#------------------------------------------------------------------------------
#$Date: 2021-10-06 19:01:38 +0300 (Wed, 06 Oct 2021) $
#$Revision: 269745 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/08/7060888.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_7060888
loop_
_publ_author_name
'Anandaraj, Pennamuthiriyan'
'Ramesh, Rengan'
'Kumaradhas, Poomani'
_publ_section_title
;
 Palladium(ii) N,N,O-pincer type complex-mediated dehydrogenative coupling
 of alcohols to quinazolines
;
_journal_issue                   36
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16572
_journal_page_last               16580
_journal_paper_doi               10.1039/D1NJ03146E
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C38  H31  N3  O1  P1  Cl3  Pd1'
_chemical_formula_sum            'C38 H31 Cl3 N3 O P Pd'
_chemical_formula_weight         789.38
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     'dual - dual-space method e.g. SHELXD'
_atom_sites_solution_secondary   'dual - dual-space method e.g. SHELXD'
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2019-07-15T10:31:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2019-07-15 deposited with the CCDC.	2021-08-05 downloaded from the CCDC.
;
_cell_angle_alpha                112.1310(10)
_cell_angle_beta                 97.3090(10)
_cell_angle_gamma                99.9970(10)
_cell_formula_units_Z            2
_cell_length_a                   11.6578(4)
_cell_length_b                   12.3412(5)
_cell_length_c                   13.2461(5)
_cell_measurement_reflns_used    9898
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.88
_cell_measurement_wavelength     0.71073
_cell_volume                     1699.33(11)
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE ECO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0095
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8358
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.263
_diffrn_reflns_theta_min         2.876
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.865
_exptl_absorpt_correction_T_max  0.812
_exptl_absorpt_correction_T_min  0.756
_exptl_absorpt_correction_type   'Numerical Mu calculated'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.287
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.983
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     540
_refine_ls_number_reflns         8358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.983
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0295
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0389P)²+0.3969P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0779
_reflns_Friedel_coverage         0
_reflns_number_gt                7393
_reflns_number_total             8358
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj03146e2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7060887--7060888.cif.'
_cod_database_code               7060888
loop_
_symmetry_equiv_pos_as_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 0.57663(2) 0.23041(2) 0.56112(2) 0.03202(5) Uani 1 1 d . . . . .
P P 0.74234(4) 0.37150(4) 0.68108(4) 0.03354(10) Uani 1 1 d . . . . .
Cl1 Cl 0.01873(7) 0.12750(9) 0.91293(7) 0.0900(3) Uani 1 1 d . . . . .
Cl3 Cl 0.57469(7) 0.48924(8) 0.27993(8) 0.0846(2) Uani 1 1 d . . . . .
Cl2 Cl 0.44214(10) 0.26537(9) 0.09790(8) 0.0975(3) Uani 1 1 d . . . . .
O1 O 0.47877(12) 0.22994(12) 0.67752(11) 0.0400(3) Uani 1 1 d . . . . .
N2 N 0.42750(13) 0.10703(14) 0.46950(13) 0.0338(3) Uani 1 1 d . . . . .
N1 N 0.61982(14) 0.18691(15) 0.40793(14) 0.0382(3) Uani 1 1 d . . . . .
N3 N 0.33879(14) 0.08367(14) 0.52386(13) 0.0364(3) Uani 1 1 d . . . . .
C13 C 0.37542(16) 0.15275(16) 0.63022(16) 0.0353(4) Uani 1 1 d . . . . .
C32 C 0.75260(17) 0.39241(16) 0.82590(16) 0.0380(4) Uani 1 1 d . . . . .
C11 C 0.42299(16) 0.05226(16) 0.36401(15) 0.0340(4) Uani 1 1 d . . . . .
C23 C 0.75011(17) 0.52115(17) 0.68281(17) 0.0379(4) Uani 1 1 d . . . . .
C12 C 0.52693(17) 0.09459(17) 0.33083(16) 0.0369(4) Uani 1 1 d . . . . .
C10 C 0.3266(2) -0.04776(19) 0.27673(17) 0.0407(4) Uani 1 1 d . . . . .
C27 C 0.88221(17) 0.33711(17) 0.65109(16) 0.0371(4) Uani 1 1 d . . . . .
C14 C 0.29120(17) 0.14487(18) 0.70368(16) 0.0368(4) Uani 1 1 d . . . . .
C15 C 0.19643(18) 0.04496(19) 0.66881(18) 0.0414(4) Uani 1 1 d . . . . .
C33 C 0.6588(2) 0.4219(2) 0.87679(19) 0.0480(5) Uani 1 1 d . . . . .
C7 C 0.54746(18) 0.04755(19) 0.22531(17) 0.0402(4) Uani 1 1 d . . . . .
C4 C 0.70453(18) 0.19969(18) 0.34660(17) 0.0385(4) Uani 1 1 d . . . . .
C37 C 0.8499(2) 0.3761(2) 0.8859(2) 0.0537(5) Uani 1 1 d . . . . .
C28 C 0.8882(2) 0.21755(19) 0.60549(18) 0.0422(4) Uani 1 1 d . . . . .
C8 C 0.4568(2) -0.0547(2) 0.13378(18) 0.0506(5) Uani 1 1 d . . . . .
C16 C 0.1133(2) 0.0390(2) 0.7327(2) 0.0472(5) Uani 1 1 d . . . . .
C5 C 0.8167(2) 0.2800(2) 0.3794(2) 0.0479(5) Uani 1 1 d . . . . .
C9 C 0.3326(2) -0.0527(2) 0.16011(18) 0.0491(5) Uani 1 1 d . . . . .
C26 C 0.9834(2) 0.4264(2) 0.6706(2) 0.0535(6) Uani 1 1 d . . . . .
C3 C 0.66313(19) 0.1147(2) 0.23321(18) 0.0422(4) Uani 1 1 d . . . . .
C29 C 0.9933(2) 0.1890(2) 0.5794(2) 0.0523(5) Uani 1 1 d . . . . .
C34 C 0.6630(3) 0.4351(3) 0.9860(2) 0.0607(6) Uani 1 1 d . . . . .
C2 C 0.7345(2) 0.1114(3) 0.1548(2) 0.0552(6) Uani 1 1 d . . . . .
C24 C 0.8083(2) 0.62548(19) 0.7756(2) 0.0470(5) Uani 1 1 d . . . . .
C35 C 0.7598(3) 0.4182(3) 1.0439(2) 0.0685(7) Uani 1 1 d . . . . .
C22 C 0.6989(2) 0.5295(2) 0.5864(2) 0.0531(5) Uani 1 1 d . . . . .
C6 C 0.8847(2) 0.2724(3) 0.3005(2) 0.0591(6) Uani 1 1 d . . . . .
C36 C 0.8526(3) 0.3905(3) 0.9950(2) 0.0694(7) Uani 1 1 d . . . . .
C17 C 0.1253(2) 0.1347(2) 0.8327(2) 0.0521(5) Uani 1 1 d . . . . .
C30 C 1.0918(2) 0.2779(3) 0.5961(2) 0.0590(6) Uani 1 1 d . . . . .
C25 C 0.8162(2) 0.7374(2) 0.7710(3) 0.0585(6) Uani 1 1 d . . . . .
C20 C 0.7668(3) 0.7439(2) 0.6751(3) 0.0658(7) Uani 1 1 d . . . . .
C1 C 0.8446(2) 0.1906(3) 0.1896(2) 0.0627(7) Uani 1 1 d . . . . .
C31 C 1.0868(2) 0.3969(3) 0.6421(3) 0.0633(7) Uani 1 1 d . . . . .
C21 C 0.7081(3) 0.6419(3) 0.5836(3) 0.0695(8) Uani 1 1 d . . . . .
C18 C 0.2182(3) 0.2339(3) 0.8708(2) 0.0647(7) Uani 1 1 d . . . . .
C19 C 0.3026(2) 0.2389(2) 0.80640(19) 0.0549(6) Uani 1 1 d . . . . .
C38 C 0.5266(4) 0.3342(3) 0.2321(3) 0.1037(13) Uani 1 1 d . . . . .
H38A H 0.479857 0.315868 0.281658 0.124 Uiso 1 1 calc R U . . .
H38B H 0.595654 0.300627 0.234965 0.124 Uiso 1 1 calc R U . . .
H15 H 0.192(2) -0.017(2) 0.604(2) 0.044(6) Uiso 1 1 d . . . . .
H10A H 0.343(2) -0.116(2) 0.281(2) 0.049(6) Uiso 1 1 d . . . . .
H33 H 0.592(2) 0.432(2) 0.837(2) 0.052(7) Uiso 1 1 d . . . . .
H24 H 0.840(2) 0.620(2) 0.839(2) 0.050(7) Uiso 1 1 d . . . . .
H10 H 0.256(2) -0.035(2) 0.297(2) 0.048(6) Uiso 1 1 d . . . . .
H9A H 0.276(2) -0.124(3) 0.107(2) 0.067(8) Uiso 1 1 d . . . . .
H9B H 0.310(2) 0.020(2) 0.153(2) 0.056(7) Uiso 1 1 d . . . . .
H8B H 0.476(2) -0.132(2) 0.131(2) 0.068(8) Uiso 1 1 d . . . . .
H31 H 1.152(3) 0.461(3) 0.652(3) 0.084(10) Uiso 1 1 d . . . . .
H2 H 0.707(2) 0.053(2) 0.082(2) 0.046(6) Uiso 1 1 d . . . . .
H22 H 0.660(2) 0.462(3) 0.527(2) 0.067(8) Uiso 1 1 d . . . . .
H6 H 0.967(2) 0.330(2) 0.330(2) 0.063(8) Uiso 1 1 d . . . . .
H28 H 0.8237(19) 0.158(2) 0.5887(18) 0.037(5) Uiso 1 1 d . . . . .
H1 H 0.897(2) 0.182(2) 0.135(2) 0.061(7) Uiso 1 1 d . . . . .
H8A H 0.457(2) -0.047(2) 0.062(2) 0.051(6) Uiso 1 1 d . . . . .
H26 H 0.978(3) 0.510(3) 0.700(2) 0.077(9) Uiso 1 1 d . . . . .
H5 H 0.842(2) 0.337(2) 0.449(2) 0.054(7) Uiso 1 1 d . . . . .
H19 H 0.371(2) 0.306(3) 0.834(2) 0.066(8) Uiso 1 1 d . . . . .
H16 H 0.051(3) -0.028(3) 0.704(3) 0.084(10) Uiso 1 1 d . . . . .
H37 H 0.907(2) 0.353(2) 0.853(2) 0.050(7) Uiso 1 1 d . . . . .
H20 H 0.773(3) 0.821(3) 0.677(3) 0.084(9) Uiso 1 1 d . . . . .
H25 H 0.859(2) 0.802(3) 0.826(2) 0.062(8) Uiso 1 1 d . . . . .
H30 H 1.158(3) 0.256(2) 0.576(2) 0.067(8) Uiso 1 1 d . . . . .
H34 H 0.600(3) 0.455(3) 1.013(3) 0.075(9) Uiso 1 1 d . . . . .
H21 H 0.676(3) 0.644(3) 0.521(3) 0.086(10) Uiso 1 1 d . . . . .
H29 H 0.999(2) 0.109(2) 0.549(2) 0.057(7) Uiso 1 1 d . . . . .
H18 H 0.225(3) 0.295(3) 0.936(3) 0.085(10) Uiso 1 1 d . . . . .
H35 H 0.765(3) 0.430(3) 1.117(3) 0.101(11) Uiso 1 1 d . . . . .
H36 H 0.921(3) 0.379(3) 1.029(3) 0.098(11) Uiso 1 1 d . . . . .
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 0 '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 0.006 '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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 1.00 -1.00 0.1280
-1.00 4.00 4.00 0.1180
0.00 4.00 -3.00 0.1330
1.00 -3.00 -4.00 0.1110
0.00 -4.00 5.00 0.2000
0.00 3.00 -4.00 0.1250
-1.00 2.00 2.00 0.1150
1.00 3.00 -5.00 0.1190
-1.00 -3.00 5.00 0.1820
1.00 0.00 -2.00 0.1170
-1.00 0.00 2.00 0.1360
0.00 2.00 -1.00 0.1410
4.00 -1.00 -2.00 0.1280
-4.00 1.00 2.00 0.1220
-2.00 3.00 0.00 0.0970
-3.00 2.00 -4.00 0.1070
0.00 -4.00 1.00 0.1290
3.00 -1.00 4.00 0.1550
1.00 1.00 1.00 0.1140
-1.00 3.00 -2.00 0.1160
-3.00 -2.00 3.00 0.1880
4.00 -1.00 1.00 0.1020
-7.00 5.00 1.00 0.0800
5.00 3.00 -3.00 0.1040
-4.00 1.00 -2.00 0.1000
-5.00 0.00 -2.00 0.1180
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
N2 Pd1 O1 77.67(6) . . ?
N2 Pd1 N1 81.61(6) . . ?
O1 Pd1 N1 159.26(6) . . ?
N2 Pd1 P 174.60(4) . . ?
O1 Pd1 P 97.07(4) . . ?
N1 Pd1 P 103.67(5) . . ?
C27 P C32 103.82(9) . . ?
C27 P C23 105.48(9) . . ?
C32 P C23 105.18(9) . . ?
C27 P Pd1 114.37(7) . . ?
C32 P Pd1 113.99(6) . . ?
C23 P Pd1 113.02(7) . . ?
C13 O1 Pd1 110.28(11) . . ?
C11 N2 N3 125.12(15) . . ?
C11 N2 Pd1 117.07(12) . . ?
N3 N2 Pd1 117.77(11) . . ?
C4 N1 C12 104.07(16) . . ?
C4 N1 Pd1 148.19(14) . . ?
C12 N1 Pd1 107.31(11) . . ?
C13 N3 N2 108.35(15) . . ?
O1 C13 N3 125.92(17) . . ?
O1 C13 C14 116.97(16) . . ?
N3 C13 C14 117.09(16) . . ?
C37 C32 C33 118.9(2) . . ?
C37 C32 P 122.01(17) . . ?
C33 C32 P 119.01(16) . . ?
N2 C11 C12 113.06(17) . . ?
N2 C11 C10 128.93(17) . . ?
C12 C11 C10 117.99(17) . . ?
C24 C23 C22 119.45(19) . . ?
C24 C23 P 122.20(16) . . ?
C22 C23 P 118.32(16) . . ?
C7 C12 N1 114.36(17) . . ?
C7 C12 C11 124.78(18) . . ?
N1 C12 C11 120.81(17) . . ?
C11 C10 C9 111.23(17) . . ?
C11 C10 H10A 104.1(15) . . ?
C9 C10 H10A 109.4(15) . . ?
C11 C10 H10 106.0(15) . . ?
C9 C10 H10 113.7(15) . . ?
H10A C10 H10 112(2) . . ?
C26 C27 C28 118.84(19) . . ?
C26 C27 P 122.23(16) . . ?
C28 C27 P 118.93(15) . . ?
C15 C14 C19 118.64(19) . . ?
C15 C14 C13 120.38(18) . . ?
C19 C14 C13 120.93(18) . . ?
C16 C15 C14 121.3(2) . . ?
C16 C15 H15 120.5(15) . . ?
C14 C15 H15 118.1(15) . . ?
C34 C33 C32 120.1(2) . . ?
C34 C33 H33 119.6(15) . . ?
C32 C33 H33 120.2(15) . . ?
C12 C7 C3 104.67(18) . . ?
C12 C7 C8 120.53(19) . . ?
C3 C7 C8 134.78(19) . . ?
N1 C4 C5 130.2(2) . . ?
N1 C4 C3 110.10(17) . . ?
C5 C4 C3 119.74(19) . . ?
C36 C37 C32 119.9(2) . . ?
C36 C37 H37 120.5(16) . . ?
C32 C37 H37 119.5(16) . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 H28 119.1(14) . . ?
C27 C28 H28 120.8(14) . . ?
C7 C8 C9 109.45(18) . . ?
C7 C8 H8B 108.0(16) . . ?
C9 C8 H8B 108.4(16) . . ?
C7 C8 H8A 110.3(14) . . ?
C9 C8 H8A 108.8(14) . . ?
H8B C8 H8A 112(2) . . ?
C15 C16 C17 118.7(2) . . ?
C15 C16 H16 117(2) . . ?
C17 C16 H16 124(2) . . ?
C6 C5 C4 118.2(2) . . ?
C6 C5 H5 121.1(17) . . ?
C4 C5 H5 120.6(16) . . ?
C8 C9 C10 113.10(19) . . ?
C8 C9 H9A 109.7(16) . . ?
C10 C9 H9A 107.5(17) . . ?
C8 C9 H9B 108.1(14) . . ?
C10 C9 H9B 109.6(15) . . ?
H9A C9 H9B 109(2) . . ?
C31 C26 C27 120.7(2) . . ?
C31 C26 H26 120.7(17) . . ?
C27 C26 H26 118.4(17) . . ?
C2 C3 C7 133.0(2) . . ?
C2 C3 C4 120.2(2) . . ?
C7 C3 C4 106.80(17) . . ?
C30 C29 C28 120.7(2) . . ?
C30 C29 H29 118.3(16) . . ?
C28 C29 H29 121.0(16) . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 125.3(19) . . ?
C33 C34 H34 115(2) . . ?
C1 C2 C3 118.7(2) . . ?
C1 C2 H2 122.5(15) . . ?
C3 C2 H2 118.7(15) . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 H24 119.4(16) . . ?
C25 C24 H24 120.6(16) . . ?
C36 C35 C34 120.2(3) . . ?
C36 C35 H35 119(2) . . ?
C34 C35 H35 121(2) . . ?
C21 C22 C23 119.6(2) . . ?
C21 C22 H22 120.9(18) . . ?
C23 C22 H22 119.5(18) . . ?
C5 C6 C1 122.4(2) . . ?
C5 C6 H6 114.5(16) . . ?
C1 C6 H6 123.1(15) . . ?
C35 C36 C37 120.7(3) . . ?
C35 C36 H36 125(2) . . ?
C37 C36 H36 115(2) . . ?
C18 C17 C16 121.8(2) . . ?
C18 C17 Cl1 119.60(19) . . ?
C16 C17 Cl1 118.60(19) . . ?
C29 C30 C31 119.7(2) . . ?
C29 C30 H30 118.4(18) . . ?
C31 C30 H30 121.9(18) . . ?
C20 C25 C24 119.8(2) . . ?
C20 C25 H25 120.1(18) . . ?
C24 C25 H25 119.7(19) . . ?
C25 C20 C21 120.8(2) . . ?
C25 C20 H20 116(2) . . ?
C21 C20 H20 123(2) . . ?
C2 C1 C6 120.7(2) . . ?
C2 C1 H1 117.4(16) . . ?
C6 C1 H1 121.7(16) . . ?
C30 C31 C26 120.0(2) . . ?
C30 C31 H31 122.4(19) . . ?
C26 C31 H31 117.5(19) . . ?
C20 C21 C22 120.3(3) . . ?
C20 C21 H21 122(2) . . ?
C22 C21 H21 117(2) . . ?
C17 C18 C19 119.2(2) . . ?
C17 C18 H18 121(2) . . ?
C19 C18 H18 120(2) . . ?
C18 C19 C14 120.3(2) . . ?
C18 C19 H19 120.2(17) . . ?
C14 C19 H19 119.5(17) . . ?
Cl3 C38 Cl2 113.78(18) . . ?
Cl3 C38 H38A 108.8 . . ?
Cl2 C38 H38A 108.8 . . ?
Cl3 C38 H38B 108.8 . . ?
Cl2 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
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 N2 1.9914(15) . ?
Pd1 O1 2.0326(13) . ?
Pd1 N1 2.0475(16) . ?
Pd1 P 2.2924(5) . ?
P C27 1.8096(19) . ?
P C32 1.822(2) . ?
P C23 1.8246(19) . ?
Cl1 C17 1.747(2) . ?
Cl3 C38 1.732(4) . ?
Cl2 C38 1.725(4) . ?
O1 C13 1.308(2) . ?
N2 C11 1.292(2) . ?
N2 N3 1.383(2) . ?
N1 C4 1.381(2) . ?
N1 C12 1.388(3) . ?
N3 C13 1.308(2) . ?
C13 C14 1.484(3) . ?
C32 C37 1.389(3) . ?
C32 C33 1.387(3) . ?
C11 C12 1.422(3) . ?
C11 C10 1.495(3) . ?
C23 C24 1.386(3) . ?
C23 C22 1.386(3) . ?
C12 C7 1.367(3) . ?
C10 C9 1.534(3) . ?
C10 H10A 0.92(2) . ?
C10 H10 0.92(2) . ?
C27 C26 1.389(3) . ?
C27 C28 1.386(3) . ?
C14 C15 1.387(3) . ?
C14 C19 1.388(3) . ?
C15 C16 1.375(3) . ?
C15 H15 0.90(2) . ?
C33 C34 1.386(3) . ?
C33 H33 0.94(2) . ?
C7 C3 1.423(3) . ?
C7 C8 1.496(3) . ?
C4 C5 1.401(3) . ?
C4 C3 1.429(3) . ?
C37 C36 1.383(4) . ?
C37 H37 0.87(2) . ?
C28 C29 1.383(3) . ?
C28 H28 0.89(2) . ?
C8 C9 1.534(3) . ?
C8 H8B 1.00(3) . ?
C8 H8A 0.99(2) . ?
C16 C17 1.373(3) . ?
C16 H16 0.92(3) . ?
C5 C6 1.376(3) . ?
C5 H5 0.90(3) . ?
C9 H9A 0.96(3) . ?
C9 H9B 1.01(3) . ?
C26 C31 1.376(3) . ?
C26 H26 0.98(3) . ?
C3 C2 1.404(3) . ?
C29 C30 1.374(4) . ?
C29 H29 0.93(3) . ?
C34 C35 1.374(4) . ?
C34 H34 0.89(3) . ?
C2 C1 1.374(4) . ?
C2 H2 0.93(2) . ?
C24 C25 1.393(3) . ?
C24 H24 0.91(2) . ?
C35 C36 1.358(4) . ?
C35 H35 0.91(4) . ?
C22 C21 1.388(3) . ?
C22 H22 0.90(3) . ?
C6 C1 1.392(4) . ?
C6 H6 1.02(3) . ?
C36 H36 0.93(3) . ?
C17 C18 1.364(4) . ?
C30 C31 1.378(4) . ?
C30 H30 0.90(3) . ?
C25 C20 1.363(4) . ?
C25 H25 0.86(3) . ?
C20 C21 1.364(4) . ?
C20 H20 0.94(3) . ?
C1 H1 0.99(3) . ?
C31 H31 0.96(3) . ?
C21 H21 0.88(3) . ?
C18 C19 1.390(3) . ?
C18 H18 0.89(3) . ?
C19 H19 0.96(3) . ?
C38 H38A 0.97 . ?
C38 H38B 0.97 . ?
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
C11 N2 N3 C13 177.77(17) . . . . ?
Pd1 N2 N3 C13 0.12(19) . . . . ?
Pd1 O1 C13 N3 0.8(2) . . . . ?
Pd1 O1 C13 C14 -177.76(13) . . . . ?
N2 N3 C13 O1 -0.7(3) . . . . ?
N2 N3 C13 C14 177.93(15) . . . . ?
C27 P C32 C37 -2.8(2) . . . . ?
C23 P C32 C37 -113.40(19) . . . . ?
Pd1 P C32 C37 122.25(17) . . . . ?
C27 P C32 C33 179.19(16) . . . . ?
C23 P C32 C33 68.61(18) . . . . ?
Pd1 P C32 C33 -55.74(17) . . . . ?
N3 N2 C11 C12 -179.93(16) . . . . ?
Pd1 N2 C11 C12 -2.3(2) . . . . ?
N3 N2 C11 C10 -1.2(3) . . . . ?
Pd1 N2 C11 C10 176.46(16) . . . . ?
C27 P C23 C24 -82.08(19) . . . . ?
C32 P C23 C24 27.3(2) . . . . ?
Pd1 P C23 C24 152.26(16) . . . . ?
C27 P C23 C22 95.89(18) . . . . ?
C32 P C23 C22 -154.72(17) . . . . ?
Pd1 P C23 C22 -29.76(19) . . . . ?
C4 N1 C12 C7 0.5(2) . . . . ?
Pd1 N1 C12 C7 -174.22(14) . . . . ?
C4 N1 C12 C11 178.00(17) . . . . ?
Pd1 N1 C12 C11 3.3(2) . . . . ?
N2 C11 C12 C7 176.34(18) . . . . ?
C10 C11 C12 C7 -2.5(3) . . . . ?
N2 C11 C12 N1 -0.9(3) . . . . ?
C10 C11 C12 N1 -179.76(17) . . . . ?
N2 C11 C10 C9 157.7(2) . . . . ?
C12 C11 C10 C9 -23.6(3) . . . . ?
C32 P C27 C26 -88.5(2) . . . . ?
C23 P C27 C26 21.9(2) . . . . ?
Pd1 P C27 C26 146.67(18) . . . . ?
C32 P C27 C28 92.53(17) . . . . ?
C23 P C27 C28 -157.12(16) . . . . ?
Pd1 P C27 C28 -32.29(18) . . . . ?
O1 C13 C14 C15 -161.54(18) . . . . ?
N3 C13 C14 C15 19.7(3) . . . . ?
O1 C13 C14 C19 21.0(3) . . . . ?
N3 C13 C14 C19 -157.7(2) . . . . ?
C19 C14 C15 C16 1.4(3) . . . . ?
C13 C14 C15 C16 -176.10(19) . . . . ?
C37 C32 C33 C34 0.2(3) . . . . ?
P C32 C33 C34 178.25(19) . . . . ?
N1 C12 C7 C3 -0.3(2) . . . . ?
C11 C12 C7 C3 -177.69(18) . . . . ?
N1 C12 C7 C8 178.39(18) . . . . ?
C11 C12 C7 C8 1.0(3) . . . . ?
C12 N1 C4 C5 179.0(2) . . . . ?
Pd1 N1 C4 C5 -10.6(4) . . . . ?
C12 N1 C4 C3 -0.5(2) . . . . ?
Pd1 N1 C4 C3 169.92(19) . . . . ?
C33 C32 C37 C36 -0.6(4) . . . . ?
P C32 C37 C36 -178.6(2) . . . . ?
C26 C27 C28 C29 -0.5(3) . . . . ?
P C27 C28 C29 178.45(17) . . . . ?
C12 C7 C8 C9 26.2(3) . . . . ?
C3 C7 C8 C9 -155.6(2) . . . . ?
C14 C15 C16 C17 0.2(3) . . . . ?
N1 C4 C5 C6 179.3(2) . . . . ?
C3 C4 C5 C6 -1.2(3) . . . . ?
C7 C8 C9 C10 -52.2(3) . . . . ?
C11 C10 C9 C8 51.5(3) . . . . ?
C28 C27 C26 C31 2.0(4) . . . . ?
P C27 C26 C31 -177.0(2) . . . . ?
C12 C7 C3 C2 -179.2(2) . . . . ?
C8 C7 C3 C2 2.3(4) . . . . ?
C12 C7 C3 C4 0.0(2) . . . . ?
C8 C7 C3 C4 -178.4(2) . . . . ?
N1 C4 C3 C2 179.67(18) . . . . ?
C5 C4 C3 C2 0.1(3) . . . . ?
N1 C4 C3 C7 0.3(2) . . . . ?
C5 C4 C3 C7 -179.25(18) . . . . ?
C27 C28 C29 C30 -1.3(4) . . . . ?
C32 C33 C34 C35 -0.4(4) . . . . ?
C7 C3 C2 C1 179.6(2) . . . . ?
C4 C3 C2 C1 0.5(3) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
P C23 C24 C25 177.13(18) . . . . ?
C33 C34 C35 C36 1.1(5) . . . . ?
C24 C23 C22 C21 0.9(4) . . . . ?
P C23 C22 C21 -177.1(2) . . . . ?
C4 C5 C6 C1 1.9(4) . . . . ?
C34 C35 C36 C37 -1.5(5) . . . . ?
C32 C37 C36 C35 1.3(5) . . . . ?
C15 C16 C17 C18 -1.2(4) . . . . ?
C15 C16 C17 Cl1 179.31(18) . . . . ?
C28 C29 C30 C31 1.7(4) . . . . ?
C23 C24 C25 C20 0.0(4) . . . . ?
C24 C25 C20 C21 0.8(4) . . . . ?
C3 C2 C1 C6 0.1(4) . . . . ?
C5 C6 C1 C2 -1.3(4) . . . . ?
C29 C30 C31 C26 -0.3(4) . . . . ?
C27 C26 C31 C30 -1.6(4) . . . . ?
C25 C20 C21 C22 -0.7(5) . . . . ?
C23 C22 C21 C20 -0.1(5) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
Cl1 C17 C18 C19 180.0(2) . . . . ?
C17 C18 C19 C14 1.1(4) . . . . ?
C15 C14 C19 C18 -2.1(4) . . . . ?
C13 C14 C19 C18 175.4(2) . . . . ?
