# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cu_PDJPW8_0m
_database_code_depnum_ccdc_archive 'CCDC 2264687'
loop_
_audit_author_name
_audit_author_address
'Phil Jeffrey'
;Princeton University
United States of America
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            PW8
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H63 Cl N O P Pd'
_chemical_formula_weight         734.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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. 
;

loop_
_space_group_symop_operation_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'

_cell_length_a                   12.5212(4)
_cell_length_b                   17.2596(6)
_cell_length_c                   18.8102(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.389(2)
_cell_angle_gamma                90
_cell_volume                     4021.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7334
_cell_measurement_theta_min      3.4926
_cell_measurement_theta_max      68.3043

_exptl_crystal_description       shard
_exptl_crystal_colour            'translucent pale orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.081
_exptl_absorpt_coefficient_mu    4.908
_shelx_estimated_absorpt_T_min   0.605
_shelx_estimated_absorpt_T_max   0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'ImuS micro--focus source'
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            38618
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.493
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_full        66.596
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             7003
_reflns_number_gt                5999
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker Instrument Service v2014.11.0.1'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0607P)²+3.3093P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7003
_refine_ls_number_parameters     579
_refine_ls_number_restraints     492
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0422
_refine_ls_wR_factor_ref         0.1166
_refine_ls_wR_factor_gt          0.1132
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.34141(2) 0.30169(2) 0.47644(2) 0.02741(10) Uani 1 1 d . . . . .
Cl2A Cl 0.2971(11) 0.4215(15) 0.4217(17) 0.070(3) Uani 0.28(4) 1 d . . P . .
Cl2B Cl 0.2875(6) 0.4056(3) 0.3983(5) 0.0469(15) Uani 0.72(4) 1 d . . P . .
P3 P 0.17717(6) 0.25344(4) 0.49926(4) 0.02283(17) Uani 1 1 d . . . . .
C4 C 0.2014(3) 0.15091(18) 0.53921(17) 0.0274(7) Uani 1 1 d . . . . .
C5 C 0.2346(4) 0.0983(2) 0.4807(2) 0.0407(9) Uani 1 1 d . . . . .
H5A H 0.2982 0.1208 0.4626 0.049 Uiso 1 1 calc R U . . .
H5B H 0.1749 0.0954 0.4401 0.049 Uiso 1 1 calc R U . . .
C6 C 0.2625(4) 0.0155(2) 0.5099(2) 0.0457(10) Uani 1 1 d . . . . .
H6 H 0.2822 -0.0178 0.4703 0.055 Uiso 1 1 calc R U . . .
C7 C 0.3589(3) 0.0202(2) 0.5709(2) 0.0477(10) Uani 1 1 d . . . . .
H7A H 0.3787 -0.0322 0.5896 0.057 Uiso 1 1 calc R U . . .
H7B H 0.4222 0.0433 0.5529 0.057 Uiso 1 1 calc R U . . .
C8 C 0.3247(3) 0.0705(2) 0.63003(19) 0.0380(9) Uani 1 1 d . . . . .
H8 H 0.3857 0.0737 0.6706 0.046 Uiso 1 1 calc R U . . .
C9 C 0.2969(3) 0.15304(19) 0.60124(18) 0.0329(8) Uani 1 1 d . . . . .
H9A H 0.3608 0.1761 0.5839 0.039 Uiso 1 1 calc R U . . .
H9B H 0.2779 0.1860 0.6406 0.039 Uiso 1 1 calc R U . . .
C10 C 0.2278(4) 0.0354(2) 0.6573(2) 0.0479(10) Uani 1 1 d . . . . .
H10A H 0.2075 0.0674 0.6969 0.057 Uiso 1 1 calc R U . . .
H10B H 0.2457 -0.0173 0.6761 0.057 Uiso 1 1 calc R U . . .
C11 C 0.1343(3) 0.0314(2) 0.5966(3) 0.0489(10) Uani 1 1 d . . . . .
H11 H 0.0708 0.0074 0.6147 0.059 Uiso 1 1 calc R U . . .
C12 C 0.1657(4) -0.0176(2) 0.5370(2) 0.0515(12) Uani 1 1 d . . . . .
H12A H 0.1819 -0.0709 0.5548 0.062 Uiso 1 1 calc R U . . .
H12B H 0.1047 -0.0203 0.4972 0.062 Uiso 1 1 calc R U . . .
C13 C 0.1046(3) 0.1150(2) 0.5707(2) 0.0454(10) Uani 1 1 d . . . . .
H13A H 0.0878 0.1468 0.6114 0.054 Uiso 1 1 calc R U . . .
H13B H 0.0400 0.1140 0.5334 0.054 Uiso 1 1 calc R U . . .
C14 C 0.0773(3) 0.24736(18) 0.41147(16) 0.0265(7) Uani 1 1 d . . . . .
C15 C -0.0184(3) 0.1914(2) 0.4138(2) 0.0431(9) Uani 1 1 d . . . . .
H15A H -0.0621 0.2090 0.4505 0.052 Uiso 1 1 calc R U . . .
H15B H 0.0091 0.1388 0.4271 0.052 Uiso 1 1 calc R U . . .
C16 C -0.0902(4) 0.1890(3) 0.3386(2) 0.0509(11) Uani 1 1 d . . . . .
H16 H -0.1518 0.1525 0.3402 0.061 Uiso 1 1 calc R U . . .
C17 C -0.1338(3) 0.2705(3) 0.3200(2) 0.0532(11) Uani 1 1 d . . . . .
H17A H -0.1827 0.2695 0.2736 0.064 Uiso 1 1 calc R U . . .
H17B H -0.1754 0.2889 0.3576 0.064 Uiso 1 1 calc R U . . .
C18 C -0.0412(4) 0.3244(2) 0.3150(2) 0.0511(11) Uani 1 1 d . . . . .
H18 H -0.0697 0.3774 0.3016 0.061 Uiso 1 1 calc R U . . .
C19 C 0.0320(4) 0.3278(2) 0.3891(2) 0.0419(9) Uani 1 1 d . . . . .
H19A H 0.0924 0.3642 0.3863 0.050 Uiso 1 1 calc R U . . .
H19B H -0.0103 0.3476 0.4258 0.050 Uiso 1 1 calc R U . . .
C20 C 0.1421(3) 0.2209(3) 0.3522(2) 0.0451(9) Uani 1 1 d . . . . .
H20A H 0.1747 0.1695 0.3647 0.054 Uiso 1 1 calc R U . . .
H20B H 0.2013 0.2581 0.3486 0.054 Uiso 1 1 calc R U . . .
C21 C 0.0673(4) 0.2160(3) 0.2792(2) 0.0541(12) Uani 1 1 d . . . . .
H21 H 0.1100 0.1972 0.2416 0.065 Uiso 1 1 calc R U . . .
C22 C -0.0231(4) 0.1615(3) 0.2837(2) 0.0608(14) Uani 1 1 d . . . . .
H22A H 0.0061 0.1093 0.2971 0.073 Uiso 1 1 calc R U . . .
H22B H -0.0687 0.1576 0.2363 0.073 Uiso 1 1 calc R U . . .
C23 C 0.0244(4) 0.2960(3) 0.2591(2) 0.0555(12) Uani 1 1 d . . . . .
H23A H 0.0852 0.3320 0.2561 0.067 Uiso 1 1 calc R U . . .
H23B H -0.0213 0.2945 0.2115 0.067 Uiso 1 1 calc R U . . .
C24 C 0.1180(3) 0.31835(18) 0.56627(16) 0.0258(7) Uani 1 1 d . . . . .
C25A C 0.1339(4) 0.4043(2) 0.5448(2) 0.0283(9) Uani 0.851(5) 1 d D U P A 3
H25A H 0.2115 0.4142 0.5440 0.034 Uiso 0.851(5) 1 calc R U P A 3
H25B H 0.0950 0.4136 0.4958 0.034 Uiso 0.851(5) 1 calc R U P A 3
C26A C 0.0918(4) 0.4606(2) 0.5975(2) 0.0329(10) Uani 0.851(5) 1 d D U P A 3
H26A H 0.1012 0.5150 0.5812 0.039 Uiso 0.851(5) 1 calc R U P A 3
C27A C -0.0273(4) 0.4457(3) 0.6005(2) 0.0386(11) Uani 0.851(5) 1 d D U P A 3
H27A H -0.0695 0.4535 0.5522 0.046 Uiso 0.851(5) 1 calc R U P A 3
H27B H -0.0539 0.4828 0.6340 0.046 Uiso 0.851(5) 1 calc R U P A 3
C28A C -0.0427(4) 0.3629(3) 0.6257(2) 0.0381(11) Uani 0.851(5) 1 d D U P A 3
H28A H -0.1210 0.3539 0.6283 0.046 Uiso 0.851(5) 1 calc R U P A 3
C29A C -0.0046(3) 0.3052(2) 0.5714(2) 0.0302(9) Uani 0.851(5) 1 d D U P A 3
H29A H -0.0478 0.3126 0.5235 0.036 Uiso 0.851(5) 1 calc R U P A 3
H29B H -0.0156 0.2514 0.5872 0.036 Uiso 0.851(5) 1 calc R U P A 3
C30A C 0.1805(3) 0.3084(2) 0.6429(2) 0.0309(10) Uani 0.851(5) 1 d D U P A 3
H30A H 0.1714 0.2546 0.6593 0.037 Uiso 0.851(5) 1 calc R U P A 3
H30B H 0.2584 0.3171 0.6418 0.037 Uiso 0.851(5) 1 calc R U P A 3
C31A C 0.1411(4) 0.3653(3) 0.6970(2) 0.0386(12) Uani 0.851(5) 1 d D U P A 3
H31A H 0.1832 0.3568 0.7458 0.046 Uiso 0.851(5) 1 calc R U P A 3
C32A C 0.0220(4) 0.3505(3) 0.6995(3) 0.0455(12) Uani 0.851(5) 1 d D U P A 3
H32A H 0.0119 0.2967 0.7155 0.055 Uiso 0.851(5) 1 calc R U P A 3
H32B H -0.0041 0.3861 0.7345 0.055 Uiso 0.851(5) 1 calc R U P A 3
C33A C 0.1569(4) 0.4495(3) 0.6728(3) 0.0406(11) Uani 0.851(5) 1 d D U P A 3
H33A H 0.1313 0.4862 0.7071 0.049 Uiso 0.851(5) 1 calc R U P A 3
H33B H 0.2343 0.4597 0.6715 0.049 Uiso 0.851(5) 1 calc R U P A 3
C25B C 0.0720(18) 0.3894(11) 0.5294(9) 0.022(4) Uani 0.149(5) 1 d D U P A 4
H25C H 0.0099 0.3759 0.4926 0.027 Uiso 0.149(5) 1 calc R U P A 4
H25D H 0.1272 0.4156 0.5052 0.027 Uiso 0.149(5) 1 calc R U P A 4
C26B C 0.0348(19) 0.4438(11) 0.5868(10) 0.023(4) Uani 0.149(5) 1 d D U P A 4
H26B H 0.0004 0.4911 0.5628 0.028 Uiso 0.149(5) 1 calc R U P A 4
C27B C -0.0457(16) 0.4024(13) 0.6257(13) 0.031(6) Uani 0.149(5) 1 d D U P A 4
H27C H -0.1087 0.3859 0.5909 0.037 Uiso 0.149(5) 1 calc R U P A 4
H27D H -0.0715 0.4378 0.6610 0.037 Uiso 0.149(5) 1 calc R U P A 4
C28B C 0.0088(15) 0.3312(11) 0.6646(11) 0.025(5) Uani 0.149(5) 1 d D U P A 4
H28B H -0.0434 0.3040 0.6915 0.030 Uiso 0.149(5) 1 calc R U P A 4
C29B C 0.0454(15) 0.2755(10) 0.6075(10) 0.025(5) Uani 0.149(5) 1 d D U P A 4
H29C H 0.0837 0.2303 0.6316 0.030 Uiso 0.149(5) 1 calc R U P A 4
H29D H -0.0183 0.2565 0.5748 0.030 Uiso 0.149(5) 1 calc R U P A 4
C30B C 0.2270(14) 0.3433(11) 0.6179(10) 0.023(4) Uani 0.149(5) 1 d D U P A 4
H30C H 0.2656 0.2970 0.6395 0.028 Uiso 0.149(5) 1 calc R U P A 4
H30D H 0.2756 0.3722 0.5903 0.028 Uiso 0.149(5) 1 calc R U P A 4
C31B C 0.1904(15) 0.3955(11) 0.6771(10) 0.024(4) Uani 0.149(5) 1 d D U P A 4
H31B H 0.2542 0.4117 0.7124 0.029 Uiso 0.149(5) 1 calc R U P A 4
C32B C 0.1061(18) 0.3560(15) 0.7158(11) 0.031(6) Uani 0.149(5) 1 d D U P A 4
H32C H 0.1389 0.3100 0.7419 0.037 Uiso 0.149(5) 1 calc R U P A 4
H32D H 0.0834 0.3922 0.7516 0.037 Uiso 0.149(5) 1 calc R U P A 4
C33B C 0.1348(16) 0.4673(10) 0.6386(13) 0.023(5) Uani 0.149(5) 1 d D U P A 4
H33C H 0.1138 0.5038 0.6748 0.027 Uiso 0.149(5) 1 calc R U P A 4
H33D H 0.1862 0.4943 0.6118 0.027 Uiso 0.149(5) 1 calc R U P A 4
O34 O 0.4673(2) 0.2390(2) 0.5262(2) 0.0630(9) Uani 1 1 d . . . . .
N35 N 0.5097(3) 0.29426(18) 0.4873(2) 0.0427(8) Uani 1 1 d . . . . .
C36A C 0.5804(6) 0.3392(5) 0.5461(4) 0.044(2) Uani 0.536(8) 1 d D U P B 1
C37A C 0.6224(7) 0.4063(4) 0.5066(4) 0.043(2) Uani 0.536(8) 1 d D U P B 1
H37A H 0.5612 0.4409 0.4889 0.052 Uiso 0.536(8) 1 calc R U P B 1
H37B H 0.6738 0.4364 0.5410 0.052 Uiso 0.536(8) 1 calc R U P B 1
C38A C 0.6780(7) 0.3829(5) 0.4439(5) 0.046(2) Uani 0.536(8) 1 d D U P B 1
H38A H 0.7446 0.3535 0.4612 0.055 Uiso 0.536(8) 1 calc R U P B 1
H38B H 0.6982 0.4296 0.4183 0.055 Uiso 0.536(8) 1 calc R U P B 1
C39A C 0.5983(8) 0.3312(5) 0.3917(5) 0.046(2) Uani 0.536(8) 1 d D U P B 1
H39A H 0.5326 0.3611 0.3732 0.055 Uiso 0.536(8) 1 calc R U P B 1
H39B H 0.6333 0.3146 0.3503 0.055 Uiso 0.536(8) 1 calc R U P B 1
C40A C 0.5671(8) 0.2585(5) 0.4340(6) 0.043(3) Uani 0.536(8) 1 d D U P B 1
C41A C 0.5057(7) 0.3672(6) 0.5969(5) 0.051(2) Uani 0.536(8) 1 d D U P B 1
H41A H 0.5436 0.4049 0.6305 0.076 Uiso 0.536(8) 1 calc R U P B 1
H41B H 0.4827 0.3231 0.6238 0.076 Uiso 0.536(8) 1 calc R U P B 1
H41C H 0.4422 0.3918 0.5693 0.076 Uiso 0.536(8) 1 calc R U P B 1
C42A C 0.6685(8) 0.2892(8) 0.5884(6) 0.077(3) Uani 0.536(8) 1 d D U P B 1
H42A H 0.7250 0.2787 0.5587 0.115 Uiso 0.536(8) 1 calc R U P B 1
H42B H 0.6372 0.2402 0.6016 0.115 Uiso 0.536(8) 1 calc R U P B 1
H42C H 0.6999 0.3167 0.6320 0.115 Uiso 0.536(8) 1 calc R U P B 1
C43A C 0.6615(8) 0.2093(6) 0.4615(6) 0.046(2) Uani 0.536(8) 1 d D U P B 1
H43A H 0.6816 0.1778 0.4222 0.068 Uiso 0.536(8) 1 calc R U P B 1
H43B H 0.6428 0.1753 0.4995 0.068 Uiso 0.536(8) 1 calc R U P B 1
H43C H 0.7225 0.2424 0.4809 0.068 Uiso 0.536(8) 1 calc R U P B 1
C44A C 0.4812(7) 0.2037(5) 0.3917(5) 0.044(2) Uani 0.536(8) 1 d D U P B 1
H44A H 0.5095 0.1823 0.3499 0.052 Uiso 0.536(8) 1 calc R U P B 1
H44B H 0.4151 0.2330 0.3756 0.052 Uiso 0.536(8) 1 calc R U P B 1
H44C H 0.4651 0.1613 0.4231 0.052 Uiso 0.536(8) 1 calc R U P B 1
C36B C 0.5642(7) 0.3706(6) 0.5219(5) 0.038(2) Uani 0.464(8) 1 d D U P B 2
C37B C 0.5836(7) 0.4271(5) 0.4639(5) 0.041(2) Uani 0.464(8) 1 d D U P B 2
H37C H 0.6270 0.4711 0.4862 0.050 Uiso 0.464(8) 1 calc R U P B 2
H37D H 0.5133 0.4479 0.4409 0.050 Uiso 0.464(8) 1 calc R U P B 2
C38B C 0.6422(8) 0.3910(6) 0.4061(6) 0.050(2) Uani 0.464(8) 1 d D U P B 2
H38C H 0.6577 0.4315 0.3718 0.060 Uiso 0.464(8) 1 calc R U P B 2
H38D H 0.7118 0.3688 0.4288 0.060 Uiso 0.464(8) 1 calc R U P B 2
C39B C 0.5746(11) 0.3282(6) 0.3662(7) 0.059(3) Uani 0.464(8) 1 d D U P B 2
H39C H 0.5065 0.3510 0.3416 0.070 Uiso 0.464(8) 1 calc R U P B 2
H39D H 0.6140 0.3058 0.3291 0.070 Uiso 0.464(8) 1 calc R U P B 2
C40B C 0.5491(9) 0.2656(6) 0.4156(6) 0.037(3) Uani 0.464(8) 1 d D U P B 2
C41B C 0.4886(7) 0.4058(6) 0.5709(5) 0.038(2) Uani 0.464(8) 1 d D U P B 2
H41D H 0.5256 0.4485 0.5988 0.057 Uiso 0.464(8) 1 calc R U P B 2
H41E H 0.4690 0.3660 0.6038 0.057 Uiso 0.464(8) 1 calc R U P B 2
H41F H 0.4232 0.4255 0.5415 0.057 Uiso 0.464(8) 1 calc R U P B 2
C42B C 0.6686(7) 0.3475(6) 0.5714(6) 0.053(3) Uani 0.464(8) 1 d D U P B 2
H42D H 0.7237 0.3322 0.5420 0.080 Uiso 0.464(8) 1 calc R U P B 2
H42E H 0.6536 0.3039 0.6019 0.080 Uiso 0.464(8) 1 calc R U P B 2
H42F H 0.6950 0.3916 0.6018 0.080 Uiso 0.464(8) 1 calc R U P B 2
C43B C 0.6399(11) 0.2079(7) 0.4297(9) 0.062(4) Uani 0.464(8) 1 d D U P B 2
H43D H 0.7060 0.2345 0.4512 0.093 Uiso 0.464(8) 1 calc R U P B 2
H43E H 0.6517 0.1837 0.3843 0.093 Uiso 0.464(8) 1 calc R U P B 2
H43F H 0.6212 0.1679 0.4628 0.093 Uiso 0.464(8) 1 calc R U P B 2
C44B C 0.4564(11) 0.2258(10) 0.3665(9) 0.080(4) Uani 0.464(8) 1 d D U P B 2
H44D H 0.4838 0.2039 0.3246 0.120 Uiso 0.464(8) 1 calc R U P B 2
H44E H 0.3998 0.2638 0.3505 0.120 Uiso 0.464(8) 1 calc R U P B 2
H44F H 0.4263 0.1842 0.3930 0.120 Uiso 0.464(8) 1 calc R U P B 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O34 2.026(3) . ?
Pd1 N35 2.091(3) . ?
Pd1 P3 2.3161(8) . ?
Pd1 Cl2A 2.341(15) . ?
Pd1 Cl2B 2.354(5) . ?
Cl2A Cl2B 0.52(3) . ?
P3 C24 1.915(3) . ?
P3 C14 1.924(3) . ?
P3 C4 1.929(3) . ?
C4 C5 1.530(5) . ?
C4 C9 1.545(4) . ?
C4 C13 1.552(5) . ?
C5 C6 1.552(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C12 1.496(6) . ?
C6 C7 1.542(6) . ?
C6 H6 1.0000 . ?
C7 C8 1.520(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.511(6) . ?
C8 C9 1.545(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.512(6) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.502(7) . ?
C11 C13 1.551(5) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C19 1.536(5) . ?
C14 C20 1.541(5) . ?
C14 C15 1.544(5) . ?
C15 C16 1.561(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C22 1.499(7) . ?
C16 C17 1.532(6) . ?
C16 H16 1.0000 . ?
C17 C18 1.500(7) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.507(7) . ?
C18 C19 1.553(5) . ?
C18 H18 1.0000 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.549(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.484(8) . ?
C21 C23 1.510(6) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C29B 1.476(19) . ?
C24 C25B 1.484(18) . ?
C24 C30A 1.547(4) . ?
C24 C25A 1.558(5) . ?
C24 C29A 1.568(5) . ?
C24 C30B 1.613(18) . ?
C25A C26A 1.534(5) . ?
C25A H25A 0.9900 . ?
C25A H25B 0.9900 . ?
C26A C27A 1.523(7) . ?
C26A C33A 1.540(6) . ?
C26A H26A 1.0000 . ?
C27A C28A 1.527(7) . ?
C27A H27A 0.9900 . ?
C27A H27B 0.9900 . ?
C28A C32A 1.517(6) . ?
C28A C29A 1.552(6) . ?
C28A H28A 1.0000 . ?
C29A H29A 0.9900 . ?
C29A H29B 0.9900 . ?
C30A C31A 1.545(6) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C31A C32A 1.521(8) . ?
C31A C33A 1.544(7) . ?
C31A H31A 1.0000 . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C25B C26B 1.553(17) . ?
C25B H25C 0.9900 . ?
C25B H25D 0.9900 . ?
C26B C27B 1.508(18) . ?
C26B C33B 1.525(18) . ?
C26B H26B 1.0000 . ?
C27B C28B 1.538(18) . ?
C27B H27C 0.9900 . ?
C27B H27D 0.9900 . ?
C28B C32B 1.501(18) . ?
C28B C29B 1.560(18) . ?
C28B H28B 1.0000 . ?
C29B H29C 0.9900 . ?
C29B H29D 0.9900 . ?
C30B C31B 1.554(17) . ?
C30B H30C 0.9900 . ?
C30B H30D 0.9900 . ?
C31B C32B 1.528(17) . ?
C31B C33B 1.548(18) . ?
C31B H31B 1.0000 . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
O34 N35 1.357(5) . ?
N35 C40A 1.455(11) . ?
N35 C36A 1.523(9) . ?
N35 C36B 1.580(9) . ?
N35 C40B 1.582(11) . ?
C36A C37A 1.511(11) . ?
C36A C41A 1.511(10) . ?
C36A C42A 1.529(12) . ?
C37A C38A 1.510(10) . ?
C37A H37A 0.9900 . ?
C37A H37B 0.9900 . ?
C38A C39A 1.573(11) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C39A C40A 1.564(11) . ?
C39A H39A 0.9900 . ?
C39A H39B 0.9900 . ?
C40A C43A 1.486(12) . ?
C40A C44A 1.561(11) . ?
C41A H41A 0.9800 . ?
C41A H41B 0.9800 . ?
C41A H41C 0.9800 . ?
C42A H42A 0.9800 . ?
C42A H42B 0.9800 . ?
C42A H42C 0.9800 . ?
C43A H43A 0.9800 . ?
C43A H43B 0.9800 . ?
C43A H43C 0.9800 . ?
C44A H44A 0.9800 . ?
C44A H44B 0.9800 . ?
C44A H44C 0.9800 . ?
C36B C37B 1.509(12) . ?
C36B C41B 1.539(10) . ?
C36B C42B 1.543(12) . ?
C37B C38B 1.530(11) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B C39B 1.506(14) . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C39B C40B 1.490(13) . ?
C39B H39C 0.9900 . ?
C39B H39D 0.9900 . ?
C40B C43B 1.506(13) . ?
C40B C44B 1.537(13) . ?
C41B H41D 0.9800 . ?
C41B H41E 0.9800 . ?
C41B H41F 0.9800 . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?

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
O34 Pd1 N35 38.45(13) . . ?
O34 Pd1 P3 111.97(9) . . ?
N35 Pd1 P3 150.34(10) . . ?
O34 Pd1 Cl2A 142.6(3) . . ?
N35 Pd1 Cl2A 105.5(4) . . ?
P3 Pd1 Cl2A 103.9(4) . . ?
O34 Pd1 Cl2B 145.96(17) . . ?
N35 Pd1 Cl2B 107.51(17) . . ?
P3 Pd1 Cl2B 102.03(15) . . ?
Cl2A Pd1 Cl2B 12.6(6) . . ?
Cl2B Cl2A Pd1 85(2) . . ?
Cl2A Cl2B Pd1 82(2) . . ?
C24 P3 C14 109.35(14) . . ?
C24 P3 C4 109.52(14) . . ?
C14 P3 C4 109.26(13) . . ?
C24 P3 Pd1 110.55(10) . . ?
C14 P3 Pd1 110.14(11) . . ?
C4 P3 Pd1 107.99(10) . . ?
C5 C4 C9 107.2(3) . . ?
C5 C4 C13 110.3(3) . . ?
C9 C4 C13 106.4(3) . . ?
C5 C4 P3 107.9(2) . . ?
C9 C4 P3 109.4(2) . . ?
C13 C4 P3 115.3(2) . . ?
C4 C5 C6 111.3(3) . . ?
C4 C5 H5A 109.4 . . ?
C6 C5 H5A 109.4 . . ?
C4 C5 H5B 109.4 . . ?
C6 C5 H5B 109.4 . . ?
H5A C5 H5B 108.0 . . ?
C12 C6 C7 110.5(3) . . ?
C12 C6 C5 108.7(3) . . ?
C7 C6 C5 109.0(3) . . ?
C12 C6 H6 109.5 . . ?
C7 C6 H6 109.5 . . ?
C5 C6 H6 109.5 . . ?
C8 C7 C6 107.6(3) . . ?
C8 C7 H7A 110.2 . . ?
C6 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
C6 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C10 C8 C7 110.1(3) . . ?
C10 C8 C9 109.7(3) . . ?
C7 C8 C9 110.1(3) . . ?
C10 C8 H8 109.0 . . ?
C7 C8 H8 109.0 . . ?
C9 C8 H8 109.0 . . ?
C8 C9 C4 110.7(3) . . ?
C8 C9 H9A 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C8 C10 C11 109.5(3) . . ?
C8 C10 H10A 109.8 . . ?
C11 C10 H10A 109.8 . . ?
C8 C10 H10B 109.8 . . ?
C11 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C12 C11 C10 109.3(4) . . ?
C12 C11 C13 111.5(4) . . ?
C10 C11 C13 108.6(3) . . ?
C12 C11 H11 109.2 . . ?
C10 C11 H11 109.2 . . ?
C13 C11 H11 109.2 . . ?
C6 C12 C11 110.7(3) . . ?
C6 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C11 C13 C4 109.1(3) . . ?
C11 C13 H13A 109.9 . . ?
C4 C13 H13A 109.9 . . ?
C11 C13 H13B 109.9 . . ?
C4 C13 H13B 109.9 . . ?
H13A C13 H13B 108.3 . . ?
C19 C14 C20 106.4(3) . . ?
C19 C14 C15 108.4(3) . . ?
C20 C14 C15 109.1(3) . . ?
C19 C14 P3 110.7(2) . . ?
C20 C14 P3 107.0(2) . . ?
C15 C14 P3 114.8(2) . . ?
C14 C15 C16 109.8(3) . . ?
C14 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C22 C16 C17 110.5(4) . . ?
C22 C16 C15 109.0(4) . . ?
C17 C16 C15 108.7(3) . . ?
C22 C16 H16 109.5 . . ?
C17 C16 H16 109.5 . . ?
C15 C16 H16 109.5 . . ?
C18 C17 C16 109.3(3) . . ?
C18 C17 H17A 109.8 . . ?
C16 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
C17 C18 C23 110.4(4) . . ?
C17 C18 C19 109.1(3) . . ?
C23 C18 C19 109.1(4) . . ?
C17 C18 H18 109.4 . . ?
C23 C18 H18 109.4 . . ?
C19 C18 H18 109.4 . . ?
C14 C19 C18 110.9(3) . . ?
C14 C19 H19A 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 108.0 . . ?
C14 C20 C21 110.1(3) . . ?
C14 C20 H20A 109.6 . . ?
C21 C20 H20A 109.6 . . ?
C14 C20 H20B 109.6 . . ?
C21 C20 H20B 109.6 . . ?
H20A C20 H20B 108.2 . . ?
C22 C21 C23 110.4(4) . . ?
C22 C21 C20 110.5(4) . . ?
C23 C21 C20 108.6(4) . . ?
C22 C21 H21 109.1 . . ?
C23 C21 H21 109.1 . . ?
C20 C21 H21 109.1 . . ?
C21 C22 C16 110.4(3) . . ?
C21 C22 H22A 109.6 . . ?
C16 C22 H22A 109.6 . . ?
C21 C22 H22B 109.6 . . ?
C16 C22 H22B 109.6 . . ?
H22A C22 H22B 108.1 . . ?
C18 C23 C21 109.5(3) . . ?
C18 C23 H23A 109.8 . . ?
C21 C23 H23A 109.8 . . ?
C18 C23 H23B 109.8 . . ?
C21 C23 H23B 109.8 . . ?
H23A C23 H23B 108.2 . . ?
C29B C24 C25B 115.7(11) . . ?
C30A C24 C25A 106.3(3) . . ?
C30A C24 C29A 107.0(3) . . ?
C25A C24 C29A 108.5(3) . . ?
C29B C24 C30B 110.4(10) . . ?
C25B C24 C30B 107.3(11) . . ?
C29B C24 P3 112.3(7) . . ?
C25B C24 P3 109.7(7) . . ?
C30A C24 P3 110.9(2) . . ?
C25A C24 P3 108.1(2) . . ?
C29A C24 P3 115.6(2) . . ?
C30B C24 P3 100.2(6) . . ?
C26A C25A C24 111.5(3) . . ?
C26A C25A H25A 109.3 . . ?
C24 C25A H25A 109.3 . . ?
C26A C25A H25B 109.3 . . ?
C24 C25A H25B 109.3 . . ?
H25A C25A H25B 108.0 . . ?
C27A C26A C25A 110.3(4) . . ?
C27A C26A C33A 109.6(4) . . ?
C25A C26A C33A 109.3(3) . . ?
C27A C26A H26A 109.2 . . ?
C25A C26A H26A 109.2 . . ?
C33A C26A H26A 109.2 . . ?
C26A C27A C28A 109.7(3) . . ?
C26A C27A H27A 109.7 . . ?
C28A C27A H27A 109.7 . . ?
C26A C27A H27B 109.7 . . ?
C28A C27A H27B 109.7 . . ?
H27A C27A H27B 108.2 . . ?
C32A C28A C27A 110.0(4) . . ?
C32A C28A C29A 109.6(4) . . ?
C27A C28A C29A 109.4(3) . . ?
C32A C28A H28A 109.3 . . ?
C27A C28A H28A 109.3 . . ?
C29A C28A H28A 109.3 . . ?
C28A C29A C24 110.2(3) . . ?
C28A C29A H29A 109.6 . . ?
C24 C29A H29A 109.6 . . ?
C28A C29A H29B 109.6 . . ?
C24 C29A H29B 109.6 . . ?
H29A C29A H29B 108.1 . . ?
C31A C30A C24 112.1(3) . . ?
C31A C30A H30A 109.2 . . ?
C24 C30A H30A 109.2 . . ?
C31A C30A H30B 109.2 . . ?
C24 C30A H30B 109.2 . . ?
H30A C30A H30B 107.9 . . ?
C32A C31A C33A 109.6(4) . . ?
C32A C31A C30A 108.8(4) . . ?
C33A C31A C30A 109.7(4) . . ?
C32A C31A H31A 109.6 . . ?
C33A C31A H31A 109.6 . . ?
C30A C31A H31A 109.6 . . ?
C28A C32A C31A 110.1(4) . . ?
C28A C32A H32A 109.6 . . ?
C31A C32A H32A 109.6 . . ?
C28A C32A H32B 109.6 . . ?
C31A C32A H32B 109.6 . . ?
H32A C32A H32B 108.1 . . ?
C26A C33A C31A 108.4(3) . . ?
C26A C33A H33A 110.0 . . ?
C31A C33A H33A 110.0 . . ?
C26A C33A H33B 110.0 . . ?
C31A C33A H33B 110.0 . . ?
H33A C33A H33B 108.4 . . ?
C24 C25B C26B 108.0(12) . . ?
C24 C25B H25C 110.1 . . ?
C26B C25B H25C 110.1 . . ?
C24 C25B H25D 110.1 . . ?
C26B C25B H25D 110.1 . . ?
H25C C25B H25D 108.4 . . ?
C27B C26B C33B 111.2(15) . . ?
C27B C26B C25B 110.0(16) . . ?
C33B C26B C25B 107.7(17) . . ?
C27B C26B H26B 109.3 . . ?
C33B C26B H26B 109.3 . . ?
C25B C26B H26B 109.3 . . ?
C26B C27B C28B 109.1(14) . . ?
C26B C27B H27C 109.9 . . ?
C28B C27B H27C 109.9 . . ?
C26B C27B H27D 109.9 . . ?
C28B C27B H27D 109.9 . . ?
H27C C27B H27D 108.3 . . ?
C32B C28B C27B 109.9(16) . . ?
C32B C28B C29B 108.9(15) . . ?
C27B C28B C29B 108.6(16) . . ?
C32B C28B H28B 109.8 . . ?
C27B C28B H28B 109.8 . . ?
C29B C28B H28B 109.8 . . ?
C24 C29B C28B 108.6(13) . . ?
C24 C29B H29C 110.0 . . ?
C28B C29B H29C 110.0 . . ?
C24 C29B H29D 110.0 . . ?
C28B C29B H29D 110.0 . . ?
H29C C29B H29D 108.4 . . ?
C31B C30B C24 105.9(12) . . ?
C31B C30B H30C 110.5 . . ?
C24 C30B H30C 110.5 . . ?
C31B C30B H30D 110.5 . . ?
C24 C30B H30D 110.5 . . ?
H30C C30B H30D 108.7 . . ?
C32B C31B C33B 106.6(15) . . ?
C32B C31B C30B 112.2(16) . . ?
C33B C31B C30B 106.8(14) . . ?
C32B C31B H31B 110.4 . . ?
C33B C31B H31B 110.4 . . ?
C30B C31B H31B 110.4 . . ?
C28B C32B C31B 112.0(15) . . ?
C28B C32B H32C 109.2 . . ?
C31B C32B H32C 109.2 . . ?
C28B C32B H32D 109.2 . . ?
C31B C32B H32D 109.2 . . ?
H32C C32B H32D 107.9 . . ?
C26B C33B C31B 110.9(14) . . ?
C26B C33B H33C 109.5 . . ?
C31B C33B H33C 109.5 . . ?
C26B C33B H33D 109.5 . . ?
C31B C33B H33D 109.5 . . ?
H33C C33B H33D 108.0 . . ?
N35 O34 Pd1 73.38(19) . . ?
O34 N35 C40A 110.2(4) . . ?
O34 N35 C36A 101.5(4) . . ?
C40A N35 C36A 115.0(5) . . ?
O34 N35 C36B 123.0(5) . . ?
O34 N35 C40B 115.8(5) . . ?
C36B N35 C40B 116.2(5) . . ?
O34 N35 Pd1 68.17(18) . . ?
C40A N35 Pd1 123.4(5) . . ?
C36A N35 Pd1 120.7(3) . . ?
C36B N35 Pd1 111.0(4) . . ?
C40B N35 Pd1 111.8(5) . . ?
C37A C36A C41A 110.9(7) . . ?
C37A C36A N35 104.0(6) . . ?
C41A C36A N35 105.8(6) . . ?
C37A C36A C42A 114.4(7) . . ?
C41A C36A C42A 108.5(8) . . ?
N35 C36A C42A 112.9(8) . . ?
C38A C37A C36A 114.3(6) . . ?
C38A C37A H37A 108.7 . . ?
C36A C37A H37A 108.7 . . ?
C38A C37A H37B 108.7 . . ?
C36A C37A H37B 108.7 . . ?
H37A C37A H37B 107.6 . . ?
C37A C38A C39A 108.5(6) . . ?
C37A C38A H38A 110.0 . . ?
C39A C38A H38A 110.0 . . ?
C37A C38A H38B 110.0 . . ?
C39A C38A H38B 110.0 . . ?
H38A C38A H38B 108.4 . . ?
C40A C39A C38A 108.7(8) . . ?
C40A C39A H39A 110.0 . . ?
C38A C39A H39A 110.0 . . ?
C40A C39A H39B 110.0 . . ?
C38A C39A H39B 110.0 . . ?
H39A C39A H39B 108.3 . . ?
N35 C40A C43A 116.8(8) . . ?
N35 C40A C44A 103.6(7) . . ?
C43A C40A C44A 106.5(8) . . ?
N35 C40A C39A 101.3(7) . . ?
C43A C40A C39A 113.0(8) . . ?
C44A C40A C39A 115.6(9) . . ?
C36A C41A H41A 109.5 . . ?
C36A C41A H41B 109.5 . . ?
H41A C41A H41B 109.5 . . ?
C36A C41A H41C 109.5 . . ?
H41A C41A H41C 109.5 . . ?
H41B C41A H41C 109.5 . . ?
C36A C42A H42A 109.5 . . ?
C36A C42A H42B 109.5 . . ?
H42A C42A H42B 109.5 . . ?
C36A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C40A C43A H43A 109.5 . . ?
C40A C43A H43B 109.5 . . ?
H43A C43A H43B 109.5 . . ?
C40A C43A H43C 109.5 . . ?
H43A C43A H43C 109.5 . . ?
H43B C43A H43C 109.5 . . ?
C40A C44A H44A 109.5 . . ?
C40A C44A H44B 109.5 . . ?
H44A C44A H44B 109.5 . . ?
C40A C44A H44C 109.5 . . ?
H44A C44A H44C 109.5 . . ?
H44B C44A H44C 109.5 . . ?
C37B C36B C41B 110.9(8) . . ?
C37B C36B C42B 113.1(8) . . ?
C41B C36B C42B 106.4(7) . . ?
C37B C36B N35 110.3(6) . . ?
C41B C36B N35 108.0(6) . . ?
C42B C36B N35 108.0(7) . . ?
C36B C37B C38B 113.2(7) . . ?
C36B C37B H37C 108.9 . . ?
C38B C37B H37C 108.9 . . ?
C36B C37B H37D 108.9 . . ?
C38B C37B H37D 108.9 . . ?
H37C C37B H37D 107.7 . . ?
C39B C38B C37B 110.8(8) . . ?
C39B C38B H38C 109.5 . . ?
C37B C38B H38C 109.5 . . ?
C39B C38B H38D 109.5 . . ?
C37B C38B H38D 109.5 . . ?
H38C C38B H38D 108.1 . . ?
C40B C39B C38B 111.5(10) . . ?
C40B C39B H39C 109.3 . . ?
C38B C39B H39C 109.3 . . ?
C40B C39B H39D 109.3 . . ?
C38B C39B H39D 109.3 . . ?
H39C C39B H39D 108.0 . . ?
C39B C40B C43B 111.4(10) . . ?
C39B C40B C44B 99.3(11) . . ?
C43B C40B C44B 107.2(10) . . ?
C39B C40B N35 115.3(8) . . ?
C43B C40B N35 112.2(10) . . ?
C44B C40B N35 110.5(9) . . ?
C36B C41B H41D 109.5 . . ?
C36B C41B H41E 109.5 . . ?
H41D C41B H41E 109.5 . . ?
C36B C41B H41F 109.5 . . ?
H41D C41B H41F 109.5 . . ?
H41E C41B H41F 109.5 . . ?
C36B C42B H42D 109.5 . . ?
C36B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C36B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C40B C43B H43D 109.5 . . ?
C40B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C40B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C40B C44B H44D 109.5 . . ?
C40B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C40B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?

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
C9 C4 C5 C6 58.8(4) . . . . ?
C13 C4 C5 C6 -56.7(4) . . . . ?
P3 C4 C5 C6 176.5(3) . . . . ?
C4 C5 C6 C12 59.0(4) . . . . ?
C4 C5 C6 C7 -61.5(5) . . . . ?
C12 C6 C7 C8 -58.6(4) . . . . ?
C5 C6 C7 C8 60.9(4) . . . . ?
C6 C7 C8 C10 59.6(4) . . . . ?
C6 C7 C8 C9 -61.4(4) . . . . ?
C10 C8 C9 C4 -59.7(4) . . . . ?
C7 C8 C9 C4 61.6(4) . . . . ?
C5 C4 C9 C8 -58.3(4) . . . . ?
C13 C4 C9 C8 59.7(4) . . . . ?
P3 C4 C9 C8 -175.1(3) . . . . ?
C7 C8 C10 C11 -61.4(4) . . . . ?
C9 C8 C10 C11 59.9(4) . . . . ?
C8 C10 C11 C12 59.8(4) . . . . ?
C8 C10 C11 C13 -62.0(5) . . . . ?
C7 C6 C12 C11 59.3(4) . . . . ?
C5 C6 C12 C11 -60.4(4) . . . . ?
C10 C11 C12 C6 -59.1(4) . . . . ?
C13 C11 C12 C6 60.9(4) . . . . ?
C12 C11 C13 C4 -56.7(4) . . . . ?
C10 C11 C13 C4 63.7(5) . . . . ?
C5 C4 C13 C11 54.3(4) . . . . ?
C9 C4 C13 C11 -61.6(4) . . . . ?
P3 C4 C13 C11 176.9(3) . . . . ?
C19 C14 C15 C16 58.1(4) . . . . ?
C20 C14 C15 C16 -57.4(4) . . . . ?
P3 C14 C15 C16 -177.4(3) . . . . ?
C14 C15 C16 C22 59.9(5) . . . . ?
C14 C15 C16 C17 -60.6(5) . . . . ?
C22 C16 C17 C18 -57.2(4) . . . . ?
C15 C16 C17 C18 62.4(5) . . . . ?
C16 C17 C18 C23 58.1(4) . . . . ?
C16 C17 C18 C19 -61.8(4) . . . . ?
C20 C14 C19 C18 59.4(4) . . . . ?
C15 C14 C19 C18 -57.9(4) . . . . ?
P3 C14 C19 C18 175.2(3) . . . . ?
C17 C18 C19 C14 60.3(5) . . . . ?
C23 C18 C19 C14 -60.4(5) . . . . ?
C19 C14 C20 C21 -60.6(4) . . . . ?
C15 C14 C20 C21 56.2(4) . . . . ?
P3 C14 C20 C21 -179.0(3) . . . . ?
C14 C20 C21 C22 -58.3(5) . . . . ?
C14 C20 C21 C23 62.9(5) . . . . ?
C23 C21 C22 C16 -59.0(4) . . . . ?
C20 C21 C22 C16 61.2(4) . . . . ?
C17 C16 C22 C21 57.8(4) . . . . ?
C15 C16 C22 C21 -61.6(4) . . . . ?
C17 C18 C23 C21 -59.5(4) . . . . ?
C19 C18 C23 C21 60.4(5) . . . . ?
C22 C21 C23 C18 59.5(4) . . . . ?
C20 C21 C23 C18 -61.8(5) . . . . ?
C30A C24 C25A C26A -59.0(4) . . . . ?
C29A C24 C25A C26A 55.9(4) . . . . ?
P3 C24 C25A C26A -178.1(3) . . . . ?
C24 C25A C26A C27A -58.2(4) . . . . ?
C24 C25A C26A C33A 62.3(5) . . . . ?
C25A C26A C27A C28A 60.3(4) . . . . ?
C33A C26A C27A C28A -60.1(5) . . . . ?
C26A C27A C28A C32A 59.1(5) . . . . ?
C26A C27A C28A C29A -61.3(4) . . . . ?
C32A C28A C29A C24 -60.4(5) . . . . ?
C27A C28A C29A C24 60.3(4) . . . . ?
C30A C24 C29A C28A 57.6(4) . . . . ?
C25A C24 C29A C28A -56.8(4) . . . . ?
P3 C24 C29A C28A -178.3(3) . . . . ?
C25A C24 C30A C31A 57.7(5) . . . . ?
C29A C24 C30A C31A -58.1(4) . . . . ?
P3 C24 C30A C31A 175.0(3) . . . . ?
C24 C30A C31A C32A 59.9(5) . . . . ?
C24 C30A C31A C33A -59.9(5) . . . . ?
C27A C28A C32A C31A -59.1(5) . . . . ?
C29A C28A C32A C31A 61.2(5) . . . . ?
C33A C31A C32A C28A 59.9(5) . . . . ?
C30A C31A C32A C28A -60.0(5) . . . . ?
C27A C26A C33A C31A 60.4(5) . . . . ?
C25A C26A C33A C31A -60.7(5) . . . . ?
C32A C31A C33A C26A -60.1(5) . . . . ?
C30A C31A C33A C26A 59.3(5) . . . . ?
C29B C24 C25B C26B 57.0(18) . . . . ?
C30B C24 C25B C26B -66.8(17) . . . . ?
P3 C24 C25B C26B -174.7(12) . . . . ?
C24 C25B C26B C27B -57(2) . . . . ?
C24 C25B C26B C33B 63.9(19) . . . . ?
C33B C26B C27B C28B -57(2) . . . . ?
C25B C26B C27B C28B 62(2) . . . . ?
C26B C27B C28B C32B 58(2) . . . . ?
C26B C27B C28B C29B -61(2) . . . . ?
C25B C24 C29B C28B -57.5(17) . . . . ?
C30B C24 C29B C28B 64.5(15) . . . . ?
P3 C24 C29B C28B 175.5(10) . . . . ?
C32B C28B C29B C24 -62.6(19) . . . . ?
C27B C28B C29B C24 57.1(18) . . . . ?
C29B C24 C30B C31B -60.0(15) . . . . ?
C25B C24 C30B C31B 66.9(15) . . . . ?
P3 C24 C30B C31B -178.6(11) . . . . ?
C24 C30B C31B C32B 54.3(18) . . . . ?
C24 C30B C31B C33B -62.1(17) . . . . ?
C27B C28B C32B C31B -61(2) . . . . ?
C29B C28B C32B C31B 58(2) . . . . ?
C33B C31B C32B C28B 60(2) . . . . ?
C30B C31B C32B C28B -57(2) . . . . ?
C27B C26B C33B C31B 59(2) . . . . ?
C25B C26B C33B C31B -61.4(19) . . . . ?
C32B C31B C33B C26B -58(2) . . . . ?
C30B C31B C33B C26B 62.3(19) . . . . ?
Pd1 O34 N35 C40A -119.0(5) . . . . ?
Pd1 O34 N35 C36A 118.7(4) . . . . ?
Pd1 O34 N35 C36B 101.5(5) . . . . ?
Pd1 O34 N35 C40B -104.5(5) . . . . ?
O34 N35 C36A C37A -175.1(5) . . . . ?
C40A N35 C36A C37A 66.0(8) . . . . ?
Pd1 N35 C36A C37A -103.8(5) . . . . ?
O34 N35 C36A C41A -58.2(7) . . . . ?
C40A N35 C36A C41A -177.1(7) . . . . ?
Pd1 N35 C36A C41A 13.1(8) . . . . ?
O34 N35 C36A C42A 60.4(7) . . . . ?
C40A N35 C36A C42A -58.5(9) . . . . ?
Pd1 N35 C36A C42A 131.7(6) . . . . ?
C41A C36A C37A C38A -167.6(7) . . . . ?
N35 C36A C37A C38A -54.3(9) . . . . ?
C42A C36A C37A C38A 69.3(10) . . . . ?
C36A C37A C38A C39A 55.1(10) . . . . ?
C37A C38A C39A C40A -59.1(9) . . . . ?
O34 N35 C40A C43A -62.1(8) . . . . ?
C36A N35 C40A C43A 51.8(9) . . . . ?
Pd1 N35 C40A C43A -138.8(6) . . . . ?
O34 N35 C40A C44A 54.6(8) . . . . ?
C36A N35 C40A C44A 168.5(7) . . . . ?
Pd1 N35 C40A C44A -22.0(8) . . . . ?
O34 N35 C40A C39A 174.7(6) . . . . ?
C36A N35 C40A C39A -71.4(9) . . . . ?
Pd1 N35 C40A C39A 98.1(6) . . . . ?
C38A C39A C40A N35 64.4(8) . . . . ?
C38A C39A C40A C43A -61.4(10) . . . . ?
C38A C39A C40A C44A 175.6(7) . . . . ?
O34 N35 C36B C37B -169.0(5) . . . . ?
C40B N35 C36B C37B 37.1(9) . . . . ?
Pd1 N35 C36B C37B -92.1(6) . . . . ?
O34 N35 C36B C41B -47.7(9) . . . . ?
C40B N35 C36B C41B 158.4(8) . . . . ?
Pd1 N35 C36B C41B 29.2(8) . . . . ?
O34 N35 C36B C42B 67.0(7) . . . . ?
C40B N35 C36B C42B -86.9(9) . . . . ?
Pd1 N35 C36B C42B 143.9(6) . . . . ?
C41B C36B C37B C38B -170.2(8) . . . . ?
C42B C36B C37B C38B 70.4(10) . . . . ?
N35 C36B C37B C38B -50.6(9) . . . . ?
C36B C37B C38B C39B 63.6(11) . . . . ?
C37B C38B C39B C40B -59.2(12) . . . . ?
C38B C39B C40B C43B -83.3(12) . . . . ?
C38B C39B C40B C44B 164.0(10) . . . . ?
C38B C39B C40B N35 46.0(13) . . . . ?
O34 N35 C40B C39B 168.2(8) . . . . ?
C36B N35 C40B C39B -36.0(11) . . . . ?
Pd1 N35 C40B C39B 92.8(9) . . . . ?
O34 N35 C40B C43B -62.9(9) . . . . ?
C36B N35 C40B C43B 92.9(9) . . . . ?
Pd1 N35 C40B C43B -138.3(7) . . . . ?
O34 N35 C40B C44B 56.7(11) . . . . ?
C36B N35 C40B C44B -147.5(10) . . . . ?
Pd1 N35 C40B C44B -18.8(10) . . . . ?

_refine_diff_density_max         1.840
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.087



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_PDJPW2a_0m
_database_code_depnum_ccdc_archive 'CCDC 2264688'
loop_
_audit_author_name
_audit_author_address
'Phil Jeffrey'
;Princeton University
United States of America
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            PW2
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H30 Br P Pd'
_chemical_formula_weight         403.65

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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.5537(2)
_cell_length_b                   9.5525(2)
_cell_length_c                   10.1463(2)
_cell_angle_alpha                91.5542(9)
_cell_angle_beta                 91.4639(9)
_cell_angle_gamma                94.1010(9)
_cell_volume                     826.31(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    99
_cell_measurement_theta_min      4.2338
_cell_measurement_theta_max      28.3275

_exptl_crystal_description       prism
_exptl_crystal_colour            'translucent intense yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.622
_exptl_crystal_F_000             408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.209
_exptl_crystal_size_min          0.188
_exptl_absorpt_coefficient_mu    3.616
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6038
_exptl_absorpt_correction_T_max  0.7480
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus tube'
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            64284
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.009
_diffrn_reflns_theta_max         40.248
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             10242
_reflns_number_gt                9583
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker Instrument Service v2014.11.0.1'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
; 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0175P)²+0.2298P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10242
_refine_ls_number_parameters     155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0180
_refine_ls_R_factor_gt           0.0155
_refine_ls_wR_factor_ref         0.0378
_refine_ls_wR_factor_gt          0.0371
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.29417(2) 0.24514(2) 0.51727(2) 0.01014(1) Uani 1 1 d . . . . .
Br1 Br 0.33942(2) 0.21465(2) 0.75528(2) 0.01566(2) Uani 1 1 d . . . . .
P1 P 0.29379(2) 0.25578(2) 0.29559(2) 0.00870(3) Uani 1 1 d . . . . .
C1 C 0.19029(8) 0.09102(7) 0.21779(7) 0.01266(10) Uani 1 1 d . . . . .
C2 C 0.19041(10) 0.08563(9) 0.06648(8) 0.01854(12) Uani 1 1 d . . . . .
H2A H 0.1442 -0.0060 0.0337 0.028 Uiso 1 1 calc R U . . .
H2B H 0.2984 0.0994 0.0368 0.028 Uiso 1 1 calc R U . . .
H2C H 0.1287 0.1600 0.0323 0.028 Uiso 1 1 calc R U . . .
C3 C 0.26759(10) -0.03843(8) 0.26879(9) 0.01875(13) Uani 1 1 d . . . . .
H3A H 0.2044 -0.1238 0.2397 0.028 Uiso 1 1 calc R U . . .
H3B H 0.2745 -0.0333 0.3654 0.028 Uiso 1 1 calc R U . . .
H3C H 0.3731 -0.0407 0.2338 0.028 Uiso 1 1 calc R U . . .
C4 C 0.02035(9) 0.07604(9) 0.26572(9) 0.01835(12) Uani 1 1 d . . . . .
H4A H -0.0359 0.1559 0.2364 0.028 Uiso 1 1 calc R U . . .
H4B H 0.0214 0.0740 0.3623 0.028 Uiso 1 1 calc R U . . .
H4C H -0.0324 -0.0114 0.2290 0.028 Uiso 1 1 calc R U . . .
C5 C 0.51472(7) 0.25002(7) 0.28131(7) 0.01159(9) Uani 1 1 d . . . . .
C6 C 0.57323(9) 0.19357(9) 0.14935(8) 0.01667(12) Uani 1 1 d . . . . .
H6A H 0.5357 0.2499 0.0774 0.025 Uiso 1 1 calc R U . . .
H6B H 0.5332 0.0955 0.1350 0.025 Uiso 1 1 calc R U . . .
H6C H 0.6881 0.1994 0.1516 0.025 Uiso 1 1 calc R U . . .
C7 C 0.56797(9) 0.15698(8) 0.39396(8) 0.01606(11) Uani 1 1 d . . . . .
H7A H 0.5189 0.0616 0.3806 0.024 Uiso 1 1 calc R U . . .
H7B H 0.5365 0.1961 0.4787 0.024 Uiso 1 1 calc R U . . .
H7C H 0.6823 0.1542 0.3941 0.024 Uiso 1 1 calc R U . . .
C8 C 0.59668(9) 0.39633(8) 0.31217(8) 0.01766(12) Uani 1 1 d . . . . .
H8A H 0.7099 0.3886 0.3226 0.026 Uiso 1 1 calc R U . . .
H8B H 0.5564 0.4349 0.3940 0.026 Uiso 1 1 calc R U . . .
H8C H 0.5760 0.4587 0.2396 0.026 Uiso 1 1 calc R U . . .
C9 C 0.22641(8) 0.41731(7) 0.21144(7) 0.01271(10) Uani 1 1 d . . . . .
C10 C 0.30515(10) 0.44519(9) 0.07905(8) 0.01892(13) Uani 1 1 d . . . . .
H10A H 0.2834 0.3634 0.0193 0.028 Uiso 1 1 calc R U . . .
H10B H 0.4187 0.4620 0.0940 0.028 Uiso 1 1 calc R U . . .
H10C H 0.2635 0.5279 0.0396 0.028 Uiso 1 1 calc R U . . .
C11 C 0.04773(9) 0.40605(9) 0.18438(9) 0.01877(13) Uani 1 1 d . . . . .
H11A H 0.0153 0.4956 0.1520 0.028 Uiso 1 1 calc R U . . .
H11B H -0.0062 0.3840 0.2661 0.028 Uiso 1 1 calc R U . . .
H11C H 0.0205 0.3315 0.1178 0.028 Uiso 1 1 calc R U . . .
C12 C 0.26301(9) 0.54565(8) 0.30580(8) 0.01744(12) Uani 1 1 d . . . . .
H12A H 0.3769 0.5639 0.3169 0.026 Uiso 1 1 calc R U . . .
H12B H 0.2174 0.5265 0.3917 0.026 Uiso 1 1 calc R U . . .
H12C H 0.2180 0.6280 0.2687 0.026 Uiso 1 1 calc R U . . .
C13 C 0.07655(9) 0.30636(9) 0.54360(8) 0.01915(13) Uani 1 1 d . . . . .
H13A H 0.0275 0.3235 0.4578 0.029 Uiso 1 1 calc R U . . .
H13B H 0.0824 0.3929 0.5982 0.029 Uiso 1 1 calc R U . . .
H13C H 0.0138 0.2325 0.5877 0.029 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C13 2.0127(8) . ?
Pd1 P1 2.25424(18) . ?
Pd1 Br1 2.46436(10) . ?
P1 C1 1.8925(7) . ?
P1 C9 1.9014(7) . ?
P1 C5 1.9037(7) . ?
C1 C2 1.5348(11) . ?
C1 C3 1.5389(10) . ?
C1 C4 1.5428(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.5386(10) . ?
C5 C8 1.5387(10) . ?
C5 C7 1.5460(10) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.5392(10) . ?
C9 C11 1.5416(10) . ?
C9 C12 1.5439(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

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
C13 Pd1 P1 97.52(2) . . ?
C13 Pd1 Br1 92.60(2) . . ?
P1 Pd1 Br1 169.803(5) . . ?
C1 P1 C9 110.26(3) . . ?
C1 P1 C5 110.05(3) . . ?
C9 P1 C5 109.65(3) . . ?
C1 P1 Pd1 110.29(2) . . ?
C9 P1 Pd1 120.06(2) . . ?
C5 P1 Pd1 95.43(2) . . ?
C2 C1 C3 108.57(6) . . ?
C2 C1 C4 109.96(6) . . ?
C3 C1 C4 105.27(6) . . ?
C2 C1 P1 114.13(5) . . ?
C3 C1 P1 109.44(5) . . ?
C4 C1 P1 109.09(5) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C8 108.97(6) . . ?
C6 C5 C7 109.35(6) . . ?
C8 C5 C7 105.25(6) . . ?
C6 C5 P1 116.49(5) . . ?
C8 C5 P1 110.17(5) . . ?
C7 C5 P1 105.99(5) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C11 107.27(6) . . ?
C10 C9 C12 109.21(6) . . ?
C11 C9 C12 106.74(6) . . ?
C10 C9 P1 113.43(5) . . ?
C11 C9 P1 111.73(5) . . ?
C12 C9 P1 108.24(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Pd1 C13 H13A 109.5 . . ?
Pd1 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
Pd1 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

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
C9 P1 C1 C2 47.68(6) . . . . ?
C5 P1 C1 C2 -73.40(6) . . . . ?
Pd1 P1 C1 C2 -177.43(5) . . . . ?
C9 P1 C1 C3 169.57(5) . . . . ?
C5 P1 C1 C3 48.48(6) . . . . ?
Pd1 P1 C1 C3 -55.54(5) . . . . ?
C9 P1 C1 C4 -75.75(6) . . . . ?
C5 P1 C1 C4 163.17(5) . . . . ?
Pd1 P1 C1 C4 59.14(5) . . . . ?

_refine_diff_density_max         0.760
_refine_diff_density_min         -1.282
_refine_diff_density_rms         0.076

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_PDJPW9_0m
_database_code_depnum_ccdc_archive 'CCDC 2264689'
loop_
_audit_author_name
_audit_author_address
'Phil Jeffrey'
;Princeton University
United States of America
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            PW9
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H38 Cl P Pd Si'
_chemical_formula_weight         431.37

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'
Si Si 0.0817 0.0704 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3300(4)
_cell_length_b                   15.1751(6)
_cell_length_c                   14.0651(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.1259(18)
_cell_angle_gamma                90
_cell_volume                     2070.20(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      2.5221
_cell_measurement_theta_max      44.2647

_exptl_crystal_description       disc
_exptl_crystal_colour            'translucent intense orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.636
_exptl_crystal_size_mid          0.357
_exptl_crystal_size_min          0.232
_exptl_absorpt_coefficient_mu    1.153
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6745
_exptl_absorpt_correction_T_max  0.7494
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus tube'
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            83283
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.044
_diffrn_reflns_theta_max         45.294
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             17347
_reflns_number_gt                14125
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker Instrument Service v2014.11.0.1'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXLE
_computing_publication_material  ?
_refine_special_details          
; 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²+0.2145P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     SHELXT
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         17347
_refine_ls_number_parameters     193
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0233
_refine_ls_wR_factor_ref         0.0535
_refine_ls_wR_factor_gt          0.0497
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

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 0.58586(2) 0.57853(2) 0.23494(2) 0.01105(1) Uani 1 1 d . . . . .
Cl2 Cl 0.78508(2) 0.51833(2) 0.21631(2) 0.02154(4) Uani 1 1 d . . . . .
C3 C 0.67580(7) 0.59147(5) 0.38697(5) 0.01474(10) Uani 1 1 d . . . . .
H3A H 0.6050 0.6087 0.4163 0.018 Uiso 1 1 calc R U . . .
H3B H 0.7145 0.5339 0.4165 0.018 Uiso 1 1 calc R U . . .
Si4 Si 0.81777(2) 0.67665(2) 0.42201(2) 0.01314(3) Uani 1 1 d . . . . .
C5 C 0.81979(10) 0.74840(6) 0.31432(7) 0.02200(14) Uani 1 1 d . . . . .
H5A H 0.8401 0.7124 0.2633 0.033 Uiso 1 1 calc R U . . .
H5B H 0.8908 0.7939 0.3394 0.033 Uiso 1 1 calc R U . . .
H5C H 0.7295 0.7765 0.2838 0.033 Uiso 1 1 calc R U . . .
C6 C 0.98824(9) 0.61974(6) 0.47209(7) 0.02237(14) Uani 1 1 d . . . . .
H6A H 0.9950 0.5761 0.4227 0.034 Uiso 1 1 calc R U . . .
H6B H 0.9968 0.5901 0.5359 0.034 Uiso 1 1 calc R U . . .
H6C H 1.0624 0.6632 0.4840 0.034 Uiso 1 1 calc R U . . .
C7 C 0.79455(9) 0.74624(6) 0.52549(6) 0.02105(13) Uani 1 1 d . . . . .
H7A H 0.8655 0.7922 0.5449 0.032 Uiso 1 1 calc R U . . .
H7B H 0.8029 0.7091 0.5843 0.032 Uiso 1 1 calc R U . . .
H7C H 0.7031 0.7737 0.5012 0.032 Uiso 1 1 calc R U . . .
P8 P 0.36785(2) 0.61321(2) 0.22056(2) 0.01018(3) Uani 1 1 d . . . . .
C9 C 0.28970(7) 0.55000(5) 0.30408(6) 0.01563(11) Uani 1 1 d . . . . .
C10 C 0.36402(9) 0.46027(5) 0.33014(7) 0.02043(13) Uani 1 1 d . . . . .
H10A H 0.3499 0.4270 0.2677 0.031 Uiso 1 1 calc R U . . .
H10B H 0.3264 0.4269 0.3743 0.031 Uiso 1 1 calc R U . . .
H10C H 0.4629 0.4700 0.3650 0.031 Uiso 1 1 calc R U . . .
C11 C 0.31422(9) 0.59686(6) 0.40596(6) 0.02120(14) Uani 1 1 d . . . . .
H11A H 0.2663 0.6537 0.3939 0.032 Uiso 1 1 calc R U . . .
H11B H 0.4133 0.6065 0.4400 0.032 Uiso 1 1 calc R U . . .
H11C H 0.2787 0.5602 0.4488 0.032 Uiso 1 1 calc R U . . .
C12 C 0.13365(8) 0.53498(7) 0.25431(7) 0.02327(15) Uani 1 1 d . . . . .
H12A H 0.0864 0.5920 0.2392 0.035 Uiso 1 1 calc R U . . .
H12B H 0.0996 0.5017 0.3006 0.035 Uiso 1 1 calc R U . . .
H12C H 0.1154 0.5016 0.1914 0.035 Uiso 1 1 calc R U . . .
C13 C 0.33076(7) 0.73513(5) 0.22567(6) 0.01494(10) Uani 1 1 d . . . . .
C14 C 0.43086(9) 0.77294(5) 0.32538(6) 0.02022(13) Uani 1 1 d . . . . .
H14A H 0.5260 0.7624 0.3289 0.030 Uiso 1 1 calc R U . . .
H14B H 0.4150 0.7441 0.3827 0.030 Uiso 1 1 calc R U . . .
H14C H 0.4153 0.8365 0.3280 0.030 Uiso 1 1 calc R U . . .
C15 C 0.18158(9) 0.75755(6) 0.21683(7) 0.02208(14) Uani 1 1 d . . . . .
H15A H 0.1709 0.8217 0.2182 0.033 Uiso 1 1 calc R U . . .
H15B H 0.1612 0.7311 0.2737 0.033 Uiso 1 1 calc R U . . .
H15C H 0.1177 0.7341 0.1530 0.033 Uiso 1 1 calc R U . . .
C16 C 0.36474(9) 0.78475(5) 0.14165(7) 0.02031(13) Uani 1 1 d . . . . .
H16A H 0.3004 0.7666 0.0754 0.030 Uiso 1 1 calc R U . . .
H16B H 0.4593 0.7709 0.1459 0.030 Uiso 1 1 calc R U . . .
H16C H 0.3562 0.8483 0.1502 0.030 Uiso 1 1 calc R U . . .
C17 C 0.29183(7) 0.57180(4) 0.08466(5) 0.01346(10) Uani 1 1 d . . . . .
C18 C 0.28637(9) 0.47024(5) 0.08047(6) 0.01908(12) Uani 1 1 d . . . . .
H18A H 0.2614 0.4508 0.0100 0.029 Uiso 1 1 calc R U . . .
H18B H 0.2173 0.4491 0.1085 0.029 Uiso 1 1 calc R U . . .
H18C H 0.3769 0.4463 0.1203 0.029 Uiso 1 1 calc R U . . .
C19 C 0.39831(9) 0.59711(6) 0.03425(6) 0.01849(12) Uani 1 1 d . . . . .
H19A H 0.3662 0.5761 -0.0359 0.028 Uiso 1 1 calc R U . . .
H19B H 0.4874 0.5699 0.0717 0.028 Uiso 1 1 calc R U . . .
H19C H 0.4087 0.6613 0.0351 0.028 Uiso 1 1 calc R U . . .
C20 C 0.14878(8) 0.60692(6) 0.02053(6) 0.02026(13) Uani 1 1 d . . . . .
H20A H 0.1218 0.5820 -0.0478 0.030 Uiso 1 1 calc R U . . .
H20B H 0.1521 0.6713 0.0167 0.030 Uiso 1 1 calc R U . . .
H20C H 0.0813 0.5898 0.0519 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C3 2.0266(7) . ?
Pd1 P8 2.25301(19) . ?
Pd1 Cl2 2.3473(2) . ?
C3 Si4 1.8887(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
Si4 C6 1.8680(9) . ?
Si4 C5 1.8714(9) . ?
Si4 C7 1.8792(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
P8 C13 1.8958(7) . ?
P8 C9 1.8985(7) . ?
P8 C17 1.9059(7) . ?
C9 C12 1.5375(11) . ?
C9 C11 1.5405(11) . ?
C9 C10 1.5440(11) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.5386(11) . ?
C13 C16 1.5403(11) . ?
C13 C15 1.5407(11) . ?
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 C20 1.5375(11) . ?
C17 C18 1.5425(10) . ?
C17 C19 1.5481(10) . ?
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 . ?

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
C3 Pd1 P8 98.82(2) . . ?
C3 Pd1 Cl2 93.11(2) . . ?
P8 Pd1 Cl2 165.600(7) . . ?
Si4 C3 Pd1 112.00(3) . . ?
Si4 C3 H3A 109.2 . . ?
Pd1 C3 H3A 109.2 . . ?
Si4 C3 H3B 109.2 . . ?
Pd1 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C6 Si4 C5 107.61(4) . . ?
C6 Si4 C7 108.83(4) . . ?
C5 Si4 C7 109.86(4) . . ?
C6 Si4 C3 109.19(4) . . ?
C5 Si4 C3 114.26(4) . . ?
C7 Si4 C3 106.98(4) . . ?
Si4 C5 H5A 109.5 . . ?
Si4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
Si4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
Si4 C6 H6A 109.5 . . ?
Si4 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
Si4 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Si4 C7 H7A 109.5 . . ?
Si4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C13 P8 C9 109.58(3) . . ?
C13 P8 C17 109.94(3) . . ?
C9 P8 C17 109.75(3) . . ?
C13 P8 Pd1 115.68(2) . . ?
C9 P8 Pd1 116.82(2) . . ?
C17 P8 Pd1 93.85(2) . . ?
C12 C9 C11 107.64(6) . . ?
C12 C9 C10 109.58(7) . . ?
C11 C9 C10 106.08(7) . . ?
C12 C9 P8 113.30(5) . . ?
C11 C9 P8 111.94(5) . . ?
C10 C9 P8 108.05(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C16 104.94(6) . . ?
C14 C13 C15 109.33(6) . . ?
C16 C13 C15 108.41(7) . . ?
C14 C13 P8 108.50(5) . . ?
C16 C13 P8 110.22(5) . . ?
C15 C13 P8 114.96(5) . . ?
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 . . ?
C20 C17 C18 107.99(6) . . ?
C20 C17 C19 109.65(6) . . ?
C18 C17 C19 104.65(6) . . ?
C20 C17 P8 117.08(5) . . ?
C18 C17 P8 111.39(5) . . ?
C19 C17 P8 105.37(5) . . ?
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 . . ?

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
Pd1 C3 Si4 C6 -107.30(5) . . . . ?
Pd1 C3 Si4 C5 13.25(5) . . . . ?
Pd1 C3 Si4 C7 135.08(4) . . . . ?
C13 P8 C9 C12 79.04(7) . . . . ?
C17 P8 C9 C12 -41.76(7) . . . . ?
Pd1 P8 C9 C12 -146.92(5) . . . . ?
C13 P8 C9 C11 -42.90(6) . . . . ?
C17 P8 C9 C11 -163.71(5) . . . . ?
Pd1 P8 C9 C11 91.14(6) . . . . ?
C13 P8 C9 C10 -159.35(5) . . . . ?
C17 P8 C9 C10 79.84(6) . . . . ?
Pd1 P8 C9 C10 -25.31(6) . . . . ?
C9 P8 C13 C14 77.96(6) . . . . ?
C17 P8 C13 C14 -161.35(5) . . . . ?
Pd1 P8 C13 C14 -56.65(6) . . . . ?
C9 P8 C13 C16 -167.65(5) . . . . ?
C17 P8 C13 C16 -46.96(6) . . . . ?
Pd1 P8 C13 C16 57.74(6) . . . . ?
C9 P8 C13 C15 -44.78(7) . . . . ?
C17 P8 C13 C15 75.91(6) . . . . ?
Pd1 P8 C13 C15 -179.39(5) . . . . ?

_refine_diff_density_max         1.060
_refine_diff_density_min         -0.705
_refine_diff_density_rms         0.086

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_PDJPW1
_database_code_depnum_ccdc_archive 'CCDC 2264691'
loop_
_audit_author_name
_audit_author_address
'Phil Jeffrey'
;Princeton University
United States of America
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            PW1
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H48 Cl P Pd'
_chemical_formula_iupac          ?
_chemical_formula_weight         593.51

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1765(11)
_cell_length_b                   14.8521(14)
_cell_length_c                   16.3152(15)
_cell_angle_alpha                86.928(3)
_cell_angle_beta                 74.898(3)
_cell_angle_gamma                77.450(3)
_cell_volume                     2780.6(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.4830
_cell_measurement_theta_max      30.5301
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'translucent pale yellow'
_exptl_crystal_size_max          0.226
_exptl_crystal_size_mid          0.193
_exptl_crystal_size_min          0.122
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248

_exptl_absorpt_coefficient_mu    0.839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_T_max  0.91

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'I\mS microfocus source'
_diffrn_source_type              ?

_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Photon 100 CMOS'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            108788
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         29.57
_diffrn_reflns_theta_full        29.57
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22

_refine_special_details          
;
;

_reflns_number_total             15360
_reflns_number_gt                12651
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0569
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1252
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.099
_refine_ls_number_reflns         15360
_refine_ls_number_parameters     615
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+14.4001P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         3.540
_refine_diff_density_min         -1.609
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd Pd1 0.99776(2) -0.15343(2) 0.12570(2) 0.01073(7) Uani d . . . 1 . .
Cl Cl1 1.12394(8) -0.23307(7) 0.00519(6) 0.01666(17) Uani d . . . 1 . .
P P1 0.90455(7) -0.05896(6) 0.23676(5) 0.00800(16) Uani d . . . 1 . .
C C1 0.7537(3) 0.0053(2) 0.2306(2) 0.0082(6) Uani d . . . 1 . .
Pd Pd2 0.47294(2) 0.67335(2) 0.38931(2) 0.01302(7) Uani d . . . 1 . .
Cl Cl2 0.49089(9) 0.73961(7) 0.51045(6) 0.0221(2) Uani d . . . 1 . .
P P2 0.48838(7) 0.58797(6) 0.27521(6) 0.00871(16) Uani d . . . 1 . .
C C2 0.6858(3) 0.0714(2) 0.3061(2) 0.0116(6) Uani d . . . 1 . .
H H2A 0.677045 0.036203 0.359867 0.014 Uiso calc U . R 1 . .
H H2B 0.729947 0.119148 0.309412 0.014 Uiso calc U . R 1 . .
C C3 0.5647(3) 0.1179(3) 0.2946(2) 0.0136(7) Uani d . . . 1 . .
H H3 0.521747 0.159841 0.343827 0.016 Uiso calc U . R 1 . .
C C4 0.4970(3) 0.0431(3) 0.2908(2) 0.0152(7) Uani d . . . 1 . .
H H4A 0.490313 0.005951 0.343398 0.018 Uiso calc U . R 1 . .
H H4B 0.417512 0.072166 0.286326 0.018 Uiso calc U . R 1 . .
C C5 0.5604(3) -0.0194(3) 0.2137(2) 0.0117(6) Uani d . . . 1 . .
H H5 0.515237 -0.067427 0.211082 0.014 Uiso calc U . R 1 . .
C C6 0.6829(3) -0.0669(2) 0.2217(2) 0.0107(6) Uani d . . . 1 . .
H H6A 0.724275 -0.105583 0.170807 0.013 Uiso calc U . R 1 . .
H H6B 0.676063 -0.107745 0.271976 0.013 Uiso calc U . R 1 . .
C C7 0.7627(3) 0.0635(2) 0.1480(2) 0.0100(6) Uani d . . . 1 . .
H H7A 0.807296 0.1114 0.14999 0.012 Uiso calc U . R 1 . .
H H7B 0.805407 0.02312 0.098528 0.012 Uiso calc U . R 1 . .
C C8 0.6423(3) 0.1097(2) 0.1372(2) 0.0117(6) Uani d . . . 1 . .
H H8 0.651267 0.146687 0.083674 0.014 Uiso calc U . R 1 . .
C C9 0.5780(3) 0.1738(3) 0.2126(2) 0.0157(7) Uani d . . . 1 . .
H H9A 0.622133 0.221792 0.215154 0.019 Uiso calc U . R 1 . .
H H9B 0.500323 0.204766 0.205747 0.019 Uiso calc U . R 1 . .
C C10 0.5709(3) 0.0375(3) 0.1329(2) 0.0118(6) Uani d . . . 1 . .
H H10A 0.492597 0.068548 0.127237 0.014 Uiso calc U . R 1 . .
H H10B 0.609883 -0.002997 0.082842 0.014 Uiso calc U . R 1 . .
C C11 1.0135(3) 0.0201(2) 0.2080(2) 0.0106(6) Uani d . . . 1 . .
C C12 1.0435(3) 0.0298(2) 0.1095(2) 0.0103(6) Uani d . . . 1 . .
H H12A 1.073345 -0.032143 0.083108 0.012 Uiso calc U . R 1 . .
H H12B 0.971985 0.058624 0.091804 0.012 Uiso calc U . R 1 . .
C C13 1.1353(3) 0.0891(3) 0.0783(2) 0.0118(6) Uani d . . . 1 . .
H H13 1.150016 0.096517 0.015346 0.014 Uiso calc U . R 1 . .
C C14 1.2485(3) 0.0398(3) 0.1001(2) 0.0134(7) Uani d . . . 1 . .
H H14A 1.27673 -0.021525 0.072246 0.016 Uiso calc U . R 1 . .
H H14B 1.309268 0.076341 0.079637 0.016 Uiso calc U . R 1 . .
C C15 1.2241(3) 0.0287(3) 0.1965(2) 0.0133(7) Uani d . . . 1 . .
H H15 1.297362 -0.003423 0.211543 0.016 Uiso calc U . R 1 . .
C C16 1.1298(3) -0.0284(2) 0.2294(2) 0.0112(6) Uani d . . . 1 . .
H H16A 1.116457 -0.036075 0.291612 0.013 Uiso calc U . R 1 . .
H H16B 1.156782 -0.090442 0.202954 0.013 Uiso calc U . R 1 . .
C C17 0.9740(3) 0.1168(2) 0.2489(2) 0.0112(6) Uani d . . . 1 . .
H H17A 0.901476 0.149368 0.234468 0.013 Uiso calc U . R 1 . .
H H17B 0.957556 0.110956 0.311464 0.013 Uiso calc U . R 1 . .
C C18 1.0692(3) 0.1726(2) 0.2169(2) 0.0136(7) Uani d . . . 1 . .
H H18 1.042465 0.234976 0.244284 0.016 Uiso calc U . R 1 . .
C C19 1.0913(3) 0.1838(3) 0.1204(2) 0.0147(7) Uani d . . . 1 . .
H H19A 1.018358 0.214958 0.105835 0.018 Uiso calc U . R 1 . .
H H19B 1.149804 0.222321 0.099592 0.018 Uiso calc U . R 1 . .
C C20 1.1819(3) 0.1233(3) 0.2394(2) 0.0152(7) Uani d . . . 1 . .
H H20A 1.242132 0.1605 0.220002 0.018 Uiso calc U . R 1 . .
H H20B 1.167589 0.115997 0.301723 0.018 Uiso calc U . R 1 . .
C C21 0.8976(3) -0.1072(2) 0.3479(2) 0.0093(6) Uani d . . . 1 . .
C C22 0.7887(3) -0.1504(3) 0.3808(2) 0.0121(7) Uani d . . . 1 . .
H H22A 0.717476 -0.102198 0.383583 0.015 Uiso calc U . R 1 . .
H H22B 0.790624 -0.19868 0.340548 0.015 Uiso calc U . R 1 . .
C C23 0.7848(3) -0.1930(3) 0.4691(2) 0.0147(7) Uani d . . . 1 . .
H H23 0.71394 -0.219873 0.488819 0.018 Uiso calc U . R 1 . .
C C24 0.7799(3) -0.1182(3) 0.5312(2) 0.0150(7) Uani d . . . 1 . .
H H24A 0.775442 -0.14485 0.588598 0.018 Uiso calc U . R 1 . .
H H24B 0.709596 -0.069038 0.534094 0.018 Uiso calc U . R 1 . .
C C25 0.8888(3) -0.0775(3) 0.5017(2) 0.0130(7) Uani d . . . 1 . .
H H25 0.885727 -0.02907 0.543054 0.016 Uiso calc U . R 1 . .
C C26 0.8945(3) -0.0339(2) 0.4135(2) 0.0116(6) Uani d . . . 1 . .
H H26A 0.965021 -0.007567 0.394841 0.014 Uiso calc U . R 1 . .
H H26B 0.82568 0.016844 0.41658 0.014 Uiso calc U . R 1 . .
C C27 1.0057(3) -0.1865(2) 0.3453(2) 0.0130(7) Uani d . . . 1 . .
H H27A 1.007433 -0.235307 0.305714 0.016 Uiso calc U . R 1 . .
H H27B 1.077621 -0.162329 0.324247 0.016 Uiso calc U . R 1 . .
C C28 1.0016(3) -0.2277(3) 0.4342(2) 0.0133(7) Uani d . . . 1 . .
H H28 1.072619 -0.277435 0.431251 0.016 Uiso calc U . R 1 . .
C C29 0.8934(3) -0.2689(3) 0.4654(2) 0.0158(7) Uani d . . . 1 . .
H H29A 0.890947 -0.295929 0.522469 0.019 Uiso calc U . R 1 . .
H H29B 0.896111 -0.318527 0.426288 0.019 Uiso calc U . R 1 . .
C C30 0.9978(3) -0.1532(3) 0.4968(2) 0.0142(7) Uani d . . . 1 . .
H H30A 0.996452 -0.180571 0.553618 0.017 Uiso calc U . R 1 . .
H H30B 1.068116 -0.126586 0.477638 0.017 Uiso calc U . R 1 . .
C C31 0.9164(4) -0.2577(3) 0.1648(3) 0.0226(8) Uani d . . . 1 . .
H H31A 0.870426 -0.265243 0.125442 0.034 Uiso calc U . R 1 . .
H H31B 0.864903 -0.244078 0.221751 0.034 Uiso calc U . R 1 . .
H H31C 0.974247 -0.314698 0.166169 0.034 Uiso calc U . R 1 . .
C C32 0.6315(3) 0.5080(2) 0.2834(2) 0.0101(6) Uani d . . . 1 . .
C C33 0.6230(3) 0.4916(3) 0.3800(2) 0.0128(7) Uani d . . . 1 . .
H H33A 0.605396 0.551725 0.409256 0.015 Uiso calc U . R 1 . .
H H33B 0.558774 0.459558 0.405097 0.015 Uiso calc U . R 1 . .
C C34 0.7379(3) 0.4332(3) 0.3934(2) 0.0154(7) Uani d . . . 1 . .
H H34 0.729717 0.421774 0.455455 0.019 Uiso calc U . R 1 . .
C C35 0.7667(3) 0.3406(3) 0.3469(2) 0.0168(7) Uani d . . . 1 . .
H H35A 0.840266 0.302786 0.355825 0.02 Uiso calc U . R 1 . .
H H35B 0.703989 0.306452 0.369724 0.02 Uiso calc U . R 1 . .
C C36 0.7790(3) 0.3580(3) 0.2522(2) 0.0155(7) Uani d . . . 1 . .
H H36 0.798869 0.297517 0.222036 0.019 Uiso calc U . R 1 . .
C C37 0.6633(3) 0.4138(2) 0.2386(2) 0.0129(7) Uani d . . . 1 . .
H H37A 0.601002 0.379266 0.261553 0.016 Uiso calc U . R 1 . .
H H37B 0.670174 0.423124 0.177074 0.016 Uiso calc U . R 1 . .
C C38 0.7321(3) 0.5600(3) 0.2502(2) 0.0137(7) Uani d . . . 1 . .
H H38A 0.74117 0.572871 0.188939 0.016 Uiso calc U . R 1 . .
H H38B 0.712778 0.619729 0.28038 0.016 Uiso calc U . R 1 . .
C C39 0.8472(3) 0.5025(3) 0.2641(2) 0.0160(7) Uani d . . . 1 . .
H H39 0.910745 0.536912 0.241088 0.019 Uiso calc U . R 1 . .
C C40 0.8761(3) 0.4109(3) 0.2164(3) 0.0169(7) Uani d . . . 1 . .
H H40A 0.951247 0.373682 0.223182 0.02 Uiso calc U . R 1 . .
H H40B 0.883343 0.422601 0.155132 0.02 Uiso calc U . R 1 . .
C C41 0.8360(3) 0.4852(3) 0.3586(2) 0.0171(7) Uani d . . . 1 . .
H H41A 0.818416 0.544624 0.388945 0.021 Uiso calc U . R 1 . .
H H41B 0.910185 0.448237 0.367289 0.021 Uiso calc U . R 1 . .
C C42 0.5095(3) 0.6449(2) 0.1662(2) 0.0106(6) Uani d . . . 1 . .
C C43 0.5731(3) 0.7251(2) 0.1655(2) 0.0130(7) Uani d . . . 1 . .
H H43A 0.527247 0.769734 0.211055 0.016 Uiso calc U . R 1 . .
H H43B 0.650108 0.70037 0.176713 0.016 Uiso calc U . R 1 . .
C C44 0.5892(3) 0.7743(3) 0.0795(2) 0.0161(7) Uani d . . . 1 . .
H H44 0.632745 0.82414 0.079697 0.019 Uiso calc U . R 1 . .
C C45 0.4702(4) 0.8170(3) 0.0650(3) 0.0184(8) Uani d . . . 1 . .
H H45A 0.425573 0.861474 0.111018 0.022 Uiso calc U . R 1 . .
H H45B 0.479584 0.850593 0.010363 0.022 Uiso calc U . R 1 . .
C C46 0.4047(3) 0.7408(3) 0.0636(2) 0.0170(7) Uani d . . . 1 . .
H H46 0.32636 0.768621 0.054351 0.02 Uiso calc U . R 1 . .
C C47 0.3896(3) 0.6889(3) 0.1483(2) 0.0133(7) Uani d . . . 1 . .
H H47A 0.34651 0.639911 0.147051 0.016 Uiso calc U . R 1 . .
H H47B 0.343212 0.73226 0.194851 0.016 Uiso calc U . R 1 . .
C C48 0.5791(3) 0.5779(3) 0.0923(2) 0.0134(7) Uani d . . . 1 . .
H H48A 0.657149 0.550697 0.100594 0.016 Uiso calc U . R 1 . .
H H48B 0.538377 0.527141 0.091628 0.016 Uiso calc U . R 1 . .
C C49 0.5915(3) 0.6296(3) 0.0073(2) 0.0164(7) Uani d . . . 1 . .
H H49 0.63654 0.585363 -0.039782 0.02 Uiso calc U . R 1 . .
C C50 0.6574(4) 0.7061(3) 0.0081(2) 0.0191(8) Uani d . . . 1 . .
H H50A 0.735337 0.678953 0.016659 0.023 Uiso calc U . R 1 . .
H H50B 0.667817 0.738507 -0.047137 0.023 Uiso calc U . R 1 . .
C C51 0.4720(4) 0.6716(3) -0.0076(2) 0.0192(8) Uani d . . . 1 . .
H H51A 0.428706 0.622434 -0.007935 0.023 Uiso calc U . R 1 . .
H H51B 0.481258 0.70313 -0.063245 0.023 Uiso calc U . R 1 . .
C C52 0.3689(3) 0.5200(2) 0.2919(2) 0.0105(6) Uani d . . . 1 . .
C C53 0.3706(3) 0.4583(3) 0.3711(2) 0.0119(6) Uani d . . . 1 . .
H H53A 0.444533 0.411716 0.360485 0.014 Uiso calc U . R 1 . .
H H53B 0.366479 0.496616 0.420055 0.014 Uiso calc U . R 1 . .
C C54 0.2676(3) 0.4092(3) 0.3925(2) 0.0137(7) Uani d . . . 1 . .
H H54 0.270729 0.370108 0.444041 0.016 Uiso calc U . R 1 . .
C C55 0.2787(3) 0.3472(3) 0.3173(2) 0.0152(7) Uani d . . . 1 . .
H H55A 0.352815 0.300857 0.307299 0.018 Uiso calc U . R 1 . .
H H55B 0.213862 0.314178 0.330026 0.018 Uiso calc U . R 1 . .
C C56 0.2758(3) 0.4069(3) 0.2380(2) 0.0139(7) Uani d . . . 1 . .
H H56 0.282332 0.366797 0.188921 0.017 Uiso calc U . R 1 . .
C C57 0.3770(3) 0.4580(3) 0.2171(2) 0.0120(6) Uani d . . . 1 . .
H H57A 0.45198 0.412548 0.205181 0.014 Uiso calc U . R 1 . .
H H57B 0.374328 0.496079 0.16571 0.014 Uiso calc U . R 1 . .
C C58 0.2503(3) 0.5892(3) 0.3130(2) 0.0127(7) Uani d . . . 1 . .
H H58A 0.24363 0.626144 0.363501 0.015 Uiso calc U . R 1 . .
H H58B 0.245584 0.632015 0.264777 0.015 Uiso calc U . R 1 . .
C C59 0.1495(3) 0.5382(3) 0.3305(2) 0.0146(7) Uani d . . . 1 . .
H H59 0.074098 0.584393 0.340878 0.018 Uiso calc U . R 1 . .
C C60 0.1518(3) 0.4785(3) 0.4095(2) 0.0151(7) Uani d . . . 1 . .
H H60A 0.143209 0.517661 0.458979 0.018 Uiso calc U . R 1 . .
H H60B 0.086607 0.44579 0.422188 0.018 Uiso calc U . R 1 . .
C C61 0.1611(3) 0.4778(3) 0.2542(2) 0.0179(8) Uani d . . . 1 . .
H H61A 0.095288 0.445793 0.265617 0.021 Uiso calc U . R 1 . .
H H61B 0.158751 0.516801 0.203299 0.021 Uiso calc U . R 1 . .
C C62 0.3506(4) 0.7819(3) 0.3713(3) 0.0223(8) Uani d . . . 1 . .
H H62A 0.384026 0.837111 0.360261 0.033 Uiso calc U . R 1 . .
H H62B 0.285443 0.79178 0.422174 0.033 Uiso calc U . R 1 . .
H H62C 0.322813 0.769814 0.322575 0.033 Uiso calc U . R 1 . .


_geom_special_details            
;

All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix.  The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry.  An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 C31 . 2.004(4) ?
Pd1 P1 . 2.2470(9) ?
Pd1 Cl1 . 2.3475(9) ?
P1 C21 . 1.902(3) ?
P1 C1 . 1.902(3) ?
P1 C11 . 1.912(3) ?
C1 C6 . 1.550(5) ?
C1 C2 . 1.552(5) ?
C1 C7 . 1.554(5) ?
Pd2 C62 . 2.010(4) ?
Pd2 P2 . 2.2531(9) ?
Pd2 Cl2 . 2.3343(10) ?
P2 C52 . 1.900(3) ?
P2 C42 . 1.908(4) ?
P2 C32 . 1.916(3) ?
C2 C3 . 1.541(5) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 C9 . 1.526(5) ?
C3 C4 . 1.533(5) ?
C3 H3 . 1.0 ?
C4 C5 . 1.531(5) ?
C4 H4A . 0.99 ?
C4 H4B . 0.99 ?
C5 C10 . 1.521(5) ?
C5 C6 . 1.540(5) ?
C5 H5 . 1.0 ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
C7 C8 . 1.528(5) ?
C7 H7A . 0.99 ?
C7 H7B . 0.99 ?
C8 C9 . 1.527(5) ?
C8 C10 . 1.535(5) ?
C8 H8 . 1.0 ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 C17 . 1.540(5) ?
C11 C16 . 1.559(5) ?
C11 C12 . 1.559(5) ?
C12 C13 . 1.539(5) ?
C12 H12A . 0.99 ?
C12 H12B . 0.99 ?
C13 C19 . 1.524(5) ?
C13 C14 . 1.534(5) ?
C13 H13 . 1.0 ?
C14 C15 . 1.529(5) ?
C14 H14A . 0.99 ?
C14 H14B . 0.99 ?
C15 C20 . 1.527(5) ?
C15 C16 . 1.543(5) ?
C15 H15 . 1.0 ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 C18 . 1.537(5) ?
C17 H17A . 0.99 ?
C17 H17B . 0.99 ?
C18 C19 . 1.532(5) ?
C18 C20 . 1.533(5) ?
C18 H18 . 1.0 ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 H20A . 0.99 ?
C20 H20B . 0.99 ?
C21 C26 . 1.555(5) ?
C21 C22 . 1.556(5) ?
C21 C27 . 1.557(5) ?
C22 C23 . 1.536(5) ?
C22 H22A . 0.99 ?
C22 H22B . 0.99 ?
C23 C24 . 1.523(5) ?
C23 C29 . 1.530(5) ?
C23 H23 . 1.0 ?
C24 C25 . 1.529(5) ?
C24 H24A . 0.99 ?
C24 H24B . 0.99 ?
C25 C30 . 1.529(5) ?
C25 C26 . 1.538(5) ?
C25 H25 . 1.0 ?
C26 H26A . 0.99 ?
C26 H26B . 0.99 ?
C27 C28 . 1.535(5) ?
C27 H27A . 0.99 ?
C27 H27B . 0.99 ?
C28 C29 . 1.529(5) ?
C28 C30 . 1.532(5) ?
C28 H28 . 1.0 ?
C29 H29A . 0.99 ?
C29 H29B . 0.99 ?
C30 H30A . 0.99 ?
C30 H30B . 0.99 ?
C31 H31A . 0.98 ?
C31 H31B . 0.98 ?
C31 H31C . 0.98 ?
C32 C37 . 1.539(5) ?
C32 C38 . 1.552(5) ?
C32 C33 . 1.562(5) ?
C33 C34 . 1.539(5) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 C41 . 1.532(5) ?
C34 C35 . 1.534(6) ?
C34 H34 . 1.0 ?
C35 C36 . 1.526(5) ?
C35 H35A . 0.99 ?
C35 H35B . 0.99 ?
C36 C40 . 1.533(5) ?
C36 C37 . 1.534(5) ?
C36 H36 . 1.0 ?
C37 H37A . 0.99 ?
C37 H37B . 0.99 ?
C38 C39 . 1.539(5) ?
C38 H38A . 0.99 ?
C38 H38B . 0.99 ?
C39 C41 . 1.524(5) ?
C39 C40 . 1.532(5) ?
C39 H39 . 1.0 ?
C40 H40A . 0.99 ?
C40 H40B . 0.99 ?
C41 H41A . 0.99 ?
C41 H41B . 0.99 ?
C42 C48 . 1.547(5) ?
C42 C43 . 1.553(5) ?
C42 C47 . 1.558(5) ?
C43 C44 . 1.533(5) ?
C43 H43A . 0.99 ?
C43 H43B . 0.99 ?
C44 C45 . 1.524(5) ?
C44 C50 . 1.527(6) ?
C44 H44 . 1.0 ?
C45 C46 . 1.524(5) ?
C45 H45A . 0.99 ?
C45 H45B . 0.99 ?
C46 C51 . 1.530(6) ?
C46 C47 . 1.535(5) ?
C46 H46 . 1.0 ?
C47 H47A . 0.99 ?
C47 H47B . 0.99 ?
C48 C49 . 1.537(5) ?
C48 H48A . 0.99 ?
C48 H48B . 0.99 ?
C49 C50 . 1.529(5) ?
C49 C51 . 1.529(5) ?
C49 H49 . 1.0 ?
C50 H50A . 0.99 ?
C50 H50B . 0.99 ?
C51 H51A . 0.99 ?
C51 H51B . 0.99 ?
C52 C57 . 1.538(5) ?
C52 C53 . 1.546(5) ?
C52 C58 . 1.548(5) ?
C53 C54 . 1.539(5) ?
C53 H53A . 0.99 ?
C53 H53B . 0.99 ?
C54 C60 . 1.524(5) ?
C54 C55 . 1.533(5) ?
C54 H54 . 1.0 ?
C55 C56 . 1.532(5) ?
C55 H55A . 0.99 ?
C55 H55B . 0.99 ?
C56 C61 . 1.525(5) ?
C56 C57 . 1.540(5) ?
C56 H56 . 1.0 ?
C57 H57A . 0.99 ?
C57 H57B . 0.99 ?
C58 C59 . 1.536(5) ?
C58 H58A . 0.99 ?
C58 H58B . 0.99 ?
C59 C60 . 1.527(5) ?
C59 C61 . 1.534(5) ?
C59 H59 . 1.0 ?
C60 H60A . 0.99 ?
C60 H60B . 0.99 ?
C61 H61A . 0.99 ?
C61 H61B . 0.99 ?
C62 H62A . 0.98 ?
C62 H62B . 0.98 ?
C62 H62C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C31 Pd1 P1 . . 97.31(13) ?
C31 Pd1 Cl1 . . 93.90(13) ?
P1 Pd1 Cl1 . . 168.12(3) ?
C21 P1 C1 . . 109.57(15) ?
C21 P1 C11 . . 110.31(15) ?
C1 P1 C11 . . 111.00(15) ?
C21 P1 Pd1 . . 118.17(11) ?
C1 P1 Pd1 . . 113.37(11) ?
C11 P1 Pd1 . . 93.36(11) ?
C6 C1 C2 . . 110.3(3) ?
C6 C1 C7 . . 105.5(3) ?
C2 C1 C7 . . 107.4(3) ?
C6 C1 P1 . . 108.1(2) ?
C2 C1 P1 . . 115.2(2) ?
C7 C1 P1 . . 109.9(2) ?
C62 Pd2 P2 . . 99.32(12) ?
C62 Pd2 Cl2 . . 92.33(12) ?
P2 Pd2 Cl2 . . 168.18(4) ?
C52 P2 C42 . . 109.91(15) ?
C52 P2 C32 . . 110.23(15) ?
C42 P2 C32 . . 109.50(15) ?
C52 P2 Pd2 . . 112.81(11) ?
C42 P2 Pd2 . . 118.87(11) ?
C32 P2 Pd2 . . 94.33(11) ?
C3 C2 C1 . . 110.3(3) ?
C3 C2 H2A . . 109.6 ?
C1 C2 H2A . . 109.6 ?
C3 C2 H2B . . 109.6 ?
C1 C2 H2B . . 109.6 ?
H2A C2 H2B . . 108.1 ?
C9 C3 C4 . . 110.0(3) ?
C9 C3 C2 . . 109.7(3) ?
C4 C3 C2 . . 108.9(3) ?
C9 C3 H3 . . 109.4 ?
C4 C3 H3 . . 109.4 ?
C2 C3 H3 . . 109.4 ?
C5 C4 C3 . . 109.6(3) ?
C5 C4 H4A . . 109.8 ?
C3 C4 H4A . . 109.8 ?
C5 C4 H4B . . 109.8 ?
C3 C4 H4B . . 109.8 ?
H4A C4 H4B . . 108.2 ?
C10 C5 C4 . . 109.8(3) ?
C10 C5 C6 . . 109.4(3) ?
C4 C5 C6 . . 109.9(3) ?
C10 C5 H5 . . 109.2 ?
C4 C5 H5 . . 109.2 ?
C6 C5 H5 . . 109.2 ?
C5 C6 C1 . . 110.9(3) ?
C5 C6 H6A . . 109.5 ?
C1 C6 H6A . . 109.5 ?
C5 C6 H6B . . 109.5 ?
C1 C6 H6B . . 109.5 ?
H6A C6 H6B . . 108.1 ?
C8 C7 C1 . . 111.3(3) ?
C8 C7 H7A . . 109.4 ?
C1 C7 H7A . . 109.4 ?
C8 C7 H7B . . 109.4 ?
C1 C7 H7B . . 109.4 ?
H7A C7 H7B . . 108.0 ?
C9 C8 C7 . . 109.1(3) ?
C9 C8 C10 . . 109.0(3) ?
C7 C8 C10 . . 110.9(3) ?
C9 C8 H8 . . 109.3 ?
C7 C8 H8 . . 109.3 ?
C10 C8 H8 . . 109.3 ?
C3 C9 C8 . . 109.6(3) ?
C3 C9 H9A . . 109.8 ?
C8 C9 H9A . . 109.8 ?
C3 C9 H9B . . 109.8 ?
C8 C9 H9B . . 109.8 ?
H9A C9 H9B . . 108.2 ?
C5 C10 C8 . . 108.6(3) ?
C5 C10 H10A . . 110.0 ?
C8 C10 H10A . . 110.0 ?
C5 C10 H10B . . 110.0 ?
C8 C10 H10B . . 110.0 ?
H10A C10 H10B . . 108.3 ?
C17 C11 C16 . . 108.5(3) ?
C17 C11 C12 . . 109.4(3) ?
C16 C11 C12 . . 105.6(3) ?
C17 C11 P1 . . 116.6(2) ?
C16 C11 P1 . . 109.8(2) ?
C12 C11 P1 . . 106.3(2) ?
C13 C12 C11 . . 111.0(3) ?
C13 C12 H12A . . 109.4 ?
C11 C12 H12A . . 109.4 ?
C13 C12 H12B . . 109.4 ?
C11 C12 H12B . . 109.4 ?
H12A C12 H12B . . 108.0 ?
C19 C13 C14 . . 110.6(3) ?
C19 C13 C12 . . 109.8(3) ?
C14 C13 C12 . . 108.8(3) ?
C19 C13 H13 . . 109.2 ?
C14 C13 H13 . . 109.2 ?
C12 C13 H13 . . 109.2 ?
C15 C14 C13 . . 108.4(3) ?
C15 C14 H14A . . 110.0 ?
C13 C14 H14A . . 110.0 ?
C15 C14 H14B . . 110.0 ?
C13 C14 H14B . . 110.0 ?
H14A C14 H14B . . 108.4 ?
C20 C15 C14 . . 110.0(3) ?
C20 C15 C16 . . 108.7(3) ?
C14 C15 C16 . . 110.6(3) ?
C20 C15 H15 . . 109.2 ?
C14 C15 H15 . . 109.2 ?
C16 C15 H15 . . 109.2 ?
C15 C16 C11 . . 110.7(3) ?
C15 C16 H16A . . 109.5 ?
C11 C16 H16A . . 109.5 ?
C15 C16 H16B . . 109.5 ?
C11 C16 H16B . . 109.5 ?
H16A C16 H16B . . 108.1 ?
C18 C17 C11 . . 110.2(3) ?
C18 C17 H17A . . 109.6 ?
C11 C17 H17A . . 109.6 ?
C18 C17 H17B . . 109.6 ?
C11 C17 H17B . . 109.6 ?
H17A C17 H17B . . 108.1 ?
C19 C18 C20 . . 109.8(3) ?
C19 C18 C17 . . 109.2(3) ?
C20 C18 C17 . . 110.2(3) ?
C19 C18 H18 . . 109.2 ?
C20 C18 H18 . . 109.2 ?
C17 C18 H18 . . 109.2 ?
C13 C19 C18 . . 109.4(3) ?
C13 C19 H19A . . 109.8 ?
C18 C19 H19A . . 109.8 ?
C13 C19 H19B . . 109.8 ?
C18 C19 H19B . . 109.8 ?
H19A C19 H19B . . 108.2 ?
C15 C20 C18 . . 109.4(3) ?
C15 C20 H20A . . 109.8 ?
C18 C20 H20A . . 109.8 ?
C15 C20 H20B . . 109.8 ?
C18 C20 H20B . . 109.8 ?
H20A C20 H20B . . 108.2 ?
C26 C21 C22 . . 108.4(3) ?
C26 C21 C27 . . 108.3(3) ?
C22 C21 C27 . . 106.6(3) ?
C26 C21 P1 . . 113.3(2) ?
C22 C21 P1 . . 110.6(2) ?
C27 C21 P1 . . 109.4(2) ?
C23 C22 C21 . . 111.0(3) ?
C23 C22 H22A . . 109.4 ?
C21 C22 H22A . . 109.4 ?
C23 C22 H22B . . 109.4 ?
C21 C22 H22B . . 109.4 ?
H22A C22 H22B . . 108.0 ?
C24 C23 C29 . . 109.4(3) ?
C24 C23 C22 . . 109.3(3) ?
C29 C23 C22 . . 110.0(3) ?
C24 C23 H23 . . 109.4 ?
C29 C23 H23 . . 109.4 ?
C22 C23 H23 . . 109.4 ?
C23 C24 C25 . . 109.5(3) ?
C23 C24 H24A . . 109.8 ?
C25 C24 H24A . . 109.8 ?
C23 C24 H24B . . 109.8 ?
C25 C24 H24B . . 109.8 ?
H24A C24 H24B . . 108.2 ?
C24 C25 C30 . . 110.1(3) ?
C24 C25 C26 . . 109.9(3) ?
C30 C25 C26 . . 109.0(3) ?
C24 C25 H25 . . 109.3 ?
C30 C25 H25 . . 109.3 ?
C26 C25 H25 . . 109.3 ?
C25 C26 C21 . . 110.6(3) ?
C25 C26 H26A . . 109.5 ?
C21 C26 H26A . . 109.5 ?
C25 C26 H26B . . 109.5 ?
C21 C26 H26B . . 109.5 ?
H26A C26 H26B . . 108.1 ?
C28 C27 C21 . . 110.6(3) ?
C28 C27 H27A . . 109.5 ?
C21 C27 H27A . . 109.5 ?
C28 C27 H27B . . 109.5 ?
C21 C27 H27B . . 109.5 ?
H27A C27 H27B . . 108.1 ?
C29 C28 C30 . . 109.1(3) ?
C29 C28 C27 . . 109.7(3) ?
C30 C28 C27 . . 110.5(3) ?
C29 C28 H28 . . 109.2 ?
C30 C28 H28 . . 109.2 ?
C27 C28 H28 . . 109.2 ?
C28 C29 C23 . . 109.2(3) ?
C28 C29 H29A . . 109.8 ?
C23 C29 H29A . . 109.8 ?
C28 C29 H29B . . 109.8 ?
C23 C29 H29B . . 109.8 ?
H29A C29 H29B . . 108.3 ?
C25 C30 C28 . . 109.2(3) ?
C25 C30 H30A . . 109.8 ?
C28 C30 H30A . . 109.8 ?
C25 C30 H30B . . 109.8 ?
C28 C30 H30B . . 109.8 ?
H30A C30 H30B . . 108.3 ?
Pd1 C31 H31A . . 109.5 ?
Pd1 C31 H31B . . 109.5 ?
H31A C31 H31B . . 109.5 ?
Pd1 C31 H31C . . 109.5 ?
H31A C31 H31C . . 109.5 ?
H31B C31 H31C . . 109.5 ?
C37 C32 C38 . . 109.4(3) ?
C37 C32 C33 . . 108.7(3) ?
C38 C32 C33 . . 105.8(3) ?
C37 C32 P2 . . 116.7(2) ?
C38 C32 P2 . . 108.8(2) ?
C33 C32 P2 . . 106.8(2) ?
C34 C33 C32 . . 110.7(3) ?
C34 C33 H33A . . 109.5 ?
C32 C33 H33A . . 109.5 ?
C34 C33 H33B . . 109.5 ?
C32 C33 H33B . . 109.5 ?
H33A C33 H33B . . 108.1 ?
C41 C34 C35 . . 109.5(3) ?
C41 C34 C33 . . 109.4(3) ?
C35 C34 C33 . . 109.7(3) ?
C41 C34 H34 . . 109.4 ?
C35 C34 H34 . . 109.4 ?
C33 C34 H34 . . 109.4 ?
C36 C35 C34 . . 109.4(3) ?
C36 C35 H35A . . 109.8 ?
C34 C35 H35A . . 109.8 ?
C36 C35 H35B . . 109.8 ?
C34 C35 H35B . . 109.8 ?
H35A C35 H35B . . 108.2 ?
C35 C36 C40 . . 110.0(3) ?
C35 C36 C37 . . 109.5(3) ?
C40 C36 C37 . . 110.0(3) ?
C35 C36 H36 . . 109.1 ?
C40 C36 H36 . . 109.1 ?
C37 C36 H36 . . 109.1 ?
C36 C37 C32 . . 110.2(3) ?
C36 C37 H37A . . 109.6 ?
C32 C37 H37A . . 109.6 ?
C36 C37 H37B . . 109.6 ?
C32 C37 H37B . . 109.6 ?
H37A C37 H37B . . 108.1 ?
C39 C38 C32 . . 110.9(3) ?
C39 C38 H38A . . 109.5 ?
C32 C38 H38A . . 109.5 ?
C39 C38 H38B . . 109.5 ?
C32 C38 H38B . . 109.5 ?
H38A C38 H38B . . 108.0 ?
C41 C39 C40 . . 110.3(3) ?
C41 C39 C38 . . 110.1(3) ?
C40 C39 C38 . . 108.7(3) ?
C41 C39 H39 . . 109.3 ?
C40 C39 H39 . . 109.3 ?
C38 C39 H39 . . 109.3 ?
C39 C40 C36 . . 109.1(3) ?
C39 C40 H40A . . 109.9 ?
C36 C40 H40A . . 109.9 ?
C39 C40 H40B . . 109.9 ?
C36 C40 H40B . . 109.9 ?
H40A C40 H40B . . 108.3 ?
C39 C41 C34 . . 108.9(3) ?
C39 C41 H41A . . 109.9 ?
C34 C41 H41A . . 109.9 ?
C39 C41 H41B . . 109.9 ?
C34 C41 H41B . . 109.9 ?
H41A C41 H41B . . 108.3 ?
C48 C42 C43 . . 109.1(3) ?
C48 C42 C47 . . 107.7(3) ?
C43 C42 C47 . . 106.5(3) ?
C48 C42 P2 . . 113.7(2) ?
C43 C42 P2 . . 108.9(2) ?
C47 C42 P2 . . 110.6(2) ?
C44 C43 C42 . . 110.6(3) ?
C44 C43 H43A . . 109.5 ?
C42 C43 H43A . . 109.5 ?
C44 C43 H43B . . 109.5 ?
C42 C43 H43B . . 109.5 ?
H43A C43 H43B . . 108.1 ?
C45 C44 C50 . . 109.4(3) ?
C45 C44 C43 . . 109.2(3) ?
C50 C44 C43 . . 110.3(3) ?
C45 C44 H44 . . 109.3 ?
C50 C44 H44 . . 109.3 ?
C43 C44 H44 . . 109.3 ?
C46 C45 C44 . . 109.2(3) ?
C46 C45 H45A . . 109.9 ?
C44 C45 H45A . . 109.9 ?
C46 C45 H45B . . 109.9 ?
C44 C45 H45B . . 109.9 ?
H45A C45 H45B . . 108.3 ?
C45 C46 C51 . . 110.6(3) ?
C45 C46 C47 . . 109.9(3) ?
C51 C46 C47 . . 108.3(3) ?
C45 C46 H46 . . 109.3 ?
C51 C46 H46 . . 109.3 ?
C47 C46 H46 . . 109.3 ?
C46 C47 C42 . . 111.4(3) ?
C46 C47 H47A . . 109.3 ?
C42 C47 H47A . . 109.3 ?
C46 C47 H47B . . 109.3 ?
C42 C47 H47B . . 109.3 ?
H47A C47 H47B . . 108.0 ?
C49 C48 C42 . . 110.1(3) ?
C49 C48 H48A . . 109.6 ?
C42 C48 H48A . . 109.6 ?
C49 C48 H48B . . 109.6 ?
C42 C48 H48B . . 109.6 ?
H48A C48 H48B . . 108.2 ?
C50 C49 C51 . . 109.5(3) ?
C50 C49 C48 . . 109.2(3) ?
C51 C49 C48 . . 110.8(3) ?
C50 C49 H49 . . 109.1 ?
C51 C49 H49 . . 109.1 ?
C48 C49 H49 . . 109.1 ?
C44 C50 C49 . . 109.7(3) ?
C44 C50 H50A . . 109.7 ?
C49 C50 H50A . . 109.7 ?
C44 C50 H50B . . 109.7 ?
C49 C50 H50B . . 109.7 ?
H50A C50 H50B . . 108.2 ?
C49 C51 C46 . . 108.8(3) ?
C49 C51 H51A . . 109.9 ?
C46 C51 H51A . . 109.9 ?
C49 C51 H51B . . 109.9 ?
C46 C51 H51B . . 109.9 ?
H51A C51 H51B . . 108.3 ?
C57 C52 C53 . . 107.9(3) ?
C57 C52 C58 . . 110.0(3) ?
C53 C52 C58 . . 106.1(3) ?
C57 C52 P2 . . 115.2(2) ?
C53 C52 P2 . . 109.1(2) ?
C58 C52 P2 . . 108.1(2) ?
C54 C53 C52 . . 111.0(3) ?
C54 C53 H53A . . 109.4 ?
C52 C53 H53A . . 109.4 ?
C54 C53 H53B . . 109.4 ?
C52 C53 H53B . . 109.4 ?
H53A C53 H53B . . 108.0 ?
C60 C54 C55 . . 109.7(3) ?
C60 C54 C53 . . 111.1(3) ?
C55 C54 C53 . . 108.4(3) ?
C60 C54 H54 . . 109.2 ?
C55 C54 H54 . . 109.2 ?
C53 C54 H54 . . 109.2 ?
C56 C55 C54 . . 109.2(3) ?
C56 C55 H55A . . 109.8 ?
C54 C55 H55A . . 109.8 ?
C56 C55 H55B . . 109.8 ?
C54 C55 H55B . . 109.8 ?
H55A C55 H55B . . 108.3 ?
C61 C56 C55 . . 109.3(3) ?
C61 C56 C57 . . 108.9(3) ?
C55 C56 C57 . . 110.3(3) ?
C61 C56 H56 . . 109.4 ?
C55 C56 H56 . . 109.4 ?
C57 C56 H56 . . 109.4 ?
C52 C57 C56 . . 110.4(3) ?
C52 C57 H57A . . 109.6 ?
C56 C57 H57A . . 109.6 ?
C52 C57 H57B . . 109.6 ?
C56 C57 H57B . . 109.6 ?
H57A C57 H57B . . 108.1 ?
C59 C58 C52 . . 110.7(3) ?
C59 C58 H58A . . 109.5 ?
C52 C58 H58A . . 109.5 ?
C59 C58 H58B . . 109.5 ?
C52 C58 H58B . . 109.5 ?
H58A C58 H58B . . 108.1 ?
C60 C59 C61 . . 110.0(3) ?
C60 C59 C58 . . 109.0(3) ?
C61 C59 C58 . . 110.2(3) ?
C60 C59 H59 . . 109.2 ?
C61 C59 H59 . . 109.2 ?
C58 C59 H59 . . 109.2 ?
C54 C60 C59 . . 108.3(3) ?
C54 C60 H60A . . 110.0 ?
C59 C60 H60A . . 110.0 ?
C54 C60 H60B . . 110.0 ?
C59 C60 H60B . . 110.0 ?
H60A C60 H60B . . 108.4 ?
C56 C61 C59 . . 109.6(3) ?
C56 C61 H61A . . 109.7 ?
C59 C61 H61A . . 109.7 ?
C56 C61 H61B . . 109.7 ?
C59 C61 H61B . . 109.7 ?
H61A C61 H61B . . 108.2 ?
Pd2 C62 H62A . . 109.5 ?
Pd2 C62 H62B . . 109.5 ?
H62A C62 H62B . . 109.5 ?
Pd2 C62 H62C . . 109.5 ?
H62A C62 H62C . . 109.5 ?
H62B C62 H62C . . 109.5 ?



####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_PDJPW6_0m
_database_code_depnum_ccdc_archive 'CCDC 2264690'
loop_
_audit_author_name
_audit_author_address
'Phil Jeffrey'
;Princeton University
United States of America
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            PW6
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H45 Br N O P Pd'
_chemical_formula_weight         544.86

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'
N N 0.0061 0.0033 '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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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. 
;

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'

_cell_length_a                   31.4611(9)
_cell_length_b                   8.1772(2)
_cell_length_c                   23.0772(6)
_cell_angle_alpha                90
_cell_angle_beta                 124.5770(9)
_cell_angle_gamma                90
_cell_volume                     4888.2(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    140
_cell_measurement_theta_min      3.5925
_cell_measurement_theta_max      30.2782

_exptl_crystal_description       prism
_exptl_crystal_colour            'translucent intense brown-red'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_F_000             2256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.182
_exptl_absorpt_coefficient_mu    2.470
_shelx_estimated_absorpt_T_min   0.468
_shelx_estimated_absorpt_T_max   0.662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus tube'
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            84114
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_limit_h_min       -58
_diffrn_reflns_limit_h_max       58
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.572
_diffrn_reflns_theta_max         41.154
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             16247
_reflns_number_gt                14040
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker Instrument Service v2014.11.0.1'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+1.8811P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'dual space'
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16247
_refine_ls_number_parameters     351
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0278
_refine_ls_R_factor_gt           0.0198
_refine_ls_wR_factor_ref         0.0442
_refine_ls_wR_factor_gt          0.0422
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

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 0.35983(2) 0.26334(2) 0.43322(2) 0.01095(1) Uani 1 1 d . . . . .
N1 N 0.37276(2) 0.22437(7) 0.35407(3) 0.01175(8) Uani 1 1 d . . . . .
P1 P 0.38519(2) 0.38276(2) 0.53897(2) 0.01197(3) Uani 1 1 d . . . . .
Br1A Br 0.27412(5) 0.1426(2) 0.38877(9) 0.01787(16) Uani 0.338(8) 1 d . U P A 1
Br1B Br 0.28014(7) 0.1161(2) 0.39742(8) 0.02760(15) Uani 0.662(8) 1 d . U P A 2
C1 C 0.33933(3) 0.32472(9) 0.28736(4) 0.01580(11) Uani 1 1 d . . . . .
C2 C 0.29533(3) 0.21688(13) 0.23178(5) 0.02792(17) Uani 1 1 d . . . . .
H2A H 0.2759 0.2765 0.1864 0.034 Uiso 1 1 calc R U . . .
H2B H 0.2714 0.1949 0.2458 0.034 Uiso 1 1 calc R U . . .
C3 C 0.31412(4) 0.05406(14) 0.22143(5) 0.0335(2) Uani 1 1 d . . . . .
H3A H 0.2843 -0.0117 0.1852 0.040 Uiso 1 1 calc R U . . .
H3B H 0.3368 0.0742 0.2053 0.040 Uiso 1 1 calc R U . . .
O1 O 0.41115(2) 0.31456(7) 0.40860(3) 0.01436(8) Uani 1 1 d . . . . .
C4 C 0.34373(4) -0.03862(11) 0.29099(6) 0.02814(17) Uani 1 1 d . . . . .
H4A H 0.3554 -0.1447 0.2839 0.034 Uiso 1 1 calc R U . . .
H4B H 0.3202 -0.0618 0.3055 0.034 Uiso 1 1 calc R U . . .
C5 C 0.39070(3) 0.05508(9) 0.35000(4) 0.01715(11) Uani 1 1 d . . . . .
C6 C 0.31659(4) 0.46853(11) 0.30340(4) 0.02320(14) Uani 1 1 d . . . . .
H6A H 0.3446 0.5383 0.3393 0.035 Uiso 1 1 calc R U . . .
H6B H 0.2965 0.4273 0.3208 0.035 Uiso 1 1 calc R U . . .
H6C H 0.2941 0.5323 0.2604 0.035 Uiso 1 1 calc R U . . .
C7 C 0.37140(4) 0.39657(13) 0.26254(5) 0.02829(17) Uani 1 1 d . . . . .
H7A H 0.4027 0.4470 0.3025 0.042 Uiso 1 1 calc R U . . .
H7B H 0.3510 0.4794 0.2263 0.042 Uiso 1 1 calc R U . . .
H7C H 0.3810 0.3092 0.2429 0.042 Uiso 1 1 calc R U . . .
C8 C 0.41261(4) -0.03161(11) 0.41983(5) 0.02860(18) Uani 1 1 d . . . . .
H8A H 0.3863 -0.0362 0.4299 0.043 Uiso 1 1 calc R U . . .
H8B H 0.4428 0.0285 0.4574 0.043 Uiso 1 1 calc R U . . .
H8C H 0.4229 -0.1430 0.4171 0.043 Uiso 1 1 calc R U . . .
C9 C 0.43371(4) 0.06568(11) 0.33760(5) 0.02448(15) Uani 1 1 d . . . . .
H9A H 0.4490 -0.0428 0.3437 0.037 Uiso 1 1 calc R U . . .
H9B H 0.4604 0.1420 0.3715 0.037 Uiso 1 1 calc R U . . .
H9C H 0.4192 0.1046 0.2897 0.037 Uiso 1 1 calc R U . . .
C10 C 0.45056(3) 0.48601(9) 0.57677(4) 0.01549(10) Uani 1 1 d . . . . .
C11A C 0.47927(9) 0.5418(4) 0.65233(11) 0.0204(5) Uani 0.474(6) 1 d D U P B 1
H11A H 0.4898 0.4462 0.6832 0.031 Uiso 0.474(6) 1 calc R U P B 1
H11B H 0.4567 0.6114 0.6584 0.031 Uiso 0.474(6) 1 calc R U P B 1
H11C H 0.5099 0.6039 0.6645 0.031 Uiso 0.474(6) 1 calc R U P B 1
C12A C 0.48729(7) 0.3632(3) 0.57155(16) 0.0211(4) Uani 0.474(6) 1 d D U P B 1
H12A H 0.4984 0.2760 0.6065 0.032 Uiso 0.474(6) 1 calc R U P B 1
H12B H 0.5176 0.4224 0.5807 0.032 Uiso 0.474(6) 1 calc R U P B 1
H12C H 0.4686 0.3154 0.5243 0.032 Uiso 0.474(6) 1 calc R U P B 1
C13A C 0.44114(10) 0.6249(3) 0.52731(13) 0.0193(4) Uani 0.474(6) 1 d D U P B 1
H13A H 0.4743 0.6679 0.5394 0.029 Uiso 0.474(6) 1 calc R U P B 1
H13B H 0.4218 0.7122 0.5318 0.029 Uiso 0.474(6) 1 calc R U P B 1
H13C H 0.4212 0.5846 0.4787 0.029 Uiso 0.474(6) 1 calc R U P B 1
C11B C 0.46930(9) 0.6036(3) 0.64113(11) 0.0204(4) Uani 0.526(6) 1 d D U P B 2
H11D H 0.5053 0.6350 0.6620 0.031 Uiso 0.526(6) 1 calc R U P B 2
H11E H 0.4667 0.5472 0.6764 0.031 Uiso 0.526(6) 1 calc R U P B 2
H11F H 0.4476 0.7018 0.6249 0.031 Uiso 0.526(6) 1 calc R U P B 2
C12B C 0.49073(7) 0.3555(2) 0.59849(18) 0.0237(5) Uani 0.526(6) 1 d D U P B 2
H12D H 0.4965 0.2963 0.6393 0.036 Uiso 0.526(6) 1 calc R U P B 2
H12E H 0.5231 0.4063 0.6109 0.036 Uiso 0.526(6) 1 calc R U P B 2
H12F H 0.4787 0.2790 0.5594 0.036 Uiso 0.526(6) 1 calc R U P B 2
C13B C 0.45084(10) 0.5927(3) 0.52120(12) 0.0217(4) Uani 0.526(6) 1 d D U P B 2
H13D H 0.4865 0.6206 0.5386 0.033 Uiso 0.526(6) 1 calc R U P B 2
H13E H 0.4312 0.6932 0.5129 0.033 Uiso 0.526(6) 1 calc R U P B 2
H13F H 0.4350 0.5315 0.4771 0.033 Uiso 0.526(6) 1 calc R U P B 2
C14 C 0.39359(3) 0.22698(9) 0.60633(4) 0.01831(12) Uani 1 1 d . . . . .
C15A C 0.33864(7) 0.1862(3) 0.58736(9) 0.0283(4) Uani 0.526(2) 1 d D U P C 1
H15A H 0.3258 0.2785 0.6003 0.042 Uiso 0.526(2) 1 calc R U P C 1
H15B H 0.3404 0.0884 0.6132 0.042 Uiso 0.526(2) 1 calc R U P C 1
H15C H 0.3152 0.1659 0.5367 0.042 Uiso 0.526(2) 1 calc R U P C 1
C17A C 0.42656(9) 0.2823(2) 0.68178(8) 0.0259(4) Uani 0.526(2) 1 d D U P C 1
H17A H 0.4258 0.1993 0.7118 0.039 Uiso 0.526(2) 1 calc R U P C 1
H17B H 0.4132 0.3859 0.6866 0.039 Uiso 0.526(2) 1 calc R U P C 1
H17C H 0.4622 0.2978 0.6960 0.039 Uiso 0.526(2) 1 calc R U P C 1
C16A C 0.41332(8) 0.07442(19) 0.59314(9) 0.0269(4) Uani 0.526(2) 1 d . U P C 1
H16A H 0.4182 -0.0109 0.6262 0.040 Uiso 0.526(2) 1 calc R U P C 1
H16B H 0.4464 0.0975 0.5997 0.040 Uiso 0.526(2) 1 calc R U P C 1
H16C H 0.3883 0.0369 0.5448 0.040 Uiso 0.526(2) 1 calc R U P C 1
C15B C 0.34950(8) 0.1022(2) 0.57474(10) 0.0220(3) Uani 0.474(2) 1 d D U P C 2
H15D H 0.3565 0.0222 0.6108 0.033 Uiso 0.474(2) 1 calc R U P C 2
H15E H 0.3468 0.0459 0.5353 0.033 Uiso 0.474(2) 1 calc R U P C 2
H15F H 0.3170 0.1588 0.5580 0.033 Uiso 0.474(2) 1 calc R U P C 2
C16B C 0.44339(8) 0.1170(2) 0.63348(9) 0.0232(4) Uani 0.474(2) 1 d D U P C 2
H16D H 0.4436 0.0246 0.6607 0.035 Uiso 0.474(2) 1 calc R U P C 2
H16E H 0.4745 0.1829 0.6634 0.035 Uiso 0.474(2) 1 calc R U P C 2
H16F H 0.4427 0.0758 0.5931 0.035 Uiso 0.474(2) 1 calc R U P C 2
C17B C 0.40123(9) 0.2971(2) 0.67428(9) 0.0212(3) Uani 0.474(2) 1 d . U P C 2
H17D H 0.4299 0.3754 0.6963 0.032 Uiso 0.474(2) 1 calc R U P C 2
H17E H 0.4091 0.2076 0.7072 0.032 Uiso 0.474(2) 1 calc R U P C 2
H17F H 0.3695 0.3524 0.6622 0.032 Uiso 0.474(2) 1 calc R U P C 2
C18 C 0.33695(3) 0.54532(10) 0.52526(4) 0.01792(12) Uani 1 1 d . . . . .
C19A C 0.28142(6) 0.4876(3) 0.47615(10) 0.0275(4) Uani 0.520(2) 1 d D U P D 1
H19A H 0.2579 0.5771 0.4680 0.041 Uiso 0.520(2) 1 calc R U P D 1
H19B H 0.2754 0.3949 0.4976 0.041 Uiso 0.520(2) 1 calc R U P D 1
H19C H 0.2751 0.4534 0.4312 0.041 Uiso 0.520(2) 1 calc R U P D 1
C20A C 0.34406(8) 0.6191(3) 0.59177(9) 0.0253(3) Uani 0.520(2) 1 d D U P D 1
H20A H 0.3797 0.6573 0.6238 0.038 Uiso 0.520(2) 1 calc R U P D 1
H20B H 0.3367 0.5354 0.6154 0.038 Uiso 0.520(2) 1 calc R U P D 1
H20C H 0.3203 0.7113 0.5784 0.038 Uiso 0.520(2) 1 calc R U P D 1
C21A C 0.34031(7) 0.6988(2) 0.48450(9) 0.0242(3) Uani 0.520(2) 1 d D U P D 1
H21A H 0.3727 0.7578 0.5162 0.036 Uiso 0.520(2) 1 calc R U P D 1
H21B H 0.3111 0.7722 0.4689 0.036 Uiso 0.520(2) 1 calc R U P D 1
H21C H 0.3392 0.6598 0.4435 0.036 Uiso 0.520(2) 1 calc R U P D 1
C19B C 0.29031(6) 0.4552(2) 0.51925(11) 0.0229(4) Uani 0.480(2) 1 d D U P D 2
H19D H 0.3015 0.4110 0.5653 0.034 Uiso 0.480(2) 1 calc R U P D 2
H19E H 0.2784 0.3656 0.4852 0.034 Uiso 0.480(2) 1 calc R U P D 2
H19F H 0.2620 0.5329 0.5035 0.034 Uiso 0.480(2) 1 calc R U P D 2
C20B C 0.35838(8) 0.6669(2) 0.58460(10) 0.0202(3) Uani 0.480(2) 1 d D U P D 2
H20D H 0.3733 0.6084 0.6292 0.030 Uiso 0.480(2) 1 calc R U P D 2
H20E H 0.3306 0.7386 0.5767 0.030 Uiso 0.480(2) 1 calc R U P D 2
H20F H 0.3852 0.7328 0.5865 0.030 Uiso 0.480(2) 1 calc R U P D 2
C21B C 0.31605(7) 0.6231(2) 0.45576(9) 0.0229(3) Uani 0.480(2) 1 d D U P D 2
H21D H 0.3442 0.6760 0.4562 0.034 Uiso 0.480(2) 1 calc R U P D 2
H21E H 0.2902 0.7052 0.4464 0.034 Uiso 0.480(2) 1 calc R U P D 2
H21F H 0.3000 0.5395 0.4188 0.034 Uiso 0.480(2) 1 calc R U P D 2


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 O1 2.0362(5) . ?
Pd1 N1 2.1088(6) . ?
Pd1 P1 2.30988(18) . ?
Pd1 Br1B 2.4630(8) . ?
Pd1 Br1A 2.4816(14) . ?
N1 O1 1.3642(8) . ?
N1 C5 1.5178(9) . ?
N1 C1 1.5204(9) . ?
P1 C18 1.9041(8) . ?
P1 C14 1.9087(7) . ?
P1 C10 1.9149(7) . ?
C1 C2 1.5244(11) . ?
C1 C6 1.5271(11) . ?
C1 C7 1.5322(11) . ?
C2 C3 1.5295(15) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.5236(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.5301(12) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C8 1.5212(12) . ?
C5 C9 1.5362(11) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C12B 1.5060(19) . ?
C10 C11A 1.5090(19) . ?
C10 C13A 1.516(2) . ?
C10 C13B 1.555(2) . ?
C10 C11B 1.5763(18) . ?
C10 C12A 1.586(2) . ?
C11A H11A 0.9800 . ?
C11A H11B 0.9800 . ?
C11A H11C 0.9800 . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C11B H11D 0.9800 . ?
C11B H11E 0.9800 . ?
C11B H11F 0.9800 . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14 C16A 1.500(2) . ?
C14 C17A 1.5042(18) . ?
C14 C15B 1.5324(18) . ?
C14 C17B 1.5548(18) . ?
C14 C15A 1.5598(19) . ?
C14 C16B 1.594(2) . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18 C21B 1.4873(19) . ?
C18 C20B 1.5067(18) . ?
C18 C19A 1.5206(18) . ?
C18 C20A 1.5426(18) . ?
C18 C19B 1.5761(18) . ?
C18 C21A 1.6072(19) . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?

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
O1 Pd1 N1 38.38(2) . . ?
O1 Pd1 P1 110.772(15) . . ?
N1 Pd1 P1 149.117(16) . . ?
O1 Pd1 Br1B 145.51(2) . . ?
N1 Pd1 Br1B 107.19(2) . . ?
P1 Pd1 Br1B 103.687(19) . . ?
O1 Pd1 Br1A 144.50(4) . . ?
N1 Pd1 Br1A 106.28(4) . . ?
P1 Pd1 Br1A 104.34(3) . . ?
O1 N1 C5 112.61(5) . . ?
O1 N1 C1 112.57(5) . . ?
C5 N1 C1 119.83(5) . . ?
O1 N1 Pd1 67.93(3) . . ?
C5 N1 Pd1 116.92(4) . . ?
C1 N1 Pd1 115.64(4) . . ?
C18 P1 C14 109.28(4) . . ?
C18 P1 C10 108.46(3) . . ?
C14 P1 C10 107.86(3) . . ?
C18 P1 Pd1 110.78(2) . . ?
C14 P1 Pd1 112.55(2) . . ?
C10 P1 Pd1 107.78(2) . . ?
N1 C1 C2 108.41(6) . . ?
N1 C1 C6 108.68(6) . . ?
C2 C1 C6 108.83(7) . . ?
N1 C1 C7 111.20(6) . . ?
C2 C1 C7 112.55(7) . . ?
C6 C1 C7 107.09(7) . . ?
C1 C2 C3 112.83(7) . . ?
C1 C2 H2A 109.0 . . ?
C3 C2 H2A 109.0 . . ?
C1 C2 H2B 109.0 . . ?
C3 C2 H2B 109.0 . . ?
H2A C2 H2B 107.8 . . ?
C4 C3 C2 109.14(8) . . ?
C4 C3 H3A 109.9 . . ?
C2 C3 H3A 109.9 . . ?
C4 C3 H3B 109.9 . . ?
C2 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
N1 O1 Pd1 73.69(3) . . ?
C3 C4 C5 113.13(8) . . ?
C3 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
C3 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
N1 C5 C8 108.68(6) . . ?
N1 C5 C4 107.85(6) . . ?
C8 C5 C4 109.73(8) . . ?
N1 C5 C9 110.97(6) . . ?
C8 C5 C9 107.84(7) . . ?
C4 C5 C9 111.73(7) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11A C10 C13A 112.14(14) . . ?
C12B C10 C13B 105.99(13) . . ?
C12B C10 C11B 108.92(12) . . ?
C13B C10 C11B 105.10(11) . . ?
C11A C10 C12A 107.15(12) . . ?
C13A C10 C12A 104.87(13) . . ?
C12B C10 P1 108.71(8) . . ?
C11A C10 P1 116.32(8) . . ?
C13A C10 P1 106.68(10) . . ?
C13B C10 P1 112.27(10) . . ?
C11B C10 P1 115.40(8) . . ?
C12A C10 P1 109.08(8) . . ?
C10 C11A H11A 109.5 . . ?
C10 C11A H11B 109.5 . . ?
H11A C11A H11B 109.5 . . ?
C10 C11A H11C 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C10 C12A H12A 109.5 . . ?
C10 C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C10 C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C10 C13A H13A 109.5 . . ?
C10 C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C10 C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C10 C11B H11D 109.5 . . ?
C10 C11B H11E 109.5 . . ?
H11D C11B H11E 109.5 . . ?
C10 C11B H11F 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C10 C12B H12D 109.5 . . ?
C10 C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C10 C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C10 C13B H13D 109.5 . . ?
C10 C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C10 C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C16A C14 C17A 113.10(12) . . ?
C15B C14 C17B 107.77(11) . . ?
C16A C14 C15A 106.58(12) . . ?
C17A C14 C15A 108.41(12) . . ?
C15B C14 C16B 103.51(11) . . ?
C17B C14 C16B 104.88(12) . . ?
C16A C14 P1 105.77(8) . . ?
C17A C14 P1 115.33(8) . . ?
C15B C14 P1 112.78(8) . . ?
C17B C14 P1 116.49(8) . . ?
C15A C14 P1 107.17(8) . . ?
C16B C14 P1 110.34(8) . . ?
C14 C15A H15A 109.5 . . ?
C14 C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14 C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C14 C17A H17A 109.5 . . ?
C14 C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C14 C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C14 C16A H16A 109.5 . . ?
C14 C16A H16B 109.5 . . ?
H16A C16A H16B 109.5 . . ?
C14 C16A H16C 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C14 C15B H15D 109.5 . . ?
C14 C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14 C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C14 C16B H16D 109.5 . . ?
C14 C16B H16E 109.5 . . ?
H16D C16B H16E 109.5 . . ?
C14 C16B H16F 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C14 C17B H17D 109.5 . . ?
C14 C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C14 C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C21B C18 C20B 113.19(11) . . ?
C19A C18 C20A 108.63(11) . . ?
C21B C18 C19B 106.58(12) . . ?
C20B C18 C19B 107.61(11) . . ?
C19A C18 C21A 103.63(12) . . ?
C20A C18 C21A 104.87(12) . . ?
C21B C18 P1 107.50(8) . . ?
C20B C18 P1 113.97(8) . . ?
C19A C18 P1 112.16(8) . . ?
C20A C18 P1 117.11(8) . . ?
C19B C18 P1 107.62(8) . . ?
C21A C18 P1 109.35(7) . . ?
C18 C19A H19A 109.5 . . ?
C18 C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C18 C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C18 C20A H20A 109.5 . . ?
C18 C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C18 C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C18 C21A H21A 109.5 . . ?
C18 C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C18 C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C18 C19B H19D 109.5 . . ?
C18 C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C18 C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C18 C20B H20D 109.5 . . ?
C18 C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C18 C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C18 C21B H21D 109.5 . . ?
C18 C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C18 C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?

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
O1 N1 C1 C2 -175.52(6) . . . . ?
C5 N1 C1 C2 48.56(8) . . . . ?
Pd1 N1 C1 C2 -100.11(6) . . . . ?
O1 N1 C1 C6 -57.38(7) . . . . ?
C5 N1 C1 C6 166.70(6) . . . . ?
Pd1 N1 C1 C6 18.03(7) . . . . ?
O1 N1 C1 C7 60.25(8) . . . . ?
C5 N1 C1 C7 -75.67(8) . . . . ?
Pd1 N1 C1 C7 135.66(6) . . . . ?
N1 C1 C2 C3 -51.79(10) . . . . ?
C6 C1 C2 C3 -169.84(8) . . . . ?
C7 C1 C2 C3 71.63(10) . . . . ?
C1 C2 C3 C4 59.17(11) . . . . ?
C5 N1 O1 Pd1 -111.12(5) . . . . ?
C1 N1 O1 Pd1 109.71(5) . . . . ?
C2 C3 C4 C5 -59.57(11) . . . . ?
O1 N1 C5 C8 56.70(8) . . . . ?
C1 N1 C5 C8 -167.40(7) . . . . ?
Pd1 N1 C5 C8 -19.12(8) . . . . ?
O1 N1 C5 C4 175.60(6) . . . . ?
C1 N1 C5 C4 -48.50(8) . . . . ?
Pd1 N1 C5 C4 99.78(6) . . . . ?
O1 N1 C5 C9 -61.71(8) . . . . ?
C1 N1 C5 C9 74.19(8) . . . . ?
Pd1 N1 C5 C9 -137.53(6) . . . . ?
C3 C4 C5 N1 52.29(9) . . . . ?
C3 C4 C5 C8 170.52(8) . . . . ?
C3 C4 C5 C9 -69.92(10) . . . . ?

_refine_diff_density_max         0.731
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.072

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_PDJPW4_0m
_database_code_depnum_ccdc_archive 'CCDC 2264692'
loop_
_audit_author_name
_audit_author_address
'Phil Jeffrey'
;Princeton University
United States of America
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_audit_creation_date             2021-12-15
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            PW4
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H45 Cl N O P Pd'
_chemical_formula_sum            'C21 H45 Cl N O P Pd'
_chemical_formula_weight         500.40
_chemical_melting_point          ?
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'
N N 0.0061 0.0033 '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'

_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. 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.7317(3)
_cell_length_b                   12.1009(3)
_cell_length_c                   14.8868(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.6637(10)
_cell_angle_gamma                90
_cell_volume                     2392.03(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9631
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      45.3822
_cell_measurement_theta_min      2.2663
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  0.7489
_exptl_absorpt_correction_T_min  0.6660
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'translucent intense orange-brown'
_exptl_crystal_density_diffrn    1.389
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lozenge
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.369
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.166
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            107213
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         43.109
_diffrn_reflns_theta_min         2.266
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine focus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15362
_reflns_number_total             17744
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'Bruker Instrument Service v2014.11.0.1'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_refine_diff_density_max         0.605
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     248
_refine_ls_number_reflns         17744
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0186
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²+0.4157P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0448
_refine_special_details          
;
 
;
_olex2_refinement_description    
;
1.a Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C3(H3A,H3B), C2(H2A,H2B)
1.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.22380(2) 0.38993(2) 0.27451(2) 0.00882(1) Uani 1 1 d . . . . .
C1 C 0.19807(5) 0.15641(5) 0.18621(4) 0.01315(8) Uani 1 1 d . . . . .
P1 P 0.25376(2) 0.57424(2) 0.25767(2) 0.00858(2) Uani 1 1 d . . . . .
Cl1 Cl 0.08350(2) 0.39616(2) 0.31004(2) 0.01836(3) Uani 1 1 d . . . . .
O1 O 0.33040(3) 0.28976(4) 0.26420(4) 0.01325(7) Uani 1 1 d . . . . .
N1 N 0.26306(4) 0.22358(4) 0.27844(4) 0.01011(7) Uani 1 1 d . . . . .
C6 C 0.14619(6) 0.23597(6) 0.09894(5) 0.01937(11) Uani 1 1 d . . . . .
H6A H 0.1972 0.2765 0.0866 0.029 Uiso 1 1 calc R U . . .
H6B H 0.1047 0.2883 0.1151 0.029 Uiso 1 1 calc R U . . .
H6C H 0.1034 0.1940 0.0392 0.029 Uiso 1 1 calc R U . . .
C5 C 0.30591(4) 0.16914(5) 0.38076(4) 0.01253(8) Uani 1 1 d . . . . .
C4 C 0.21891(5) 0.10963(5) 0.39062(5) 0.01540(9) Uani 1 1 d . . . . .
H4A H 0.2460 0.0672 0.4537 0.018 Uiso 1 1 calc R U . . .
H4B H 0.1716 0.1655 0.3944 0.018 Uiso 1 1 calc R U . . .
C3 C 0.16138(5) 0.03134(5) 0.30474(5) 0.01752(10) Uani 1 1 d . . . . .
H3A H 0.1063 -0.0047 0.3151 0.021 Uiso 1 1 calc R U . . .
H3B H 0.2071 -0.0269 0.3017 0.021 Uiso 1 1 calc R U . . .
C2 C 0.11800(5) 0.09638(5) 0.20766(5) 0.01627(10) Uani 1 1 d . . . . .
H2A H 0.0695 0.1514 0.2103 0.020 Uiso 1 1 calc R U . . .
H2B H 0.0805 0.0451 0.1520 0.020 Uiso 1 1 calc R U . . .
C7 C 0.26256(6) 0.07676(6) 0.15786(6) 0.02202(12) Uani 1 1 d . . . . .
H7A H 0.2851 0.0154 0.2055 0.033 Uiso 1 1 calc R U . . .
H7B H 0.3213 0.1162 0.1594 0.033 Uiso 1 1 calc R U . . .
H7C H 0.2224 0.0479 0.0906 0.033 Uiso 1 1 calc R U . . .
C8 C 0.39340(5) 0.09114(6) 0.39535(6) 0.02062(12) Uani 1 1 d . . . . .
H8A H 0.4275 0.0686 0.4654 0.031 Uiso 1 1 calc R U . . .
H8B H 0.4414 0.1294 0.3767 0.031 Uiso 1 1 calc R U . . .
H8C H 0.3672 0.0256 0.3533 0.031 Uiso 1 1 calc R U . . .
C9 C 0.34681(6) 0.25900(6) 0.46045(5) 0.01888(11) Uani 1 1 d . . . . .
H9A H 0.3748 0.2248 0.5267 0.028 Uiso 1 1 calc R U . . .
H9B H 0.2921 0.3093 0.4538 0.028 Uiso 1 1 calc R U . . .
H9C H 0.3997 0.3005 0.4520 0.028 Uiso 1 1 calc R U . . .
C10 C 0.26569(5) 0.65387(5) 0.37294(4) 0.01298(8) Uani 1 1 d . . . . .
C11 C 0.31420(6) 0.57650(6) 0.46390(4) 0.01833(11) Uani 1 1 d . . . . .
H11A H 0.3226 0.6163 0.5243 0.027 Uiso 1 1 calc R U . . .
H11B H 0.3802 0.5519 0.4704 0.027 Uiso 1 1 calc R U . . .
H11C H 0.2707 0.5121 0.4547 0.027 Uiso 1 1 calc R U . . .
C12 C 0.16028(5) 0.68085(6) 0.36505(5) 0.01798(10) Uani 1 1 d . . . . .
H12A H 0.1664 0.7076 0.4296 0.027 Uiso 1 1 calc R U . . .
H12B H 0.1185 0.6141 0.3462 0.027 Uiso 1 1 calc R U . . .
H12C H 0.1288 0.7381 0.3144 0.027 Uiso 1 1 calc R U . . .
C13 C 0.32682(6) 0.76148(5) 0.39426(5) 0.01808(10) Uani 1 1 d . . . . .
H13A H 0.3976 0.7441 0.4123 0.027 Uiso 1 1 calc R U . . .
H13B H 0.3217 0.8008 0.4494 0.027 Uiso 1 1 calc R U . . .
H13C H 0.3002 0.8082 0.3346 0.027 Uiso 1 1 calc R U . . .
C14 C 0.37937(4) 0.58329(5) 0.24849(4) 0.01211(8) Uani 1 1 d . . . . .
C15 C 0.46211(5) 0.54422(6) 0.34913(5) 0.01732(10) Uani 1 1 d . . . . .
H15A H 0.4693 0.5979 0.4011 0.026 Uiso 1 1 calc R U . . .
H15B H 0.5261 0.5378 0.3442 0.026 Uiso 1 1 calc R U . . .
H15C H 0.4436 0.4721 0.3662 0.026 Uiso 1 1 calc R U . . .
C16 C 0.40793(5) 0.69763(6) 0.22300(5) 0.01774(10) Uani 1 1 d . . . . .
H16A H 0.4763 0.6948 0.2276 0.027 Uiso 1 1 calc R U . . .
H16B H 0.4052 0.7526 0.2701 0.027 Uiso 1 1 calc R U . . .
H16C H 0.3605 0.7182 0.1551 0.027 Uiso 1 1 calc R U . . .
C17 C 0.38164(5) 0.50036(5) 0.17035(5) 0.01599(9) Uani 1 1 d . . . . .
H17A H 0.3517 0.4302 0.1766 0.024 Uiso 1 1 calc R U . . .
H17B H 0.4515 0.4880 0.1816 0.024 Uiso 1 1 calc R U . . .
H17C H 0.3431 0.5304 0.1033 0.024 Uiso 1 1 calc R U . . .
C18 C 0.15143(4) 0.64073(5) 0.14235(4) 0.01164(8) Uani 1 1 d . . . . .
C19 C 0.04742(5) 0.60495(6) 0.13308(5) 0.01636(9) Uani 1 1 d . . . . .
H19A H 0.0358 0.6380 0.1873 0.025 Uiso 1 1 calc R U . . .
H19B H 0.0452 0.5242 0.1371 0.025 Uiso 1 1 calc R U . . .
H19C H -0.0049 0.6298 0.0689 0.025 Uiso 1 1 calc R U . . .
C20 C 0.15483(5) 0.76754(5) 0.13857(5) 0.01715(10) Uani 1 1 d . . . . .
H20A H 0.2213 0.7911 0.1458 0.026 Uiso 1 1 calc R U . . .
H20B H 0.1423 0.7987 0.1929 0.026 Uiso 1 1 calc R U . . .
H20C H 0.1030 0.7936 0.0745 0.026 Uiso 1 1 calc R U . . .
C21 C 0.15894(5) 0.59360(6) 0.04989(4) 0.01604(10) Uani 1 1 d . . . . .
H21A H 0.1641 0.5129 0.0550 0.024 Uiso 1 1 calc R U . . .
H21B H 0.2188 0.6237 0.0458 0.024 Uiso 1 1 calc R U . . .
H21C H 0.0987 0.6142 -0.0101 0.024 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
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 2.30828(16) . ?
Pd1 Cl1 2.34615(16) . ?
Pd1 O1 2.0414(4) . ?
Pd1 N1 2.0882(5) . ?
C1 N1 1.5244(8) . ?
C1 C6 1.5294(9) . ?
C1 C2 1.5321(9) . ?
C1 C7 1.5353(9) . ?
P1 C10 1.9087(6) . ?
P1 C14 1.9167(6) . ?
P1 C18 1.9041(6) . ?
O1 N1 1.3611(6) . ?
N1 C5 1.5231(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 C4 1.5316(8) . ?
C5 C8 1.5351(9) . ?
C5 C9 1.5276(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C3 1.5205(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.5220(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.5436(9) . ?
C10 C12 1.5407(9) . ?
C10 C13 1.5362(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.5402(9) . ?
C14 C16 1.5406(9) . ?
C14 C17 1.5476(8) . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.5399(8) . ?
C18 C20 1.5371(8) . ?
C18 C21 1.5376(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

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 Cl1 102.826(5) . . ?
O1 Pd1 P1 112.087(13) . . ?
O1 Pd1 Cl1 144.837(13) . . ?
O1 Pd1 N1 38.468(18) . . ?
N1 Pd1 P1 150.554(13) . . ?
N1 Pd1 Cl1 106.559(13) . . ?
N1 C1 C6 108.50(5) . . ?
N1 C1 C2 107.76(5) . . ?
N1 C1 C7 111.12(5) . . ?
C6 C1 C2 109.20(5) . . ?
C6 C1 C7 107.62(5) . . ?
C2 C1 C7 112.56(5) . . ?
C10 P1 Pd1 109.730(19) . . ?
C10 P1 C14 108.63(3) . . ?
C14 P1 Pd1 107.390(19) . . ?
C18 P1 Pd1 113.096(19) . . ?
C18 P1 C10 109.02(3) . . ?
C18 P1 C14 108.87(3) . . ?
N1 O1 Pd1 72.62(3) . . ?
C1 N1 Pd1 115.50(3) . . ?
O1 N1 Pd1 68.91(3) . . ?
O1 N1 C1 112.91(4) . . ?
O1 N1 C5 113.32(4) . . ?
C5 N1 Pd1 115.77(3) . . ?
C5 N1 C1 119.78(4) . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C5 C4 107.31(5) . . ?
N1 C5 C8 111.50(5) . . ?
N1 C5 C9 108.78(5) . . ?
C4 C5 C8 112.55(5) . . ?
C9 C5 C4 108.98(5) . . ?
C9 C5 C8 107.65(5) . . ?
C5 C4 H4A 108.9 . . ?
C5 C4 H4B 108.9 . . ?
H4A C4 H4B 107.7 . . ?
C3 C4 C5 113.40(5) . . ?
C3 C4 H4A 108.9 . . ?
C3 C4 H4B 108.9 . . ?
C4 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C4 C3 C2 109.16(5) . . ?
H3A C3 H3B 108.3 . . ?
C2 C3 H3A 109.8 . . ?
C2 C3 H3B 109.8 . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
C3 C2 C1 113.48(5) . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C1 C7 H7A 109.5 . . ?
C1 C7 H7B 109.5 . . ?
C1 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 P1 108.05(4) . . ?
C12 C10 P1 109.95(4) . . ?
C12 C10 C11 105.30(5) . . ?
C13 C10 P1 115.54(4) . . ?
C13 C10 C11 109.00(5) . . ?
C13 C10 C12 108.51(5) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 P1 107.15(4) . . ?
C15 C14 C16 109.25(5) . . ?
C15 C14 C17 105.45(5) . . ?
C16 C14 P1 116.35(4) . . ?
C16 C14 C17 107.47(5) . . ?
C17 C14 P1 110.63(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 P1 109.30(4) . . ?
C20 C18 P1 115.42(4) . . ?
C20 C18 C19 108.93(5) . . ?
C20 C18 C21 108.75(5) . . ?
C21 C18 P1 108.33(4) . . ?
C21 C18 C19 105.67(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

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
Pd1 O1 N1 C1 109.75(4) . . . . ?
Pd1 O1 N1 C5 -109.95(4) . . . . ?
Pd1 N1 C5 C4 96.24(5) . . . . ?
Pd1 N1 C5 C8 -140.08(4) . . . . ?
Pd1 N1 C5 C9 -21.52(6) . . . . ?
C1 N1 C5 C4 -49.57(6) . . . . ?
C1 N1 C5 C8 74.11(6) . . . . ?
C1 N1 C5 C9 -167.33(5) . . . . ?
O1 N1 C5 C4 173.11(5) . . . . ?
O1 N1 C5 C8 -63.21(6) . . . . ?
O1 N1 C5 C9 55.36(6) . . . . ?
N1 C1 C2 C3 -51.59(7) . . . . ?
N1 C5 C4 C3 52.92(7) . . . . ?
C6 C1 N1 Pd1 21.26(6) . . . . ?
C6 C1 N1 O1 -55.37(6) . . . . ?
C6 C1 N1 C5 167.15(5) . . . . ?
C6 C1 C2 C3 -169.26(5) . . . . ?
C5 C4 C3 C2 -59.52(7) . . . . ?
C4 C3 C2 C1 58.71(7) . . . . ?
C2 C1 N1 Pd1 -96.86(5) . . . . ?
C2 C1 N1 O1 -173.49(5) . . . . ?
C2 C1 N1 C5 49.03(6) . . . . ?
C7 C1 N1 Pd1 139.39(4) . . . . ?
C7 C1 N1 O1 62.76(6) . . . . ?
C7 C1 N1 C5 -74.72(6) . . . . ?
C7 C1 C2 C3 71.28(7) . . . . ?
C8 C5 C4 C3 -70.11(7) . . . . ?
C9 C5 C4 C3 170.55(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
