# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication 
#  deposited with the CCDC, and may include chemical, crystal,   
#  experimental, refinement, atomic coordinates, 
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted. 
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#  fide research purposes only. It may contain copyright material 
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data_l0149a
_database_code_depnum_ccdc_archive 'CCDC 861127'
#TrackingRef '- deposit.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H29 Cl N P Pd'
_chemical_formula_sum            'C16 H29 Cl N P Pd'
_chemical_formula_weight         408.22

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   10.0545(3)
_cell_length_b                   15.8268(5)
_cell_length_c                   11.3903(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.6010(10)
_cell_angle_gamma                90.00
_cell_volume                     1811.84(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      27.45

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    1.252
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   SADABS-2008/1

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49119
_diffrn_reflns_av_R_equivalents  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0105
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         27.52
_reflns_number_total             4161
_reflns_number_gt                3706
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       Apex2
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_reduction        'SAINT V7.68A, Sadabs'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0168P)^2^+1.9751P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4161
_refine_ls_number_parameters     189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0263
_refine_ls_R_factor_gt           0.0206
_refine_ls_wR_factor_ref         0.0508
_refine_ls_wR_factor_gt          0.0475
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.364733(14) 0.232834(9) 0.081137(13) 0.02004(5) Uani 1 1 d . . .
Cl1 Cl 0.13137(5) 0.20485(3) 0.06356(5) 0.02786(11) Uani 1 1 d . . .
P1 P 0.58156(5) 0.24362(3) 0.12126(4) 0.01934(10) Uani 1 1 d . . .
N1 N 0.35666(16) 0.35238(10) 0.18718(15) 0.0226(3) Uani 1 1 d . . .
C1 C 0.1527(3) 0.40826(17) 0.0918(3) 0.0563(8) Uani 1 1 d . . .
H1A H 0.1892 0.3940 0.0155 0.084 Uiso 1 1 calc R . .
H1B H 0.1058 0.4625 0.0861 0.084 Uiso 1 1 calc R . .
H1C H 0.0905 0.3641 0.1151 0.084 Uiso 1 1 calc R . .
C2 C 0.2635(2) 0.41479(13) 0.1817(2) 0.0295(4) Uani 1 1 d . . .
C3 C 0.2735(2) 0.48576(14) 0.2525(2) 0.0345(5) Uani 1 1 d . . .
H3 H 0.2062 0.5278 0.2477 0.041 Uiso 1 1 calc R . .
C4 C 0.3797(3) 0.49592(14) 0.3297(2) 0.0389(6) Uani 1 1 d . . .
H4 H 0.3862 0.5442 0.3791 0.047 Uiso 1 1 calc R . .
C5 C 0.4763(2) 0.43432(14) 0.33347(19) 0.0326(5) Uani 1 1 d . . .
H5 H 0.5515 0.4397 0.3853 0.039 Uiso 1 1 calc R . .
C6 C 0.4629(2) 0.36427(12) 0.26089(17) 0.0234(4) Uani 1 1 d . . .
C7 C 0.5720(2) 0.29986(13) 0.26156(17) 0.0260(4) Uani 1 1 d . . .
H7A H 0.5570 0.2585 0.3250 0.031 Uiso 1 1 calc R . .
H7B H 0.6581 0.3283 0.2788 0.031 Uiso 1 1 calc R . .
C8 C 0.6708(2) 0.31468(14) 0.01799(18) 0.0284(4) Uani 1 1 d . . .
C9 C 0.5938(2) 0.39851(15) 0.0123(2) 0.0353(5) Uani 1 1 d . . .
H9A H 0.6312 0.4349 -0.0481 0.053 Uiso 1 1 calc R . .
H9B H 0.6011 0.4269 0.0887 0.053 Uiso 1 1 calc R . .
H9C H 0.4999 0.3872 -0.0072 0.053 Uiso 1 1 calc R . .
C10 C 0.8154(2) 0.33350(17) 0.0554(2) 0.0426(6) Uani 1 1 d . . .
H10A H 0.8681 0.2816 0.0512 0.064 Uiso 1 1 calc R . .
H10B H 0.8185 0.3549 0.1362 0.064 Uiso 1 1 calc R . .
H10C H 0.8520 0.3760 0.0028 0.064 Uiso 1 1 calc R . .
C11 C 0.6647(3) 0.27578(18) -0.1057(2) 0.0432(6) Uani 1 1 d . . .
H11A H 0.7020 0.3157 -0.1618 0.065 Uiso 1 1 calc R . .
H11B H 0.5720 0.2636 -0.1284 0.065 Uiso 1 1 calc R . .
H11C H 0.7164 0.2233 -0.1059 0.065 Uiso 1 1 calc R . .
C12 C 0.6835(2) 0.14853(13) 0.16707(19) 0.0273(4) Uani 1 1 d . . .
C13 C 0.7966(2) 0.17135(15) 0.2556(2) 0.0355(5) Uani 1 1 d . . .
H13A H 0.7587 0.1961 0.3261 0.053 Uiso 1 1 calc R . .
H13B H 0.8565 0.2122 0.2199 0.053 Uiso 1 1 calc R . .
H13C H 0.8465 0.1202 0.2772 0.053 Uiso 1 1 calc R . .
C14 C 0.7459(2) 0.10478(16) 0.0618(2) 0.0393(5) Uani 1 1 d . . .
H14A H 0.8160 0.1408 0.0309 0.059 Uiso 1 1 calc R . .
H14B H 0.6773 0.0951 0.0005 0.059 Uiso 1 1 calc R . .
H14C H 0.7841 0.0505 0.0869 0.059 Uiso 1 1 calc R . .
C15 C 0.5883(2) 0.08682(15) 0.2263(2) 0.0376(5) Uani 1 1 d . . .
H15A H 0.6386 0.0381 0.2567 0.056 Uiso 1 1 calc R . .
H15B H 0.5207 0.0675 0.1687 0.056 Uiso 1 1 calc R . .
H15C H 0.5448 0.1155 0.2912 0.056 Uiso 1 1 calc R . .
C16 C 0.3883(2) 0.13016(12) -0.02862(19) 0.0272(4) Uani 1 1 d . . .
H16A H 0.4834 0.1195 -0.0384 0.041 Uiso 1 1 calc R . .
H16B H 0.3459 0.1421 -0.1053 0.041 Uiso 1 1 calc R . .
H16C H 0.3469 0.0803 0.0059 0.041 Uiso 1 1 calc R . .

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
Pd1 0.01751(7) 0.01891(7) 0.02355(8) -0.00285(6) -0.00201(5) -0.00056(5)
Cl1 0.0209(2) 0.0279(2) 0.0345(3) 0.0030(2) -0.00391(18) -0.00463(18)
P1 0.0167(2) 0.0219(2) 0.0194(2) -0.00335(18) 0.00024(17) 0.00111(17)
N1 0.0193(8) 0.0185(8) 0.0304(9) -0.0006(6) 0.0055(6) -0.0010(6)
C1 0.0323(13) 0.0309(13) 0.104(2) -0.0086(14) -0.0209(14) 0.0096(10)
C2 0.0243(10) 0.0210(10) 0.0436(12) 0.0033(9) 0.0093(9) 0.0007(8)
C3 0.0428(13) 0.0209(10) 0.0409(12) 0.0034(9) 0.0191(10) 0.0072(9)
C4 0.0656(17) 0.0221(10) 0.0295(11) -0.0056(9) 0.0124(11) 0.0022(10)
C5 0.0440(13) 0.0289(11) 0.0250(10) -0.0057(8) 0.0034(9) -0.0032(9)
C6 0.0265(10) 0.0222(9) 0.0219(9) -0.0019(7) 0.0072(7) -0.0018(7)
C7 0.0248(10) 0.0294(10) 0.0236(9) -0.0078(8) -0.0020(8) 0.0027(8)
C8 0.0234(10) 0.0330(11) 0.0290(10) 0.0032(8) 0.0057(8) 0.0021(8)
C9 0.0318(11) 0.0337(12) 0.0408(13) 0.0128(10) 0.0100(9) 0.0024(9)
C10 0.0242(11) 0.0482(15) 0.0556(15) 0.0126(12) 0.0050(10) -0.0048(10)
C11 0.0467(14) 0.0563(17) 0.0271(11) 0.0033(11) 0.0125(10) 0.0083(12)
C12 0.0233(10) 0.0257(10) 0.0329(11) -0.0018(8) -0.0012(8) 0.0062(8)
C13 0.0278(11) 0.0382(12) 0.0398(12) 0.0012(10) -0.0084(9) 0.0071(9)
C14 0.0353(12) 0.0360(13) 0.0467(14) -0.0098(10) 0.0005(10) 0.0128(10)
C15 0.0350(12) 0.0290(11) 0.0487(14) 0.0071(10) -0.0027(10) 0.0023(9)
C16 0.0236(9) 0.0193(9) 0.0385(11) -0.0130(8) -0.0024(8) 0.0036(7)

_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
Pd1 C16 2.0679(18) . ?
Pd1 P1 2.2216(5) . ?
Pd1 N1 2.2474(16) . ?
Pd1 Cl1 2.3906(5) . ?
P1 C7 1.834(2) . ?
P1 C8 1.874(2) . ?
P1 C12 1.886(2) . ?
N1 C6 1.354(3) . ?
N1 C2 1.361(3) . ?
C1 C2 1.495(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.385(3) . ?
C3 C4 1.373(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.376(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.497(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.533(3) . ?
C8 C9 1.537(3) . ?
C8 C11 1.538(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.534(3) . ?
C12 C15 1.537(3) . ?
C12 C13 1.542(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
C16 Pd1 P1 93.22(6) . . ?
C16 Pd1 N1 173.19(7) . . ?
P1 Pd1 N1 82.80(4) . . ?
C16 Pd1 Cl1 86.14(6) . . ?
P1 Pd1 Cl1 170.637(19) . . ?
N1 Pd1 Cl1 98.68(4) . . ?
C7 P1 C8 107.05(10) . . ?
C7 P1 C12 100.80(9) . . ?
C8 P1 C12 112.74(9) . . ?
C7 P1 Pd1 98.15(7) . . ?
C8 P1 Pd1 113.65(7) . . ?
C12 P1 Pd1 121.21(7) . . ?
C6 N1 C2 117.26(17) . . ?
C6 N1 Pd1 114.25(12) . . ?
C2 N1 Pd1 128.40(14) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 121.5(2) . . ?
N1 C2 C1 118.7(2) . . ?
C3 C2 C1 119.7(2) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 118.2(2) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
C4 C5 C6 119.4(2) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
N1 C6 C5 122.84(19) . . ?
N1 C6 C7 118.30(17) . . ?
C5 C6 C7 118.84(19) . . ?
C6 C7 P1 112.46(14) . . ?
C6 C7 H7A 109.1 . . ?
P1 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
P1 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C10 C8 C9 108.47(19) . . ?
C10 C8 C11 110.22(19) . . ?
C9 C8 C11 107.48(19) . . ?
C10 C8 P1 114.14(15) . . ?
C9 C8 P1 107.16(14) . . ?
C11 C8 P1 109.13(16) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 C15 109.25(19) . . ?
C14 C12 C13 107.86(18) . . ?
C15 C12 C13 108.60(18) . . ?
C14 C12 P1 112.02(15) . . ?
C15 C12 P1 106.75(14) . . ?
C13 C12 P1 112.28(15) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Pd1 C16 H16A 109.5 . . ?
Pd1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Pd1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
C16 Pd1 P1 C7 -157.01(10) . . . . ?
N1 Pd1 P1 C7 28.55(8) . . . . ?
C16 Pd1 P1 C8 90.28(10) . . . . ?
N1 Pd1 P1 C8 -84.16(9) . . . . ?
C16 Pd1 P1 C12 -49.06(10) . . . . ?
N1 Pd1 P1 C12 136.50(9) . . . . ?
P1 Pd1 N1 C6 -21.78(12) . . . . ?
Cl1 Pd1 N1 C6 148.89(12) . . . . ?
P1 Pd1 N1 C2 154.44(17) . . . . ?
Cl1 Pd1 N1 C2 -34.89(17) . . . . ?
C6 N1 C2 C3 -3.0(3) . . . . ?
Pd1 N1 C2 C3 -179.14(15) . . . . ?
C6 N1 C2 C1 173.4(2) . . . . ?
Pd1 N1 C2 C1 -2.8(3) . . . . ?
N1 C2 C3 C4 1.1(3) . . . . ?
C1 C2 C3 C4 -175.3(2) . . . . ?
C2 C3 C4 C5 0.8(3) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C2 N1 C6 C5 3.2(3) . . . . ?
Pd1 N1 C6 C5 179.91(16) . . . . ?
C2 N1 C6 C7 -175.21(18) . . . . ?
Pd1 N1 C6 C7 1.5(2) . . . . ?
C4 C5 C6 N1 -1.5(3) . . . . ?
C4 C5 C6 C7 177.0(2) . . . . ?
N1 C6 C7 P1 26.3(2) . . . . ?
C5 C6 C7 P1 -152.23(16) . . . . ?
C8 P1 C7 C6 79.55(16) . . . . ?
C12 P1 C7 C6 -162.41(15) . . . . ?
Pd1 P1 C7 C6 -38.34(15) . . . . ?
C7 P1 C8 C10 63.86(19) . . . . ?
C12 P1 C8 C10 -46.1(2) . . . . ?
Pd1 P1 C8 C10 171.09(15) . . . . ?
C7 P1 C8 C9 -56.25(17) . . . . ?
C12 P1 C8 C9 -166.20(15) . . . . ?
Pd1 P1 C8 C9 50.97(16) . . . . ?
C7 P1 C8 C11 -172.34(15) . . . . ?
C12 P1 C8 C11 77.72(17) . . . . ?
Pd1 P1 C8 C11 -65.11(16) . . . . ?
C7 P1 C12 C14 -161.26(16) . . . . ?
C8 P1 C12 C14 -47.46(18) . . . . ?
Pd1 P1 C12 C14 92.22(16) . . . . ?
C7 P1 C12 C15 79.20(16) . . . . ?
C8 P1 C12 C15 -167.00(15) . . . . ?
Pd1 P1 C12 C15 -27.32(17) . . . . ?
C7 P1 C12 C13 -39.71(17) . . . . ?
C8 P1 C12 C13 74.10(18) . . . . ?
Pd1 P1 C12 C13 -146.22(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.480
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.063


data_l0212a
_database_code_depnum_ccdc_archive 'CCDC 861128'
#TrackingRef '- deposit.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H30 F3 N2 O2 P Pd S'
_chemical_formula_sum            'C17 H30 F3 N2 O2 P Pd S'
_chemical_formula_weight         520.86

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8419(3)
_cell_length_b                   10.8652(3)
_cell_length_c                   11.6779(4)
_cell_angle_alpha                109.9870(15)
_cell_angle_beta                 99.6665(15)
_cell_angle_gamma                101.8868(15)
_cell_volume                     1109.16(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9437
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      27.31

_exptl_crystal_description       plate
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             532
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   TWINABS-2008/4

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36399
_diffrn_reflns_av_R_equivalents  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         27.51
_reflns_number_total             5033
_reflns_number_gt                4207
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       Apex2
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_reduction        'SAINT V7.68A, TWINABS-2008/4'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0648P)^2^+0.9704P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5033
_refine_ls_number_parameters     257
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0579
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_ref         0.1148
_refine_ls_wR_factor_gt          0.1061
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001

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
Pd1 Pd 0.68525(3) 0.70008(3) 0.28813(3) 0.01977(10) Uani 1 1 d . . .
S1 S 0.68549(10) 0.69686(11) 0.56294(10) 0.0248(2) Uani 1 1 d . . .
P1 P 0.78817(10) 0.80423(10) 0.17750(9) 0.0201(2) Uani 1 1 d . . .
F1 F 0.6732(4) 0.9059(4) 0.7559(3) 0.0635(10) Uani 1 1 d . . .
F2 F 0.4751(4) 0.8018(4) 0.6108(4) 0.0728(11) Uani 1 1 d . . .
F3 F 0.6482(4) 0.9349(3) 0.5829(3) 0.0638(10) Uani 1 1 d . . .
O1 O 0.6439(4) 0.6132(3) 0.6310(3) 0.0363(7) Uani 1 1 d . . .
O2 O 0.8357(3) 0.7618(4) 0.5882(3) 0.0395(8) Uani 1 1 d . . .
N1 N 0.8846(3) 0.6401(3) 0.3072(3) 0.0212(6) Uani 1 1 d . . .
N2 N 0.6108(4) 0.6311(4) 0.4207(3) 0.0253(7) Uani 1 1 d . . .
H2N H 0.536(5) 0.576(5) 0.408(4) 0.025(12) Uiso 1 1 d . . .
C1 C 0.7685(5) 0.4194(5) 0.3113(5) 0.0361(10) Uani 1 1 d . . .
H1A H 0.7478 0.4344 0.3935 0.054 Uiso 1 1 calc R . .
H1B H 0.7842 0.3292 0.2767 0.054 Uiso 1 1 calc R . .
H1C H 0.6871 0.4241 0.2535 0.054 Uiso 1 1 calc R . .
C2 C 0.9009(4) 0.5273(4) 0.3271(4) 0.0261(8) Uani 1 1 d . . .
C3 C 1.0358(5) 0.5081(5) 0.3535(4) 0.0331(10) Uani 1 1 d . . .
H3 H 1.0456 0.4295 0.3687 0.040 Uiso 1 1 calc R . .
C4 C 1.1556(5) 0.6027(5) 0.3576(4) 0.0337(10) Uani 1 1 d . . .
H4 H 1.2488 0.5927 0.3801 0.040 Uiso 1 1 calc R . .
C5 C 1.1383(4) 0.7117(5) 0.3288(4) 0.0301(9) Uani 1 1 d . . .
H5 H 1.2189 0.7756 0.3268 0.036 Uiso 1 1 calc R . .
C6 C 1.0018(4) 0.7274(4) 0.3025(4) 0.0235(8) Uani 1 1 d . . .
C7 C 0.9777(4) 0.8396(4) 0.2617(4) 0.0254(8) Uani 1 1 d . . .
H7A H 1.0401 0.8511 0.2056 0.031 Uiso 1 1 calc R . .
H7B H 1.0056 0.9263 0.3368 0.031 Uiso 1 1 calc R . .
C8 C 0.6074(5) 0.6458(5) -0.0617(5) 0.0397(11) Uani 1 1 d . . .
H8A H 0.5929 0.5790 -0.1473 0.060 Uiso 1 1 calc R . .
H8B H 0.5780 0.7253 -0.0661 0.060 Uiso 1 1 calc R . .
H8C H 0.5495 0.6041 -0.0169 0.060 Uiso 1 1 calc R . .
C9 C 0.8586(6) 0.7571(6) -0.0595(5) 0.0457(13) Uani 1 1 d . . .
H9A H 0.9593 0.7917 -0.0104 0.069 Uiso 1 1 calc R . .
H9B H 0.8251 0.8329 -0.0689 0.069 Uiso 1 1 calc R . .
H9C H 0.8503 0.6890 -0.1430 0.069 Uiso 1 1 calc R . .
C10 C 0.8086(5) 0.5630(5) 0.0101(5) 0.0380(11) Uani 1 1 d . . .
H10A H 0.7871 0.4962 -0.0767 0.057 Uiso 1 1 calc R . .
H10B H 0.7537 0.5231 0.0579 0.057 Uiso 1 1 calc R . .
H10C H 0.9116 0.5878 0.0499 0.057 Uiso 1 1 calc R . .
C11 C 0.7669(5) 0.6912(4) 0.0090(4) 0.0287(9) Uani 1 1 d . . .
C12 C 0.7877(5) 1.0558(4) 0.3382(4) 0.0323(9) Uani 1 1 d . . .
H12A H 0.7746 1.1464 0.3526 0.048 Uiso 1 1 calc R . .
H12B H 0.8826 1.0656 0.3885 0.048 Uiso 1 1 calc R . .
H12C H 0.7130 1.0034 0.3631 0.048 Uiso 1 1 calc R . .
C13 C 0.6345(5) 0.9787(5) 0.1194(5) 0.0377(11) Uani 1 1 d . . .
H13A H 0.5542 0.9221 0.1350 0.056 Uiso 1 1 calc R . .
H13B H 0.6319 0.9407 0.0296 0.056 Uiso 1 1 calc R . .
H13C H 0.6264 1.0720 0.1433 0.056 Uiso 1 1 calc R . .
C14 C 0.9000(5) 1.0604(4) 0.1634(4) 0.0319(9) Uani 1 1 d . . .
H14A H 0.9009 1.1566 0.1915 0.048 Uiso 1 1 calc R . .
H14B H 0.8862 1.0220 0.0718 0.048 Uiso 1 1 calc R . .
H14C H 0.9917 1.0536 0.2049 0.048 Uiso 1 1 calc R . .
C15 C 0.7766(4) 0.9805(4) 0.1979(4) 0.0259(8) Uani 1 1 d . . .
C16 C 0.4965(4) 0.7487(5) 0.2568(4) 0.0300(9) Uani 1 1 d . . .
H16A H 0.4203 0.6839 0.2684 0.045 Uiso 1 1 calc R . .
H16B H 0.4709 0.7442 0.1703 0.045 Uiso 1 1 calc R . .
H16C H 0.5079 0.8414 0.3165 0.045 Uiso 1 1 calc R . .
C17 C 0.6180(5) 0.8434(5) 0.6322(5) 0.0399(11) 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
Pd1 0.01597(15) 0.02081(16) 0.02498(16) 0.01145(12) 0.00660(10) 0.00486(10)
S1 0.0216(4) 0.0278(5) 0.0268(5) 0.0129(4) 0.0059(4) 0.0070(4)
P1 0.0174(4) 0.0202(5) 0.0239(5) 0.0110(4) 0.0057(4) 0.0035(4)
F1 0.092(3) 0.055(2) 0.0364(17) 0.0022(15) 0.0164(17) 0.0319(19)
F2 0.0461(19) 0.074(2) 0.094(3) 0.013(2) 0.0258(19) 0.0353(18)
F3 0.104(3) 0.0308(17) 0.058(2) 0.0191(16) 0.014(2) 0.0247(18)
O1 0.0429(18) 0.0358(18) 0.0307(17) 0.0188(15) 0.0041(14) 0.0064(14)
O2 0.0217(15) 0.049(2) 0.0399(18) 0.0144(16) 0.0034(13) 0.0025(14)
N1 0.0197(15) 0.0226(16) 0.0230(16) 0.0095(13) 0.0070(12) 0.0073(12)
N2 0.0202(16) 0.0287(19) 0.0271(18) 0.0145(16) 0.0054(14) 0.0019(14)
C1 0.039(2) 0.027(2) 0.049(3) 0.020(2) 0.014(2) 0.0115(19)
C2 0.032(2) 0.024(2) 0.026(2) 0.0115(17) 0.0106(16) 0.0123(17)
C3 0.041(2) 0.035(2) 0.035(2) 0.018(2) 0.0127(19) 0.024(2)
C4 0.028(2) 0.044(3) 0.038(2) 0.020(2) 0.0099(18) 0.0193(19)
C5 0.0199(18) 0.037(2) 0.037(2) 0.017(2) 0.0092(17) 0.0116(17)
C6 0.0218(18) 0.027(2) 0.0209(19) 0.0064(16) 0.0056(15) 0.0088(15)
C7 0.0164(17) 0.023(2) 0.033(2) 0.0106(17) 0.0015(15) 0.0032(14)
C8 0.034(2) 0.040(3) 0.033(2) 0.010(2) -0.0025(19) 0.001(2)
C9 0.054(3) 0.045(3) 0.036(3) 0.016(2) 0.022(2) -0.001(2)
C10 0.044(3) 0.032(3) 0.033(2) 0.004(2) 0.010(2) 0.013(2)
C11 0.033(2) 0.027(2) 0.022(2) 0.0061(17) 0.0107(17) 0.0026(17)
C12 0.039(2) 0.024(2) 0.039(2) 0.0136(19) 0.015(2) 0.0131(18)
C13 0.030(2) 0.035(3) 0.051(3) 0.024(2) 0.002(2) 0.0111(19)
C14 0.034(2) 0.023(2) 0.039(2) 0.0149(19) 0.0109(19) 0.0031(17)
C15 0.0257(19) 0.0194(19) 0.033(2) 0.0124(17) 0.0053(17) 0.0062(15)
C16 0.0182(18) 0.038(2) 0.041(2) 0.021(2) 0.0104(17) 0.0104(17)
C17 0.043(3) 0.034(3) 0.043(3) 0.011(2) 0.013(2) 0.016(2)

_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
Pd1 C16 2.042(4) . ?
Pd1 N2 2.108(3) . ?
Pd1 N1 2.191(3) . ?
Pd1 P1 2.2232(10) . ?
S1 O2 1.433(3) . ?
S1 O1 1.440(3) . ?
S1 N2 1.540(4) . ?
S1 C17 1.835(5) . ?
P1 C7 1.850(4) . ?
P1 C15 1.878(4) . ?
P1 C11 1.878(4) . ?
F1 C17 1.325(6) . ?
F2 C17 1.337(6) . ?
F3 C17 1.317(6) . ?
N1 C6 1.356(5) . ?
N1 C2 1.359(5) . ?
N2 H2N 0.81(5) . ?
C1 C2 1.499(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.386(6) . ?
C3 C4 1.377(7) . ?
C3 H3 0.9500 . ?
C4 C5 1.371(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.500(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C11 1.535(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.528(6) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.535(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 C15 1.533(6) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.530(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.537(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
C16 Pd1 N2 86.62(15) . . ?
C16 Pd1 N1 175.92(15) . . ?
N2 Pd1 N1 95.96(12) . . ?
C16 Pd1 P1 95.72(12) . . ?
N2 Pd1 P1 170.03(10) . . ?
N1 Pd1 P1 82.28(9) . . ?
O2 S1 O1 117.5(2) . . ?
O2 S1 N2 112.22(19) . . ?
O1 S1 N2 114.1(2) . . ?
O2 S1 C17 101.7(2) . . ?
O1 S1 C17 102.2(2) . . ?
N2 S1 C17 107.2(2) . . ?
C7 P1 C15 101.64(18) . . ?
C7 P1 C11 106.5(2) . . ?
C15 P1 C11 113.11(19) . . ?
C7 P1 Pd1 97.91(14) . . ?
C15 P1 Pd1 119.55(14) . . ?
C11 P1 Pd1 114.84(14) . . ?
C6 N1 C2 118.2(3) . . ?
C6 N1 Pd1 115.9(2) . . ?
C2 N1 Pd1 125.9(3) . . ?
S1 N2 Pd1 123.2(2) . . ?
S1 N2 H2N 109(3) . . ?
Pd1 N2 H2N 127(3) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 120.9(4) . . ?
N1 C2 C1 118.3(3) . . ?
C3 C2 C1 120.7(4) . . ?
C4 C3 C2 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C5 C4 C3 119.0(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 119.1(4) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
N1 C6 C5 122.2(4) . . ?
N1 C6 C7 117.3(3) . . ?
C5 C6 C7 120.5(4) . . ?
C6 C7 P1 112.3(3) . . ?
C6 C7 H7A 109.1 . . ?
P1 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
P1 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C11 C8 H8A 109.5 . . ?
C11 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C11 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C9 H9A 109.5 . . ?
C11 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C11 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 C10 109.1(4) . . ?
C9 C11 C8 110.1(4) . . ?
C10 C11 C8 107.5(4) . . ?
C9 C11 P1 114.3(3) . . ?
C10 C11 P1 107.1(3) . . ?
C8 C11 P1 108.5(3) . . ?
C15 C12 H12A 109.5 . . ?
C15 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C15 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 H13A 109.5 . . ?
C15 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C15 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 C12 109.1(4) . . ?
C13 C15 C14 108.1(4) . . ?
C12 C15 C14 108.3(3) . . ?
C13 C15 P1 112.4(3) . . ?
C12 C15 P1 106.3(3) . . ?
C14 C15 P1 112.5(3) . . ?
Pd1 C16 H16A 109.5 . . ?
Pd1 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
Pd1 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
F3 C17 F1 107.5(4) . . ?
F3 C17 F2 107.7(4) . . ?
F1 C17 F2 107.7(4) . . ?
F3 C17 S1 111.7(4) . . ?
F1 C17 S1 112.2(3) . . ?
F2 C17 S1 109.9(3) . . ?

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
C16 Pd1 P1 C7 153.52(19) . . . . ?
N1 Pd1 P1 C7 -30.06(16) . . . . ?
C16 Pd1 P1 C15 45.3(2) . . . . ?
N1 Pd1 P1 C15 -138.29(17) . . . . ?
C16 Pd1 P1 C11 -94.1(2) . . . . ?
N1 Pd1 P1 C11 82.29(18) . . . . ?
N2 Pd1 N1 C6 -141.9(3) . . . . ?
P1 Pd1 N1 C6 28.2(3) . . . . ?
N2 Pd1 N1 C2 35.9(3) . . . . ?
P1 Pd1 N1 C2 -154.0(3) . . . . ?
O2 S1 N2 Pd1 -26.5(3) . . . . ?
O1 S1 N2 Pd1 -163.3(2) . . . . ?
C17 S1 N2 Pd1 84.3(3) . . . . ?
C16 Pd1 N2 S1 -116.0(3) . . . . ?
N1 Pd1 N2 S1 67.2(2) . . . . ?
C6 N1 C2 C3 5.8(6) . . . . ?
Pd1 N1 C2 C3 -171.8(3) . . . . ?
C6 N1 C2 C1 -170.1(4) . . . . ?
Pd1 N1 C2 C1 12.2(5) . . . . ?
N1 C2 C3 C4 -1.2(7) . . . . ?
C1 C2 C3 C4 174.7(4) . . . . ?
C2 C3 C4 C5 -3.4(7) . . . . ?
C3 C4 C5 C6 3.3(7) . . . . ?
C2 N1 C6 C5 -6.1(6) . . . . ?
Pd1 N1 C6 C5 171.8(3) . . . . ?
C2 N1 C6 C7 171.2(4) . . . . ?
Pd1 N1 C6 C7 -10.9(4) . . . . ?
C4 C5 C6 N1 1.5(6) . . . . ?
C4 C5 C6 C7 -175.6(4) . . . . ?
N1 C6 C7 P1 -18.4(5) . . . . ?
C5 C6 C7 P1 158.9(3) . . . . ?
C15 P1 C7 C6 158.1(3) . . . . ?
C11 P1 C7 C6 -83.3(3) . . . . ?
Pd1 P1 C7 C6 35.7(3) . . . . ?
C7 P1 C11 C9 -63.0(4) . . . . ?
C15 P1 C11 C9 47.8(4) . . . . ?
Pd1 P1 C11 C9 -170.1(3) . . . . ?
C7 P1 C11 C10 58.0(3) . . . . ?
C15 P1 C11 C10 168.8(3) . . . . ?
Pd1 P1 C11 C10 -49.1(3) . . . . ?
C7 P1 C11 C8 173.7(3) . . . . ?
C15 P1 C11 C8 -75.5(3) . . . . ?
Pd1 P1 C11 C8 66.6(3) . . . . ?
C7 P1 C15 C13 171.5(3) . . . . ?
C11 P1 C15 C13 57.7(4) . . . . ?
Pd1 P1 C15 C13 -82.3(3) . . . . ?
C7 P1 C15 C12 -69.2(3) . . . . ?
C11 P1 C15 C12 177.0(3) . . . . ?
Pd1 P1 C15 C12 36.9(3) . . . . ?
C7 P1 C15 C14 49.2(3) . . . . ?
C11 P1 C15 C14 -64.6(3) . . . . ?
Pd1 P1 C15 C14 155.4(3) . . . . ?
O2 S1 C17 F3 57.1(4) . . . . ?
O1 S1 C17 F3 178.9(4) . . . . ?
N2 S1 C17 F3 -60.8(4) . . . . ?
O2 S1 C17 F1 -63.7(4) . . . . ?
O1 S1 C17 F1 58.2(4) . . . . ?
N2 S1 C17 F1 178.4(4) . . . . ?
O2 S1 C17 F2 176.5(4) . . . . ?
O1 S1 C17 F2 -61.6(4) . . . . ?
N2 S1 C17 F2 58.6(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
N2 H2N O1 0.81(5) 2.27(5) 3.058(5) 167(4) 2_666

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        27.51
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.736
_refine_diff_density_min         -1.027
_refine_diff_density_rms         0.137


data_l0211a
_database_code_depnum_ccdc_archive 'CCDC 861129'
#TrackingRef '- deposit.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H27 Cu F3 N2 O2 P S'
_chemical_formula_sum            'C16 H27 Cu F3 N2 O2 P S'
_chemical_formula_weight         462.97

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'
Cu Cu 0.3201 1.2651 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6306(5)
_cell_length_b                   10.8516(5)
_cell_length_c                   11.2839(5)
_cell_angle_alpha                110.4196(13)
_cell_angle_beta                 93.6403(14)
_cell_angle_gamma                117.9401(12)
_cell_volume                     1036.42(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9335
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.48

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.484
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             480
_exptl_absorpt_coefficient_mu    1.270
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   TWINABS-2008/4

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa ApexII'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38810
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_av_sigmaI/netI    0.0313
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         27.50
_reflns_number_total             4715
_reflns_number_gt                3863
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       Apex2
_computing_cell_refinement       'SAINT V7.68A'
_computing_data_reduction        'SAINT V7.68A, TWINABS-2008/4'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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^)+(0.0334P)^2^+0.2430P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4715
_refine_ls_number_parameters     247
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0650
_refine_ls_wR_factor_gt          0.0606
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.29920(2) 0.31441(2) 0.73292(2) 0.02026(7) Uani 1 1 d . . .
S1 S 0.57568(5) 0.42807(5) 0.63719(4) 0.02226(10) Uani 1 1 d . . .
P1 P 0.22492(5) 0.15168(5) 0.82322(4) 0.01738(10) Uani 1 1 d . . .
F1 F 0.46274(18) 0.20672(18) 0.39859(14) 0.0687(5) Uani 1 1 d . . .
F2 F 0.66190(16) 0.24474(18) 0.50376(16) 0.0639(4) Uani 1 1 d . . .
F3 F 0.45848(19) 0.12844(16) 0.54970(18) 0.0731(5) Uani 1 1 d . . .
O1 O 0.66557(14) 0.53123(16) 0.58337(13) 0.0311(3) Uani 1 1 d . . .
O2 O 0.64724(15) 0.44291(17) 0.75807(13) 0.0338(3) Uani 1 1 d . . .
N1 N 0.13865(15) 0.37224(16) 0.79933(14) 0.0195(3) Uani 1 1 d . . .
N2 N 0.42480(17) 0.41388(18) 0.64020(16) 0.0231(3) Uani 1 1 d . . .
H2N H 0.407(2) 0.439(2) 0.590(2) 0.021(6) Uiso 1 1 d . . .
C1 C 0.1730(2) 0.5276(2) 0.6779(2) 0.0293(4) Uani 1 1 d . . .
H1A H 0.2751 0.6034 0.7328 0.044 Uiso 1 1 calc R . .
H1B H 0.1286 0.5811 0.6562 0.044 Uiso 1 1 calc R . .
H1C H 0.1728 0.4545 0.5967 0.044 Uiso 1 1 calc R . .
C2 C 0.08538(19) 0.4422(2) 0.75113(18) 0.0226(4) Uani 1 1 d . . .
C3 C -0.0462(2) 0.4333(2) 0.7681(2) 0.0298(4) Uani 1 1 d . . .
H3 H -0.0830 0.4811 0.7322 0.036 Uiso 1 1 calc R . .
C4 C -0.1233(2) 0.3549(3) 0.8372(2) 0.0377(5) Uani 1 1 d . . .
H4 H -0.2143 0.3467 0.8484 0.045 Uiso 1 1 calc R . .
C5 C -0.0665(2) 0.2882(2) 0.8901(2) 0.0320(5) Uani 1 1 d . . .
H5 H -0.1171 0.2353 0.9395 0.038 Uiso 1 1 calc R . .
C6 C 0.06524(19) 0.2995(2) 0.87005(17) 0.0217(4) Uani 1 1 d . . .
C7 C 0.1329(2) 0.2323(2) 0.93089(17) 0.0223(4) Uani 1 1 d . . .
H7A H 0.0543 0.1498 0.9483 0.027 Uiso 1 1 calc R . .
H7B H 0.2061 0.3141 1.0161 0.027 Uiso 1 1 calc R . .
C8 C -0.0559(2) -0.0450(2) 0.6548(2) 0.0309(4) Uani 1 1 d . . .
H8A H -0.1285 -0.1458 0.5829 0.046 Uiso 1 1 calc R . .
H8B H -0.0190 0.0337 0.6210 0.046 Uiso 1 1 calc R . .
H8C H -0.1030 -0.0183 0.7233 0.046 Uiso 1 1 calc R . .
C9 C 0.0182(2) -0.1594(2) 0.7815(2) 0.0340(5) Uani 1 1 d . . .
H9A H -0.0681 -0.2593 0.7200 0.051 Uiso 1 1 calc R . .
H9B H -0.0101 -0.1131 0.8581 0.051 Uiso 1 1 calc R . .
H9C H 0.0967 -0.1745 0.8102 0.051 Uiso 1 1 calc R . .
C10 C 0.1309(2) -0.1166(2) 0.59989(19) 0.0338(5) Uani 1 1 d . . .
H10A H 0.2116 -0.1256 0.6345 0.051 Uiso 1 1 calc R . .
H10B H 0.1673 -0.0466 0.5573 0.051 Uiso 1 1 calc R . .
H10C H 0.0499 -0.2186 0.5356 0.051 Uiso 1 1 calc R . .
C11 C 0.07422(19) -0.0521(2) 0.71318(18) 0.0231(4) Uani 1 1 d . . .
C12 C 0.3122(2) 0.1183(2) 1.05153(19) 0.0318(4) Uani 1 1 d . . .
H12A H 0.2267 0.0122 1.0133 0.048 Uiso 1 1 calc R . .
H12B H 0.2832 0.1890 1.1038 0.048 Uiso 1 1 calc R . .
H12C H 0.3919 0.1260 1.1082 0.048 Uiso 1 1 calc R . .
C13 C 0.4249(2) 0.0617(2) 0.8652(2) 0.0330(5) Uani 1 1 d . . .
H13A H 0.5125 0.0840 0.9237 0.049 Uiso 1 1 calc R . .
H13B H 0.4516 0.0848 0.7907 0.049 Uiso 1 1 calc R . .
H13C H 0.3480 -0.0477 0.8326 0.049 Uiso 1 1 calc R . .
C14 C 0.4950(2) 0.3303(2) 1.00267(19) 0.0289(4) Uani 1 1 d . . .
H14A H 0.5736 0.3432 1.0651 0.043 Uiso 1 1 calc R . .
H14B H 0.4596 0.3973 1.0490 0.043 Uiso 1 1 calc R . .
H14C H 0.5339 0.3582 0.9335 0.043 Uiso 1 1 calc R . .
C15 C 0.36651(19) 0.1615(2) 0.94085(18) 0.0222(4) Uani 1 1 d . . .
C16 C 0.5374(3) 0.2418(3) 0.5162(2) 0.0425(6) 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
Cu1 0.01932(11) 0.02284(12) 0.02051(12) 0.01204(9) 0.00662(8) 0.01037(9)
S1 0.0203(2) 0.0301(2) 0.0227(2) 0.01484(19) 0.00897(17) 0.01506(19)
P1 0.0181(2) 0.0188(2) 0.0175(2) 0.00895(18) 0.00501(17) 0.01050(18)
F1 0.0698(10) 0.0666(10) 0.0380(8) -0.0057(7) 0.0032(8) 0.0339(9)
F2 0.0604(9) 0.0744(10) 0.0739(11) 0.0220(9) 0.0378(8) 0.0522(9)
F3 0.0908(12) 0.0392(8) 0.1106(14) 0.0373(9) 0.0621(11) 0.0418(9)
O1 0.0210(6) 0.0414(8) 0.0340(8) 0.0245(7) 0.0103(6) 0.0126(6)
O2 0.0315(7) 0.0567(9) 0.0315(8) 0.0268(7) 0.0130(6) 0.0303(7)
N1 0.0194(7) 0.0193(7) 0.0209(8) 0.0088(6) 0.0051(6) 0.0109(6)
N2 0.0219(8) 0.0317(9) 0.0266(9) 0.0199(8) 0.0098(6) 0.0163(7)
C1 0.0303(10) 0.0312(10) 0.0360(11) 0.0210(9) 0.0101(9) 0.0183(9)
C2 0.0236(9) 0.0204(8) 0.0227(9) 0.0075(8) 0.0030(7) 0.0124(7)
C3 0.0294(10) 0.0335(10) 0.0373(11) 0.0183(9) 0.0091(9) 0.0222(9)
C4 0.0303(11) 0.0473(13) 0.0562(14) 0.0302(12) 0.0214(10) 0.0286(10)
C5 0.0317(10) 0.0404(11) 0.0413(12) 0.0257(10) 0.0209(9) 0.0242(9)
C6 0.0234(9) 0.0237(9) 0.0221(9) 0.0096(8) 0.0072(7) 0.0154(8)
C7 0.0275(9) 0.0273(9) 0.0213(9) 0.0137(8) 0.0109(7) 0.0182(8)
C8 0.0240(9) 0.0300(10) 0.0292(10) 0.0085(9) -0.0010(8) 0.0112(8)
C9 0.0295(10) 0.0251(10) 0.0399(12) 0.0164(9) 0.0061(9) 0.0075(8)
C10 0.0360(11) 0.0293(10) 0.0254(10) 0.0030(9) 0.0056(9) 0.0158(9)
C11 0.0207(8) 0.0203(8) 0.0238(9) 0.0087(8) 0.0048(7) 0.0082(7)
C12 0.0349(10) 0.0367(11) 0.0288(11) 0.0213(9) 0.0063(9) 0.0177(9)
C13 0.0324(10) 0.0346(11) 0.0388(12) 0.0147(10) 0.0064(9) 0.0237(9)
C14 0.0242(9) 0.0272(10) 0.0279(10) 0.0110(8) -0.0009(8) 0.0098(8)
C15 0.0210(8) 0.0244(9) 0.0238(9) 0.0121(8) 0.0029(7) 0.0129(7)
C16 0.0422(13) 0.0430(13) 0.0465(14) 0.0145(11) 0.0213(11) 0.0277(11)

_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
Cu1 N2 1.9124(16) . ?
Cu1 N1 2.1694(14) . ?
Cu1 P1 2.1980(5) . ?
S1 O2 1.4372(13) . ?
S1 O1 1.4424(13) . ?
S1 N2 1.5416(15) . ?
S1 C16 1.830(2) . ?
P1 C7 1.8467(17) . ?
P1 C11 1.8736(18) . ?
P1 C15 1.8805(17) . ?
F1 C16 1.329(3) . ?
F2 C16 1.327(2) . ?
F3 C16 1.325(3) . ?
N1 C6 1.345(2) . ?
N1 C2 1.358(2) . ?
N2 H2N 0.75(2) . ?
C1 C2 1.494(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.387(3) . ?
C3 C4 1.377(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.388(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.516(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C11 1.541(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.529(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.534(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 C15 1.536(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.530(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.533(2) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 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
N2 Cu1 N1 121.13(6) . . ?
N2 Cu1 P1 151.37(5) . . ?
N1 Cu1 P1 87.48(4) . . ?
O2 S1 O1 117.10(8) . . ?
O2 S1 N2 111.56(9) . . ?
O1 S1 N2 114.59(9) . . ?
O2 S1 C16 103.32(10) . . ?
O1 S1 C16 101.64(10) . . ?
N2 S1 C16 106.86(10) . . ?
C7 P1 C11 104.57(8) . . ?
C7 P1 C15 103.64(8) . . ?
C11 P1 C15 112.20(8) . . ?
C7 P1 Cu1 97.66(6) . . ?
C11 P1 Cu1 116.29(6) . . ?
C15 P1 Cu1 119.09(6) . . ?
C6 N1 C2 118.88(15) . . ?
C6 N1 Cu1 114.02(11) . . ?
C2 N1 Cu1 125.18(12) . . ?
S1 N2 Cu1 123.20(10) . . ?
S1 N2 H2N 106.7(16) . . ?
Cu1 N2 H2N 129.1(16) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 121.24(17) . . ?
N1 C2 C1 117.51(16) . . ?
C3 C2 C1 121.24(17) . . ?
C4 C3 C2 119.63(18) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 119.13(18) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C4 C5 C6 119.17(18) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
N1 C6 C5 121.87(16) . . ?
N1 C6 C7 117.80(15) . . ?
C5 C6 C7 120.32(16) . . ?
C6 C7 P1 112.02(12) . . ?
C6 C7 H7A 109.2 . . ?
P1 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
P1 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
C11 C8 H8A 109.5 . . ?
C11 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C11 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C9 H9A 109.5 . . ?
C11 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C11 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 C10 110.10(16) . . ?
C9 C11 C8 108.63(15) . . ?
C10 C11 C8 108.05(16) . . ?
C9 C11 P1 114.81(13) . . ?
C10 C11 P1 108.16(12) . . ?
C8 C11 P1 106.84(12) . . ?
C15 C12 H12A 109.5 . . ?
C15 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C15 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 H13A 109.5 . . ?
C15 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C15 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 C14 107.76(15) . . ?
C13 C15 C12 110.48(15) . . ?
C14 C15 C12 108.51(16) . . ?
C13 C15 P1 109.94(13) . . ?
C14 C15 P1 105.31(12) . . ?
C12 C15 P1 114.50(12) . . ?
F3 C16 F2 107.58(19) . . ?
F3 C16 F1 108.1(2) . . ?
F2 C16 F1 107.40(19) . . ?
F3 C16 S1 111.80(15) . . ?
F2 C16 S1 111.12(16) . . ?
F1 C16 S1 110.69(16) . . ?

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
N2 Cu1 P1 C7 160.24(12) . . . . ?
N1 Cu1 P1 C7 -17.80(7) . . . . ?
N2 Cu1 P1 C11 -89.30(12) . . . . ?
N1 Cu1 P1 C11 92.66(7) . . . . ?
N2 Cu1 P1 C15 49.92(13) . . . . ?
N1 Cu1 P1 C15 -128.12(8) . . . . ?
N2 Cu1 N1 C6 -176.07(12) . . . . ?
P1 Cu1 N1 C6 2.83(12) . . . . ?
N2 Cu1 N1 C2 19.99(16) . . . . ?
P1 Cu1 N1 C2 -161.11(14) . . . . ?
O2 S1 N2 Cu1 -32.89(14) . . . . ?
O1 S1 N2 Cu1 -168.90(9) . . . . ?
C16 S1 N2 Cu1 79.35(13) . . . . ?
N1 Cu1 N2 S1 155.56(9) . . . . ?
P1 Cu1 N2 S1 -22.2(2) . . . . ?
C6 N1 C2 C3 -3.2(3) . . . . ?
Cu1 N1 C2 C3 160.05(14) . . . . ?
C6 N1 C2 C1 177.45(16) . . . . ?
Cu1 N1 C2 C1 -19.3(2) . . . . ?
N1 C2 C3 C4 1.3(3) . . . . ?
C1 C2 C3 C4 -179.35(19) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C3 C4 C5 C6 -1.2(3) . . . . ?
C2 N1 C6 C5 2.9(3) . . . . ?
Cu1 N1 C6 C5 -162.14(15) . . . . ?
C2 N1 C6 C7 -175.72(15) . . . . ?
Cu1 N1 C6 C7 19.25(19) . . . . ?
C4 C5 C6 N1 -0.7(3) . . . . ?
C4 C5 C6 C7 177.86(19) . . . . ?
N1 C6 C7 P1 -36.6(2) . . . . ?
C5 C6 C7 P1 144.77(16) . . . . ?
C11 P1 C7 C6 -87.27(14) . . . . ?
C15 P1 C7 C6 155.03(12) . . . . ?
Cu1 P1 C7 C6 32.52(13) . . . . ?
C7 P1 C11 C9 -69.66(15) . . . . ?
C15 P1 C11 C9 42.01(16) . . . . ?
Cu1 P1 C11 C9 -176.05(11) . . . . ?
C7 P1 C11 C10 166.95(13) . . . . ?
C15 P1 C11 C10 -81.37(14) . . . . ?
Cu1 P1 C11 C10 60.57(14) . . . . ?
C7 P1 C11 C8 50.84(14) . . . . ?
C15 P1 C11 C8 162.52(12) . . . . ?
Cu1 P1 C11 C8 -55.54(14) . . . . ?
C7 P1 C15 C13 165.44(13) . . . . ?
C11 P1 C15 C13 53.19(15) . . . . ?
Cu1 P1 C15 C13 -87.58(13) . . . . ?
C7 P1 C15 C14 -78.73(13) . . . . ?
C11 P1 C15 C14 169.02(12) . . . . ?
Cu1 P1 C15 C14 28.25(14) . . . . ?
C7 P1 C15 C12 40.38(15) . . . . ?
C11 P1 C15 C12 -71.87(15) . . . . ?
Cu1 P1 C15 C12 147.36(12) . . . . ?
O2 S1 C16 F3 55.99(18) . . . . ?
O1 S1 C16 F3 177.77(16) . . . . ?
N2 S1 C16 F3 -61.81(19) . . . . ?
O2 S1 C16 F2 -64.23(18) . . . . ?
O1 S1 C16 F2 57.56(18) . . . . ?
N2 S1 C16 F2 177.97(16) . . . . ?
O2 S1 C16 F1 176.51(15) . . . . ?
O1 S1 C16 F1 -61.70(17) . . . . ?
N2 S1 C16 F1 58.72(18) . . . . ?

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
N2 H2N O1 0.75(2) 2.24(2) 2.986(2) 170(2) 2_666

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.237
_refine_diff_density_rms         0.059


#===END