# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2015

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

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1041978'
_audit_update_record             
;
2015-01-04 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        '[(o-Cy2PC6H4SO3)Ni(allyl)] (1c)'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H31 Ni O3 P S'
_chemical_formula_weight         453.20

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.5684(3)
_cell_length_b                   16.3520(5)
_cell_length_c                   13.9609(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.255(3)
_cell_angle_gamma                90
_cell_volume                     2175.18(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    290(2)
_cell_measurement_reflns_used    4810
_cell_measurement_theta_min      3.1781
_cell_measurement_theta_max      29.1456

_exptl_crystal_description       ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             960
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.290
_exptl_absorpt_coefficient_mu    1.080
_shelx_estimated_absorpt_T_min   0.697
_shelx_estimated_absorpt_T_max   0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86359
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      290(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Gemini S Ultra, Agilent Technologies'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9149
_diffrn_reflns_number            13781
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.184
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             4436
_reflns_number_gt                3757
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro (Agilent Technologies)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 (L. J. Farrugia, 2001)'
_computing_publication_material  SHELXL-2013

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0407P)²+0.9582P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4436
_refine_ls_number_parameters     244
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0859
_refine_ls_wR_factor_gt          0.0814
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.033
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.63566(3) 0.24274(2) 0.69255(2) 0.03702(10) Uani 1 1 d . . . . .
P1 P 0.83396(5) 0.18719(3) 0.65676(4) 0.02980(12) Uani 1 1 d . U . . .
S1 S 0.80252(7) 0.39084(3) 0.69115(4) 0.04926(16) Uani 1 1 d . . . . .
O1 O 0.67275(17) 0.35092(9) 0.64804(12) 0.0501(4) Uani 1 1 d . . . . .
O3 O 0.7996(2) 0.47663(10) 0.66936(16) 0.0768(6) Uani 1 1 d . . . . .
O2 O 0.8322(2) 0.36945(12) 0.79066(12) 0.0670(5) Uani 1 1 d . . . . .
C15 C 0.7302(3) 0.10326(15) 0.37712(16) 0.0508(6) Uani 1 1 d . . . . .
H15A H 0.6794 0.1307 0.3230 0.061 Uiso 1 1 calc R U . . .
H15B H 0.8235 0.0906 0.3595 0.061 Uiso 1 1 calc R U . . .
C2 C 0.9593(2) 0.26480(12) 0.61677(14) 0.0341(4) Uani 1 1 d . U . . .
C3 C 1.0720(2) 0.23818(14) 0.56868(17) 0.0443(5) Uani 1 1 d . . . . .
H3 H 1.0859 0.1824 0.5604 0.053 Uiso 1 1 calc R U . . .
C7 C 0.9275(2) 0.12926(12) 0.75596(14) 0.0342(4) Uani 1 1 d . . . . .
H7 H 0.8616 0.0873 0.7740 0.041 Uiso 1 1 calc R U . . .
C14 C 0.7416(2) 0.16031(13) 0.46397(15) 0.0428(5) Uani 1 1 d . . . . .
H14A H 0.6485 0.1779 0.4773 0.051 Uiso 1 1 calc R U . . .
H14B H 0.7951 0.2085 0.4497 0.051 Uiso 1 1 calc R U . . .
C18 C 0.7331(3) 0.03929(13) 0.57346(16) 0.0481(6) Uani 1 1 d . . . . .
H18A H 0.7812 0.0113 0.6282 0.058 Uiso 1 1 calc R U . . .
H18B H 0.6397 0.0535 0.5896 0.058 Uiso 1 1 calc R U . . .
C16 C 0.6552(3) 0.02451(17) 0.39779(18) 0.0577(7) Uani 1 1 d . . . . .
H16A H 0.5579 0.0364 0.4066 0.069 Uiso 1 1 calc R U . . .
H16B H 0.6569 -0.0119 0.3431 0.069 Uiso 1 1 calc R U . . .
C13 C 0.8133(2) 0.11724(11) 0.55237(13) 0.0320(4) Uani 1 1 d . . . . .
H13 H 0.9074 0.1010 0.5372 0.038 Uiso 1 1 calc R U . . .
C10 C 1.1454(3) 0.08673(18) 0.91061(19) 0.0644(7) Uani 1 1 d . . . . .
H10A H 1.1763 0.0529 0.9656 0.077 Uiso 1 1 calc R U . . .
H10B H 1.2197 0.1253 0.9006 0.077 Uiso 1 1 calc R U . . .
C1 C 0.9407(2) 0.34799(13) 0.62906(15) 0.0423(5) Uani 1 1 d . . . . .
C17 C 0.7222(3) -0.01734(15) 0.48614(18) 0.0575(7) Uani 1 1 d . . . . .
H17A H 0.8154 -0.0357 0.4741 0.069 Uiso 1 1 calc R U . . .
H17B H 0.6673 -0.0651 0.4998 0.069 Uiso 1 1 calc R U . . .
C5 C 1.1444(3) 0.37584(18) 0.5449(2) 0.0692(8) Uani 1 1 d . . . . .
H5 H 1.2058 0.4131 0.5207 0.083 Uiso 1 1 calc R U . . .
C6 C 1.0339(3) 0.40312(16) 0.5925(2) 0.0612(7) Uani 1 1 d . . . . .
H6 H 1.0210 0.4590 0.6005 0.073 Uiso 1 1 calc R U . . .
C4 C 1.1638(3) 0.29344(18) 0.53302(19) 0.0582(7) Uani 1 1 d . . . . .
H4 H 1.2386 0.2747 0.5010 0.070 Uiso 1 1 calc R U . . .
C8 C 1.0603(3) 0.08348(16) 0.73431(17) 0.0529(6) Uani 1 1 d . . . . .
H8A H 1.1309 0.1223 0.7180 0.063 Uiso 1 1 calc R U . . .
H8B H 1.0392 0.0475 0.6796 0.063 Uiso 1 1 calc R U . . .
C9 C 1.1173(3) 0.03311(18) 0.82184(18) 0.0631(7) Uani 1 1 d . . . . .
H9A H 1.0498 -0.0089 0.8344 0.076 Uiso 1 1 calc R U . . .
H9B H 1.2036 0.0063 0.8080 0.076 Uiso 1 1 calc R U . . .
C12 C 0.9567(3) 0.18355(15) 0.84455(16) 0.0504(6) Uani 1 1 d . . . . .
H12A H 1.0242 0.2254 0.8316 0.060 Uiso 1 1 calc R U . . .
H12B H 0.8707 0.2104 0.8589 0.060 Uiso 1 1 calc R U . . .
C11 C 1.0139(3) 0.13290(18) 0.93074(17) 0.0642(7) Uani 1 1 d . . . . .
H11A H 1.0350 0.1687 0.9856 0.077 Uiso 1 1 calc R U . . .
H11B H 0.9428 0.0943 0.9470 0.077 Uiso 1 1 calc R U . . .
C21 C 0.4478(3) 0.2755(2) 0.7410(3) 0.0755(9) Uani 1 1 d . . . . .
H21A H 0.4491 0.2902 0.8084 0.091 Uiso 1 1 calc R U . . .
H21B H 0.3859 0.3091 0.6985 0.091 Uiso 1 1 calc R U . . .
C19 C 0.5619(3) 0.14588(17) 0.7574(2) 0.0575(6) Uani 1 1 d . . . . .
H19A H 0.5725 0.0934 0.7266 0.069 Uiso 1 1 calc R U . . .
H19B H 0.5788 0.1440 0.8269 0.069 Uiso 1 1 calc R U . . .
C20 C 0.4525(3) 0.19427(19) 0.7201(3) 0.0709(8) Uani 1 1 d . . . . .
H20 H 0.3900 0.1732 0.6662 0.085 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ni1 O1 1.9189(16) . ?
Ni1 C19 1.986(3) . ?
Ni1 C20 1.992(3) . ?
Ni1 C21 2.049(3) . ?
Ni1 P1 2.2020(6) . ?
P1 C7 1.841(2) . ?
P1 C13 1.8489(19) . ?
P1 C2 1.866(2) . ?
S1 O3 1.4352(19) . ?
S1 O2 1.4356(19) . ?
S1 O1 1.4809(17) . ?
S1 C1 1.789(2) . ?
C15 C16 1.515(3) . ?
C15 C14 1.526(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C2 C1 1.385(3) . ?
C2 C3 1.392(3) . ?
C3 C4 1.384(3) . ?
C3 H3 0.9300 . ?
C7 C12 1.527(3) . ?
C7 C8 1.529(3) . ?
C7 H7 0.9800 . ?
C14 C13 1.528(3) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C18 C17 1.527(3) . ?
C18 C13 1.531(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C16 C17 1.502(4) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C13 H13 0.9800 . ?
C10 C11 1.516(4) . ?
C10 C9 1.522(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C1 C6 1.397(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C5 C4 1.372(4) . ?
C5 C6 1.374(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C4 H4 0.9300 . ?
C8 C9 1.532(3) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 C11 1.521(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C21 C20 1.362(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C19 C20 1.375(4) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 H20 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ni1 C19 165.24(9) . . ?
O1 Ni1 C20 128.41(10) . . ?
C19 Ni1 C20 40.46(11) . . ?
O1 Ni1 C21 93.42(11) . . ?
C19 Ni1 C21 72.48(12) . . ?
C20 Ni1 C21 39.35(12) . . ?
O1 Ni1 P1 96.78(5) . . ?
C19 Ni1 P1 97.13(8) . . ?
C20 Ni1 P1 132.15(9) . . ?
C21 Ni1 P1 169.43(10) . . ?
C7 P1 C13 106.51(9) . . ?
C7 P1 C2 107.08(9) . . ?
C13 P1 C2 102.12(9) . . ?
C7 P1 Ni1 114.28(7) . . ?
C13 P1 Ni1 113.70(7) . . ?
C2 P1 Ni1 112.20(7) . . ?
O3 S1 O2 116.20(12) . . ?
O3 S1 O1 110.20(11) . . ?
O2 S1 O1 111.74(12) . . ?
O3 S1 C1 106.32(12) . . ?
O2 S1 C1 106.48(11) . . ?
O1 S1 C1 105.07(10) . . ?
S1 O1 Ni1 116.60(9) . . ?
C16 C15 C14 111.66(19) . . ?
C16 C15 H15A 109.3 . . ?
C14 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
C14 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C1 C2 C3 118.7(2) . . ?
C1 C2 P1 122.56(16) . . ?
C3 C2 P1 118.63(16) . . ?
C4 C3 C2 121.0(2) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C12 C7 C8 110.56(18) . . ?
C12 C7 P1 110.51(14) . . ?
C8 C7 P1 117.31(14) . . ?
C12 C7 H7 105.9 . . ?
C8 C7 H7 105.9 . . ?
P1 C7 H7 105.9 . . ?
C15 C14 C13 110.75(18) . . ?
C15 C14 H14A 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C17 C18 C13 110.49(18) . . ?
C17 C18 H18A 109.6 . . ?
C13 C18 H18A 109.6 . . ?
C17 C18 H18B 109.6 . . ?
C13 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C17 C16 C15 111.7(2) . . ?
C17 C16 H16A 109.3 . . ?
C15 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C15 C16 H16B 109.3 . . ?
H16A C16 H16B 107.9 . . ?
C14 C13 C18 110.06(18) . . ?
C14 C13 P1 111.05(13) . . ?
C18 C13 P1 112.51(14) . . ?
C14 C13 H13 107.7 . . ?
C18 C13 H13 107.7 . . ?
P1 C13 H13 107.7 . . ?
C11 C10 C9 110.5(2) . . ?
C11 C10 H10A 109.6 . . ?
C9 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C2 C1 C6 119.7(2) . . ?
C2 C1 S1 123.60(17) . . ?
C6 C1 S1 116.68(19) . . ?
C16 C17 C18 111.8(2) . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C4 C5 C6 119.7(2) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C5 C6 C1 120.8(2) . . ?
C5 C6 H6 119.6 . . ?
C1 C6 H6 119.6 . . ?
C5 C4 C3 120.0(3) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C7 C8 C9 110.31(19) . . ?
C7 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C8 111.3(2) . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C11 C12 C7 110.49(19) . . ?
C11 C12 H12A 109.6 . . ?
C7 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
C7 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C10 C11 C12 111.7(2) . . ?
C10 C11 H11A 109.3 . . ?
C12 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
C12 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C20 C21 Ni1 68.09(15) . . ?
C20 C21 H21A 116.9 . . ?
Ni1 C21 H21A 116.9 . . ?
C20 C21 H21B 116.9 . . ?
Ni1 C21 H21B 116.9 . . ?
H21A C21 H21B 113.9 . . ?
C20 C19 Ni1 70.04(16) . . ?
C20 C19 H19A 116.6 . . ?
Ni1 C19 H19A 116.6 . . ?
C20 C19 H19B 116.6 . . ?
Ni1 C19 H19B 116.6 . . ?
H19A C19 H19B 113.6 . . ?
C21 C20 C19 121.3(3) . . ?
C21 C20 Ni1 72.55(17) . . ?
C19 C20 Ni1 69.51(16) . . ?
C21 C20 H20 118.5 . . ?
C19 C20 H20 118.5 . . ?
Ni1 C20 H20 118.5 . . ?

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
O3 S1 O1 Ni1 -166.10(12) . . . . ?
O2 S1 O1 Ni1 -35.31(14) . . . . ?
C1 S1 O1 Ni1 79.75(12) . . . . ?
C7 P1 C2 C1 -112.87(18) . . . . ?
C13 P1 C2 C1 135.41(18) . . . . ?
Ni1 P1 C2 C1 13.3(2) . . . . ?
C7 P1 C2 C3 70.24(18) . . . . ?
C13 P1 C2 C3 -41.48(19) . . . . ?
Ni1 P1 C2 C3 -163.61(15) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
P1 C2 C3 C4 176.57(19) . . . . ?
C13 P1 C7 C12 177.00(15) . . . . ?
C2 P1 C7 C12 68.32(17) . . . . ?
Ni1 P1 C7 C12 -56.58(17) . . . . ?
C13 P1 C7 C8 49.04(19) . . . . ?
C2 P1 C7 C8 -59.64(19) . . . . ?
Ni1 P1 C7 C8 175.45(15) . . . . ?
C16 C15 C14 C13 55.6(3) . . . . ?
C14 C15 C16 C17 -54.2(3) . . . . ?
C15 C14 C13 C18 -57.0(2) . . . . ?
C15 C14 C13 P1 177.75(16) . . . . ?
C17 C18 C13 C14 57.1(3) . . . . ?
C17 C18 C13 P1 -178.49(17) . . . . ?
C7 P1 C13 C14 -177.72(14) . . . . ?
C2 P1 C13 C14 -65.58(16) . . . . ?
Ni1 P1 C13 C14 55.51(15) . . . . ?
C7 P1 C13 C18 58.40(17) . . . . ?
C2 P1 C13 C18 170.55(16) . . . . ?
Ni1 P1 C13 C18 -68.36(16) . . . . ?
C3 C2 C1 C6 0.6(3) . . . . ?
P1 C2 C1 C6 -176.28(18) . . . . ?
C3 C2 C1 S1 -178.87(17) . . . . ?
P1 C2 C1 S1 4.2(3) . . . . ?
O3 S1 C1 C2 -167.00(19) . . . . ?
O2 S1 C1 C2 68.5(2) . . . . ?
O1 S1 C1 C2 -50.2(2) . . . . ?
O3 S1 C1 C6 13.5(2) . . . . ?
O2 S1 C1 C6 -111.0(2) . . . . ?
O1 S1 C1 C6 130.35(19) . . . . ?
C15 C16 C17 C18 54.6(3) . . . . ?
C13 C18 C17 C16 -56.2(3) . . . . ?
C4 C5 C6 C1 -0.1(4) . . . . ?
C2 C1 C6 C5 -0.4(4) . . . . ?
S1 C1 C6 C5 179.2(2) . . . . ?
C6 C5 C4 C3 0.2(4) . . . . ?
C2 C3 C4 C5 0.0(4) . . . . ?
C12 C7 C8 C9 56.8(3) . . . . ?
P1 C7 C8 C9 -175.25(19) . . . . ?
C11 C10 C9 C8 56.0(3) . . . . ?
C7 C8 C9 C10 -56.6(3) . . . . ?
C8 C7 C12 C11 -56.9(3) . . . . ?
P1 C7 C12 C11 171.50(18) . . . . ?
C9 C10 C11 C12 -56.2(3) . . . . ?
C7 C12 C11 C10 56.9(3) . . . . ?
Ni1 C21 C20 C19 51.7(3) . . . . ?
Ni1 C19 C20 C21 -53.0(3) . . . . ?

_refine_diff_density_max         0.471
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.048

_shelxl_version_number           2013-4


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

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1041979'
_audit_update_record             
;
2015-01-04 deposited with the CCDC.
2015-02-04 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        '[(o-Cy2-PC6H4SO3B(C6F5)3)Ni(allyl)]'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H39 B F15 Ni O3 P S'
_chemical_formula_weight         1057.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni -3.0029 0.5091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   24.5629(3)
_cell_length_b                   15.6599(2)
_cell_length_c                   11.55970(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4446.47(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    291(2)
_cell_measurement_reflns_used    5194
_cell_measurement_theta_min      3.3442
_cell_measurement_theta_max      69.4468

_exptl_crystal_description       ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.579
_exptl_crystal_F_000             2152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.320
_exptl_crystal_size_min          0.270
_exptl_absorpt_coefficient_mu    2.356
_shelx_estimated_absorpt_T_min   0.484
_shelx_estimated_absorpt_T_max   0.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92489
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      291(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_diffrn_measurement_device_type  'Gemini S Ultra, Agilent Technologies'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 15.9149
_diffrn_reflns_number            11103
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.347
_diffrn_reflns_theta_max         69.574
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.693
_diffrn_reflns_point_group_measured_fraction_full 0.704
_reflns_number_total             5783
_reflns_number_gt                5442
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.337
_reflns_Friedel_fraction_max     0.369
_reflns_Friedel_fraction_full    0.380

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro (Agilent Technologies)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Ortep-3 (L. J. Farrugia, 2001)'
_computing_publication_material  SHELXL-2013

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²+0.3055P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00029(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Flack x determined using 1350 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.007(17)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5783
_refine_ls_number_parameters     614
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0906
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.047
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.64806(2) 0.52983(4) 0.90614(6) 0.05079(18) Uani 1 1 d . . . . .
S1 S 0.55945(3) 0.56035(5) 0.73432(8) 0.04170(19) Uani 1 1 d . . . . .
P1 P 0.69691(3) 0.52057(6) 0.74603(9) 0.0465(2) Uani 1 1 d . . . . .
F1 F 0.50431(9) 0.64295(16) 0.9384(2) 0.0631(6) Uani 1 1 d . . . . .
O3 O 0.57584(8) 0.65224(14) 0.7561(2) 0.0433(5) Uani 1 1 d . . . . .
F11 F 0.60268(11) 0.75977(17) 0.9324(2) 0.0671(7) Uani 1 1 d . . . . .
F10 F 0.61894(8) 0.71875(16) 0.5244(2) 0.0599(6) Uani 1 1 d . . . . .
F5 F 0.47546(11) 0.87827(16) 0.6901(3) 0.0738(7) Uani 1 1 d . . . . .
F7 F 0.40814(11) 0.6758(2) 0.4028(4) 0.0899(10) Uani 1 1 d . . . . .
F6 F 0.43154(9) 0.70694(18) 0.6186(3) 0.0722(7) Uani 1 1 d . . . . .
F15 F 0.58349(12) 0.88171(16) 0.5603(3) 0.0714(7) Uani 1 1 d . . . . .
F14 F 0.65837(14) 0.99574(19) 0.6130(4) 0.0953(10) Uani 1 1 d . . . . .
F8 F 0.48859(16) 0.6641(2) 0.2400(3) 0.0951(10) Uani 1 1 d . . . . .
F3 F 0.35557(10) 0.8233(2) 0.9955(3) 0.0920(10) Uani 1 1 d . . . . .
F9 F 0.59376(13) 0.6866(2) 0.3044(3) 0.0835(8) Uani 1 1 d . . . . .
O2 O 0.57823(10) 0.51053(16) 0.8340(2) 0.0493(6) Uani 1 1 d . . . . .
F12 F 0.67558(14) 0.8792(2) 0.9840(3) 0.0965(10) Uani 1 1 d . . . . .
F13 F 0.70602(13) 0.9968(2) 0.8250(4) 0.1041(12) Uani 1 1 d . . . . .
C1 C 0.59765(13) 0.5277(2) 0.6121(3) 0.0415(7) Uani 1 1 d . . . . .
C32 C 0.60575(16) 0.8755(2) 0.6658(4) 0.0563(10) Uani 1 1 d . . . . .
C19 C 0.52675(14) 0.7207(2) 0.5833(4) 0.0475(8) Uani 1 1 d . . . . .
C6 C 0.65459(14) 0.5146(2) 0.6143(4) 0.0459(8) Uani 1 1 d . . . . .
C3 C 0.59336(17) 0.4921(3) 0.4102(4) 0.0581(9) Uani 1 1 d . . . . .
H3 H 0.5732 0.4844 0.3429 0.070 Uiso 1 1 calc R U . . .
C24 C 0.47384(15) 0.7065(3) 0.5449(4) 0.0563(10) Uani 1 1 d . . . . .
C30 C 0.47635(14) 0.7112(2) 0.9002(4) 0.0521(9) Uani 1 1 d . . . . .
C4 C 0.64979(17) 0.4805(3) 0.4095(5) 0.0627(10) Uani 1 1 d . . . . .
H4 H 0.6676 0.4661 0.3412 0.075 Uiso 1 1 calc R U . . .
C25 C 0.49343(14) 0.7570(2) 0.8045(4) 0.0496(8) Uani 1 1 d . . . . .
C28 C 0.40045(16) 0.8027(3) 0.9346(5) 0.0645(12) Uani 1 1 d . . . . .
C29 C 0.43032(17) 0.7322(3) 0.9645(4) 0.0612(11) Uani 1 1 d . . . . .
C7 C 0.74603(13) 0.6090(3) 0.7253(4) 0.0539(9) Uani 1 1 d . . . . .
H7 H 0.7760 0.5982 0.7792 0.065 Uiso 1 1 calc R U . . .
C2 C 0.56798(14) 0.5151(2) 0.5116(4) 0.0489(8) Uani 1 1 d . . . . .
H2 H 0.5304 0.5222 0.5128 0.059 Uiso 1 1 calc R U . . .
C20 C 0.56556(15) 0.7127(2) 0.4962(4) 0.0502(9) Uani 1 1 d . . . . .
C23 C 0.46078(17) 0.6884(3) 0.4312(5) 0.0662(13) Uani 1 1 d . . . . .
C21 C 0.55382(19) 0.6949(3) 0.3829(4) 0.0591(10) Uani 1 1 d . . . . .
C31 C 0.59017(13) 0.8112(2) 0.7424(4) 0.0481(8) Uani 1 1 d . . . . .
C22 C 0.5006(2) 0.6825(3) 0.3496(4) 0.0679(12) Uani 1 1 d . . . . .
C33 C 0.64440(18) 0.9371(3) 0.6923(5) 0.0673(12) Uani 1 1 d . . . . .
C36 C 0.61458(15) 0.8169(2) 0.8491(4) 0.0529(9) Uani 1 1 d . . . . .
C8 C 0.77186(19) 0.6174(3) 0.6061(5) 0.0707(12) Uani 1 1 d . . . . .
H8A H 0.7437 0.6285 0.5493 0.085 Uiso 1 1 calc R U . . .
H8B H 0.7895 0.5640 0.5858 0.085 Uiso 1 1 calc R U . . .
C14 C 0.70057(16) 0.3436(3) 0.7319(7) 0.0806(16) Uani 1 1 d . . . . .
H14A H 0.6740 0.3492 0.6703 0.097 Uiso 1 1 calc R U . . .
H14B H 0.6811 0.3404 0.8047 0.097 Uiso 1 1 calc R U . . .
C26 C 0.46216(15) 0.8296(3) 0.7819(4) 0.0565(9) Uani 1 1 d . . . . .
C13 C 0.73729(13) 0.4209(2) 0.7323(4) 0.0525(9) Uani 1 1 d . . . . .
H13 H 0.7559 0.4228 0.6574 0.063 Uiso 1 1 calc R U . . .
B1 B 0.54461(14) 0.7358(2) 0.7180(4) 0.0444(9) Uani 1 1 d . . . . .
C5 C 0.67889(15) 0.4906(3) 0.5106(4) 0.0564(10) Uani 1 1 d . . . . .
H5 H 0.7162 0.4809 0.5094 0.068 Uiso 1 1 calc R U . . .
C35 C 0.65228(18) 0.8788(3) 0.8786(5) 0.0674(13) Uani 1 1 d . . . . .
C16 C 0.7778(2) 0.2526(3) 0.8045(6) 0.0875(17) Uani 1 1 d . . . . .
H16A H 0.7613 0.2448 0.8800 0.105 Uiso 1 1 calc R U . . .
H16B H 0.7998 0.2025 0.7880 0.105 Uiso 1 1 calc R U . . .
C34 C 0.66730(18) 0.9382(3) 0.7986(5) 0.0712(14) Uani 1 1 d . . . . .
C37 C 0.7078(2) 0.5456(5) 1.0176(5) 0.0962(19) Uani 1 1 d . . . . .
H37A H 0.7242 0.4941 1.0486 0.115 Uiso 1 1 calc R U . . .
H37B H 0.7340 0.5901 0.9999 0.115 Uiso 1 1 calc R U . . .
C18 C 0.7810(2) 0.4128(3) 0.8257(6) 0.0816(15) Uani 1 1 d . . . . .
H18A H 0.7640 0.4114 0.9014 0.098 Uiso 1 1 calc R U . . .
H18B H 0.8051 0.4618 0.8227 0.098 Uiso 1 1 calc R U . . .
C17 C 0.8137(2) 0.3305(3) 0.8065(7) 0.0910(19) Uani 1 1 d . . . . .
H17A H 0.8332 0.3346 0.7337 0.109 Uiso 1 1 calc R U . . .
H17B H 0.8404 0.3246 0.8678 0.109 Uiso 1 1 calc R U . . .
C10 C 0.7910(2) 0.7729(3) 0.6426(7) 0.0922(19) Uani 1 1 d . . . . .
H10A H 0.7638 0.7923 0.5876 0.111 Uiso 1 1 calc R U . . .
H10B H 0.8197 0.8154 0.6457 0.111 Uiso 1 1 calc R U . . .
C40 C 0.4982(4) 0.8914(5) 0.2327(8) 0.109(2) Uani 1 1 d . . . . .
C15 C 0.7337(2) 0.2610(3) 0.7141(7) 0.0908(19) Uani 1 1 d . . . . .
H15A H 0.7095 0.2121 0.7186 0.109 Uiso 1 1 calc R U . . .
H15B H 0.7501 0.2616 0.6377 0.109 Uiso 1 1 calc R U . . .
C45 C 0.5168(4) 0.9281(5) 0.3334(8) 0.111(2) Uani 1 1 d . . . . .
H45 H 0.5533 0.9428 0.3407 0.134 Uiso 1 1 calc R U . . .
C9 C 0.8139(2) 0.6899(4) 0.6033(6) 0.0857(16) Uani 1 1 d . . . . .
H9A H 0.8444 0.6748 0.6525 0.103 Uiso 1 1 calc R U . . .
H9B H 0.8275 0.6963 0.5250 0.103 Uiso 1 1 calc R U . . .
C12 C 0.72134(16) 0.6941(3) 0.7615(6) 0.0718(13) Uani 1 1 d . . . . .
H12A H 0.7058 0.6889 0.8382 0.086 Uiso 1 1 calc R U . . .
H12B H 0.6924 0.7094 0.7083 0.086 Uiso 1 1 calc R U . . .
C43 C 0.4287(4) 0.9246(6) 0.4184(10) 0.126(3) Uani 1 1 d . . . . .
H43 H 0.4058 0.9379 0.4799 0.151 Uiso 1 1 calc R U . . .
C44 C 0.4817(4) 0.9427(6) 0.4220(10) 0.129(3) Uani 1 1 d . . . . .
H44 H 0.4955 0.9668 0.4894 0.155 Uiso 1 1 calc R U . . .
C11 C 0.7651(2) 0.7641(3) 0.7615(7) 0.0886(19) Uani 1 1 d . . . . .
H11A H 0.7488 0.8180 0.7837 0.106 Uiso 1 1 calc R U . . .
H11B H 0.7930 0.7501 0.8178 0.106 Uiso 1 1 calc R U . . .
C39 C 0.6143(3) 0.5333(5) 1.0706(5) 0.0894(18) Uani 1 1 d . . . . .
H39A H 0.5828 0.5698 1.0815 0.107 Uiso 1 1 calc R U . . .
H39B H 0.6124 0.4797 1.1124 0.107 Uiso 1 1 calc R U . . .
C41 C 0.4429(5) 0.8707(5) 0.2273(10) 0.136(3) Uani 1 1 d . . . . .
H41 H 0.4284 0.8467 0.1605 0.164 Uiso 1 1 calc R U . . .
C38 C 0.6616(3) 0.5704(7) 1.0654(6) 0.120(3) Uani 1 1 d . . . . .
H38 H 0.6590 0.6327 1.0721 0.144 Uiso 1 1 calc R U . . .
C42 C 0.4096(4) 0.8863(5) 0.3225(12) 0.133(3) Uani 1 1 d . . . . .
H42 H 0.3733 0.8698 0.3197 0.159 Uiso 1 1 calc R U . . .
O1 O 0.50295(8) 0.55085(17) 0.7091(3) 0.0523(7) Uani 1 1 d . . . . .
F4 F 0.38742(11) 0.92163(19) 0.8146(4) 0.0892(10) Uani 1 1 d . . . . .
F2 F 0.41545(12) 0.6852(2) 1.0560(3) 0.0793(8) Uani 1 1 d . . . . .
C27 C 0.41659(17) 0.8525(3) 0.8435(5) 0.0665(13) Uani 1 1 d . . . . .
C46 C 0.5396(6) 0.8764(8) 0.1340(10) 0.214(7) Uani 1 1 d . . . . .
H46A H 0.5213 0.8511 0.0690 0.321 Uiso 1 1 calc R U . . .
H46B H 0.5678 0.8388 0.1604 0.321 Uiso 1 1 calc R U . . .
H46C H 0.5552 0.9300 0.1113 0.321 Uiso 1 1 calc R U . . .


_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 O2 1.931(3) . ?
Ni1 C37 1.968(6) . ?
Ni1 C38 1.976(7) . ?
Ni1 C39 2.075(5) . ?
Ni1 P1 2.2105(12) . ?
S1 O1 1.426(2) . ?
S1 O2 1.466(3) . ?
S1 O3 1.515(2) . ?
S1 C1 1.771(4) . ?
P1 C6 1.846(4) . ?
P1 C7 1.853(4) . ?
P1 C13 1.856(4) . ?
F1 C30 1.344(5) . ?
O3 B1 1.580(4) . ?
F11 C36 1.346(5) . ?
F10 C20 1.354(4) . ?
F5 C26 1.347(6) . ?
F7 C23 1.349(5) . ?
F6 C24 1.344(5) . ?
F15 C32 1.340(5) . ?
F14 C33 1.343(6) . ?
F8 C22 1.333(6) . ?
F3 C28 1.347(5) . ?
F9 C21 1.343(5) . ?
F12 C35 1.347(6) . ?
F13 C34 1.356(5) . ?
C1 C2 1.386(6) . ?
C1 C6 1.414(5) . ?
C32 C33 1.387(6) . ?
C32 C31 1.394(6) . ?
C19 C24 1.391(5) . ?
C19 C20 1.391(6) . ?
C19 B1 1.635(6) . ?
C6 C5 1.391(6) . ?
C3 C2 1.376(7) . ?
C3 C4 1.398(6) . ?
C3 H3 0.9300 . ?
C24 C23 1.382(7) . ?
C30 C25 1.384(6) . ?
C30 C29 1.392(6) . ?
C4 C5 1.379(7) . ?
C4 H4 0.9300 . ?
C25 C26 1.396(5) . ?
C25 B1 1.640(5) . ?
C28 C27 1.368(8) . ?
C28 C29 1.370(7) . ?
C29 F2 1.339(6) . ?
C7 C12 1.521(6) . ?
C7 C8 1.522(7) . ?
C7 H7 0.9800 . ?
C2 H2 0.9300 . ?
C20 C21 1.370(6) . ?
C23 C22 1.361(8) . ?
C21 C22 1.377(7) . ?
C31 C36 1.375(6) . ?
C31 B1 1.652(5) . ?
C33 C34 1.351(8) . ?
C36 C35 1.383(6) . ?
C8 C9 1.537(7) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C14 C13 1.510(6) . ?
C14 C15 1.541(6) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C26 C27 1.375(6) . ?
C13 C18 1.527(6) . ?
C13 H13 0.9800 . ?
C5 H5 0.9300 . ?
C35 C34 1.363(7) . ?
C16 C17 1.507(8) . ?
C16 C15 1.512(9) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C37 C38 1.321(9) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C18 C17 1.535(7) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C10 C9 1.488(8) . ?
C10 C11 1.520(10) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C40 C45 1.376(12) . ?
C40 C41 1.397(13) . ?
C40 C46 1.546(14) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C45 C44 1.357(13) . ?
C45 H45 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C12 C11 1.535(6) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C43 C44 1.333(12) . ?
C43 C42 1.345(13) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C39 C38 1.301(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C41 C42 1.392(15) . ?
C41 H41 0.9300 . ?
C38 H38 0.9800 . ?
C42 H42 0.9300 . ?
F4 C27 1.340(5) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ni1 C37 164.7(2) . . ?
O2 Ni1 C38 127.0(2) . . ?
C37 Ni1 C38 39.1(3) . . ?
O2 Ni1 C39 92.56(19) . . ?
C37 Ni1 C39 72.3(3) . . ?
C38 Ni1 C39 37.4(3) . . ?
O2 Ni1 P1 96.32(9) . . ?
C37 Ni1 P1 98.71(19) . . ?
C38 Ni1 P1 135.2(2) . . ?
C39 Ni1 P1 170.37(19) . . ?
O1 S1 O2 114.29(16) . . ?
O1 S1 O3 113.05(14) . . ?
O2 S1 O3 106.93(16) . . ?
O1 S1 C1 108.82(17) . . ?
O2 S1 C1 107.86(15) . . ?
O3 S1 C1 105.41(15) . . ?
C6 P1 C7 107.34(18) . . ?
C6 P1 C13 100.83(18) . . ?
C7 P1 C13 105.65(16) . . ?
C6 P1 Ni1 112.85(12) . . ?
C7 P1 Ni1 114.38(15) . . ?
C13 P1 Ni1 114.62(14) . . ?
S1 O3 B1 127.7(2) . . ?
S1 O2 Ni1 122.39(16) . . ?
C2 C1 C6 121.0(4) . . ?
C2 C1 S1 115.6(3) . . ?
C6 C1 S1 123.5(3) . . ?
F15 C32 C33 115.5(4) . . ?
F15 C32 C31 121.2(4) . . ?
C33 C32 C31 123.3(4) . . ?
C24 C19 C20 113.3(4) . . ?
C24 C19 B1 125.3(4) . . ?
C20 C19 B1 121.2(3) . . ?
C5 C6 C1 116.6(4) . . ?
C5 C6 P1 118.9(3) . . ?
C1 C6 P1 124.4(3) . . ?
C2 C3 C4 119.2(4) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
F6 C24 C23 115.1(4) . . ?
F6 C24 C19 121.2(4) . . ?
C23 C24 C19 123.6(4) . . ?
F1 C30 C25 121.3(3) . . ?
F1 C30 C29 115.3(4) . . ?
C25 C30 C29 123.4(4) . . ?
C5 C4 C3 119.6(5) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C30 C25 C26 113.9(4) . . ?
C30 C25 B1 127.9(3) . . ?
C26 C25 B1 118.2(4) . . ?
F3 C28 C27 120.2(4) . . ?
F3 C28 C29 120.0(5) . . ?
C27 C28 C29 119.9(4) . . ?
F2 C29 C28 119.7(4) . . ?
F2 C29 C30 120.9(4) . . ?
C28 C29 C30 119.4(5) . . ?
C12 C7 C8 109.9(4) . . ?
C12 C7 P1 111.0(3) . . ?
C8 C7 P1 116.9(3) . . ?
C12 C7 H7 106.1 . . ?
C8 C7 H7 106.1 . . ?
P1 C7 H7 106.1 . . ?
C3 C2 C1 120.9(3) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
F10 C20 C21 116.6(4) . . ?
F10 C20 C19 118.9(4) . . ?
C21 C20 C19 124.4(4) . . ?
F7 C23 C22 120.6(5) . . ?
F7 C23 C24 119.0(5) . . ?
C22 C23 C24 120.4(4) . . ?
F9 C21 C20 120.8(4) . . ?
F9 C21 C22 119.4(4) . . ?
C20 C21 C22 119.7(5) . . ?
C36 C31 C32 113.8(3) . . ?
C36 C31 B1 119.7(4) . . ?
C32 C31 B1 126.4(4) . . ?
F8 C22 C23 121.0(5) . . ?
F8 C22 C21 120.4(5) . . ?
C23 C22 C21 118.6(4) . . ?
F14 C33 C34 120.4(4) . . ?
F14 C33 C32 119.9(5) . . ?
C34 C33 C32 119.7(5) . . ?
F11 C36 C31 120.3(3) . . ?
F11 C36 C35 115.8(4) . . ?
C31 C36 C35 123.9(4) . . ?
C7 C8 C9 111.3(5) . . ?
C7 C8 H8A 109.4 . . ?
C9 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C9 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
C13 C14 C15 111.0(4) . . ?
C13 C14 H14A 109.4 . . ?
C15 C14 H14A 109.4 . . ?
C13 C14 H14B 109.4 . . ?
C15 C14 H14B 109.4 . . ?
H14A C14 H14B 108.0 . . ?
F5 C26 C27 117.2(4) . . ?
F5 C26 C25 118.3(4) . . ?
C27 C26 C25 124.3(5) . . ?
C14 C13 C18 110.8(4) . . ?
C14 C13 P1 110.8(2) . . ?
C18 C13 P1 112.6(3) . . ?
C14 C13 H13 107.4 . . ?
C18 C13 H13 107.4 . . ?
P1 C13 H13 107.4 . . ?
O3 B1 C19 106.0(3) . . ?
O3 B1 C25 111.7(3) . . ?
C19 B1 C25 113.9(3) . . ?
O3 B1 C31 102.5(2) . . ?
C19 B1 C31 116.6(3) . . ?
C25 B1 C31 105.7(3) . . ?
C4 C5 C6 122.6(3) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 H5 118.7 . . ?
F12 C35 C34 119.7(4) . . ?
F12 C35 C36 120.7(5) . . ?
C34 C35 C36 119.5(5) . . ?
C17 C16 C15 111.0(5) . . ?
C17 C16 H16A 109.4 . . ?
C15 C16 H16A 109.4 . . ?
C17 C16 H16B 109.4 . . ?
C15 C16 H16B 109.4 . . ?
H16A C16 H16B 108.0 . . ?
C33 C34 F13 120.4(5) . . ?
C33 C34 C35 119.7(4) . . ?
F13 C34 C35 119.9(5) . . ?
C38 C37 Ni1 70.7(4) . . ?
C38 C37 H37A 116.5 . . ?
Ni1 C37 H37A 116.5 . . ?
C38 C37 H37B 116.5 . . ?
Ni1 C37 H37B 116.5 . . ?
H37A C37 H37B 113.5 . . ?
C13 C18 C17 109.6(5) . . ?
C13 C18 H18A 109.7 . . ?
C17 C18 H18A 109.7 . . ?
C13 C18 H18B 109.7 . . ?
C17 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
C16 C17 C18 112.0(4) . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C9 C10 C11 110.8(5) . . ?
C9 C10 H10A 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C45 C40 C41 117.2(9) . . ?
C45 C40 C46 118.0(10) . . ?
C41 C40 C46 124.8(10) . . ?
C16 C15 C14 111.1(5) . . ?
C16 C15 H15A 109.4 . . ?
C14 C15 H15A 109.4 . . ?
C16 C15 H15B 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
C44 C45 C40 119.9(9) . . ?
C44 C45 H45 120.1 . . ?
C40 C45 H45 120.1 . . ?
C10 C9 C8 112.6(4) . . ?
C10 C9 H9A 109.1 . . ?
C8 C9 H9A 109.1 . . ?
C10 C9 H9B 109.1 . . ?
C8 C9 H9B 109.1 . . ?
H9A C9 H9B 107.8 . . ?
C7 C12 C11 110.2(3) . . ?
C7 C12 H12A 109.6 . . ?
C11 C12 H12A 109.6 . . ?
C7 C12 H12B 109.6 . . ?
C11 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C44 C43 C42 117.4(11) . . ?
C44 C43 H43 121.3 . . ?
C42 C43 H43 121.3 . . ?
C43 C44 C45 124.1(10) . . ?
C43 C44 H44 118.0 . . ?
C45 C44 H44 118.0 . . ?
C10 C11 C12 111.0(5) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C38 C39 Ni1 67.2(4) . . ?
C38 C39 H39A 117.0 . . ?
Ni1 C39 H39A 117.0 . . ?
C38 C39 H39B 117.0 . . ?
Ni1 C39 H39B 117.0 . . ?
H39A C39 H39B 114.0 . . ?
C42 C41 C40 119.7(9) . . ?
C42 C41 H41 120.2 . . ?
C40 C41 H41 120.2 . . ?
C39 C38 C37 130.9(9) . . ?
C39 C38 Ni1 75.4(4) . . ?
C37 C38 Ni1 70.1(4) . . ?
C39 C38 H38 112.5 . . ?
C37 C38 H38 112.5 . . ?
Ni1 C38 H38 112.5 . . ?
C43 C42 C41 121.6(9) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
F4 C27 C28 119.8(4) . . ?
F4 C27 C26 121.1(5) . . ?
C28 C27 C26 119.0(4) . . ?
C40 C46 H46A 109.5 . . ?
C40 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C40 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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
O1 S1 O3 B1 -20.4(3) . . . . ?
O2 S1 O3 B1 -147.0(3) . . . . ?
C1 S1 O3 B1 98.4(3) . . . . ?
O1 S1 O2 Ni1 -166.61(18) . . . . ?
O3 S1 O2 Ni1 -40.7(2) . . . . ?
C1 S1 O2 Ni1 72.2(2) . . . . ?
O1 S1 C1 C2 11.3(3) . . . . ?
O2 S1 C1 C2 135.8(3) . . . . ?
O3 S1 C1 C2 -110.2(3) . . . . ?
O1 S1 C1 C6 -168.4(3) . . . . ?
O2 S1 C1 C6 -43.9(3) . . . . ?
O3 S1 C1 C6 70.1(3) . . . . ?
C2 C1 C6 C5 1.5(5) . . . . ?
S1 C1 C6 C5 -178.8(3) . . . . ?
C2 C1 C6 P1 -174.5(3) . . . . ?
S1 C1 C6 P1 5.2(5) . . . . ?
C7 P1 C6 C5 66.5(4) . . . . ?
C13 P1 C6 C5 -43.8(4) . . . . ?
Ni1 P1 C6 C5 -166.5(3) . . . . ?
C7 P1 C6 C1 -117.6(3) . . . . ?
C13 P1 C6 C1 132.1(3) . . . . ?
Ni1 P1 C6 C1 9.3(3) . . . . ?
C20 C19 C24 F6 176.3(3) . . . . ?
B1 C19 C24 F6 2.3(6) . . . . ?
C20 C19 C24 C23 -1.6(6) . . . . ?
B1 C19 C24 C23 -175.6(4) . . . . ?
C2 C3 C4 C5 1.3(7) . . . . ?
F1 C30 C25 C26 -175.4(4) . . . . ?
C29 C30 C25 C26 3.7(6) . . . . ?
F1 C30 C25 B1 4.6(6) . . . . ?
C29 C30 C25 B1 -176.3(4) . . . . ?
F3 C28 C29 F2 -1.6(7) . . . . ?
C27 C28 C29 F2 177.8(4) . . . . ?
F3 C28 C29 C30 179.5(4) . . . . ?
C27 C28 C29 C30 -1.2(7) . . . . ?
F1 C30 C29 F2 -1.4(6) . . . . ?
C25 C30 C29 F2 179.5(4) . . . . ?
F1 C30 C29 C28 177.6(4) . . . . ?
C25 C30 C29 C28 -1.5(7) . . . . ?
C6 P1 C7 C12 86.1(4) . . . . ?
C13 P1 C7 C12 -166.9(3) . . . . ?
Ni1 P1 C7 C12 -39.9(4) . . . . ?
C6 P1 C7 C8 -41.0(3) . . . . ?
C13 P1 C7 C8 66.0(4) . . . . ?
Ni1 P1 C7 C8 -167.0(3) . . . . ?
C4 C3 C2 C1 0.7(6) . . . . ?
C6 C1 C2 C3 -2.2(6) . . . . ?
S1 C1 C2 C3 178.1(3) . . . . ?
C24 C19 C20 F10 -175.1(3) . . . . ?
B1 C19 C20 F10 -0.8(5) . . . . ?
C24 C19 C20 C21 1.6(6) . . . . ?
B1 C19 C20 C21 175.9(4) . . . . ?
F6 C24 C23 F7 2.1(6) . . . . ?
C19 C24 C23 F7 -179.9(4) . . . . ?
F6 C24 C23 C22 -177.2(4) . . . . ?
C19 C24 C23 C22 0.9(7) . . . . ?
F10 C20 C21 F9 -1.9(6) . . . . ?
C19 C20 C21 F9 -178.7(4) . . . . ?
F10 C20 C21 C22 175.9(4) . . . . ?
C19 C20 C21 C22 -0.9(6) . . . . ?
F15 C32 C31 C36 -176.5(4) . . . . ?
C33 C32 C31 C36 3.2(6) . . . . ?
F15 C32 C31 B1 0.3(6) . . . . ?
C33 C32 C31 B1 179.9(4) . . . . ?
F7 C23 C22 F8 -0.1(7) . . . . ?
C24 C23 C22 F8 179.1(4) . . . . ?
F7 C23 C22 C21 -179.2(4) . . . . ?
C24 C23 C22 C21 0.0(7) . . . . ?
F9 C21 C22 F8 -1.3(7) . . . . ?
C20 C21 C22 F8 -179.2(4) . . . . ?
F9 C21 C22 C23 177.8(4) . . . . ?
C20 C21 C22 C23 0.0(7) . . . . ?
F15 C32 C33 F14 -2.1(7) . . . . ?
C31 C32 C33 F14 178.2(4) . . . . ?
F15 C32 C33 C34 177.1(4) . . . . ?
C31 C32 C33 C34 -2.5(7) . . . . ?
C32 C31 C36 F11 178.9(3) . . . . ?
B1 C31 C36 F11 2.0(5) . . . . ?
C32 C31 C36 C35 -1.6(6) . . . . ?
B1 C31 C36 C35 -178.6(4) . . . . ?
C12 C7 C8 C9 55.5(5) . . . . ?
P1 C7 C8 C9 -176.8(3) . . . . ?
C30 C25 C26 F5 -179.7(3) . . . . ?
B1 C25 C26 F5 0.2(5) . . . . ?
C30 C25 C26 C27 -3.5(6) . . . . ?
B1 C25 C26 C27 176.5(4) . . . . ?
C15 C14 C13 C18 -57.1(7) . . . . ?
C15 C14 C13 P1 177.0(5) . . . . ?
C6 P1 C13 C14 -60.9(4) . . . . ?
C7 P1 C13 C14 -172.5(4) . . . . ?
Ni1 P1 C13 C14 60.6(4) . . . . ?
C6 P1 C13 C18 174.3(4) . . . . ?
C7 P1 C13 C18 62.7(4) . . . . ?
Ni1 P1 C13 C18 -64.2(4) . . . . ?
S1 O3 B1 C19 -45.2(4) . . . . ?
S1 O3 B1 C25 79.4(4) . . . . ?
S1 O3 B1 C31 -167.9(3) . . . . ?
C24 C19 B1 O3 108.6(4) . . . . ?
C20 C19 B1 O3 -65.0(4) . . . . ?
C24 C19 B1 C25 -14.6(5) . . . . ?
C20 C19 B1 C25 171.8(3) . . . . ?
C24 C19 B1 C31 -138.1(4) . . . . ?
C20 C19 B1 C31 48.3(5) . . . . ?
C30 C25 B1 O3 -0.4(5) . . . . ?
C26 C25 B1 O3 179.6(3) . . . . ?
C30 C25 B1 C19 119.6(4) . . . . ?
C26 C25 B1 C19 -60.4(4) . . . . ?
C30 C25 B1 C31 -111.1(4) . . . . ?
C26 C25 B1 C31 68.9(4) . . . . ?
C36 C31 B1 O3 -52.5(4) . . . . ?
C32 C31 B1 O3 130.9(4) . . . . ?
C36 C31 B1 C19 -167.8(3) . . . . ?
C32 C31 B1 C19 15.6(5) . . . . ?
C36 C31 B1 C25 64.5(4) . . . . ?
C32 C31 B1 C25 -112.0(4) . . . . ?
C3 C4 C5 C6 -2.0(7) . . . . ?
C1 C6 C5 C4 0.6(6) . . . . ?
P1 C6 C5 C4 176.8(4) . . . . ?
F11 C36 C35 F12 1.1(6) . . . . ?
C31 C36 C35 F12 -178.4(4) . . . . ?
F11 C36 C35 C34 178.9(4) . . . . ?
C31 C36 C35 C34 -0.6(7) . . . . ?
F14 C33 C34 F13 -2.2(7) . . . . ?
C32 C33 C34 F13 178.5(4) . . . . ?
F14 C33 C34 C35 179.3(5) . . . . ?
C32 C33 C34 C35 0.1(7) . . . . ?
F12 C35 C34 C33 179.2(5) . . . . ?
C36 C35 C34 C33 1.4(7) . . . . ?
F12 C35 C34 F13 0.7(7) . . . . ?
C36 C35 C34 F13 -177.1(4) . . . . ?
C14 C13 C18 C17 57.0(6) . . . . ?
P1 C13 C18 C17 -178.2(4) . . . . ?
C15 C16 C17 C18 55.9(8) . . . . ?
C13 C18 C17 C16 -56.6(7) . . . . ?
C17 C16 C15 C14 -54.8(7) . . . . ?
C13 C14 C15 C16 55.8(8) . . . . ?
C41 C40 C45 C44 0.0(11) . . . . ?
C46 C40 C45 C44 179.7(8) . . . . ?
C11 C10 C9 C8 54.3(7) . . . . ?
C7 C8 C9 C10 -54.5(7) . . . . ?
C8 C7 C12 C11 -57.8(6) . . . . ?
P1 C7 C12 C11 171.3(4) . . . . ?
C42 C43 C44 C45 2.9(14) . . . . ?
C40 C45 C44 C43 -0.9(13) . . . . ?
C9 C10 C11 C12 -56.3(6) . . . . ?
C7 C12 C11 C10 58.4(6) . . . . ?
C45 C40 C41 C42 -1.1(11) . . . . ?
C46 C40 C41 C42 179.2(8) . . . . ?
Ni1 C39 C38 C37 -46.3(8) . . . . ?
Ni1 C37 C38 C39 48.1(9) . . . . ?
C44 C43 C42 C41 -4.0(13) . . . . ?
C40 C41 C42 C43 3.2(13) . . . . ?
F3 C28 C27 F4 -0.4(7) . . . . ?
C29 C28 C27 F4 -179.8(4) . . . . ?
F3 C28 C27 C26 -179.2(4) . . . . ?
C29 C28 C27 C26 1.4(7) . . . . ?
F5 C26 C27 F4 -1.4(6) . . . . ?
C25 C26 C27 F4 -177.7(4) . . . . ?
F5 C26 C27 C28 177.4(4) . . . . ?
C25 C26 C27 C28 1.1(7) . . . . ?

_refine_diff_density_max         0.285
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.039

_shelxl_version_number           2013-4


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Toluene/Hexane'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
