#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179775 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/71/7007177.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7007177
loop_
_publ_author_name
'Bianchini, Claudio'
'Brüggeller, Peter'
'Claver, Carmen'
'Czermak, Georg'
'Dumfort, Alexander'
'Meli, Andrea'
'Oberhauser, Werner'
'Garcia Suarez, Eduardo J.'
_publ_section_title
;
 Synthesis and characterization of palladium(II) complexes with new
 diphosphonium-diphosphine and diphosphine ligands. Production of low
 molecular weight alternating polyketones via catalytic CO/ethene
 copolymerisation.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2964
_journal_page_last               2973
_journal_paper_doi               10.1039/b601154c
_journal_year                    2006
_chemical_formula_moiety         'C61 H62 Cl2 O8 P4 Pd, 2(C3 H6 O), 2(F6 P)'
_chemical_formula_sum            'C67 H74 Cl2 F12 O10 P6 Pd'
_chemical_formula_weight         1630.41
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-10-05T15:59:56-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.8346(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.3205(2)
_cell_length_b                   20.4675(3)
_cell_length_c                   24.5985(3)
_cell_measurement_temperature    243(2)
_cell_volume                     7206.24(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      243(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            46151
_diffrn_reflns_theta_full        25.42
_diffrn_reflns_theta_max         25.42
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.552
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Otwinowski et al, 1997'
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3336
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.630
_refine_diff_density_min         -0.451
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     895
_refine_ls_number_reflns         13017
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0967P)²+4.38P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1685
_reflns_number_gt                6216
_reflns_number_total             13308
_reflns_threshold_expression     >3sigma(I)
_cod_data_source_file            b601154c.txt
_cod_data_source_block           papo
_cod_original_cell_volume        7206.25(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7007177
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.16205(2) 0.156402(16) 0.223578(12) 0.04301(13) Uani 1 1 d . . .
Cl1 Cl 0.01642(9) 0.13411(7) 0.18296(6) 0.0683(4) Uani 1 1 d . . .
Cl2 Cl 0.22504(10) 0.06052(6) 0.18774(5) 0.0688(4) Uani 1 1 d . . .
P1 P 0.09909(8) 0.25100(6) 0.25178(4) 0.0425(3) Uani 1 1 d . . .
P2 P 0.31964(8) 0.38258(5) 0.31686(4) 0.0406(3) Uani 1 1 d . . .
P3 P 0.30226(8) 0.17387(6) 0.26397(4) 0.0430(3) Uani 1 1 d . . .
P4 P 0.25764(8) 0.28926(5) 0.40772(4) 0.0401(3) Uani 1 1 d . . .
C1 C 0.1702(3) 0.2959(2) 0.30416(15) 0.0376(9) Uani 1 1 d . . .
H1 H 0.1378 0.3323 0.3213 0.045 Uiso 1 1 calc R . .
C2 C 0.2668(3) 0.3137(2) 0.28086(16) 0.0387(9) Uani 1 1 d . . .
H2 H 0.2679 0.3163 0.2411 0.046 Uiso 1 1 calc R . .
C3 C 0.3075(3) 0.2494(2) 0.30578(16) 0.0405(9) Uani 1 1 d . . .
H3 H 0.3678 0.2556 0.325 0.049 Uiso 1 1 calc R . .
C4 C 0.2228(3) 0.24904(19) 0.34448(15) 0.0364(9) Uani 1 1 d . . .
H4 H 0.1932 0.2063 0.3489 0.044 Uiso 1 1 calc R . .
C5 C 0.2887(3) 0.3707(2) 0.38663(17) 0.0466(10) Uani 1 1 d . . .
H5A H 0.2365 0.3993 0.3938 0.056 Uiso 1 1 calc R . .
H5B H 0.341 0.3851 0.4096 0.056 Uiso 1 1 calc R . .
C11 C -0.0144(3) 0.2434(2) 0.2816(2) 0.0515(11) Uani 1 1 d . . .
C12 C -0.0280(4) 0.1974(3) 0.3230(2) 0.0603(13) Uani 1 1 d . . .
C13 C -0.1131(5) 0.1911(3) 0.3478(3) 0.0829(19) Uani 1 1 d . . .
H13 H -0.1214 0.1608 0.3754 0.1 Uiso 1 1 calc R . .
C14 C -0.1848(5) 0.2313(5) 0.3302(5) 0.123(3) Uani 1 1 d . . .
H14 H -0.2406 0.231 0.3485 0.147 Uiso 1 1 calc R . .
C15 C -0.1758(5) 0.2724(4) 0.2858(5) 0.121(3) Uani 1 1 d . . .
H15 H -0.2277 0.2947 0.2717 0.145 Uiso 1 1 calc R . .
C16 C -0.0893(4) 0.2801(3) 0.2625(3) 0.0850(18) Uani 1 1 d . . .
H16 H -0.082 0.3098 0.2343 0.102 Uiso 1 1 calc R . .
C17 C 0.0283(6) 0.1004(4) 0.3656(4) 0.112(3) Uani 1 1 d . . .
H17A H 0.079 0.0704 0.361 0.167 Uiso 1 1 calc R . .
H17B H -0.0287 0.0812 0.3514 0.167 Uiso 1 1 calc R . .
H17C H 0.0223 0.1097 0.4036 0.167 Uiso 1 1 calc R . .
O1 O 0.0463(2) 0.15904(16) 0.33718(13) 0.0595(9) Uani 1 1 d . . .
C21 C 0.0869(4) 0.3089(2) 0.19555(19) 0.0567(12) Uani 1 1 d . . .
C22 C 0.0656(4) 0.3740(3) 0.2005(2) 0.0655(14) Uani 1 1 d . . .
C23 C 0.0581(5) 0.4136(3) 0.1547(3) 0.091(2) Uani 1 1 d . . .
H23 H 0.0439 0.4577 0.1585 0.109 Uiso 1 1 calc R . .
C24 C 0.0715(7) 0.3881(4) 0.1035(3) 0.120(3) Uani 1 1 d . . .
H24 H 0.0661 0.415 0.0731 0.144 Uiso 1 1 calc R . .
C25 C 0.0929(7) 0.3229(3) 0.0973(3) 0.109(3) Uani 1 1 d . . .
H25 H 0.1023 0.3056 0.0629 0.131 Uiso 1 1 calc R . .
C26 C 0.1002(5) 0.2838(3) 0.1427(2) 0.0745(17) Uani 1 1 d . . .
H26 H 0.1143 0.2397 0.1386 0.089 Uiso 1 1 calc R . .
C27 C 0.0140(5) 0.4608(3) 0.2573(3) 0.0897(19) Uani 1 1 d . . .
H27A H 0.0094 0.471 0.2952 0.135 Uiso 1 1 calc R . .
H27B H -0.0471 0.4615 0.2401 0.135 Uiso 1 1 calc R . .
H27C H 0.0529 0.4926 0.2403 0.135 Uiso 1 1 calc R . .
O2 O 0.0545(3) 0.39669(18) 0.25145(15) 0.0716(10) Uani 1 1 d . . .
C31 C 0.2719(3) 0.4602(2) 0.29692(18) 0.0488(11) Uani 1 1 d . . .
C32 C 0.2786(4) 0.4792(3) 0.2430(2) 0.0620(13) Uani 1 1 d . . .
C33 C 0.2465(5) 0.5401(3) 0.2257(3) 0.0818(17) Uani 1 1 d . . .
H33 H 0.2493 0.5524 0.1894 0.098 Uiso 1 1 calc R . .
C34 C 0.2113(5) 0.5806(3) 0.2627(3) 0.0861(19) Uani 1 1 d . . .
H34 H 0.1902 0.6214 0.2511 0.103 Uiso 1 1 calc R . .
C35 C 0.2048(4) 0.5655(3) 0.3166(3) 0.0815(17) Uani 1 1 d . . .
H35 H 0.1809 0.5953 0.3412 0.098 Uiso 1 1 calc R . .
C36 C 0.2354(3) 0.5036(3) 0.3334(2) 0.0616(13) Uani 1 1 d . . .
H36 H 0.2311 0.4916 0.3697 0.074 Uiso 1 1 calc R . .
C37 C 0.3621(10) 0.4584(4) 0.1630(4) 0.183(6) Uani 1 1 d . . .
H37A H 0.4123 0.4295 0.1543 0.275 Uiso 1 1 calc R . .
H37B H 0.3866 0.5012 0.1706 0.275 Uiso 1 1 calc R . .
H37C H 0.3182 0.4606 0.1328 0.275 Uiso 1 1 calc R . .
O3 O 0.3169(3) 0.43456(18) 0.20922(14) 0.0740(10) Uani 1 1 d . . .
C41 C 0.4425(3) 0.3822(2) 0.3056(2) 0.0491(11) Uani 1 1 d . . .
C42 C 0.4986(3) 0.4254(2) 0.3378(2) 0.0587(13) Uani 1 1 d . . .
C43 C 0.5915(4) 0.4322(3) 0.3253(3) 0.090(2) Uani 1 1 d . . .
H43 H 0.6301 0.4599 0.3459 0.108 Uiso 1 1 calc R . .
C44 C 0.6270(4) 0.3980(4) 0.2824(4) 0.104(2) Uani 1 1 d . . .
H44 H 0.6893 0.4037 0.2738 0.125 Uiso 1 1 calc R . .
C45 C 0.5734(5) 0.3563(3) 0.2524(3) 0.094(2) Uani 1 1 d . . .
H45 H 0.5992 0.3334 0.2239 0.113 Uiso 1 1 calc R . .
C46 C 0.4792(4) 0.3474(3) 0.2640(2) 0.0668(14) Uani 1 1 d . . .
H46 H 0.4422 0.3184 0.2437 0.08 Uiso 1 1 calc R . .
C47 C 0.5111(4) 0.4989(3) 0.4118(3) 0.0865(19) Uani 1 1 d . . .
H47A H 0.4717 0.5198 0.4374 0.13 Uiso 1 1 calc R . .
H47B H 0.5406 0.5314 0.3901 0.13 Uiso 1 1 calc R . .
H47C H 0.5581 0.4737 0.431 0.13 Uiso 1 1 calc R . .
O4 O 0.4562(2) 0.45701(16) 0.37760(15) 0.0651(9) Uani 1 1 d . . .
C51 C 0.3986(4) 0.1713(3) 0.2168(2) 0.0692(16) Uani 1 1 d . . .
C52 C 0.4032(5) 0.2113(4) 0.1737(2) 0.0817(19) Uani 1 1 d . . .
C53 C 0.4752(7) 0.2066(5) 0.1364(3) 0.124(3) Uani 1 1 d . . .
H53 H 0.4789 0.2352 0.1071 0.148 Uiso 1 1 calc R . .
C54 C 0.5407(8) 0.1572(6) 0.1453(5) 0.141(5) Uani 1 1 d . . .
H54 H 0.5892 0.1531 0.1213 0.17 Uiso 1 1 calc R . .
C55 C 0.5367(5) 0.1161(6) 0.1862(4) 0.127(4) Uani 1 1 d . . .
H55 H 0.5818 0.0837 0.1906 0.152 Uiso 1 1 calc R . .
C56 C 0.4653(4) 0.1207(3) 0.2232(2) 0.0795(18) Uani 1 1 d . . .
H56 H 0.4616 0.091 0.2516 0.095 Uiso 1 1 calc R . .
C57 C 0.3306(8) 0.2964(5) 0.1212(3) 0.148(4) Uani 1 1 d . . .
H57A H 0.2745 0.3221 0.1208 0.223 Uiso 1 1 calc R . .
H57B H 0.3301 0.2684 0.0899 0.223 Uiso 1 1 calc R . .
H57C H 0.3838 0.3249 0.1205 0.223 Uiso 1 1 calc R . .
O5 O 0.3355(4) 0.2580(2) 0.16906(14) 0.0868(13) Uani 1 1 d . . .
C61 C 0.3334(4) 0.1136(3) 0.31510(19) 0.0588(13) Uani 1 1 d . . .
C62 C 0.4190(4) 0.1173(3) 0.3448(2) 0.0678(15) Uani 1 1 d . . .
C63 C 0.4436(6) 0.0660(5) 0.3809(3) 0.103(3) Uani 1 1 d . . .
H63 H 0.4998 0.0677 0.4009 0.124 Uiso 1 1 calc R . .
C64 C 0.3862(9) 0.0149(5) 0.3866(3) 0.117(3) Uani 1 1 d . . .
H64 H 0.4045 -0.0189 0.4098 0.14 Uiso 1 1 calc R . .
C65 C 0.3020(7) 0.0106(3) 0.3594(3) 0.096(2) Uani 1 1 d . . .
H65 H 0.2626 -0.0246 0.3653 0.115 Uiso 1 1 calc R . .
C66 C 0.2758(5) 0.0594(3) 0.3230(2) 0.0711(15) Uani 1 1 d . . .
H66 H 0.2192 0.056 0.3036 0.085 Uiso 1 1 calc R . .
C67 C 0.5694(5) 0.1693(5) 0.3500(4) 0.126(3) Uani 1 1 d . . .
H67A H 0.5964 0.2113 0.3431 0.189 Uiso 1 1 calc R . .
H67B H 0.5992 0.1368 0.3285 0.189 Uiso 1 1 calc R . .
H67C H 0.5782 0.1587 0.3879 0.189 Uiso 1 1 calc R . .
O6 O 0.4713(3) 0.1710(2) 0.33612(18) 0.0867(13) Uani 1 1 d . . .
C71 C 0.3529(4) 0.2477(3) 0.44001(18) 0.0591(13) Uani 1 1 d . . .
C72 C 0.3335(5) 0.1863(3) 0.4616(2) 0.0662(15) Uani 1 1 d . . .
C73 C 0.4006(7) 0.1519(4) 0.4909(2) 0.100(3) Uani 1 1 d . . .
H73 H 0.3881 0.1109 0.5052 0.12 Uiso 1 1 calc R . .
C74 C 0.4868(8) 0.1806(6) 0.4980(3) 0.121(3) Uani 1 1 d . . .
H74 H 0.5332 0.1577 0.5173 0.145 Uiso 1 1 calc R . .
C75 C 0.5081(5) 0.2419(6) 0.4781(3) 0.112(3) Uani 1 1 d . . .
H75 H 0.5673 0.2594 0.4847 0.135 Uiso 1 1 calc R . .
C76 C 0.4419(4) 0.2775(4) 0.4482(2) 0.0836(19) Uani 1 1 d . . .
H76 H 0.4551 0.3186 0.4343 0.1 Uiso 1 1 calc R . .
C77 C 0.2181(7) 0.1073(3) 0.4769(3) 0.116(3) Uani 1 1 d . . .
H77A H 0.1521 0.1016 0.4705 0.175 Uiso 1 1 calc R . .
H77B H 0.2311 0.1122 0.5152 0.175 Uiso 1 1 calc R . .
H77C H 0.2507 0.0698 0.4637 0.175 Uiso 1 1 calc R . .
O7 O 0.2478(4) 0.16343(17) 0.44959(15) 0.0763(11) Uani 1 1 d . . .
C81 C 0.1634(3) 0.2978(2) 0.45265(16) 0.0454(10) Uani 1 1 d . . .
C82 C 0.1803(4) 0.3344(2) 0.49989(18) 0.0512(12) Uani 1 1 d . . .
C83 C 0.1085(5) 0.3450(2) 0.5353(2) 0.0673(15) Uani 1 1 d . . .
H83 H 0.1192 0.369 0.567 0.081 Uiso 1 1 calc R . .
C84 C 0.0215(5) 0.3198(3) 0.5232(2) 0.0746(16) Uani 1 1 d . . .
H84 H -0.0268 0.3277 0.5468 0.09 Uiso 1 1 calc R . .
C85 C 0.0036(4) 0.2828(3) 0.4769(2) 0.0692(14) Uani 1 1 d . . .
H85 H -0.0558 0.2661 0.4693 0.083 Uiso 1 1 calc R . .
C86 C 0.0758(3) 0.2712(3) 0.44199(19) 0.0579(12) Uani 1 1 d . . .
H86 H 0.0654 0.2453 0.4113 0.07 Uiso 1 1 calc R . .
C87 C 0.2939(6) 0.3969(4) 0.5517(3) 0.107(2) Uani 1 1 d . . .
H87A H 0.3578 0.4103 0.5488 0.161 Uiso 1 1 calc R . .
H87B H 0.2872 0.3724 0.5846 0.161 Uiso 1 1 calc R . .
H87C H 0.2545 0.4348 0.5524 0.161 Uiso 1 1 calc R . .
O8 O 0.2677(3) 0.35748(17) 0.50659(13) 0.0648(9) Uani 1 1 d . . .
C6 C -0.1543(10) 0.2837(9) 0.0995(7) 0.248(9) Uani 1 1 d . . .
H6A H -0.0971 0.3081 0.1028 0.372 Uiso 1 1 calc R . .
H6B H -0.1752 0.2826 0.062 0.372 Uiso 1 1 calc R . .
H6C H -0.1438 0.2399 0.1122 0.372 Uiso 1 1 calc R . .
C7 C -0.2264(7) 0.3153(6) 0.1324(4) 0.140(3) Uani 1 1 d . . .
C8 C -0.3218(9) 0.3166(7) 0.1078(5) 0.181(5) Uani 1 1 d . . .
H8A H -0.3627 0.3392 0.1316 0.272 Uiso 1 1 calc R . .
H8B H -0.3436 0.2726 0.1024 0.272 Uiso 1 1 calc R . .
H8C H -0.3211 0.3387 0.0734 0.272 Uiso 1 1 calc R . .
O10 O -0.2103(7) 0.3558(4) 0.1683(4) 0.196(4) Uani 1 1 d . . .
C9 C -0.0044(8) 0.4959(4) 0.4239(4) 0.144(4) Uani 1 1 d . . .
H9A H 0.055 0.5064 0.441 0.216 Uiso 1 1 calc R . .
H9B H -0.0509 0.4932 0.4511 0.216 Uiso 1 1 calc R . .
H9C H -0.0215 0.5294 0.3981 0.216 Uiso 1 1 calc R . .
C10 C 0.0022(5) 0.4329(3) 0.3957(2) 0.0815(17) Uani 1 1 d . . .
C90 C -0.0876(6) 0.3988(5) 0.3788(4) 0.136(3) Uani 1 1 d . . .
H90A H -0.0752 0.367 0.3512 0.203 Uiso 1 1 calc R . .
H90B H -0.1316 0.4303 0.3646 0.203 Uiso 1 1 calc R . .
H90C H -0.1129 0.3773 0.4097 0.203 Uiso 1 1 calc R . .
O11 O 0.0767(3) 0.4099(2) 0.38540(19) 0.0897(13) Uani 1 1 d . . .
P5 P 0.23708(14) -0.07214(8) 0.53492(7) 0.0811(5) Uani 1 1 d . . .
F1 F 0.2171(5) -0.0522(3) 0.4750(2) 0.188(3) Uani 1 1 d . . .
F2 F 0.2588(4) -0.0931(3) 0.59604(19) 0.149(2) Uani 1 1 d . . .
F3 F 0.3013(7) -0.1270(5) 0.5162(5) 0.274(5) Uani 1 1 d . . .
F4 F 0.3156(6) -0.0228(4) 0.5395(3) 0.224(4) Uani 1 1 d . . .
F5 F 0.1698(6) -0.0231(4) 0.5548(4) 0.247(4) Uani 1 1 d . . .
F6 F 0.1544(5) -0.1232(3) 0.5302(2) 0.162(2) Uani 1 1 d . . .
P6 P 0.72035(17) 0.39684(16) 0.50812(9) 0.1260(9) Uani 1 1 d . . .
F9 F 0.8256(5) 0.4076(6) 0.5171(4) 0.241(4) Uani 1 1 d . . .
F10 F 0.7494(8) 0.3350(4) 0.4830(5) 0.261(5) Uani 1 1 d . . .
F11 F 0.6968(5) 0.4695(4) 0.5317(3) 0.209(3) Uani 1 1 d . . .
F12 F 0.6108(4) 0.3883(4) 0.5001(3) 0.184(3) Uani 1 1 d . . .
F13 F 0.7224(4) 0.4323(3) 0.4528(2) 0.158(2) Uani 1 1 d . . .
F14 F 0.7104(8) 0.3675(7) 0.5624(4) 0.332(8) Uani 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
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
P3 Pd1 P1 95.05(4) . . ?
P3 Pd1 Cl1 177.76(5) . . ?
P1 Pd1 Cl1 86.49(5) . . ?
P3 Pd1 Cl2 87.14(5) . . ?
P1 Pd1 Cl2 175.82(5) . . ?
Cl1 Pd1 Cl2 91.42(5) . . ?
C11 P1 C21 107.3(2) . . ?
C11 P1 C1 103.9(2) . . ?
C21 P1 C1 103.96(19) . . ?
C11 P1 Pd1 115.09(15) . . ?
C21 P1 Pd1 110.74(17) . . ?
C1 P1 Pd1 114.97(14) . . ?
C41 P2 C31 109.3(2) . . ?
C41 P2 C5 114.8(2) . . ?
C31 P2 C5 106.1(2) . . ?
C41 P2 C2 108.5(2) . . ?
C31 P2 C2 113.9(2) . . ?
C5 P2 C2 104.38(19) . . ?
C61 P3 C51 104.3(3) . . ?
C61 P3 C3 100.3(2) . . ?
C51 P3 C3 110.9(2) . . ?
C61 P3 Pd1 113.42(19) . . ?
C51 P3 Pd1 113.43(17) . . ?
C3 P3 Pd1 113.45(14) . . ?
C71 P4 C81 110.9(2) . . ?
C71 P4 C5 112.2(2) . . ?
C81 P4 C5 106.6(2) . . ?
C71 P4 C4 110.7(2) . . ?
C81 P4 C4 112.5(2) . . ?
C5 P4 C4 103.65(19) . . ?
C4 C1 C2 87.7(3) . . ?
C4 C1 P1 112.4(3) . . ?
C2 C1 P1 109.5(3) . . ?
C4 C1 H1 114.8 . . ?
C2 C1 H1 114.8 . . ?
P1 C1 H1 114.8 . . ?
C3 C2 C1 89.1(3) . . ?
C3 C2 P2 108.6(3) . . ?
C1 C2 P2 111.3(3) . . ?
C3 C2 H2 115 . . ?
C1 C2 H2 115 . . ?
P2 C2 H2 115 . . ?
C2 C3 C4 87.5(3) . . ?
C2 C3 P3 118.5(3) . . ?
C4 C3 P3 108.3(3) . . ?
C2 C3 H3 113.2 . . ?
C4 C3 H3 113.2 . . ?
P3 C3 H3 113.2 . . ?
C1 C4 C3 88.7(3) . . ?
C1 C4 P4 112.4(3) . . ?
C3 C4 P4 108.8(3) . . ?
C1 C4 H4 114.7 . . ?
C3 C4 H4 114.7 . . ?
P4 C4 H4 114.7 . . ?
P2 C5 P4 117.9(2) . . ?
P2 C5 H5A 107.8 . . ?
P4 C5 H5A 107.8 . . ?
P2 C5 H5B 107.8 . . ?
P4 C5 H5B 107.8 . . ?
H5A C5 H5B 107.2 . . ?
C16 C11 C12 119.2(5) . . ?
C16 C11 P1 120.9(4) . . ?
C12 C11 P1 119.9(4) . . ?
O1 C12 C13 121.6(6) . . ?
O1 C12 C11 116.6(4) . . ?
C13 C12 C11 121.7(6) . . ?
C14 C13 C12 117.5(7) . . ?
C14 C13 H13 121.2 . . ?
C12 C13 H13 121.2 . . ?
C13 C14 C15 121.6(7) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 H14 119.2 . . ?
C14 C15 C16 120.0(8) . . ?
C14 C15 H15 120 . . ?
C16 C15 H15 120 . . ?
C11 C16 C15 119.4(7) . . ?
C11 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 O1 C17 117.6(5) . . ?
C22 C21 C26 118.1(4) . . ?
C22 C21 P1 125.4(4) . . ?
C26 C21 P1 116.5(4) . . ?
O2 C22 C21 116.6(4) . . ?
O2 C22 C23 123.0(5) . . ?
C21 C22 C23 120.4(5) . . ?
C24 C23 C22 120.6(6) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.4(6) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 118.9(6) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C25 C26 C21 121.7(5) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C22 O2 C27 117.6(4) . . ?
C36 C31 C32 118.7(5) . . ?
C36 C31 P2 122.9(4) . . ?
C32 C31 P2 118.2(4) . . ?
O3 C32 C31 115.8(4) . . ?
O3 C32 C33 123.3(5) . . ?
C31 C32 C33 120.9(6) . . ?
C34 C33 C32 118.2(6) . . ?
C34 C33 H33 120.9 . . ?
C32 C33 H33 120.9 . . ?
C33 C34 C35 123.9(6) . . ?
C33 C34 H34 118 . . ?
C35 C34 H34 118 . . ?
C34 C35 C36 117.4(6) . . ?
C34 C35 H35 121.3 . . ?
C36 C35 H35 121.3 . . ?
C31 C36 C35 121.0(5) . . ?
C31 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C32 O3 C37 117.6(5) . . ?
C46 C41 C42 121.3(4) . . ?
C46 C41 P2 121.4(4) . . ?
C42 C41 P2 116.9(4) . . ?
O4 C42 C43 125.2(5) . . ?
O4 C42 C41 116.7(4) . . ?
C43 C42 C41 118.1(5) . . ?
C44 C43 C42 120.0(6) . . ?
C44 C43 H43 120 . . ?
C42 C43 H43 120 . . ?
C45 C44 C43 121.5(6) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 120.4(6) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 118.7(5) . . ?
C41 C46 H46 120.7 . . ?
C45 C46 H46 120.7 . . ?
O4 C47 H47A 109.5 . . ?
O4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C42 O4 C47 118.1(4) . . ?
C52 C51 C56 118.9(5) . . ?
C52 C51 P3 122.6(5) . . ?
C56 C51 P3 118.2(5) . . ?
C51 C52 O5 116.2(5) . . ?
C51 C52 C53 122.0(8) . . ?
O5 C52 C53 121.8(8) . . ?
C54 C53 C52 116.8(9) . . ?
C54 C53 H53 121.6 . . ?
C52 C53 H53 121.6 . . ?
C55 C54 C53 122.7(8) . . ?
C55 C54 H54 118.7 . . ?
C53 C54 H54 118.7 . . ?
C54 C55 C56 120.4(10) . . ?
C54 C55 H55 119.8 . . ?
C56 C55 H55 119.8 . . ?
C55 C56 C51 119.1(8) . . ?
C55 C56 H56 120.5 . . ?
C51 C56 H56 120.5 . . ?
O5 C57 H57A 109.5 . . ?
O5 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O5 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C52 O5 C57 118.4(6) . . ?
C66 C61 C62 118.5(5) . . ?
C66 C61 P3 120.3(4) . . ?
C62 C61 P3 121.0(5) . . ?
O6 C62 C61 116.1(5) . . ?
O6 C62 C63 125.1(6) . . ?
C61 C62 C63 118.8(7) . . ?
C64 C63 C62 120.2(7) . . ?
C64 C63 H63 119.9 . . ?
C62 C63 H63 119.9 . . ?
C63 C64 C65 122.4(7) . . ?
C63 C64 H64 118.8 . . ?
C65 C64 H64 118.8 . . ?
C64 C65 C66 119.2(8) . . ?
C64 C65 H65 120.4 . . ?
C66 C65 H65 120.4 . . ?
C65 C66 C61 120.9(7) . . ?
C65 C66 H66 119.6 . . ?
C61 C66 H66 119.6 . . ?
O6 C67 H67A 109.5 . . ?
O6 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
O6 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C62 O6 C67 119.1(6) . . ?
C72 C71 C76 121.3(5) . . ?
C72 C71 P4 116.3(4) . . ?
C76 C71 P4 122.1(5) . . ?
O7 C72 C73 123.9(7) . . ?
O7 C72 C71 115.0(5) . . ?
C73 C72 C71 121.0(7) . . ?
C74 C73 C72 117.3(8) . . ?
C74 C73 H73 121.3 . . ?
C72 C73 H73 121.3 . . ?
C73 C74 C75 123.3(8) . . ?
C73 C74 H74 118.4 . . ?
C75 C74 H74 118.4 . . ?
C74 C75 C76 120.6(8) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 H75 119.7 . . ?
C75 C76 C71 116.4(8) . . ?
C75 C76 H76 121.8 . . ?
C71 C76 H76 121.8 . . ?
O7 C77 H77A 109.5 . . ?
O7 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O7 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C72 O7 C77 118.0(6) . . ?
C86 C81 C82 120.0(4) . . ?
C86 C81 P4 123.0(3) . . ?
C82 C81 P4 117.0(4) . . ?
O8 C82 C83 125.1(5) . . ?
O8 C82 C81 115.2(4) . . ?
C83 C82 C81 119.7(5) . . ?
C84 C83 C82 119.4(5) . . ?
C84 C83 H83 120.3 . . ?
C82 C83 H83 120.3 . . ?
C83 C84 C85 121.8(5) . . ?
C83 C84 H84 119.1 . . ?
C85 C84 H84 119.1 . . ?
C84 C85 C86 118.8(5) . . ?
C84 C85 H85 120.6 . . ?
C86 C85 H85 120.6 . . ?
C85 C86 C81 120.3(5) . . ?
C85 C86 H86 119.9 . . ?
C81 C86 H86 119.9 . . ?
O8 C87 H87A 109.5 . . ?
O8 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
O8 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C82 O8 C87 121.3(5) . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O10 C7 C8 115.7(11) . . ?
O10 C7 C6 124.8(11) . . ?
C8 C7 C6 115.8(11) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O11 C10 C9 121.0(8) . . ?
O11 C10 C90 121.0(7) . . ?
C9 C10 C90 118.0(8) . . ?
C10 C90 H90A 109.5 . . ?
C10 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C10 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
F5 P5 F4 90.7(6) . . ?
F5 P5 F3 175.4(7) . . ?
F4 P5 F3 93.4(6) . . ?
F5 P5 F1 91.9(5) . . ?
F4 P5 F1 90.6(3) . . ?
F3 P5 F1 90.1(6) . . ?
F5 P5 F6 88.7(5) . . ?
F4 P5 F6 179.5(5) . . ?
F3 P5 F6 87.1(5) . . ?
F1 P5 F6 89.3(3) . . ?
F5 P5 F2 88.9(5) . . ?
F4 P5 F2 89.2(3) . . ?
F3 P5 F2 89.1(5) . . ?
F1 P5 F2 179.2(5) . . ?
F6 P5 F2 90.9(3) . . ?
F10 P6 F14 93.8(7) . . ?
F10 P6 F9 83.9(6) . . ?
F14 P6 F9 92.9(6) . . ?
F10 P6 F13 91.2(5) . . ?
F14 P6 F13 174.0(5) . . ?
F9 P6 F13 90.8(4) . . ?
F10 P6 F12 98.3(6) . . ?
F14 P6 F12 86.7(5) . . ?
F9 P6 F12 177.7(6) . . ?
F13 P6 F12 89.4(4) . . ?
F10 P6 F11 173.5(5) . . ?
F14 P6 F11 91.2(7) . . ?
F9 P6 F11 91.8(6) . . ?
F13 P6 F11 84.0(4) . . ?
F12 P6 F11 86.0(4) . . ?
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 P3 2.2403(13) . ?
Pd1 P1 2.2546(13) . ?
Pd1 Cl1 2.3288(14) . ?
Pd1 Cl2 2.3436(14) . ?
P1 C11 1.811(5) . ?
P1 C21 1.826(5) . ?
P1 C1 1.859(4) . ?
P2 C41 1.790(4) . ?
P2 C31 1.791(5) . ?
P2 C5 1.803(4) . ?
P2 C2 1.818(4) . ?
P3 C61 1.807(5) . ?
P3 C51 1.831(5) . ?
P3 C3 1.858(4) . ?
P4 C71 1.774(5) . ?
P4 C81 1.780(4) . ?
P4 C5 1.806(4) . ?
P4 C4 1.816(4) . ?
C1 C4 1.557(6) . ?
C1 C2 1.558(6) . ?
C1 H1 0.98 . ?
C2 C3 1.555(6) . ?
C2 H2 0.98 . ?
C3 C4 1.566(5) . ?
C3 H3 0.98 . ?
C4 H4 0.98 . ?
C5 H5 0.97 . ?
C5 H5 0.97 . ?
C11 C16 1.380(8) . ?
C11 C12 1.404(7) . ?
C12 O1 1.359(6) . ?
C12 C13 1.387(8) . ?
C13 C14 1.376(11) . ?
C13 H13 0.93 . ?
C14 C15 1.386(13) . ?
C14 H14 0.93 . ?
C15 C16 1.391(10) . ?
C15 H15 0.93 . ?
C16 H16 0.93 . ?
C17 O1 1.417(7) . ?
C17 H17A 0.96 . ?
C17 H17B 0.96 . ?
C17 H17C 0.96 . ?
C21 C22 1.373(7) . ?
C21 C26 1.417(7) . ?
C22 O2 1.350(6) . ?
C22 C23 1.389(8) . ?
C23 C24 1.383(10) . ?
C23 H23 0.93 . ?
C24 C25 1.378(10) . ?
C24 H24 0.93 . ?
C25 C26 1.376(8) . ?
C25 H25 0.93 . ?
C26 H26 0.93 . ?
C27 O2 1.443(7) . ?
C27 H27A 0.96 . ?
C27 H27B 0.96 . ?
C27 H27C 0.96 . ?
C31 C36 1.378(7) . ?
C31 C32 1.388(7) . ?
C32 O3 1.363(7) . ?
C32 C33 1.390(8) . ?
C33 C34 1.343(9) . ?
C33 H33 0.93 . ?
C34 C35 1.367(9) . ?
C34 H34 0.93 . ?
C35 C36 1.399(8) . ?
C35 H35 0.93 . ?
C36 H36 0.93 . ?
C37 O3 1.412(8) . ?
C37 H37A 0.96 . ?
C37 H37B 0.96 . ?
C37 H37C 0.96 . ?
C41 C46 1.366(7) . ?
C41 C42 1.418(7) . ?
C42 O4 1.335(6) . ?
C42 C43 1.383(8) . ?
C43 C44 1.379(10) . ?
C43 H43 0.93 . ?
C44 C45 1.351(10) . ?
C44 H44 0.93 . ?
C45 C46 1.400(8) . ?
C45 H45 0.93 . ?
C46 H46 0.93 . ?
C47 O4 1.420(6) . ?
C47 H47A 0.96 . ?
C47 H47B 0.96 . ?
C47 H47C 0.96 . ?
C51 C52 1.343(9) . ?
C51 C56 1.413(9) . ?
C52 O5 1.364(8) . ?
C52 C53 1.406(10) . ?
C53 C54 1.392(15) . ?
C53 H53 0.93 . ?
C54 C55 1.316(15) . ?
C54 H54 0.93 . ?
C55 C56 1.392(10) . ?
C55 H55 0.93 . ?
C56 H56 0.93 . ?
C57 O5 1.415(8) . ?
C57 H57A 0.96 . ?
C57 H57B 0.96 . ?
C57 H57C 0.96 . ?
C61 C66 1.401(8) . ?
C61 C62 1.409(8) . ?
C62 O6 1.351(8) . ?
C62 C63 1.413(10) . ?
C63 C64 1.341(12) . ?
C63 H63 0.93 . ?
C64 C65 1.363(12) . ?
C64 H64 0.93 . ?
C65 C66 1.385(9) . ?
C65 H65 0.93 . ?
C66 H66 0.93 . ?
C67 O6 1.436(8) . ?
C67 H67A 0.96 . ?
C67 H67B 0.96 . ?
C67 H67C 0.96 . ?
C71 C72 1.396(8) . ?
C71 C76 1.421(8) . ?
C72 O7 1.337(7) . ?
C72 C73 1.374(9) . ?
C73 C74 1.374(13) . ?
C73 H73 0.93 . ?
C74 C75 1.385(13) . ?
C74 H74 0.93 . ?
C75 C76 1.387(11) . ?
C75 H75 0.93 . ?
C76 H76 0.93 . ?
C77 O7 1.404(7) . ?
C77 H77A 0.96 . ?
C77 H77B 0.96 . ?
C77 H77C 0.96 . ?
C81 C86 1.386(7) . ?
C81 C82 1.398(6) . ?
C82 O8 1.343(6) . ?
C82 C83 1.386(7) . ?
C83 C84 1.374(9) . ?
C83 H83 0.93 . ?
C84 C85 1.385(8) . ?
C84 H84 0.93 . ?
C85 C86 1.386(7) . ?
C85 H85 0.93 . ?
C86 H86 0.93 . ?
C87 O8 1.413(7) . ?
C87 H87A 0.96 . ?
C87 H87B 0.96 . ?
C87 H87C 0.96 . ?
C6 C7 1.481(16) . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
C7 O10 1.227(12) . ?
C7 C8 1.477(15) . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 C10 1.470(11) . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 O11 1.200(7) . ?
C10 C90 1.510(11) . ?
C90 H90A 0.96 . ?
C90 H90B 0.96 . ?
C90 H90C 0.96 . ?
P5 F5 1.484(6) . ?
P5 F4 1.512(6) . ?
P5 F3 1.532(7) . ?
P5 F1 1.547(5) . ?
P5 F6 1.581(6) . ?
P5 F2 1.585(5) . ?
P6 F10 1.474(8) . ?
P6 F14 1.475(7) . ?
P6 F9 1.533(8) . ?
P6 F13 1.545(6) . ?
P6 F12 1.584(7) . ?
P6 F11 1.635(8) . ?
