#------------------------------------------------------------------------------
#$Date: 2022-09-27 01:50:50 +0300 (Tue, 27 Sep 2022) $
#$Revision: 278199 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/13/7711338.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_7711338
loop_
_publ_author_name
'Santamaría, Nazaret'
'Velasco, Clara'
'Marín, Mario'
'Maya, Celia'
'Nicasio, M. Carmen'
_publ_section_title
;
 LPdCl2(amine) Complexes Supported by Terphenyl Phosphanes: Applications
 in Aryl Amination Reactions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01354A
_journal_year                    2022
_chemical_formula_moiety         'C41 H56 Cl2 N P Pd'
_chemical_formula_sum            'C41 H56 Cl2 N P Pd'
_chemical_formula_weight         771.13
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2022-03-15
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-03-29 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                97.274(2)
_cell_angle_beta                 97.470(2)
_cell_angle_gamma                102.579(2)
_cell_formula_units_Z            2
_cell_length_a                   9.1723(5)
_cell_length_b                   11.6910(8)
_cell_length_c                   18.9911(13)
_cell_measurement_reflns_used    8225
_cell_measurement_temperature    173
_cell_measurement_theta_max      22.69
_cell_measurement_theta_min      2.53
_cell_volume                     1945.3(2)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.56086
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            35017
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         22.841
_diffrn_reflns_theta_min         1.545
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1134 before and 0.0529 after correction.
The Ratio of minimum to maximum transmission is 0.8706.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_description       prism
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     429
_refine_ls_number_reflns         10675
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0358
_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)+(0.0266P)²+0.9529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0733
_refine_ls_wR_factor_ref         0.0808
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8494
_reflns_number_total             10675
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01354a2.cif
_cod_data_source_block           2a
_cod_database_code               7711338
_shelx_shelxl_version_number     2018/3
_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_max   0.922
_shelx_estimated_absorpt_t_min   0.869
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C10(H10), C12(H12), C22(H22), C24(H24),
 C26(H26), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
1.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.28472(2) 0.48988(2) 0.32888(2) 0.01094(5) Uani 1 1 d . . . . .
P1 P 0.38863(5) 0.43197(4) 0.23398(3) 0.00909(10) Uani 1 1 d . . . . .
Cl1 Cl 0.52375(6) 0.60150(5) 0.37818(3) 0.02144(12) Uani 1 1 d . . . . .
Cl2 Cl 0.04439(5) 0.37614(4) 0.28219(3) 0.01263(10) Uani 1 1 d . . . . .
N1 N 0.20052(19) 0.55752(15) 0.42044(9) 0.0144(4) Uani 1 1 d . . . . .
C1 C 0.2687(2) 0.32548(16) 0.15736(10) 0.0093(4) Uani 1 1 d . . . . .
C2 C 0.2003(2) 0.36549(16) 0.09712(11) 0.0100(4) Uani 1 1 d . . . . .
C3 C 0.1327(2) 0.28445(17) 0.03506(11) 0.0117(4) Uani 1 1 d . . . . .
H3 H 0.091607 0.311504 -0.005197 0.014 Uiso 1 1 calc R U . . .
C4 C 0.1257(2) 0.16466(17) 0.03223(11) 0.0122(4) Uani 1 1 d . . . . .
H4 H 0.081520 0.111850 -0.009811 0.015 Uiso 1 1 calc R U . . .
C5 C 0.1842(2) 0.12405(17) 0.09186(11) 0.0118(4) Uani 1 1 d . . . . .
H5 H 0.176450 0.043076 0.090247 0.014 Uiso 1 1 calc R U . . .
C6 C 0.2554(2) 0.20215(16) 0.15497(11) 0.0093(4) Uani 1 1 d . . . . .
C7 C 0.1935(2) 0.49100(16) 0.09460(11) 0.0106(4) Uani 1 1 d . . . . .
C8 C 0.1294(2) 0.55161(16) 0.14568(11) 0.0101(4) Uani 1 1 d . . . . .
H8 H 0.088487 0.512539 0.180902 0.012 Uiso 1 1 calc R U . . .
C9 C 0.1259(2) 0.66982(17) 0.14466(11) 0.0109(4) Uani 1 1 d . . . . .
C10 C 0.1895(2) 0.72655(17) 0.09183(11) 0.0105(4) Uani 1 1 d . . . . .
H10 H 0.191009 0.806360 0.091922 0.013 Uiso 1 1 calc R U . . .
C11 C 0.2512(2) 0.66776(17) 0.03867(11) 0.0103(4) Uani 1 1 d . . . . .
C12 C 0.2501(2) 0.54874(17) 0.04071(11) 0.0114(4) Uani 1 1 d . . . . .
H12 H 0.288150 0.507063 0.005233 0.014 Uiso 1 1 calc R U . . .
C13 C 0.0622(2) 0.73559(17) 0.20401(11) 0.0123(4) Uani 1 1 d . . . . .
C14 C -0.0916(2) 0.66038(18) 0.21382(13) 0.0189(5) Uani 1 1 d . . . . .
H14A H -0.162083 0.647490 0.169904 0.028 Uiso 1 1 calc R U . . .
H14B H -0.129365 0.701422 0.251857 0.028 Uiso 1 1 calc R U . . .
H14C H -0.079370 0.585313 0.225814 0.028 Uiso 1 1 calc R U . . .
C15 C 0.1752(2) 0.75614(19) 0.27388(12) 0.0185(4) Uani 1 1 d . . . . .
H15A H 0.192003 0.681401 0.284344 0.028 Uiso 1 1 calc R U . . .
H15B H 0.135106 0.793091 0.312604 0.028 Uiso 1 1 calc R U . . .
H15C H 0.269244 0.806826 0.268485 0.028 Uiso 1 1 calc R U . . .
C16 C 0.0394(2) 0.85558(18) 0.18797(12) 0.0185(4) Uani 1 1 d . . . . .
H16A H 0.135551 0.906719 0.185915 0.028 Uiso 1 1 calc R U . . .
H16B H -0.005833 0.890848 0.225284 0.028 Uiso 1 1 calc R U . . .
H16C H -0.025809 0.844736 0.142602 0.028 Uiso 1 1 calc R U . . .
C17 C 0.3208(2) 0.72874(17) -0.01988(11) 0.0126(4) Uani 1 1 d . . . . .
C18 C 0.3177(2) 0.85985(18) -0.01245(12) 0.0168(4) Uani 1 1 d . . . . .
H18A H 0.214611 0.866834 -0.018025 0.025 Uiso 1 1 calc R U . . .
H18B H 0.366642 0.895034 -0.048875 0.025 Uiso 1 1 calc R U . . .
H18C H 0.369892 0.900052 0.034211 0.025 Uiso 1 1 calc R U . . .
C19 C 0.2323(2) 0.66707(19) -0.09376(12) 0.0177(4) Uani 1 1 d . . . . .
H19A H 0.237193 0.585299 -0.100750 0.027 Uiso 1 1 calc R U . . .
H19B H 0.275696 0.705549 -0.130517 0.027 Uiso 1 1 calc R U . . .
H19C H 0.128572 0.671671 -0.096389 0.027 Uiso 1 1 calc R U . . .
C20 C 0.4865(2) 0.7194(2) -0.01538(13) 0.0203(5) Uani 1 1 d . . . . .
H20A H 0.541893 0.757133 0.031190 0.030 Uiso 1 1 calc R U . . .
H20B H 0.531178 0.757986 -0.051796 0.030 Uiso 1 1 calc R U . . .
H20C H 0.489793 0.637304 -0.022737 0.030 Uiso 1 1 calc R U . . .
C21 C 0.3177(2) 0.14872(16) 0.21563(11) 0.0104(4) Uani 1 1 d . . . . .
C22 C 0.4329(2) 0.08931(16) 0.20662(11) 0.0116(4) Uani 1 1 d . . . . .
H22 H 0.465326 0.081060 0.162245 0.014 Uiso 1 1 calc R U . . .
C23 C 0.4995(2) 0.04264(16) 0.26251(11) 0.0115(4) Uani 1 1 d . . . . .
C24 C 0.4447(2) 0.05315(17) 0.32758(11) 0.0126(4) Uani 1 1 d . . . . .
H24 H 0.488599 0.022634 0.365676 0.015 Uiso 1 1 calc R U . . .
C25 C 0.3258(2) 0.10802(17) 0.33764(11) 0.0134(4) Uani 1 1 d . . . . .
C26 C 0.2638(2) 0.15645(17) 0.28064(11) 0.0122(4) Uani 1 1 d . . . . .
H26 H 0.185656 0.194171 0.286296 0.015 Uiso 1 1 calc R U . . .
C27 C 0.6341(2) -0.01251(17) 0.25254(11) 0.0131(4) Uani 1 1 d . . . . .
C28 C 0.7682(2) 0.08678(19) 0.24454(13) 0.0201(5) Uani 1 1 d . . . . .
H28A H 0.791396 0.147129 0.286321 0.030 Uiso 1 1 calc R U . . .
H28B H 0.742351 0.120730 0.202551 0.030 Uiso 1 1 calc R U . . .
H28C H 0.854853 0.054595 0.239735 0.030 Uiso 1 1 calc R U . . .
C29 C 0.5947(2) -0.10558(19) 0.18440(13) 0.0217(5) Uani 1 1 d . . . . .
H29A H 0.677943 -0.142086 0.179903 0.033 Uiso 1 1 calc R U . . .
H29B H 0.575372 -0.068051 0.143181 0.033 Uiso 1 1 calc R U . . .
H29C H 0.506176 -0.165026 0.187349 0.033 Uiso 1 1 calc R U . . .
C30 C 0.6818(2) -0.0718(2) 0.31612(13) 0.0219(5) Uani 1 1 d . . . . .
H30A H 0.597306 -0.131640 0.323145 0.033 Uiso 1 1 calc R U . . .
H30B H 0.714834 -0.013297 0.358763 0.033 Uiso 1 1 calc R U . . .
H30C H 0.763170 -0.107821 0.306365 0.033 Uiso 1 1 calc R U . . .
C31 C 0.2676(2) 0.12139(19) 0.40943(11) 0.0166(4) Uani 1 1 d . . . . .
C32 C 0.0966(3) 0.0661(2) 0.39799(13) 0.0254(5) Uani 1 1 d . . . . .
H32A H 0.077717 -0.017495 0.380896 0.038 Uiso 1 1 calc R U . . .
H32B H 0.045499 0.102921 0.363184 0.038 Uiso 1 1 calc R U . . .
H32C H 0.059783 0.078287 0.442734 0.038 Uiso 1 1 calc R U . . .
C33 C 0.3454(3) 0.0622(3) 0.46522(14) 0.0417(8) Uani 1 1 d . . . . .
H33A H 0.333238 -0.020092 0.446417 0.063 Uiso 1 1 calc R U . . .
H33B H 0.300758 0.068735 0.508118 0.063 Uiso 1 1 calc R U . . .
H33C H 0.451227 0.100625 0.476335 0.063 Uiso 1 1 calc R U . . .
C34 C 0.2962(3) 0.2536(2) 0.43857(13) 0.0253(5) Uani 1 1 d . . . . .
H34A H 0.266380 0.263355 0.485163 0.038 Uiso 1 1 calc R U . . .
H34B H 0.238243 0.290287 0.406397 0.038 Uiso 1 1 calc R U . . .
H34C H 0.401931 0.290158 0.442485 0.038 Uiso 1 1 calc R U . . .
C35 C 0.4848(2) 0.55799(17) 0.19712(12) 0.0145(4) Uani 1 1 d . . . . .
H35A H 0.571598 0.602285 0.231185 0.022 Uiso 1 1 calc R U . . .
H35B H 0.416955 0.608109 0.187406 0.022 Uiso 1 1 calc R U . . .
H35C H 0.516881 0.530229 0.153281 0.022 Uiso 1 1 calc R U . . .
C36 C 0.5518(2) 0.37307(18) 0.26131(12) 0.0149(4) Uani 1 1 d . . . . .
H36A H 0.584486 0.338414 0.219370 0.022 Uiso 1 1 calc R U . . .
H36B H 0.524255 0.313575 0.290856 0.022 Uiso 1 1 calc R U . . .
H36C H 0.632646 0.436181 0.288099 0.022 Uiso 1 1 calc R U . . .
C37 C 0.2781(3) 0.5707(2) 0.48692(12) 0.0225(5) Uani 1 1 d . . . . .
H37 H 0.366361 0.543703 0.493067 0.027 Uiso 1 1 calc R U . . .
C38 C 0.2316(3) 0.6228(2) 0.54658(13) 0.0300(6) Uani 1 1 d . . . . .
H38 H 0.287210 0.630020 0.592162 0.036 Uiso 1 1 calc R U . . .
C39 C 0.1013(3) 0.6644(2) 0.53788(14) 0.0317(6) Uani 1 1 d . . . . .
H39 H 0.068478 0.700626 0.577289 0.038 Uiso 1 1 calc R U . . .
C40 C 0.0219(3) 0.6509(2) 0.47001(14) 0.0278(5) Uani 1 1 d . . . . .
H40 H -0.066226 0.677858 0.462738 0.033 Uiso 1 1 calc R U . . .
C41 C 0.0732(2) 0.59713(19) 0.41248(12) 0.0191(4) Uani 1 1 d . . . . .
H41 H 0.018002 0.587945 0.366611 0.023 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 0.0009 '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 0.1009 0.0992 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0671 0.0586 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.9167 0.6584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 Cl1 86.148(19) . . ?
P1 Pd1 Cl2 94.852(18) . . ?
Cl1 Pd1 Cl2 178.53(2) . . ?
N1 Pd1 P1 175.36(5) . . ?
N1 Pd1 Cl1 89.69(5) . . ?
N1 Pd1 Cl2 89.35(5) . . ?
C1 P1 Pd1 119.30(6) . . ?
C35 P1 Pd1 111.60(7) . . ?
C35 P1 C1 106.76(9) . . ?
C35 P1 C36 98.45(10) . . ?
C36 P1 Pd1 111.45(7) . . ?
C36 P1 C1 107.14(9) . . ?
C37 N1 Pd1 121.27(14) . . ?
C37 N1 C41 118.11(18) . . ?
C41 N1 Pd1 120.41(14) . . ?
C2 C1 P1 120.86(14) . . ?
C2 C1 C6 118.65(17) . . ?
C6 C1 P1 120.22(15) . . ?
C1 C2 C7 124.41(17) . . ?
C3 C2 C1 119.56(17) . . ?
C3 C2 C7 116.02(18) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 C2 121.22(19) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.61(18) . . ?
C5 C4 H4 120.2 . . ?
C4 C5 H5 119.4 . . ?
C4 C5 C6 121.26(18) . . ?
C6 C5 H5 119.4 . . ?
C1 C6 C21 123.81(17) . . ?
C5 C6 C1 119.49(18) . . ?
C5 C6 C21 116.67(16) . . ?
C8 C7 C2 120.57(18) . . ?
C12 C7 C2 120.14(17) . . ?
C12 C7 C8 119.29(17) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.87(18) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 C13 119.44(18) . . ?
C10 C9 C8 118.37(17) . . ?
C10 C9 C13 122.07(17) . . ?
C9 C10 H10 118.8 . . ?
C9 C10 C11 122.32(17) . . ?
C11 C10 H10 118.8 . . ?
C10 C11 C17 122.90(17) . . ?
C12 C11 C10 117.58(18) . . ?
C12 C11 C17 119.51(17) . . ?
C7 C12 C11 121.48(17) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C9 C13 C14 110.10(16) . . ?
C15 C13 C9 107.80(15) . . ?
C15 C13 C14 109.67(18) . . ?
C16 C13 C9 112.86(17) . . ?
C16 C13 C14 107.92(16) . . ?
C16 C13 C15 108.45(17) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C11 C17 C19 109.46(16) . . ?
C11 C17 C20 108.98(16) . . ?
C18 C17 C11 112.56(16) . . ?
C18 C17 C19 107.91(17) . . ?
C18 C17 C20 108.54(16) . . ?
C19 C17 C20 109.35(17) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C6 119.08(18) . . ?
C26 C21 C6 121.28(17) . . ?
C26 C21 C22 119.64(18) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 C21 121.33(18) . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 117.80(17) . . ?
C22 C23 C27 119.78(18) . . ?
C24 C23 C27 122.34(18) . . ?
C23 C24 H24 118.8 . . ?
C23 C24 C25 122.38(19) . . ?
C25 C24 H24 118.8 . . ?
C24 C25 C31 122.34(18) . . ?
C26 C25 C24 118.23(18) . . ?
C26 C25 C31 119.38(17) . . ?
C21 C26 C25 120.55(18) . . ?
C21 C26 H26 119.7 . . ?
C25 C26 H26 119.7 . . ?
C23 C27 C28 108.07(16) . . ?
C29 C27 C23 110.20(16) . . ?
C29 C27 C28 108.84(18) . . ?
C30 C27 C23 112.73(17) . . ?
C30 C27 C28 108.64(17) . . ?
C30 C27 C29 108.28(17) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C31 C32 109.84(17) . . ?
C33 C31 C25 112.65(17) . . ?
C33 C31 C32 108.3(2) . . ?
C33 C31 C34 108.6(2) . . ?
C34 C31 C25 108.50(18) . . ?
C34 C31 C32 108.84(17) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
P1 C35 H35A 109.5 . . ?
P1 C35 H35B 109.5 . . ?
P1 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P1 C36 H36A 109.5 . . ?
P1 C36 H36B 109.5 . . ?
P1 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C37 H37 118.9 . . ?
N1 C37 C38 122.3(2) . . ?
C38 C37 H37 118.9 . . ?
C37 C38 H38 120.4 . . ?
C37 C38 C39 119.3(2) . . ?
C39 C38 H38 120.4 . . ?
C38 C39 H39 120.7 . . ?
C40 C39 C38 118.5(2) . . ?
C40 C39 H39 120.7 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.6(2) . . ?
C41 C40 H40 120.2 . . ?
N1 C41 C40 122.2(2) . . ?
N1 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
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 2.2434(5) . ?
Pd1 Cl1 2.3016(5) . ?
Pd1 Cl2 2.3087(5) . ?
Pd1 N1 2.1243(16) . ?
P1 C1 1.8456(19) . ?
P1 C35 1.815(2) . ?
P1 C36 1.8224(19) . ?
N1 C37 1.339(3) . ?
N1 C41 1.344(3) . ?
C1 C2 1.413(3) . ?
C1 C6 1.415(3) . ?
C2 C3 1.394(3) . ?
C2 C7 1.489(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.382(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.399(3) . ?
C6 C21 1.487(3) . ?
C7 C8 1.394(3) . ?
C7 C12 1.390(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.392(3) . ?
C9 C10 1.392(3) . ?
C9 C13 1.533(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.398(3) . ?
C11 C12 1.395(3) . ?
C11 C17 1.529(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.539(3) . ?
C13 C15 1.531(3) . ?
C13 C16 1.524(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.528(3) . ?
C17 C19 1.530(3) . ?
C17 C20 1.540(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.402(3) . ?
C21 C26 1.388(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.386(3) . ?
C23 C24 1.395(3) . ?
C23 C27 1.533(3) . ?
C24 H24 0.9300 . ?
C24 C25 1.401(3) . ?
C25 C26 1.397(3) . ?
C25 C31 1.530(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.535(3) . ?
C27 C29 1.530(3) . ?
C27 C30 1.529(3) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.536(3) . ?
C31 C33 1.521(3) . ?
C31 C34 1.527(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37 0.9300 . ?
C37 C38 1.379(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.382(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.368(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.378(3) . ?
C41 H41 0.9300 . ?
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 P1 C1 C2 93.99(15) . . . . ?
Pd1 P1 C1 C6 -92.05(15) . . . . ?
Pd1 N1 C37 C38 174.87(18) . . . . ?
Pd1 N1 C41 C40 -174.35(18) . . . . ?
P1 C1 C2 C3 168.84(14) . . . . ?
P1 C1 C2 C7 -11.6(3) . . . . ?
P1 C1 C6 C5 -169.92(14) . . . . ?
P1 C1 C6 C21 8.0(2) . . . . ?
N1 C37 C38 C39 -0.7(4) . . . . ?
C1 C2 C3 C4 2.7(3) . . . . ?
C1 C2 C7 C8 -56.0(3) . . . . ?
C1 C2 C7 C12 124.5(2) . . . . ?
C1 C6 C21 C22 -115.8(2) . . . . ?
C1 C6 C21 C26 64.4(3) . . . . ?
C2 C1 C6 C5 4.2(3) . . . . ?
C2 C1 C6 C21 -177.89(17) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C2 C7 C8 C9 178.47(17) . . . . ?
C2 C7 C12 C11 -177.25(17) . . . . ?
C3 C2 C7 C8 123.6(2) . . . . ?
C3 C2 C7 C12 -55.9(2) . . . . ?
C3 C4 C5 C6 -2.0(3) . . . . ?
C4 C5 C6 C1 -0.6(3) . . . . ?
C4 C5 C6 C21 -178.67(17) . . . . ?
C5 C6 C21 C22 62.2(2) . . . . ?
C5 C6 C21 C26 -117.7(2) . . . . ?
C6 C1 C2 C3 -5.2(3) . . . . ?
C6 C1 C2 C7 174.38(17) . . . . ?
C6 C21 C22 C23 177.05(17) . . . . ?
C6 C21 C26 C25 -178.57(17) . . . . ?
C7 C2 C3 C4 -176.92(17) . . . . ?
C7 C8 C9 C10 -0.7(3) . . . . ?
C7 C8 C9 C13 -176.76(17) . . . . ?
C8 C7 C12 C11 3.3(3) . . . . ?
C8 C9 C10 C11 2.4(3) . . . . ?
C8 C9 C13 C14 -48.8(2) . . . . ?
C8 C9 C13 C15 70.8(2) . . . . ?
C8 C9 C13 C16 -169.45(18) . . . . ?
C9 C10 C11 C12 -1.2(3) . . . . ?
C9 C10 C11 C17 179.70(17) . . . . ?
C10 C9 C13 C14 135.31(19) . . . . ?
C10 C9 C13 C15 -105.1(2) . . . . ?
C10 C9 C13 C16 14.7(3) . . . . ?
C10 C11 C12 C7 -1.6(3) . . . . ?
C10 C11 C17 C18 1.2(3) . . . . ?
C10 C11 C17 C19 -118.8(2) . . . . ?
C10 C11 C17 C20 121.6(2) . . . . ?
C12 C7 C8 C9 -2.0(3) . . . . ?
C12 C11 C17 C18 -177.87(18) . . . . ?
C12 C11 C17 C19 62.1(2) . . . . ?
C12 C11 C17 C20 -57.4(2) . . . . ?
C13 C9 C10 C11 178.34(17) . . . . ?
C17 C11 C12 C7 177.45(17) . . . . ?
C21 C22 C23 C24 2.1(3) . . . . ?
C21 C22 C23 C27 -174.91(17) . . . . ?
C22 C21 C26 C25 1.5(3) . . . . ?
C22 C23 C24 C25 0.3(3) . . . . ?
C22 C23 C27 C28 66.4(2) . . . . ?
C22 C23 C27 C29 -52.4(2) . . . . ?
C22 C23 C27 C30 -173.53(18) . . . . ?
C23 C24 C25 C26 -1.8(3) . . . . ?
C23 C24 C25 C31 -178.92(18) . . . . ?
C24 C23 C27 C28 -110.5(2) . . . . ?
C24 C23 C27 C29 130.7(2) . . . . ?
C24 C23 C27 C30 9.6(3) . . . . ?
C24 C25 C26 C21 0.8(3) . . . . ?
C24 C25 C31 C32 -124.5(2) . . . . ?
C24 C25 C31 C33 -3.7(3) . . . . ?
C24 C25 C31 C34 116.6(2) . . . . ?
C26 C21 C22 C23 -3.1(3) . . . . ?
C26 C25 C31 C32 58.4(2) . . . . ?
C26 C25 C31 C33 179.2(2) . . . . ?
C26 C25 C31 C34 -60.5(2) . . . . ?
C27 C23 C24 C25 177.26(18) . . . . ?
C31 C25 C26 C21 178.04(18) . . . . ?
C35 P1 C1 C2 -33.60(17) . . . . ?
C35 P1 C1 C6 140.37(15) . . . . ?
C36 P1 C1 C2 -138.29(15) . . . . ?
C36 P1 C1 C6 35.68(18) . . . . ?
C37 N1 C41 C40 0.5(3) . . . . ?
C37 C38 C39 C40 0.7(4) . . . . ?
C38 C39 C40 C41 -0.2(4) . . . . ?
C39 C40 C41 N1 -0.4(4) . . . . ?
C41 N1 C37 C38 0.1(3) . . . . ?
