Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2006

data_global
_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
_ccdc_journal_manuscript_code    d
_publ_contact_author_name        'Pierre Braunstein'
_publ_contact_author_address     
'LCC, Univ. L. Pasteur, Inst. Le Bel, 4 rue B. Pascal, Strasbourg, France'
_publ_contact_author_email       braunst@chimie.u-strasbg.fr
_publ_contact_author_phone       '+ 33 390 241 308'
_publ_contact_author_fax         '+ 33 390 241 322'
loop_
_publ_author_name
_publ_author_address

P.Braunstein
'LCC, Univ. L. Pasteur, Inst. Le Bel, 4 rue B. Pascal, Strasbourg, France'
M.Knorr
"LCMI, Univ. de Franche-Comt\'e, 16, Route de Gray, 25030 Besan\,con, France."
I.Jourdain
"LCMI, Univ. de Franche-Comt\'e, 16, Route de Gray, 25030 Besan\,con, France"
C.Strohmann
'Inst. f. Anorg. Chem., Univ. W\"urzburg, Am Hubland, 97074 W\"urzburg, Germany'
A.Tiripicchio
'Dip. Chim. GIAF, Univ. Parma, Parco Area d. Scienze 17/A, 43100 Parma, Italy'
;
F.Ugozzoli
;
'Dip. Chim. GIAF, Univ. Parma, Parco Area d. Scienze 17/A, 43100 Parma, Italy'
_publ_section_title              
;

Insertion Reactions of Alkynes and Organic Isocyanides into
the Palladium-Carbon Bond of Dimetallic Fe-Pd Alkoxysilyl Complexes

;

data_br53
_database_code_depnum_ccdc_archive 'CCDC 615357'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ' C47 H45 Fe N O10 P2 Pd Si, C H2 Cl2'
_chemical_formula_sum            'C48 H47 Cl2 Fe N O10 P2 Pd Si'
_chemical_formula_weight         1121.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'
Si Si 0.0817 0.0704 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_int_tables_number      61

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

_cell_length_a                   23.378(3)
_cell_length_b                   21.533(3)
_cell_length_c                   20.077(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10107(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    48
_cell_measurement_theta_min      4
_cell_measurement_theta_max      25

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4576
_exptl_absorpt_coefficient_mu    0.891
_exptl_absorpt_correction_type   'psi scan'
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_T_max  0.837
_exptl_absorpt_process_details   difau

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Philips PW1100'
_diffrn_measurement_method       't/2t scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         3
_diffrn_standards_interval_count 50
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0.94
_diffrn_reflns_number            7070
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    1.1492
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.14
_diffrn_reflns_theta_max         23.07
_reflns_number_total             7070
_reflns_number_gt                2303
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Philips PW1100'
_computing_cell_refinement       'Philips PW1100'
_computing_data_reduction        difau
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ortep-3
_computing_publication_material  Platon

_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^)+(0.0504P)^2^+0.0000P] 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         7070
_refine_ls_number_parameters     583
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1857
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1338
_refine_ls_wR_factor_gt          0.1202
_refine_ls_goodness_of_fit_ref   0.645
_refine_ls_restrained_S_all      0.647
_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
Pd1 Pd 0.18736(3) 0.12473(3) 0.13110(4) 0.0492(3) Uani 1 1 d . . .
Fe1 Fe 0.08464(7) 0.10365(6) 0.07999(8) 0.0538(5) Uani 1 1 d . . .
P1 P 0.09826(13) 0.16016(12) -0.01078(16) 0.0521(9) Uani 1 1 d . . .
P2 P 0.21142(12) 0.19308(11) 0.05597(15) 0.0445(8) Uani 1 1 d . . .
Si1 Si 0.08689(17) 0.04946(14) 0.1757(2) 0.0700(12) Uani 1 1 d . . .
O1 O 0.0727(4) 0.2127(4) 0.1656(4) 0.080(3) Uani 1 1 d . . .
O2 O -0.0313(4) 0.0672(4) 0.0532(5) 0.094(3) Uani 1 1 d . . .
O3 O 0.1579(4) 0.0008(3) 0.0385(4) 0.088(3) Uani 1 1 d . . .
O4 O 0.1537(3) 0.0600(3) 0.2034(4) 0.068(2) Uani 1 1 d . . .
O5 O 0.0449(4) 0.0748(4) 0.2327(4) 0.093(3) Uani 1 1 d . . .
O6 O 0.0832(4) -0.0272(4) 0.1756(5) 0.107(3) Uani 1 1 d . . .
O7 O 0.2915(3) 0.0204(3) 0.1398(5) 0.100(3) Uani 1 1 d . . .
O8 O 0.3472(3) 0.0972(3) 0.1057(4) 0.075(3) Uani 1 1 d . . .
O9 O 0.3705(4) 0.0941(4) 0.2482(5) 0.099(3) Uani 1 1 d . . .
O10 O 0.3745(4) 0.1935(4) 0.2692(5) 0.113(4) Uani 1 1 d . . .
N1 N 0.2825(7) 0.1445(6) 0.3740(7) 0.128(5) Uani 1 1 d U . .
C1 C 0.0792(5) 0.1682(6) 0.1317(5) 0.065(4) Uani 1 1 d . . .
C2 C 0.0150(5) 0.0823(5) 0.0642(6) 0.061(4) Uani 1 1 d . . .
C3 C 0.1314(5) 0.0427(6) 0.0551(6) 0.065(4) Uani 1 1 d . . .
C4 C 0.1807(5) 0.0257(4) 0.2569(6) 0.081(4) Uani 1 1 d . . .
H4A H 0.2193 0.0400 0.2625 0.121 Uiso 1 1 calc R . .
H4B H 0.1809 -0.0177 0.2462 0.121 Uiso 1 1 calc R . .
H4C H 0.1598 0.0322 0.2975 0.121 Uiso 1 1 calc R . .
C5 C 0.0219(7) 0.0449(7) 0.2857(8) 0.160(7) Uani 1 1 d . . .
H5A H -0.0023 0.0730 0.3100 0.240 Uiso 1 1 calc R . .
H5B H 0.0520 0.0304 0.3143 0.240 Uiso 1 1 calc R . .
H5C H -0.0003 0.0102 0.2705 0.240 Uiso 1 1 calc R . .
C6 C 0.0495(6) -0.0639(5) 0.1430(7) 0.108(5) Uani 1 1 d . . .
H6A H 0.0579 -0.1062 0.1546 0.162 Uiso 1 1 calc R . .
H6B H 0.0552 -0.0581 0.0961 0.162 Uiso 1 1 calc R . .
H6C H 0.0105 -0.0547 0.1543 0.162 Uiso 1 1 calc R . .
C7 C 0.2438(4) 0.2628(4) 0.0885(5) 0.041(3) Uani 1 1 d . . .
C8 C 0.3006(5) 0.2680(5) 0.0971(6) 0.079(4) Uani 1 1 d U . .
H8 H 0.3235 0.2352 0.0832 0.095 Uiso 1 1 calc R . .
C9 C 0.3270(6) 0.3188(6) 0.1249(7) 0.097(4) Uani 1 1 d U . .
H9 H 0.3664 0.3199 0.1314 0.116 Uiso 1 1 calc R . .
C10 C 0.2927(6) 0.3678(6) 0.1429(6) 0.087(4) Uani 1 1 d U . .
H10 H 0.3094 0.4039 0.1590 0.104 Uiso 1 1 calc R . .
C11 C 0.2346(5) 0.3646(5) 0.1376(5) 0.065(3) Uani 1 1 d U . .
H11 H 0.2116 0.3971 0.1523 0.078 Uiso 1 1 calc R . .
C12 C 0.2108(5) 0.3120(4) 0.1098(5) 0.054(3) Uani 1 1 d U . .
H12 H 0.1712 0.3097 0.1054 0.065 Uiso 1 1 calc R . .
C13 C 0.2587(4) 0.1662(4) -0.0079(5) 0.044(3) Uani 1 1 d U . .
C14 C 0.2881(4) 0.2058(5) -0.0526(6) 0.062(3) Uani 1 1 d U . .
H14 H 0.2854 0.2485 -0.0462 0.074 Uiso 1 1 calc R . .
C15 C 0.3199(5) 0.1849(6) -0.1042(6) 0.078(4) Uani 1 1 d U . .
H15 H 0.3385 0.2130 -0.1319 0.094 Uiso 1 1 calc R . .
C16 C 0.3249(5) 0.1234(7) -0.1154(6) 0.091(4) Uani 1 1 d U . .
H16 H 0.3472 0.1092 -0.1507 0.110 Uiso 1 1 calc R . .
C17 C 0.2970(5) 0.0813(5) -0.0747(6) 0.081(4) Uani 1 1 d U . .
H17 H 0.3001 0.0389 -0.0829 0.098 Uiso 1 1 calc R . .
C18 C 0.2643(5) 0.1024(5) -0.0214(6) 0.058(3) Uani 1 1 d U . .
H18 H 0.2458 0.0738 0.0058 0.070 Uiso 1 1 calc R . .
C19 C 0.1508(4) 0.2207(4) 0.0075(5) 0.050(3) Uani 1 1 d . . .
H19A H 0.1647 0.2378 -0.0341 0.060 Uiso 1 1 calc R . .
H19B H 0.1320 0.2539 0.0318 0.060 Uiso 1 1 calc R . .
C20 C 0.1251(4) 0.1234(5) -0.0861(5) 0.045(3) Uani 1 1 d . . .
C21 C 0.1595(5) 0.1509(5) -0.1323(6) 0.061(3) Uani 1 1 d U . .
H21 H 0.1717 0.1913 -0.1244 0.073 Uiso 1 1 calc R . .
C22 C 0.1771(5) 0.1226(6) -0.1895(6) 0.088(4) Uani 1 1 d U . .
H22 H 0.1998 0.1437 -0.2200 0.106 Uiso 1 1 calc R . .
C23 C 0.1602(5) 0.0609(6) -0.2015(6) 0.079(4) Uani 1 1 d U . .
H23 H 0.1724 0.0398 -0.2394 0.095 Uiso 1 1 calc R . .
C24 C 0.1254(5) 0.0329(5) -0.1561(6) 0.070(4) Uani 1 1 d U . .
H24 H 0.1134 -0.0077 -0.1637 0.083 Uiso 1 1 calc R . .
C25 C 0.1073(5) 0.0629(5) -0.0989(6) 0.061(3) Uani 1 1 d U . .
H25 H 0.0833 0.0426 -0.0691 0.073 Uiso 1 1 calc R . .
C26 C 0.0378(5) 0.2064(5) -0.0425(8) 0.063(4) Uani 1 1 d . . .
C27 C 0.0246(5) 0.2112(6) -0.1084(8) 0.088(4) Uani 1 1 d U . .
H27 H 0.0465 0.1885 -0.1385 0.106 Uiso 1 1 calc R . .
C28 C -0.0193(6) 0.2478(6) -0.1338(8) 0.102(4) Uani 1 1 d U . .
H28 H -0.0274 0.2493 -0.1791 0.122 Uiso 1 1 calc R . .
C29 C -0.0495(6) 0.2811(7) -0.0888(9) 0.110(5) Uani 1 1 d U . .
H29 H -0.0787 0.3074 -0.1027 0.132 Uiso 1 1 calc R . .
C30 C -0.0369(7) 0.2759(7) -0.0239(10) 0.130(6) Uani 1 1 d U . .
H30 H -0.0589 0.2990 0.0057 0.156 Uiso 1 1 calc R . .
C31 C 0.0057(6) 0.2394(7) 0.0028(8) 0.121(6) Uani 1 1 d U . .
H31 H 0.0124 0.2372 0.0484 0.145 Uiso 1 1 calc R . .
C32 C 0.2679(4) 0.1252(5) 0.1691(6) 0.054(3) Uani 1 1 d . . .
C33 C 0.2890(6) 0.1577(5) 0.2180(6) 0.061(4) Uani 1 1 d . . .
C34 C 0.3050(5) 0.0741(6) 0.1372(7) 0.078(4) Uani 1 1 d . . .
C35 C 0.3825(5) 0.0503(6) 0.0756(7) 0.114(5) Uani 1 1 d . . .
H35A H 0.4132 0.0697 0.0518 0.172 Uiso 1 1 calc R . .
H35B H 0.3599 0.0260 0.0454 0.172 Uiso 1 1 calc R . .
H35C H 0.3979 0.0238 0.1097 0.172 Uiso 1 1 calc R . .
C36 C 0.3471(6) 0.1441(7) 0.2468(8) 0.088(5) Uani 1 1 d . . .
C37 C 0.4269(6) 0.1798(7) 0.3032(8) 0.165(8) Uani 1 1 d . . .
H37A H 0.4441 0.2178 0.3182 0.248 Uiso 1 1 calc R . .
H37B H 0.4525 0.1589 0.2734 0.248 Uiso 1 1 calc R . .
H37C H 0.4191 0.1536 0.3408 0.248 Uiso 1 1 calc R . .
C38 C 0.2560(6) 0.2092(5) 0.2562(7) 0.084(4) Uani 1 1 d . . .
H38A H 0.2834 0.2339 0.2811 0.101 Uiso 1 1 calc R . .
H38B H 0.2378 0.2364 0.2240 0.101 Uiso 1 1 calc R . .
C39 C 0.2108(8) 0.1852(7) 0.3041(8) 0.073(4) Uani 1 1 d . . .
C40 C 0.1536(10) 0.1953(6) 0.2916(10) 0.110(6) Uani 1 1 d . . .
H40 H 0.1443 0.2173 0.2532 0.132 Uiso 1 1 calc R . .
C41 C 0.1093(9) 0.1758(11) 0.3311(12) 0.134(9) Uani 1 1 d . . .
H41 H 0.0706 0.1821 0.3224 0.161 Uiso 1 1 calc R . .
C42 C 0.1311(13) 0.1457(8) 0.3853(12) 0.136(9) Uani 1 1 d . . .
H42 H 0.1020 0.1329 0.4137 0.164 Uiso 1 1 calc R . .
C43 C 0.1825(11) 0.1293(9) 0.4093(11) 0.108(7) Uani 1 1 d . . .
C44 C 0.2287(11) 0.1556(7) 0.3617(13) 0.120(7) Uani 1 1 d . . .
C45 C 0.2953(9) 0.1136(7) 0.4273(9) 0.150(6) Uani 1 1 d U . .
H45 H 0.3338 0.1046 0.4342 0.180 Uiso 1 1 calc R . .
C46 C 0.2573(10) 0.0928(7) 0.4747(8) 0.138(7) Uani 1 1 d U . .
H46 H 0.2695 0.0733 0.5135 0.166 Uiso 1 1 calc R . .
C47 C 0.1993(11) 0.1025(7) 0.4611(9) 0.148(7) Uani 1 1 d U . .
H47 H 0.1723 0.0887 0.4917 0.177 Uiso 1 1 calc R . .
C1S C 0.0505(5) 0.3688(7) 0.1923(6) 0.148(6) Uiso 1 1 d D . .
Cl1 Cl -0.0231(4) 0.3491(5) 0.1979(4) 0.400(5) Uiso 1 1 d D . .
Cl2 Cl 0.0600(4) 0.3898(4) 0.1094(5) 0.397(5) Uiso 1 1 d 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 0.0517(5) 0.0313(4) 0.0646(6) -0.0001(5) -0.0035(6) 0.0012(5)
Fe1 0.0517(11) 0.0370(9) 0.0726(13) -0.0027(9) 0.0013(11) -0.0055(8)
P1 0.048(2) 0.0352(18) 0.073(3) -0.0020(17) -0.0130(19) -0.0021(15)
P2 0.0486(19) 0.0278(15) 0.057(2) -0.0063(15) -0.0074(17) -0.0015(14)
Si1 0.077(3) 0.043(2) 0.090(3) 0.001(2) 0.010(3) -0.011(2)
O1 0.095(7) 0.065(6) 0.080(7) -0.023(5) 0.004(6) 0.011(5)
O2 0.069(7) 0.079(6) 0.133(9) -0.005(6) -0.022(7) -0.023(5)
O3 0.096(7) 0.048(5) 0.119(8) 0.004(6) 0.027(6) 0.022(5)
O4 0.094(7) 0.058(5) 0.051(6) 0.015(4) -0.011(5) -0.001(5)
O5 0.119(9) 0.097(7) 0.064(7) 0.023(6) 0.048(6) -0.006(6)
O6 0.139(9) 0.046(5) 0.135(9) 0.016(6) -0.026(7) -0.037(6)
O7 0.095(7) 0.033(4) 0.171(9) -0.023(6) -0.002(7) 0.003(5)
O8 0.051(6) 0.054(5) 0.120(8) -0.008(5) 0.012(5) 0.015(4)
O9 0.095(8) 0.074(6) 0.126(9) 0.004(6) -0.047(6) 0.019(6)
O10 0.076(7) 0.083(7) 0.181(11) -0.022(7) -0.057(7) -0.009(6)
N1 0.225(14) 0.080(9) 0.080(9) -0.022(7) -0.068(11) 0.089(9)
C1 0.091(10) 0.084(10) 0.020(7) 0.013(8) 0.000(8) -0.013(8)
C2 0.057(9) 0.035(7) 0.092(11) 0.006(7) -0.007(9) -0.010(6)
C3 0.047(8) 0.072(9) 0.076(10) 0.033(8) 0.036(7) 0.000(7)
C4 0.099(10) 0.048(7) 0.095(11) 0.024(7) -0.008(10) -0.015(7)
C5 0.193(19) 0.127(14) 0.160(18) -0.025(14) 0.077(15) -0.039(14)
C6 0.123(13) 0.054(9) 0.147(15) 0.009(10) -0.023(12) -0.013(9)
C7 0.033(7) 0.034(6) 0.057(8) -0.005(6) 0.000(6) -0.016(5)
C8 0.077(10) 0.050(7) 0.110(11) -0.031(7) -0.024(8) -0.002(7)
C9 0.093(10) 0.079(8) 0.118(10) -0.018(9) -0.015(9) -0.030(7)
C10 0.104(10) 0.059(7) 0.097(9) -0.018(7) -0.019(9) -0.029(8)
C11 0.097(8) 0.046(7) 0.052(7) -0.009(6) -0.011(8) -0.005(7)
C12 0.077(8) 0.033(6) 0.052(8) 0.003(6) -0.008(6) -0.008(6)
C13 0.058(7) 0.030(6) 0.043(7) 0.009(6) 0.002(6) -0.006(6)
C14 0.058(8) 0.051(7) 0.077(9) 0.000(7) 0.003(7) -0.012(6)
C15 0.074(8) 0.078(8) 0.083(9) 0.008(8) 0.024(7) -0.015(8)
C16 0.094(9) 0.086(8) 0.095(9) -0.008(9) 0.037(7) 0.012(9)
C17 0.098(10) 0.063(8) 0.083(9) -0.012(7) 0.032(8) 0.009(7)
C18 0.072(8) 0.045(6) 0.057(8) 0.003(6) 0.018(7) -0.008(6)
C19 0.029(7) 0.035(6) 0.086(9) 0.015(6) -0.012(7) -0.003(5)
C20 0.062(8) 0.029(6) 0.043(8) 0.001(7) -0.002(6) -0.007(6)
C21 0.089(8) 0.057(7) 0.037(7) 0.003(7) 0.001(8) -0.023(6)
C22 0.097(9) 0.094(9) 0.073(8) 0.006(9) -0.001(8) -0.025(9)
C23 0.084(9) 0.083(9) 0.070(9) -0.013(8) 0.001(7) 0.000(7)
C24 0.092(9) 0.049(7) 0.067(9) -0.016(7) 0.008(7) -0.014(7)
C25 0.069(8) 0.062(8) 0.051(8) -0.005(7) -0.002(7) -0.004(7)
C26 0.047(8) 0.038(7) 0.104(12) 0.011(8) -0.017(9) -0.013(6)
C27 0.061(9) 0.082(9) 0.122(12) 0.032(9) -0.006(9) 0.015(7)
C28 0.092(10) 0.088(9) 0.126(12) 0.026(9) -0.032(9) 0.015(8)
C29 0.070(10) 0.083(9) 0.178(15) 0.024(11) -0.014(11) 0.022(7)
C30 0.086(10) 0.115(10) 0.190(15) -0.009(12) 0.009(12) 0.040(8)
C31 0.077(10) 0.114(11) 0.173(14) -0.006(11) -0.016(10) 0.059(9)
C32 0.055(8) 0.031(6) 0.078(9) 0.002(7) -0.002(7) -0.011(7)
C33 0.089(11) 0.031(7) 0.062(9) 0.010(7) -0.010(8) 0.009(7)
C34 0.051(9) 0.060(9) 0.124(13) -0.015(10) 0.043(10) 0.012(8)
C35 0.093(12) 0.105(11) 0.145(15) -0.004(11) 0.014(11) 0.026(10)
C36 0.078(12) 0.077(12) 0.110(13) 0.010(11) -0.045(10) 0.004(10)
C37 0.120(15) 0.182(17) 0.194(19) 0.049(15) -0.073(14) -0.062(13)
C38 0.105(12) 0.051(9) 0.097(12) -0.002(9) -0.031(10) 0.011(9)
C39 0.101(14) 0.056(10) 0.063(12) -0.044(9) -0.017(11) 0.023(9)
C40 0.104(15) 0.073(11) 0.15(2) -0.057(12) -0.032(16) 0.033(12)
C41 0.094(16) 0.15(2) 0.16(2) -0.097(18) 0.016(16) 0.030(15)
C42 0.21(3) 0.066(14) 0.14(2) -0.027(13) 0.000(18) -0.033(15)
C43 0.17(2) 0.074(13) 0.082(15) -0.046(12) -0.057(17) 0.041(15)
C44 0.22(3) 0.026(8) 0.119(19) -0.024(11) -0.05(2) 0.030(13)
C45 0.273(16) 0.099(10) 0.077(11) -0.023(10) -0.034(12) 0.109(11)
C46 0.268(19) 0.089(9) 0.058(10) -0.002(8) -0.013(13) 0.102(12)
C47 0.29(2) 0.077(10) 0.076(11) -0.023(9) -0.015(16) 0.072(14)

_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 C32 2.032(10) . ?
Pd1 O4 2.161(7) . ?
Pd1 P2 2.181(3) . ?
Pd1 Fe1 2.6505(18) . ?
Pd1 Si1 2.991(4) . ?
Fe1 C2 1.720(12) . ?
Fe1 C1 1.740(13) . ?
Fe1 C3 1.779(12) . ?
Fe1 P1 2.214(3) . ?
Fe1 Si1 2.249(4) . ?
P1 C20 1.819(10) . ?
P1 C19 1.827(8) . ?
P1 C26 1.842(12) . ?
P2 C13 1.788(10) . ?
P2 C7 1.804(9) . ?
P2 C19 1.820(8) . ?
Si1 O5 1.604(8) . ?
Si1 O6 1.652(8) . ?
Si1 O4 1.674(8) . ?
O1 C1 1.185(11) . ?
O2 C2 1.152(11) . ?
O3 C3 1.145(11) . ?
O4 C4 1.447(10) . ?
O5 C5 1.356(13) . ?
O6 C6 1.292(11) . ?
O7 C34 1.200(12) . ?
O8 C34 1.272(12) . ?
O8 C35 1.436(12) . ?
O9 C36 1.208(13) . ?
O10 C36 1.321(13) . ?
O10 C37 1.431(14) . ?
N1 C45 1.294(17) . ?
N1 C44 1.31(2) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.342(12) . ?
C7 C12 1.381(12) . ?
C8 C9 1.375(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.374(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.364(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(12) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.406(12) . ?
C13 C14 1.418(12) . ?
C14 C15 1.351(13) . ?
C14 H14 0.9300 . ?
C15 C16 1.349(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.385(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.392(13) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.364(12) . ?
C20 C25 1.391(12) . ?
C21 C22 1.362(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.408(15) . ?
C22 H22 0.9300 . ?
C23 C24 1.363(13) . ?
C23 H23 0.9300 . ?
C24 C25 1.383(13) . ?
C24 H24 0.9300 . ?
C25 H25 0.9300 . ?
C26 C27 1.363(14) . ?
C26 C31 1.377(16) . ?
C27 C28 1.391(15) . ?
C27 H27 0.9300 . ?
C28 C29 1.353(18) . ?
C28 H28 0.9300 . ?
C29 C30 1.340(18) . ?
C29 H29 0.9300 . ?
C30 C31 1.378(17) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C33 1.302(13) . ?
C32 C34 1.541(14) . ?
C33 C36 1.504(16) . ?
C33 C38 1.555(14) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.520(15) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.377(17) . ?
C39 C44 1.386(19) . ?
C40 C41 1.37(2) . ?
C40 H40 0.9300 . ?
C41 C42 1.37(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.34(2) . ?
C42 H42 0.9300 . ?
C43 C47 1.25(2) . ?
C43 C44 1.55(2) . ?
C45 C46 1.38(2) . ?
C45 H45 0.9300 . ?
C46 C47 1.40(2) . ?
C46 H46 0.9300 . ?
C47 H47 0.9300 . ?
C1S Cl2 1.739(9) . ?
C1S Cl1 1.775(9) . ?

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
C32 Pd1 O4 95.1(4) . . ?
C32 Pd1 P2 91.0(3) . . ?
O4 Pd1 P2 173.6(2) . . ?
C32 Pd1 Fe1 170.4(3) . . ?
O4 Pd1 Fe1 79.6(2) . . ?
P2 Pd1 Fe1 94.68(8) . . ?
C32 Pd1 Si1 128.2(3) . . ?
O4 Pd1 Si1 33.2(2) . . ?
P2 Pd1 Si1 140.83(11) . . ?
Fe1 Pd1 Si1 46.51(8) . . ?
C2 Fe1 C1 104.7(5) . . ?
C2 Fe1 C3 109.4(5) . . ?
C1 Fe1 C3 143.3(6) . . ?
C2 Fe1 P1 97.6(4) . . ?
C1 Fe1 P1 93.6(4) . . ?
C3 Fe1 P1 94.9(4) . . ?
C2 Fe1 Si1 92.3(4) . . ?
C1 Fe1 Si1 84.6(4) . . ?
C3 Fe1 Si1 80.9(4) . . ?
P1 Fe1 Si1 170.08(15) . . ?
C2 Fe1 Pd1 166.9(4) . . ?
C1 Fe1 Pd1 72.5(4) . . ?
C3 Fe1 Pd1 71.3(4) . . ?
P1 Fe1 Pd1 95.41(9) . . ?
Si1 Fe1 Pd1 74.74(11) . . ?
C20 P1 C19 104.2(5) . . ?
C20 P1 C26 102.3(6) . . ?
C19 P1 C26 101.5(4) . . ?
C20 P1 Fe1 119.6(3) . . ?
C19 P1 Fe1 108.8(3) . . ?
C26 P1 Fe1 118.1(5) . . ?
C13 P2 C7 105.6(5) . . ?
C13 P2 C19 101.8(5) . . ?
C7 P2 C19 104.4(4) . . ?
C13 P2 Pd1 115.9(3) . . ?
C7 P2 Pd1 114.8(3) . . ?
C19 P2 Pd1 112.9(3) . . ?
O5 Si1 O6 108.0(5) . . ?
O5 Si1 O4 106.8(5) . . ?
O6 Si1 O4 100.7(5) . . ?
O5 Si1 Fe1 114.7(4) . . ?
O6 Si1 Fe1 121.0(4) . . ?
O4 Si1 Fe1 103.6(3) . . ?
O5 Si1 Pd1 120.7(3) . . ?
O6 Si1 Pd1 125.6(4) . . ?
O4 Si1 Pd1 45.0(3) . . ?
Fe1 Si1 Pd1 58.75(9) . . ?
C4 O4 Si1 125.7(7) . . ?
C4 O4 Pd1 132.0(6) . . ?
Si1 O4 Pd1 101.7(4) . . ?
C5 O5 Si1 129.9(9) . . ?
C6 O6 Si1 130.1(9) . . ?
C34 O8 C35 112.3(9) . . ?
C36 O10 C37 114.3(11) . . ?
C45 N1 C44 118(2) . . ?
O1 C1 Fe1 176.7(11) . . ?
O2 C2 Fe1 179.0(12) . . ?
O3 C3 Fe1 174.9(11) . . ?
O4 C4 H4A 109.5 . . ?
O4 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
O4 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
O5 C5 H5A 109.5 . . ?
O5 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
O5 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
O6 C6 H6A 109.5 . . ?
O6 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
O6 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 116.7(10) . . ?
C8 C7 P2 122.1(9) . . ?
C12 C7 P2 121.1(8) . . ?
C7 C8 C9 124.3(12) . . ?
C7 C8 H8 117.8 . . ?
C9 C8 H8 117.8 . . ?
C8 C9 C10 117.0(12) . . ?
C8 C9 H9 121.5 . . ?
C10 C9 H9 121.5 . . ?
C11 C10 C9 121.5(12) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 118.4(12) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C11 C12 C7 122.0(11) . . ?
C11 C12 H12 119.0 . . ?
C7 C12 H12 119.0 . . ?
C18 C13 C14 114.8(10) . . ?
C18 C13 P2 120.8(9) . . ?
C14 C13 P2 124.1(8) . . ?
C15 C14 C13 123.5(11) . . ?
C15 C14 H14 118.2 . . ?
C13 C14 H14 118.2 . . ?
C16 C15 C14 120.2(12) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.2(13) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C18 119.9(11) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C13 121.3(10) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
P2 C19 P1 113.4(5) . . ?
P2 C19 H19A 108.9 . . ?
P1 C19 H19A 108.9 . . ?
P2 C19 H19B 108.9 . . ?
P1 C19 H19B 108.9 . . ?
H19A C19 H19B 107.7 . . ?
C21 C20 C25 117.2(10) . . ?
C21 C20 P1 125.5(9) . . ?
C25 C20 P1 117.3(9) . . ?
C22 C21 C20 123.8(11) . . ?
C22 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
C21 C22 C23 118.8(12) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C24 C23 C22 118.1(13) . . ?
C24 C23 H23 121.0 . . ?
C22 C23 H23 121.0 . . ?
C23 C24 C25 122.1(12) . . ?
C23 C24 H24 119.0 . . ?
C25 C24 H24 119.0 . . ?
C24 C25 C20 120.0(11) . . ?
C24 C25 H25 120.0 . . ?
C20 C25 H25 120.0 . . ?
C27 C26 C31 118.6(13) . . ?
C27 C26 P1 123.4(12) . . ?
C31 C26 P1 117.9(12) . . ?
C26 C27 C28 124.5(14) . . ?
C26 C27 H27 117.8 . . ?
C28 C27 H27 117.8 . . ?
C29 C28 C27 116.1(16) . . ?
C29 C28 H28 121.9 . . ?
C27 C28 H28 121.9 . . ?
C30 C29 C28 119.4(17) . . ?
C30 C29 H29 120.3 . . ?
C28 C29 H29 120.3 . . ?
C29 C30 C31 125.7(18) . . ?
C29 C30 H30 117.1 . . ?
C31 C30 H30 117.1 . . ?
C30 C31 C26 115.6(16) . . ?
C30 C31 H31 122.2 . . ?
C26 C31 H31 122.2 . . ?
C33 C32 C34 118.9(11) . . ?
C33 C32 Pd1 129.6(10) . . ?
C34 C32 Pd1 111.2(8) . . ?
C32 C33 C36 121.9(12) . . ?
C32 C33 C38 124.6(12) . . ?
C36 C33 C38 113.4(12) . . ?
O7 C34 O8 127.0(11) . . ?
O7 C34 C32 121.4(12) . . ?
O8 C34 C32 111.4(11) . . ?
O8 C35 H35A 109.5 . . ?
O8 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
O8 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O9 C36 O10 119.2(13) . . ?
O9 C36 C33 126.3(14) . . ?
O10 C36 C33 114.4(13) . . ?
O10 C37 H37A 109.5 . . ?
O10 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O10 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C33 114.5(10) . . ?
C39 C38 H38A 108.6 . . ?
C33 C38 H38A 108.6 . . ?
C39 C38 H38B 108.6 . . ?
C33 C38 H38B 108.6 . . ?
H38A C38 H38B 107.6 . . ?
C40 C39 C44 121.2(19) . . ?
C40 C39 C38 120.5(19) . . ?
C44 C39 C38 118(2) . . ?
C41 C40 C39 125(2) . . ?
C41 C40 H40 117.3 . . ?
C39 C40 H40 117.3 . . ?
C42 C41 C40 109(2) . . ?
C42 C41 H41 125.5 . . ?
C40 C41 H41 125.5 . . ?
C43 C42 C41 138(3) . . ?
C43 C42 H42 110.9 . . ?
C41 C42 H42 110.9 . . ?
C47 C43 C42 134(3) . . ?
C47 C43 C44 118(2) . . ?
C42 C43 C44 108(2) . . ?
N1 C44 C39 122(3) . . ?
N1 C44 C43 119(2) . . ?
C39 C44 C43 118(2) . . ?
N1 C45 C46 126(2) . . ?
N1 C45 H45 117.0 . . ?
C46 C45 H45 117.0 . . ?
C45 C46 C47 116.2(18) . . ?
C45 C46 H46 121.9 . . ?
C47 C46 H46 121.9 . . ?
C43 C47 C46 122(2) . . ?
C43 C47 H47 118.8 . . ?
C46 C47 H47 118.8 . . ?
Cl2 C1S Cl1 104.3(5) . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        23.07
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.082

# Attachment 'compound16_revised.cif'

data_shelx728
_database_code_depnum_ccdc_archive 'CCDC 615358'
_ccdc_journal_manuscript_code    d

_audit_creation_method           SHELXL-97

_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H41 Fe N O7 P2 Pd Si, C H2 Cl2'
_chemical_formula_sum            'C41 H43 Cl2 Fe N O7 P2 Pd Si'
_chemical_formula_weight         984.94

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_int_tables_number      14
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                   10.880(13)
_cell_length_b                   26.56(3)
_cell_length_c                   15.165(16)
_cell_angle_alpha                90
_cell_angle_beta                 96.77(9)
_cell_angle_gamma                90
_cell_volume                     4351(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2008
_exptl_special_details           
;
?
;

_exptl_absorpt_coefficient_mu    1.019
_exptl_absorpt_correction_T_min  0.8222
_exptl_absorpt_correction_T_max  0.9050
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '3 Psi-scans'

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       Stoe-Siemens_AED_4-circle-diffractometer
_diffrn_measurement_method       Profile_fitted_2\q/\w_scans_(Clegg,1981)
_diffrn_standards_number         3
_diffrn_standards_interval_time  90
_diffrn_standards_decay_%        0
_diffrn_reflns_av_unetI/netI     0.1335
_diffrn_reflns_number            5689
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.53
_diffrn_reflns_theta_max         22.5
_diffrn_reflns_theta_full        22.5
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             5689
_reflns_number_gt                2815
_reflns_threshold_expression     2sigma(I)

_computing_data_collection       'Stoe DIF4'
_computing_cell_refinement       'Stoe DIF4'
_computing_data_reduction        'Stoe REDU4'
_computing_structure_solution    'SHELXS90 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 V1.073 (Farrugia, 2001)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'

_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^)+(0.0806P)^2^+0.0000P] 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_number_reflns         5689
_refine_ls_number_parameters     510
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1608
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1657
_refine_ls_wR_factor_gt          0.1319
_refine_ls_goodness_of_fit_ref   1.01
_refine_ls_restrained_S_all      1.01
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.463
_refine_diff_density_rms         0.09

#----------------------------------------------------------------------------#
# ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS #
#----------------------------------------------------------------------

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
Fe Fe 0.3463 0.8444 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.07368(7) 0.81980(3) 0.74926(5) 0.0484(3) Uani 1 1 d . . .
Fe1 Fe 0.17838(14) 0.90865(5) 0.79238(9) 0.0509(4) Uani 1 1 d . . .
P1 P 0.2669(2) 0.88306(10) 0.92359(18) 0.0459(7) Uani 1 1 d . . .
P2 P 0.1532(2) 0.78014(10) 0.86939(18) 0.0453(7) Uani 1 1 d . . .
Si1 Si 0.0815(3) 0.91859(13) 0.6545(2) 0.0711(10) Uani 1 1 d . . .
O3 O 0.3541(8) 0.8490(3) 0.7082(6) 0.090(3) Uani 1 1 d . . .
O1 O -0.0706(8) 0.9123(3) 0.8390(6) 0.083(3) Uani 1 1 d . . .
O2 O 0.2516(9) 1.0128(3) 0.7903(6) 0.107(3) Uani 1 1 d . . .
O4 O 0.0110(7) 0.8634(3) 0.6308(4) 0.074(2) Uani 1 1 d . . .
O5 O 0.1592(9) 0.9269(4) 0.5726(5) 0.110(3) Uani 1 1 d . . .
O6 O -0.0325(9) 0.9581(4) 0.6366(7) 0.119(4) Uani 1 1 d . . .
O7 O -0.1795(9) 0.6786(5) 0.8259(7) 0.112(3) Uani 1 1 d . . .
N1 N -0.1068(9) 0.7368(4) 0.6997(7) 0.077(3) Uani 1 1 d . . .
C3 C 0.2827(11) 0.8717(4) 0.7405(7) 0.060(3) Uani 1 1 d . . .
C1 C 0.0276(11) 0.9093(4) 0.8213(8) 0.063(3) Uani 1 1 d . . .
C2 C 0.2278(11) 0.9715(5) 0.7934(7) 0.070(3) Uani 1 1 d . . .
C4 C -0.0542(13) 0.8505(5) 0.5474(8) 0.107(5) Uani 1 1 d . . .
H4A H -0.1283 0.8326 0.5564 0.16 Uiso 1 1 calc R . .
H4B H -0.003 0.8296 0.5151 0.16 Uiso 1 1 calc R . .
H4C H -0.0756 0.8807 0.5141 0.16 Uiso 1 1 calc R . .
C5 C -0.041(2) 1.0043(8) 0.6201(19) 0.245(14) Uani 1 1 d . . .
H5A H 0.0399 1.019 0.6247 0.368 Uiso 1 1 calc R . .
H5B H -0.0885 1.0202 0.6619 0.368 Uiso 1 1 calc R . .
H5C H -0.0821 1.0092 0.561 0.368 Uiso 1 1 calc R . .
C6 C 0.2732(17) 0.9535(8) 0.5701(11) 0.172(9) Uani 1 1 d . . .
H6A H 0.2789 0.9651 0.5108 0.258 Uiso 1 1 calc R . .
H6B H 0.3414 0.9315 0.5885 0.258 Uiso 1 1 calc R . .
H6C H 0.2758 0.9819 0.6095 0.258 Uiso 1 1 calc R . .
C7 C -0.0019(11) 0.7555(4) 0.6948(7) 0.059(3) Uani 1 1 d . . .
C8 C 0.0791(11) 0.7337(5) 0.6279(8) 0.087(4) Uani 1 1 d . . .
H8A H 0.1509 0.7181 0.6592 0.131 Uiso 1 1 calc R . .
H8B H 0.1044 0.7603 0.5911 0.131 Uiso 1 1 calc R . .
H8C H 0.0326 0.7091 0.5914 0.131 Uiso 1 1 calc R . .
C9 C -0.1876(10) 0.7551(6) 0.7577(10) 0.073(4) Uani 1 1 d . . .
C10 C -0.2328(11) 0.8024(6) 0.7493(9) 0.082(4) Uani 1 1 d . . .
H10 H -0.2054 0.8226 0.7056 0.099 Uiso 1 1 calc R . .
C11 C -0.3178(12) 0.8234(7) 0.8015(10) 0.102(5) Uani 1 1 d . . .
H11 H -0.3439 0.8567 0.7956 0.122 Uiso 1 1 calc R . .
C12 C -0.3582(13) 0.7919(9) 0.8601(12) 0.116(6) Uani 1 1 d . . .
H12 H -0.4157 0.8039 0.8957 0.139 Uiso 1 1 calc R . .
C13 C -0.3202(13) 0.7430(7) 0.8711(11) 0.100(5) Uani 1 1 d . . .
H13 H -0.3529 0.722 0.9115 0.121 Uiso 1 1 calc R . .
C14 C -0.2337(14) 0.7263(6) 0.8214(11) 0.086(4) Uani 1 1 d . . .
C15 C -0.2103(18) 0.6484(7) 0.8986(14) 0.189(9) Uani 1 1 d . . .
H15A H -0.1454 0.6245 0.9147 0.283 Uiso 1 1 calc R . .
H15B H -0.2864 0.6308 0.8811 0.283 Uiso 1 1 calc R . .
H15C H -0.2199 0.6696 0.9485 0.283 Uiso 1 1 calc R . .
C16 C 0.1917(9) 0.8964(4) 1.0199(7) 0.054(3) Uani 1 1 d . . .
C17 C 0.1392(12) 0.9434(5) 1.0247(8) 0.085(4) Uani 1 1 d . . .
H17 H 0.143 0.9668 0.9794 0.102 Uiso 1 1 calc R . .
C18 C 0.0787(15) 0.9556(6) 1.1005(12) 0.123(6) Uani 1 1 d . . .
H18 H 0.0386 0.9865 1.1027 0.148 Uiso 1 1 calc R . .
C19 C 0.0788(17) 0.9240(9) 1.1671(12) 0.135(7) Uani 1 1 d . . .
H19 H 0.0434 0.9335 1.2175 0.162 Uiso 1 1 calc R . .
C20 C 0.1289(14) 0.8789(7) 1.1630(9) 0.112(6) Uani 1 1 d . . .
H20 H 0.125 0.8561 1.2092 0.134 Uiso 1 1 calc R . .
C21 C 0.1862(11) 0.8656(5) 1.0917(8) 0.075(3) Uani 1 1 d . . .
H21 H 0.2234 0.8341 1.0915 0.09 Uiso 1 1 calc R . .
C22 C 0.4266(10) 0.9029(4) 0.9602(7) 0.056(3) Uani 1 1 d . . .
C23 C 0.4825(11) 0.8933(5) 1.0422(9) 0.081(4) Uani 1 1 d . . .
H23 H 0.4392 0.8765 1.0826 0.097 Uiso 1 1 calc R . .
C24 C 0.6003(15) 0.9076(6) 1.0666(11) 0.105(5) Uani 1 1 d . . .
H24 H 0.6354 0.9023 1.1248 0.126 Uiso 1 1 calc R . .
C25 C 0.6675(14) 0.9291(6) 1.0098(12) 0.102(5) Uani 1 1 d . . .
H25 H 0.7507 0.9361 1.0267 0.122 Uiso 1 1 calc R . .
C26 C 0.6160(13) 0.9405(6) 0.9292(11) 0.109(5) Uani 1 1 d . . .
H26 H 0.6618 0.9577 0.8907 0.131 Uiso 1 1 calc R . .
C27 C 0.4929(11) 0.9271(5) 0.9009(9) 0.090(4) Uani 1 1 d . . .
H27 H 0.457 0.9343 0.8436 0.107 Uiso 1 1 calc R . .
C28 C 0.2873(8) 0.8140(3) 0.9244(6) 0.047(2) Uani 1 1 d . . .
H28A H 0.3593 0.8057 0.8951 0.056 Uiso 1 1 calc R . .
H28B H 0.3031 0.8026 0.9854 0.056 Uiso 1 1 calc R . .
C29 C 0.2157(10) 0.7183(4) 0.8523(7) 0.052(3) Uani 1 1 d . . .
C30 C 0.1373(11) 0.6774(5) 0.8468(9) 0.083(4) Uani 1 1 d . . .
H30 H 0.055 0.681 0.8567 0.099 Uiso 1 1 calc R . .
C31 C 0.1831(16) 0.6303(5) 0.8261(10) 0.098(5) Uani 1 1 d . . .
H31 H 0.1304 0.6027 0.8228 0.118 Uiso 1 1 calc R . .
C32 C 0.3007(15) 0.6237(5) 0.8106(9) 0.087(4) Uani 1 1 d . . .
H32 H 0.3303 0.5919 0.7984 0.104 Uiso 1 1 calc R . .
C33 C 0.3743(11) 0.6641(5) 0.8133(8) 0.080(4) Uani 1 1 d . . .
H33 H 0.4553 0.6601 0.8005 0.096 Uiso 1 1 calc R . .
C34 C 0.3349(11) 0.7116(4) 0.8343(7) 0.065(3) Uani 1 1 d . . .
H34 H 0.389 0.7388 0.8362 0.078 Uiso 1 1 calc R . .
C35 C 0.0574(8) 0.7714(4) 0.9574(6) 0.045(2) Uani 1 1 d . . .
C36 C -0.0475(10) 0.8028(4) 0.9598(7) 0.064(3) Uani 1 1 d . . .
H36 H -0.0702 0.8255 0.9141 0.076 Uiso 1 1 calc R . .
C37 C -0.1149(10) 0.7992(5) 1.0303(8) 0.076(4) Uani 1 1 d . . .
H37 H -0.1842 0.8196 1.0322 0.091 Uiso 1 1 calc R . .
C38 C -0.0808(13) 0.7653(6) 1.0995(9) 0.092(4) Uani 1 1 d . . .
H38 H -0.1264 0.7632 1.1476 0.11 Uiso 1 1 calc R . .
C39 C 0.0211(11) 0.7352(5) 1.0953(9) 0.083(4) Uani 1 1 d . . .
H39 H 0.0443 0.7124 1.1408 0.1 Uiso 1 1 calc R . .
C40 C 0.0883(10) 0.7385(4) 1.0255(8) 0.071(3) Uani 1 1 d . . .
H40 H 0.157 0.7178 1.0241 0.086 Uiso 1 1 calc R . .
Cl1 Cl 0.5920(9) 0.9997(5) 0.6820(8) 0.314(5) Uani 1 1 d . . .
Cl2 Cl 0.6215(10) 0.9178(4) 0.5647(10) 0.348(6) Uani 1 1 d . . .
C41 C 0.662(4) 0.9496(17) 0.672(2) 0.40(3) Uani 1 1 d . . .
H41A H 0.6452 0.9269 0.7188 0.486 Uiso 1 1 calc R . .
H41B H 0.7503 0.9564 0.6789 0.486 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 0.0459(5) 0.0479(5) 0.0492(5) -0.0035(5) -0.0033(3) -0.0030(5)
Fe1 0.0573(10) 0.0414(9) 0.0511(9) 0.0000(7) -0.0055(8) -0.0002(7)
P1 0.0452(16) 0.0371(15) 0.0536(17) -0.0034(13) -0.0019(13) 0.0008(13)
P2 0.0385(15) 0.0414(16) 0.0547(17) -0.0026(14) -0.0005(13) 0.0013(13)
Si1 0.076(2) 0.072(2) 0.061(2) 0.0196(18) -0.0123(19) -0.0038(19)
O1 0.062(6) 0.088(6) 0.098(6) 0.003(5) 0.008(5) 0.015(5)
O2 0.151(9) 0.046(6) 0.111(8) 0.009(5) -0.042(6) -0.022(6)
O3 0.072(6) 0.103(7) 0.097(7) -0.011(6) 0.024(5) 0.006(6)
O4 0.083(5) 0.074(6) 0.056(5) 0.003(4) -0.028(4) -0.015(4)
O5 0.128(8) 0.135(8) 0.064(6) 0.033(6) -0.003(6) -0.047(7)
O6 0.126(8) 0.094(8) 0.123(8) 0.026(7) -0.038(6) 0.033(7)
O7 0.091(7) 0.113(9) 0.129(9) 0.016(8) 0.001(6) -0.039(7)
N1 0.051(7) 0.074(7) 0.105(8) -0.018(6) 0.007(6) -0.023(6)
C1 0.055(8) 0.063(8) 0.069(8) 0.000(6) -0.001(7) 0.004(7)
C2 0.091(9) 0.042(8) 0.071(8) 0.001(6) -0.010(7) -0.005(7)
C3 0.062(8) 0.063(8) 0.055(7) -0.006(6) 0.005(6) -0.008(6)
C4 0.117(11) 0.133(12) 0.062(9) 0.004(9) -0.025(8) -0.006(10)
C5 0.26(3) 0.13(2) 0.34(4) -0.09(2) 0.02(3) 0.01(2)
C6 0.180(19) 0.23(2) 0.107(13) 0.000(14) 0.033(13) -0.104(18)
C7 0.058(8) 0.056(7) 0.059(7) -0.012(6) -0.005(6) -0.004(6)
C8 0.090(9) 0.091(10) 0.080(9) -0.051(8) 0.008(7) 0.003(8)
C9 0.026(7) 0.087(11) 0.102(11) 0.004(9) -0.007(7) -0.001(7)
C10 0.041(8) 0.122(13) 0.083(9) -0.014(9) 0.001(7) -0.004(8)
C11 0.048(8) 0.155(15) 0.105(11) 0.014(12) 0.016(8) 0.002(10)
C12 0.049(10) 0.175(19) 0.123(15) -0.037(14) 0.001(9) 0.008(11)
C13 0.040(9) 0.144(16) 0.123(13) -0.011(12) 0.030(8) -0.024(9)
C14 0.069(10) 0.078(11) 0.104(12) 0.023(10) -0.021(9) -0.024(9)
C15 0.17(2) 0.17(2) 0.22(2) 0.100(18) 0.022(17) -0.003(16)
C16 0.048(6) 0.045(7) 0.067(8) -0.005(6) -0.009(5) 0.016(5)
C17 0.108(10) 0.085(10) 0.062(8) 0.005(7) 0.012(8) 0.025(8)
C18 0.161(16) 0.108(13) 0.102(13) -0.005(11) 0.017(12) 0.081(12)
C19 0.141(15) 0.174(19) 0.099(13) 0.020(14) 0.052(11) 0.073(14)
C20 0.120(13) 0.169(18) 0.053(9) 0.025(10) 0.036(9) 0.037(12)
C21 0.093(9) 0.066(8) 0.065(9) 0.006(7) 0.007(7) 0.012(7)
C22 0.060(7) 0.040(6) 0.063(7) -0.012(6) -0.010(6) -0.006(6)
C23 0.065(9) 0.090(10) 0.083(9) 0.004(8) -0.016(7) -0.010(7)
C24 0.087(12) 0.104(12) 0.112(13) 0.019(10) -0.040(10) -0.012(9)
C25 0.072(11) 0.110(13) 0.117(14) -0.003(11) -0.019(10) -0.009(9)
C26 0.077(11) 0.129(14) 0.120(13) 0.023(11) 0.012(10) -0.050(10)
C27 0.060(9) 0.116(11) 0.088(10) 0.011(9) -0.011(7) -0.025(8)
C28 0.047(6) 0.042(6) 0.050(6) -0.006(5) 0.002(5) 0.006(5)
C29 0.051(7) 0.042(7) 0.061(7) -0.003(5) 0.002(6) 0.003(6)
C30 0.071(8) 0.054(8) 0.120(11) -0.021(8) 0.001(7) 0.010(8)
C31 0.109(13) 0.058(10) 0.126(13) -0.013(8) 0.008(10) -0.025(9)
C32 0.097(11) 0.054(9) 0.107(11) -0.029(8) 0.002(9) 0.013(9)
C33 0.061(8) 0.082(10) 0.097(10) -0.028(8) 0.008(7) 0.023(8)
C34 0.076(9) 0.054(8) 0.064(8) -0.023(6) 0.002(6) 0.009(6)
C35 0.036(6) 0.051(6) 0.047(6) -0.002(6) -0.002(5) -0.004(5)
C36 0.064(8) 0.067(8) 0.061(8) 0.003(6) 0.009(6) -0.001(6)
C37 0.050(7) 0.113(11) 0.068(9) -0.005(8) 0.020(7) 0.011(7)
C38 0.075(10) 0.136(13) 0.068(9) 0.011(9) 0.023(8) -0.008(10)
C39 0.049(8) 0.119(12) 0.081(10) 0.032(8) 0.010(7) 0.008(8)
C40 0.050(7) 0.078(9) 0.085(9) 0.016(8) -0.001(7) 0.002(6)
Cl1 0.224(9) 0.335(13) 0.383(14) 0.090(12) 0.040(8) 0.015(9)
Cl2 0.229(9) 0.338(14) 0.489(19) -0.026(14) 0.095(12) 0.030(9)
C41 0.49(7) 0.50(7) 0.24(4) 0.18(4) 0.10(4) 0.35(6)

_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 C7 2.028(11) . ?
Pd1 O4 2.178(7) . ?
Pd1 P2 2.192(3) . ?
Pd1 Fe1 2.668(3) . ?
Pd1 Si1 2.997(4) . ?
Fe1 C1 1.747(13) . ?
Fe1 C2 1.753(12) . ?
Fe1 C3 1.755(13) . ?
Fe1 P1 2.213(4) . ?
Fe1 Si1 2.243(4) . ?
P1 C16 1.791(11) . ?
P1 C22 1.838(11) . ?
P1 C28 1.848(9) . ?
P2 C35 1.803(10) . ?
P2 C29 1.808(10) . ?
P2 C28 1.829(9) . ?
Si1 O5 1.599(10) . ?
Si1 O6 1.623(10) . ?
Si1 O4 1.674(8) . ?
O1 C1 1.135(12) . ?
O2 C2 1.130(12) . ?
O3 C3 1.140(12) . ?
O4 C4 1.418(13) . ?
O5 C6 1.432(17) . ?
O6 C5 1.25(2) . ?
O7 C14 1.394(16) . ?
O7 C15 1.436(18) . ?
N1 C7 1.255(12) . ?
N1 C9 1.402(15) . ?
C7 C8 1.534(14) . ?
C9 C10 1.350(16) . ?
C9 C14 1.372(17) . ?
C10 C11 1.400(17) . ?
C11 C12 1.33(2) . ?
C12 C13 1.37(2) . ?
C13 C14 1.349(19) . ?
C16 C21 1.369(14) . ?
C16 C17 1.378(15) . ?
C17 C18 1.428(18) . ?
C18 C19 1.31(2) . ?
C19 C20 1.32(2) . ?
C20 C21 1.357(16) . ?
C22 C23 1.342(14) . ?
C22 C27 1.376(15) . ?
C23 C24 1.347(17) . ?
C24 C25 1.323(18) . ?
C25 C26 1.318(18) . ?
C26 C27 1.405(16) . ?
C29 C34 1.368(14) . ?
C29 C30 1.378(15) . ?
C30 C31 1.394(16) . ?
C31 C32 1.339(17) . ?
C32 C33 1.337(17) . ?
C33 C34 1.381(15) . ?
C35 C40 1.366(14) . ?
C35 C36 1.417(14) . ?
C36 C37 1.369(14) . ?
C37 C38 1.400(16) . ?
C38 C39 1.374(16) . ?
C39 C40 1.358(15) . ?
Cl1 C41 1.55(3) . ?
Cl2 C41 1.83(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
C7 Pd1 O4 92.2(4) . . ?
C7 Pd1 P2 92.0(3) . . ?
O4 Pd1 P2 174.5(2) . . ?
C7 Pd1 Fe1 170.2(3) . . ?
O4 Pd1 Fe1 79.3(2) . . ?
P2 Pd1 Fe1 96.08(11) . . ?
C7 Pd1 Si1 125.1(3) . . ?
O4 Pd1 Si1 33.19(19) . . ?
P2 Pd1 Si1 142.02(10) . . ?
Fe1 Pd1 Si1 46.20(10) . . ?
C1 Fe1 C2 106.5(6) . . ?
C1 Fe1 C3 142.6(5) . . ?
C2 Fe1 C3 108.8(5) . . ?
C1 Fe1 P1 95.7(4) . . ?
C2 Fe1 P1 100.6(4) . . ?
C3 Fe1 P1 89.7(4) . . ?
C1 Fe1 Si1 83.2(4) . . ?
C2 Fe1 Si1 90.3(4) . . ?
C3 Fe1 Si1 84.6(4) . . ?
P1 Fe1 Si1 168.83(14) . . ?
C1 Fe1 Pd1 71.6(4) . . ?
C2 Fe1 Pd1 165.0(4) . . ?
C3 Fe1 Pd1 71.1(4) . . ?
P1 Fe1 Pd1 94.40(11) . . ?
Si1 Fe1 Pd1 74.66(11) . . ?
C16 P1 C22 101.8(5) . . ?
C16 P1 C28 104.9(5) . . ?
C22 P1 C28 100.0(4) . . ?
C16 P1 Fe1 118.7(4) . . ?
C22 P1 Fe1 118.7(4) . . ?
C28 P1 Fe1 110.5(3) . . ?
C35 P2 C29 104.4(5) . . ?
C35 P2 C28 103.0(4) . . ?
C29 P2 C28 102.6(5) . . ?
C35 P2 Pd1 118.1(3) . . ?
C29 P2 Pd1 115.8(3) . . ?
C28 P2 Pd1 111.0(3) . . ?
O5 Si1 O6 104.1(6) . . ?
O5 Si1 O4 103.0(5) . . ?
O6 Si1 O4 102.1(5) . . ?
O5 Si1 Fe1 120.5(4) . . ?
O6 Si1 Fe1 119.9(4) . . ?
O4 Si1 Fe1 104.5(3) . . ?
O5 Si1 Pd1 122.8(4) . . ?
O6 Si1 Pd1 125.6(4) . . ?
O4 Si1 Pd1 45.4(2) . . ?
Fe1 Si1 Pd1 59.14(9) . . ?
C4 O4 Si1 124.9(8) . . ?
C4 O4 Pd1 133.1(7) . . ?
Si1 O4 Pd1 101.4(3) . . ?
C6 O5 Si1 128.9(9) . . ?
C5 O6 Si1 134.9(17) . . ?
C14 O7 C15 114.2(14) . . ?
C7 N1 C9 122.8(10) . . ?
O1 C1 Fe1 176.5(11) . . ?
O2 C2 Fe1 174.9(11) . . ?
O3 C3 Fe1 177.3(10) . . ?
N1 C7 C8 119.1(10) . . ?
N1 C7 Pd1 129.6(9) . . ?
C8 C7 Pd1 110.5(8) . . ?
C10 C9 C14 115.2(14) . . ?
C10 C9 N1 120.8(13) . . ?
C14 C9 N1 123.8(14) . . ?
C9 C10 C11 125.1(15) . . ?
C12 C11 C10 114.8(17) . . ?
C11 C12 C13 124.0(17) . . ?
C14 C13 C12 117.7(16) . . ?
C13 C14 C9 123.2(15) . . ?
C13 C14 O7 126.2(16) . . ?
C9 C14 O7 110.6(16) . . ?
C21 C16 C17 116.2(11) . . ?
C21 C16 P1 126.7(8) . . ?
C17 C16 P1 117.0(9) . . ?
C16 C17 C18 118.8(12) . . ?
C19 C18 C17 121.1(14) . . ?
C18 C19 C20 120.4(16) . . ?
C19 C20 C21 120.2(15) . . ?
C20 C21 C16 123.2(12) . . ?
C23 C22 C27 118.6(11) . . ?
C23 C22 P1 122.3(10) . . ?
C27 C22 P1 119.1(9) . . ?
C22 C23 C24 120.9(13) . . ?
C25 C24 C23 121.6(15) . . ?
C26 C25 C24 119.7(14) . . ?
C25 C26 C27 120.7(14) . . ?
C22 C27 C26 118.2(12) . . ?
P2 C28 P1 113.3(5) . . ?
C34 C29 C30 118.7(10) . . ?
C34 C29 P2 121.9(9) . . ?
C30 C29 P2 119.0(9) . . ?
C29 C30 C31 119.0(12) . . ?
C32 C31 C30 122.2(13) . . ?
C33 C32 C31 118.0(12) . . ?
C32 C33 C34 122.6(12) . . ?
C29 C34 C33 119.5(11) . . ?
C40 C35 C36 119.0(10) . . ?
C40 C35 P2 122.0(9) . . ?
C36 C35 P2 118.8(8) . . ?
C37 C36 C35 119.1(11) . . ?
C36 C37 C38 120.7(12) . . ?
C39 C38 C37 118.9(12) . . ?
C40 C39 C38 120.7(12) . . ?
C39 C40 C35 121.5(11) . . ?
Cl1 C41 Cl2 115(2) . . ?
_exptl_crystal_description       prism
_exptl_crystal_colour            Orange