#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:45:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179862 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/58/7015801.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_7015801
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         'C33 H43 Cl2 P Pd'
_chemical_formula_sum            'C33 H43 Cl2 P Pd'
_chemical_formula_weight         647.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.913(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.4214(3)
_cell_length_b                   17.6389(5)
_cell_length_c                   18.9653(5)
_cell_measurement_reflns_used    58437
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      33.48
_cell_measurement_theta_min      2.29
_cell_volume                     2981.56(15)
_computing_cell_refinement       'Apex II (Bruker-AXS, 2007)'
_computing_data_collection       '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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.366
_diffrn_detector_type            'Bruker-AXS SMART APEX'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0541
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            57537
_diffrn_reflns_theta_full        33.48
_diffrn_reflns_theta_max         33.48
_diffrn_reflns_theta_min         1.62
_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    0.876
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8247
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'SADABS 2008/2 (Sheldrick, G.M., 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lathe
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.376
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.225
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         11600
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0356P)²+1.7703P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0782
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                8959
_reflns_number_total             11600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10109a.txt
_cod_data_source_block           13
_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_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7015801
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.803840(14) 0.714924(7) 0.707124(8) 0.01342(4) Uani 1 1 d . . .
Cl1 Cl 0.88563(5) 0.68785(3) 0.83659(3) 0.02147(9) Uani 1 1 d . . .
Cl2 Cl 0.66026(5) 0.81865(3) 0.72376(3) 0.01981(9) Uani 1 1 d . . .
P1 P 0.72090(5) 0.73238(3) 0.58119(3) 0.01382(9) Uani 1 1 d . . .
C1 C 0.9254(2) 0.62683(10) 0.70592(10) 0.0161(3) Uani 1 1 d . . .
C2 C 1.0620(2) 0.58788(10) 0.72483(10) 0.0161(3) Uani 1 1 d . . .
C3 C 0.9324(2) 0.54802(11) 0.71081(10) 0.0166(3) Uani 1 1 d . . .
C4 C 1.2239(2) 0.58825(11) 0.75303(11) 0.0170(3) Uani 1 1 d . . .
C5 C 1.3048(2) 0.65388(11) 0.75203(11) 0.0186(3) Uani 1 1 d . . .
H5 H 1.2551 0.6976 0.7298 0.022 Uiso 1 1 calc R . .
C6 C 1.4604(2) 0.65422(12) 0.78430(12) 0.0221(4) Uani 1 1 d . . .
H6 H 1.5151 0.6976 0.7825 0.026 Uiso 1 1 calc R . .
C7 C 1.5330(2) 0.58909(12) 0.81925(12) 0.0247(4) Uani 1 1 d . . .
H7 H 1.6364 0.5897 0.8425 0.030 Uiso 1 1 calc R . .
C8 C 1.4530(2) 0.52306(12) 0.81977(13) 0.0271(4) Uani 1 1 d . . .
H8 H 1.5027 0.4797 0.8430 0.032 Uiso 1 1 calc R . .
C9 C 1.2989(2) 0.52200(11) 0.78564(12) 0.0224(4) Uani 1 1 d . . .
H9 H 1.2454 0.4774 0.7844 0.027 Uiso 1 1 calc R . .
C10 C 0.8505(2) 0.47897(11) 0.70878(10) 0.0172(3) Uani 1 1 d . . .
C11 C 0.9144(2) 0.40808(11) 0.70634(11) 0.0193(4) Uani 1 1 d . . .
H11 H 1.0126 0.4044 0.7058 0.023 Uiso 1 1 calc R . .
C12 C 0.8305(2) 0.34315(12) 0.70468(12) 0.0241(4) Uani 1 1 d . . .
H12 H 0.8712 0.2957 0.7019 0.029 Uiso 1 1 calc R . .
C13 C 0.6851(2) 0.34926(12) 0.70721(12) 0.0260(4) Uani 1 1 d . . .
H13 H 0.6296 0.3055 0.7067 0.031 Uiso 1 1 calc R . .
C14 C 0.6215(2) 0.41934(12) 0.71040(12) 0.0233(4) Uani 1 1 d . . .
H14 H 0.5245 0.4225 0.7126 0.028 Uiso 1 1 calc R . .
C15 C 0.7028(2) 0.48459(11) 0.71033(11) 0.0207(4) Uani 1 1 d . . .
H15 H 0.6599 0.5319 0.7113 0.025 Uiso 1 1 calc R . .
C16 C 0.7740(2) 0.65352(10) 0.53035(10) 0.0166(3) Uani 1 1 d . . .
H16 H 0.8808 0.6444 0.5564 0.020 Uiso 1 1 calc R . .
C17 C 0.6943(2) 0.57929(10) 0.53707(11) 0.0176(3) Uani 1 1 d . . .
H17A H 0.6968 0.5724 0.5882 0.021 Uiso 1 1 calc R . .
H17B H 0.5901 0.5818 0.5057 0.021 Uiso 1 1 calc R . .
C18 C 0.7711(2) 0.51203(11) 0.51345(12) 0.0228(4) Uani 1 1 d . . .
H18A H 0.8745 0.5086 0.5458 0.027 Uiso 1 1 calc R . .
H18B H 0.7205 0.4654 0.5183 0.027 Uiso 1 1 calc R . .
C19 C 0.7667(3) 0.52166(12) 0.43275(12) 0.0264(4) Uani 1 1 d . . .
H19A H 0.8236 0.4811 0.4200 0.032 Uiso 1 1 calc R . .
H19B H 0.6637 0.5178 0.4000 0.032 Uiso 1 1 calc R . .
C20 C 0.8314(2) 0.59788(12) 0.42046(12) 0.0257(4) Uani 1 1 d . . .
H20A H 0.8160 0.6042 0.3677 0.031 Uiso 1 1 calc R . .
H20B H 0.9387 0.5979 0.4464 0.031 Uiso 1 1 calc R . .
C21 C 0.7604(2) 0.66519(11) 0.44792(11) 0.0210(4) Uani 1 1 d . . .
H21A H 0.6555 0.6695 0.4180 0.025 Uiso 1 1 calc R . .
H21B H 0.8108 0.7117 0.4425 0.025 Uiso 1 1 calc R . .
C22 C 0.7994(2) 0.81828(10) 0.55184(11) 0.0165(3) Uani 1 1 d . . .
H22 H 0.7887 0.8123 0.4990 0.020 Uiso 1 1 calc R . .
C23 C 0.9671(2) 0.82227(12) 0.59537(13) 0.0251(4) Uani 1 1 d . . .
H23A H 1.0157 0.7767 0.5858 0.030 Uiso 1 1 calc R . .
H23B H 0.9810 0.8242 0.6483 0.030 Uiso 1 1 calc R . .
C24 C 1.0413(2) 0.89192(14) 0.57372(15) 0.0326(5) Uani 1 1 d . . .
H24A H 1.1457 0.8943 0.6048 0.039 Uiso 1 1 calc R . .
H24B H 1.0381 0.8872 0.5223 0.039 Uiso 1 1 calc R . .
C25 C 0.9618(3) 0.96436(13) 0.58307(13) 0.0313(5) Uani 1 1 d . . .
H25A H 0.9734 0.9716 0.6353 0.038 Uiso 1 1 calc R . .
H25B H 1.0075 1.0073 0.5667 0.038 Uiso 1 1 calc R . .
C26 C 0.7961(3) 0.96109(12) 0.53820(14) 0.0300(5) Uani 1 1 d . . .
H26A H 0.7844 0.9584 0.4855 0.036 Uiso 1 1 calc R . .
H26B H 0.7474 1.0071 0.5466 0.036 Uiso 1 1 calc R . .
C27 C 0.7202(3) 0.89215(11) 0.56000(14) 0.0270(4) Uani 1 1 d . . .
H27A H 0.7222 0.8976 0.6112 0.032 Uiso 1 1 calc R . .
H27B H 0.6160 0.8900 0.5285 0.032 Uiso 1 1 calc R . .
C28 C 0.51702(19) 0.74602(11) 0.55045(10) 0.0163(3) Uani 1 1 d . . .
H28 H 0.5020 0.7939 0.5733 0.020 Uiso 1 1 calc R . .
C29 C 0.4412(2) 0.75762(12) 0.46657(11) 0.0213(4) Uani 1 1 d . . .
H29A H 0.4397 0.7102 0.4404 0.026 Uiso 1 1 calc R . .
H29B H 0.4970 0.7945 0.4481 0.026 Uiso 1 1 calc R . .
C30 C 0.2806(2) 0.78574(12) 0.45262(12) 0.0228(4) Uani 1 1 d . . .
H30A H 0.2830 0.8343 0.4770 0.027 Uiso 1 1 calc R . .
H30B H 0.2314 0.7928 0.3996 0.027 Uiso 1 1 calc R . .
C31 C 0.1918(2) 0.72873(13) 0.48254(12) 0.0254(4) Uani 1 1 d . . .
H31A H 0.0924 0.7488 0.4757 0.031 Uiso 1 1 calc R . .
H31B H 0.1806 0.6819 0.4544 0.031 Uiso 1 1 calc R . .
C32 C 0.2702(2) 0.71213(12) 0.56520(12) 0.0223(4) Uani 1 1 d . . .
H32A H 0.2695 0.7575 0.5940 0.027 Uiso 1 1 calc R . .
H32B H 0.2152 0.6730 0.5813 0.027 Uiso 1 1 calc R . .
C33 C 0.4319(2) 0.68619(11) 0.58033(11) 0.0183(3) Uani 1 1 d . . .
H33A H 0.4331 0.6379 0.5560 0.022 Uiso 1 1 calc R . .
H33B H 0.4805 0.6795 0.6335 0.022 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'
Cl Cl 0.1484 0.1585 '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'
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 95.70(6) . . ?
C1 Pd1 Cl2 173.09(6) . . ?
P1 Pd1 Cl2 91.072(17) . . ?
C1 Pd1 Cl1 81.69(6) . . ?
P1 Pd1 Cl1 176.062(18) . . ?
Cl2 Pd1 Cl1 91.472(17) . . ?
C28 P1 C22 106.05(8) . . ?
C28 P1 C16 111.42(9) . . ?
C22 P1 C16 104.90(8) . . ?
C28 P1 Pd1 108.59(6) . . ?
C22 P1 Pd1 113.03(6) . . ?
C16 P1 Pd1 112.66(6) . . ?
C3 C1 C2 58.20(13) . . ?
C3 C1 Pd1 144.69(14) . . ?
C2 C1 Pd1 152.88(15) . . ?
C3 C2 C1 60.68(13) . . ?
C3 C2 C4 148.17(18) . . ?
C1 C2 C4 150.04(18) . . ?
C2 C3 C1 61.11(13) . . ?
C2 C3 C10 152.32(18) . . ?
C1 C3 C10 146.21(18) . . ?
C5 C4 C9 120.00(17) . . ?
C5 C4 C2 121.16(17) . . ?
C9 C4 C2 118.74(17) . . ?
C4 C5 C6 120.09(18) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 119.41(19) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C8 C7 C6 120.77(19) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C7 119.8(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C4 119.83(19) . . ?
C8 C9 H9 120.1 . . ?
C4 C9 H9 120.1 . . ?
C11 C10 C15 120.33(18) . . ?
C11 C10 C3 121.82(17) . . ?
C15 C10 C3 117.84(17) . . ?
C12 C11 C10 119.46(18) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 119.78(19) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C14 C13 C12 121.07(19) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C15 C14 C13 119.73(19) . . ?
C15 C14 H14 120.1 . . ?
C13 C14 H14 120.1 . . ?
C14 C15 C10 119.60(18) . . ?
C14 C15 H15 120.2 . . ?
C10 C15 H15 120.2 . . ?
C17 C16 C21 108.44(15) . . ?
C17 C16 P1 112.06(12) . . ?
C21 C16 P1 118.72(13) . . ?
C17 C16 H16 105.5 . . ?
C21 C16 H16 105.5 . . ?
P1 C16 H16 105.5 . . ?
C18 C17 C16 110.29(15) . . ?
C18 C17 H17A 109.6 . . ?
C16 C17 H17A 109.6 . . ?
C18 C17 H17B 109.6 . . ?
C16 C17 H17B 109.6 . . ?
H17A C17 H17B 108.1 . . ?
C19 C18 C17 110.20(17) . . ?
C19 C18 H18A 109.6 . . ?
C17 C18 H18A 109.6 . . ?
C19 C18 H18B 109.6 . . ?
C17 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C18 111.66(17) . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19B 109.3 . . ?
C18 C19 H19B 109.3 . . ?
H19A C19 H19B 108.0 . . ?
C19 C20 C21 112.96(16) . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C20 C21 C16 109.82(16) . . ?
C20 C21 H21A 109.7 . . ?
C16 C21 H21A 109.7 . . ?
C20 C21 H21B 109.7 . . ?
C16 C21 H21B 109.7 . . ?
H21A C21 H21B 108.2 . . ?
C23 C22 C27 110.97(17) . . ?
C23 C22 P1 108.61(13) . . ?
C27 C22 P1 114.26(12) . . ?
C23 C22 H22 107.6 . . ?
C27 C22 H22 107.6 . . ?
P1 C22 H22 107.6 . . ?
C22 C23 C24 111.93(17) . . ?
C22 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C22 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
C25 C24 C23 110.92(18) . . ?
C25 C24 H24A 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 108.0 . . ?
C26 C25 C24 111.03(18) . . ?
C26 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C25 C26 C27 111.33(19) . . ?
C25 C26 H26A 109.4 . . ?
C27 C26 H26A 109.4 . . ?
C25 C26 H26B 109.4 . . ?
C27 C26 H26B 109.4 . . ?
H26A C26 H26B 108.0 . . ?
C22 C27 C26 111.21(17) . . ?
C22 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
C22 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C29 C28 C33 110.53(16) . . ?
C29 C28 P1 115.81(12) . . ?
C33 C28 P1 114.19(13) . . ?
C29 C28 H28 105.0 . . ?
C33 C28 H28 105.0 . . ?
P1 C28 H28 105.0 . . ?
C28 C29 C30 108.93(16) . . ?
C28 C29 H29A 109.9 . . ?
C30 C29 H29A 109.9 . . ?
C28 C29 H29B 109.9 . . ?
C30 C29 H29B 109.9 . . ?
H29A C29 H29B 108.3 . . ?
C31 C30 C29 110.58(17) . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C32 C31 C30 111.47(17) . . ?
C32 C31 H31A 109.3 . . ?
C30 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
C33 C32 C31 111.77(16) . . ?
C33 C32 H32A 109.3 . . ?
C31 C32 H32A 109.3 . . ?
C33 C32 H32B 109.3 . . ?
C31 C32 H32B 109.3 . . ?
H32A C32 H32B 107.9 . . ?
C32 C33 C28 109.42(16) . . ?
C32 C33 H33A 109.8 . . ?
C28 C33 H33A 109.8 . . ?
C32 C33 H33B 109.8 . . ?
C28 C33 H33B 109.8 . . ?
H33A C33 H33B 108.2 . . ?
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 1.9347(18) . ?
Pd1 P1 2.2803(5) . ?
Pd1 Cl2 2.3566(5) . ?
Pd1 Cl1 2.3716(5) . ?
P1 C28 1.8334(18) . ?
P1 C22 1.8490(18) . ?
P1 C16 1.8515(18) . ?
C1 C3 1.393(3) . ?
C1 C2 1.399(2) . ?
C2 C3 1.358(3) . ?
C2 C4 1.444(3) . ?
C3 C10 1.436(3) . ?
C4 C5 1.390(3) . ?
C4 C9 1.402(3) . ?
C5 C6 1.393(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.391(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.389(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.385(3) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.395(3) . ?
C10 C15 1.405(3) . ?
C11 C12 1.387(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.390(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.383(3) . ?
C13 H13 0.9300 . ?
C14 C15 1.383(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.535(3) . ?
C16 C21 1.541(3) . ?
C16 H16 0.9800 . ?
C17 C18 1.530(3) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C19 1.527(3) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.525(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C21 1.534(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.529(3) . ?
C22 C27 1.534(3) . ?
C22 H22 0.9800 . ?
C23 C24 1.534(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.520(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.518(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.534(3) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 C29 1.531(3) . ?
C28 C33 1.541(3) . ?
C28 H28 0.9800 . ?
C29 C30 1.532(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C31 1.530(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.529(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.526(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
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 C28 132.16(8) . . . . ?
Cl2 Pd1 P1 C28 -46.45(7) . . . . ?
C1 Pd1 P1 C22 -110.45(8) . . . . ?
Cl2 Pd1 P1 C22 70.94(7) . . . . ?
C1 Pd1 P1 C16 8.25(8) . . . . ?
Cl2 Pd1 P1 C16 -170.36(6) . . . . ?
P1 Pd1 C1 C3 -101.6(2) . . . . ?
Cl1 Pd1 C1 C3 75.4(2) . . . . ?
P1 Pd1 C1 C2 119.1(3) . . . . ?
Cl1 Pd1 C1 C2 -63.8(3) . . . . ?
Pd1 C1 C2 C3 153.6(3) . . . . ?
C3 C1 C2 C4 -167.7(4) . . . . ?
Pd1 C1 C2 C4 -14.0(6) . . . . ?
C4 C2 C3 C1 168.3(3) . . . . ?
C1 C2 C3 C10 -172.5(4) . . . . ?
C4 C2 C3 C10 -4.2(6) . . . . ?
Pd1 C1 C3 C2 -159.5(3) . . . . ?
C2 C1 C3 C10 173.7(3) . . . . ?
Pd1 C1 C3 C10 14.2(5) . . . . ?
C3 C2 C4 C5 179.1(3) . . . . ?
C1 C2 C4 C5 -21.5(4) . . . . ?
C3 C2 C4 C9 -4.5(4) . . . . ?
C1 C2 C4 C9 154.8(3) . . . . ?
C9 C4 C5 C6 -0.9(3) . . . . ?
C2 C4 C5 C6 175.47(18) . . . . ?
C4 C5 C6 C7 -1.8(3) . . . . ?
C5 C6 C7 C8 2.5(3) . . . . ?
C6 C7 C8 C9 -0.5(3) . . . . ?
C7 C8 C9 C4 -2.2(3) . . . . ?
C5 C4 C9 C8 2.9(3) . . . . ?
C2 C4 C9 C8 -173.52(19) . . . . ?
C2 C3 C10 C11 -21.7(5) . . . . ?
C1 C3 C10 C11 170.1(3) . . . . ?
C2 C3 C10 C15 157.4(3) . . . . ?
C1 C3 C10 C15 -10.7(4) . . . . ?
C15 C10 C11 C12 0.7(3) . . . . ?
C3 C10 C11 C12 179.81(18) . . . . ?
C10 C11 C12 C13 -1.5(3) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
C12 C13 C14 C15 0.7(3) . . . . ?
C13 C14 C15 C10 -1.5(3) . . . . ?
C11 C10 C15 C14 0.8(3) . . . . ?
C3 C10 C15 C14 -178.34(18) . . . . ?
C28 P1 C16 C17 -55.48(15) . . . . ?
C22 P1 C16 C17 -169.79(13) . . . . ?
Pd1 P1 C16 C17 66.86(14) . . . . ?
C28 P1 C16 C21 72.19(16) . . . . ?
C22 P1 C16 C21 -42.12(16) . . . . ?
Pd1 P1 C16 C21 -165.47(12) . . . . ?
C21 C16 C17 C18 62.5(2) . . . . ?
P1 C16 C17 C18 -164.57(13) . . . . ?
C16 C17 C18 C19 -59.8(2) . . . . ?
C17 C18 C19 C20 53.8(2) . . . . ?
C18 C19 C20 C21 -52.2(2) . . . . ?
C19 C20 C21 C16 54.8(2) . . . . ?
C17 C16 C21 C20 -59.0(2) . . . . ?
P1 C16 C21 C20 171.69(14) . . . . ?
C28 P1 C22 C23 162.87(14) . . . . ?
C16 P1 C22 C23 -79.12(15) . . . . ?
Pd1 P1 C22 C23 43.99(15) . . . . ?
C28 P1 C22 C27 38.40(17) . . . . ?
C16 P1 C22 C27 156.41(15) . . . . ?
Pd1 P1 C22 C27 -80.47(15) . . . . ?
C27 C22 C23 C24 -54.1(2) . . . . ?
P1 C22 C23 C24 179.52(16) . . . . ?
C22 C23 C24 C25 55.3(3) . . . . ?
C23 C24 C25 C26 -56.3(3) . . . . ?
C24 C25 C26 C27 56.9(2) . . . . ?
C23 C22 C27 C26 54.1(2) . . . . ?
P1 C22 C27 C26 177.26(16) . . . . ?
C25 C26 C27 C22 -55.8(3) . . . . ?
C22 P1 C28 C29 59.02(16) . . . . ?
C16 P1 C28 C29 -54.57(17) . . . . ?
Pd1 P1 C28 C29 -179.22(13) . . . . ?
C22 P1 C28 C33 -170.86(14) . . . . ?
C16 P1 C28 C33 75.55(15) . . . . ?
Pd1 P1 C28 C33 -49.11(15) . . . . ?
C33 C28 C29 C30 60.9(2) . . . . ?
P1 C28 C29 C30 -167.30(14) . . . . ?
C28 C29 C30 C31 -58.7(2) . . . . ?
C29 C30 C31 C32 55.8(2) . . . . ?
C30 C31 C32 C33 -54.5(2) . . . . ?
C31 C32 C33 C28 55.5(2) . . . . ?
C29 C28 C33 C32 -59.2(2) . . . . ?
P1 C28 C33 C32 168.15(14) . . . . ?
