# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2011


data_global2
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
#TrackingRef 'PCPNiaq_ccdc_deposit.cif'

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2009-08-26
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record             ?

#==============================================================================
#
# SUBMISSION DETAILS

_publ_contact_author_name        'Rossin, A.'
# Name of author for correspondence

_publ_contact_author_address     
;ICCOM-CNR, Sesto Fiorentino (Firenze), Italy
;
# Address of author for correspondence

_publ_contact_author_email       a.rossin@iccom.cnr.it
_publ_contact_author_fax         39(055)5225203
_publ_contact_author_phone       39(055)5225248

_publ_contact_letter             
;
Submission dated :2009-08-26

Please consider this CIF for submission to the Cambridge Crystallographic
Data Centre. I certify that all authors have seen and approved of this
submission, that all have made significant scientific contributions to the
work reported, and that all share responsibility and accountability for
the results.

This CIF is submitted as a personal communication

This CIF is submitted as part of a journal submission
<Insert Journal details here>
;

#==============================================================================
#
# TITLE AND AUTHOR LIST

_publ_section_title              
; ?
;
_publ_section_title_footnote     
; ?
;

# The loop structure below should contain the names and addresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
_publ_author_footnote
_publ_author_address
#<--'Last name, first name'
; ?
;
;ICCOM-CNR, Sesto Fiorentino (Firenze), Italy.
;
loop_
_publ_author_name
M.Peruzzini
A.Rossin
Z.Fabrizio

#------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------#

data_PCPNiF
_database_code_depnum_ccdc_archive 'CCDC 786190'
#TrackingRef 'NiF_ccdc_deposit.cif'

_audit_creation_date             2009-11-09T17:28:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C24 H43 F1 Ni1 P2'
_chemical_formula_sum            'C24 H43 F Ni P2'
_chemical_formula_weight         471.23
_chemical_compound_source        'synthesis as described'
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x+1/2, z+1/4'
'y, -x+1/2, z+1/4'
'-x, y, z+1/2'
'x, -y, z+1/2'
'y+1/2, x, z+1/4'
'-y+1/2, -x, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1, z+3/4'
'y+1/2, -x+1, z+3/4'
'-x+1/2, y+1/2, z+1'
'x+1/2, -y+1/2, z+1'
'y+1, x+1/2, z+3/4'
'-y+1, -x+1/2, z+3/4'

_cell_length_a                   16.044(7)
_cell_length_b                   16.044(8)
_cell_length_c                   19.529(10)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.000
_cell_angle_gamma                90.000
_cell_volume                     5027(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5171
_cell_measurement_theta_min      4.1436
_cell_measurement_theta_max      28.941
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 41 c d'
_symmetry_space_group_name_Hall  'I 4bw -2c'
_symmetry_Int_Tables_number      110
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.70486
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 16.4547
_diffrn_orient_matrix_ub_11      -0.0420666745
_diffrn_orient_matrix_ub_12      0.01318719
_diffrn_orient_matrix_ub_13      0.0028811432
_diffrn_orient_matrix_ub_21      -0.0136644379
_diffrn_orient_matrix_ub_22      -0.0411291548
_diffrn_orient_matrix_ub_23      -0.0071386412
_diffrn_orient_matrix_ub_31      0.0006443169
_diffrn_orient_matrix_ub_32      -0.0093231747
_diffrn_orient_matrix_ub_33      0.0355071122
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0476
_diffrn_reflns_number            15468
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         4.23
_diffrn_reflns_theta_max         29
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.936
_reflns_number_total             3014
_reflns_number_gt                1968
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^)+(0.0376P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3014
_refine_ls_number_parameters     135
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0304
_refine_ls_wR_factor_ref         0.0702
_refine_ls_wR_factor_gt          0.0648
_refine_ls_goodness_of_fit_ref   0.86
_refine_ls_restrained_S_all      0.86
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(15)
_refine_diff_density_max         0.314
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.042

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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'
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'

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
C1 C 0.5 0 0.1639(2) 0.0288(10) Uani 1 2 d S . .
C2 C 0.48626(13) 0.07364(15) 0.20156(13) 0.0319(6) Uani 1 1 d . . .
C3 C 0.48778(14) 0.07316(17) 0.27239(12) 0.0383(6) Uani 1 1 d . . .
H3 H 0.4803 0.1241 0.2965 0.046 Uiso 1 1 calc R . .
C4 C 0.5 0 0.3091(3) 0.0415(8) Uani 1 2 d S . .
H4 H 0.5 0 0.3578 0.05 Uiso 1 2 calc SR . .
C5 C 0.46633(17) 0.15258(16) 0.16316(13) 0.0406(6) Uani 1 1 d . . .
H5A H 0.4984 0.1999 0.1822 0.049 Uiso 1 1 calc R . .
H5B H 0.4062 0.1656 0.1669 0.049 Uiso 1 1 calc R . .
C6 C 0.59887(14) 0.18559(14) 0.06099(16) 0.0399(6) Uani 1 1 d . . .
C7 C 0.63552(17) 0.15655(16) -0.00818(16) 0.0488(8) Uani 1 1 d . . .
H7A H 0.6023 0.1797 -0.0458 0.073 Uiso 1 1 calc R . .
H7B H 0.6343 0.0955 -0.0105 0.073 Uiso 1 1 calc R . .
H7C H 0.6932 0.176 -0.0122 0.073 Uiso 1 1 calc R . .
C8 C 0.65480(15) 0.1507(2) 0.11829(18) 0.0542(8) Uani 1 1 d . . .
H8A H 0.7121 0.17 0.1115 0.081 Uiso 1 1 calc R . .
H8B H 0.6535 0.0896 0.1171 0.081 Uiso 1 1 calc R . .
H8C H 0.6344 0.1702 0.1628 0.081 Uiso 1 1 calc R . .
C9 C 0.59680(15) 0.28032(14) 0.06420(17) 0.0520(7) Uani 1 1 d . . .
H9A H 0.5693 0.298 0.1066 0.078 Uiso 1 1 calc R . .
H9B H 0.5659 0.302 0.0247 0.078 Uiso 1 1 calc R . .
H9C H 0.6539 0.302 0.0633 0.078 Uiso 1 1 calc R . .
C10 C 0.41110(16) 0.18581(15) 0.02217(14) 0.0395(6) Uani 1 1 d . . .
C11 C 0.33663(16) 0.12520(19) 0.02602(16) 0.0509(8) Uani 1 1 d . . .
H11A H 0.324 0.1129 0.0741 0.076 Uiso 1 1 calc R . .
H11B H 0.3507 0.0734 0.0021 0.076 Uiso 1 1 calc R . .
H11C H 0.2879 0.1508 0.0043 0.076 Uiso 1 1 calc R . .
C12 C 0.43658(16) 0.19490(16) -0.05307(14) 0.0475(7) Uani 1 1 d . . .
H12A H 0.456 0.141 -0.0705 0.071 Uiso 1 1 calc R . .
H12B H 0.4815 0.236 -0.0569 0.071 Uiso 1 1 calc R . .
H12C H 0.3885 0.2135 -0.08 0.071 Uiso 1 1 calc R . .
C13 C 0.38460(17) 0.27098(17) 0.05018(16) 0.0571(8) Uani 1 1 d . . .
H13A H 0.3382 0.2927 0.0228 0.086 Uiso 1 1 calc R . .
H13B H 0.4317 0.3097 0.0477 0.086 Uiso 1 1 calc R . .
H13C H 0.3669 0.265 0.0979 0.086 Uiso 1 1 calc R . .
F1 F 0.5 0 -0.02993(13) 0.0518(9) Uani 1 2 d S . .
P2 P 0.49506(4) 0.13485(3) 0.07335(3) 0.02936(13) Uani 1 1 d . . .
Ni1 Ni 0.5 0 0.06569(3) 0.02876(10) Uani 1 2 d S . .

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
C1 0.0228(18) 0.047(3) 0.0170(17) 0 0 -0.0029(17)
C2 0.0254(14) 0.0414(15) 0.0288(12) -0.0037(10) 0.0029(10) -0.0035(10)
C3 0.0353(16) 0.0497(17) 0.0297(12) -0.0093(11) 0.0019(11) -0.0044(11)
C4 0.0411(17) 0.061(2) 0.0219(17) 0 0 -0.012(2)
C5 0.0425(15) 0.0446(15) 0.0347(14) -0.0085(12) 0.0049(12) -0.0002(12)
C6 0.0326(12) 0.0446(14) 0.0425(15) 0.0014(14) -0.0043(14) -0.0076(10)
C7 0.0371(17) 0.0541(17) 0.0551(19) 0.0040(15) 0.0093(14) -0.0021(14)
C8 0.0386(17) 0.072(2) 0.0521(18) 0.0067(15) -0.0074(16) -0.0109(15)
C9 0.0511(15) 0.0485(15) 0.0563(19) -0.0015(16) -0.0045(18) -0.0179(12)
C10 0.0364(15) 0.0381(15) 0.0438(15) 0.0021(12) -0.0064(12) 0.0046(11)
C11 0.0313(15) 0.0630(19) 0.0586(19) 0.0085(16) -0.0117(14) -0.0024(14)
C12 0.0471(16) 0.0550(17) 0.0405(15) 0.0120(14) -0.0065(13) 0.0021(14)
C13 0.0552(18) 0.0501(17) 0.066(2) 0.0010(15) -0.0024(15) 0.0183(14)
F1 0.104(2) 0.0314(15) 0.0202(13) 0 0 0.0072(11)
P2 0.0306(3) 0.0307(3) 0.0268(3) -0.0006(3) -0.0007(4) -0.0002(3)
Ni1 0.03592(19) 0.03002(18) 0.02035(16) 0 0 0.0002(2)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
C1 C2 1.409(3) . ?
C1 C2 1.409(3) 2_655 ?
C1 Ni1 1.917(4) . ?
C2 C3 1.383(3) . ?
C2 C5 1.506(3) . ?
C3 C4 1.390(4) . ?
C3 H3 0.95 . ?
C4 C3 1.390(4) 2_655 ?
C4 H4 0.95 . ?
C5 P2 1.836(3) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 C9 1.522(3) . ?
C6 C8 1.540(4) . ?
C6 C7 1.545(4) . ?
C6 P2 1.870(2) . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C13 1.532(4) . ?
C10 C12 1.532(3) . ?
C10 C11 1.542(4) . ?
C10 P2 1.866(3) . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 H13A 0.98 . ?
C13 H13B 0.98 . ?
C13 H13C 0.98 . ?
F1 Ni1 1.867(3) . ?
P2 Ni1 2.1702(8) . ?
Ni1 P2 2.1702(8) 2_655 ?

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
C2 C1 C2 117.0(4) . 2_655 ?
C2 C1 Ni1 121.49(19) . . ?
C2 C1 Ni1 121.49(19) 2_655 . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 C5 120.4(2) . . ?
C1 C2 C5 118.6(3) . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C3 117.8(4) . 2_655 ?
C3 C4 H4 121.1 . . ?
C3 C4 H4 121.1 2_655 . ?
C2 C5 P2 106.98(17) . . ?
C2 C5 H5A 110.3 . . ?
P2 C5 H5A 110.3 . . ?
C2 C5 H5B 110.3 . . ?
P2 C5 H5B 110.3 . . ?
H5A C5 H5B 108.6 . . ?
C9 C6 C8 110.3(2) . . ?
C9 C6 C7 110.2(2) . . ?
C8 C6 C7 107.7(2) . . ?
C9 C6 P2 114.21(16) . . ?
C8 C6 P2 105.48(18) . . ?
C7 C6 P2 108.70(18) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C13 C10 C12 109.4(2) . . ?
C13 C10 C11 109.3(2) . . ?
C12 C10 C11 108.3(2) . . ?
C13 C10 P2 113.57(18) . . ?
C12 C10 P2 111.27(18) . . ?
C11 C10 P2 104.88(17) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 P2 C10 105.23(13) . . ?
C5 P2 C6 106.24(13) . . ?
C10 P2 C6 112.53(13) . . ?
C5 P2 Ni1 103.27(8) . . ?
C10 P2 Ni1 115.23(8) . . ?
C6 P2 Ni1 113.12(8) . . ?
F1 Ni1 C1 180 . . ?
F1 Ni1 P2 93.95(2) . 2_655 ?
C1 Ni1 P2 86.05(2) . 2_655 ?
F1 Ni1 P2 93.95(2) . . ?
C1 Ni1 P2 86.05(2) . . ?
P2 Ni1 P2 172.09(5) 2_655 . ?

#------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------#

data_PCPNiaq
_database_code_depnum_ccdc_archive 'CCDC 786191'
#TrackingRef 'PCPNiaq_ccdc_deposit.cif'

_audit_creation_date             2009-08-26T12:27:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C24 H45 B1 F4 Ni1 O1 P2'
_chemical_formula_sum            'C24 H45 B F4 Ni O P2'
_chemical_formula_weight         557.06
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

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

_cell_length_a                   17.280(8)
_cell_length_b                   15.826(7)
_cell_length_c                   20.966(9)
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_volume                     5734(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2774
_cell_measurement_theta_min      4.1463
_cell_measurement_theta_max      22.9481
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            'golden yellow'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_Int_Tables_number      61
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2368
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.89239
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_detector_area_resol_mean 16.4547
_diffrn_orient_matrix_ub_11      -0.0009695637
_diffrn_orient_matrix_ub_12      0.0399121133
_diffrn_orient_matrix_ub_13      0.0078456036
_diffrn_orient_matrix_ub_21      -0.0059171994
_diffrn_orient_matrix_ub_22      0.0093163081
_diffrn_orient_matrix_ub_23      -0.0326362582
_diffrn_orient_matrix_ub_31      -0.0443800515
_diffrn_orient_matrix_ub_32      -0.002084203
_diffrn_orient_matrix_ub_33      0.0041840803
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.1168
_diffrn_reflns_number            10876
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         4.15
_diffrn_reflns_theta_max         22.99
_diffrn_reflns_theta_full        20
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.741
_reflns_number_total             2958
_reflns_number_gt                1691
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.41 (release 06-05-2009 CrysAlis171 .NET)
(compiled May 6 2009,17:20:42)
;
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^)+(0.0141P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2958
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0806
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0525
_refine_ls_wR_factor_gt          0.0465
_refine_ls_goodness_of_fit_ref   0.755
_refine_ls_restrained_S_all      0.755
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.261
_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.049

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------------#

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 0 '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'
O O 0.0106 0.006 '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'
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'

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
C1 C 0.3607(3) 0.2768(2) 0.1970(2) 0.0268(11) Uani 1 1 d . . .
C2 C 0.3957(3) 0.2959(3) 0.2560(2) 0.0281(11) Uani 1 1 d . . .
C3 C 0.3623(3) 0.3521(3) 0.2992(2) 0.0398(13) Uani 1 1 d . . .
H3 H 0.3866 0.3625 0.3392 0.048 Uiso 1 1 calc R . .
C4 C 0.2947(3) 0.3924(3) 0.2841(2) 0.0384(13) Uani 1 1 d . . .
H4 H 0.2719 0.4305 0.3136 0.046 Uiso 1 1 calc R . .
C5 C 0.2597(2) 0.3779(2) 0.2264(2) 0.0360(12) Uani 1 1 d . . .
H5 H 0.2133 0.4069 0.2159 0.043 Uiso 1 1 calc R . .
C6 C 0.2920(3) 0.3204(3) 0.1830(2) 0.0288(11) Uani 1 1 d . . .
C7 C 0.2509(2) 0.3022(2) 0.12133(17) 0.0309(11) Uani 1 1 d . . .
H7A H 0.2354 0.3556 0.1003 0.037 Uiso 1 1 calc R . .
H7B H 0.2039 0.2681 0.1294 0.037 Uiso 1 1 calc R . .
C8 C 0.4723(2) 0.2558(2) 0.27206(17) 0.0364(12) Uani 1 1 d . . .
H8A H 0.4723 0.2362 0.3169 0.044 Uiso 1 1 calc R . .
H8B H 0.5147 0.2972 0.2665 0.044 Uiso 1 1 calc R . .
C9 C 0.2569(2) 0.1625(3) 0.03072(19) 0.0326(12) Uani 1 1 d . . .
C10 C 0.2436(2) 0.0942(2) 0.08165(19) 0.0419(12) Uani 1 1 d . . .
H10A H 0.2174 0.1192 0.1186 0.063 Uiso 1 1 calc R . .
H10B H 0.2935 0.0707 0.095 0.063 Uiso 1 1 calc R . .
H10C H 0.2113 0.0491 0.0638 0.063 Uiso 1 1 calc R . .
C11 C 0.2972(2) 0.1220(2) -0.02723(19) 0.0471(14) Uani 1 1 d . . .
H11A H 0.305 0.1648 -0.0604 0.071 Uiso 1 1 calc R . .
H11B H 0.2648 0.0763 -0.0441 0.071 Uiso 1 1 calc R . .
H11C H 0.3474 0.0991 -0.0141 0.071 Uiso 1 1 calc R . .
C12 C 0.1776(2) 0.1962(3) 0.00963(18) 0.0497(13) Uani 1 1 d . . .
H12A H 0.1848 0.2393 -0.0234 0.075 Uiso 1 1 calc R . .
H12B H 0.151 0.2211 0.0463 0.075 Uiso 1 1 calc R . .
H12C H 0.1466 0.1496 -0.0075 0.075 Uiso 1 1 calc R . .
C13 C 0.3583(3) 0.3246(3) 0.01465(19) 0.0344(12) Uani 1 1 d . . .
C14 C 0.4256(2) 0.2870(2) -0.02358(18) 0.0444(13) Uani 1 1 d . . .
H14A H 0.4644 0.2641 0.0058 0.067 Uiso 1 1 calc R . .
H14B H 0.4492 0.3311 -0.0499 0.067 Uiso 1 1 calc R . .
H14C H 0.4063 0.2416 -0.0511 0.067 Uiso 1 1 calc R . .
C15 C 0.2978(2) 0.3622(3) -0.03030(19) 0.0515(14) Uani 1 1 d . . .
H15A H 0.2556 0.3868 -0.0052 0.077 Uiso 1 1 calc R . .
H15B H 0.2772 0.3176 -0.0579 0.077 Uiso 1 1 calc R . .
H15C H 0.3219 0.4062 -0.0565 0.077 Uiso 1 1 calc R . .
C16 C 0.3923(2) 0.3948(2) 0.05694(19) 0.0450(13) Uani 1 1 d . . .
H16A H 0.3508 0.4208 0.082 0.067 Uiso 1 1 calc R . .
H16B H 0.4167 0.4378 0.03 0.067 Uiso 1 1 calc R . .
H16C H 0.4311 0.3706 0.0858 0.067 Uiso 1 1 calc R . .
C17 C 0.4577(3) 0.0716(2) 0.26564(19) 0.0323(12) Uani 1 1 d . . .
C18 C 0.4490(2) -0.0051(2) 0.22082(19) 0.0377(12) Uani 1 1 d . . .
H18A H 0.4137 0.0093 0.1859 0.057 Uiso 1 1 calc R . .
H18B H 0.4281 -0.0531 0.2448 0.057 Uiso 1 1 calc R . .
H18C H 0.4998 -0.0202 0.2033 0.057 Uiso 1 1 calc R . .
C19 C 0.5137(2) 0.0488(2) 0.31962(18) 0.0495(14) Uani 1 1 d . . .
H19A H 0.5651 0.0375 0.3018 0.074 Uiso 1 1 calc R . .
H19B H 0.4949 -0.0016 0.3418 0.074 Uiso 1 1 calc R . .
H19C H 0.517 0.096 0.3498 0.074 Uiso 1 1 calc R . .
C20 C 0.3769(2) 0.0890(2) 0.29379(19) 0.0459(13) Uani 1 1 d . . .
H20A H 0.341 0.1037 0.2593 0.069 Uiso 1 1 calc R . .
H20B H 0.3801 0.136 0.3241 0.069 Uiso 1 1 calc R . .
H20C H 0.3582 0.0384 0.3158 0.069 Uiso 1 1 calc R . .
C21 C 0.5902(2) 0.1697(2) 0.19787(18) 0.0315(11) Uani 1 1 d . . .
C22 C 0.6429(2) 0.1848(2) 0.25581(18) 0.0456(12) Uani 1 1 d . . .
H22A H 0.6381 0.1374 0.2856 0.068 Uiso 1 1 calc R . .
H22B H 0.6275 0.2372 0.2772 0.068 Uiso 1 1 calc R . .
H22C H 0.6968 0.1896 0.2415 0.068 Uiso 1 1 calc R . .
C23 C 0.5994(2) 0.2448(2) 0.15185(17) 0.0427(12) Uani 1 1 d . . .
H23A H 0.5829 0.2969 0.1732 0.064 Uiso 1 1 calc R . .
H23B H 0.5673 0.2355 0.1139 0.064 Uiso 1 1 calc R . .
H23C H 0.6537 0.2499 0.1391 0.064 Uiso 1 1 calc R . .
C24 C 0.6170(2) 0.0891(2) 0.16342(18) 0.0406(13) Uani 1 1 d . . .
H24A H 0.6113 0.0405 0.192 0.061 Uiso 1 1 calc R . .
H24B H 0.6714 0.0951 0.1511 0.061 Uiso 1 1 calc R . .
H24C H 0.5853 0.0804 0.1252 0.061 Uiso 1 1 calc R . .
B1 B 0.4441(3) -0.1084(4) 0.0623(3) 0.0353(14) Uani 1 1 d . . .
O1 O 0.44695(19) 0.11181(17) 0.08088(15) 0.0359(10) Uani 1 1 d . . .
H1A H 0.478(2) 0.128(3) 0.0559(18) 0.043 Uiso 1 1 d . . .
H1B H 0.436(2) 0.068(2) 0.078(2) 0.043 Uiso 1 1 d . . .
F1 F 0.43582(12) -0.14069(13) 0.00012(10) 0.0394(6) Uani 1 1 d . . .
F2 F 0.43792(12) -0.17315(14) 0.10597(10) 0.0454(7) Uani 1 1 d . . .
F3 F 0.51543(14) -0.06905(14) 0.06712(10) 0.0476(7) Uani 1 1 d . . .
F4 F 0.38585(13) -0.04903(13) 0.07275(10) 0.0433(7) Uani 1 1 d . . .
P1 P 0.31819(6) 0.24391(7) 0.07090(5) 0.0318(3) Uani 1 1 d . . .
P2 P 0.48545(6) 0.16685(6) 0.21827(5) 0.0317(3) Uani 1 1 d . . .
Ni1 Ni 0.40468(3) 0.19666(3) 0.13971(2) 0.02896(18) Uani 1 1 d . . .

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
C1 0.024(3) 0.030(3) 0.027(3) -0.001(2) -0.007(3) -0.003(2)
C2 0.024(3) 0.024(3) 0.036(3) -0.002(3) 0.008(3) 0.001(3)
C3 0.050(4) 0.035(3) 0.034(3) -0.003(3) -0.003(3) -0.007(3)
C4 0.045(4) 0.037(3) 0.034(3) -0.018(3) 0.004(3) 0.001(3)
C5 0.029(3) 0.036(3) 0.043(3) -0.001(3) 0.011(3) 0.006(3)
C6 0.024(3) 0.034(3) 0.028(3) -0.001(3) -0.002(3) -0.005(3)
C7 0.020(3) 0.033(3) 0.039(3) 0.002(2) 0.004(2) 0.006(2)
C8 0.046(3) 0.038(3) 0.026(3) -0.003(2) 0.000(3) -0.008(3)
C9 0.030(3) 0.038(3) 0.030(3) -0.005(3) -0.003(3) 0.005(3)
C10 0.030(3) 0.041(3) 0.054(3) -0.006(3) -0.002(3) -0.003(2)
C11 0.045(3) 0.057(3) 0.040(3) -0.011(2) -0.005(3) 0.001(3)
C12 0.032(3) 0.067(3) 0.050(3) -0.013(3) -0.009(3) 0.010(3)
C13 0.032(3) 0.037(3) 0.034(3) 0.007(3) 0.002(3) 0.012(3)
C14 0.046(3) 0.040(3) 0.047(3) 0.008(2) 0.010(3) 0.004(3)
C15 0.057(4) 0.056(3) 0.042(3) 0.012(3) 0.003(3) 0.015(3)
C16 0.048(3) 0.038(3) 0.049(3) 0.017(3) 0.008(3) -0.003(3)
C17 0.039(4) 0.032(3) 0.026(3) 0.000(2) -0.001(3) -0.001(3)
C18 0.039(3) 0.031(3) 0.043(3) 0.007(2) 0.010(3) -0.004(2)
C19 0.060(4) 0.048(3) 0.040(3) 0.016(2) -0.011(3) -0.003(3)
C20 0.050(4) 0.047(3) 0.040(3) 0.006(2) 0.011(3) 0.002(3)
C21 0.028(3) 0.036(3) 0.031(3) 0.004(2) -0.006(3) -0.002(3)
C22 0.030(3) 0.058(3) 0.050(3) -0.006(3) -0.017(3) -0.001(3)
C23 0.035(3) 0.049(3) 0.044(3) -0.001(3) -0.001(3) -0.005(3)
C24 0.026(3) 0.046(3) 0.050(3) -0.002(2) -0.003(2) 0.001(2)
B1 0.028(4) 0.044(4) 0.034(4) -0.001(4) 0.002(4) 0.002(4)
O1 0.039(3) 0.030(2) 0.038(2) -0.003(2) 0.0020(17) -0.0026(19)
F1 0.0398(17) 0.0456(15) 0.0329(15) -0.0071(13) 0.0021(14) -0.0049(13)
F2 0.0485(17) 0.0472(16) 0.0405(15) 0.0121(13) -0.0068(13) 0.0012(13)
F3 0.0306(16) 0.0595(17) 0.0527(17) -0.0129(13) 0.0032(15) -0.0117(14)
F4 0.0357(17) 0.0403(15) 0.0539(17) -0.0093(13) 0.0032(14) 0.0091(14)
P1 0.0317(8) 0.0342(7) 0.0294(7) -0.0016(6) 0.0015(7) 0.0025(6)
P2 0.0335(9) 0.0323(7) 0.0293(7) -0.0002(6) -0.0014(7) -0.0002(6)
Ni1 0.0304(3) 0.0297(3) 0.0268(3) -0.0015(3) -0.0001(3) 0.0011(3)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_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
C1 C6 1.403(5) . ?
C1 C2 1.409(5) . ?
C1 Ni1 1.905(4) . ?
C2 C3 1.395(5) . ?
C2 C8 1.506(5) . ?
C3 C4 1.368(5) . ?
C3 H3 0.95 . ?
C4 C5 1.371(5) . ?
C4 H4 0.95 . ?
C5 C6 1.404(5) . ?
C5 H5 0.95 . ?
C6 C7 1.502(4) . ?
C7 P1 1.822(3) . ?
C7 H7A 0.99 . ?
C7 H7B 0.99 . ?
C8 P2 1.818(4) . ?
C8 H8A 0.99 . ?
C8 H8B 0.99 . ?
C9 C12 1.535(5) . ?
C9 C10 1.537(5) . ?
C9 C11 1.540(5) . ?
C9 P1 1.868(4) . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C15 1.528(5) . ?
C13 C14 1.532(5) . ?
C13 C16 1.539(5) . ?
C13 P1 1.871(4) . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C19 1.532(5) . ?
C17 C20 1.541(5) . ?
C17 C18 1.543(5) . ?
C17 P2 1.867(4) . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 C24 1.536(5) . ?
C21 C22 1.538(4) . ?
C21 C23 1.540(4) . ?
C21 P2 1.860(4) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
B1 F2 1.378(5) . ?
B1 F3 1.385(5) . ?
B1 F4 1.394(5) . ?
B1 F1 1.407(5) . ?
O1 Ni1 1.964(3) . ?
O1 H1A 0.79(4) . ?
O1 H1B 0.73(3) . ?
P1 Ni1 2.2078(12) . ?
P2 Ni1 2.2099(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
C6 C1 C2 116.2(4) . . ?
C6 C1 Ni1 122.2(3) . . ?
C2 C1 Ni1 121.7(3) . . ?
C3 C2 C1 122.0(4) . . ?
C3 C2 C8 119.1(4) . . ?
C1 C2 C8 118.9(4) . . ?
C4 C3 C2 119.9(4) . . ?
C4 C3 H3 120 . . ?
C2 C3 H3 120 . . ?
C3 C4 C5 120.2(4) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 H4 119.9 . . ?
C4 C5 C6 120.3(4) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C1 C6 C5 121.3(4) . . ?
C1 C6 C7 119.0(4) . . ?
C5 C6 C7 119.6(4) . . ?
C6 C7 P1 107.2(3) . . ?
C6 C7 H7A 110.3 . . ?
P1 C7 H7A 110.3 . . ?
C6 C7 H7B 110.3 . . ?
P1 C7 H7B 110.3 . . ?
H7A C7 H7B 108.5 . . ?
C2 C8 P2 107.3(3) . . ?
C2 C8 H8A 110.2 . . ?
P2 C8 H8A 110.2 . . ?
C2 C8 H8B 110.2 . . ?
P2 C8 H8B 110.2 . . ?
H8A C8 H8B 108.5 . . ?
C12 C9 C10 108.1(3) . . ?
C12 C9 C11 108.7(3) . . ?
C10 C9 C11 108.8(3) . . ?
C12 C9 P1 113.4(3) . . ?
C10 C9 P1 104.9(3) . . ?
C11 C9 P1 112.7(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 110.4(3) . . ?
C15 C13 C16 109.6(3) . . ?
C14 C13 C16 107.0(3) . . ?
C15 C13 P1 113.6(3) . . ?
C14 C13 P1 110.2(3) . . ?
C16 C13 P1 105.7(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C20 109.4(3) . . ?
C19 C17 C18 109.0(3) . . ?
C20 C17 C18 106.6(3) . . ?
C19 C17 P2 114.9(3) . . ?
C20 C17 P2 107.0(3) . . ?
C18 C17 P2 109.7(3) . . ?
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 C22 108.8(3) . . ?
C24 C21 C23 108.4(3) . . ?
C22 C21 C23 108.3(3) . . ?
C24 C21 P2 112.4(3) . . ?
C22 C21 P2 113.5(3) . . ?
C23 C21 P2 105.2(3) . . ?
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 . . ?
F2 B1 F3 110.8(4) . . ?
F2 B1 F4 109.9(4) . . ?
F3 B1 F4 109.1(4) . . ?
F2 B1 F1 109.8(4) . . ?
F3 B1 F1 108.7(4) . . ?
F4 B1 F1 108.5(4) . . ?
Ni1 O1 H1A 117(3) . . ?
Ni1 O1 H1B 127(4) . . ?
H1A O1 H1B 116(5) . . ?
C7 P1 C9 104.42(18) . . ?
C7 P1 C13 104.90(18) . . ?
C9 P1 C13 113.35(19) . . ?
C7 P1 Ni1 102.94(13) . . ?
C9 P1 Ni1 116.42(14) . . ?
C13 P1 Ni1 113.07(15) . . ?
C8 P2 C21 104.25(18) . . ?
C8 P2 C17 105.23(18) . . ?
C21 P2 C17 113.03(19) . . ?
C8 P2 Ni1 102.59(14) . . ?
C21 P2 Ni1 115.97(13) . . ?
C17 P2 Ni1 113.99(14) . . ?
C1 Ni1 O1 178.13(15) . . ?
C1 Ni1 P1 85.19(15) . . ?
O1 Ni1 P1 94.18(10) . . ?
C1 Ni1 P2 85.66(15) . . ?
O1 Ni1 P2 95.01(10) . . ?
P1 Ni1 P2 170.72(4) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A F1 0.79(4) 1.91(4) 2.683(4) 166(4) 5_655
O1 H1B F3 0.73(3) 2.58(4) 3.111(4) 132(4) .
O1 H1B F4 0.73(3) 2.04(3) 2.761(3) 171(5) .

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF