#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:05:59 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179775 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/71/7007170.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_7007170
loop_
_publ_author_name
'Bellabarba, Ronan M.'
'Hammond, Colin'
'Forman, Grant S.'
'Tooze, Robert P.'
'Slawin, Alexandra M. Z.'
_publ_section_title
;
 1,8-Dimethylnaphthalene-bridged diphosphine ligands: synthesis and
 structural comparison of their palladium complexes.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2444
_journal_page_last               2449
_journal_paper_doi               10.1039/b600837b
_journal_year                    2006
_chemical_formula_moiety         'C53 H44 O1 P2 Pd.C4 H10 O1'
_chemical_formula_sum            'C57 H54 O2 P2 Pd'
_chemical_formula_weight         939.34
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 109.030(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.479(8)
_cell_length_b                   17.557(9)
_cell_length_c                   20.690(11)
_cell_measurement_reflns_used    7533
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      25.3491
_cell_measurement_theta_min      1.9752
_cell_volume                     4629(4)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 0.83
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0461
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31314
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.513
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8453
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.1500
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.1500
_refine_diff_density_max         2.045
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       -
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    idealised
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         8331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0652P)²+11.6717P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1450
_reflns_number_gt                7178
_reflns_number_total             8331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b600837b.txt
_cod_data_source_block           sasol48
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7007170
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Pd1 Pd 0.23848(2) 0.181739(16) 0.832875(14) 0.02014(11) Uani 1 1 d . . .
P1 P 0.20470(8) 0.06046(5) 0.79022(5) 0.0221(2) Uani 1 1 d . . .
C1 C 0.2918(3) -0.0174(2) 0.8369(2) 0.0250(8) Uani 1 1 d . . .
H1A H 0.2870 -0.0217 0.8835 0.030 Uiso 1 1 calc R . .
H1B H 0.2681 -0.0663 0.8129 0.030 Uiso 1 1 calc R . .
C2 C 0.4041(3) -0.0032(2) 0.8417(2) 0.0244(8) Uani 1 1 d . . .
C3 C 0.4340(3) -0.0381(2) 0.7912(2) 0.0324(10) Uani 1 1 d . . .
H3A H 0.3865 -0.0728 0.7614 0.039 Uiso 1 1 calc R . .
C4 C 0.5301(3) -0.0251(3) 0.7819(2) 0.0370(10) Uani 1 1 d . . .
H4A H 0.5475 -0.0507 0.7466 0.044 Uiso 1 1 calc R . .
C5 C 0.5987(3) 0.0244(3) 0.8235(2) 0.0343(10) Uani 1 1 d . . .
H5A H 0.6624 0.0361 0.8153 0.041 Uiso 1 1 calc R . .
C6 C 0.5763(3) 0.0586(2) 0.8787(2) 0.0261(9) Uani 1 1 d . . .
C7 C 0.6561(3) 0.1041(2) 0.9237(2) 0.0318(9) Uani 1 1 d . . .
H7A H 0.7184 0.1148 0.9134 0.038 Uiso 1 1 calc R . .
C8 C 0.6431(3) 0.1326(2) 0.9816(2) 0.0335(10) Uani 1 1 d . . .
H8A H 0.6974 0.1616 1.0128 0.040 Uiso 1 1 calc R . .
C9 C 0.5499(3) 0.1189(2) 0.9952(2) 0.0271(9) Uani 1 1 d . . .
H9A H 0.5427 0.1385 1.0362 0.032 Uiso 1 1 calc R . .
C10 C 0.4680(3) 0.0783(2) 0.95179(19) 0.0241(8) Uani 1 1 d . . .
C11 C 0.4787(3) 0.0456(2) 0.89043(19) 0.0228(8) Uani 1 1 d . . .
C12 C 0.3742(3) 0.0714(2) 0.9757(2) 0.0253(8) Uani 1 1 d . . .
H12A H 0.3983 0.0686 1.0262 0.030 Uiso 1 1 calc R . .
H12B H 0.3362 0.0237 0.9575 0.030 Uiso 1 1 calc R . .
P12 P 0.28398(8) 0.15341(6) 0.94712(5) 0.0216(2) Uani 1 1 d . . .
C13 C 0.0763(3) 0.0316(2) 0.7929(2) 0.0269(9) Uani 1 1 d . . .
C14 C 0.0481(4) -0.0447(3) 0.7953(2) 0.0357(10) Uani 1 1 d . . .
H14A H 0.0988 -0.0837 0.8000 0.043 Uiso 1 1 calc R . .
C15 C -0.0534(4) -0.0635(3) 0.7908(3) 0.0413(11) Uani 1 1 d . . .
H15A H -0.0726 -0.1155 0.7916 0.050 Uiso 1 1 calc R . .
C16 C -0.1273(4) -0.0069(3) 0.7850(3) 0.0414(11) Uani 1 1 d . . .
H16A H -0.1973 -0.0200 0.7813 0.050 Uiso 1 1 calc R . .
C17 C -0.0992(3) 0.0683(3) 0.7848(2) 0.0359(10) Uani 1 1 d . . .
H17A H -0.1497 0.1071 0.7819 0.043 Uiso 1 1 calc R . .
C18 C 0.0020(3) 0.0879(2) 0.7888(2) 0.0303(9) Uani 1 1 d . . .
H18A H 0.0207 0.1401 0.7886 0.036 Uiso 1 1 calc R . .
C19 C 0.1947(3) 0.0394(2) 0.7016(2) 0.0275(9) Uani 1 1 d . . .
C20 C 0.2676(4) 0.0700(2) 0.6758(2) 0.0350(10) Uani 1 1 d . . .
H20A H 0.3232 0.1000 0.7044 0.042 Uiso 1 1 calc R . .
C21 C 0.2607(4) 0.0573(3) 0.6074(2) 0.0422(12) Uani 1 1 d . . .
H21A H 0.3115 0.0785 0.5898 0.051 Uiso 1 1 calc R . .
C22 C 0.1794(4) 0.0138(3) 0.5660(2) 0.0463(13) Uani 1 1 d . . .
H22A H 0.1738 0.0050 0.5196 0.056 Uiso 1 1 calc R . .
C23 C 0.1073(4) -0.0167(3) 0.5918(2) 0.0429(12) Uani 1 1 d . . .
H23A H 0.0518 -0.0468 0.5632 0.052 Uiso 1 1 calc R . .
C24 C 0.1135(4) -0.0045(2) 0.6584(2) 0.0346(10) Uani 1 1 d . . .
H24A H 0.0622 -0.0260 0.6754 0.041 Uiso 1 1 calc R . .
C25 C 0.3586(3) 0.2238(2) 1.0094(2) 0.0245(8) Uani 1 1 d . . .
C26 C 0.3678(3) 0.2193(3) 1.0779(2) 0.0343(10) Uani 1 1 d . . .
H26A H 0.3269 0.1833 1.0925 0.041 Uiso 1 1 calc R . .
C27 C 0.4361(4) 0.2670(3) 1.1258(2) 0.0412(11) Uani 1 1 d . . .
H27A H 0.4428 0.2632 1.1728 0.049 Uiso 1 1 calc R . .
C28 C 0.4938(4) 0.3196(3) 1.1041(3) 0.0395(12) Uani 1 1 d . . .
H28A H 0.5399 0.3529 1.1364 0.047 Uiso 1 1 calc R . .
C29 C 0.4855(3) 0.3248(2) 1.0362(2) 0.0356(11) Uani 1 1 d . . .
H29A H 0.5260 0.3613 1.0219 0.043 Uiso 1 1 calc R . .
C30 C 0.4187(3) 0.2771(2) 0.9892(2) 0.0284(9) Uani 1 1 d . . .
H30A H 0.4136 0.2807 0.9424 0.034 Uiso 1 1 calc R . .
C31 C 0.1746(3) 0.1308(2) 0.9772(2) 0.0262(8) Uani 1 1 d . . .
C32 C 0.1787(4) 0.0759(3) 1.0266(2) 0.0385(11) Uani 1 1 d . . .
H32A H 0.2405 0.0462 1.0453 0.046 Uiso 1 1 calc R . .
C33 C 0.0942(4) 0.0642(3) 1.0485(3) 0.0510(13) Uani 1 1 d . . .
H33A H 0.0977 0.0262 1.0819 0.061 Uiso 1 1 calc R . .
C34 C 0.0044(4) 0.1070(3) 1.0227(3) 0.0515(13) Uani 1 1 d . . .
H34A H -0.0532 0.0994 1.0390 0.062 Uiso 1 1 calc R . .
C35 C -0.0013(4) 0.1605(3) 0.9734(3) 0.0442(12) Uani 1 1 d . . .
H35A H -0.0634 0.1899 0.9551 0.053 Uiso 1 1 calc R . .
C36 C 0.0827(3) 0.1718(2) 0.9503(2) 0.0310(9) Uani 1 1 d . . .
H36A H 0.0773 0.2083 0.9154 0.037 Uiso 1 1 calc R . .
O37 O 0.0437(2) 0.30188(17) 0.80102(15) 0.0305(6) Uani 1 1 d . . .
C37 C 0.1353(3) 0.3176(2) 0.8347(2) 0.0245(8) Uani 1 1 d . . .
C38 C 0.2234(3) 0.3013(2) 0.8107(2) 0.0241(8) Uani 1 1 d . . .
H38A H 0.2914 0.3177 0.8378 0.029 Uiso 1 1 calc R . .
C39 C 0.2127(3) 0.2626(2) 0.7495(2) 0.0242(8) Uani 1 1 d . . .
H39A H 0.1479 0.2380 0.7267 0.029 Uiso 1 1 calc R . .
C40 C 0.2963(3) 0.2583(2) 0.7188(2) 0.0248(8) Uani 1 1 d . . .
C41 C 0.4024(3) 0.2531(2) 0.7587(2) 0.0302(9) Uani 1 1 d . . .
H41A H 0.4215 0.2552 0.8071 0.036 Uiso 1 1 calc R . .
C42 C 0.4790(4) 0.2452(3) 0.7289(2) 0.0373(10) Uani 1 1 d . . .
H42A H 0.5503 0.2411 0.7570 0.045 Uiso 1 1 calc R . .
C43 C 0.4537(4) 0.2430(3) 0.6584(2) 0.0387(11) Uani 1 1 d . . .
H43A H 0.5071 0.2370 0.6381 0.046 Uiso 1 1 calc R . .
C44 C 0.3504(4) 0.2497(3) 0.6183(2) 0.0352(10) Uani 1 1 d . . .
H44A H 0.3323 0.2493 0.5699 0.042 Uiso 1 1 calc R . .
C45 C 0.2722(3) 0.2571(2) 0.6480(2) 0.0284(9) Uani 1 1 d . . .
H45A H 0.2011 0.2614 0.6196 0.034 Uiso 1 1 calc R . .
C46 C 0.1622(3) 0.3519(2) 0.9033(2) 0.0275(9) Uani 1 1 d . . .
H46A H 0.2334 0.3643 0.9269 0.033 Uiso 1 1 calc R . .
C47 C 0.0907(3) 0.3662(3) 0.9339(2) 0.0341(10) Uani 1 1 d . . .
H47A H 0.0193 0.3577 0.9078 0.041 Uiso 1 1 calc R . .
C48 C 0.1125(4) 0.3936(3) 1.0038(2) 0.0359(10) Uani 1 1 d . . .
C49 C 0.0308(4) 0.4122(4) 1.0283(3) 0.0593(16) Uani 1 1 d . . .
H49A H -0.0395 0.4075 0.9986 0.071 Uiso 1 1 calc R . .
C50 C 0.0494(5) 0.4372(4) 1.0945(3) 0.070(2) Uani 1 1 d . . .
H50A H -0.0078 0.4484 1.1103 0.085 Uiso 1 1 calc R . .
C51 C 0.1499(4) 0.4457(3) 1.1371(3) 0.0492(13) Uani 1 1 d . . .
H51A H 0.1630 0.4636 1.1824 0.059 Uiso 1 1 calc R . .
C52 C 0.2326(4) 0.4282(3) 1.1143(2) 0.0465(12) Uani 1 1 d . . .
H52A H 0.3025 0.4348 1.1441 0.056 Uiso 1 1 calc R . .
C53 C 0.2151(4) 0.4014(3) 1.0489(2) 0.0377(10) Uani 1 1 d . . .
H53A H 0.2728 0.3881 1.0344 0.045 Uiso 1 1 calc R . .
C54 C 0.6421(5) 0.3382(5) 0.9116(3) 0.074(2) Uani 1 1 d . . .
H54A H 0.5918 0.3718 0.8792 0.111 Uiso 1 1 calc R . .
H54B H 0.6572 0.3580 0.9581 0.111 Uiso 1 1 calc R . .
H54C H 0.6121 0.2870 0.9088 0.111 Uiso 1 1 calc R . .
C55 C 0.7407(4) 0.3348(4) 0.8944(3) 0.0538(14) Uani 1 1 d . . .
H55A H 0.7725 0.3862 0.8988 0.065 Uiso 1 1 calc R . .
H55B H 0.7912 0.3004 0.9267 0.065 Uiso 1 1 calc R . .
O56 O 0.7197(3) 0.3080(2) 0.82698(19) 0.0531(10) Uani 1 1 d . . .
C57 C 0.8053(5) 0.3039(5) 0.8056(4) 0.087(3) Uani 1 1 d . . .
H57A H 0.8561 0.2667 0.8342 0.105 Uiso 1 1 calc R . .
H57B H 0.8402 0.3543 0.8111 0.105 Uiso 1 1 calc R . .
C58 C 0.7741(6) 0.2805(6) 0.7333(4) 0.112(4) Uani 1 1 d . . .
H58A H 0.7371 0.2316 0.7275 0.167 Uiso 1 1 calc R . .
H58B H 0.8368 0.2750 0.7196 0.167 Uiso 1 1 calc R . .
H58C H 0.7277 0.3191 0.7047 0.167 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'
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'
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
C38 Pd1 C39 37.88(15) . . ?
C38 Pd1 P1 146.46(12) . . ?
C39 Pd1 P1 109.94(11) . . ?
C38 Pd1 P12 114.07(11) . . ?
C39 Pd1 P12 151.55(11) . . ?
P1 Pd1 P12 98.51(4) . . ?
C13 P1 C19 102.34(19) . . ?
C13 P1 C1 103.05(19) . . ?
C19 P1 C1 101.48(18) . . ?
C13 P1 Pd1 108.53(14) . . ?
C19 P1 Pd1 120.90(13) . . ?
C1 P1 Pd1 118.16(13) . . ?
C2 C1 P1 111.4(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 . . ?
C3 C2 C11 118.8(4) . . ?
C3 C2 C1 114.3(4) . . ?
C11 C2 C1 126.8(4) . . ?
C2 C3 C4 123.2(4) . . ?
C2 C3 H3A 118.4 . . ?
C4 C3 H3A 118.4 . . ?
C5 C4 C3 119.5(4) . . ?
C5 C4 H4A 120.3 . . ?
C3 C4 H4A 120.3 . . ?
C4 C5 C6 120.5(4) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C7 117.2(4) . . ?
C5 C6 C11 121.5(4) . . ?
C7 C6 C11 121.3(4) . . ?
C8 C7 C6 119.9(4) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C7 C8 C9 119.8(4) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
C10 C9 C8 122.9(4) . . ?
C10 C9 H9A 118.5 . . ?
C8 C9 H9A 118.5 . . ?
C9 C10 C11 119.5(4) . . ?
C9 C10 C12 114.2(4) . . ?
C11 C10 C12 126.3(3) . . ?
C6 C11 C10 116.5(3) . . ?
C6 C11 C2 116.3(4) . . ?
C10 C11 C2 127.0(4) . . ?
C10 C12 P12 111.5(3) . . ?
C10 C12 H12A 109.3 . . ?
P12 C12 H12A 109.3 . . ?
C10 C12 H12B 109.3 . . ?
P12 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C31 P12 C25 103.10(19) . . ?
C31 P12 C12 104.01(19) . . ?
C25 P12 C12 98.42(18) . . ?
C31 P12 Pd1 115.17(13) . . ?
C25 P12 Pd1 118.67(14) . . ?
C12 P12 Pd1 115.10(13) . . ?
C18 C13 C14 119.0(4) . . ?
C18 C13 P1 118.3(3) . . ?
C14 C13 P1 122.7(3) . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C14 C15 C16 120.2(4) . . ?
C14 C15 H15A 119.9 . . ?
C16 C15 H15A 119.9 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 120.4(4) . . ?
C16 C17 H17A 119.8 . . ?
C18 C17 H17A 119.8 . . ?
C17 C18 C13 120.2(4) . . ?
C17 C18 H18A 119.9 . . ?
C13 C18 H18A 119.9 . . ?
C20 C19 C24 118.5(4) . . ?
C20 C19 P1 118.9(3) . . ?
C24 C19 P1 122.6(4) . . ?
C19 C20 C21 120.7(4) . . ?
C19 C20 H20A 119.7 . . ?
C21 C20 H20A 119.7 . . ?
C22 C21 C20 119.3(5) . . ?
C22 C21 H21A 120.3 . . ?
C20 C21 H21A 120.3 . . ?
C23 C22 C21 119.9(5) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C22 C23 C24 121.0(5) . . ?
C22 C23 H23A 119.5 . . ?
C24 C23 H23A 119.5 . . ?
C23 C24 C19 120.5(5) . . ?
C23 C24 H24A 119.7 . . ?
C19 C24 H24A 119.7 . . ?
C26 C25 C30 118.7(4) . . ?
C26 C25 P12 121.9(3) . . ?
C30 C25 P12 118.9(3) . . ?
C25 C26 C27 120.8(4) . . ?
C25 C26 H26A 119.6 . . ?
C27 C26 H26A 119.6 . . ?
C28 C27 C26 119.1(4) . . ?
C28 C27 H27A 120.5 . . ?
C26 C27 H27A 120.5 . . ?
C27 C28 C29 120.8(4) . . ?
C27 C28 H28A 119.6 . . ?
C29 C28 H28A 119.6 . . ?
C30 C29 C28 119.9(4) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 C25 120.6(4) . . ?
C29 C30 H30A 119.7 . . ?
C25 C30 H30A 119.7 . . ?
C36 C31 C32 118.2(4) . . ?
C36 C31 P12 117.8(3) . . ?
C32 C31 P12 124.0(3) . . ?
C33 C32 C31 120.4(5) . . ?
C33 C32 H32A 119.8 . . ?
C31 C32 H32A 119.8 . . ?
C32 C33 C34 120.8(5) . . ?
C32 C33 H33A 119.6 . . ?
C34 C33 H33A 119.6 . . ?
C35 C34 C33 119.5(5) . . ?
C35 C34 H34A 120.3 . . ?
C33 C34 H34A 120.3 . . ?
C34 C35 C36 120.2(5) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C35 C36 C31 120.9(4) . . ?
C35 C36 H36A 119.6 . . ?
C31 C36 H36A 119.6 . . ?
O37 C37 C38 122.6(4) . . ?
O37 C37 C46 121.4(4) . . ?
C38 C37 C46 115.9(4) . . ?
C39 C38 C37 123.2(4) . . ?
C39 C38 Pd1 72.2(2) . . ?
C37 C38 Pd1 98.6(2) . . ?
C39 C38 H38A 118.4 . . ?
C37 C38 H38A 118.4 . . ?
Pd1 C38 H38A 99.5 . . ?
C38 C39 C40 123.3(4) . . ?
C38 C39 Pd1 69.9(2) . . ?
C40 C39 Pd1 111.3(2) . . ?
C38 C39 H39A 118.3 . . ?
C40 C39 H39A 118.3 . . ?
Pd1 C39 H39A 88.8 . . ?
C45 C40 C41 117.6(4) . . ?
C45 C40 C39 120.5(4) . . ?
C41 C40 C39 121.9(4) . . ?
C42 C41 C40 120.9(4) . . ?
C42 C41 H41A 119.5 . . ?
C40 C41 H41A 119.5 . . ?
C41 C42 C43 120.9(4) . . ?
C41 C42 H42A 119.6 . . ?
C43 C42 H42A 119.6 . . ?
C44 C43 C42 119.1(4) . . ?
C44 C43 H43A 120.5 . . ?
C42 C43 H43A 120.5 . . ?
C43 C44 C45 120.4(4) . . ?
C43 C44 H44A 119.8 . . ?
C45 C44 H44A 119.8 . . ?
C44 C45 C40 121.1(4) . . ?
C44 C45 H45A 119.5 . . ?
C40 C45 H45A 119.5 . . ?
C47 C46 C37 122.9(4) . . ?
C47 C46 H46A 118.5 . . ?
C37 C46 H46A 118.5 . . ?
C46 C47 C48 126.0(4) . . ?
C46 C47 H47A 117.0 . . ?
C48 C47 H47A 117.0 . . ?
C49 C48 C53 117.5(4) . . ?
C49 C48 C47 120.6(4) . . ?
C53 C48 C47 121.9(4) . . ?
C50 C49 C48 121.7(5) . . ?
C50 C49 H49A 119.1 . . ?
C48 C49 H49A 119.1 . . ?
C51 C50 C49 119.8(5) . . ?
C51 C50 H50A 120.1 . . ?
C49 C50 H50A 120.1 . . ?
C50 C51 C52 120.0(5) . . ?
C50 C51 H51A 120.0 . . ?
C52 C51 H51A 120.0 . . ?
C51 C52 C53 120.8(5) . . ?
C51 C52 H52A 119.6 . . ?
C53 C52 H52A 119.6 . . ?
C52 C53 C48 120.3(5) . . ?
C52 C53 H53A 119.9 . . ?
C48 C53 H53A 119.9 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O56 C55 C54 110.1(5) . . ?
O56 C55 H55A 109.6 . . ?
C54 C55 H55A 109.6 . . ?
O56 C55 H55B 109.6 . . ?
C54 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
C57 O56 C55 114.8(5) . . ?
O56 C57 C58 110.6(6) . . ?
O56 C57 H57A 109.5 . . ?
C58 C57 H57A 109.5 . . ?
O56 C57 H57B 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 108.1 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
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 C38 2.145(4) . ?
Pd1 C39 2.174(4) . ?
Pd1 P1 2.2930(14) . ?
Pd1 P12 2.2947(16) . ?
P1 C13 1.821(4) . ?
P1 C19 1.831(4) . ?
P1 C1 1.855(4) . ?
C1 C2 1.504(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.380(6) . ?
C2 C11 1.449(5) . ?
C3 C4 1.390(6) . ?
C3 H3A 0.9500 . ?
C4 C5 1.354(6) . ?
C4 H4A 0.9500 . ?
C5 C6 1.407(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.417(6) . ?
C6 C11 1.432(6) . ?
C7 C8 1.362(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.393(6) . ?
C8 H8A 0.9500 . ?
C9 C10 1.373(6) . ?
C9 H9A 0.9500 . ?
C10 C11 1.443(6) . ?
C10 C12 1.505(6) . ?
C12 P12 1.853(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
P12 C31 1.821(4) . ?
P12 C25 1.831(4) . ?
C13 C18 1.390(6) . ?
C13 C14 1.399(6) . ?
C14 C15 1.380(6) . ?
C14 H14A 0.9500 . ?
C15 C16 1.384(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.373(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.384(6) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.372(6) . ?
C19 C24 1.397(6) . ?
C20 C21 1.406(6) . ?
C20 H20A 0.9500 . ?
C21 C22 1.381(7) . ?
C21 H21A 0.9500 . ?
C22 C23 1.361(8) . ?
C22 H22A 0.9500 . ?
C23 C24 1.371(7) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.385(6) . ?
C25 C30 1.390(6) . ?
C26 C27 1.390(6) . ?
C26 H26A 0.9500 . ?
C27 C28 1.374(7) . ?
C27 H27A 0.9500 . ?
C28 C29 1.375(7) . ?
C28 H28A 0.9500 . ?
C29 C30 1.374(6) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.384(6) . ?
C31 C32 1.393(6) . ?
C32 C33 1.372(7) . ?
C32 H32A 0.9500 . ?
C33 C34 1.375(8) . ?
C33 H33A 0.9500 . ?
C34 C35 1.371(7) . ?
C34 H34A 0.9500 . ?
C35 C36 1.380(7) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
O37 C37 1.235(5) . ?
C37 C38 1.457(6) . ?
C37 C46 1.474(6) . ?
C38 C39 1.402(6) . ?
C38 H38A 0.9500 . ?
C39 C40 1.465(6) . ?
C39 H39A 0.9500 . ?
C40 C45 1.393(6) . ?
C40 C41 1.402(6) . ?
C41 C42 1.371(6) . ?
C41 H41A 0.9500 . ?
C42 C43 1.387(7) . ?
C42 H42A 0.9500 . ?
C43 C44 1.374(7) . ?
C43 H43A 0.9500 . ?
C44 C45 1.389(6) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C47 1.337(6) . ?
C46 H46A 0.9500 . ?
C47 C48 1.460(6) . ?
C47 H47A 0.9500 . ?
C48 C49 1.392(7) . ?
C48 C53 1.400(6) . ?
C49 C50 1.382(8) . ?
C49 H49A 0.9500 . ?
C50 C51 1.363(8) . ?
C50 H50A 0.9500 . ?
C51 C52 1.378(7) . ?
C51 H51A 0.9500 . ?
C52 C53 1.379(7) . ?
C52 H52A 0.9500 . ?
C53 H53A 0.9500 . ?
C54 C55 1.485(9) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 O56 1.410(7) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
O56 C57 1.366(7) . ?
C57 C58 1.475(11) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
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
C38 Pd1 P1 C13 -88.8(2) . . . . ?
C39 Pd1 P1 C13 -102.29(18) . . . . ?
P12 Pd1 P1 C13 77.61(14) . . . . ?
C38 Pd1 P1 C19 28.8(3) . . . . ?
C39 Pd1 P1 C19 15.3(2) . . . . ?
P12 Pd1 P1 C19 -164.79(16) . . . . ?
C38 Pd1 P1 C1 154.5(2) . . . . ?
C39 Pd1 P1 C1 141.00(19) . . . . ?
P12 Pd1 P1 C1 -39.10(16) . . . . ?
C13 P1 C1 C2 -178.7(3) . . . . ?
C19 P1 C1 C2 75.5(3) . . . . ?
Pd1 P1 C1 C2 -59.1(3) . . . . ?
P1 C1 C2 C3 -95.1(4) . . . . ?
P1 C1 C2 C11 81.1(4) . . . . ?
C11 C2 C3 C4 -4.2(6) . . . . ?
C1 C2 C3 C4 172.3(4) . . . . ?
C2 C3 C4 C5 -0.4(7) . . . . ?
C3 C4 C5 C6 4.3(7) . . . . ?
C4 C5 C6 C7 174.3(4) . . . . ?
C4 C5 C6 C11 -3.5(6) . . . . ?
C5 C6 C7 C8 -173.6(4) . . . . ?
C11 C6 C7 C8 4.2(6) . . . . ?
C6 C7 C8 C9 -2.2(6) . . . . ?
C7 C8 C9 C10 -1.0(6) . . . . ?
C8 C9 C10 C11 2.3(6) . . . . ?
C8 C9 C10 C12 -179.1(4) . . . . ?
C5 C6 C11 C10 174.9(4) . . . . ?
C7 C6 C11 C10 -2.8(5) . . . . ?
C5 C6 C11 C2 -1.1(5) . . . . ?
C7 C6 C11 C2 -178.8(4) . . . . ?
C9 C10 C11 C6 -0.3(5) . . . . ?
C12 C10 C11 C6 -178.9(3) . . . . ?
C9 C10 C11 C2 175.1(4) . . . . ?
C12 C10 C11 C2 -3.4(6) . . . . ?
C3 C2 C11 C6 4.8(5) . . . . ?
C1 C2 C11 C6 -171.3(4) . . . . ?
C3 C2 C11 C10 -170.7(4) . . . . ?
C1 C2 C11 C10 13.2(6) . . . . ?
C9 C10 C12 P12 87.3(4) . . . . ?
C11 C10 C12 P12 -94.2(4) . . . . ?
C10 C12 P12 C31 177.0(3) . . . . ?
C10 C12 P12 C25 -77.2(3) . . . . ?
C10 C12 P12 Pd1 50.1(3) . . . . ?
C38 Pd1 P12 C31 95.72(19) . . . . ?
C39 Pd1 P12 C31 103.7(3) . . . . ?
P1 Pd1 P12 C31 -76.10(15) . . . . ?
C38 Pd1 P12 C25 -27.12(19) . . . . ?
C39 Pd1 P12 C25 -19.1(3) . . . . ?
P1 Pd1 P12 C25 161.06(15) . . . . ?
C38 Pd1 P12 C12 -143.24(19) . . . . ?
C39 Pd1 P12 C12 -135.3(3) . . . . ?
P1 Pd1 P12 C12 44.93(15) . . . . ?
C19 P1 C13 C18 -101.0(3) . . . . ?
C1 P1 C13 C18 153.9(3) . . . . ?
Pd1 P1 C13 C18 27.9(4) . . . . ?
C19 P1 C13 C14 75.5(4) . . . . ?
C1 P1 C13 C14 -29.6(4) . . . . ?
Pd1 P1 C13 C14 -155.6(3) . . . . ?
C18 C13 C14 C15 2.6(7) . . . . ?
P1 C13 C14 C15 -173.9(4) . . . . ?
C13 C14 C15 C16 -1.1(8) . . . . ?
C14 C15 C16 C17 -0.9(8) . . . . ?
C15 C16 C17 C18 1.5(7) . . . . ?
C16 C17 C18 C13 0.1(7) . . . . ?
C14 C13 C18 C17 -2.1(6) . . . . ?
P1 C13 C18 C17 174.6(3) . . . . ?
C13 P1 C19 C20 164.8(3) . . . . ?
C1 P1 C19 C20 -88.9(4) . . . . ?
Pd1 P1 C19 C20 44.2(4) . . . . ?
C13 P1 C19 C24 -12.8(4) . . . . ?
C1 P1 C19 C24 93.5(4) . . . . ?
Pd1 P1 C19 C24 -133.5(3) . . . . ?
C24 C19 C20 C21 -0.1(6) . . . . ?
P1 C19 C20 C21 -177.8(3) . . . . ?
C19 C20 C21 C22 0.2(7) . . . . ?
C20 C21 C22 C23 -0.3(7) . . . . ?
C21 C22 C23 C24 0.3(8) . . . . ?
C22 C23 C24 C19 -0.3(7) . . . . ?
C20 C19 C24 C23 0.2(6) . . . . ?
P1 C19 C24 C23 177.8(3) . . . . ?
C31 P12 C25 C26 35.9(4) . . . . ?
C12 P12 C25 C26 -70.7(4) . . . . ?
Pd1 P12 C25 C26 164.6(3) . . . . ?
C31 P12 C25 C30 -152.6(3) . . . . ?
C12 P12 C25 C30 100.8(3) . . . . ?
Pd1 P12 C25 C30 -23.9(4) . . . . ?
C30 C25 C26 C27 -0.3(6) . . . . ?
P12 C25 C26 C27 171.2(4) . . . . ?
C25 C26 C27 C28 0.9(7) . . . . ?
C26 C27 C28 C29 -0.8(7) . . . . ?
C27 C28 C29 C30 0.2(7) . . . . ?
C28 C29 C30 C25 0.4(7) . . . . ?
C26 C25 C30 C29 -0.3(6) . . . . ?
P12 C25 C30 C29 -172.1(3) . . . . ?
C25 P12 C31 C36 92.7(3) . . . . ?
C12 P12 C31 C36 -165.0(3) . . . . ?
Pd1 P12 C31 C36 -38.1(4) . . . . ?
C25 P12 C31 C32 -85.9(4) . . . . ?
C12 P12 C31 C32 16.4(4) . . . . ?
Pd1 P12 C31 C32 143.2(3) . . . . ?
C36 C31 C32 C33 -1.2(7) . . . . ?
P12 C31 C32 C33 177.4(4) . . . . ?
C31 C32 C33 C34 -0.7(8) . . . . ?
C32 C33 C34 C35 1.5(9) . . . . ?
C33 C34 C35 C36 -0.5(8) . . . . ?
C34 C35 C36 C31 -1.4(8) . . . . ?
C32 C31 C36 C35 2.2(7) . . . . ?
P12 C31 C36 C35 -176.5(4) . . . . ?
O37 C37 C38 C39 -3.9(6) . . . . ?
C46 C37 C38 C39 174.1(3) . . . . ?
O37 C37 C38 Pd1 -78.2(4) . . . . ?
C46 C37 C38 Pd1 99.8(3) . . . . ?
P1 Pd1 C38 C39 -20.9(3) . . . . ?
P12 Pd1 C38 C39 173.8(2) . . . . ?
C39 Pd1 C38 C37 122.2(4) . . . . ?
P1 Pd1 C38 C37 101.3(3) . . . . ?
P12 Pd1 C38 C37 -63.9(3) . . . . ?
C37 C38 C39 C40 168.4(3) . . . . ?
Pd1 C38 C39 C40 -102.9(3) . . . . ?
C37 C38 C39 Pd1 -88.7(3) . . . . ?
P1 Pd1 C39 C38 167.9(2) . . . . ?
P12 Pd1 C39 C38 -11.9(4) . . . . ?
C38 Pd1 C39 C40 119.0(4) . . . . ?
P1 Pd1 C39 C40 -73.1(3) . . . . ?
P12 Pd1 C39 C40 107.1(3) . . . . ?
C38 C39 C40 C45 -146.1(4) . . . . ?
Pd1 C39 C40 C45 134.5(3) . . . . ?
C38 C39 C40 C41 35.6(6) . . . . ?
Pd1 C39 C40 C41 -43.7(4) . . . . ?
C45 C40 C41 C42 -1.7(6) . . . . ?
C39 C40 C41 C42 176.6(4) . . . . ?
C40 C41 C42 C43 0.9(7) . . . . ?
C41 C42 C43 C44 0.6(7) . . . . ?
C42 C43 C44 C45 -1.2(7) . . . . ?
C43 C44 C45 C40 0.3(7) . . . . ?
C41 C40 C45 C44 1.1(6) . . . . ?
C39 C40 C45 C44 -177.2(4) . . . . ?
O37 C37 C46 C47 1.8(6) . . . . ?
C38 C37 C46 C47 -176.2(4) . . . . ?
C37 C46 C47 C48 174.3(4) . . . . ?
C46 C47 C48 C49 174.9(5) . . . . ?
C46 C47 C48 C53 -6.0(7) . . . . ?
C53 C48 C49 C50 -0.1(9) . . . . ?
C47 C48 C49 C50 179.0(6) . . . . ?
C48 C49 C50 C51 1.4(11) . . . . ?
C49 C50 C51 C52 -1.0(11) . . . . ?
C50 C51 C52 C53 -0.7(9) . . . . ?
C51 C52 C53 C48 1.9(8) . . . . ?
C49 C48 C53 C52 -1.5(8) . . . . ?
C47 C48 C53 C52 179.3(5) . . . . ?
C54 C55 O56 C57 179.0(6) . . . . ?
C55 O56 C57 C58 -176.1(6) . . . . ?
