#------------------------------------------------------------------------------
#$Date: 2025-08-22 10:56:18 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301860 $
#$URL: svn://www.crystallography.net/cod/cif/7/12/79/7127982.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_7127982
loop_
_publ_author_name
'Martín, M Trinidad'
'Marín, Mario'
'Rama, Raquel J.'
'Álvarez, Eleuterio'
'Maya, Celia'
'Molina, Francisco'
'Nicasio, M. Carmen'
_publ_section_title
;
 Zero-valent ML₂ complexes of group 10 metals supported by
 terphenyl phosphanes.
;
_journal_issue                   25
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              3083
_journal_page_last               3086
_journal_paper_doi               10.1039/d1cc00676b
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C72 H102 P2 Pd'
_chemical_formula_sum            'C72 H102 P2 Pd'
_chemical_formula_weight         1135.87
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-02-02 deposited with the CCDC.	2021-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.795(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7569(6)
_cell_length_b                   23.7286(9)
_cell_length_c                   17.7374(7)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      30.14
_cell_measurement_theta_min      2.34
_cell_volume                     7315.8(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type
;
 Bruker-Nonius X8kappa APEX II CCD area detector
;
_diffrn_measurement_method       'phi and omega scans with narrow frames'
_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  0.0348
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            73134
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         1.452
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6924
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
program SADABS, Bruker (2001).
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.031
_exptl_crystal_description       plate
_exptl_crystal_F_000             2440
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.544
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.858
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         6613
_refine_ls_number_restraints     222
_refine_ls_restrained_S_all      0.804
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1355P)²+32.0916P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1432
_refine_ls_wR_factor_ref         0.1515
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5678
_reflns_number_total             6613
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc00676b2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7127982--7127986.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7127982
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.907
_shelx_estimated_absorpt_t_max   0.937
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.500000 0.83620(2) 0.250000 0.02646(14) Uani 1 2 d S T P . .
P1 P 0.40154(4) 0.84330(3) 0.31340(4) 0.02214(18) Uani 1 1 d . . . . .
C1 C 0.31921(15) 0.79536(11) 0.27814(14) 0.0211(5) Uani 1 1 d . . . . .
C2 C 0.25830(15) 0.81136(12) 0.21703(15) 0.0237(6) Uani 1 1 d . . . . .
C3 C 0.19666(17) 0.77514(13) 0.19234(17) 0.0318(7) Uani 1 1 d . . . . .
H3 H 0.155374 0.787015 0.152604 0.038 Uiso 1 1 calc R U . . .
C4 C 0.19411(18) 0.72217(14) 0.22437(19) 0.0370(7) Uani 1 1 d . . . . .
H4 H 0.151571 0.697889 0.206984 0.044 Uiso 1 1 calc R U . . .
C5 C 0.25425(18) 0.70524(13) 0.28184(19) 0.0347(7) Uani 1 1 d . . . . .
H5 H 0.253090 0.668693 0.303420 0.042 Uiso 1 1 calc R U . . .
C6 C 0.31710(16) 0.74053(12) 0.30928(16) 0.0253(6) Uani 1 1 d . . . . .
C7 C 0.25525(16) 0.86628(12) 0.17448(15) 0.0254(6) Uani 1 1 d . . . . .
C8 C 0.30496(16) 0.87640(13) 0.12525(16) 0.0284(6) Uani 1 1 d . . . . .
H8 H 0.342733 0.849098 0.120153 0.034 Uiso 1 1 calc R U . . .
C9 C 0.30006(17) 0.92652(14) 0.08290(17) 0.0325(7) Uani 1 1 d . . . . .
C10 C 0.24597(17) 0.96625(13) 0.09399(18) 0.0330(7) Uani 1 1 d . . . . .
H10 H 0.243246 1.000836 0.066582 0.040 Uiso 1 1 calc R U . . .
C11 C 0.19521(16) 0.95754(13) 0.14386(17) 0.0302(6) Uani 1 1 d . . . . .
C12 C 0.19957(16) 0.90603(12) 0.18235(16) 0.0256(6) Uani 1 1 d . . . . .
H12 H 0.164111 0.897908 0.214373 0.031 Uiso 1 1 calc R U . . .
C13 C 0.35633(19) 0.93727(16) 0.0291(2) 0.0448(9) Uani 1 1 d . . . . .
C14 C 0.4331(2) 0.95539(19) 0.0794(3) 0.0605(11) Uani 1 1 d . U . . .
H14A H 0.470487 0.962378 0.046702 0.091 Uiso 1 1 calc R U . . .
H14B H 0.452373 0.925449 0.116375 0.091 Uiso 1 1 calc R U . . .
H14C H 0.425744 0.989950 0.107240 0.091 Uiso 1 1 calc R U . . .
C15 C 0.3693(3) 0.8846(2) -0.0145(3) 0.0639(12) Uani 1 1 d . U . . .
H15A H 0.320262 0.871985 -0.045923 0.096 Uiso 1 1 calc R U . . .
H15B H 0.390508 0.854914 0.022118 0.096 Uiso 1 1 calc R U . . .
H15C H 0.405537 0.892828 -0.047956 0.096 Uiso 1 1 calc R U . . .
C16 C 0.3271(3) 0.9840(2) -0.0295(3) 0.0848(17) Uani 1 1 d . U . . .
H16A H 0.276879 0.973225 -0.060461 0.127 Uiso 1 1 calc R U . . .
H16B H 0.363737 0.989386 -0.063372 0.127 Uiso 1 1 calc R U . . .
H16C H 0.321883 1.019240 -0.002201 0.127 Uiso 1 1 calc R U . . .
C17 C 0.1371(2) 1.00290(14) 0.1542(2) 0.0428(8) Uani 1 1 d . . . . .
C18 C 0.1750(4) 1.0594(2) 0.1692(4) 0.102(2) Uani 1 1 d . . . . .
H18A H 0.217051 1.056994 0.214427 0.153 Uiso 1 1 calc R U . . .
H18B H 0.137168 1.087178 0.178544 0.153 Uiso 1 1 calc R U . . .
H18C H 0.195572 1.070822 0.124270 0.153 Uiso 1 1 calc R U . . .
C19 C 0.0758(3) 1.0073(2) 0.0771(3) 0.0857(16) Uani 1 1 d . . . . .
H19A H 0.101277 1.018032 0.035161 0.129 Uiso 1 1 calc R U . . .
H19B H 0.037349 1.035835 0.082480 0.129 Uiso 1 1 calc R U . . .
H19C H 0.050387 0.970731 0.065357 0.129 Uiso 1 1 calc R U . . .
C20 C 0.0938(3) 0.9894(2) 0.2175(3) 0.0771(15) Uani 1 1 d . . . . .
H20A H 0.058952 1.020575 0.222569 0.116 Uiso 1 1 calc R U . . .
H20B H 0.130625 0.984264 0.266349 0.116 Uiso 1 1 calc R U . . .
H20C H 0.064015 0.954760 0.204536 0.116 Uiso 1 1 calc R U . . .
C21 C 0.37742(16) 0.71626(12) 0.37238(16) 0.0260(6) Uani 1 1 d . . . . .
C22 C 0.35717(17) 0.70138(12) 0.44154(17) 0.0303(6) Uani 1 1 d . . . . .
H22 H 0.305611 0.706690 0.447280 0.036 Uiso 1 1 calc R U . . .
C23 C 0.41063(19) 0.67896(14) 0.50228(18) 0.0337(7) Uani 1 1 d . . . . .
C24 C 0.48505(19) 0.66980(13) 0.49131(18) 0.0325(7) Uani 1 1 d . . . . .
H24 H 0.521982 0.653792 0.532032 0.039 Uiso 1 1 calc R U . . .
C25 C 0.50725(17) 0.68340(13) 0.42230(16) 0.0279(6) Uani 1 1 d . . . . .
C26 C 0.45255(16) 0.70730(12) 0.36338(16) 0.0261(6) Uani 1 1 d . . . . .
H26 H 0.466737 0.717617 0.316440 0.031 Uiso 1 1 calc R U . . .
C27 C 0.3879(2) 0.66486(14) 0.5796(2) 0.0485(10) Uani 1 1 d D . . . .
C28A C 0.3156(4) 0.6928(3) 0.5894(4) 0.074(2) Uani 0.565(6) 1 d D U P A 1
H28A H 0.320018 0.733525 0.582604 0.111 Uiso 0.565(6) 1 calc R U P A 1
H28B H 0.306747 0.684952 0.641116 0.111 Uiso 0.565(6) 1 calc R U P A 1
H28C H 0.272434 0.678181 0.550862 0.111 Uiso 0.565(6) 1 calc R U P A 1
C29A C 0.3770(5) 0.6024(2) 0.5834(5) 0.092(3) Uani 0.565(6) 1 d D U P A 1
H29A H 0.327957 0.591827 0.550093 0.137 Uiso 0.565(6) 1 calc R U P A 1
H29B H 0.376827 0.591348 0.636555 0.137 Uiso 0.565(6) 1 calc R U P A 1
H29C H 0.419215 0.583159 0.565889 0.137 Uiso 0.565(6) 1 calc R U P A 1
C30A C 0.4507(4) 0.6811(4) 0.6459(4) 0.087(2) Uani 0.565(6) 1 d D U P A 1
H30A H 0.437805 0.667897 0.694036 0.130 Uiso 0.565(6) 1 calc R U P A 1
H30B H 0.456206 0.722213 0.647449 0.130 Uiso 0.565(6) 1 calc R U P A 1
H30C H 0.499148 0.663877 0.639524 0.130 Uiso 0.565(6) 1 calc R U P A 1
C28B C 0.4461(4) 0.6307(4) 0.6325(4) 0.063(2) Uani 0.435(6) 1 d D U P A 2
H28D H 0.430610 0.626650 0.682125 0.095 Uiso 0.435(6) 1 calc R U P A 2
H28E H 0.496208 0.649643 0.640215 0.095 Uiso 0.435(6) 1 calc R U P A 2
H28F H 0.450042 0.593405 0.609946 0.095 Uiso 0.435(6) 1 calc R U P A 2
C29B C 0.3787(7) 0.7201(3) 0.6161(6) 0.100(3) Uani 0.435(6) 1 d D U P A 2
H29D H 0.429382 0.734693 0.640734 0.150 Uiso 0.435(6) 1 calc R U P A 2
H29E H 0.347120 0.715260 0.654981 0.150 Uiso 0.435(6) 1 calc R U P A 2
H29F H 0.353488 0.746732 0.576731 0.150 Uiso 0.435(6) 1 calc R U P A 2
C30B C 0.3129(4) 0.6344(5) 0.5665(6) 0.095(3) Uani 0.435(6) 1 d D U P A 2
H30D H 0.322182 0.593901 0.574266 0.142 Uiso 0.435(6) 1 calc R U P A 2
H30E H 0.284796 0.641152 0.513679 0.142 Uiso 0.435(6) 1 calc R U P A 2
H30F H 0.282292 0.648115 0.602874 0.142 Uiso 0.435(6) 1 calc R U P A 2
C31 C 0.58992(17) 0.67284(12) 0.41155(15) 0.0331(7) Uani 1 1 d D . . . .
C32A C 0.6401(3) 0.6444(3) 0.4788(3) 0.0654(18) Uani 0.613(5) 1 d D U P B 1
H32A H 0.643736 0.668032 0.524760 0.098 Uiso 0.613(5) 1 calc R U P B 1
H32B H 0.691556 0.638828 0.468078 0.098 Uiso 0.613(5) 1 calc R U P B 1
H32C H 0.617837 0.607834 0.487666 0.098 Uiso 0.613(5) 1 calc R U P B 1
C33A C 0.5857(3) 0.6353(2) 0.3407(3) 0.0529(16) Uani 0.613(5) 1 d D U P B 1
H33A H 0.560543 0.599640 0.348530 0.079 Uiso 0.613(5) 1 calc R U P B 1
H33B H 0.637779 0.627793 0.332823 0.079 Uiso 0.613(5) 1 calc R U P B 1
H33C H 0.555935 0.654477 0.295258 0.079 Uiso 0.613(5) 1 calc R U P B 1
C34A C 0.6243(3) 0.7285(2) 0.3950(4) 0.0573(16) Uani 0.613(5) 1 d D U P B 1
H34A H 0.674164 0.721966 0.380860 0.086 Uiso 0.613(5) 1 calc R U P B 1
H34B H 0.631510 0.752425 0.440927 0.086 Uiso 0.613(5) 1 calc R U P B 1
H34C H 0.589628 0.747322 0.352299 0.086 Uiso 0.613(5) 1 calc R U P B 1
C32B C 0.6058(5) 0.6865(4) 0.3330(3) 0.049(2) Uani 0.387(5) 1 d D U P B 2
H32D H 0.572525 0.663450 0.293908 0.074 Uiso 0.387(5) 1 calc R U P B 2
H32E H 0.659780 0.678408 0.332464 0.074 Uiso 0.387(5) 1 calc R U P B 2
H32F H 0.595261 0.726489 0.321627 0.074 Uiso 0.387(5) 1 calc R U P B 2
C33B C 0.6450(5) 0.7086(4) 0.4704(4) 0.070(3) Uani 0.387(5) 1 d D U P B 2
H33D H 0.631977 0.748555 0.461978 0.105 Uiso 0.387(5) 1 calc R U P B 2
H33E H 0.697998 0.702302 0.464268 0.105 Uiso 0.387(5) 1 calc R U P B 2
H33F H 0.640380 0.697836 0.522595 0.105 Uiso 0.387(5) 1 calc R U P B 2
C34B C 0.6116(6) 0.6116(2) 0.4297(5) 0.062(2) Uani 0.387(5) 1 d D U P B 2
H34D H 0.663304 0.604551 0.420416 0.093 Uiso 0.387(5) 1 calc R U P B 2
H34E H 0.574602 0.586990 0.396555 0.093 Uiso 0.387(5) 1 calc R U P B 2
H34F H 0.610811 0.603854 0.483791 0.093 Uiso 0.387(5) 1 calc R U P B 2
C35 C 0.41857(19) 0.83571(13) 0.41901(17) 0.0321(7) Uani 1 1 d . . . . .
H35A H 0.369123 0.833225 0.435228 0.048 Uiso 1 1 calc R U . . .
H35B H 0.447203 0.868482 0.443391 0.048 Uiso 1 1 calc R U . . .
H35C H 0.448429 0.801389 0.434526 0.048 Uiso 1 1 calc R U . . .
C36 C 0.36105(17) 0.91471(12) 0.31072(19) 0.0333(7) Uani 1 1 d . . . . .
H36A H 0.398790 0.940112 0.341476 0.050 Uiso 1 1 calc R U . . .
H36B H 0.314243 0.914049 0.331934 0.050 Uiso 1 1 calc R U . . .
H36C H 0.348523 0.928063 0.257338 0.050 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
P1 Pd1 P1 171.49(4) . 2_655 ?
C36 P1 C35 95.64(14) . . ?
C36 P1 C1 106.22(13) . . ?
C35 P1 C1 103.69(13) . . ?
C36 P1 Pd1 113.11(11) . . ?
C35 P1 Pd1 120.86(11) . . ?
C1 P1 Pd1 114.88(8) . . ?
C6 C1 C2 117.8(2) . . ?
C6 C1 P1 120.9(2) . . ?
C2 C1 P1 121.2(2) . . ?
C3 C2 C1 120.3(3) . . ?
C3 C2 C7 115.7(2) . . ?
C1 C2 C7 124.1(2) . . ?
C2 C3 C4 121.5(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C4 C5 C6 121.7(3) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 H5 119.2 . . ?
C5 C6 C1 119.7(3) . . ?
C5 C6 C21 115.3(3) . . ?
C1 C6 C21 124.9(2) . . ?
C8 C7 C12 120.2(3) . . ?
C8 C7 C2 120.4(3) . . ?
C12 C7 C2 119.4(2) . . ?
C7 C8 C9 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C10 C9 C8 118.0(3) . . ?
C10 C9 C13 122.1(3) . . ?
C8 C9 C13 119.8(3) . . ?
C9 C10 C11 122.8(3) . . ?
C9 C10 H10 118.6 . . ?
C11 C10 H10 118.6 . . ?
C12 C11 C10 117.4(3) . . ?
C12 C11 C17 122.0(3) . . ?
C10 C11 C17 120.6(3) . . ?
C11 C12 C7 120.9(3) . . ?
C11 C12 H12 119.5 . . ?
C7 C12 H12 119.5 . . ?
C15 C13 C14 108.6(3) . . ?
C15 C13 C9 111.5(3) . . ?
C14 C13 C9 107.5(3) . . ?
C15 C13 C16 108.4(4) . . ?
C14 C13 C16 109.2(4) . . ?
C9 C13 C16 111.5(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C20 109.5(4) . . ?
C18 C17 C11 111.1(3) . . ?
C20 C17 C11 113.4(3) . . ?
C18 C17 C19 107.5(4) . . ?
C20 C17 C19 107.1(4) . . ?
C11 C17 C19 107.9(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 119.2(3) . . ?
C22 C21 C6 118.8(2) . . ?
C26 C21 C6 121.9(2) . . ?
C21 C22 C23 121.5(3) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 118.0(3) . . ?
C22 C23 C27 120.7(3) . . ?
C24 C23 C27 121.3(3) . . ?
C23 C24 C25 122.1(3) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C26 C25 C24 118.2(3) . . ?
C26 C25 C31 120.6(2) . . ?
C24 C25 C31 121.2(3) . . ?
C25 C26 C21 120.9(3) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C28B C27 C29B 109.3(3) . . ?
C28B C27 C30B 108.6(3) . . ?
C29B C27 C30B 108.7(3) . . ?
C28A C27 C30A 108.5(3) . . ?
C28A C27 C29A 108.3(3) . . ?
C30A C27 C29A 107.6(3) . . ?
C28B C27 C23 113.8(4) . . ?
C28A C27 C23 113.3(3) . . ?
C29B C27 C23 105.6(5) . . ?
C30B C27 C23 110.7(5) . . ?
C30A C27 C23 110.7(4) . . ?
C29A C27 C23 108.3(4) . . ?
C27 C28A H28A 109.5 . . ?
C27 C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27 C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27 C29A H29A 109.5 . . ?
C27 C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27 C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27 C30A H30A 109.5 . . ?
C27 C30A H30B 109.5 . . ?
H30A C30A H30B 109.5 . . ?
C27 C30A H30C 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C27 C28B H28D 109.5 . . ?
C27 C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27 C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27 C29B H29D 109.5 . . ?
C27 C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27 C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27 C30B H30D 109.5 . . ?
C27 C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C27 C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C32A C31 C34A 110.6(3) . . ?
C32B C31 C34B 108.2(3) . . ?
C32A C31 C33A 108.3(3) . . ?
C34A C31 C33A 107.6(3) . . ?
C32B C31 C33B 107.2(3) . . ?
C34B C31 C33B 106.6(3) . . ?
C32A C31 C25 113.7(3) . . ?
C34A C31 C25 108.4(3) . . ?
C32B C31 C25 116.2(4) . . ?
C34B C31 C25 109.6(4) . . ?
C33A C31 C25 108.0(3) . . ?
C33B C31 C25 108.5(5) . . ?
C31 C32A H32A 109.5 . . ?
C31 C32A H32B 109.5 . . ?
H32A C32A H32B 109.5 . . ?
C31 C32A H32C 109.5 . . ?
H32A C32A H32C 109.5 . . ?
H32B C32A H32C 109.5 . . ?
C31 C33A H33A 109.5 . . ?
C31 C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
C31 C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C31 C34A H34A 109.5 . . ?
C31 C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
C31 C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C31 C32B H32D 109.5 . . ?
C31 C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31 C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31 C33B H33D 109.5 . . ?
C31 C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31 C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C31 C34B H34D 109.5 . . ?
C31 C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C31 C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
P1 C35 H35A 109.5 . . ?
P1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
P1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P1 C36 H36A 109.5 . . ?
P1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
P1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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 P1 2.2701(7) . ?
Pd1 P1 2.2701(7) 2_655 ?
P1 C36 1.838(3) . ?
P1 C35 1.844(3) . ?
P1 C1 1.857(3) . ?
C1 C6 1.417(4) . ?
C1 C2 1.418(4) . ?
C2 C3 1.390(4) . ?
C2 C7 1.501(4) . ?
C3 C4 1.384(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.377(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.400(4) . ?
C5 H5 0.9500 . ?
C6 C21 1.497(4) . ?
C7 C8 1.384(4) . ?
C7 C12 1.394(4) . ?
C8 C9 1.400(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(4) . ?
C9 C13 1.537(4) . ?
C10 C11 1.401(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(4) . ?
C11 C17 1.528(4) . ?
C12 H12 0.9500 . ?
C13 C15 1.512(6) . ?
C13 C14 1.531(6) . ?
C13 C16 1.537(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.499(6) . ?
C17 C20 1.518(6) . ?
C17 C19 1.568(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
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 C22 1.393(4) . ?
C21 C26 1.392(4) . ?
C22 C23 1.388(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.392(5) . ?
C23 C27 1.544(4) . ?
C24 C25 1.398(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(4) . ?
C25 C31 1.539(4) . ?
C26 H26 0.9500 . ?
C27 C28B 1.486(5) . ?
C27 C28A 1.485(5) . ?
C27 C29B 1.485(5) . ?
C27 C30B 1.492(5) . ?
C27 C30A 1.496(5) . ?
C27 C29A 1.498(5) . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31 C32A 1.496(4) . ?
C31 C34A 1.510(4) . ?
C31 C32B 1.512(4) . ?
C31 C34B 1.520(5) . ?
C31 C33A 1.530(4) . ?
C31 C33B 1.533(5) . ?
C32A H32A 0.9800 . ?
C32A H32B 0.9800 . ?
C32A H32C 0.9800 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
C36 P1 C1 C6 -144.6(2) . . . . ?
C35 P1 C1 C6 -44.5(2) . . . . ?
Pd1 P1 C1 C6 89.5(2) . . . . ?
C36 P1 C1 C2 38.2(2) . . . . ?
C35 P1 C1 C2 138.4(2) . . . . ?
Pd1 P1 C1 C2 -87.6(2) . . . . ?
C6 C1 C2 C3 3.8(4) . . . . ?
P1 C1 C2 C3 -179.0(2) . . . . ?
C6 C1 C2 C7 -175.5(2) . . . . ?
P1 C1 C2 C7 1.7(4) . . . . ?
C1 C2 C3 C4 -2.3(4) . . . . ?
C7 C2 C3 C4 177.1(3) . . . . ?
C2 C3 C4 C5 -0.1(5) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C4 C5 C6 C1 0.6(5) . . . . ?
C4 C5 C6 C21 179.4(3) . . . . ?
C2 C1 C6 C5 -2.9(4) . . . . ?
P1 C1 C6 C5 179.8(2) . . . . ?
C2 C1 C6 C21 178.4(2) . . . . ?
P1 C1 C6 C21 1.2(4) . . . . ?
C3 C2 C7 C8 -108.9(3) . . . . ?
C1 C2 C7 C8 70.4(4) . . . . ?
C3 C2 C7 C12 68.2(4) . . . . ?
C1 C2 C7 C12 -112.5(3) . . . . ?
C12 C7 C8 C9 0.1(4) . . . . ?
C2 C7 C8 C9 177.2(3) . . . . ?
C7 C8 C9 C10 2.3(4) . . . . ?
C7 C8 C9 C13 179.4(3) . . . . ?
C8 C9 C10 C11 -1.8(5) . . . . ?
C13 C9 C10 C11 -178.8(3) . . . . ?
C9 C10 C11 C12 -1.1(5) . . . . ?
C9 C10 C11 C17 179.6(3) . . . . ?
C10 C11 C12 C7 3.5(4) . . . . ?
C17 C11 C12 C7 -177.2(3) . . . . ?
C8 C7 C12 C11 -3.0(4) . . . . ?
C2 C7 C12 C11 179.8(3) . . . . ?
C10 C9 C13 C15 -142.0(3) . . . . ?
C8 C9 C13 C15 41.0(4) . . . . ?
C10 C9 C13 C14 99.1(4) . . . . ?
C8 C9 C13 C14 -77.9(4) . . . . ?
C10 C9 C13 C16 -20.6(5) . . . . ?
C8 C9 C13 C16 162.4(4) . . . . ?
C12 C11 C17 C18 131.9(4) . . . . ?
C10 C11 C17 C18 -48.9(5) . . . . ?
C12 C11 C17 C20 8.0(5) . . . . ?
C10 C11 C17 C20 -172.8(4) . . . . ?
C12 C11 C17 C19 -110.4(4) . . . . ?
C10 C11 C17 C19 68.8(4) . . . . ?
C5 C6 C21 C22 -61.2(4) . . . . ?
C1 C6 C21 C22 117.6(3) . . . . ?
C5 C6 C21 C26 117.7(3) . . . . ?
C1 C6 C21 C26 -63.5(4) . . . . ?
C26 C21 C22 C23 1.4(5) . . . . ?
C6 C21 C22 C23 -179.7(3) . . . . ?
C21 C22 C23 C24 -2.2(5) . . . . ?
C21 C22 C23 C27 177.6(3) . . . . ?
C22 C23 C24 C25 1.2(5) . . . . ?
C27 C23 C24 C25 -178.6(3) . . . . ?
C23 C24 C25 C26 0.5(5) . . . . ?
C23 C24 C25 C31 -180.0(3) . . . . ?
C24 C25 C26 C21 -1.4(4) . . . . ?
C31 C25 C26 C21 179.1(3) . . . . ?
C22 C21 C26 C25 0.4(4) . . . . ?
C6 C21 C26 C25 -178.5(3) . . . . ?
C22 C23 C27 C28B 168.1(5) . . . . ?
C24 C23 C27 C28B -12.0(6) . . . . ?
C22 C23 C27 C28A -17.4(5) . . . . ?
C24 C23 C27 C28A 162.4(4) . . . . ?
C22 C23 C27 C29B -72.0(6) . . . . ?
C24 C23 C27 C29B 107.8(6) . . . . ?
C22 C23 C27 C30B 45.5(6) . . . . ?
C24 C23 C27 C30B -134.7(6) . . . . ?
C22 C23 C27 C30A -139.6(5) . . . . ?
C24 C23 C27 C30A 40.3(5) . . . . ?
C22 C23 C27 C29A 102.7(5) . . . . ?
C24 C23 C27 C29A -77.5(5) . . . . ?
C26 C25 C31 C32A -177.2(4) . . . . ?
C24 C25 C31 C32A 3.3(4) . . . . ?
C26 C25 C31 C34A 59.4(4) . . . . ?
C24 C25 C31 C34A -120.1(4) . . . . ?
C26 C25 C31 C32B -3.6(5) . . . . ?
C24 C25 C31 C32B 176.9(4) . . . . ?
C26 C25 C31 C34B -126.7(5) . . . . ?
C24 C25 C31 C34B 53.9(5) . . . . ?
C26 C25 C31 C33A -57.0(4) . . . . ?
C24 C25 C31 C33A 123.6(4) . . . . ?
C26 C25 C31 C33B 117.2(5) . . . . ?
C24 C25 C31 C33B -62.2(5) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 168352579
