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

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Smith, Martin'

_publ_contact_author_name        'Smith, Martin'
_publ_contact_author_email       m.b.smith@lboro.ac.uk

_publ_section_title              
;
Versatile Routes to Selenoether Functionalised Tertiary Phosphines
;

# Attachment '- Dalton Trans Comm CIF data (MBSmith).CIF'

# Manuscript submitted to: Dalton Comm.
# Authors: T.J. Cunningham, M.R.J. Elsegood, P.F. Kelly,
# M.B. Smith, and P.M. Staniland.
# Title: Versatile routes to selenoether functionalised
# tertiary phosphines.
# Corresponding author for crystallography:
# m.r.j.elsegood@lboro.ac.uk

data_2b
_database_code_depnum_ccdc_archive 'CCDC 766945'
#TrackingRef '- Dalton Trans Comm CIF data (MBSmith).CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H25 O3 P Se'
_chemical_formula_sum            'C22 H25 O3 P Se'
_chemical_formula_weight         447.35

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2(1)
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   8.1752(5)
_cell_length_b                   10.1189(6)
_cell_length_c                   24.5004(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2026.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    17858
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      27.21

_exptl_crystal_description       tablet
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.466
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    1.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_process_details   'SADABS v2.10, Sheldrick, G.M., (2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17792
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         28.95
_reflns_number_total             4890
_reflns_number_gt                4049
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_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. 2023 Friedel pairs.
;

_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^)+(0.0157P)^2^+1.8103P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.017(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         4890
_refine_ls_number_parameters     248
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0858
_refine_ls_wR_factor_gt          0.0785
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_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
Se1 Se 0.45423(6) 0.65473(4) 0.139603(14) 0.05023(14) Uani 1 1 d . . .
C1 C 0.4046(4) 0.4955(3) 0.10042(14) 0.0313(8) Uani 1 1 d . . .
C2 C 0.3010(4) 0.4064(3) 0.12679(14) 0.0320(8) Uani 1 1 d . . .
H2 H 0.2560 0.4275 0.1615 0.038 Uiso 1 1 calc R . .
C3 C 0.2645(5) 0.2871(3) 0.10202(15) 0.0362(8) Uani 1 1 d . . .
H3 H 0.1943 0.2262 0.1199 0.043 Uiso 1 1 calc R . .
C4 C 0.3288(4) 0.2555(4) 0.05150(15) 0.0361(8) Uani 1 1 d . . .
H4 H 0.3017 0.1739 0.0346 0.043 Uiso 1 1 calc R . .
C5 C 0.4328(4) 0.3430(4) 0.02559(13) 0.0367(8) Uani 1 1 d . . .
H5 H 0.4780 0.3213 -0.0090 0.044 Uiso 1 1 calc R . .
C6 C 0.4713(4) 0.4628(4) 0.05008(13) 0.0350(8) Uani 1 1 d . . .
H6 H 0.5434 0.5226 0.0323 0.042 Uiso 1 1 calc R . .
C7 C 0.4937(4) 0.7790(3) 0.08163(12) 0.0272(7) Uani 1 1 d . . .
C8 C 0.6135(4) 0.8774(3) 0.08820(11) 0.0219(6) Uani 1 1 d . . .
C9 C 0.6336(4) 0.9691(3) 0.04592(12) 0.0244(6) Uani 1 1 d . . .
H9 H 0.7134 1.0368 0.0495 0.029 Uiso 1 1 calc R . .
C10 C 0.5391(4) 0.9630(3) -0.00120(12) 0.0264(6) Uani 1 1 d . . .
H10 H 0.5568 1.0247 -0.0298 0.032 Uiso 1 1 calc R . .
C11 C 0.4192(4) 0.8671(3) -0.00649(12) 0.0275(7) Uani 1 1 d . . .
H11 H 0.3534 0.8638 -0.0384 0.033 Uiso 1 1 calc R . .
C12 C 0.3957(4) 0.7762(3) 0.03488(13) 0.0306(8) Uani 1 1 d . . .
H12 H 0.3123 0.7114 0.0315 0.037 Uiso 1 1 calc R . .
P1 P 0.73964(10) 0.87390(7) 0.15061(3) 0.02243(17) Uani 1 1 d . . .
C13 C 0.9256(3) 0.9786(3) 0.13645(13) 0.0229(6) Uani 1 1 d . . .
C14 C 1.0090(4) 0.9912(3) 0.19218(12) 0.0257(7) Uani 1 1 d . . .
H14A H 1.0215 0.9025 0.2087 0.031 Uiso 1 1 calc R . .
H14B H 1.1193 1.0298 0.1875 0.031 Uiso 1 1 calc R . .
C15 C 0.9084(4) 1.0782(3) 0.22972(13) 0.0264(7) Uani 1 1 d . . .
O1 O 0.7528(3) 1.0208(2) 0.24160(8) 0.0276(5) Uani 1 1 d . . .
C16 C 0.6441(4) 1.0057(3) 0.19487(12) 0.0268(7) Uani 1 1 d . . .
O2 O 0.8915(3) 1.1108(2) 0.11680(8) 0.0240(5) Uani 1 1 d . . .
C17 C 0.6329(4) 1.1385(3) 0.16574(12) 0.0278(7) Uani 1 1 d . . .
H17A H 0.5719 1.2018 0.1888 0.033 Uiso 1 1 calc R . .
H17B H 0.5721 1.1276 0.1311 0.033 Uiso 1 1 calc R . .
C18 C 0.8033(4) 1.1937(3) 0.15371(12) 0.0256(7) Uani 1 1 d . . .
O3 O 0.8890(3) 1.2047(2) 0.20429(9) 0.0270(5) Uani 1 1 d . . .
C19 C 1.0367(4) 0.9144(3) 0.09488(13) 0.0317(7) Uani 1 1 d . . .
H19A H 0.9819 0.9123 0.0593 0.048 Uiso 1 1 calc R . .
H19B H 1.0620 0.8240 0.1064 0.048 Uiso 1 1 calc R . .
H19C H 1.1383 0.9653 0.0919 0.048 Uiso 1 1 calc R . .
C20 C 0.9913(4) 1.1020(3) 0.28434(13) 0.0354(8) Uani 1 1 d . . .
H20A H 0.9190 1.1543 0.3078 0.053 Uiso 1 1 calc R . .
H20B H 1.0940 1.1500 0.2786 0.053 Uiso 1 1 calc R . .
H20C H 1.0145 1.0169 0.3019 0.053 Uiso 1 1 calc R . .
C21 C 0.4817(4) 0.9610(4) 0.21799(14) 0.0388(9) Uani 1 1 d . . .
H21A H 0.4973 0.8793 0.2388 0.058 Uiso 1 1 calc R . .
H21B H 0.4047 0.9450 0.1881 0.058 Uiso 1 1 calc R . .
H21C H 0.4379 1.0298 0.2421 0.058 Uiso 1 1 calc R . .
C22 C 0.7999(5) 1.3283(3) 0.12798(14) 0.0379(9) Uani 1 1 d . . .
H22A H 0.9121 1.3605 0.1233 0.057 Uiso 1 1 calc R . .
H22B H 0.7393 1.3893 0.1516 0.057 Uiso 1 1 calc R . .
H22C H 0.7461 1.3230 0.0923 0.057 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
Se1 0.0836(3) 0.0442(2) 0.02281(16) 0.00280(16) -0.00571(19) -0.0368(2)
C1 0.0311(19) 0.0328(19) 0.0299(17) 0.0019(14) -0.0060(14) -0.0063(14)
C2 0.0326(19) 0.0322(18) 0.0312(18) 0.0031(14) -0.0015(14) -0.0021(14)
C3 0.034(2) 0.0291(17) 0.046(2) 0.0044(15) 0.0007(17) -0.0033(16)
C4 0.036(2) 0.0316(19) 0.040(2) -0.0020(16) -0.0079(17) 0.0061(16)
C5 0.0345(19) 0.044(2) 0.0318(16) -0.0021(16) -0.0046(15) 0.0102(18)
C6 0.0298(19) 0.047(2) 0.0282(16) 0.0086(15) -0.0017(15) -0.0048(17)
C7 0.0321(19) 0.0299(17) 0.0195(14) 0.0002(12) 0.0026(12) -0.0058(14)
C8 0.0211(15) 0.0249(16) 0.0197(14) -0.0014(12) 0.0013(11) -0.0002(13)
C9 0.0256(16) 0.0233(15) 0.0243(15) -0.0014(13) 0.0001(13) -0.0018(13)
C10 0.0296(17) 0.0275(16) 0.0219(14) -0.0005(12) -0.0008(14) 0.0064(15)
C11 0.0275(17) 0.0330(18) 0.0221(14) -0.0062(13) -0.0049(12) 0.0053(14)
C12 0.0300(18) 0.0329(18) 0.0288(17) -0.0085(14) -0.0023(14) -0.0075(14)
P1 0.0237(4) 0.0235(4) 0.0201(4) 0.0005(3) -0.0025(3) -0.0017(3)
C13 0.0212(15) 0.0210(14) 0.0266(14) 0.0000(13) -0.0009(13) -0.0014(11)
C14 0.0241(17) 0.0248(16) 0.0281(15) 0.0007(12) -0.0078(13) -0.0041(12)
C15 0.0304(18) 0.0234(16) 0.0253(16) -0.0004(12) -0.0080(13) -0.0015(13)
O1 0.0282(11) 0.0363(12) 0.0182(10) -0.0032(9) -0.0038(9) -0.0053(11)
C16 0.0255(18) 0.0330(18) 0.0217(15) -0.0047(13) -0.0013(13) 0.0009(14)
O2 0.0276(12) 0.0216(11) 0.0229(10) 0.0030(9) -0.0036(9) -0.0017(9)
C17 0.0268(16) 0.0308(18) 0.0259(15) -0.0092(14) -0.0051(12) 0.0078(14)
C18 0.0279(17) 0.0242(16) 0.0247(16) -0.0016(12) -0.0095(13) 0.0032(12)
O3 0.0333(13) 0.0219(11) 0.0259(11) -0.0027(9) -0.0105(9) 0.0008(9)
C19 0.0265(17) 0.0351(18) 0.0335(17) -0.0061(14) 0.0057(15) -0.0023(15)
C20 0.042(2) 0.0359(19) 0.0279(16) 0.0006(14) -0.0152(15) -0.0040(15)
C21 0.0286(19) 0.058(2) 0.0300(17) -0.0104(16) 0.0063(15) -0.0076(17)
C22 0.046(2) 0.0251(17) 0.042(2) 0.0025(15) -0.0162(16) -0.0002(15)

_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
Se1 C1 1.919(3) . ?
Se1 C7 1.925(3) . ?
C1 C6 1.388(5) . ?
C1 C2 1.396(5) . ?
C2 C3 1.384(5) . ?
C3 C4 1.383(5) . ?
C4 C5 1.382(5) . ?
C5 C6 1.389(5) . ?
C7 C12 1.398(4) . ?
C7 C8 1.406(4) . ?
C8 C9 1.400(4) . ?
C8 P1 1.844(3) . ?
C9 C10 1.390(4) . ?
C10 C11 1.386(4) . ?
C11 C12 1.382(5) . ?
P1 C13 1.885(3) . ?
P1 C16 1.888(3) . ?
C13 O2 1.448(3) . ?
C13 C19 1.512(4) . ?
C13 C14 1.532(4) . ?
C14 C15 1.515(4) . ?
C15 O1 1.429(4) . ?
C15 O3 1.432(4) . ?
C15 C20 1.519(4) . ?
O1 C16 1.457(4) . ?
C16 C21 1.513(5) . ?
C16 C17 1.524(5) . ?
O2 C18 1.429(4) . ?
C17 C18 1.530(4) . ?
C18 O3 1.428(3) . ?
C18 C22 1.501(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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Se1 C7 102.41(14) . . ?
C6 C1 C2 119.7(3) . . ?
C6 C1 Se1 124.2(3) . . ?
C2 C1 Se1 116.0(3) . . ?
C3 C2 C1 119.4(3) . . ?
C4 C3 C2 120.8(3) . . ?
C5 C4 C3 119.8(3) . . ?
C4 C5 C6 120.0(3) . . ?
C1 C6 C5 120.2(3) . . ?
C12 C7 C8 120.5(3) . . ?
C12 C7 Se1 119.7(2) . . ?
C8 C7 Se1 119.7(2) . . ?
C9 C8 C7 117.8(3) . . ?
C9 C8 P1 124.1(2) . . ?
C7 C8 P1 118.1(2) . . ?
C10 C9 C8 121.3(3) . . ?
C11 C10 C9 120.1(3) . . ?
C12 C11 C10 119.7(3) . . ?
C11 C12 C7 120.5(3) . . ?
C8 P1 C13 106.69(13) . . ?
C8 P1 C16 103.37(14) . . ?
C13 P1 C16 92.40(14) . . ?
O2 C13 C19 106.8(2) . . ?
O2 C13 C14 107.8(2) . . ?
C19 C13 C14 111.6(3) . . ?
O2 C13 P1 115.17(19) . . ?
C19 C13 P1 111.5(2) . . ?
C14 C13 P1 104.0(2) . . ?
C15 C14 C13 110.4(2) . . ?
O1 C15 O3 110.7(2) . . ?
O1 C15 C14 111.7(2) . . ?
O3 C15 C14 108.4(3) . . ?
O1 C15 C20 106.4(3) . . ?
O3 C15 C20 106.9(2) . . ?
C14 C15 C20 112.6(3) . . ?
C15 O1 C16 115.2(2) . . ?
O1 C16 C21 105.8(2) . . ?
O1 C16 C17 108.2(2) . . ?
C21 C16 C17 112.7(3) . . ?
O1 C16 P1 105.8(2) . . ?
C21 C16 P1 111.5(2) . . ?
C17 C16 P1 112.3(2) . . ?
C18 O2 C13 115.4(2) . . ?
C16 C17 C18 110.9(3) . . ?
O3 C18 O2 110.3(2) . . ?
O3 C18 C22 107.6(2) . . ?
O2 C18 C22 106.1(3) . . ?
O3 C18 C17 107.9(2) . . ?
O2 C18 C17 111.5(2) . . ?
C22 C18 C17 113.3(3) . . ?
C18 O3 C15 111.3(2) . . ?

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
C7 Se1 C1 C6 31.9(3) . . . . ?
C7 Se1 C1 C2 -151.5(3) . . . . ?
C6 C1 C2 C3 -0.8(5) . . . . ?
Se1 C1 C2 C3 -177.6(3) . . . . ?
C1 C2 C3 C4 -0.2(5) . . . . ?
C2 C3 C4 C5 0.9(5) . . . . ?
C3 C4 C5 C6 -0.5(5) . . . . ?
C2 C1 C6 C5 1.2(5) . . . . ?
Se1 C1 C6 C5 177.6(3) . . . . ?
C4 C5 C6 C1 -0.5(5) . . . . ?
C1 Se1 C7 C12 39.5(3) . . . . ?
C1 Se1 C7 C8 -144.7(3) . . . . ?
C12 C7 C8 C9 -1.7(4) . . . . ?
Se1 C7 C8 C9 -177.4(2) . . . . ?
C12 C7 C8 P1 -179.4(2) . . . . ?
Se1 C7 C8 P1 4.9(3) . . . . ?
C7 C8 C9 C10 -0.4(4) . . . . ?
P1 C8 C9 C10 177.2(2) . . . . ?
C8 C9 C10 C11 1.7(5) . . . . ?
C9 C10 C11 C12 -1.0(5) . . . . ?
C10 C11 C12 C7 -1.0(5) . . . . ?
C8 C7 C12 C11 2.4(5) . . . . ?
Se1 C7 C12 C11 178.2(2) . . . . ?
C9 C8 P1 C13 -15.6(3) . . . . ?
C7 C8 P1 C13 162.0(2) . . . . ?
C9 C8 P1 C16 81.1(3) . . . . ?
C7 C8 P1 C16 -101.4(3) . . . . ?
C8 P1 C13 O2 52.9(2) . . . . ?
C16 P1 C13 O2 -51.8(2) . . . . ?
C8 P1 C13 C19 -69.0(2) . . . . ?
C16 P1 C13 C19 -173.7(2) . . . . ?
C8 P1 C13 C14 170.58(19) . . . . ?
C16 P1 C13 C14 65.9(2) . . . . ?
O2 C13 C14 C15 52.4(3) . . . . ?
C19 C13 C14 C15 169.3(3) . . . . ?
P1 C13 C14 C15 -70.3(3) . . . . ?
C13 C14 C15 O1 64.3(3) . . . . ?
C13 C14 C15 O3 -57.9(3) . . . . ?
C13 C14 C15 C20 -176.0(3) . . . . ?
O3 C15 O1 C16 56.6(3) . . . . ?
C14 C15 O1 C16 -64.3(3) . . . . ?
C20 C15 O1 C16 172.4(2) . . . . ?
C15 O1 C16 C21 -172.7(3) . . . . ?
C15 O1 C16 C17 -51.7(3) . . . . ?
C15 O1 C16 P1 68.8(3) . . . . ?
C8 P1 C16 O1 -172.06(19) . . . . ?
C13 P1 C16 O1 -64.3(2) . . . . ?
C8 P1 C16 C21 73.4(2) . . . . ?
C13 P1 C16 C21 -178.9(2) . . . . ?
C8 P1 C16 C17 -54.2(2) . . . . ?
C13 P1 C16 C17 53.6(2) . . . . ?
C19 C13 O2 C18 -172.9(2) . . . . ?
C14 C13 O2 C18 -52.9(3) . . . . ?
P1 C13 O2 C18 62.6(3) . . . . ?
O1 C16 C17 C18 51.4(3) . . . . ?
C21 C16 C17 C18 168.0(3) . . . . ?
P1 C16 C17 C18 -65.0(3) . . . . ?
C13 O2 C18 O3 57.1(3) . . . . ?
C13 O2 C18 C22 173.4(2) . . . . ?
C13 O2 C18 C17 -62.8(3) . . . . ?
C16 C17 C18 O3 -57.5(3) . . . . ?
C16 C17 C18 O2 63.8(3) . . . . ?
C16 C17 C18 C22 -176.6(3) . . . . ?
O2 C18 O3 C15 -60.4(3) . . . . ?
C22 C18 O3 C15 -175.7(3) . . . . ?
C17 C18 O3 C15 61.7(3) . . . . ?
O1 C15 O3 C18 -61.2(3) . . . . ?
C14 C15 O3 C18 61.6(3) . . . . ?
C20 C15 O3 C18 -176.7(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.937
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.531
_refine_diff_density_min         -1.196
_refine_diff_density_rms         0.076

#===END

data_3a
_database_code_depnum_ccdc_archive 'CCDC 766946'
#TrackingRef '- Dalton Trans Comm CIF data (MBSmith).CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H19 Cl2 P Pt Se'
_chemical_formula_sum            'C24 H19 Cl2 P Pt Se'
_chemical_formula_weight         683.31

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'
P P 0.1023 0.0942 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   11.2539(7)
_cell_length_b                   13.4809(8)
_cell_length_c                   14.7665(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.0079(10)
_cell_angle_gamma                90.00
_cell_volume                     2199.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6473
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      28.79

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.064
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    8.361
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_process_details   'SADABS v2.08, Sheldrick, G.M., (2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1K CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            19234
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0393
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.06
_diffrn_reflns_theta_max         29.03
_reflns_number_total             5350
_reflns_number_gt                4130
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_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^)+(0.0191P)^2^+3.9534P] 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         5350
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0557
_refine_ls_wR_factor_gt          0.0492
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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
Pt1 Pt 0.928536(15) 0.125923(12) 0.067848(11) 0.01755(5) Uani 1 1 d . . .
P1 P 0.81178(10) 0.22894(8) -0.02603(7) 0.0168(2) Uani 1 1 d . . .
Se1 Se 1.08259(4) 0.14410(3) -0.01883(3) 0.01893(9) Uani 1 1 d . . .
C1 C 0.8884(4) 0.2636(3) -0.1192(3) 0.0173(9) Uani 1 1 d . . .
C2 C 1.0025(4) 0.2263(3) -0.1203(3) 0.0181(9) Uani 1 1 d . . .
C3 C 1.0641(4) 0.2467(3) -0.1913(3) 0.0225(9) Uani 1 1 d . . .
H3 H 1.1418 0.2191 -0.1910 0.027 Uiso 1 1 calc R . .
C4 C 1.0100(4) 0.3080(3) -0.2622(3) 0.0251(10) Uani 1 1 d . . .
H4 H 1.0507 0.3224 -0.3114 0.030 Uiso 1 1 calc R . .
C5 C 0.8964(4) 0.3489(3) -0.2621(3) 0.0247(10) Uani 1 1 d . . .
H5 H 0.8612 0.3927 -0.3102 0.030 Uiso 1 1 calc R . .
C6 C 0.8348(4) 0.3262(3) -0.1927(3) 0.0225(9) Uani 1 1 d . . .
H6 H 0.7562 0.3526 -0.1941 0.027 Uiso 1 1 calc R . .
C7 C 0.7889(4) 0.3443(3) 0.0321(3) 0.0180(9) Uani 1 1 d . . .
C8 C 0.8685(4) 0.4234(3) 0.0340(3) 0.0253(10) Uani 1 1 d . . .
H8 H 0.9321 0.4197 0.0001 0.030 Uiso 1 1 calc R . .
C9 C 0.8558(5) 0.5075(3) 0.0848(3) 0.0306(11) Uani 1 1 d . . .
H9 H 0.9107 0.5613 0.0860 0.037 Uiso 1 1 calc R . .
C10 C 0.7635(4) 0.5133(3) 0.1335(3) 0.0271(10) Uani 1 1 d . . .
H10 H 0.7539 0.5717 0.1674 0.033 Uiso 1 1 calc R . .
C11 C 0.6850(4) 0.4352(3) 0.1336(3) 0.0268(10) Uani 1 1 d . . .
H11 H 0.6219 0.4393 0.1679 0.032 Uiso 1 1 calc R . .
C12 C 0.6981(4) 0.3505(3) 0.0834(3) 0.0247(10) Uani 1 1 d . . .
H12 H 0.6444 0.2962 0.0841 0.030 Uiso 1 1 calc R . .
C13 C 0.6606(4) 0.1880(3) -0.0796(3) 0.0208(9) Uani 1 1 d . . .
C14 C 0.5765(4) 0.2539(4) -0.1275(3) 0.0299(11) Uani 1 1 d . . .
H14 H 0.5962 0.3223 -0.1298 0.036 Uiso 1 1 calc R . .
C15 C 0.4636(4) 0.2202(5) -0.1720(3) 0.0394(13) Uani 1 1 d . . .
H15 H 0.4076 0.2648 -0.2071 0.047 Uiso 1 1 calc R . .
C16 C 0.4332(5) 0.1214(5) -0.1649(4) 0.0456(15) Uani 1 1 d . . .
H16 H 0.3556 0.0984 -0.1944 0.055 Uiso 1 1 calc R . .
C17 C 0.5143(5) 0.0567(4) -0.1157(4) 0.0417(14) Uani 1 1 d . . .
H17 H 0.4920 -0.0106 -0.1097 0.050 Uiso 1 1 calc R . .
C18 C 0.6299(4) 0.0888(4) -0.0742(3) 0.0303(11) Uani 1 1 d . . .
H18 H 0.6872 0.0430 -0.0425 0.036 Uiso 1 1 calc R . .
C19 C 1.1850(4) 0.2490(3) 0.0445(3) 0.0200(9) Uani 1 1 d . . .
C20 C 1.2913(4) 0.2677(4) 0.0136(3) 0.0294(11) Uani 1 1 d . . .
H20 H 1.3132 0.2287 -0.0342 0.035 Uiso 1 1 calc R . .
C21 C 1.3651(5) 0.3438(4) 0.0532(3) 0.0367(13) Uani 1 1 d . . .
H21 H 1.4376 0.3581 0.0317 0.044 Uiso 1 1 calc R . .
C22 C 1.3349(4) 0.3995(4) 0.1240(3) 0.0340(12) Uani 1 1 d . . .
H22 H 1.3862 0.4521 0.1504 0.041 Uiso 1 1 calc R . .
C23 C 1.2299(4) 0.3788(4) 0.1565(3) 0.0325(11) Uani 1 1 d . . .
H23 H 1.2103 0.4161 0.2062 0.039 Uiso 1 1 calc R . .
C24 C 1.1535(4) 0.3034(3) 0.1164(3) 0.0267(10) Uani 1 1 d . . .
H24 H 1.0809 0.2893 0.1377 0.032 Uiso 1 1 calc R . .
Cl1 Cl 1.06968(11) 0.02852(8) 0.16983(8) 0.0316(3) Uani 1 1 d . . .
Cl2 Cl 0.77948(11) 0.09972(9) 0.15365(8) 0.0302(3) 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
Pt1 0.01993(9) 0.01565(8) 0.01626(8) 0.00134(7) 0.00141(6) -0.00246(7)
P1 0.0163(5) 0.0166(5) 0.0174(5) 0.0003(4) 0.0029(4) -0.0020(4)
Se1 0.0174(2) 0.0182(2) 0.0203(2) -0.00164(17) 0.00157(16) 0.00101(16)
C1 0.017(2) 0.020(2) 0.016(2) -0.0021(17) 0.0060(17) -0.0050(17)
C2 0.020(2) 0.015(2) 0.017(2) -0.0042(16) -0.0026(17) 0.0000(16)
C3 0.019(2) 0.023(2) 0.026(2) -0.0052(19) 0.0079(19) -0.0005(18)
C4 0.028(3) 0.031(3) 0.019(2) -0.0041(19) 0.009(2) -0.010(2)
C5 0.029(3) 0.026(2) 0.018(2) 0.0029(18) 0.0007(19) -0.0062(19)
C6 0.020(2) 0.022(2) 0.026(2) 0.0006(19) 0.0051(19) -0.0013(18)
C7 0.018(2) 0.018(2) 0.017(2) 0.0001(16) 0.0041(17) 0.0011(16)
C8 0.025(3) 0.026(2) 0.028(2) -0.004(2) 0.011(2) -0.0044(19)
C9 0.039(3) 0.021(2) 0.035(3) -0.001(2) 0.015(2) -0.007(2)
C10 0.036(3) 0.024(2) 0.021(2) -0.0038(19) 0.005(2) 0.005(2)
C11 0.023(2) 0.036(3) 0.024(2) -0.001(2) 0.011(2) 0.002(2)
C12 0.022(2) 0.027(2) 0.027(2) 0.0038(19) 0.0089(19) -0.0034(18)
C13 0.017(2) 0.028(2) 0.017(2) -0.0014(18) 0.0027(17) -0.0031(18)
C14 0.024(3) 0.039(3) 0.028(3) 0.005(2) 0.007(2) -0.001(2)
C15 0.023(3) 0.071(4) 0.025(3) 0.006(3) 0.006(2) 0.010(3)
C16 0.019(3) 0.071(4) 0.045(3) -0.032(3) 0.002(2) -0.006(3)
C17 0.028(3) 0.040(3) 0.058(4) -0.027(3) 0.010(3) -0.012(2)
C18 0.024(3) 0.027(2) 0.040(3) -0.010(2) 0.007(2) 0.000(2)
C19 0.018(2) 0.023(2) 0.016(2) 0.0003(17) -0.0033(17) -0.0025(18)
C20 0.023(3) 0.039(3) 0.025(3) -0.004(2) 0.004(2) 0.001(2)
C21 0.023(3) 0.053(3) 0.033(3) 0.002(2) 0.001(2) -0.008(2)
C22 0.033(3) 0.031(3) 0.034(3) -0.005(2) -0.007(2) -0.011(2)
C23 0.032(3) 0.034(3) 0.029(2) -0.010(2) 0.000(2) -0.005(2)
C24 0.026(3) 0.029(3) 0.024(2) -0.003(2) 0.002(2) -0.001(2)
Cl1 0.0366(7) 0.0246(6) 0.0283(6) 0.0065(5) -0.0069(5) 0.0008(5)
Cl2 0.0324(6) 0.0363(6) 0.0246(6) 0.0063(5) 0.0124(5) -0.0062(5)

_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
Pt1 P1 2.2094(11) . ?
Pt1 Cl2 2.3142(11) . ?
Pt1 Se1 2.3561(5) . ?
Pt1 Cl1 2.3668(11) . ?
P1 C7 1.818(4) . ?
P1 C1 1.819(4) . ?
P1 C13 1.819(4) . ?
Se1 C2 1.941(4) . ?
Se1 C19 1.947(4) . ?
C1 C2 1.383(6) . ?
C1 C6 1.415(6) . ?
C2 C3 1.390(6) . ?
C3 C4 1.380(6) . ?
C4 C5 1.393(6) . ?
C5 C6 1.376(6) . ?
C7 C12 1.386(6) . ?
C7 C8 1.390(6) . ?
C8 C9 1.382(6) . ?
C9 C10 1.373(7) . ?
C10 C11 1.375(6) . ?
C11 C12 1.384(6) . ?
C13 C18 1.387(6) . ?
C13 C14 1.389(6) . ?
C14 C15 1.391(7) . ?
C15 C16 1.384(8) . ?
C16 C17 1.367(8) . ?
C17 C18 1.396(7) . ?
C19 C20 1.383(6) . ?
C19 C24 1.391(6) . ?
C20 C21 1.378(7) . ?
C21 C22 1.381(7) . ?
C22 C23 1.386(7) . ?
C23 C24 1.388(6) . ?

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
P1 Pt1 Cl2 91.89(4) . . ?
P1 Pt1 Se1 90.28(3) . . ?
Cl2 Pt1 Se1 177.14(3) . . ?
P1 Pt1 Cl1 173.96(4) . . ?
Cl2 Pt1 Cl1 92.04(4) . . ?
Se1 Pt1 Cl1 85.94(3) . . ?
C7 P1 C1 105.54(19) . . ?
C7 P1 C13 105.1(2) . . ?
C1 P1 C13 106.72(19) . . ?
C7 P1 Pt1 111.21(14) . . ?
C1 P1 Pt1 108.98(14) . . ?
C13 P1 Pt1 118.49(15) . . ?
C2 Se1 C19 95.77(17) . . ?
C2 Se1 Pt1 101.38(13) . . ?
C19 Se1 Pt1 104.14(13) . . ?
C2 C1 C6 118.0(4) . . ?
C2 C1 P1 119.4(3) . . ?
C6 C1 P1 122.6(3) . . ?
C1 C2 C3 122.3(4) . . ?
C1 C2 Se1 119.6(3) . . ?
C3 C2 Se1 118.1(3) . . ?
C4 C3 C2 118.7(4) . . ?
C3 C4 C5 120.5(4) . . ?
C6 C5 C4 120.4(4) . . ?
C5 C6 C1 120.1(4) . . ?
C12 C7 C8 118.9(4) . . ?
C12 C7 P1 119.7(3) . . ?
C8 C7 P1 121.1(3) . . ?
C9 C8 C7 120.5(4) . . ?
C10 C9 C8 119.8(4) . . ?
C9 C10 C11 120.5(4) . . ?
C10 C11 C12 119.8(4) . . ?
C11 C12 C7 120.5(4) . . ?
C18 C13 C14 119.5(4) . . ?
C18 C13 P1 119.3(3) . . ?
C14 C13 P1 121.1(3) . . ?
C13 C14 C15 120.2(5) . . ?
C16 C15 C14 119.7(5) . . ?
C17 C16 C15 120.3(5) . . ?
C16 C17 C18 120.4(5) . . ?
C13 C18 C17 119.7(5) . . ?
C20 C19 C24 121.2(4) . . ?
C20 C19 Se1 116.4(3) . . ?
C24 C19 Se1 122.4(3) . . ?
C21 C20 C19 119.0(5) . . ?
C20 C21 C22 120.7(5) . . ?
C21 C22 C23 120.2(4) . . ?
C22 C23 C24 119.9(5) . . ?
C23 C24 C19 119.0(4) . . ?

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
Cl2 Pt1 P1 C7 69.73(15) . . . . ?
Se1 Pt1 P1 C7 -112.12(15) . . . . ?
Cl2 Pt1 P1 C1 -174.33(14) . . . . ?
Se1 Pt1 P1 C1 3.82(14) . . . . ?
Cl2 Pt1 P1 C13 -52.13(17) . . . . ?
Se1 Pt1 P1 C13 126.02(16) . . . . ?
P1 Pt1 Se1 C2 -4.88(12) . . . . ?
Cl1 Pt1 Se1 C2 179.84(12) . . . . ?
P1 Pt1 Se1 C19 94.12(13) . . . . ?
Cl1 Pt1 Se1 C19 -81.16(13) . . . . ?
C7 P1 C1 C2 118.5(3) . . . . ?
C13 P1 C1 C2 -130.1(3) . . . . ?
Pt1 P1 C1 C2 -1.0(4) . . . . ?
C7 P1 C1 C6 -62.8(4) . . . . ?
C13 P1 C1 C6 48.6(4) . . . . ?
Pt1 P1 C1 C6 177.6(3) . . . . ?
C6 C1 C2 C3 -1.2(6) . . . . ?
P1 C1 C2 C3 177.5(3) . . . . ?
C6 C1 C2 Se1 177.7(3) . . . . ?
P1 C1 C2 Se1 -3.6(5) . . . . ?
C19 Se1 C2 C1 -99.7(3) . . . . ?
Pt1 Se1 C2 C1 6.0(3) . . . . ?
C19 Se1 C2 C3 79.2(3) . . . . ?
Pt1 Se1 C2 C3 -175.1(3) . . . . ?
C1 C2 C3 C4 1.3(6) . . . . ?
Se1 C2 C3 C4 -177.7(3) . . . . ?
C2 C3 C4 C5 0.4(6) . . . . ?
C3 C4 C5 C6 -2.1(7) . . . . ?
C4 C5 C6 C1 2.1(6) . . . . ?
C2 C1 C6 C5 -0.4(6) . . . . ?
P1 C1 C6 C5 -179.1(3) . . . . ?
C1 P1 C7 C12 157.0(3) . . . . ?
C13 P1 C7 C12 44.4(4) . . . . ?
Pt1 P1 C7 C12 -84.9(3) . . . . ?
C1 P1 C7 C8 -29.5(4) . . . . ?
C13 P1 C7 C8 -142.1(4) . . . . ?
Pt1 P1 C7 C8 88.5(4) . . . . ?
C12 C7 C8 C9 -1.2(7) . . . . ?
P1 C7 C8 C9 -174.7(4) . . . . ?
C7 C8 C9 C10 -0.3(7) . . . . ?
C8 C9 C10 C11 1.2(7) . . . . ?
C9 C10 C11 C12 -0.7(7) . . . . ?
C10 C11 C12 C7 -0.8(7) . . . . ?
C8 C7 C12 C11 1.7(6) . . . . ?
P1 C7 C12 C11 175.3(3) . . . . ?
C7 P1 C13 C18 -136.5(4) . . . . ?
C1 P1 C13 C18 111.8(4) . . . . ?
Pt1 P1 C13 C18 -11.6(4) . . . . ?
C7 P1 C13 C14 44.9(4) . . . . ?
C1 P1 C13 C14 -66.8(4) . . . . ?
Pt1 P1 C13 C14 169.9(3) . . . . ?
C18 C13 C14 C15 -1.9(7) . . . . ?
P1 C13 C14 C15 176.7(4) . . . . ?
C13 C14 C15 C16 2.9(7) . . . . ?
C14 C15 C16 C17 -1.1(8) . . . . ?
C15 C16 C17 C18 -1.8(8) . . . . ?
C14 C13 C18 C17 -1.0(7) . . . . ?
P1 C13 C18 C17 -179.6(4) . . . . ?
C16 C17 C18 C13 2.9(8) . . . . ?
C2 Se1 C19 C20 -83.6(4) . . . . ?
Pt1 Se1 C19 C20 173.1(3) . . . . ?
C2 Se1 C19 C24 95.9(4) . . . . ?
Pt1 Se1 C19 C24 -7.4(4) . . . . ?
C24 C19 C20 C21 -2.1(7) . . . . ?
Se1 C19 C20 C21 177.4(4) . . . . ?
C19 C20 C21 C22 1.3(7) . . . . ?
C20 C21 C22 C23 0.5(8) . . . . ?
C21 C22 C23 C24 -1.5(7) . . . . ?
C22 C23 C24 C19 0.8(7) . . . . ?
C20 C19 C24 C23 1.0(7) . . . . ?
Se1 C19 C24 C23 -178.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.912
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.009
_refine_diff_density_min         -1.338
_refine_diff_density_rms         0.165

#===END

data_3b
_database_code_depnum_ccdc_archive 'CCDC 766947'
#TrackingRef '- Dalton Trans Comm CIF data (MBSmith).CIF'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H25 Cl2 O3 P Pd Se, C H2 Cl2'
_chemical_formula_sum            'C23 H27 Cl4 O3 P Pd Se'
_chemical_formula_weight         709.58

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'
P P 0.1023 0.0942 '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'
Se Se -0.0929 2.2259 '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           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                   11.0639(5)
_cell_length_b                   11.0640(5)
_cell_length_c                   11.7858(5)
_cell_angle_alpha                89.7421(7)
_cell_angle_beta                 76.3793(7)
_cell_angle_gamma                68.4046(6)
_cell_volume                     1298.32(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6012
_cell_measurement_theta_min      1.79
_cell_measurement_theta_max      28.99

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_absorpt_coefficient_mu    2.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.445
_exptl_absorpt_correction_T_max  0.650
_exptl_absorpt_process_details   'SADABS v2.10 (Sheldrick, 2003)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            11577
_diffrn_reflns_av_R_equivalents  0.0110
_diffrn_reflns_av_sigmaI/netI    0.0169
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         28.99
_reflns_number_total             6012
_reflns_number_gt                5490
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL and local programs'

_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^)+(0.0202P)^2^+0.8515P] 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         6012
_refine_ls_number_parameters     302
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0188
_refine_ls_wR_factor_ref         0.0464
_refine_ls_wR_factor_gt          0.0448
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.004
_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 0.032346(12) 0.864259(12) 0.351934(11) 0.01716(4) Uani 1 1 d . . .
Cl1 Cl -0.16163(4) 1.05275(4) 0.36579(4) 0.02974(10) Uani 1 1 d . . .
Cl2 Cl -0.09873(5) 0.74034(5) 0.36299(5) 0.03840(13) Uani 1 1 d . . .
Se1 Se 0.144781(17) 1.011302(16) 0.330606(15) 0.02046(5) Uani 1 1 d . . .
C1 C 0.18101(19) 1.02529(17) 0.16147(16) 0.0238(4) Uani 1 1 d . . .
C2 C 0.0718(2) 1.0865(2) 0.11507(19) 0.0341(4) Uani 1 1 d . . .
H2 H -0.0168 1.1204 0.1643 0.041 Uiso 1 1 calc R . .
C3 C 0.0947(3) 1.0974(2) -0.0054(2) 0.0436(6) Uani 1 1 d . . .
H3 H 0.0206 1.1392 -0.0381 0.052 Uiso 1 1 calc R . .
C4 C 0.2230(3) 1.0486(2) -0.07770(19) 0.0406(5) Uani 1 1 d . . .
H4 H 0.2369 1.0548 -0.1598 0.049 Uiso 1 1 calc R . .
C5 C 0.3310(2) 0.9907(2) -0.02991(18) 0.0356(5) Uani 1 1 d . . .
H5 H 0.4196 0.9589 -0.0793 0.043 Uiso 1 1 calc R . .
C6 C 0.3111(2) 0.97851(18) 0.09010(17) 0.0290(4) Uani 1 1 d . . .
H6 H 0.3856 0.9387 0.1228 0.035 Uiso 1 1 calc R . .
C7 C 0.32279(17) 0.90493(16) 0.34110(15) 0.0194(3) Uani 1 1 d . . .
C8 C 0.35839(16) 0.77043(16) 0.34649(14) 0.0185(3) Uani 1 1 d . . .
C9 C 0.48387(17) 0.69945(18) 0.36800(16) 0.0242(4) Uani 1 1 d . . .
H9 H 0.5106 0.6083 0.3747 0.029 Uiso 1 1 calc R . .
C10 C 0.56932(18) 0.76207(19) 0.37955(17) 0.0269(4) Uani 1 1 d . . .
H10 H 0.6538 0.7128 0.3944 0.032 Uiso 1 1 calc R . .
C11 C 0.53367(18) 0.89483(19) 0.36977(16) 0.0259(4) Uani 1 1 d . . .
H11 H 0.5943 0.9357 0.3752 0.031 Uiso 1 1 calc R . .
C12 C 0.40807(19) 0.96769(18) 0.35185(16) 0.0257(4) Uani 1 1 d . . .
H12 H 0.3811 1.0592 0.3470 0.031 Uiso 1 1 calc R . .
P1 P 0.23381(4) 0.70070(4) 0.33591(4) 0.01573(8) Uani 1 1 d . . .
C13 C 0.29118(16) 0.59191(16) 0.19621(14) 0.0179(3) Uani 1 1 d . . .
C14 C 0.43242(16) 0.49175(16) 0.18425(15) 0.0200(3) Uani 1 1 d . . .
H14A H 0.4934 0.5370 0.1899 0.024 Uiso 1 1 calc R . .
H14B H 0.4656 0.4416 0.1064 0.024 Uiso 1 1 calc R . .
C15 C 0.43337(17) 0.39873(17) 0.28003(16) 0.0216(3) Uani 1 1 d . . .
O1 O 0.39629(12) 0.46881(11) 0.39401(11) 0.0211(2) Uani 1 1 d . . .
C16 C 0.25891(16) 0.56186(16) 0.43222(15) 0.0191(3) Uani 1 1 d . . .
C17 C 0.16583(17) 0.49561(17) 0.41560(16) 0.0214(3) Uani 1 1 d . . .
H17A H 0.0728 0.5609 0.4313 0.026 Uiso 1 1 calc R . .
H17B H 0.1675 0.4290 0.4722 0.026 Uiso 1 1 calc R . .
C18 C 0.20793(17) 0.43090(17) 0.29149(16) 0.0220(3) Uani 1 1 d . . .
O2 O 0.19963(12) 0.52511(11) 0.20601(11) 0.0206(2) Uani 1 1 d . . .
C19 C 0.27787(19) 0.67032(18) 0.09104(15) 0.0240(4) Uani 1 1 d . . .
H19A H 0.3024 0.6112 0.0205 0.036 Uiso 1 1 calc R . .
H19B H 0.3377 0.7185 0.0815 0.036 Uiso 1 1 calc R . .
H19C H 0.1848 0.7320 0.1031 0.036 Uiso 1 1 calc R . .
O3 O 0.34228(12) 0.33792(11) 0.27209(11) 0.0236(3) Uani 1 1 d . . .
C20 C 0.56918(18) 0.29156(18) 0.26801(18) 0.0302(4) Uani 1 1 d . . .
H20A H 0.5652 0.2378 0.3341 0.045 Uiso 1 1 calc R . .
H20B H 0.6360 0.3302 0.2678 0.045 Uiso 1 1 calc R . .
H20C H 0.5946 0.2371 0.1944 0.045 Uiso 1 1 calc R . .
C21 C 0.2377(2) 0.60832(18) 0.55852(16) 0.0262(4) Uani 1 1 d . . .
H21A H 0.2460 0.5348 0.6069 0.039 Uiso 1 1 calc R . .
H21B H 0.1478 0.6764 0.5863 0.039 Uiso 1 1 calc R . .
H21C H 0.3054 0.6438 0.5641 0.039 Uiso 1 1 calc R . .
C22 C 0.1216(2) 0.35906(19) 0.27239(19) 0.0304(4) Uani 1 1 d . . .
H22A H 0.1592 0.3104 0.1947 0.046 Uiso 1 1 calc R . .
H22B H 0.0304 0.4217 0.2773 0.046 Uiso 1 1 calc R . .
H22C H 0.1188 0.2982 0.3327 0.046 Uiso 1 1 calc R . .
C23 C 0.1972(3) 0.3718(3) 0.9197(3) 0.0637(8) Uani 1 1 d . . .
H23A H 0.1878 0.3137 0.8616 0.076 Uiso 1 1 calc R . .
H23B H 0.1293 0.3793 0.9938 0.076 Uiso 1 1 calc R . .
Cl3 Cl 0.35870(6) 0.30105(5) 0.94447(5) 0.04141(12) Uani 1 1 d . . .
Cl4 Cl 0.16584(7) 0.52617(6) 0.86855(6) 0.04965(15) 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 0.01297(6) 0.01694(7) 0.02017(7) 0.00218(5) -0.00442(5) -0.00390(5)
Cl1 0.0193(2) 0.0241(2) 0.0367(2) -0.00100(18) -0.00706(18) 0.00222(17)
Cl2 0.0202(2) 0.0313(2) 0.0715(4) 0.0195(2) -0.0184(2) -0.01450(19)
Se1 0.02049(9) 0.01464(8) 0.02651(9) 0.00068(6) -0.00844(7) -0.00535(6)
C1 0.0316(10) 0.0179(8) 0.0278(9) 0.0054(7) -0.0122(8) -0.0131(7)
C2 0.0327(10) 0.0350(11) 0.0405(11) 0.0113(9) -0.0166(9) -0.0149(9)
C3 0.0522(14) 0.0518(14) 0.0450(13) 0.0217(11) -0.0316(11) -0.0285(12)
C4 0.0606(15) 0.0468(13) 0.0310(11) 0.0115(9) -0.0188(10) -0.0348(12)
C5 0.0455(12) 0.0359(11) 0.0304(10) 0.0034(9) -0.0060(9) -0.0231(10)
C6 0.0338(10) 0.0239(9) 0.0328(10) 0.0047(8) -0.0107(8) -0.0135(8)
C7 0.0182(8) 0.0204(8) 0.0208(8) 0.0020(6) -0.0062(6) -0.0077(7)
C8 0.0169(8) 0.0206(8) 0.0185(8) -0.0005(6) -0.0043(6) -0.0078(6)
C9 0.0198(8) 0.0220(9) 0.0322(10) 0.0024(7) -0.0095(7) -0.0076(7)
C10 0.0185(8) 0.0306(10) 0.0338(10) 0.0018(8) -0.0101(7) -0.0095(7)
C11 0.0239(9) 0.0329(10) 0.0281(9) 0.0008(7) -0.0082(7) -0.0180(8)
C12 0.0303(10) 0.0225(9) 0.0304(10) 0.0033(7) -0.0111(8) -0.0147(8)
P1 0.01340(18) 0.01495(19) 0.0194(2) 0.00233(15) -0.00537(15) -0.00527(15)
C13 0.0169(8) 0.0177(8) 0.0208(8) 0.0006(6) -0.0053(6) -0.0083(6)
C14 0.0164(8) 0.0201(8) 0.0224(8) -0.0013(6) -0.0047(6) -0.0057(6)
C15 0.0190(8) 0.0181(8) 0.0275(9) -0.0013(7) -0.0083(7) -0.0052(7)
O1 0.0183(6) 0.0186(6) 0.0252(6) 0.0011(5) -0.0090(5) -0.0034(5)
C16 0.0177(8) 0.0166(8) 0.0221(8) 0.0036(6) -0.0060(6) -0.0049(6)
C17 0.0192(8) 0.0195(8) 0.0279(9) 0.0061(7) -0.0069(7) -0.0095(7)
C18 0.0208(8) 0.0181(8) 0.0293(9) 0.0054(7) -0.0092(7) -0.0081(7)
O2 0.0205(6) 0.0198(6) 0.0266(6) 0.0042(5) -0.0106(5) -0.0108(5)
C19 0.0278(9) 0.0244(9) 0.0215(8) 0.0030(7) -0.0082(7) -0.0103(7)
O3 0.0218(6) 0.0162(6) 0.0347(7) 0.0009(5) -0.0114(5) -0.0065(5)
C20 0.0217(9) 0.0228(9) 0.0413(11) -0.0042(8) -0.0124(8) 0.0000(7)
C21 0.0314(10) 0.0252(9) 0.0224(9) 0.0040(7) -0.0074(7) -0.0105(8)
C22 0.0305(10) 0.0258(9) 0.0436(11) 0.0056(8) -0.0144(9) -0.0172(8)
C23 0.0397(14) 0.0687(19) 0.090(2) 0.0385(17) -0.0198(14) -0.0269(14)
Cl3 0.0380(3) 0.0384(3) 0.0476(3) 0.0019(2) -0.0102(2) -0.0145(2)
Cl4 0.0582(4) 0.0545(4) 0.0486(3) 0.0158(3) -0.0306(3) -0.0248(3)

_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 P1 2.2615(4) . ?
Pd1 Cl2 2.3180(5) . ?
Pd1 Cl1 2.3506(4) . ?
Pd1 Se1 2.3656(2) . ?
Se1 C7 1.9200(17) . ?
Se1 C1 1.9557(18) . ?
C1 C2 1.387(3) . ?
C1 C6 1.390(3) . ?
C2 C3 1.395(3) . ?
C3 C4 1.380(3) . ?
C4 C5 1.381(3) . ?
C5 C6 1.393(3) . ?
C7 C12 1.389(2) . ?
C7 C8 1.398(2) . ?
C8 C9 1.403(2) . ?
C8 P1 1.8371(17) . ?
C9 C10 1.391(2) . ?
C10 C11 1.386(3) . ?
C11 C12 1.392(3) . ?
P1 C13 1.8777(17) . ?
P1 C16 1.8826(17) . ?
C13 O2 1.4423(19) . ?
C13 C19 1.514(2) . ?
C13 C14 1.521(2) . ?
C14 C15 1.523(2) . ?
C15 O3 1.422(2) . ?
C15 O1 1.446(2) . ?
C15 C20 1.508(2) . ?
O1 C16 1.4502(19) . ?
C16 C17 1.513(2) . ?
C16 C21 1.513(2) . ?
C17 C18 1.521(2) . ?
C18 O3 1.427(2) . ?
C18 O2 1.440(2) . ?
C18 C22 1.502(2) . ?
C23 Cl4 1.747(3) . ?
C23 Cl3 1.762(3) . ?

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
P1 Pd1 Cl2 98.800(17) . . ?
P1 Pd1 Cl1 172.479(17) . . ?
Cl2 Pd1 Cl1 88.709(18) . . ?
P1 Pd1 Se1 87.902(12) . . ?
Cl2 Pd1 Se1 172.533(13) . . ?
Cl1 Pd1 Se1 84.577(14) . . ?
C7 Se1 C1 99.24(7) . . ?
C7 Se1 Pd1 103.58(5) . . ?
C1 Se1 Pd1 101.72(5) . . ?
C2 C1 C6 120.84(18) . . ?
C2 C1 Se1 117.47(15) . . ?
C6 C1 Se1 121.68(14) . . ?
C1 C2 C3 118.7(2) . . ?
C4 C3 C2 121.1(2) . . ?
C3 C4 C5 119.6(2) . . ?
C4 C5 C6 120.5(2) . . ?
C1 C6 C5 119.23(19) . . ?
C12 C7 C8 122.56(16) . . ?
C12 C7 Se1 117.65(13) . . ?
C8 C7 Se1 119.60(12) . . ?
C7 C8 C9 117.31(15) . . ?
C7 C8 P1 118.08(12) . . ?
C9 C8 P1 124.45(13) . . ?
C10 C9 C8 120.29(17) . . ?
C11 C10 C9 121.31(17) . . ?
C10 C11 C12 119.30(16) . . ?
C7 C12 C11 119.17(17) . . ?
C8 P1 C13 110.57(7) . . ?
C8 P1 C16 106.49(8) . . ?
C13 P1 C16 94.19(7) . . ?
C8 P1 Pd1 109.25(6) . . ?
C13 P1 Pd1 112.36(5) . . ?
C16 P1 Pd1 122.93(5) . . ?
O2 C13 C19 106.56(13) . . ?
O2 C13 C14 109.05(13) . . ?
C19 C13 C14 113.10(14) . . ?
O2 C13 P1 106.02(10) . . ?
C19 C13 P1 111.52(12) . . ?
C14 C13 P1 110.25(11) . . ?
C13 C14 C15 110.51(14) . . ?
O3 C15 O1 110.93(14) . . ?
O3 C15 C20 107.21(14) . . ?
O1 C15 C20 106.99(14) . . ?
O3 C15 C14 108.42(14) . . ?
O1 C15 C14 110.31(13) . . ?
C20 C15 C14 112.96(15) . . ?
C15 O1 C16 116.06(12) . . ?
O1 C16 C17 108.64(13) . . ?
O1 C16 C21 106.69(13) . . ?
C17 C16 C21 113.53(15) . . ?
O1 C16 P1 109.30(11) . . ?
C17 C16 P1 107.04(11) . . ?
C21 C16 P1 111.57(12) . . ?
C16 C17 C18 110.78(14) . . ?
O3 C18 O2 110.44(14) . . ?
O3 C18 C22 107.63(14) . . ?
O2 C18 C22 106.65(14) . . ?
O3 C18 C17 107.87(14) . . ?
O2 C18 C17 111.57(14) . . ?
C22 C18 C17 112.64(15) . . ?
C18 O2 C13 116.16(12) . . ?
C15 O3 C18 111.64(12) . . ?
Cl4 C23 Cl3 112.62(15) . . ?

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
P1 Pd1 Se1 C7 -9.58(5) . . . . ?
Cl1 Pd1 Se1 C7 170.41(5) . . . . ?
P1 Pd1 Se1 C1 93.06(6) . . . . ?
Cl1 Pd1 Se1 C1 -86.95(6) . . . . ?
C7 Se1 C1 C2 173.85(15) . . . . ?
Pd1 Se1 C1 C2 67.79(15) . . . . ?
C7 Se1 C1 C6 -7.54(16) . . . . ?
Pd1 Se1 C1 C6 -113.60(14) . . . . ?
C6 C1 C2 C3 1.6(3) . . . . ?
Se1 C1 C2 C3 -179.77(16) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C3 C4 C5 C6 1.5(3) . . . . ?
C2 C1 C6 C5 -1.7(3) . . . . ?
Se1 C1 C6 C5 179.78(14) . . . . ?
C4 C5 C6 C1 0.1(3) . . . . ?
C1 Se1 C7 C12 86.27(14) . . . . ?
Pd1 Se1 C7 C12 -169.19(13) . . . . ?
C1 Se1 C7 C8 -98.45(14) . . . . ?
Pd1 Se1 C7 C8 6.08(14) . . . . ?
C12 C7 C8 C9 2.4(3) . . . . ?
Se1 C7 C8 C9 -172.65(13) . . . . ?
C12 C7 C8 P1 177.98(14) . . . . ?
Se1 C7 C8 P1 2.95(19) . . . . ?
C7 C8 C9 C10 -1.9(3) . . . . ?
P1 C8 C9 C10 -177.22(14) . . . . ?
C8 C9 C10 C11 -0.3(3) . . . . ?
C9 C10 C11 C12 2.1(3) . . . . ?
C8 C7 C12 C11 -0.6(3) . . . . ?
Se1 C7 C12 C11 174.53(14) . . . . ?
C10 C11 C12 C7 -1.7(3) . . . . ?
C7 C8 P1 C13 113.03(14) . . . . ?
C9 C8 P1 C13 -71.72(16) . . . . ?
C7 C8 P1 C16 -145.88(13) . . . . ?
C9 C8 P1 C16 29.38(17) . . . . ?
C7 C8 P1 Pd1 -11.13(15) . . . . ?
C9 C8 P1 Pd1 164.12(14) . . . . ?
Cl2 Pd1 P1 C8 -171.92(6) . . . . ?
Se1 Pd1 P1 C8 11.39(6) . . . . ?
Cl2 Pd1 P1 C13 64.98(6) . . . . ?
Cl1 Pd1 P1 C13 -111.79(13) . . . . ?
Se1 Pd1 P1 C13 -111.71(6) . . . . ?
Cl2 Pd1 P1 C16 -46.15(7) . . . . ?
Se1 Pd1 P1 C16 137.16(7) . . . . ?
C8 P1 C13 O2 170.17(10) . . . . ?
C16 P1 C13 O2 60.81(11) . . . . ?
Pd1 P1 C13 O2 -67.47(11) . . . . ?
C8 P1 C13 C19 -74.24(13) . . . . ?
C16 P1 C13 C19 176.40(12) . . . . ?
Pd1 P1 C13 C19 48.12(13) . . . . ?
C8 P1 C13 C14 52.27(13) . . . . ?
C16 P1 C13 C14 -57.09(12) . . . . ?
Pd1 P1 C13 C14 174.63(9) . . . . ?
O2 C13 C14 C15 -50.42(17) . . . . ?
C19 C13 C14 C15 -168.79(14) . . . . ?
P1 C13 C14 C15 65.59(15) . . . . ?
C13 C14 C15 O3 57.53(17) . . . . ?
C13 C14 C15 O1 -64.12(17) . . . . ?
C13 C14 C15 C20 176.20(14) . . . . ?
O3 C15 O1 C16 -53.05(18) . . . . ?
C20 C15 O1 C16 -169.66(14) . . . . ?
C14 C15 O1 C16 67.11(17) . . . . ?
C15 O1 C16 C17 49.41(18) . . . . ?
C15 O1 C16 C21 172.15(14) . . . . ?
C15 O1 C16 P1 -67.07(15) . . . . ?
C8 P1 C16 O1 -57.36(12) . . . . ?
C13 P1 C16 O1 55.53(12) . . . . ?
Pd1 P1 C16 O1 175.66(8) . . . . ?
C8 P1 C16 C17 -174.84(11) . . . . ?
C13 P1 C16 C17 -61.95(12) . . . . ?
Pd1 P1 C16 C17 58.18(13) . . . . ?
C8 P1 C16 C21 60.39(14) . . . . ?
C13 P1 C16 C21 173.29(13) . . . . ?
Pd1 P1 C16 C21 -66.58(13) . . . . ?
O1 C16 C17 C18 -51.66(17) . . . . ?
C21 C16 C17 C18 -170.17(14) . . . . ?
P1 C16 C17 C18 66.27(15) . . . . ?
C16 C17 C18 O3 59.00(17) . . . . ?
C16 C17 C18 O2 -62.46(18) . . . . ?
C16 C17 C18 C22 177.63(14) . . . . ?
O3 C18 O2 C13 -54.14(18) . . . . ?
C22 C18 O2 C13 -170.81(14) . . . . ?
C17 C18 O2 C13 65.82(18) . . . . ?
C19 C13 O2 C18 172.23(14) . . . . ?
C14 C13 O2 C18 49.84(18) . . . . ?
P1 C13 O2 C18 -68.85(15) . . . . ?
O1 C15 O3 C18 59.03(17) . . . . ?
C20 C15 O3 C18 175.51(14) . . . . ?
C14 C15 O3 C18 -62.24(17) . . . . ?
O2 C18 O3 C15 59.75(18) . . . . ?
C22 C18 O3 C15 175.80(15) . . . . ?
C17 C18 O3 C15 -62.41(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.873
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.060

#===END