#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:19:05 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178503 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/50/4065062.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4065062
loop_
_publ_author_name
'Salah, Abderrahmen B.'
'Offenstein, Caroline'
'Zargarian, Davit'
_publ_section_title
;
 Hydroamination and Alcoholysis of Acrylonitrile Promoted by the Pincer
 Complex {\kP,\kC,\kP-2,6-(Ph2PO)2C6H3}Ni(OSO2CF3)
;
_journal_issue                   20
_journal_name_full               Organometallics
_journal_page_first              5352
_journal_paper_doi               10.1021/om200549p
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C32 H26 N Ni O2 P2, 0.5(C6 H14), C F3 O3 S'
_chemical_formula_sum            'C36 H33 F3 N Ni O5 P2 S'
_chemical_formula_weight         769.34
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                96.3850(10)
_cell_angle_beta                 105.1370(10)
_cell_angle_gamma                93.290(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6077(3)
_cell_length_b                   14.2378(4)
_cell_length_c                   15.1147(5)
_cell_measurement_reflns_used    14944
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      71.77
_cell_measurement_theta_min      3.06
_cell_volume                     1769.79(10)
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, 2009)'
_computing_data_collection       'SMART v5.059 (Bruker, 1999)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Bruker Smart 2000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0781
_diffrn_reflns_av_sigmaI/netI    0.0469
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21999
_diffrn_reflns_theta_full        72.14
_diffrn_reflns_theta_max         72.14
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    2.705
_exptl_absorpt_correction_T_max  0.6417
_exptl_absorpt_correction_T_min  0.5876
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.191
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         6670
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0631
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1240P)²+1.6976P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1771
_reflns_number_gt                6089
_reflns_number_total             6670
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200549p_si_001.cif
_cod_data_source_block           sala10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4065062
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ni1 Ni 0.21995(5) 0.20826(3) 0.34153(3) 0.01779(16) Uani 1 1 d .
P1 P 0.11010(8) 0.07991(4) 0.37494(4) 0.01873(17) Uani 1 1 d .
P2 P 0.33329(8) 0.35102(4) 0.34985(4) 0.01998(18) Uani 1 1 d .
O2 O 0.3359(2) 0.40543(13) 0.45154(13) 0.0249(4) Uani 1 1 d .
N1 N 0.2234(3) 0.16301(16) 0.21964(16) 0.0234(5) Uani 1 1 d .
O1 O 0.0821(2) 0.10685(13) 0.47727(13) 0.0238(4) Uani 1 1 d .
C1 C 0.2091(3) 0.25464(18) 0.46135(17) 0.0196(5) Uani 1 1 d .
C2 C 0.1408(3) 0.19997(18) 0.51488(17) 0.0208(5) Uani 1 1 d .
C6 C 0.2674(3) 0.34745(18) 0.50229(18) 0.0209(5) Uani 1 1 d .
C7 C 0.2199(3) 0.13986(19) 0.14444(19) 0.0243(6) Uani 1 1 d .
C3 C 0.1283(4) 0.2328(2) 0.60212(19) 0.0292(6) Uani 1 1 d .
H3 H 0.0792 0.1932 0.6357 0.035 Uiso 1 1 calc R
C32 C 0.6621(3) 0.3610(2) 0.4368(2) 0.0292(6) Uani 1 1 d .
H32 H 0.6305 0.3529 0.4913 0.035 Uiso 1 1 calc R
C11 C -0.0921(3) 0.04073(19) 0.30543(18) 0.0230(5) Uani 1 1 d .
C21 C 0.2281(3) -0.02038(18) 0.38842(17) 0.0214(5) Uani 1 1 d .
C46 C 0.1192(3) 0.3974(2) 0.1918(2) 0.0276(6) Uani 1 1 d .
H46 H 0.0817 0.3320 0.1793 0.033 Uiso 1 1 calc R
C22 C 0.2819(3) -0.0514(2) 0.47496(18) 0.0253(5) Uani 1 1 d .
H22 H 0.2527 -0.0215 0.5269 0.030 Uiso 1 1 calc R
C25 C 0.3695(4) -0.1392(2) 0.3229(2) 0.0308(6) Uani 1 1 d .
H25 H 0.3993 -0.1692 0.2712 0.037 Uiso 1 1 calc R
C23 C 0.3789(4) -0.1266(2) 0.4842(2) 0.0303(6) Uani 1 1 d .
H23 H 0.4157 -0.1482 0.5427 0.036 Uiso 1 1 calc R
C26 C 0.2730(4) -0.0641(2) 0.31280(19) 0.0277(6) Uani 1 1 d .
H26 H 0.2375 -0.0425 0.2542 0.033 Uiso 1 1 calc R
C31 C 0.5450(3) 0.36234(18) 0.35352(19) 0.0234(5) Uani 1 1 d .
C41 C 0.2416(3) 0.43068(19) 0.27064(19) 0.0243(5) Uani 1 1 d .
C5 C 0.2593(3) 0.3836(2) 0.58962(19) 0.0270(6) Uani 1 1 d .
H5 H 0.3004 0.4470 0.6150 0.032 Uiso 1 1 calc R
C35 C 0.7556(4) 0.3815(2) 0.2768(2) 0.0369(7) Uani 1 1 d .
H35 H 0.7882 0.3876 0.2221 0.044 Uiso 1 1 calc R
C36 C 0.5918(4) 0.3714(2) 0.2730(2) 0.0307(6) Uani 1 1 d .
H36 H 0.5124 0.3707 0.2159 0.037 Uiso 1 1 calc R
C24 C 0.4223(4) -0.1703(2) 0.4085(2) 0.0315(6) Uani 1 1 d .
H24 H 0.4884 -0.2216 0.4154 0.038 Uiso 1 1 calc R
C15 C -0.2968(4) -0.0683(2) 0.1972(2) 0.0411(8) Uani 1 1 d .
H15 H -0.3267 -0.1269 0.1578 0.049 Uiso 1 1 calc R
C4 C 0.1898(4) 0.3256(2) 0.63946(19) 0.0327(6) Uani 1 1 d .
H4 H 0.1840 0.3494 0.6997 0.039 Uiso 1 1 calc R
C16 C -0.1361(4) -0.0443(2) 0.2473(2) 0.0318(6) Uani 1 1 d .
H16 H -0.0565 -0.0864 0.2415 0.038 Uiso 1 1 calc R
C45 C 0.0510(4) 0.4595(2) 0.1307(2) 0.0372(7) Uani 1 1 d .
H45 H -0.0335 0.4367 0.0768 0.045 Uiso 1 1 calc R
C34 C 0.8701(4) 0.3827(2) 0.3598(3) 0.0396(7) Uani 1 1 d .
H34 H 0.9814 0.3912 0.3622 0.047 Uiso 1 1 calc R
C8 C 0.2174(4) 0.1118(2) 0.0485(2) 0.0365(7) Uani 1 1 d .
H8A H 0.1406 0.1475 0.0085 0.055 Uiso 1 1 calc R
H8B H 0.1844 0.0437 0.0318 0.055 Uiso 1 1 calc R
H8C H 0.3256 0.1253 0.0406 0.055 Uiso 1 1 calc R
C33 C 0.8252(4) 0.3717(2) 0.4400(3) 0.0379(7) Uani 1 1 d .
H33 H 0.9053 0.3714 0.4967 0.045 Uiso 1 1 calc R
C13 C -0.3690(4) 0.0797(3) 0.2613(2) 0.0407(8) Uani 1 1 d .
H13 H -0.4486 0.1222 0.2658 0.049 Uiso 1 1 calc R
C44 C 0.1070(5) 0.5547(2) 0.1489(3) 0.0434(8) Uani 1 1 d .
H44 H 0.0609 0.5973 0.1072 0.052 Uiso 1 1 calc R
C12 C -0.2089(4) 0.1038(2) 0.3111(2) 0.0325(6) Uani 1 1 d .
H12 H -0.1787 0.1633 0.3491 0.039 Uiso 1 1 calc R
C14 C -0.4121(4) -0.0070(3) 0.2048(2) 0.0410(8) Uani 1 1 d .
H14 H -0.5218 -0.0240 0.1713 0.049 Uiso 1 1 calc R
C43 C 0.2304(5) 0.5883(2) 0.2277(3) 0.0505(10) Uani 1 1 d .
H43 H 0.2686 0.6536 0.2396 0.061 Uiso 1 1 calc R
S1 S 0.79507(10) 0.19445(5) -0.04993(5) 0.0333(2) Uani 1 1 d .
F2 F 0.6008(3) 0.09594(19) 0.02007(16) 0.0548(6) Uani 1 1 d .
O5 O 0.9329(4) 0.26134(19) -0.0063(2) 0.0560(7) Uani 1 1 d .
F3 F 0.6806(4) 0.2355(2) 0.09326(18) 0.0790(9) Uani 1 1 d .
C47 C 0.7264(4) 0.1625(3) 0.0476(2) 0.0394(7) Uani 1 1 d .
O4 O 0.8337(3) 0.10457(17) -0.08920(15) 0.0388(5) Uani 1 1 d .
O3 O 0.6565(3) 0.23200(19) -0.10579(17) 0.0489(6) Uani 1 1 d .
F1 F 0.8433(3) 0.1259(2) 0.10747(14) 0.0588(6) Uani 1 1 d .
C42 C 0.2976(4) 0.5271(2) 0.2888(2) 0.0388(7) Uani 1 1 d .
H42 H 0.3815 0.5502 0.3428 0.047 Uiso 1 1 calc R
C51 C 0.2771(11) 0.3188(6) 0.9193(7) 0.141(3) Uiso 1 1 d D
H51A H 0.2102 0.2892 0.8586 0.212 Uiso 1 1 calc R
H51B H 0.2077 0.3343 0.9600 0.212 Uiso 1 1 calc R
H51C H 0.3536 0.2746 0.9463 0.212 Uiso 1 1 calc R
C52 C 0.3708(11) 0.4101(6) 0.9083(5) 0.125(3) Uiso 1 1 d D
H52A H 0.2959 0.4538 0.8768 0.149 Uiso 1 1 calc R
H52B H 0.4489 0.3954 0.8720 0.149 Uiso 1 1 calc R
C53 C 0.4594(14) 0.4545(7) 1.0077(6) 0.174(5) Uiso 1 1 d D
H53A H 0.3825 0.4670 1.0453 0.209 Uiso 1 1 calc R
H53B H 0.5396 0.4130 1.0383 0.209 Uiso 1 1 calc R
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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'
P P 0.2955 0.4335 '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'
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
C1 Ni1 N1 177.97(10) .
C1 Ni1 P1 81.42(8) .
N1 Ni1 P1 98.52(7) .
C1 Ni1 P2 81.94(8) .
N1 Ni1 P2 98.17(7) .
P1 Ni1 P2 163.28(3) .
O1 P1 C21 103.38(11) .
O1 P1 C11 101.97(11) .
C21 P1 C11 109.43(12) .
O1 P1 Ni1 106.49(7) .
C21 P1 Ni1 117.66(9) .
C11 P1 Ni1 115.82(9) .
O2 P2 C41 103.96(11) .
O2 P2 C31 101.60(11) .
C41 P2 C31 104.90(13) .
O2 P2 Ni1 106.17(7) .
C41 P2 Ni1 120.56(9) .
C31 P2 Ni1 117.25(9) .
C6 O2 P2 112.19(16) .
C7 N1 Ni1 176.0(2) .
C2 O1 P1 111.99(16) .
C2 C1 C6 115.2(2) .
C2 C1 Ni1 122.7(2) .
C6 C1 Ni1 122.0(2) .
C3 C2 O1 118.8(2) .
C3 C2 C1 123.9(2) .
O1 C2 C1 117.3(2) .
C5 C6 O2 119.1(2) .
C5 C6 C1 123.2(3) .
O2 C6 C1 117.7(2) .
N1 C7 C8 179.0(3) .
C2 C3 C4 118.2(3) .
C2 C3 H3 120.9 .
C4 C3 H3 120.9 .
C33 C32 C31 120.0(3) .
C33 C32 H32 120.0 .
C31 C32 H32 120.0 .
C16 C11 C12 119.6(3) .
C16 C11 P1 124.8(2) .
C12 C11 P1 115.6(2) .
C26 C21 C22 120.0(2) .
C26 C21 P1 119.4(2) .
C22 C21 P1 120.5(2) .
C41 C46 C45 120.2(3) .
C41 C46 H46 119.9 .
C45 C46 H46 119.9 .
C23 C22 C21 119.3(3) .
C23 C22 H22 120.4 .
C21 C22 H22 120.4 .
C24 C25 C26 120.0(3) .
C24 C25 H25 120.0 .
C26 C25 H25 120.0 .
C24 C23 C22 120.5(3) .
C24 C23 H23 119.7 .
C22 C23 H23 119.7 .
C25 C26 C21 120.2(3) .
C25 C26 H26 119.9 .
C21 C26 H26 119.9 .
C36 C31 C32 119.8(3) .
C36 C31 P2 120.1(2) .
C32 C31 P2 120.0(2) .
C46 C41 C42 119.9(3) .
C46 C41 P2 120.8(2) .
C42 C41 P2 119.3(2) .
C6 C5 C4 118.8(3) .
C6 C5 H5 120.6 .
C4 C5 H5 120.6 .
C34 C35 C36 119.9(3) .
C34 C35 H35 120.1 .
C36 C35 H35 120.1 .
C31 C36 C35 119.7(3) .
C31 C36 H36 120.1 .
C35 C36 H36 120.1 .
C25 C24 C23 120.1(3) .
C25 C24 H24 119.9 .
C23 C24 H24 119.9 .
C14 C15 C16 120.0(3) .
C14 C15 H15 120.0 .
C16 C15 H15 120.0 .
C5 C4 C3 120.7(3) .
C5 C4 H4 119.6 .
C3 C4 H4 119.6 .
C11 C16 C15 120.2(3) .
C11 C16 H16 119.9 .
C15 C16 H16 119.9 .
C44 C45 C46 119.6(3) .
C44 C45 H45 120.2 .
C46 C45 H45 120.2 .
C35 C34 C33 121.0(3) .
C35 C34 H34 119.5 .
C33 C34 H34 119.5 .
C7 C8 H8A 109.5 .
C7 C8 H8B 109.5 .
H8A C8 H8B 109.5 .
C7 C8 H8C 109.5 .
H8A C8 H8C 109.5 .
H8B C8 H8C 109.5 .
C34 C33 C32 119.5(3) .
C34 C33 H33 120.2 .
C32 C33 H33 120.2 .
C12 C13 C14 119.7(3) .
C12 C13 H13 120.2 .
C14 C13 H13 120.2 .
C45 C44 C43 120.3(3) .
C45 C44 H44 119.9 .
C43 C44 H44 119.9 .
C13 C12 C11 120.1(3) .
C13 C12 H12 119.9 .
C11 C12 H12 119.9 .
C15 C14 C13 120.4(3) .
C15 C14 H14 119.8 .
C13 C14 H14 119.8 .
C42 C43 C44 120.3(3) .
C42 C43 H43 119.9 .
C44 C43 H43 119.9 .
O3 S1 O5 116.30(17) .
O3 S1 O4 114.90(15) .
O5 S1 O4 114.55(17) .
O3 S1 C47 103.20(16) .
O5 S1 C47 102.74(17) .
O4 S1 C47 102.40(15) .
F3 C47 F1 107.7(3) .
F3 C47 F2 107.4(3) .
F1 C47 F2 106.6(3) .
F3 C47 S1 112.7(3) .
F1 C47 S1 110.9(2) .
F2 C47 S1 111.3(2) .
C43 C42 C41 119.7(3) .
C43 C42 H42 120.2 .
C41 C42 H42 120.2 .
C52 C51 H51A 109.5 .
C52 C51 H51B 109.5 .
H51A C51 H51B 109.5 .
C52 C51 H51C 109.5 .
H51A C51 H51C 109.5 .
H51B C51 H51C 109.5 .
C51 C52 C53 104.9(5) .
C51 C52 H52A 110.8 .
C53 C52 H52A 110.8 .
C51 C52 H52B 110.8 .
C53 C52 H52B 110.8 .
H52A C52 H52B 108.8 .
C53 C53 C52 102.3(9) 2_667
C53 C53 H53A 111.3 2_667
C52 C53 H53A 111.3 .
C53 C53 H53B 111.3 2_667
C52 C53 H53B 111.3 .
H53A C53 H53B 109.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ni1 C1 1.885(3) .
Ni1 N1 1.891(2) .
Ni1 P1 2.1782(7) .
Ni1 P2 2.1796(7) .
P1 O1 1.6343(19) .
P1 C21 1.799(3) .
P1 C11 1.802(3) .
P2 O2 1.6366(19) .
P2 C41 1.804(3) .
P2 C31 1.806(3) .
O2 C6 1.392(3) .
N1 C7 1.140(4) .
O1 C2 1.393(3) .
C1 C2 1.394(4) .
C1 C6 1.400(4) .
C2 C3 1.382(4) .
C6 C5 1.384(4) .
C7 C8 1.455(4) .
C3 C4 1.394(4) .
C3 H3 0.9500 .
C32 C33 1.391(4) .
C32 C31 1.395(4) .
C32 H32 0.9500 .
C11 C16 1.385(4) .
C11 C12 1.399(4) .
C21 C26 1.394(4) .
C21 C22 1.399(4) .
C46 C41 1.384(4) .
C46 C45 1.392(4) .
C46 H46 0.9500 .
C22 C23 1.392(4) .
C22 H22 0.9500 .
C25 C24 1.385(4) .
C25 C26 1.389(4) .
C25 H25 0.9500 .
C23 C24 1.388(4) .
C23 H23 0.9500 .
C26 H26 0.9500 .
C31 C36 1.394(4) .
C41 C42 1.401(4) .
C5 C4 1.387(4) .
C5 H5 0.9500 .
C35 C34 1.376(5) .
C35 C36 1.395(4) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C24 H24 0.9500 .
C15 C14 1.378(5) .
C15 C16 1.395(4) .
C15 H15 0.9500 .
C4 H4 0.9500 .
C16 H16 0.9500 .
C45 C44 1.385(5) .
C45 H45 0.9500 .
C34 C33 1.386(5) .
C34 H34 0.9500 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C33 H33 0.9500 .
C13 C12 1.388(4) .
C13 C14 1.393(5) .
C13 H13 0.9500 .
C44 C43 1.389(5) .
C44 H44 0.9500 .
C12 H12 0.9500 .
C14 H14 0.9500 .
C43 C42 1.379(5) .
C43 H43 0.9500 .
S1 O3 1.438(2) .
S1 O5 1.440(3) .
S1 O4 1.443(2) .
S1 C47 1.817(4) .
F2 C47 1.341(4) .
F3 C47 1.320(4) .
C47 F1 1.339(4) .
C42 H42 0.9500 .
C51 C52 1.5393(10) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C52 C53 1.5403(10) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
C53 C53 1.507(19) 2_667
C53 H53A 0.9900 .
C53 H53B 0.9900 .
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_4
C1 Ni1 P1 O1 2.48(10) .
N1 Ni1 P1 O1 -175.47(10) .
P2 Ni1 P1 O1 8.27(14) .
C1 Ni1 P1 C21 -112.83(12) .
N1 Ni1 P1 C21 69.22(12) .
P2 Ni1 P1 C21 -107.05(14) .
C1 Ni1 P1 C11 115.03(13) .
N1 Ni1 P1 C11 -62.92(12) .
P2 Ni1 P1 C11 120.82(14) .
C1 Ni1 P2 O2 -0.13(10) .
N1 Ni1 P2 O2 177.82(10) .
P1 Ni1 P2 O2 -5.91(14) .
C1 Ni1 P2 C41 -117.72(13) .
N1 Ni1 P2 C41 60.24(13) .
P1 Ni1 P2 C41 -123.49(14) .
C1 Ni1 P2 C31 112.50(13) .
N1 Ni1 P2 C31 -69.55(13) .
P1 Ni1 P2 C31 106.72(14) .
C41 P2 O2 C6 128.11(18) .
C31 P2 O2 C6 -123.14(18) .
Ni1 P2 O2 C6 -0.04(18) .
C21 P1 O1 C2 122.07(18) .
C11 P1 O1 C2 -124.35(18) .
Ni1 P1 O1 C2 -2.54(18) .
P1 Ni1 C1 C2 -2.3(2) .
P2 Ni1 C1 C2 179.3(2) .
P1 Ni1 C1 C6 178.6(2) .
P2 Ni1 C1 C6 0.3(2) .
P1 O1 C2 C3 -178.9(2) .
P1 O1 C2 C1 1.1(3) .
C6 C1 C2 C3 0.4(4) .
Ni1 C1 C2 C3 -178.6(2) .
C6 C1 C2 O1 -179.6(2) .
Ni1 C1 C2 O1 1.4(3) .
P2 O2 C6 C5 -179.4(2) .
P2 O2 C6 C1 0.3(3) .
C2 C1 C6 C5 0.1(4) .
Ni1 C1 C6 C5 179.2(2) .
C2 C1 C6 O2 -179.5(2) .
Ni1 C1 C6 O2 -0.4(3) .
O1 C2 C3 C4 179.0(3) .
C1 C2 C3 C4 -1.0(4) .
O1 P1 C11 C16 -128.4(2) .
C21 P1 C11 C16 -19.4(3) .
Ni1 P1 C11 C16 116.5(2) .
O1 P1 C11 C12 53.1(2) .
C21 P1 C11 C12 162.1(2) .
Ni1 P1 C11 C12 -62.1(2) .
O1 P1 C21 C26 178.8(2) .
C11 P1 C21 C26 70.8(2) .
Ni1 P1 C21 C26 -64.2(2) .
O1 P1 C21 C22 -4.5(2) .
C11 P1 C21 C22 -112.6(2) .
Ni1 P1 C21 C22 112.5(2) .
C26 C21 C22 C23 -0.6(4) .
P1 C21 C22 C23 -177.2(2) .
C21 C22 C23 C24 0.2(4) .
C24 C25 C26 C21 -0.5(5) .
C22 C21 C26 C25 0.8(4) .
P1 C21 C26 C25 177.4(2) .
C33 C32 C31 C36 2.0(4) .
C33 C32 C31 P2 -178.7(2) .
O2 P2 C31 C36 -147.0(2) .
C41 P2 C31 C36 -38.9(3) .
Ni1 P2 C31 C36 97.9(2) .
O2 P2 C31 C32 33.7(2) .
C41 P2 C31 C32 141.7(2) .
Ni1 P2 C31 C32 -81.5(2) .
C45 C46 C41 C42 -0.4(5) .
C45 C46 C41 P2 -179.2(2) .
O2 P2 C41 C46 -132.8(2) .
C31 P2 C41 C46 120.9(2) .
Ni1 P2 C41 C46 -14.1(3) .
O2 P2 C41 C42 48.4(3) .
C31 P2 C41 C42 -57.9(3) .
Ni1 P2 C41 C42 167.1(2) .
O2 C6 C5 C4 179.5(3) .
C1 C6 C5 C4 -0.1(4) .
C32 C31 C36 C35 -1.6(4) .
P2 C31 C36 C35 179.1(2) .
C34 C35 C36 C31 -0.1(5) .
C26 C25 C24 C23 0.1(5) .
C22 C23 C24 C25 0.1(5) .
C6 C5 C4 C3 -0.4(5) .
C2 C3 C4 C5 0.9(5) .
C12 C11 C16 C15 -2.2(4) .
P1 C11 C16 C15 179.3(2) .
C14 C15 C16 C11 0.5(5) .
C41 C46 C45 C44 0.5(5) .
C36 C35 C34 C33 1.5(5) .
C35 C34 C33 C32 -1.2(5) .
C31 C32 C33 C34 -0.6(5) .
C46 C45 C44 C43 -0.1(6) .
C14 C13 C12 C11 -0.9(5) .
C16 C11 C12 C13 2.4(4) .
P1 C11 C12 C13 -179.0(2) .
C16 C15 C14 C13 1.0(5) .
C12 C13 C14 C15 -0.8(5) .
C45 C44 C43 C42 -0.3(7) .
O3 S1 C47 F3 -59.0(3) .
O5 S1 C47 F3 62.3(3) .
O4 S1 C47 F3 -178.6(3) .
O3 S1 C47 F1 -179.9(3) .
O5 S1 C47 F1 -58.6(3) .
O4 S1 C47 F1 60.5(3) .
O3 S1 C47 F2 61.7(3) .
O5 S1 C47 F2 -177.0(2) .
O4 S1 C47 F2 -57.9(3) .
C44 C43 C42 C41 0.4(6) .
C46 C41 C42 C43 -0.1(5) .
P2 C41 C42 C43 178.8(3) .
C51 C52 C53 C53 -177.0(11) 2_667
