#------------------------------------------------------------------------------
#$Date: 2022-09-27 00:50:50 +0200 (Tue 27 de Sep de 2022) $
#$Revision: 278199 $
#$URL: svn://www.crystallography.net/cod/cif/7/71/13/7711337.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_7711337
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         'C37 H44 Cl2 N P Pd, C H2 Cl2'
_chemical_formula_sum            'C38 H46 Cl4 N P Pd'
_chemical_formula_weight         795.93
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2022-03-13
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-03-15 deposited with the CCDC.	2022-09-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.2644(6)
_cell_length_b                   18.3812(6)
_cell_length_c                   25.6270(9)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.98
_cell_measurement_theta_min      2.28
_cell_volume                     7190.4(4)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0569
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            64427
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        19.665
_diffrn_reflns_theta_max         22.000
_diffrn_reflns_theta_min         1.505
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_T_max  0.7447
_exptl_absorpt_correction_T_min  0.6243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1275 before and 0.0438 after correction.
The Ratio of minimum to maximum transmission is 0.8383.
The λ/2 correction factor is 0.0000.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_description       prism
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.712
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         8977
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0360
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0243P)²+9.8579P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7208
_reflns_number_total             8977
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01354a2.cif
_cod_data_source_block           cla0221a
_cod_database_code               7711337
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C38A-Cl3A = C38A-Cl4A
 1.7 with sigma of 0.01
 C38B-Cl3B = C38B-Cl4B
 1.7 with sigma of 0.01
3. Others
 Sof(C38B)=Sof(H38C)=Sof(H38D)=Sof(Cl3B)=Sof(Cl4B)=1-FVAR(1)
 Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(Cl3A)=Sof(Cl4A)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C23(H23), C28(H28)
4.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B), C29(H29A,
 H29B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C38A(H38A,H38B),
 C38B(H38C,H38D)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C17(H17), C18(H18),
 C19(H19), C33(H33), C34(H34), C36(H36), C35(H35), C37(H37)
4.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.21398(2) 0.22501(2) 0.63095(2) 0.00937(5) Uani 1 1 d . . . . .
Cl2 Cl 0.13246(3) 0.24616(3) 0.55685(2) 0.01117(11) Uani 1 1 d . . . . .
Cl1 Cl 0.29287(4) 0.21106(3) 0.70722(2) 0.01736(12) Uani 1 1 d . . . . .
P1 P 0.33281(4) 0.18421(3) 0.58715(2) 0.00859(11) Uani 1 1 d . . . . .
N1 N 0.11082(12) 0.27052(10) 0.67569(7) 0.0123(4) Uani 1 1 d . . . . .
C1 C 0.36042(15) 0.08646(11) 0.59899(8) 0.0099(4) Uani 1 1 d . . . . .
C2 C 0.44428(15) 0.05837(12) 0.61202(8) 0.0111(4) Uani 1 1 d . . . . .
C3 C 0.45892(16) -0.01671(12) 0.61004(9) 0.0149(5) Uani 1 1 d . . . . .
H3 H 0.514100 -0.034477 0.618647 0.018 Uiso 1 1 calc R U . . .
C4 C 0.39439(16) -0.06529(12) 0.59577(9) 0.0170(5) Uani 1 1 d . . . . .
H4 H 0.406422 -0.114714 0.592753 0.020 Uiso 1 1 calc R U . . .
C5 C 0.31163(16) -0.03865(13) 0.58610(9) 0.0153(5) Uani 1 1 d . . . . .
H5 H 0.267010 -0.071111 0.577832 0.018 Uiso 1 1 calc R U . . .
C6 C 0.29274(15) 0.03534(12) 0.58833(8) 0.0113(4) Uani 1 1 d . . . . .
C7 C 0.52217(15) 0.10000(11) 0.63162(9) 0.0111(4) Uani 1 1 d . . . . .
C8 C 0.52755(16) 0.11663(12) 0.68534(9) 0.0149(5) Uani 1 1 d . . . . .
C9 C 0.60034(17) 0.15388(13) 0.70386(10) 0.0201(5) Uani 1 1 d . . . . .
H9 H 0.602779 0.167154 0.738850 0.024 Uiso 1 1 calc R U . . .
C10 C 0.66911(17) 0.17155(15) 0.67131(11) 0.0252(6) Uani 1 1 d . . . . .
H10 H 0.716412 0.198201 0.683865 0.030 Uiso 1 1 calc R U . . .
C11 C 0.66691(17) 0.14919(14) 0.61978(10) 0.0219(6) Uani 1 1 d . . . . .
H11 H 0.714647 0.158774 0.598299 0.026 Uiso 1 1 calc R U . . .
C12 C 0.59469(15) 0.11261(13) 0.59941(9) 0.0147(5) Uani 1 1 d . . . . .
C13 C 0.45958(17) 0.08930(14) 0.72319(9) 0.0195(5) Uani 1 1 d . . . . .
H13A H 0.470507 0.038996 0.730864 0.029 Uiso 1 1 calc R U . . .
H13B H 0.402400 0.094314 0.708016 0.029 Uiso 1 1 calc R U . . .
H13C H 0.462524 0.117192 0.754817 0.029 Uiso 1 1 calc R U . . .
C14 C 0.59883(16) 0.08612(14) 0.54361(9) 0.0190(5) Uani 1 1 d . . . . .
H14A H 0.640353 0.047052 0.541043 0.029 Uiso 1 1 calc R U . . .
H14B H 0.616711 0.125349 0.521295 0.029 Uiso 1 1 calc R U . . .
H14C H 0.542059 0.069123 0.533063 0.029 Uiso 1 1 calc R U . . .
C15 C 0.19621(15) 0.05267(12) 0.58381(9) 0.0131(5) Uani 1 1 d . . . . .
C16 C 0.15225(16) 0.05223(12) 0.53576(9) 0.0154(5) Uani 1 1 d . . . . .
C17 C 0.06214(16) 0.06555(12) 0.53484(10) 0.0183(5) Uani 1 1 d . . . . .
H17 H 0.033001 0.067693 0.503002 0.022 Uiso 1 1 calc R U . . .
C18 C 0.01600(16) 0.07554(13) 0.58028(11) 0.0213(5) Uani 1 1 d . . . . .
H18 H -0.043457 0.086451 0.579043 0.026 Uiso 1 1 calc R U . . .
C19 C 0.05792(16) 0.06937(13) 0.62774(10) 0.0200(5) Uani 1 1 d . . . . .
H19 H 0.025586 0.073517 0.658355 0.024 Uiso 1 1 calc R U . . .
C20 C 0.14776(16) 0.05704(12) 0.63064(10) 0.0167(5) Uani 1 1 d . . . . .
C21 C 0.19719(17) 0.03227(14) 0.48550(10) 0.0212(5) Uani 1 1 d . . . . .
H21A H 0.258958 0.041001 0.488724 0.032 Uiso 1 1 calc R U . . .
H21B H 0.173993 0.061350 0.457614 0.032 Uiso 1 1 calc R U . . .
H21C H 0.187286 -0.018256 0.478089 0.032 Uiso 1 1 calc R U . . .
C22 C 0.18951(17) 0.04140(14) 0.68261(10) 0.0217(5) Uani 1 1 d . . . . .
H22A H 0.147238 0.048546 0.709869 0.033 Uiso 1 1 calc R U . . .
H22B H 0.238147 0.073691 0.687853 0.033 Uiso 1 1 calc R U . . .
H22C H 0.209792 -0.008032 0.683279 0.033 Uiso 1 1 calc R U . . .
C23 C 0.42199(14) 0.24726(12) 0.60514(9) 0.0115(4) Uani 1 1 d . . . . .
H23 H 0.448487 0.228462 0.637262 0.014 Uiso 1 1 calc R U . . .
C24 C 0.38731(16) 0.32504(12) 0.61753(10) 0.0166(5) Uani 1 1 d . . . . .
H24A H 0.341722 0.338871 0.593103 0.020 Uiso 1 1 calc R U . . .
H24B H 0.363750 0.327210 0.652649 0.020 Uiso 1 1 calc R U . . .
C25 C 0.46754(18) 0.37562(13) 0.61210(11) 0.0230(6) Uani 1 1 d . . . . .
H25A H 0.456272 0.413489 0.586606 0.028 Uiso 1 1 calc R U . . .
H25B H 0.481414 0.398240 0.645281 0.028 Uiso 1 1 calc R U . . .
C26 C 0.54293(17) 0.32655(14) 0.59408(11) 0.0241(6) Uani 1 1 d . . . . .
H26A H 0.581242 0.352205 0.570128 0.029 Uiso 1 1 calc R U . . .
H26B H 0.577122 0.309666 0.623594 0.029 Uiso 1 1 calc R U . . .
C27 C 0.49746(15) 0.26327(13) 0.56693(10) 0.0171(5) Uani 1 1 d . . . . .
H27A H 0.536219 0.221750 0.563311 0.021 Uiso 1 1 calc R U . . .
H27B H 0.475637 0.277198 0.532813 0.021 Uiso 1 1 calc R U . . .
C28 C 0.32168(15) 0.18459(12) 0.51577(8) 0.0117(4) Uani 1 1 d . . . . .
H28 H 0.266912 0.158872 0.508156 0.014 Uiso 1 1 calc R U . . .
C29 C 0.31429(16) 0.26036(13) 0.48775(9) 0.0162(5) Uani 1 1 d . . . . .
H29A H 0.253934 0.270749 0.478543 0.019 Uiso 1 1 calc R U . . .
H29B H 0.335892 0.298961 0.510122 0.019 Uiso 1 1 calc R U . . .
C30 C 0.37147(17) 0.25331(14) 0.43834(9) 0.0214(5) Uani 1 1 d . . . . .
H30A H 0.342924 0.275778 0.408610 0.026 Uiso 1 1 calc R U . . .
H30B H 0.428057 0.276204 0.443532 0.026 Uiso 1 1 calc R U . . .
C31 C 0.38179(17) 0.17159(14) 0.42993(9) 0.0205(5) Uani 1 1 d . . . . .
H31A H 0.432503 0.160803 0.408474 0.025 Uiso 1 1 calc R U . . .
H31B H 0.329995 0.150801 0.413850 0.025 Uiso 1 1 calc R U . . .
C32 C 0.39395(16) 0.14374(13) 0.48557(9) 0.0152(5) Uani 1 1 d . . . . .
H32A H 0.451663 0.155757 0.498872 0.018 Uiso 1 1 calc R U . . .
H32B H 0.385549 0.091498 0.487452 0.018 Uiso 1 1 calc R U . . .
C33 C 0.12842(17) 0.31975(14) 0.71275(9) 0.0198(5) Uani 1 1 d . . . . .
H33 H 0.185683 0.336203 0.716512 0.024 Uiso 1 1 calc R U . . .
C34 C 0.06461(18) 0.34697(15) 0.74558(10) 0.0248(6) Uani 1 1 d . . . . .
H34 H 0.078645 0.381682 0.770627 0.030 Uiso 1 1 calc R U . . .
C36 C -0.03872(16) 0.27221(15) 0.70185(9) 0.0210(5) Uani 1 1 d . . . . .
H36 H -0.095478 0.254918 0.697369 0.025 Uiso 1 1 calc R U . . .
C35 C -0.02004(17) 0.32207(15) 0.74075(10) 0.0248(6) Uani 1 1 d . . . . .
H35 H -0.063749 0.338401 0.763153 0.030 Uiso 1 1 calc R U . . .
C37 C 0.02797(15) 0.24855(13) 0.66985(9) 0.0147(5) Uani 1 1 d . . . . .
H37 H 0.014815 0.216046 0.643169 0.018 Uiso 1 1 calc R U . . .
C38A C 0.7392(3) 0.9934(3) 0.6820(3) 0.092(2) Uani 0.886(6) 1 d D . P A 1
H38A H 0.697239 1.009879 0.656195 0.110 Uiso 0.886(6) 1 calc R U P A 1
H38B H 0.732637 1.023924 0.712657 0.110 Uiso 0.886(6) 1 calc R U P A 1
Cl3A Cl 0.71461(13) 0.90446(11) 0.69889(4) 0.0489(5) Uani 0.886(6) 1 d D . P A 1
Cl4A Cl 0.84335(7) 1.00488(9) 0.65740(7) 0.0369(4) Uani 0.886(6) 1 d D . P A 1
C38B C 0.7340(12) 0.9928(15) 0.6571(9) 0.031(8) Uiso 0.114(6) 1 d D . P A 2
H38C H 0.695980 1.034811 0.653997 0.038 Uiso 0.114(6) 1 calc R U P A 2
H38D H 0.739410 0.971566 0.622541 0.038 Uiso 0.114(6) 1 calc R U P A 2
Cl3B Cl 0.6850(7) 0.9324(6) 0.6955(4) 0.033(2) Uiso 0.114(6) 1 d D . P A 2
Cl4B Cl 0.8331(6) 1.0218(5) 0.6755(5) 0.030(2) Uiso 0.114(6) 1 d D . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0013 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
Cl2 Pd1 Cl1 176.30(2) . . ?
P1 Pd1 Cl2 94.60(2) . . ?
P1 Pd1 Cl1 87.99(2) . . ?
N1 Pd1 Cl2 88.74(5) . . ?
N1 Pd1 Cl1 88.47(5) . . ?
N1 Pd1 P1 174.42(5) . . ?
C1 P1 Pd1 114.76(7) . . ?
C23 P1 Pd1 105.04(7) . . ?
C23 P1 C1 113.35(10) . . ?
C28 P1 Pd1 114.76(8) . . ?
C28 P1 C1 100.72(10) . . ?
C28 P1 C23 108.33(10) . . ?
C33 N1 Pd1 120.09(16) . . ?
C37 N1 Pd1 121.55(15) . . ?
C37 N1 C33 118.3(2) . . ?
C2 C1 P1 126.20(17) . . ?
C2 C1 C6 117.35(19) . . ?
C6 C1 P1 116.08(16) . . ?
C1 C2 C7 127.41(19) . . ?
C3 C2 C1 119.6(2) . . ?
C3 C2 C7 112.9(2) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.3(2) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 H4 120.9 . . ?
C5 C4 C3 118.2(2) . . ?
C5 C4 H4 120.9 . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(2) . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C15 125.7(2) . . ?
C5 C6 C1 120.2(2) . . ?
C5 C6 C15 113.9(2) . . ?
C8 C7 C2 118.9(2) . . ?
C12 C7 C2 120.9(2) . . ?
C12 C7 C8 119.5(2) . . ?
C7 C8 C13 121.0(2) . . ?
C9 C8 C7 119.1(2) . . ?
C9 C8 C13 119.7(2) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(2) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.3(2) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.3 . . ?
C10 C11 C12 121.4(2) . . ?
C12 C11 H11 119.3 . . ?
C7 C12 C14 122.5(2) . . ?
C11 C12 C7 119.0(2) . . ?
C11 C12 C14 118.5(2) . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C6 122.2(2) . . ?
C16 C15 C20 119.7(2) . . ?
C20 C15 C6 117.2(2) . . ?
C15 C16 C21 122.3(2) . . ?
C17 C16 C15 119.0(2) . . ?
C17 C16 C21 118.5(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(2) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.4 . . ?
C18 C19 C20 121.2(2) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C22 121.3(2) . . ?
C19 C20 C15 118.7(2) . . ?
C19 C20 C22 119.7(2) . . ?
C16 C21 H21A 109.5 . . ?
C16 C21 H21B 109.5 . . ?
C16 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P1 C23 H23 107.0 . . ?
C24 C23 P1 112.12(15) . . ?
C24 C23 H23 107.0 . . ?
C27 C23 P1 120.83(16) . . ?
C27 C23 H23 107.0 . . ?
C27 C23 C24 102.03(18) . . ?
C23 C24 H24A 110.7 . . ?
C23 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
C25 C24 C23 105.36(19) . . ?
C25 C24 H24A 110.7 . . ?
C25 C24 H24B 110.7 . . ?
C24 C25 H25A 110.6 . . ?
C24 C25 H25B 110.6 . . ?
H25A C25 H25B 108.8 . . ?
C26 C25 C24 105.56(19) . . ?
C26 C25 H25A 110.6 . . ?
C26 C25 H25B 110.6 . . ?
C25 C26 H26A 110.9 . . ?
C25 C26 H26B 110.9 . . ?
H26A C26 H26B 108.9 . . ?
C27 C26 C25 104.2(2) . . ?
C27 C26 H26A 110.9 . . ?
C27 C26 H26B 110.9 . . ?
C23 C27 H27A 111.5 . . ?
C23 C27 H27B 111.5 . . ?
C26 C27 C23 101.32(19) . . ?
C26 C27 H27A 111.5 . . ?
C26 C27 H27B 111.5 . . ?
H27A C27 H27B 109.3 . . ?
P1 C28 H28 106.0 . . ?
C29 C28 P1 117.72(16) . . ?
C29 C28 H28 106.0 . . ?
C32 C28 P1 115.56(16) . . ?
C32 C28 H28 106.0 . . ?
C32 C28 C29 104.69(17) . . ?
C28 C29 H29A 110.7 . . ?
C28 C29 H29B 110.7 . . ?
H29A C29 H29B 108.8 . . ?
C30 C29 C28 105.07(18) . . ?
C30 C29 H29A 110.7 . . ?
C30 C29 H29B 110.7 . . ?
C29 C30 H30A 110.8 . . ?
C29 C30 H30B 110.8 . . ?
H30A C30 H30B 108.8 . . ?
C31 C30 C29 104.89(19) . . ?
C31 C30 H30A 110.8 . . ?
C31 C30 H30B 110.8 . . ?
C30 C31 H31A 111.3 . . ?
C30 C31 H31B 111.3 . . ?
C30 C31 C32 102.17(19) . . ?
H31A C31 H31B 109.2 . . ?
C32 C31 H31A 111.3 . . ?
C32 C31 H31B 111.3 . . ?
C28 C32 H32A 111.2 . . ?
C28 C32 H32B 111.2 . . ?
C31 C32 C28 102.61(18) . . ?
C31 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
H32A C32 H32B 109.2 . . ?
N1 C33 H33 118.8 . . ?
N1 C33 C34 122.4(2) . . ?
C34 C33 H33 118.8 . . ?
C33 C34 H34 120.4 . . ?
C35 C34 C33 119.1(2) . . ?
C35 C34 H34 120.4 . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C37 C36 C35 119.1(2) . . ?
C34 C35 C36 118.6(2) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
N1 C37 C36 122.5(2) . . ?
N1 C37 H37 118.7 . . ?
C36 C37 H37 118.7 . . ?
H38A C38A H38B 107.6 . . ?
Cl3A C38A H38A 108.7 . . ?
Cl3A C38A H38B 108.7 . . ?
Cl4A C38A H38A 108.7 . . ?
Cl4A C38A H38B 108.7 . . ?
Cl4A C38A Cl3A 114.0(3) . . ?
H38C C38B H38D 107.3 . . ?
Cl3B C38B H38C 108.1 . . ?
Cl3B C38B H38D 108.1 . . ?
Cl3B C38B Cl4B 116.9(10) . . ?
Cl4B C38B H38C 108.1 . . ?
Cl4B C38B H38D 108.1 . . ?
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 Cl2 2.3034(5) . ?
Pd1 Cl1 2.3101(6) . ?
Pd1 P1 2.2610(6) . ?
Pd1 N1 2.1199(18) . ?
P1 C1 1.870(2) . ?
P1 C23 1.846(2) . ?
P1 C28 1.837(2) . ?
N1 C33 1.339(3) . ?
N1 C37 1.336(3) . ?
C1 C2 1.420(3) . ?
C1 C6 1.423(3) . ?
C2 C3 1.399(3) . ?
C2 C7 1.500(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.391(3) . ?
C6 C15 1.512(3) . ?
C7 C8 1.413(3) . ?
C7 C12 1.400(3) . ?
C8 C9 1.389(3) . ?
C8 C13 1.507(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.380(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.383(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.393(3) . ?
C12 C14 1.512(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C16 1.402(3) . ?
C15 C20 1.412(3) . ?
C16 C17 1.397(3) . ?
C16 C21 1.505(3) . ?
C17 H17 0.9300 . ?
C17 C18 1.373(4) . ?
C18 H18 0.9300 . ?
C18 C19 1.379(4) . ?
C19 H19 0.9300 . ?
C19 C20 1.392(4) . ?
C20 C22 1.504(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23 0.9800 . ?
C23 C24 1.557(3) . ?
C23 C27 1.540(3) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.544(3) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.533(4) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.523(3) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28 0.9800 . ?
C28 C29 1.571(3) . ?
C28 C32 1.543(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.543(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.526(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.526(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 H33 0.9300 . ?
C33 C34 1.381(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.376(4) . ?
C36 H36 0.9300 . ?
C36 C35 1.384(4) . ?
C36 C37 1.378(3) . ?
C35 H35 0.9300 . ?
C37 H37 0.9300 . ?
C38A H38A 0.9700 . ?
C38A H38B 0.9700 . ?
C38A Cl3A 1.732(5) . ?
C38A Cl4A 1.723(4) . ?
C38B H38C 0.9700 . ?
C38B H38D 0.9700 . ?
C38B Cl3B 1.661(10) . ?
C38B Cl4B 1.672(10) . ?
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 -130.89(17) . . . . ?
Pd1 P1 C1 C6 56.32(17) . . . . ?
Pd1 P1 C23 C24 -29.84(17) . . . . ?
Pd1 P1 C23 C27 -150.15(16) . . . . ?
Pd1 P1 C28 C29 66.58(18) . . . . ?
Pd1 P1 C28 C32 -168.75(14) . . . . ?
Pd1 N1 C33 C34 -175.0(2) . . . . ?
Pd1 N1 C37 C36 173.61(18) . . . . ?
P1 C1 C2 C3 -167.90(17) . . . . ?
P1 C1 C2 C7 16.1(3) . . . . ?
P1 C1 C6 C5 167.51(17) . . . . ?
P1 C1 C6 C15 -18.8(3) . . . . ?
P1 C23 C24 C25 -160.22(16) . . . . ?
P1 C23 C27 C26 169.94(16) . . . . ?
P1 C28 C29 C30 138.82(18) . . . . ?
P1 C28 C32 C31 -164.53(17) . . . . ?
N1 C33 C34 C35 1.0(4) . . . . ?
C1 P1 C23 C24 -155.88(15) . . . . ?
C1 P1 C23 C27 83.81(19) . . . . ?
C1 P1 C28 C29 -169.59(17) . . . . ?
C1 P1 C28 C32 -44.92(19) . . . . ?
C1 C2 C3 C4 0.0(3) . . . . ?
C1 C2 C7 C8 82.5(3) . . . . ?
C1 C2 C7 C12 -107.2(3) . . . . ?
C1 C6 C15 C16 107.7(3) . . . . ?
C1 C6 C15 C20 -83.1(3) . . . . ?
C2 C1 C6 C5 -5.9(3) . . . . ?
C2 C1 C6 C15 167.8(2) . . . . ?
C2 C3 C4 C5 -3.8(4) . . . . ?
C2 C7 C8 C9 178.7(2) . . . . ?
C2 C7 C8 C13 3.8(3) . . . . ?
C2 C7 C12 C11 -177.7(2) . . . . ?
C2 C7 C12 C14 0.5(3) . . . . ?
C3 C2 C7 C8 -93.7(2) . . . . ?
C3 C2 C7 C12 76.5(3) . . . . ?
C3 C4 C5 C6 2.6(3) . . . . ?
C4 C5 C6 C1 2.3(3) . . . . ?
C4 C5 C6 C15 -172.1(2) . . . . ?
C5 C6 C15 C16 -78.2(3) . . . . ?
C5 C6 C15 C20 91.0(2) . . . . ?
C6 C1 C2 C3 4.8(3) . . . . ?
C6 C1 C2 C7 -171.2(2) . . . . ?
C6 C15 C16 C17 177.1(2) . . . . ?
C6 C15 C16 C21 1.9(3) . . . . ?
C6 C15 C20 C19 -176.9(2) . . . . ?
C6 C15 C20 C22 -3.0(3) . . . . ?
C7 C2 C3 C4 176.5(2) . . . . ?
C7 C8 C9 C10 -3.3(4) . . . . ?
C8 C7 C12 C11 -7.5(3) . . . . ?
C8 C7 C12 C14 170.7(2) . . . . ?
C8 C9 C10 C11 -2.6(4) . . . . ?
C9 C10 C11 C12 3.5(4) . . . . ?
C10 C11 C12 C7 1.6(4) . . . . ?
C10 C11 C12 C14 -176.7(2) . . . . ?
C12 C7 C8 C9 8.4(3) . . . . ?
C12 C7 C8 C13 -166.6(2) . . . . ?
C13 C8 C9 C10 171.7(2) . . . . ?
C15 C16 C17 C18 -3.1(3) . . . . ?
C16 C15 C20 C19 -7.4(3) . . . . ?
C16 C15 C20 C22 166.5(2) . . . . ?
C16 C17 C18 C19 -2.8(4) . . . . ?
C17 C18 C19 C20 3.6(4) . . . . ?
C18 C19 C20 C15 1.5(4) . . . . ?
C18 C19 C20 C22 -172.5(2) . . . . ?
C20 C15 C16 C17 8.2(3) . . . . ?
C20 C15 C16 C21 -167.0(2) . . . . ?
C21 C16 C17 C18 172.3(2) . . . . ?
C23 P1 C1 C2 -10.2(2) . . . . ?
C23 P1 C1 C6 177.01(15) . . . . ?
C23 P1 C28 C29 -50.4(2) . . . . ?
C23 P1 C28 C32 74.27(18) . . . . ?
C23 C24 C25 C26 3.1(3) . . . . ?
C24 C23 C27 C26 44.8(2) . . . . ?
C24 C25 C26 C27 25.1(3) . . . . ?
C25 C26 C27 C23 -43.6(2) . . . . ?
C27 C23 C24 C25 -29.5(2) . . . . ?
C28 P1 C1 C2 105.3(2) . . . . ?
C28 P1 C1 C6 -67.50(18) . . . . ?
C28 P1 C23 C24 93.24(17) . . . . ?
C28 P1 C23 C27 -27.1(2) . . . . ?
C28 C29 C30 C31 19.0(3) . . . . ?
C29 C28 C32 C31 -33.4(2) . . . . ?
C29 C30 C31 C32 -40.0(2) . . . . ?
C30 C31 C32 C28 45.4(2) . . . . ?
C32 C28 C29 C30 8.9(2) . . . . ?
C33 N1 C37 C36 -2.9(3) . . . . ?
C33 C34 C35 C36 -2.1(4) . . . . ?
C35 C36 C37 N1 1.7(4) . . . . ?
C37 N1 C33 C34 1.5(4) . . . . ?
C37 C36 C35 C34 0.9(4) . . . . ?
