#------------------------------------------------------------------------------
#$Date: 2024-01-06 09:26:40 +0200 (Sat, 06 Jan 2024) $
#$Revision: 288754 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/03/1570385.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1570385
loop_
_publ_author_name
'Waddell, Peter M.'
'Tian, Lei'
'Scavuzzo, Anthony R.'
'Venigalla, Lalu'
'Scholes, Gregory D.'
'Carrow, Brad P.'
_publ_section_title
;
 Visible light-induced palladium-carbon bond weakening in catalytically
 relevant T-shaped complexes.
;
_journal_issue                   48
_journal_name_full               'Chemical science'
_journal_page_first              14217
_journal_page_last               14228
_journal_paper_doi               10.1039/d3sc02588h
_journal_volume                  14
_journal_year                    2023
_chemical_formula_sum            'C39 H63 Cl N O P Pd'
_chemical_formula_weight         734.72
_chemical_name_common            PW8
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     SHELXT
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-05-23 deposited with the CCDC.	2023-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.389(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5212(4)
_cell_length_b                   17.2596(6)
_cell_length_c                   18.8102(7)
_cell_measurement_reflns_used    7334
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      68.3043
_cell_measurement_theta_min      3.4926
_cell_volume                     4021.6(2)
_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_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            38618
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         3.493
_diffrn_source                   'ImuS micro--focus source'
_exptl_absorpt_coefficient_mu    4.908
_exptl_absorpt_correction_T_max  0.69
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/2 (Bruker AXS Inc.)'
_exptl_crystal_colour            'translucent pale orange'
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       shard
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.081
_refine_diff_density_max         1.840
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         7003
_refine_ls_number_restraints     492
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0481
_refine_ls_R_factor_gt           0.0422
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0607P)²+3.3093P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1132
_refine_ls_wR_factor_ref         0.1166
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5999
_reflns_number_total             7003
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc02588h2.cif
_cod_data_source_block           cu_PDJPW8_0m
_cod_depositor_comments
'Adding full bibliography for 1570385--1570390.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1570385
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.605
_shelx_estimated_absorpt_t_max   0.692
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'
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
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'
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_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_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) . . . . ?
