# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and The Centre National de la Recherche Scientifique, 2010


# Attachment '- Crystallographic data_Garcia-Martinezetal.cif' 

data_global
_journal_name_full               'New J.Chem.'

_journal_coden_Cambridge         0440

_publ_contact_author_name        'Garcia-Martinez, Javier'
_publ_contact_author_email       j.garcia@ua.es

_publ_section_title              
;
Synthesis of Mesoporous Metal Complex-Silica
Materials and its Use as Solvent-free Catalysts
;
_publ_requested_category         FM
loop_
_publ_author_name
N.Linares
A.Sepulveda
M.Pacheco
J.Berenguer
E.Lalinde
;
C.Najera
;
J.Garcia-Martinez

data_aes256
_database_code_depnum_ccdc_archive 'CCDC 777001'
#TrackingRef '- Crystallographic data_Garcia-Martinezetal.cif'

_audit_creation_date             2010-01-18T19:43:14-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
# CHEMICAL INFORMATION #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
?
;
_chemical_name_common            'Compound X'
_chemical_formula_sum            'C40 H58 Cl2 O6 P2 Pd Si2'
_chemical_formula_weight         930.28

#----------------------------------------------------------------------------#
# UNIT CELL INFORMATION #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'p -1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2480(4)
_cell_length_b                   11.4080(7)
_cell_length_c                   11.7210(8)
_cell_angle_alpha                76.248(3)
_cell_angle_beta                 71.031(4)
_cell_angle_gamma                78.739(3)
_cell_volume                     1126.49(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    120.0(10)
_cell_measurement_reflns_used    1705

#----------------------------------------------------------------------------#
# CRYSTAL INFORMATION #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            pale-yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.075
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             484

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_absorpt_correction_T_min  0.781
_exptl_absorpt_correction_T_max  0.949

#----------------------------------------------------------------------------#
# DATA COLLECTION #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120.0(10)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 9
_diffrn_orient_matrix_type       'by Bruker AXS Collect from scalepack cell'
_diffrn_orient_matrix_ub_11      -0.0260621
_diffrn_orient_matrix_ub_12      0.0904972
_diffrn_orient_matrix_ub_13      -0.0172153
_diffrn_orient_matrix_ub_21      0.1022515
_diffrn_orient_matrix_ub_22      0.0095226
_diffrn_orient_matrix_ub_23      0.0062285
_diffrn_orient_matrix_ub_31      0.0464758
_diffrn_orient_matrix_ub_32      0.0007955
_diffrn_orient_matrix_ub_33      -0.0900054
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_reflns_av_R_equivalents  0.0649
_diffrn_reflns_av_unetI/netI     0.061
_diffrn_reflns_number            13908
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.51
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             4607
_reflns_number_gt                3775
_reflns_threshold_expression     >2\s(I)

#----------------------------------------------------------------------------#
# COMPUTER PROGRAMS USED #
#----------------------------------------------------------------------------#

_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

#----------------------------------------------------------------------------#
# STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
# REFINEMENT INFORMATION #
#----------------------------------------------------------------------------#

_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^ > 2\s(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.
One restrain has been used in order to model the O1-C3-C4 ethoxy group. The
restrain is as follow
DFIX 1.500 0.020 C3B O1B
;
_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^)+(0.0298P)^2^+0.9618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4607
_refine_ls_number_parameters     240
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0538
_refine_ls_R_factor_gt           0.0378
_refine_ls_wR_factor_ref         0.0839
_refine_ls_wR_factor_gt          0.078
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.486
_refine_diff_density_min         -0.596
_refine_diff_density_rms         0.088

#----------------------------------------------------------------------------#
# 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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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 0 0 0.01329(9) Uani 1 2 d S . .
P1 P -0.15703(8) 0.00429(6) 0.19927(6) 0.01491(16) Uani 1 1 d . A .
Cl1 Cl 0.11822(8) 0.15832(6) 0.00372(7) 0.02209(17) Uani 1 1 d . . .
Si1 Si -0.29861(9) 0.39537(7) 0.23817(7) 0.01951(18) Uani 1 1 d . . .
O2 O -0.3627(2) 0.50526(18) 0.14366(19) 0.0273(5) Uani 1 1 d . A .
O3 O -0.4227(2) 0.37410(19) 0.37436(18) 0.0251(5) Uani 1 1 d . A .
C1 C -0.1862(3) 0.1490(2) 0.2500(3) 0.0200(6) Uani 1 1 d . . .
H1A H -0.2523 0.1406 0.3341 0.024 Uiso 1 1 calc R A .
H1B H -0.0874 0.1668 0.2493 0.024 Uiso 1 1 calc R . .
C2 C -0.2582(3) 0.2570(2) 0.1710(3) 0.0204(6) Uani 1 1 d . A .
H2A H -0.3533 0.2378 0.1658 0.024 Uiso 1 1 calc R . .
H2B H -0.1881 0.2716 0.0885 0.024 Uiso 1 1 calc R . .
O1 O -0.1488(2) 0.42236(19) 0.26637(19) 0.0272(5) Uani 0.5 1 d P A 1
C3 C -0.0413(11) 0.4961(11) 0.1937(11) 0.0460(14) Uani 0.5 1 d P A 1
H3A H -0.046 0.5617 0.235 0.055 Uiso 0.5 1 calc PR A 1
H3B H -0.0667 0.5321 0.1178 0.055 Uiso 0.5 1 calc PR A 1
C4 C 0.1188(16) 0.4325(15) 0.1638(12) 0.0460(14) Uani 0.5 1 d P A 1
H4A H 0.1877 0.4883 0.1091 0.069 Uiso 0.5 1 calc PR A 1
H4B H 0.1241 0.3659 0.125 0.069 Uiso 0.5 1 calc PR A 1
H4C H 0.148 0.402 0.2379 0.069 Uiso 0.5 1 calc PR A 1
O1B O -0.1488(2) 0.42236(19) 0.26637(19) 0.0272(5) Uani 0.5 1 d PD A 3
C3B C -0.0135(11) 0.4666(11) 0.1606(11) 0.0460(14) Uani 0.5 1 d PD A 3
H3B1 H -0.009 0.4388 0.0873 0.055 Uiso 0.5 1 calc PR A 3
H3B2 H -0.0243 0.5548 0.1432 0.055 Uiso 0.5 1 calc PR A 3
C4B C 0.1278(16) 0.4165(16) 0.1974(12) 0.0460(14) Uani 0.5 1 d P A 3
H4B1 H 0.2161 0.441 0.1311 0.069 Uiso 0.5 1 calc PR A 3
H4B2 H 0.1357 0.3293 0.2165 0.069 Uiso 0.5 1 calc PR A 3
H4B3 H 0.1235 0.4467 0.2683 0.069 Uiso 0.5 1 calc PR A 3
C5 C -0.4275(4) 0.6251(3) 0.1704(3) 0.0325(7) Uani 0.6 1 d P A 1
H5A H -0.3463 0.6667 0.1719 0.039 Uiso 0.6 1 calc PR A 1
H5B H -0.5025 0.6174 0.251 0.039 Uiso 0.6 1 calc PR A 1
C6 C -0.5023(8) 0.6980(6) 0.0790(8) 0.0325(7) Uani 0.6 1 d P A 1
H6A H -0.5437 0.7768 0.0996 0.049 Uiso 0.6 1 calc PR A 1
H6B H -0.5841 0.6579 0.0785 0.049 Uiso 0.6 1 calc PR A 1
H6C H -0.428 0.7069 -0.0008 0.049 Uiso 0.6 1 calc PR A 1
C5B C -0.4275(4) 0.6251(3) 0.1704(3) 0.0325(7) Uani 0.4 1 d P A 2
H5B1 H -0.3476 0.6767 0.1508 0.039 Uiso 0.4 1 calc PR A 2
H5B2 H -0.4868 0.6209 0.256 0.039 Uiso 0.4 1 calc PR A 2
C6B C -0.5346(13) 0.6730(9) 0.0835(12) 0.0325(7) Uani 0.4 1 d P A 2
H6B1 H -0.5844 0.7533 0.0945 0.049 Uiso 0.4 1 calc PR A 2
H6B2 H -0.6111 0.6194 0.1037 0.049 Uiso 0.4 1 calc PR A 2
H6B3 H -0.4733 0.6753 -0.0005 0.049 Uiso 0.4 1 calc PR A 2
C7 C -0.5788(4) 0.3590(3) 0.3893(3) 0.0318(8) Uani 1 1 d . . .
H7A H -0.5875 0.2734 0.4003 0.038 Uiso 1 1 calc R A .
H7B H -0.6086 0.4017 0.3167 0.038 Uiso 1 1 calc R . .
C8 C -0.6835(4) 0.4093(3) 0.5004(3) 0.0372(8) Uani 1 1 d . A .
H8A H -0.7882 0.3995 0.5113 0.056 Uiso 1 1 calc R . .
H8B H -0.675 0.4942 0.4887 0.056 Uiso 1 1 calc R . .
H8C H -0.6538 0.3663 0.572 0.056 Uiso 1 1 calc R . .
C9 C -0.0738(3) -0.1066(2) 0.3088(2) 0.0166(6) Uani 1 1 d . . .
C10 C -0.1038(3) -0.0922(3) 0.4295(3) 0.0235(7) Uani 1 1 d . A .
H10 H -0.1698 -0.025 0.4565 0.028 Uiso 1 1 calc R . .
C11 C -0.0366(3) -0.1766(3) 0.5096(3) 0.0263(7) Uani 1 1 d . . .
H11 H -0.0579 -0.1662 0.5901 0.032 Uiso 1 1 calc R A .
C12 C 0.0622(3) -0.2763(3) 0.4706(3) 0.0258(7) Uani 1 1 d . A .
H12 H 0.108 -0.3327 0.5244 0.031 Uiso 1 1 calc R . .
C13 C 0.0925(4) -0.2918(3) 0.3517(3) 0.0273(7) Uani 1 1 d . . .
H13 H 0.1586 -0.3591 0.3255 0.033 Uiso 1 1 calc R A .
C14 C 0.0255(3) -0.2080(3) 0.2706(3) 0.0231(7) Uani 1 1 d . A .
H14 H 0.0469 -0.2193 0.1905 0.028 Uiso 1 1 calc R . .
C15 C -0.3539(3) -0.0271(2) 0.2326(2) 0.0165(6) Uani 1 1 d . . .
C16 C -0.4344(3) 0.0284(3) 0.1475(3) 0.0211(6) Uani 1 1 d . A .
H16 H -0.3845 0.0739 0.0727 0.025 Uiso 1 1 calc R . .
C17 C -0.5887(3) 0.0159(3) 0.1744(3) 0.0258(7) Uani 1 1 d . . .
H17 H -0.643 0.0552 0.1187 0.031 Uiso 1 1 calc R A .
C18 C -0.6621(4) -0.0546(3) 0.2837(3) 0.0294(7) Uani 1 1 d . A .
H18 H -0.7658 -0.0624 0.3017 0.035 Uiso 1 1 calc R . .
C19 C -0.5811(3) -0.1139(3) 0.3664(3) 0.0290(7) Uani 1 1 d . . .
H19 H -0.6294 -0.1641 0.4384 0.035 Uiso 1 1 calc R A .
C20 C -0.4285(3) -0.0985(3) 0.3422(3) 0.0235(7) Uani 1 1 d . A .
H20 H -0.3757 -0.1359 0.3993 0.028 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 0.01432(16) 0.01336(16) 0.01279(17) -0.00149(12) -0.00541(12) -0.00184(12)
P1 0.0161(4) 0.0149(4) 0.0133(4) -0.0012(3) -0.0060(3) 0.0000(3)
Cl1 0.0218(4) 0.0210(4) 0.0262(4) -0.0072(3) -0.0063(3) -0.0072(3)
Si1 0.0240(4) 0.0161(4) 0.0181(4) -0.0014(3) -0.0085(3) 0.0000(3)
O2 0.0377(13) 0.0181(11) 0.0262(12) -0.0030(9) -0.0139(10) 0.0031(9)
O3 0.0251(11) 0.0269(12) 0.0217(11) -0.0044(9) -0.0059(9) -0.0017(9)
C1 0.0233(15) 0.0195(15) 0.0167(15) -0.0027(12) -0.0075(12) 0.0006(12)
C2 0.0240(15) 0.0165(14) 0.0198(15) -0.0020(12) -0.0085(12) 0.0011(12)
O1 0.0301(12) 0.0293(12) 0.0243(12) -0.0005(10) -0.0103(9) -0.0102(10)
C3 0.036(2) 0.069(4) 0.026(5) 0.004(2) -0.003(2) -0.020(2)
C4 0.036(2) 0.069(4) 0.026(5) 0.004(2) -0.003(2) -0.020(2)
O1B 0.0301(12) 0.0293(12) 0.0243(12) -0.0005(10) -0.0103(9) -0.0102(10)
C3B 0.036(2) 0.069(4) 0.026(5) 0.004(2) -0.003(2) -0.020(2)
C4B 0.036(2) 0.069(4) 0.026(5) 0.004(2) -0.003(2) -0.020(2)
C5 0.0437(18) 0.0155(14) 0.0367(15) -0.0012(12) -0.0145(13) 0.0002(12)
C6 0.0437(18) 0.0155(14) 0.0367(15) -0.0012(12) -0.0145(13) 0.0002(12)
C5B 0.0437(18) 0.0155(14) 0.0367(15) -0.0012(12) -0.0145(13) 0.0002(12)
C6B 0.0437(18) 0.0155(14) 0.0367(15) -0.0012(12) -0.0145(13) 0.0002(12)
C7 0.0334(18) 0.0342(19) 0.0268(18) -0.0018(15) -0.0066(14) -0.0102(15)
C8 0.0321(18) 0.036(2) 0.038(2) -0.0072(17) -0.0027(16) -0.0042(16)
C9 0.0176(14) 0.0175(14) 0.0152(14) 0.0015(11) -0.0079(11) -0.0035(11)
C10 0.0261(16) 0.0235(16) 0.0212(16) -0.0054(13) -0.0095(13) 0.0018(13)
C11 0.0328(18) 0.0303(17) 0.0180(16) -0.0005(13) -0.0123(13) -0.0057(14)
C12 0.0261(16) 0.0238(16) 0.0287(18) 0.0056(14) -0.0166(14) -0.0046(13)
C13 0.0258(16) 0.0207(16) 0.0318(18) -0.0003(14) -0.0103(14) 0.0027(13)
C14 0.0265(16) 0.0222(16) 0.0205(16) -0.0023(13) -0.0090(13) -0.0018(13)
C15 0.0156(14) 0.0168(14) 0.0165(14) -0.0039(12) -0.0051(11) 0.0005(11)
C16 0.0226(15) 0.0217(15) 0.0187(15) 0.0004(12) -0.0079(12) -0.0044(12)
C17 0.0224(16) 0.0285(17) 0.0321(18) -0.0091(14) -0.0164(14) 0.0027(13)
C18 0.0189(15) 0.0368(19) 0.0335(19) -0.0128(15) -0.0033(14) -0.0056(14)
C19 0.0236(16) 0.0390(19) 0.0217(17) -0.0040(15) -0.0009(13) -0.0095(14)
C20 0.0232(16) 0.0291(17) 0.0164(15) -0.0018(13) -0.0063(12) -0.0015(13)

#----------------------------------------------------------------------------#
# MOLECULAR GEOMETRY #
#----------------------------------------------------------------------------#

_geom_special_details            
;
All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell s.u.'s are taken
into account individually in the estimation of s.u.'s in distances, angles
and torsion angles; correlations between s.u.'s in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell s.u.'s is used for estimating s.u.'s 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 Cl1 2.3020(7) . ?
Pd1 Cl1 2.3020(7) 2 ?
Pd1 P1 2.3212(7) 2 ?
Pd1 P1 2.3212(7) . ?
P1 C15 1.822(3) . ?
P1 C9 1.825(3) . ?
P1 C1 1.828(3) . ?
Si1 O2 1.620(2) . ?
Si1 O1 1.624(2) . ?
Si1 O3 1.630(2) . ?
Si1 C2 1.850(3) . ?
O2 C5 1.445(4) . ?
O3 C7 1.436(4) . ?
C1 C2 1.535(4) . ?
C1 H1A 0.97 . ?
C1 H1B 0.97 . ?
C2 H2A 0.97 . ?
C2 H2B 0.97 . ?
O1 C3 1.363(11) . ?
C3 C4 1.485(17) . ?
C3 H3A 0.97 . ?
C3 H3B 0.97 . ?
C4 H4A 0.96 . ?
C4 H4B 0.96 . ?
C4 H4C 0.96 . ?
C3B C4B 1.476(16) . ?
C3B H3B1 0.97 . ?
C3B H3B2 0.97 . ?
C4B H4B1 0.96 . ?
C4B H4B2 0.96 . ?
C4B H4B3 0.96 . ?
C5 C6 1.466(8) . ?
C5 H5A 0.97 . ?
C5 H5B 0.97 . ?
C6 H6A 0.96 . ?
C6 H6B 0.96 . ?
C6 H6C 0.96 . ?
C6B H6B1 0.96 . ?
C6B H6B2 0.96 . ?
C6B H6B3 0.96 . ?
C7 C8 1.511(5) . ?
C7 H7A 0.97 . ?
C7 H7B 0.97 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 C14 1.395(4) . ?
C9 C10 1.394(4) . ?
C10 C11 1.383(4) . ?
C10 H10 0.93 . ?
C11 C12 1.380(4) . ?
C11 H11 0.93 . ?
C12 C13 1.378(4) . ?
C12 H12 0.93 . ?
C13 C14 1.386(4) . ?
C13 H13 0.93 . ?
C14 H14 0.93 . ?
C15 C20 1.391(4) . ?
C15 C16 1.396(4) . ?
C16 C17 1.386(4) . ?
C16 H16 0.93 . ?
C17 C18 1.380(4) . ?
C17 H17 0.93 . ?
C18 C19 1.387(4) . ?
C18 H18 0.93 . ?
C19 C20 1.384(4) . ?
C19 H19 0.93 . ?
C20 H20 0.93 . ?

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
Cl1 Pd1 Cl1 180.00(4) . 2 ?
Cl1 Pd1 P1 89.07(3) . 2 ?
Cl1 Pd1 P1 90.93(3) 2 2 ?
Cl1 Pd1 P1 90.93(3) . . ?
Cl1 Pd1 P1 89.07(3) 2 . ?
P1 Pd1 P1 180.00(5) 2 . ?
C15 P1 C9 106.39(12) . . ?
C15 P1 C1 102.50(13) . . ?
C9 P1 C1 104.88(13) . . ?
C15 P1 Pd1 116.11(9) . . ?
C9 P1 Pd1 110.39(9) . . ?
C1 P1 Pd1 115.53(10) . . ?
O2 Si1 O1 113.34(12) . . ?
O2 Si1 O3 112.24(11) . . ?
O1 Si1 O3 102.63(11) . . ?
O2 Si1 C2 106.61(12) . . ?
O1 Si1 C2 112.07(12) . . ?
O3 Si1 C2 110.02(13) . . ?
C5 O2 Si1 123.92(19) . . ?
C7 O3 Si1 120.71(19) . . ?
C2 C1 P1 114.1(2) . . ?
C2 C1 H1A 108.7 . . ?
P1 C1 H1A 108.7 . . ?
C2 C1 H1B 108.7 . . ?
P1 C1 H1B 108.7 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 Si1 110.5(2) . . ?
C1 C2 H2A 109.6 . . ?
Si1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
Si1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C3 O1 Si1 128.2(6) . . ?
O1 C3 C4 113.7(9) . . ?
O1 C3 H3A 108.8 . . ?
C4 C3 H3A 108.8 . . ?
O1 C3 H3B 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C4B C3B H3B1 110.2 . . ?
C4B C3B H3B2 110.2 . . ?
H3B1 C3B H3B2 108.5 . . ?
C3B C4B H4B1 109.5 . . ?
C3B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
C3B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?
O2 C5 C6 111.8(4) . . ?
O2 C5 H5A 109.3 . . ?
C6 C5 H5A 109.3 . . ?
O2 C5 H5B 109.3 . . ?
C6 C5 H5B 109.3 . . ?
H5A C5 H5B 107.9 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
H6B1 C6B H6B2 109.5 . . ?
H6B1 C6B H6B3 109.5 . . ?
H6B2 C6B H6B3 109.5 . . ?
O3 C7 C8 108.9(3) . . ?
O3 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
O3 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
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 . . ?
C14 C9 C10 118.6(2) . . ?
C14 C9 P1 119.3(2) . . ?
C10 C9 P1 122.0(2) . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 120.3(3) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C9 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C20 C15 C16 119.3(3) . . ?
C20 C15 P1 122.3(2) . . ?
C16 C15 P1 118.3(2) . . ?
C17 C16 C15 120.0(3) . . ?
C17 C16 H16 120 . . ?
C15 C16 H16 120 . . ?
C18 C17 C16 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 120.0(3) . . ?
C17 C18 H18 120 . . ?
C19 C18 H18 120 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C15 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?

# END of CIF