#------------------------------------------------------------------------------
#$Date: 2019-11-28 17:23:46 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244186 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/84/7238469.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_7238469
loop_
_publ_author_name
'Fernández-Anca, Damián'
'García-Seijo, M. Inés'
'García-Fernández, M. Esther'
_publ_section_title
;
 Transition of trigonal-bipyramidal to square-planar geometries by
 oxidation of a coordinated tripodal polyphosphine in Pd(ii) and Pt(ii)
 complexes
;
_journal_issue                   4
_journal_name_full               'RSC Adv.'
_journal_page_first              1404
_journal_paper_doi               10.1039/C1RA00897H
_journal_volume                  2
_journal_year                    2012
_chemical_formula_moiety         'C84 H84 Cl14 O4 P8 Pd1 Sn6'
_chemical_formula_sum            'C86 H90 Cl2 O12 P8 Pd'
_chemical_formula_weight         1740.64
_chemical_name_common            (Pd(P(PO)2)2)Cl2.2MeOH.6H2O
_chemical_name_systematic
;
[Pd(P(PO)2)2]Cl2.2MeOH.6H2O
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                105.495(7)
_cell_angle_beta                 98.909(7)
_cell_angle_gamma                102.948(7)
_cell_formula_units_Z            1
_cell_length_a                   11.808(6)
_cell_length_b                   13.975(7)
_cell_length_c                   15.675(7)
_cell_measurement_reflns_used    938
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.84
_cell_measurement_theta_min      2.77
_cell_volume                     2365(2)
_computing_cell_refinement       'BRUKER Smart'
_computing_data_collection       'BRUKER Smart'
_computing_data_reduction        'BRUKER Shelxtl'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, =999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_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  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0383
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            25012
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.441
_exptl_absorpt_correction_T_max  0.9131
_exptl_absorpt_correction_T_min  0.8574
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             902
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.686
_refine_diff_density_min         -1.268
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     489
_refine_ls_number_reflns         9623
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1384P)²+4.2383P] where ==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2029
_refine_ls_wR_factor_ref         0.2402
_reflns_number_gt                7033
_reflns_number_total             9623
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ra00897h.txt
_cod_data_source_block           PdOCl13
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2364.9(19)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7238469
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
Pd1 Pd 0.0000 0.0000 0.0000 0.03211(18) Uani 1 2 d S
P2 P -0.12075(11) 0.08161(10) 0.08120(8) 0.0334(3) Uani 1 1 d .
P1 P -0.09600(10) 0.04486(9) -0.11956(8) 0.0326(3) Uani 1 1 d .
P3 P -0.41746(14) -0.19828(12) -0.29486(11) 0.0519(4) Uani 1 1 d .
P4 P 0.0631(2) 0.25172(14) -0.27093(12) 0.0694(5) Uani 1 1 d .
01 O -0.4621(5) -0.1193(4) -0.3261(4) 0.0783(14) Uiso 1 1 d .
C7 C -0.0669(4) 0.1491(4) 0.2026(3) 0.0407(11) Uani 1 1 d .
O2 O 0.1393(7) 0.3405(5) -0.1926(4) 0.115(3) Uani 1 1 d .
C13 C -0.2665(4) -0.0027(4) 0.0733(3) 0.0393(11) Uani 1 1 d .
C5 C 0.0097(5) 0.1296(4) -0.1608(4) 0.0427(11) Uani 1 1 d .
H5A H 0.0536 0.1908 -0.1102 0.051 Uiso 1 1 calc R
H5B H 0.0668 0.0938 -0.1815 0.051 Uiso 1 1 calc R
C3 C -0.1923(5) -0.0572(4) -0.2219(3) 0.0409(11) Uani 1 1 d .
H3A H -0.2335 -0.0255 -0.2602 0.049 Uiso 1 1 calc R
H3B H -0.1425 -0.0912 -0.2559 0.049 Uiso 1 1 calc R
C1 C -0.1954(5) 0.1209(4) -0.0758(4) 0.0439(12) Uani 1 1 d .
H1A H -0.2001 0.1711 -0.1077 0.053 Uiso 1 1 calc R
H1B H -0.2750 0.0753 -0.0873 0.053 Uiso 1 1 calc R
C18 C -0.2916(5) -0.1093(4) 0.0394(4) 0.0480(12) Uani 1 1 d .
H18 H -0.2362 -0.1393 0.0149 0.058 Uiso 1 1 calc R
C12 C -0.1052(5) 0.1039(5) 0.2658(4) 0.0508(13) Uani 1 1 d .
H12 H -0.1623 0.0400 0.2462 0.061 Uiso 1 1 calc R
C4 C -0.2856(5) -0.1393(4) -0.2014(4) 0.0446(12) Uani 1 1 d .
H4A H -0.3090 -0.1073 -0.1465 0.053 Uiso 1 1 calc R
H4B H -0.2502 -0.1925 -0.1907 0.053 Uiso 1 1 calc R
C2 C -0.1500(5) 0.1768(4) 0.0256(3) 0.0428(11) Uani 1 1 d .
H2A H -0.2092 0.2072 0.0496 0.051 Uiso 1 1 calc R
H2B H -0.0773 0.2315 0.0368 0.051 Uiso 1 1 calc R
C25 C -0.3823(6) -0.2900(6) -0.3863(4) 0.0637(17) Uani 1 1 d .
C8 C 0.0177(5) 0.2452(5) 0.2331(4) 0.0515(13) Uani 1 1 d .
H8 H 0.0453 0.2765 0.1919 0.062 Uiso 1 1 calc R
C34 C -0.145(2) 0.3721(15) -0.4710(11) 0.171(10) Uani 1 1 d .
H34 H -0.1853 0.3976 -0.5116 0.205 Uiso 1 1 calc R
C19 C -0.5277(5) -0.2729(5) -0.2522(5) 0.0572(15) Uani 1 1 d .
C17 C -0.4002(6) -0.1709(5) 0.0422(5) 0.0656(17) Uani 1 1 d .
H17 H -0.4179 -0.2425 0.0188 0.079 Uiso 1 1 calc R
C11 C -0.0585(7) 0.1537(7) 0.3583(4) 0.073(2) Uani 1 1 d .
H11 H -0.0842 0.1223 0.3999 0.088 Uiso 1 1 calc R
C14 C -0.3507(5) 0.0404(5) 0.1088(5) 0.0602(16) Uani 1 1 d .
H14 H -0.3361 0.1118 0.1292 0.072 Uiso 1 1 calc R
C9 C 0.0606(6) 0.2940(6) 0.3270(5) 0.071(2) Uani 1 1 d .
H9 H 0.1150 0.3593 0.3482 0.085 Uiso 1 1 calc R
C6 C -0.0473(6) 0.1637(5) -0.2382(4) 0.0562(15) Uani 1 1 d .
H6A H -0.1066 0.1974 -0.2190 0.067 Uiso 1 1 calc R
H6B H -0.0877 0.1032 -0.2905 0.067 Uiso 1 1 calc R
C31 C -0.0212(10) 0.2932(6) -0.3535(5) 0.080(3) Uani 1 1 d .
C20 C -0.6467(6) -0.2785(6) -0.2826(6) 0.081(2) Uani 1 1 d .
H20 H -0.6674 -0.2435 -0.3228 0.098 Uiso 1 1 calc R
C37 C 0.1521(7) 0.1786(6) -0.3281(5) 0.0682(19) Uani 1 1 d .
C21 C -0.7350(8) -0.3365(8) -0.2527(10) 0.111(4) Uani 1 1 d .
H21 H -0.8146 -0.3399 -0.2728 0.133 Uiso 1 1 calc R
C38 C 0.1175(8) 0.1219(6) -0.4200(5) 0.077(2) Uani 1 1 d .
H38 H 0.0455 0.1213 -0.4543 0.093 Uiso 1 1 calc R
C16 C -0.4822(6) -0.1264(7) 0.0797(6) 0.076(2) Uani 1 1 d .
H16 H -0.5549 -0.1681 0.0810 0.091 Uiso 1 1 calc R
C10 C 0.0234(7) 0.2466(7) 0.3886(5) 0.078(2) Uani 1 1 d .
H10 H 0.0548 0.2786 0.4506 0.093 Uiso 1 1 calc R
C26 C -0.3726(7) -0.3873(6) -0.3802(6) 0.075(2) Uani 1 1 d .
H26 H -0.3815 -0.4042 -0.3277 0.090 Uiso 1 1 calc R
C30 C -0.3690(10) -0.2656(8) -0.4625(6) 0.100(3) Uani 1 1 d .
H30 H -0.3742 -0.2013 -0.4661 0.120 Uiso 1 1 calc R
C15 C -0.4570(6) -0.0227(7) 0.1142(6) 0.076(2) Uani 1 1 d .
H15 H -0.5107 0.0068 0.1417 0.092 Uiso 1 1 calc R
C24 C -0.4995(7) -0.3277(7) -0.1937(6) 0.079(2) Uani 1 1 d .
H24 H -0.4205 -0.3265 -0.1745 0.095 Uiso 1 1 calc R
C22 C -0.7055(11) -0.3887(10) -0.1937(9) 0.126(5) Uani 1 1 d .
H22 H -0.7652 -0.4272 -0.1742 0.152 Uiso 1 1 calc R
C42 C 0.2588(8) 0.1773(9) -0.2787(7) 0.100(3) Uani 1 1 d .
H42 H 0.2841 0.2153 -0.2173 0.120 Uiso 1 1 calc R
C32 C -0.1329(10) 0.2370(8) -0.4067(6) 0.094(3) Uani 1 1 d .
H32 H -0.1674 0.1716 -0.4037 0.112 Uiso 1 1 calc R
C28 C -0.3388(9) -0.4307(11) -0.5303(8) 0.118(4) Uani 1 1 d .
H28 H -0.3251 -0.4776 -0.5794 0.142 Uiso 1 1 calc R
C27 C -0.3500(8) -0.4578(8) -0.4523(7) 0.097(3) Uani 1 1 d .
H27 H -0.3425 -0.5214 -0.4484 0.117 Uiso 1 1 calc R
C39 C 0.1895(9) 0.0656(7) -0.4616(7) 0.093(3) Uani 1 1 d .
H39 H 0.1658 0.0282 -0.5232 0.112 Uiso 1 1 calc R
C33 C -0.1946(13) 0.2776(12) -0.4652(7) 0.133(5) Uani 1 1 d .
H33 H -0.2704 0.2396 -0.5003 0.159 Uiso 1 1 calc R
C29 C -0.3475(11) -0.3362(11) -0.5365(7) 0.124(4) Uani 1 1 d .
H29 H -0.3393 -0.3192 -0.5890 0.148 Uiso 1 1 calc R
C23 C -0.5897(10) -0.3846(8) -0.1636(7) 0.109(3) Uani 1 1 d .
H23 H -0.5703 -0.4195 -0.1230 0.131 Uiso 1 1 calc R
C36 C 0.0304(14) 0.3918(7) -0.3578(7) 0.122(4) Uani 1 1 d .
H36 H 0.1056 0.4310 -0.3223 0.147 Uiso 1 1 calc R
C40 C 0.2968(10) 0.0662(10) -0.4098(9) 0.111(3) Uani 1 1 d .
H40 H 0.3458 0.0300 -0.4370 0.133 Uiso 1 1 calc R
C41 C 0.3296(9) 0.1192(11) -0.3202(9) 0.118(4) Uani 1 1 d .
H41 H 0.3999 0.1173 -0.2855 0.142 Uiso 1 1 calc R
C35 C -0.036(2) 0.4300(10) -0.4182(10) 0.170(10) Uani 1 1 d .
H35 H -0.0040 0.4958 -0.4215 0.204 Uiso 1 1 calc R
Cl1 Cl 0.81998(19) 0.69114(18) 0.92128(14) 0.0812(6) Uani 1 1 d .
O3 O 0.6491(9) 0.0586(7) 0.6368(6) 0.139(3) Uani 1 1 d .
O5 O 0.3356(15) 0.4033(11) 0.9521(8) 0.249(8) Uani 1 1 d .
C50 C 0.6997(10) 0.3489(6) 0.8077(8) 0.113(4) Uani 1 1 d .
H50A H 0.6945 0.3764 0.8696 0.170 Uiso 1 1 calc R
H50B H 0.6417 0.3656 0.7682 0.170 Uiso 1 1 calc R
H50C H 0.7782 0.3786 0.8012 0.170 Uiso 1 1 calc R
O50 O 0.6762(10) 0.2371(7) 0.7835(8) 0.167(4) Uani 1 1 d .
04 O -0.007(2) 0.3914(12) -0.0359(12) 0.302(10) Uani 1 1 d .
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'
O O 0.0106 0.0060 '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
P2 Pd1 P2 180.00(8) 2 .
P2 Pd1 P1 83.67(5) 2 2
P2 Pd1 P1 96.33(5) . 2
P2 Pd1 P1 96.33(5) 2 .
P2 Pd1 P1 83.67(5) . .
P1 Pd1 P1 180.00(5) 2 .
C13 P2 C7 103.2(2) . .
C13 P2 C2 105.8(2) . .
C7 P2 C2 107.5(2) . .
C13 P2 Pd1 114.53(17) . .
C7 P2 Pd1 119.96(16) . .
C2 P2 Pd1 104.85(17) . .
C5 P1 C3 105.7(2) . .
C5 P1 C1 105.8(3) . .
C3 P1 C1 104.3(2) . .
C5 P1 Pd1 112.05(17) . .
C3 P1 Pd1 119.82(17) . .
C1 P1 Pd1 108.16(17) . .
01 P3 C19 111.3(3) . .
01 P3 C25 112.1(3) . .
C19 P3 C25 106.6(3) . .
01 P3 C4 111.8(3) . .
C19 P3 C4 106.0(3) . .
C25 P3 C4 108.8(3) . .
O2 P4 C37 110.9(4) . .
O2 P4 C31 111.8(4) . .
C37 P4 C31 107.7(3) . .
O2 P4 C6 112.9(3) . .
C37 P4 C6 107.8(3) . .
C31 P4 C6 105.4(4) . .
C12 C7 C8 119.2(5) . .
C12 C7 P2 120.8(4) . .
C8 C7 P2 119.9(4) . .
C18 C13 C14 119.3(5) . .
C18 C13 P2 121.4(4) . .
C14 C13 P2 119.1(4) . .
C6 C5 P1 114.9(4) . .
C6 C5 H5A 108.5 . .
P1 C5 H5A 108.5 . .
C6 C5 H5B 108.5 . .
P1 C5 H5B 108.5 . .
H5A C5 H5B 107.5 . .
C4 C3 P1 113.7(4) . .
C4 C3 H3A 108.8 . .
P1 C3 H3A 108.8 . .
C4 C3 H3B 108.8 . .
P1 C3 H3B 108.8 . .
H3A C3 H3B 107.7 . .
C2 C1 P1 111.0(3) . .
C2 C1 H1A 109.4 . .
P1 C1 H1A 109.4 . .
C2 C1 H1B 109.4 . .
P1 C1 H1B 109.4 . .
H1A C1 H1B 108.0 . .
C13 C18 C17 119.4(6) . .
C13 C18 H18 120.3 . .
C17 C18 H18 120.3 . .
C7 C12 C11 120.2(6) . .
C7 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C3 C4 P3 111.6(4) . .
C3 C4 H4A 109.3 . .
P3 C4 H4A 109.3 . .
C3 C4 H4B 109.3 . .
P3 C4 H4B 109.3 . .
H4A C4 H4B 108.0 . .
C1 C2 P2 107.9(4) . .
C1 C2 H2A 110.1 . .
P2 C2 H2A 110.1 . .
C1 C2 H2B 110.1 . .
P2 C2 H2B 110.1 . .
H2A C2 H2B 108.4 . .
C30 C25 C26 119.6(8) . .
C30 C25 P3 118.9(7) . .
C26 C25 P3 121.4(6) . .
C7 C8 C9 118.8(6) . .
C7 C8 H8 120.6 . .
C9 C8 H8 120.6 . .
C33 C34 C35 120.6(13) . .
C33 C34 H34 119.7 . .
C35 C34 H34 119.7 . .
C24 C19 C20 118.9(7) . .
C24 C19 P3 123.2(5) . .
C20 C19 P3 117.8(6) . .
C16 C17 C18 120.4(6) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
C10 C11 C12 121.1(7) . .
C10 C11 H11 119.5 . .
C12 C11 H11 119.5 . .
C13 C14 C15 120.4(6) . .
C13 C14 H14 119.8 . .
C15 C14 H14 119.8 . .
C10 C9 C8 121.0(7) . .
C10 C9 H9 119.5 . .
C8 C9 H9 119.5 . .
C5 C6 P4 111.8(4) . .
C5 C6 H6A 109.3 . .
P4 C6 H6A 109.3 . .
C5 C6 H6B 109.3 . .
P4 C6 H6B 109.3 . .
H6A C6 H6B 107.9 . .
C32 C31 C36 119.8(9) . .
C32 C31 P4 124.2(6) . .
C36 C31 P4 115.9(9) . .
C19 C20 C21 119.8(10) . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C42 C37 C38 118.3(9) . .
C42 C37 P4 118.8(7) . .
C38 C37 P4 122.9(6) . .
C22 C21 C20 120.6(9) . .
C22 C21 H21 119.7 . .
C20 C21 H21 119.7 . .
C37 C38 C39 120.9(8) . .
C37 C38 H38 119.5 . .
C39 C38 H38 119.5 . .
C15 C16 C17 120.2(6) . .
C15 C16 H16 119.9 . .
C17 C16 H16 119.9 . .
C11 C10 C9 119.6(6) . .
C11 C10 H10 120.2 . .
C9 C10 H10 120.2 . .
C27 C26 C25 120.4(9) . .
C27 C26 H26 119.8 . .
C25 C26 H26 119.8 . .
C25 C30 C29 120.8(10) . .
C25 C30 H30 119.6 . .
C29 C30 H30 119.6 . .
C16 C15 C14 120.2(7) . .
C16 C15 H15 119.9 . .
C14 C15 H15 119.9 . .
C19 C24 C23 120.3(8) . .
C19 C24 H24 119.9 . .
C23 C24 H24 119.9 . .
C23 C22 C21 120.5(10) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C37 C42 C41 120.7(10) . .
C37 C42 H42 119.7 . .
C41 C42 H42 119.7 . .
C31 C32 C33 120.3(11) . .
C31 C32 H32 119.8 . .
C33 C32 H32 119.8 . .
C29 C28 C27 121.4(10) . .
C29 C28 H28 119.3 . .
C27 C28 H28 119.3 . .
C28 C27 C26 118.4(10) . .
C28 C27 H27 120.8 . .
C26 C27 H27 120.8 . .
C40 C39 C38 119.3(10) . .
C40 C39 H39 120.3 . .
C38 C39 H39 120.3 . .
C34 C33 C32 120.4(15) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C28 C29 C30 119.3(10) . .
C28 C29 H29 120.3 . .
C30 C29 H29 120.3 . .
C22 C23 C24 119.9(11) . .
C22 C23 H23 120.0 . .
C24 C23 H23 120.0 . .
C31 C36 C35 117.9(14) . .
C31 C36 H36 121.1 . .
C35 C36 H36 121.1 . .
C41 C40 C39 120.0(11) . .
C41 C40 H40 120.0 . .
C39 C40 H40 120.0 . .
C40 C41 C42 120.8(10) . .
C40 C41 H41 119.6 . .
C42 C41 H41 119.6 . .
C34 C35 C36 121.0(13) . .
C34 C35 H35 119.5 . .
C36 C35 H35 119.5 . .
O50 C50 H50A 109.5 . .
O50 C50 H50B 109.5 . .
H50A C50 H50B 109.5 . .
O50 C50 H50C 109.5 . .
H50A C50 H50C 109.5 . .
H50B C50 H50C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 P2 2.3386(14) 2
Pd1 P2 2.3386(14) .
Pd1 P1 2.3406(13) 2
Pd1 P1 2.3406(13) .
P2 C13 1.820(5) .
P2 C7 1.821(5) .
P2 C2 1.838(5) .
P1 C5 1.837(5) .
P1 C3 1.841(5) .
P1 C1 1.842(5) .
P3 01 1.485(6) .
P3 C19 1.806(7) .
P3 C25 1.819(7) .
P3 C4 1.823(5) .
P4 O2 1.484(6) .
P4 C37 1.799(9) .
P4 C31 1.807(9) .
P4 C6 1.817(6) .
C7 C12 1.389(8) .
C7 C8 1.392(8) .
C13 C18 1.386(8) .
C13 C14 1.386(8) .
C5 C6 1.534(7) .
C5 H5A 0.9700 .
C5 H5B 0.9700 .
C3 C4 1.541(7) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C1 C2 1.520(7) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C18 C17 1.389(9) .
C18 H18 0.9300 .
C12 C11 1.389(9) .
C12 H12 0.9300 .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C25 C30 1.349(11) .
C25 C26 1.417(11) .
C8 C9 1.403(9) .
C8 H8 0.9300 .
C34 C33 1.35(2) .
C34 C35 1.36(3) .
C34 H34 0.9300 .
C19 C24 1.390(11) .
C19 C20 1.390(9) .
C17 C16 1.387(11) .
C17 H17 0.9300 .
C11 C10 1.346(11) .
C11 H11 0.9300 .
C14 C15 1.391(10) .
C14 H14 0.9300 .
C9 C10 1.381(11) .
C9 H9 0.9300 .
C6 H6A 0.9700 .
C6 H6B 0.9700 .
C31 C32 1.377(13) .
C31 C36 1.400(11) .
C20 C21 1.393(15) .
C20 H20 0.9300 .
C37 C42 1.379(12) .
C37 C38 1.390(10) .
C21 C22 1.373(17) .
C21 H21 0.9300 .
C38 C39 1.402(12) .
C38 H38 0.9300 .
C16 C15 1.348(11) .
C16 H16 0.9300 .
C10 H10 0.9300 .
C26 C27 1.391(12) .
C26 H26 0.9300 .
C30 C29 1.405(15) .
C30 H30 0.9300 .
C15 H15 0.9300 .
C24 C23 1.403(11) .
C24 H24 0.9300 .
C22 C23 1.358(16) .
C22 H22 0.9300 .
C42 C41 1.404(15) .
C42 H42 0.9300 .
C32 C33 1.396(12) .
C32 H32 0.9300 .
C28 C29 1.375(18) .
C28 C27 1.389(16) .
C28 H28 0.9300 .
C27 H27 0.9300 .
C39 C40 1.392(15) .
C39 H39 0.9300 .
C33 H33 0.9300 .
C29 H29 0.9300 .
C23 H23 0.9300 .
C36 C35 1.42(2) .
C36 H36 0.9300 .
C40 C41 1.349(16) .
C40 H40 0.9300 .
C41 H41 0.9300 .
C35 H35 0.9300 .
C50 O50 1.456(11) .
C50 H50A 0.9600 .
C50 H50B 0.9600 .
C50 H50C 0.9600 .
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
P2 Pd1 P2 C13 97(100) 2
P1 Pd1 P2 C13 -91.49(18) 2
P1 Pd1 P2 C13 88.51(18) .
P2 Pd1 P2 C7 -139(100) 2
P1 Pd1 P2 C7 32.1(2) 2
P1 Pd1 P2 C7 -147.9(2) .
P2 Pd1 P2 C2 -18(100) 2
P1 Pd1 P2 C2 152.96(19) 2
P1 Pd1 P2 C2 -27.04(19) .
P2 Pd1 P1 C5 -60.2(2) 2
P2 Pd1 P1 C5 119.8(2) .
P1 Pd1 P1 C5 -26(100) 2
P2 Pd1 P1 C3 64.4(2) 2
P2 Pd1 P1 C3 -115.6(2) .
P1 Pd1 P1 C3 99(100) 2
P2 Pd1 P1 C1 -176.40(19) 2
P2 Pd1 P1 C1 3.60(19) .
P1 Pd1 P1 C1 -142(100) 2
C13 P2 C7 C12 27.2(5) .
C2 P2 C7 C12 138.9(5) .
Pd1 P2 C7 C12 -101.6(4) .
C13 P2 C7 C8 -155.7(4) .
C2 P2 C7 C8 -44.1(5) .
Pd1 P2 C7 C8 75.4(5) .
C7 P2 C13 C18 -118.5(5) .
C2 P2 C13 C18 128.6(4) .
Pd1 P2 C13 C18 13.7(5) .
C7 P2 C13 C14 56.2(5) .
C2 P2 C13 C14 -56.6(5) .
Pd1 P2 C13 C14 -171.6(4) .
C3 P1 C5 C6 48.9(5) .
C1 P1 C5 C6 -61.4(5) .
Pd1 P1 C5 C6 -179.0(4) .
C5 P1 C3 C4 178.0(4) .
C1 P1 C3 C4 -70.7(4) .
Pd1 P1 C3 C4 50.4(4) .
C5 P1 C1 C2 -93.3(4) .
C3 P1 C1 C2 155.5(4) .
Pd1 P1 C1 C2 26.9(4) .
C14 C13 C18 C17 -0.5(9) .
P2 C13 C18 C17 174.2(5) .
C8 C7 C12 C11 -0.7(9) .
P2 C7 C12 C11 176.4(5) .
P1 C3 C4 P3 152.6(3) .
01 P3 C4 C3 -48.0(5) .
C19 P3 C4 C3 -169.4(4) .
C25 P3 C4 C3 76.3(5) .
P1 C1 C2 P2 -50.6(4) .
C13 P2 C2 C1 -70.0(4) .
C7 P2 C2 C1 -179.8(4) .
Pd1 P2 C2 C1 51.5(4) .
01 P3 C25 C30 16.8(8) .
C19 P3 C25 C30 138.7(7) .
C4 P3 C25 C30 -107.4(7) .
01 P3 C25 C26 -161.1(6) .
C19 P3 C25 C26 -39.1(6) .
C4 P3 C25 C26 74.8(6) .
C12 C7 C8 C9 -0.8(8) .
P2 C7 C8 C9 -177.9(5) .
01 P3 C19 C24 -159.0(6) .
C25 P3 C19 C24 78.5(7) .
C4 P3 C19 C24 -37.3(7) .
01 P3 C19 C20 23.5(6) .
C25 P3 C19 C20 -99.0(6) .
C4 P3 C19 C20 145.2(5) .
C13 C18 C17 C16 -0.8(10) .
C7 C12 C11 C10 0.7(11) .
C18 C13 C14 C15 2.9(10) .
P2 C13 C14 C15 -171.9(6) .
C7 C8 C9 C10 2.4(10) .
P1 C5 C6 P4 177.4(3) .
O2 P4 C6 C5 -52.0(6) .
C37 P4 C6 C5 70.9(5) .
C31 P4 C6 C5 -174.3(5) .
O2 P4 C31 C32 -148.1(7) .
C37 P4 C31 C32 89.8(8) .
C6 P4 C31 C32 -25.1(8) .
O2 P4 C31 C36 28.1(8) .
C37 P4 C31 C36 -94.0(7) .
C6 P4 C31 C36 151.1(7) .
C24 C19 C20 C21 1.3(11) .
P3 C19 C20 C21 179.0(6) .
O2 P4 C37 C42 28.7(7) .
C31 P4 C37 C42 151.3(7) .
C6 P4 C37 C42 -95.4(7) .
O2 P4 C37 C38 -152.3(6) .
C31 P4 C37 C38 -29.6(7) .
C6 P4 C37 C38 83.7(6) .
C19 C20 C21 C22 -0.3(14) .
C42 C37 C38 C39 -0.6(11) .
P4 C37 C38 C39 -179.7(6) .
C18 C17 C16 C15 -0.4(12) .
C12 C11 C10 C9 0.9(12) .
C8 C9 C10 C11 -2.4(12) .
C30 C25 C26 C27 -0.2(11) .
P3 C25 C26 C27 177.6(6) .
C26 C25 C30 C29 0.9(14) .
P3 C25 C30 C29 -176.9(8) .
C17 C16 C15 C14 2.8(13) .
C13 C14 C15 C16 -4.2(12) .
C20 C19 C24 C23 -2.2(12) .
P3 C19 C24 C23 -179.6(7) .
C20 C21 C22 C23 0.0(17) .
C38 C37 C42 C41 -0.7(13) .
P4 C37 C42 C41 178.5(8) .
C36 C31 C32 C33 0.3(13) .
P4 C31 C32 C33 176.4(7) .
C29 C28 C27 C26 1.1(15) .
C25 C26 C27 C28 -0.8(12) .
C37 C38 C39 C40 0.4(13) .
C35 C34 C33 C32 -2(2) .
C31 C32 C33 C34 0.9(15) .
C27 C28 C29 C30 -0.4(17) .
C25 C30 C29 C28 -0.6(17) .
C21 C22 C23 C24 -0.8(17) .
C19 C24 C23 C22 1.9(15) .
C32 C31 C36 C35 -0.1(14) .
P4 C31 C36 C35 -176.5(8) .
C38 C39 C40 C41 1.1(15) .
C39 C40 C41 C42 -2.3(17) .
C37 C42 C41 C40 2.2(16) .
C33 C34 C35 C36 2(3) .
C31 C36 C35 C34 -1(2) .
