28 1.557(14) . ?
C28 O1 1.657(9) . ?
C29 O1 1.534(11) . ?
C29 C30 1.560(13) . ?

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
P2 Ni1 P2 100.99(2) . 2_756 ?
P2 Ni1 P1 165.477(14) . . ?
P2 Ni1 P1 80.643(15) 2_756 . ?
P2 Ni1 P1 80.642(15) . 2_756 ?
P2 Ni1 P1 165.475(14) 2_756 2_756 ?
P1 Ni1 P1 101.45(2) . 2_756 ?
F4 B1 F2 110.83(17) . . ?
F4 B1 F1 108.99(17) . . ?
F2 B1 F1 108.95(16) . . ?
F4 B1 F3 109.36(17) . . ?
F2 B1 F3 110.18(16) . . ?
F1 B1 F3 108.49(16) . . ?
C12 N1 C7 108.06(12) . 2_756 ?
C12 N1 C8 114.21(12) . . ?
C7 N1 C8 113.03(13) 2_756 . ?
C19 N2 C24 108.15(12) 2_756 . ?
C19 N2 C20 111.64(13) 2_756 . ?
C24 N2 C20 114.31(12) . . ?
C6 P1 C24 101.95(7) . . ?
C6 P1 C7 101.74(7) . . ?
C24 P1 C7 107.69(8) . . ?
C6 P1 Ni1 123.73(6) . . ?
C24 P1 Ni1 110.97(5) . . ?
C7 P1 Ni1 109.51(5) . . ?
C18 P2 C12 102.77(7) . . ?
C18 P2 C19 101.46(7) . . ?
C12 P2 C19 106.84(8) . . ?
C18 P2 Ni1 123.78(5) . . ?
C12 P2 Ni1 111.30(5) . . ?
C19 P2 Ni1 109.25(5) . . ?
C2 C1 C6 110.14(15) . . ?
C3 C2 C1 110.96(16) . . ?
C4 C3 C2 111.86(16) . . ?
C3 C4 C5 111.53(16) . . ?
C4 C5 C6 108.97(16) . . ?
C1 C6 C5 110.45(14) . . ?
C1 C6 P1 112.68(11) . . ?
C5 C6 P1 113.47(12) . . ?
N1 C7 P1 112.85(11) 2_756 . ?
N1 C8 C10 112.26(14) . . ?
N1 C8 C11 108.30(14) . . ?
C10 C8 C11 110.29(16) . . ?
N1 C8 C9 108.99(14) . . ?
C10 C8 C9 109.86(16) . . ?
C11 C8 C9 106.98(16) . . ?
N1 C12 P2 109.99(11) . . ?
C18 C13 C14 110.33(14) . . ?
C15 C14 C13 110.63(15) . . ?
C14 C15 C16 111.51(15) . . ?
C15 C16 C17 111.67(15) . . ?
C16 C17 C18 109.00(14) . . ?
C13 C18 C17 110.72(13) . . ?
C13 C18 P2 112.36(11) . . ?
C17 C18 P2 113.35(11) . . ?
N2 C19 P2 113.41(11) 2_756 . ?
N2 C20 C23 109.65(15) . . ?
N2 C20 C21 107.45(14) . . ?
C23 C20 C21 107.44(17) . . ?
N2 C20 C22 112.36(15) . . ?
C23 C20 C22 109.86(18) . . ?
C21 C20 C22 109.94(17) . . ?
N2 C24 P1 110.20(11) . . ?
N3 C26 C25 178.2(4) . . ?
C27 C28 O1 141.2(9) . . ?
O1 C29 C30 101.5(8) . . ?
C29 O1 C28 145.3(7) . . ?

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.533
_refine_diff_density_rms         0.080