#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:44:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179861 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/57/7015797.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_7015797
loop_
_publ_author_name
'Chotima, Ratanon'
'Dale, Tim'
'Green, Michael'
'Hey, Thomas W.'
'McMullin, Claire L.'
'Nunns, Adam'
'Guy Orpen, A.'
'Shishkov, Igor V.'
'Wass, Duncan F.'
'Wingad, Richard L.'
_publ_section_title
;
 Cyclopropenylidene carbene ligands in palladium catalysed coupling
 reactions: carbene ligand rotation and application to the Stille
 reaction.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5316
_journal_page_last               5323
_journal_paper_doi               10.1039/c1dt10109a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety
;
C39 H37 Cl2 P Pd, 3.25(C H Cl3)
;
_chemical_formula_sum            'C42.25 H40.25 Cl11.75 P Pd'
_chemical_formula_weight         1101.90
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                94.734(4)
_cell_angle_beta                 106.928(3)
_cell_angle_gamma                108.301(3)
_cell_formula_units_Z            2
_cell_length_a                   11.4288(6)
_cell_length_b                   13.7141(8)
_cell_length_c                   17.3825(10)
_cell_measurement_reflns_used    57141
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.50
_cell_volume                     2428.8(2)
_computing_cell_refinement       'Apex II (Bruker-AXS, 2007)'
_computing_data_reduction
;
SAINT v7.34A (Bruker-AXS, 2007) & XPREP v2005/4 (Bruker-AXS, 2005)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.366
_diffrn_detector_type            'Bruker-AXS SMART APEX'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_details      'frames, 0.3° width'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker-AXS Kappa'
_diffrn_measurement_method       'ω & φ scans'
_diffrn_measurement_specimen_support
;
glass fibre
;
_diffrn_radiation_collimation    '0.5 mm double pinhole'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71074
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_sigmaI/netI    0.0699
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57119
_diffrn_reflns_theta_full        28.21
_diffrn_reflns_theta_max         28.21
_diffrn_reflns_theta_min         1.25
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           40
_diffrn_source_power             2
_diffrn_source_size              '0.4 x 8 mm fine focus'
_diffrn_source_target            Mo
_diffrn_source_type              'Bruker-AXS KFF Mo 2K 90\% Ceramic'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.932
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2007/2 (Sheldrick, G.M., 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'cut block'
_exptl_crystal_F_000             1109
_exptl_crystal_size_max          0.145
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.064
_refine_diff_density_max         2.436
_refine_diff_density_min         -1.928
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         11894
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0823P)²+4.7439P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                8558
_reflns_number_total             11894
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10109a.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_database_code               7015797
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.61036(3) 0.63189(2) 0.718254(18) 0.01435(10) Uani 1 1 d . . .
Cl1 Cl 0.81845(10) 0.61928(8) 0.77699(6) 0.0185(2) Uani 1 1 d . . .
Cl2 Cl 0.50449(11) 0.45193(8) 0.70696(6) 0.0207(2) Uani 1 1 d . . .
P1 P 0.41641(11) 0.65349(8) 0.66867(6) 0.0150(2) Uani 1 1 d . . .
C1 C 0.7145(4) 0.7764(3) 0.7244(2) 0.0176(8) Uani 1 1 d . . .
C2 C 0.8039(4) 0.8430(3) 0.6959(3) 0.0172(8) Uani 1 1 d . . .
C3 C 0.7891(4) 0.8779(3) 0.7676(3) 0.0168(8) Uani 1 1 d . . .
C4 C 0.8738(4) 0.8571(3) 0.6377(3) 0.0186(9) Uani 1 1 d . . .
C5 C 1.0121(5) 0.8980(3) 0.6671(3) 0.0199(9) Uani 1 1 d . . .
C6 C 1.0765(5) 0.9065(3) 0.6099(3) 0.0221(9) Uani 1 1 d . . .
H6 H 1.1694 0.9321 0.6288 0.027 Uiso 1 1 calc R . .
C7 C 1.0091(5) 0.8788(3) 0.5260(3) 0.0212(9) Uani 1 1 d . . .
C8 C 0.8731(5) 0.8393(3) 0.4988(3) 0.0217(9) Uani 1 1 d . . .
H8 H 0.8264 0.8209 0.4416 0.026 Uiso 1 1 calc R . .
C9 C 0.8037(4) 0.8262(3) 0.5534(3) 0.0189(9) Uani 1 1 d . . .
C10 C 1.0884(5) 0.9253(4) 0.7574(3) 0.0267(10) Uani 1 1 d . . .
H10A H 1.1796 0.9328 0.7658 0.040 Uiso 1 1 calc R . .
H10B H 1.0501 0.8696 0.7843 0.040 Uiso 1 1 calc R . .
H10C H 1.0851 0.9914 0.7811 0.040 Uiso 1 1 calc R . .
C11 C 1.0802(5) 0.8908(4) 0.4640(3) 0.0269(10) Uani 1 1 d . . .
H11A H 1.1631 0.9502 0.4866 0.040 Uiso 1 1 calc R . .
H11B H 1.0257 0.9032 0.4135 0.040 Uiso 1 1 calc R . .
H11C H 1.0978 0.8268 0.4519 0.040 Uiso 1 1 calc R . .
C12 C 0.6562(5) 0.7823(4) 0.5205(3) 0.0291(11) Uani 1 1 d . . .
H12A H 0.6237 0.7336 0.5541 0.044 Uiso 1 1 calc R . .
H12B H 0.6268 0.7451 0.4638 0.044 Uiso 1 1 calc R . .
H12C H 0.6224 0.8395 0.5221 0.044 Uiso 1 1 calc R . .
C13 C 0.8228(4) 0.9589(3) 0.8370(3) 0.0186(9) Uani 1 1 d . . .
C14 C 0.8024(5) 0.9304(4) 0.9097(3) 0.0219(9) Uani 1 1 d . . .
C15 C 0.8356(5) 1.0112(4) 0.9754(3) 0.0285(11) Uani 1 1 d . . .
H15 H 0.8262 0.9939 1.0256 0.034 Uiso 1 1 calc R . .
C16 C 0.8819(5) 1.1155(4) 0.9698(3) 0.0280(11) Uani 1 1 d . . .
C17 C 0.9009(5) 1.1406(4) 0.8972(3) 0.0263(10) Uani 1 1 d . . .
H17 H 0.9350 1.2121 0.8936 0.032 Uiso 1 1 calc R . .
C18 C 0.8714(5) 1.0640(3) 0.8299(3) 0.0215(9) Uani 1 1 d . . .
C19 C 0.7475(6) 0.8176(4) 0.9181(3) 0.0331(12) Uani 1 1 d . . .
H19A H 0.7587 0.8144 0.9758 0.050 Uiso 1 1 calc R . .
H19B H 0.7941 0.7776 0.8983 0.050 Uiso 1 1 calc R . .
H19C H 0.6543 0.7878 0.8855 0.050 Uiso 1 1 calc R . .
C20 C 0.9086(6) 1.2005(4) 1.0407(3) 0.0428(14) Uani 1 1 d . . .
H20A H 0.8309 1.1868 1.0574 0.064 Uiso 1 1 calc R . .
H20B H 0.9293 1.2685 1.0238 0.064 Uiso 1 1 calc R . .
H20C H 0.9827 1.2011 1.0869 0.064 Uiso 1 1 calc R . .
C21 C 0.8854(5) 1.0951(4) 0.7510(3) 0.0282(11) Uani 1 1 d . . .
H21A H 0.9199 1.1716 0.7584 0.042 Uiso 1 1 calc R . .
H21B H 0.7997 1.0675 0.7076 0.042 Uiso 1 1 calc R . .
H21C H 0.9456 1.0666 0.7354 0.042 Uiso 1 1 calc R . .
C22 C 0.4253(4) 0.7813(3) 0.6430(3) 0.0179(8) Uani 1 1 d . . .
C23 C 0.4814(5) 0.8685(4) 0.7079(3) 0.0259(10) Uani 1 1 d . . .
H23 H 0.5096 0.8590 0.7629 0.031 Uiso 1 1 calc R . .
C24 C 0.4953(5) 0.9680(4) 0.6917(3) 0.0307(11) Uani 1 1 d . . .
H24 H 0.5334 1.0268 0.7354 0.037 Uiso 1 1 calc R . .
C25 C 0.4534(5) 0.9813(4) 0.6111(3) 0.0306(11) Uani 1 1 d . . .
H25 H 0.4623 1.0495 0.6000 0.037 Uiso 1 1 calc R . .
C26 C 0.3990(5) 0.8968(4) 0.5473(3) 0.0275(10) Uani 1 1 d . . .
H26 H 0.3714 0.9071 0.4925 0.033 Uiso 1 1 calc R . .
C27 C 0.3841(4) 0.7962(4) 0.5627(3) 0.0216(9) Uani 1 1 d . . .
H27 H 0.3460 0.7381 0.5184 0.026 Uiso 1 1 calc R . .
C28 C 0.3087(4) 0.5565(3) 0.5769(3) 0.0177(8) Uani 1 1 d . . .
C29 C 0.3599(5) 0.5381(4) 0.5153(3) 0.0223(9) Uani 1 1 d . . .
H29 H 0.4485 0.5764 0.5220 0.027 Uiso 1 1 calc R . .
C30 C 0.2814(5) 0.4640(4) 0.4446(3) 0.0247(10) Uani 1 1 d . . .
H30 H 0.3160 0.4532 0.4024 0.030 Uiso 1 1 calc R . .
C31 C 0.1548(5) 0.4064(4) 0.4351(3) 0.0262(10) Uani 1 1 d . . .
H31 H 0.1018 0.3553 0.3868 0.031 Uiso 1 1 calc R . .
C32 C 0.1040(5) 0.4231(4) 0.4967(3) 0.0248(10) Uani 1 1 d . . .
H32 H 0.0162 0.3828 0.4905 0.030 Uiso 1 1 calc R . .
C33 C 0.1811(4) 0.4984(3) 0.5674(3) 0.0212(9) Uani 1 1 d . . .
H33 H 0.1456 0.5096 0.6090 0.025 Uiso 1 1 calc R . .
C34 C 0.3266(4) 0.6429(3) 0.7398(3) 0.0182(8) Uani 1 1 d . . .
C35 C 0.2234(5) 0.6809(4) 0.7268(3) 0.0228(9) Uani 1 1 d . . .
H35 H 0.2046 0.7170 0.6831 0.027 Uiso 1 1 calc R . .
C36 C 0.1486(5) 0.6653(4) 0.7783(3) 0.0265(10) Uani 1 1 d . . .
H36 H 0.0777 0.6900 0.7688 0.032 Uiso 1 1 calc R . .
C37 C 0.1759(5) 0.6144(4) 0.8430(3) 0.0305(11) Uani 1 1 d . . .
H37 H 0.1243 0.6040 0.8778 0.037 Uiso 1 1 calc R . .
C38 C 0.2800(6) 0.5788(4) 0.8565(3) 0.0364(13) Uani 1 1 d . . .
H38 H 0.3005 0.5450 0.9014 0.044 Uiso 1 1 calc R . .
C39 C 0.3548(5) 0.5920(4) 0.8048(3) 0.0269(10) Uani 1 1 d . . .
H39 H 0.4248 0.5663 0.8141 0.032 Uiso 1 1 calc R . .
C40 C 0.1986(5) 0.6299(4) 0.2975(3) 0.0293(11) Uani 1 1 d . . .
H40 H 0.2281 0.5685 0.3015 0.035 Uiso 1 1 calc R . .
Cl3 Cl 0.33743(15) 0.74487(12) 0.32868(11) 0.0482(4) Uani 1 1 d . . .
Cl4 Cl 0.10147(15) 0.61765(11) 0.19603(8) 0.0404(3) Uani 1 1 d . . .
Cl5 Cl 0.10650(15) 0.62969(11) 0.36353(8) 0.0396(3) Uani 1 1 d . . .
C41 C 0.3037(6) 0.2778(4) 0.7830(3) 0.0395(14) Uani 1 1 d . . .
H41 H 0.3855 0.3403 0.7963 0.047 Uiso 1 1 calc R . .
Cl6 Cl 0.17195(15) 0.30693(13) 0.72090(10) 0.0488(4) Uani 1 1 d . . .
Cl7 Cl 0.32325(18) 0.17058(12) 0.73101(9) 0.0516(4) Uani 1 1 d . . .
Cl8 Cl 0.2782(2) 0.24976(18) 0.87523(10) 0.0758(7) Uani 1 1 d . . .
C42 C 0.7054(5) 0.4714(4) 0.9131(3) 0.0310(11) Uani 1 1 d . . .
H42 H 0.7057 0.4850 0.8575 0.037 Uiso 1 1 calc R . .
Cl9 Cl 0.64598(17) 0.33539(12) 0.90832(10) 0.0504(4) Uani 1 1 d . . .
Cl10 Cl 0.60356(17) 0.52783(15) 0.94266(9) 0.0498(4) Uani 1 1 d . . .
Cl11 Cl 0.86582(14) 0.52623(14) 0.98215(8) 0.0464(4) Uani 1 1 d . . .
C43 C 0.5277(19) 1.0032(10) 0.9809(7) 0.0310(11) Uani 0.25 1 d PD A 1
H43 H 0.6154 1.0202 0.9740 0.037 Uiso 0.25 1 calc PR A 1
Cl13 Cl 0.4488(6) 1.0718(5) 0.9216(4) 0.0503(16) Uani 0.25 1 d PD . 1
Cl15 Cl 0.4436(6) 0.8729(4) 0.9402(4) 0.0495(16) Uani 0.25 1 d PD . 1
Cl14 Cl 0.5555(6) 1.0380(4) 1.0837(3) 0.0404(3) Uani 0.25 1 d PD . 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 Pd1 P1 94.83(13) . . ?
C1 Pd1 Cl2 173.06(13) . . ?
P1 Pd1 Cl2 90.93(4) . . ?
C1 Pd1 Cl1 82.65(13) . . ?
P1 Pd1 Cl1 176.20(4) . . ?
Cl2 Pd1 Cl1 91.79(4) . . ?
C34 P1 C28 106.2(2) . . ?
C34 P1 C22 102.14(19) . . ?
C28 P1 C22 106.8(2) . . ?
C34 P1 Pd1 114.00(15) . . ?
C28 P1 Pd1 111.52(14) . . ?
C22 P1 Pd1 115.36(14) . . ?
C2 C1 C3 59.3(3) . . ?
C2 C1 Pd1 145.5(3) . . ?
C3 C1 Pd1 151.8(3) . . ?
C3 C2 C1 60.8(3) . . ?
C3 C2 C4 150.4(4) . . ?
C1 C2 C4 148.2(4) . . ?
C2 C3 C1 59.9(3) . . ?
C2 C3 C13 151.0(4) . . ?
C1 C3 C13 149.2(4) . . ?
C9 C4 C5 121.0(4) . . ?
C9 C4 C2 119.7(4) . . ?
C5 C4 C2 119.3(4) . . ?
C6 C5 C4 118.0(4) . . ?
C6 C5 C10 120.5(4) . . ?
C4 C5 C10 121.4(4) . . ?
C5 C6 C7 122.0(4) . . ?
C5 C6 H6 119.0 . . ?
C7 C6 H6 119.0 . . ?
C8 C7 C6 118.8(4) . . ?
C8 C7 C11 119.6(4) . . ?
C6 C7 C11 121.7(4) . . ?
C7 C8 C9 121.6(4) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C8 C9 C4 118.6(4) . . ?
C8 C9 C12 119.3(4) . . ?
C4 C9 C12 122.1(4) . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 121.7(4) . . ?
C18 C13 C3 119.1(4) . . ?
C14 C13 C3 119.2(4) . . ?
C15 C14 C13 117.4(4) . . ?
C15 C14 C19 120.1(4) . . ?
C13 C14 C19 122.5(4) . . ?
C16 C15 C14 122.2(4) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C17 118.8(4) . . ?
C15 C16 C20 120.4(4) . . ?
C17 C16 C20 120.8(5) . . ?
C18 C17 C16 121.9(4) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C17 C18 C13 118.0(4) . . ?
C17 C18 C21 119.9(4) . . ?
C13 C18 C21 122.1(4) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C20 H20A 109.5 . . ?
C16 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C16 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C27 C22 C23 119.3(4) . . ?
C27 C22 P1 122.8(3) . . ?
C23 C22 P1 117.8(3) . . ?
C24 C23 C22 120.2(5) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.6(5) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 120.7(4) . . ?
C26 C25 H25 119.7 . . ?
C24 C25 H25 119.7 . . ?
C25 C26 C27 120.4(5) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C22 119.8(4) . . ?
C26 C27 H27 120.1 . . ?
C22 C27 H27 120.1 . . ?
C33 C28 C29 119.2(4) . . ?
C33 C28 P1 122.5(3) . . ?
C29 C28 P1 118.3(3) . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C31 C30 C29 120.5(4) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C30 C31 C32 119.6(4) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C33 C32 C31 120.4(4) . . ?
C33 C32 H32 119.8 . . ?
C31 C32 H32 119.8 . . ?
C28 C33 C32 120.0(4) . . ?
C28 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C39 C34 C35 119.7(4) . . ?
C39 C34 P1 120.2(3) . . ?
C35 C34 P1 120.0(3) . . ?
C36 C35 C34 119.6(4) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C37 C36 C35 121.0(5) . . ?
C37 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
C36 C37 C38 119.0(4) . . ?
C36 C37 H37 120.5 . . ?
C38 C37 H37 120.5 . . ?
C37 C38 C39 120.9(5) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C34 C39 C38 119.8(5) . . ?
C34 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
Cl4 C40 Cl3 111.3(3) . . ?
Cl4 C40 Cl5 110.2(3) . . ?
Cl3 C40 Cl5 109.7(3) . . ?
Cl4 C40 H40 108.5 . . ?
Cl3 C40 H40 108.5 . . ?
Cl5 C40 H40 108.5 . . ?
Cl6 C41 Cl8 110.1(3) . . ?
Cl6 C41 Cl7 110.7(3) . . ?
Cl8 C41 Cl7 110.1(3) . . ?
Cl6 C41 H41 108.6 . . ?
Cl8 C41 H41 108.6 . . ?
Cl7 C41 H41 108.6 . . ?
Cl10 C42 Cl11 110.7(3) . . ?
Cl10 C42 Cl9 110.1(3) . . ?
Cl11 C42 Cl9 109.7(3) . . ?
Cl10 C42 H42 108.8 . . ?
Cl11 C42 H42 108.8 . . ?
Cl9 C42 H42 108.8 . . ?
Cl13 C43 Cl15 107.5(8) . . ?
Cl13 C43 Cl14 113.5(9) . . ?
Cl15 C43 Cl14 115.0(9) . . ?
Cl13 C43 H43 106.8 . . ?
Cl15 C43 H43 106.8 . . ?
Cl14 C43 H43 106.8 . . ?
Cl14 Cl13 C43 43.1(5) 2_677 . ?
Cl14 Cl13 C43 55.5(4) 2_677 2_677 ?
C43 Cl13 C43 30.3(11) . 2_677 ?
Cl14 Cl13 Cl15 97.7(4) 2_677 2_677 ?
C43 Cl13 Cl15 56.8(5) . 2_677 ?
C43 Cl13 Cl15 46.1(4) 2_677 2_677 ?
Cl14 Cl15 C43 43.9(5) 2_677 . ?
Cl14 Cl15 C43 59.1(4) 2_677 2_677 ?
C43 Cl15 C43 31.6(11) . 2_677 ?
Cl14 Cl15 Cl13 101.5(4) 2_677 2_677 ?
C43 Cl15 Cl13 59.5(5) . 2_677 ?
C43 Cl15 Cl13 46.5(4) 2_677 2_677 ?
C43 Cl14 Cl15 85.8(7) 2_677 2_677 ?
C43 Cl14 Cl13 78.4(7) 2_677 2_677 ?
Cl15 Cl14 Cl13 158.7(6) 2_677 2_677 ?
C43 Cl14 C43 36.2(16) 2_677 . ?
Cl15 Cl14 C43 79.6(6) 2_677 . ?
Cl13 Cl14 C43 79.1(5) 2_677 . ?
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 C1 1.941(4) . ?
Pd1 P1 2.2552(11) . ?
Pd1 Cl2 2.3451(11) . ?
Pd1 Cl1 2.3668(11) . ?
P1 C34 1.811(4) . ?
P1 C28 1.818(4) . ?
P1 C22 1.823(4) . ?
C1 C2 1.380(6) . ?
C1 C3 1.392(6) . ?
C2 C3 1.372(6) . ?
C2 C4 1.452(6) . ?
C3 C13 1.442(6) . ?
C4 C9 1.402(6) . ?
C4 C5 1.414(6) . ?
C5 C6 1.390(6) . ?
C5 C10 1.506(6) . ?
C6 C7 1.392(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.390(7) . ?
C7 C11 1.518(6) . ?
C8 C9 1.393(6) . ?
C8 H8 0.9500 . ?
C9 C12 1.508(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C18 1.403(6) . ?
C13 C14 1.414(6) . ?
C14 C15 1.396(6) . ?
C14 C19 1.512(6) . ?
C15 C16 1.384(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.393(7) . ?
C16 C20 1.514(7) . ?
C17 C18 1.390(6) . ?
C17 H17 0.9500 . ?
C18 C21 1.508(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C27 1.393(6) . ?
C22 C23 1.410(6) . ?
C23 C24 1.387(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.389(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(6) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.378(6) . ?
C28 C29 1.402(6) . ?
C29 C30 1.389(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.366(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.387(6) . ?
C34 C35 1.400(6) . ?
C35 C36 1.393(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.382(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.396(6) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 Cl4 1.752(5) . ?
C40 Cl3 1.757(5) . ?
C40 Cl5 1.768(5) . ?
C40 H40 1.0000 . ?
C41 Cl6 1.759(7) . ?
C41 Cl8 1.762(5) . ?
C41 Cl7 1.770(6) . ?
C41 H41 1.0000 . ?
C42 Cl10 1.750(5) . ?
C42 Cl11 1.753(5) . ?
C42 Cl9 1.759(6) . ?
C42 H42 1.0000 . ?
C43 Cl13 1.707(12) . ?
C43 Cl15 1.713(13) . ?
C43 Cl14 1.719(12) . ?
C43 H43 1.0000 . ?
Cl13 Cl14 1.485(9) 2_677 ?
Cl13 C43 2.049(14) 2_677 ?
Cl13 Cl15 2.292(10) 2_677 ?
Cl15 Cl14 1.321(9) 2_677 ?
Cl15 C43 1.971(14) 2_677 ?
Cl15 Cl13 2.292(10) 2_677 ?
Cl14 C43 1.191(15) 2_677 ?
Cl14 Cl15 1.321(9) 2_677 ?
Cl14 Cl13 1.485(9) 2_677 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Pd1 P1 C34 -111.30(19) . . . . ?
Cl2 Pd1 P1 C34 72.58(16) . . . . ?
Cl1 Pd1 P1 C34 -63.1(6) . . . . ?
C1 Pd1 P1 C28 128.49(19) . . . . ?
Cl2 Pd1 P1 C28 -47.63(16) . . . . ?
Cl1 Pd1 P1 C28 176.6(6) . . . . ?
C1 Pd1 P1 C22 6.47(19) . . . . ?
Cl2 Pd1 P1 C22 -169.65(16) . . . . ?
Cl1 Pd1 P1 C22 54.6(6) . . . . ?
P1 Pd1 C1 C2 -117.0(6) . . . . ?
Cl2 Pd1 C1 C2 29.0(15) . . . . ?
Cl1 Pd1 C1 C2 65.9(6) . . . . ?
P1 Pd1 C1 C3 98.7(7) . . . . ?
Cl2 Pd1 C1 C3 -115.3(10) . . . . ?
Cl1 Pd1 C1 C3 -78.4(7) . . . . ?
Pd1 C1 C2 C3 -161.3(6) . . . . ?
C3 C1 C2 C4 171.2(8) . . . . ?
Pd1 C1 C2 C4 9.9(12) . . . . ?
C4 C2 C3 C1 -170.6(9) . . . . ?
C1 C2 C3 C13 -179.4(9) . . . . ?
C4 C2 C3 C13 10.0(14) . . . . ?
Pd1 C1 C3 C2 157.4(7) . . . . ?
C2 C1 C3 C13 179.4(8) . . . . ?
Pd1 C1 C3 C13 -23.2(13) . . . . ?
C3 C2 C4 C9 -141.3(7) . . . . ?
C1 C2 C4 C9 54.3(9) . . . . ?
C3 C2 C4 C5 41.2(10) . . . . ?
C1 C2 C4 C5 -123.1(7) . . . . ?
C9 C4 C5 C6 0.0(6) . . . . ?
C2 C4 C5 C6 177.3(4) . . . . ?
C9 C4 C5 C10 -176.3(4) . . . . ?
C2 C4 C5 C10 1.1(6) . . . . ?
C4 C5 C6 C7 1.6(7) . . . . ?
C10 C5 C6 C7 177.9(4) . . . . ?
C5 C6 C7 C8 -1.3(7) . . . . ?
C5 C6 C7 C11 178.5(4) . . . . ?
C6 C7 C8 C9 -0.7(7) . . . . ?
C11 C7 C8 C9 179.5(4) . . . . ?
C7 C8 C9 C4 2.2(6) . . . . ?
C7 C8 C9 C12 -179.5(4) . . . . ?
C5 C4 C9 C8 -1.8(6) . . . . ?
C2 C4 C9 C8 -179.2(4) . . . . ?
C5 C4 C9 C12 179.9(4) . . . . ?
C2 C4 C9 C12 2.6(6) . . . . ?
C2 C3 C13 C18 26.2(11) . . . . ?
C1 C3 C13 C18 -152.8(7) . . . . ?
C2 C3 C13 C14 -155.7(7) . . . . ?
C1 C3 C13 C14 25.4(10) . . . . ?
C18 C13 C14 C15 -1.6(7) . . . . ?
C3 C13 C14 C15 -179.7(4) . . . . ?
C18 C13 C14 C19 178.8(5) . . . . ?
C3 C13 C14 C19 0.7(7) . . . . ?
C13 C14 C15 C16 2.6(8) . . . . ?
C19 C14 C15 C16 -177.7(5) . . . . ?
C14 C15 C16 C17 -2.7(8) . . . . ?
C14 C15 C16 C20 176.1(5) . . . . ?
C15 C16 C17 C18 1.8(8) . . . . ?
C20 C16 C17 C18 -177.0(5) . . . . ?
C16 C17 C18 C13 -0.8(7) . . . . ?
C16 C17 C18 C21 176.0(5) . . . . ?
C14 C13 C18 C17 0.7(7) . . . . ?
C3 C13 C18 C17 178.8(4) . . . . ?
C14 C13 C18 C21 -176.0(5) . . . . ?
C3 C13 C18 C21 2.1(7) . . . . ?
C34 P1 C22 C27 -126.3(4) . . . . ?
C28 P1 C22 C27 -15.1(4) . . . . ?
Pd1 P1 C22 C27 109.5(4) . . . . ?
C34 P1 C22 C23 56.3(4) . . . . ?
C28 P1 C22 C23 167.5(3) . . . . ?
Pd1 P1 C22 C23 -68.0(4) . . . . ?
C27 C22 C23 C24 -0.1(7) . . . . ?
P1 C22 C23 C24 177.4(4) . . . . ?
C22 C23 C24 C25 0.2(7) . . . . ?
C23 C24 C25 C26 -0.5(8) . . . . ?
C24 C25 C26 C27 0.6(8) . . . . ?
C25 C26 C27 C22 -0.4(7) . . . . ?
C23 C22 C27 C26 0.2(7) . . . . ?
P1 C22 C27 C26 -177.2(3) . . . . ?
C34 P1 C28 C33 5.8(4) . . . . ?
C22 P1 C28 C33 -102.7(4) . . . . ?
Pd1 P1 C28 C33 130.5(3) . . . . ?
C34 P1 C28 C29 -171.8(3) . . . . ?
C22 P1 C28 C29 79.8(4) . . . . ?
Pd1 P1 C28 C29 -47.1(4) . . . . ?
C33 C28 C29 C30 1.7(7) . . . . ?
P1 C28 C29 C30 179.4(3) . . . . ?
C28 C29 C30 C31 -1.7(7) . . . . ?
C29 C30 C31 C32 0.6(7) . . . . ?
C30 C31 C32 C33 0.5(7) . . . . ?
C29 C28 C33 C32 -0.7(7) . . . . ?
P1 C28 C33 C32 -178.2(3) . . . . ?
C31 C32 C33 C28 -0.4(7) . . . . ?
C28 P1 C34 C39 102.8(4) . . . . ?
C22 P1 C34 C39 -145.5(4) . . . . ?
Pd1 P1 C34 C39 -20.3(4) . . . . ?
C28 P1 C34 C35 -73.6(4) . . . . ?
C22 P1 C34 C35 38.1(4) . . . . ?
Pd1 P1 C34 C35 163.3(3) . . . . ?
C39 C34 C35 C36 -1.3(7) . . . . ?
P1 C34 C35 C36 175.2(4) . . . . ?
C34 C35 C36 C37 1.1(7) . . . . ?
C35 C36 C37 C38 0.1(8) . . . . ?
C36 C37 C38 C39 -1.2(8) . . . . ?
C35 C34 C39 C38 0.2(7) . . . . ?
P1 C34 C39 C38 -176.2(4) . . . . ?
C37 C38 C39 C34 1.1(8) . . . . ?
Cl15 C43 Cl13 Cl14 -11.6(5) . . . 2_677 ?
Cl14 C43 Cl13 Cl14 -139.9(16) . . . 2_677 ?
Cl15 C43 Cl13 C43 89(2) . . . 2_677 ?
Cl14 C43 Cl13 C43 -39.3(9) . . . 2_677 ?
Cl15 C43 Cl13 Cl15 147.4(13) . . . 2_677 ?
Cl14 C43 Cl13 Cl15 19.1(6) . . . 2_677 ?
Cl13 C43 Cl15 Cl14 12.9(5) . . . 2_677 ?
Cl14 C43 Cl15 Cl14 140.4(16) . . . 2_677 ?
Cl13 C43 Cl15 C43 -93(2) . . . 2_677 ?
Cl14 C43 Cl15 C43 34.4(8) . . . 2_677 ?
Cl13 C43 Cl15 Cl13 -148.5(12) . . . 2_677 ?
Cl14 C43 Cl15 Cl13 -21.0(7) . . . 2_677 ?
Cl13 C43 Cl14 C43 68.2(17) . . . 2_677 ?
Cl15 C43 Cl14 C43 -56.2(14) . . . 2_677 ?
Cl13 C43 Cl14 Cl15 -28.9(10) . . . 2_677 ?
Cl15 C43 Cl14 Cl15 -153.3(11) . . . 2_677 ?
Cl13 C43 Cl14 Cl13 153.4(11) . . . 2_677 ?
Cl15 C43 Cl14 Cl13 29.0(9) . . . 2_677 ?
