#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/97/1519712.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_1519712
loop_
_publ_author_name
'Comanescu, C. C.'
'Vyushkova, M.'
'Iluc, V. M.'
_publ_section_title
;
 Palladium carbene complexes as persistent radicals
;
_journal_issue                   8
_journal_name_full               'Chem. Sci.'
_journal_page_first              4570
_journal_paper_doi               10.1039/C5SC01441G
_journal_volume                  6
_journal_year                    2015
_chemical_formula_sum            'C25 H37 I P2 Pd'
_chemical_formula_weight         632.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.315(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   29.176(6)
_cell_length_b                   12.515(2)
_cell_length_c                   22.247(4)
_cell_measurement_temperature    120(2)
_cell_volume                     7835(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0103
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            55501
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    2.025
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6649
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3792
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.412
_refine_diff_density_min         -1.244
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         6893
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0252
_refine_ls_R_factor_gt           0.0235
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0123P)²+3.9621P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0511
_refine_ls_wR_factor_ref         0.0519
_reflns_number_gt                6564
_reflns_number_total             6893
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5sc01441g3.cif
_cod_data_source_block           cc56
_cod_depositor_comments
'Adding full bibliography for 1519705--1519713.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1519712
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
C67 C -0.0326(2) 0.2608(5) 0.2713(3) 0.0274(3) Uani 0.50 1 d P . 2
C69 C -0.0431(2) 0.1606(5) 0.2441(3) 0.0274(3) Uani 0.50 1 d P A 2
H69 H -0.0215 0.1262 0.2250 0.033 Uiso 0.50 1 calc PR A 2
C66 C -0.0527(2) 0.2590(5) 0.2412(3) 0.0274(3) Uani 0.50 1 d P . 1
C70 C -0.0660(2) 0.1541(5) 0.2216(3) 0.0274(3) Uani 0.50 1 d P . 1
H70 H -0.0547 0.1225 0.1894 0.033 Uiso 0.50 1 calc PR . 1
C64 C -0.09194(11) 0.1039(3) 0.24571(14) 0.0274(3) Uani 1 1 d . . .
H64 H -0.0951 0.0292 0.2382 0.033 Uiso 1 1 calc R A 1
I1 I 0.271888(7) 0.646317(15) 0.365308(9) 0.02369(5) Uani 1 1 d . . .
C1 C 0.39437(10) 0.4058(2) 0.46606(13) 0.0194(6) Uani 1 1 d . . .
H1 H 0.4121 0.3998 0.4334 0.023 Uiso 1 1 calc R . .
Pd1 Pd 0.337605(7) 0.506345(16) 0.426751(9) 0.01617(5) Uani 1 1 d . . .
P1 P 0.31054(2) 0.35751(6) 0.36599(3) 0.01717(14) Uani 1 1 d . . .
I2 I 0.0000 0.69270(2) 0.2500 0.02498(7) Uani 1 2 d S . .
Pd2 Pd -0.00594(4) 0.47853(3) 0.23895(3) 0.01438(17) Uani 0.50 1 d P . .
P2 P 0.36354(3) 0.59939(6) 0.51720(3) 0.01831(15) Uani 1 1 d . . .
P3 P -0.06005(3) 0.45376(6) 0.29734(4) 0.02435(17) Uani 1 1 d . . .
C3 C -0.01539(19) 0.3167(4) 0.2178(2) 0.0159(11) Uani 0.50 1 d P . .
H3 H -0.0267 0.3173 0.1739 0.019 Uiso 0.50 1 d P . .
C11 C 0.37607(10) 0.2939(2) 0.47133(13) 0.0196(6) Uani 1 1 d . . .
C12 C 0.34020(10) 0.2541(2) 0.42041(13) 0.0189(6) Uani 1 1 d . . .
C13 C 0.32637(10) 0.1472(2) 0.41872(14) 0.0217(6) Uani 1 1 d . . .
H13 H 0.3041 0.1199 0.3829 0.026 Uiso 1 1 calc R . .
C14 C 0.34504(11) 0.0804(2) 0.46918(15) 0.0266(7) Uani 1 1 d . . .
H14 H 0.3355 0.0077 0.4680 0.032 Uiso 1 1 calc R . .
C15 C 0.37763(11) 0.1208(2) 0.52116(15) 0.0262(7) Uani 1 1 d . . .
H15 H 0.3893 0.0763 0.5565 0.031 Uiso 1 1 calc R . .
C16 C 0.39344(10) 0.2258(2) 0.52215(14) 0.0235(6) Uani 1 1 d . . .
H16 H 0.4164 0.2516 0.5579 0.028 Uiso 1 1 calc R . .
C21 C 0.43089(10) 0.4491(2) 0.52306(13) 0.0223(6) Uani 1 1 d . . .
C22 C 0.42107(10) 0.5405(2) 0.55357(13) 0.0214(6) Uani 1 1 d . . .
C23 C 0.45474(11) 0.5803(3) 0.60619(14) 0.0272(7) Uani 1 1 d . . .
H23 H 0.4476 0.6415 0.6273 0.033 Uiso 1 1 calc R . .
C24 C 0.49820(11) 0.5299(3) 0.62705(15) 0.0319(7) Uani 1 1 d . . .
H24 H 0.5210 0.5566 0.6627 0.038 Uiso 1 1 calc R . .
C25 C 0.50869(11) 0.4411(3) 0.59638(16) 0.0332(8) Uani 1 1 d . . .
H25 H 0.5387 0.4072 0.6108 0.040 Uiso 1 1 calc R . .
C26 C 0.47551(11) 0.4011(3) 0.54443(15) 0.0284(7) Uani 1 1 d . . .
H26 H 0.4832 0.3405 0.5233 0.034 Uiso 1 1 calc R . .
C31 C 0.32089(11) 0.3272(2) 0.28938(14) 0.0242(6) Uani 1 1 d . . .
H31 H 0.3103 0.2523 0.2777 0.029 Uiso 1 1 calc R . .
C32 C 0.24592(10) 0.3413(2) 0.35603(13) 0.0213(6) Uani 1 1 d . . .
H32 H 0.2305 0.4067 0.3337 0.026 Uiso 1 1 calc R . .
C36 C 0.22246(11) 0.2461(3) 0.31670(14) 0.0284(7) Uani 1 1 d . . .
H36A H 0.1881 0.2484 0.3116 0.043 Uiso 1 1 calc R . .
H36B H 0.2354 0.1795 0.3376 0.043 Uiso 1 1 calc R . .
H36C H 0.2289 0.2494 0.2757 0.043 Uiso 1 1 calc R . .
C35 C 0.23516(11) 0.3420(3) 0.41967(14) 0.0293(7) Uani 1 1 d . . .
H35A H 0.2007 0.3391 0.4139 0.044 Uiso 1 1 calc R . .
H35B H 0.2478 0.4076 0.4420 0.044 Uiso 1 1 calc R . .
H35C H 0.2501 0.2798 0.4438 0.044 Uiso 1 1 calc R . .
C34 C 0.29222(11) 0.4026(3) 0.23943(14) 0.0282(7) Uani 1 1 d . . .
H34A H 0.3003 0.3896 0.2000 0.042 Uiso 1 1 calc R . .
H34B H 0.2998 0.4768 0.2524 0.042 Uiso 1 1 calc R . .
H34C H 0.2582 0.3899 0.2338 0.042 Uiso 1 1 calc R . .
C33 C 0.37407(12) 0.3354(3) 0.29457(16) 0.0328(7) Uani 1 1 d . . .
H33A H 0.3800 0.3161 0.2546 0.049 Uiso 1 1 calc R . .
H33B H 0.3915 0.2865 0.3270 0.049 Uiso 1 1 calc R . .
H33C H 0.3848 0.4088 0.3055 0.049 Uiso 1 1 calc R . .
C43 C 0.40940(14) 0.7730(3) 0.48481(17) 0.0411(9) Uani 1 1 d . . .
H43A H 0.4053 0.7328 0.4459 0.062 Uiso 1 1 calc R . .
H43B H 0.4399 0.7541 0.5137 0.062 Uiso 1 1 calc R . .
H43C H 0.4088 0.8497 0.4759 0.062 Uiso 1 1 calc R . .
C42 C 0.32747(11) 0.5722(2) 0.57239(13) 0.0250(6) Uani 1 1 d . . .
H42 H 0.3428 0.6090 0.6126 0.030 Uiso 1 1 calc R . .
C41 C 0.36929(12) 0.7455(2) 0.51405(14) 0.0273(7) Uani 1 1 d . . .
H41 H 0.3394 0.7717 0.4844 0.033 Uiso 1 1 calc R . .
C44 C 0.37399(14) 0.8065(3) 0.57491(15) 0.0379(8) Uani 1 1 d . . .
H44A H 0.3739 0.8835 0.5668 0.057 Uiso 1 1 calc R . .
H44B H 0.4038 0.7866 0.6050 0.057 Uiso 1 1 calc R . .
H44C H 0.3472 0.7886 0.5919 0.057 Uiso 1 1 calc R . .
C45 C 0.32662(12) 0.4521(3) 0.58528(15) 0.0311(7) Uani 1 1 d . . .
H45A H 0.3111 0.4145 0.5466 0.047 Uiso 1 1 calc R . .
H45B H 0.3089 0.4391 0.6164 0.047 Uiso 1 1 calc R . .
H45C H 0.3592 0.4259 0.6011 0.047 Uiso 1 1 calc R . .
C46 C 0.27719(12) 0.6163(3) 0.54834(16) 0.0349(8) Uani 1 1 d . . .
H46A H 0.2787 0.6935 0.5416 0.052 Uiso 1 1 calc R . .
H46B H 0.2592 0.6026 0.5791 0.052 Uiso 1 1 calc R . .
H46C H 0.2614 0.5813 0.5089 0.052 Uiso 1 1 calc R . .
C51 C -0.11538(11) 0.5207(2) 0.25533(13) 0.0237(6) Uani 1 1 d . . .
H51 H -0.1090 0.5993 0.2584 0.028 Uiso 1 1 calc R . .
C52 C -0.05156(12) 0.4810(3) 0.38051(15) 0.0330(8) Uani 1 1 d . . .
H52 H -0.0791 0.4500 0.3934 0.040 Uiso 1 1 calc R . .
C53 C -0.15841(11) 0.5008(3) 0.28087(15) 0.0311(7) Uani 1 1 d . . .
H53A H -0.1846 0.5474 0.2594 0.047 Uiso 1 1 calc R . .
H53B H -0.1499 0.5163 0.3256 0.047 Uiso 1 1 calc R . .
H53C H -0.1683 0.4260 0.2740 0.047 Uiso 1 1 calc R . .
C54 C -0.12646(15) 0.4913(3) 0.18617(15) 0.0427(9) Uani 1 1 d . . .
H54A H -0.1547 0.5304 0.1630 0.064 Uiso 1 1 calc R . .
H54B H -0.1324 0.4143 0.1812 0.064 Uiso 1 1 calc R . .
H54C H -0.0994 0.5104 0.1700 0.064 Uiso 1 1 calc R . .
C55 C -0.04938(15) 0.6002(3) 0.39489(19) 0.0514(8) Uani 1 1 d . . .
H55A H -0.0231 0.6325 0.3815 0.077 Uiso 1 1 calc R . .
H55B H -0.0442 0.6107 0.4398 0.077 Uiso 1 1 calc R . .
H55C H -0.0794 0.6339 0.3726 0.077 Uiso 1 1 calc R . .
C56 C -0.00661(14) 0.4238(3) 0.41657(19) 0.0514(8) Uani 1 1 d . . .
H56A H -0.0084 0.3483 0.4046 0.077 Uiso 1 1 calc R . .
H56B H -0.0036 0.4297 0.4614 0.077 Uiso 1 1 calc R . .
H56C H 0.0211 0.4568 0.4070 0.077 Uiso 1 1 calc R . .
C61 C -0.07152(11) 0.3109(2) 0.28764(15) 0.0274(3) Uani 1 1 d . . .
C62 C -0.10734(11) 0.2546(2) 0.30357(15) 0.0274(3) Uani 1 1 d . . .
H62 H -0.1254 0.2876 0.3283 0.033 Uiso 1 1 calc R . .
C63 C -0.11705(11) 0.1501(2) 0.28348(14) 0.0274(3) Uani 1 1 d . . .
H63 H -0.1409 0.1106 0.2957 0.033 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
C69 C67 C61 114.1(6) . .
C69 C67 C3 124.8(6) . 2
C61 C67 C3 121.1(5) . 2
C69 C67 C3 98.6(5) . .
C61 C67 C3 115.6(5) . .
C3 C67 C3 57.0(4) 2 .
C67 C69 C64 119.0(5) . .
C67 C69 H69 120.5 . .
C64 C69 H69 120.5 . .
C70 C66 C61 120.9(5) . .
C70 C66 C3 120.4(6) . .
C61 C66 C3 118.5(5) . .
C64 C70 C66 120.1(6) . .
C64 C70 H70 120.0 . .
C66 C70 H70 120.0 . .
C70 C64 C63 123.1(4) . .
C63 C64 C69 116.5(3) . .
C70 C64 H64 118.4 . .
C63 C64 H64 118.4 . .
C69 C64 H64 118.6 . .
C11 C1 C21 116.6(2) . .
C11 C1 Pd1 109.52(18) . .
C21 C1 Pd1 116.03(19) . .
C11 C1 H1 104.4 . .
C21 C1 H1 104.4 . .
Pd1 C1 H1 104.4 . .
C1 Pd1 P2 84.02(8) . .
C1 Pd1 P1 82.51(8) . .
P2 Pd1 P1 155.68(3) . .
C1 Pd1 I1 171.75(8) . .
P2 Pd1 I1 98.17(2) . .
P1 Pd1 I1 98.05(2) . .
C12 P1 C31 107.58(13) . .
C12 P1 C32 106.93(13) . .
C31 P1 C32 106.07(13) . .
C12 P1 Pd1 98.88(9) . .
C31 P1 Pd1 126.19(10) . .
C32 P1 Pd1 109.73(10) . .
Pd2 Pd2 C3 103.23(14) 2 .
Pd2 Pd2 C3 63.79(13) 2 2
C3 Pd2 C3 39.5(3) . 2
Pd2 Pd2 P3 85.5(3) 2 2
C3 Pd2 P3 82.08(15) . 2
C3 Pd2 P3 82.34(14) 2 2
Pd2 Pd2 P3 81.5(3) 2 .
C3 Pd2 P3 85.84(15) . .
C3 Pd2 P3 78.03(14) 2 .
P3 Pd2 P3 159.77(4) 2 .
Pd2 Pd2 I2 84.447(10) 2 .
C3 Pd2 I2 172.19(14) . .
C3 Pd2 I2 148.20(13) 2 .
P3 Pd2 I2 97.28(4) 2 .
P3 Pd2 I2 96.84(4) . .
C22 P2 C41 109.72(14) . .
C22 P2 C42 104.53(14) . .
C41 P2 C42 106.38(14) . .
C22 P2 Pd1 103.82(10) . .
C41 P2 Pd1 119.19(10) . .
C42 P2 Pd1 112.27(10) . .
C61 P3 C52 105.90(15) . .
C61 P3 C51 106.11(14) . .
C52 P3 C51 107.14(14) . .
C61 P3 Pd2 103.64(11) . 2
C52 P3 Pd2 115.31(11) . 2
C51 P3 Pd2 117.68(10) . 2
C61 P3 Pd2 101.32(11) . .
C52 P3 Pd2 127.68(11) . .
C51 P3 Pd2 106.91(10) . .
C3 C3 C66 88.5(5) 2 .
C3 C3 C67 63.1(4) 2 2
C66 C3 C67 116.1(5) . 2
C3 C3 C67 59.9(4) 2 .
C67 C3 C67 97.9(5) 2 .
C3 C3 Pd2 76.70(14) 2 .
C66 C3 Pd2 116.9(4) . .
C67 C3 Pd2 110.4(4) 2 .
C67 C3 Pd2 108.1(4) . .
C3 C3 Pd2 63.76(13) 2 2
C66 C3 Pd2 115.1(4) . 2
C67 C3 Pd2 101.8(4) 2 2
C67 C3 Pd2 100.5(3) . 2
C3 C3 H3 163.8 2 .
C66 C3 H3 105.9 . .
C67 C3 H3 103.0 2 .
C67 C3 H3 133.8 . .
Pd2 C3 H3 102.4 . .
Pd2 C3 H3 114.5 2 .
C16 C11 C12 117.8(3) . .
C16 C11 C1 124.5(3) . .
C12 C11 C1 117.7(2) . .
C13 C12 C11 120.5(3) . .
C13 C12 P1 125.4(2) . .
C11 C12 P1 113.7(2) . .
C14 C13 C12 120.4(3) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C15 C14 C13 119.4(3) . .
C15 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
C14 C15 C16 120.7(3) . .
C14 C15 H15 119.7 . .
C16 C15 H15 119.7 . .
C15 C16 C11 121.0(3) . .
C15 C16 H16 119.5 . .
C11 C16 H16 119.5 . .
C22 C21 C26 118.6(3) . .
C22 C21 C1 120.5(3) . .
C26 C21 C1 120.9(3) . .
C21 C22 C23 120.4(3) . .
C21 C22 P2 113.6(2) . .
C23 C22 P2 126.0(2) . .
C24 C23 C22 119.7(3) . .
C24 C23 H23 120.1 . .
C22 C23 H23 120.1 . .
C25 C24 C23 120.3(3) . .
C25 C24 H24 119.8 . .
C23 C24 H24 119.8 . .
C24 C25 C26 120.3(3) . .
C24 C25 H25 119.8 . .
C26 C25 H25 119.8 . .
C25 C26 C21 120.6(3) . .
C25 C26 H26 119.7 . .
C21 C26 H26 119.7 . .
C34 C31 C33 111.3(2) . .
C34 C31 P1 110.7(2) . .
C33 C31 P1 109.1(2) . .
C34 C31 H31 108.6 . .
C33 C31 H31 108.6 . .
P1 C31 H31 108.6 . .
C35 C32 C36 111.3(3) . .
C35 C32 P1 109.90(19) . .
C36 C32 P1 116.2(2) . .
C35 C32 H32 106.2 . .
C36 C32 H32 106.2 . .
P1 C32 H32 106.2 . .
C32 C36 H36A 109.5 . .
C32 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C32 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C32 C35 H35A 109.5 . .
C32 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C32 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C31 C34 H34A 109.5 . .
C31 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C31 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C31 C33 H33A 109.5 . .
C31 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C31 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C41 C43 H43A 109.5 . .
C41 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C41 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C46 C42 C45 111.0(3) . .
C46 C42 P2 111.3(2) . .
C45 C42 P2 110.2(2) . .
C46 C42 H42 108.0 . .
C45 C42 H42 108.0 . .
P2 C42 H42 108.0 . .
C43 C41 C44 111.5(3) . .
C43 C41 P2 109.2(2) . .
C44 C41 P2 116.8(2) . .
C43 C41 H41 106.2 . .
C44 C41 H41 106.2 . .
P2 C41 H41 106.2 . .
C41 C44 H44A 109.5 . .
C41 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C41 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C42 C45 H45A 109.5 . .
C42 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
C42 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
C42 C46 H46A 109.5 . .
C42 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C42 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C53 C51 C54 111.0(3) . .
C53 C51 P3 115.7(2) . .
C54 C51 P3 109.0(2) . .
C53 C51 H51 106.9 . .
C54 C51 H51 106.9 . .
P3 C51 H51 106.9 . .
C55 C52 C56 111.5(3) . .
C55 C52 P3 112.4(2) . .
C56 C52 P3 108.2(3) . .
C55 C52 H52 108.2 . .
C56 C52 H52 108.2 . .
P3 C52 H52 108.2 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C51 C54 H54A 109.5 . .
C51 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C51 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C52 C55 H55A 109.5 . .
C52 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C52 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C52 C56 H56A 109.5 . .
C52 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C52 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C62 C61 C67 123.3(4) . .
C62 C61 C66 114.2(4) . .
C62 C61 P3 126.7(2) . .
C67 C61 P3 109.1(3) . .
C66 C61 P3 115.6(3) . .
C61 C62 C63 120.1(3) . .
C61 C62 H62 119.9 . .
C63 C62 H62 119.9 . .
C64 C63 C62 119.7(3) . .
C64 C63 H63 120.1 . .
C62 C63 H63 120.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C67 C69 1.391(9) .
C67 C61 1.427(7) .
C67 C3 1.525(8) 2
C67 C3 1.572(8) .
C69 C64 1.602(7) .
C69 H69 0.9500 .
C66 C70 1.406(9) .
C66 C61 1.446(7) .
C66 C3 1.508(8) .
C70 C64 1.211(7) .
C70 H70 0.9500 .
C64 C63 1.379(4) .
C64 H64 0.9500 .
I1 Pd1 2.6887(4) .
C1 C11 1.515(4) .
C1 C21 1.524(4) .
C1 Pd1 2.080(3) .
C1 H1 1.0000 .
Pd1 P2 2.2744(8) .
Pd1 P1 2.3144(8) .
P1 C12 1.827(3) .
P1 C31 1.847(3) .
P1 C32 1.851(3) .
I2 Pd2 2.6930(6) .
I2 Pd2 2.6930(6) 2
Pd2 Pd2 0.5212(9) 2
Pd2 C3 2.082(5) .
Pd2 C3 2.259(5) 2
Pd2 P3 2.2968(15) 2
Pd2 P3 2.3151(15) .
P2 C22 1.816(3) .
P2 C41 1.839(3) .
P2 C42 1.848(3) .
P3 C61 1.821(3) .
P3 C52 1.833(4) .
P3 C51 1.840(3) .
P3 Pd2 2.2968(15) 2
C3 C3 1.478(10) 2
C3 C67 1.525(8) 2
C3 Pd2 2.259(5) 2
C3 H3 0.9440 .
C11 C16 1.400(4) .
C11 C12 1.414(4) .
C12 C13 1.395(4) .
C13 C14 1.390(4) .
C13 H13 0.9500 .
C14 C15 1.384(5) .
C14 H14 0.9500 .
C15 C16 1.391(4) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C21 C22 1.398(4) .
C21 C26 1.398(4) .
C22 C23 1.406(4) .
C23 C24 1.382(5) .
C23 H23 0.9500 .
C24 C25 1.380(5) .
C24 H24 0.9500 .
C25 C26 1.390(4) .
C25 H25 0.9500 .
C26 H26 0.9500 .
C31 C34 1.528(4) .
C31 C33 1.529(4) .
C31 H31 1.0000 .
C32 C35 1.529(4) .
C32 C36 1.529(4) .
C32 H32 1.0000 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C43 C41 1.521(5) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C42 C46 1.526(4) .
C42 C45 1.532(4) .
C42 H42 1.0000 .
C41 C44 1.529(4) .
C41 H41 1.0000 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 H45A 0.9800 .
C45 H45B 0.9800 .
C45 H45C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
C51 C53 1.529(4) .
C51 C54 1.531(4) .
C51 H51 1.0000 .
C52 C55 1.523(5) .
C52 C56 1.523(5) .
C52 H52 1.0000 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C61 C62 1.382(4) .
C62 C63 1.387(4) .
C62 H62 0.9500 .
C63 H63 0.9500 .
