#------------------------------------------------------------------------------
#$Date: 2023-05-05 06:22:49 +0300 (Fri, 05 May 2023) $
#$Revision: 283472 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/15/91/7159175.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_7159175
loop_
_publ_author_name
'Bulygina, Ludmila A.'
'Khrushcheva, Natalya S.'
'Nelyubina, Yulia V.'
'Dorovatovskii, Pavel'
'Strelkova, Tatiana V.'
'Alexeev, Michael S.'
'Mandegani, Zeinab'
'Nabavizadeh, S. Masoud'
'Kuznetsov, Nikolai Yu'
_publ_section_title
;
 Bilateral metalloheterocyclic systems based on palladacycle and
 piperidine-2,4-dione pharmacophores.
;
_journal_issue                   11
_journal_name_full               'Organic & biomolecular chemistry'
_journal_page_first              2337
_journal_page_last               2354
_journal_paper_doi               10.1039/d3ob00022b
_journal_volume                  21
_journal_year                    2023
_chemical_formula_moiety         'C38 H31 Cl N3 O P Pd, C4 H8 O2'
_chemical_formula_sum            'C42 H39 Cl N3 O3 P Pd'
_chemical_formula_weight         806.58
_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     dual
_audit_creation_date             2022-11-06
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-11-06 deposited with the CCDC.	2023-02-16 downloaded from the CCDC.
;
_cell_angle_alpha                96.22(3)
_cell_angle_beta                 101.71(3)
_cell_angle_gamma                113.13(3)
_cell_formula_units_Z            2
_cell_length_a                   10.923(2)
_cell_length_b                   11.870(2)
_cell_length_c                   15.665(3)
_cell_measurement_reflns_used    2452
_cell_measurement_temperature    100
_cell_measurement_theta_max      14.85
_cell_measurement_theta_min      2.26
_cell_volume                     1788.6(8)
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type
'MarExperts mardtb goniostat and Rayonix SX 165 detector'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.745
_diffrn_reflns_av_R_equivalents  0.0341
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22484
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        26.551
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_min         1.423
_exptl_absorpt_coefficient_mu    0.770
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       prism
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.675
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0057(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         7957
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0398P)²+1.7121P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0791
_refine_ls_wR_factor_ref         0.0849
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6670
_reflns_number_total             7957
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ob00022b2.cif
_cod_data_source_block           kuzn3567
_cod_depositor_comments
'Adding full bibliography for 7159174--7159176.cif.'
_cod_database_code               7159175
_shelxl_version_number           2014/6
_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   0.985
_shelx_estimated_absorpt_t_min   0.963
_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.a Ternary CH refined with riding coordinates:
 C6(H6)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C3S(H3SA,H3SB)
2.c Aromatic/amide H refined with riding coordinates:
 C10(H10), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33),
  C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42),
 C43(H43), C44(H44), C45(H45)
2.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC)
;
_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
Pd25 Pd 0.65901(2) 0.79672(2) 0.31056(2) 0.01872(7) Uani 1 1 d . . . . .
Cl26 Cl 0.51693(7) 0.59128(6) 0.22398(4) 0.02820(14) Uani 1 1 d . . . . .
P27 P 0.62033(6) 0.88824(6) 0.19498(4) 0.01969(13) Uani 1 1 d . . . . .
O24 O 0.56475(18) 0.35222(17) 0.44776(12) 0.0249(4) Uani 1 1 d . . . . .
N1 N 0.6957(2) 0.72400(19) 0.42415(13) 0.0194(4) Uani 1 1 d . . . . .
N3 N 0.7728(2) 0.78512(19) 0.58274(13) 0.0202(4) Uani 1 1 d . . . . .
N7 N 0.6750(2) 0.41229(19) 0.59605(14) 0.0216(4) Uani 1 1 d . . . . .
C2 C 0.7554(2) 0.8117(2) 0.50154(16) 0.0203(5) Uani 1 1 d . . . . .
C4 C 0.7319(2) 0.6644(2) 0.58651(16) 0.0207(5) Uani 1 1 d . . . . .
C5 C 0.7385(3) 0.6261(2) 0.67442(16) 0.0223(5) Uani 1 1 d . . . . .
H5A H 0.6487 0.6050 0.6884 0.027 Uiso 1 1 calc R U . . .
H5B H 0.8105 0.6966 0.7218 0.027 Uiso 1 1 calc R U . . .
C6 C 0.7723(3) 0.5128(2) 0.67223(16) 0.0214(5) Uani 1 1 d . . . . .
H6 H 0.7576 0.4808 0.7275 0.026 Uiso 1 1 calc R U . . .
C8 C 0.6346(2) 0.4352(2) 0.51444(17) 0.0211(5) Uani 1 1 d . . . . .
C9 C 0.6787(2) 0.5696(2) 0.51004(16) 0.0197(5) Uani 1 1 d . . . . .
C10 C 0.6589(2) 0.6041(2) 0.42859(16) 0.0208(5) Uani 1 1 d . . . . .
H10 H 0.6187 0.5416 0.3752 0.025 Uiso 1 1 calc R U . . .
C11 C 0.8032(2) 0.9407(2) 0.48924(16) 0.0203(5) Uani 1 1 d . . . . .
C12 C 0.8791(3) 1.0407(2) 0.56212(16) 0.0221(5) Uani 1 1 d . . . . .
H12 H 0.8949 1.0252 0.6207 0.026 Uiso 1 1 calc R U . . .
C13 C 0.9312(3) 1.1623(2) 0.54913(17) 0.0248(5) Uani 1 1 d . . . . .
H13 H 0.9838 1.2307 0.5983 0.030 Uiso 1 1 calc R U . . .
C14 C 0.9054(3) 1.1827(2) 0.46313(17) 0.0238(5) Uani 1 1 d . . . . .
H14 H 0.9413 1.2659 0.4536 0.029 Uiso 1 1 calc R U . . .
C15 C 0.8275(3) 1.0830(2) 0.39039(16) 0.0216(5) Uani 1 1 d . . . . .
H15 H 0.8097 1.0996 0.3323 0.026 Uiso 1 1 calc R U . . .
C16 C 0.7755(2) 0.9596(2) 0.40136(16) 0.0198(5) Uani 1 1 d . . . . .
C17 C 0.9235(3) 0.5467(2) 0.67365(16) 0.0214(5) Uani 1 1 d . . . . .
C18 C 0.9597(3) 0.4822(2) 0.61124(16) 0.0226(5) Uani 1 1 d . . . . .
H18 H 0.8895 0.4157 0.5656 0.027 Uiso 1 1 calc R U . . .
C19 C 1.0977(3) 0.5141(3) 0.61497(18) 0.0264(5) Uani 1 1 d . . . . .
H19 H 1.1208 0.4684 0.5723 0.032 Uiso 1 1 calc R U . . .
C20 C 1.2021(3) 0.6118(3) 0.68020(18) 0.0288(6) Uani 1 1 d . . . . .
H20 H 1.2963 0.6339 0.6822 0.035 Uiso 1 1 calc R U . . .
C21 C 1.1666(3) 0.6770(3) 0.74257(17) 0.0272(5) Uani 1 1 d . . . . .
H21 H 1.2371 0.7443 0.7875 0.033 Uiso 1 1 calc R U . . .
C22 C 1.0295(3) 0.6444(3) 0.73969(17) 0.0261(5) Uani 1 1 d . . . . .
H22 H 1.0069 0.6892 0.7833 0.031 Uiso 1 1 calc R U . . .
C23 C 0.6391(3) 0.2831(2) 0.60525(19) 0.0265(5) Uani 1 1 d . . . . .
H23A H 0.7161 0.2618 0.6008 0.040 Uiso 1 1 calc R U . . .
H23B H 0.5564 0.2269 0.5578 0.040 Uiso 1 1 calc R U . . .
H23C H 0.6208 0.2735 0.6634 0.040 Uiso 1 1 calc R U . . .
C28 C 0.7774(3) 0.9758(2) 0.16281(16) 0.0219(5) Uani 1 1 d . . . . .
C29 C 0.9038(3) 0.9856(3) 0.21234(17) 0.0259(5) Uani 1 1 d . . . . .
H29 H 0.9082 0.9525 0.2649 0.031 Uiso 1 1 calc R U . . .
C30 C 1.0231(3) 1.0430(3) 0.18578(18) 0.0281(6) Uani 1 1 d . . . . .
H30 H 1.1088 1.0500 0.2206 0.034 Uiso 1 1 calc R U . . .
C31 C 1.0180(3) 1.0900(3) 0.10885(19) 0.0289(6) Uani 1 1 d . . . . .
H31 H 1.0999 1.1290 0.0907 0.035 Uiso 1 1 calc R U . . .
C32 C 0.8928(3) 1.0800(3) 0.05827(19) 0.0316(6) Uani 1 1 d . . . . .
H32 H 0.8890 1.1125 0.0054 0.038 Uiso 1 1 calc R U . . .
C33 C 0.7737(3) 1.0231(3) 0.08462(18) 0.0280(6) Uani 1 1 d . . . . .
H33 H 0.6882 1.0158 0.0493 0.034 Uiso 1 1 calc R U . . .
C34 C 0.5363(3) 0.9906(2) 0.21513(17) 0.0230(5) Uani 1 1 d . . . . .
C35 C 0.5005(3) 1.0019(3) 0.29524(18) 0.0266(5) Uani 1 1 d . . . . .
H35 H 0.5208 0.9568 0.3383 0.032 Uiso 1 1 calc R U . . .
C36 C 0.4357(3) 1.0780(3) 0.3129(2) 0.0336(6) Uani 1 1 d . . . . .
H36 H 0.4123 1.0851 0.3678 0.040 Uiso 1 1 calc R U . . .
C37 C 0.4053(3) 1.1437(3) 0.2505(2) 0.0346(6) Uani 1 1 d . . . . .
H37 H 0.3624 1.1970 0.2629 0.042 Uiso 1 1 calc R U . . .
C38 C 0.4370(3) 1.1318(3) 0.1700(2) 0.0352(7) Uani 1 1 d . . . . .
H38 H 0.4138 1.1755 0.1267 0.042 Uiso 1 1 calc R U . . .
C39 C 0.5029(3) 1.0563(3) 0.15208(19) 0.0291(6) Uani 1 1 d . . . . .
H39 H 0.5253 1.0493 0.0968 0.035 Uiso 1 1 calc R U . . .
C40 C 0.5113(3) 0.7821(2) 0.08923(16) 0.0236(5) Uani 1 1 d . . . . .
C41 C 0.3759(3) 0.7652(3) 0.05262(18) 0.0287(6) Uani 1 1 d . . . . .
H41 H 0.3366 0.8104 0.0827 0.034 Uiso 1 1 calc R U . . .
C42 C 0.2989(3) 0.6814(3) -0.02856(19) 0.0353(7) Uani 1 1 d . . . . .
H42 H 0.2072 0.6702 -0.0540 0.042 Uiso 1 1 calc R U . . .
C43 C 0.3555(3) 0.6145(3) -0.07224(19) 0.0366(7) Uani 1 1 d . . . . .
H43 H 0.3026 0.5578 -0.1275 0.044 Uiso 1 1 calc R U . . .
C44 C 0.4884(3) 0.6303(3) -0.03554(19) 0.0331(6) Uani 1 1 d . . . . .
H44 H 0.5267 0.5838 -0.0653 0.040 Uiso 1 1 calc R U . . .
C45 C 0.5665(3) 0.7139(3) 0.04464(18) 0.0291(6) Uani 1 1 d . . . . .
H45 H 0.6583 0.7248 0.0693 0.035 Uiso 1 1 calc R U . . .
O1S O 0.8723(3) 0.7414(2) 0.03864(16) 0.0444(6) Uani 1 1 d . . . . .
O2S O 0.9486(2) 0.6031(2) 0.08601(15) 0.0432(5) Uani 1 1 d . . . . .
C1S C 0.8912(3) 0.6492(3) 0.0226(2) 0.0354(7) Uani 1 1 d . . . . .
C2S C 0.8533(4) 0.5720(3) -0.0688(2) 0.0426(8) Uani 1 1 d . . . . .
H2SA H 0.7582 0.5074 -0.0829 0.064 Uiso 1 1 calc R U . . .
H2SB H 0.9162 0.5320 -0.0709 0.064 Uiso 1 1 calc R U . . .
H2SC H 0.8608 0.6259 -0.1124 0.064 Uiso 1 1 calc R U . . .
C3S C 0.9821(4) 0.6690(3) 0.1781(2) 0.0422(7) Uani 1 1 d . . . . .
H3SA H 0.9756 0.6095 0.2185 0.051 Uiso 1 1 calc R U . . .
H3SB H 0.9150 0.7043 0.1838 0.051 Uiso 1 1 calc R U . . .
C4S C 1.1256(4) 0.7725(3) 0.2042(2) 0.0456(8) Uani 1 1 d . . . . .
H4SA H 1.1318 0.8311 0.1639 0.068 Uiso 1 1 calc R U . . .
H4SB H 1.1920 0.7371 0.2000 0.068 Uiso 1 1 calc R U . . .
H4SC H 1.1467 0.8170 0.2655 0.068 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 0.0026 0.0018 '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 0.1436 0.1747 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0049 0.0036 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0092 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.0991 0.1041 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -1.0638 1.0986 '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
P27 Pd25 Cl26 93.05(4) . . ?
N1 Pd25 Cl26 90.68(7) . . ?
N1 Pd25 P27 175.55(6) . . ?
C16 Pd25 Cl26 170.93(7) . . ?
C16 Pd25 P27 95.42(8) . . ?
C16 Pd25 N1 80.73(9) . . ?
C28 P27 Pd25 112.87(9) . . ?
C34 P27 Pd25 113.12(9) . . ?
C34 P27 C28 109.06(12) . . ?
C40 P27 Pd25 115.92(9) . . ?
C40 P27 C28 100.55(12) . . ?
C40 P27 C34 104.25(12) . . ?
C2 N1 Pd25 113.92(16) . . ?
C10 N1 Pd25 127.51(17) . . ?
C10 N1 C2 118.4(2) . . ?
C4 N3 C2 116.8(2) . . ?
C8 N7 C6 122.3(2) . . ?
C8 N7 C23 118.9(2) . . ?
C23 N7 C6 118.0(2) . . ?
N1 C2 C11 114.2(2) . . ?
N3 C2 N1 124.2(2) . . ?
N3 C2 C11 121.6(2) . . ?
N3 C4 C5 120.2(2) . . ?
N3 C4 C9 122.3(2) . . ?
C9 C4 C5 117.5(2) . . ?
C4 C5 H5A 109.6 . . ?
C4 C5 H5B 109.6 . . ?
C4 C5 C6 110.3(2) . . ?
H5A C5 H5B 108.1 . . ?
C6 C5 H5A 109.6 . . ?
C6 C5 H5B 109.6 . . ?
N7 C6 C5 110.1(2) . . ?
N7 C6 H6 107.2 . . ?
N7 C6 C17 112.4(2) . . ?
C5 C6 H6 107.2 . . ?
C5 C6 C17 112.5(2) . . ?
C17 C6 H6 107.2 . . ?
O24 C8 N7 123.4(2) . . ?
O24 C8 C9 120.9(2) . . ?
N7 C8 C9 115.7(2) . . ?
C4 C9 C8 122.2(2) . . ?
C10 C9 C4 117.3(2) . . ?
C10 C9 C8 120.3(2) . . ?
N1 C10 C9 120.7(2) . . ?
N1 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C2 120.5(2) . . ?
C12 C11 C16 121.8(2) . . ?
C16 C11 C2 117.6(2) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 C11 120.1(2) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.0(2) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(2) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.3(2) . . ?
C16 C15 H15 119.4 . . ?
C11 C16 Pd25 112.49(18) . . ?
C15 C16 Pd25 130.58(19) . . ?
C15 C16 C11 116.9(2) . . ?
C18 C17 C6 122.0(2) . . ?
C18 C17 C22 118.2(2) . . ?
C22 C17 C6 119.8(2) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 C17 120.6(2) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.5 . . ?
C19 C20 C21 118.9(3) . . ?
C21 C20 H20 120.5 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(2) . . ?
C22 C21 H21 119.8 . . ?
C17 C22 H22 119.5 . . ?
C21 C22 C17 121.1(3) . . ?
C21 C22 H22 119.5 . . ?
N7 C23 H23A 109.5 . . ?
N7 C23 H23B 109.5 . . ?
N7 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C28 P27 119.31(19) . . ?
C29 C28 C33 118.3(2) . . ?
C33 C28 P27 122.1(2) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.7(2) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.8 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.7(3) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.9 . . ?
C33 C32 C31 120.1(3) . . ?
C33 C32 H32 119.9 . . ?
C28 C33 H33 119.6 . . ?
C32 C33 C28 120.8(3) . . ?
C32 C33 H33 119.6 . . ?
C35 C34 P27 119.2(2) . . ?
C35 C34 C39 118.4(3) . . ?
C39 C34 P27 122.4(2) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 121.0(3) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(3) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.9 . . ?
C38 C37 C36 120.2(3) . . ?
C38 C37 H37 119.9 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.3(3) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 H39 119.9 . . ?
C38 C39 C34 120.3(3) . . ?
C38 C39 H39 119.9 . . ?
C41 C40 P27 123.0(2) . . ?
C45 C40 P27 117.5(2) . . ?
C45 C40 C41 119.4(2) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 C40 119.4(3) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(3) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(3) . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(3) . . ?
C45 C44 H44 119.9 . . ?
C40 C45 H45 119.8 . . ?
C44 C45 C40 120.5(3) . . ?
C44 C45 H45 119.8 . . ?
C1S O2S C3S 116.0(3) . . ?
O1S C1S O2S 123.2(3) . . ?
O1S C1S C2S 124.5(3) . . ?
O2S C1S C2S 112.3(3) . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O2S C3S H3SA 109.7 . . ?
O2S C3S H3SB 109.7 . . ?
O2S C3S C4S 109.9(3) . . ?
H3SA C3S H3SB 108.2 . . ?
C4S C3S H3SA 109.7 . . ?
C4S C3S H3SB 109.7 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 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
Pd25 Cl26 2.3772(14) . ?
Pd25 P27 2.2611(9) . ?
Pd25 N1 2.095(2) . ?
Pd25 C16 2.029(3) . ?
P27 C28 1.828(3) . ?
P27 C34 1.825(3) . ?
P27 C40 1.822(3) . ?
O24 C8 1.227(3) . ?
N1 C2 1.361(3) . ?
N1 C10 1.333(3) . ?
N3 C2 1.338(3) . ?
N3 C4 1.335(3) . ?
N7 C6 1.469(3) . ?
N7 C8 1.358(3) . ?
N7 C23 1.458(3) . ?
C2 C11 1.459(3) . ?
C4 C5 1.493(3) . ?
C4 C9 1.397(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.527(4) . ?
C6 H6 1.0000 . ?
C6 C17 1.534(3) . ?
C8 C9 1.489(3) . ?
C9 C10 1.383(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(3) . ?
C11 C16 1.410(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.392(3) . ?
C17 C18 1.390(4) . ?
C17 C22 1.399(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.389(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.386(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(4) . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C28 C29 1.393(4) . ?
C28 C33 1.401(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.382(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.388(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.381(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.396(4) . ?
C34 C39 1.401(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.383(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.390(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.398(4) . ?
C40 C45 1.392(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.385(5) . ?
C43 H43 0.9500 . ?
C43 C44 1.378(5) . ?
C44 H44 0.9500 . ?
C44 C45 1.386(4) . ?
C45 H45 0.9500 . ?
O1S C1S 1.200(4) . ?
O2S C1S 1.346(4) . ?
O2S C3S 1.465(4) . ?
C1S C2S 1.496(4) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.501(5) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 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
Pd25 P27 C28 C29 -3.6(2) . . . . ?
Pd25 P27 C28 C33 169.9(2) . . . . ?
Pd25 P27 C34 C35 -1.6(2) . . . . ?
Pd25 P27 C34 C39 -179.96(19) . . . . ?
Pd25 P27 C40 C41 107.7(2) . . . . ?
Pd25 P27 C40 C45 -71.1(2) . . . . ?
Pd25 N1 C2 N3 171.51(19) . . . . ?
Pd25 N1 C2 C11 -9.8(3) . . . . ?
Pd25 N1 C10 C9 -173.62(17) . . . . ?
P27 C28 C29 C30 175.0(2) . . . . ?
P27 C28 C33 C32 -174.7(2) . . . . ?
P27 C34 C35 C36 -179.6(2) . . . . ?
P27 C34 C39 C38 179.1(2) . . . . ?
P27 C40 C41 C42 -179.6(2) . . . . ?
P27 C40 C45 C44 179.2(2) . . . . ?
O24 C8 C9 C4 166.0(2) . . . . ?
O24 C8 C9 C10 -9.4(4) . . . . ?
N1 C2 C11 C12 -173.4(2) . . . . ?
N1 C2 C11 C16 3.7(3) . . . . ?
N3 C2 C11 C12 5.3(4) . . . . ?
N3 C2 C11 C16 -177.5(2) . . . . ?
N3 C4 C5 C6 -146.1(2) . . . . ?
N3 C4 C9 C8 179.3(2) . . . . ?
N3 C4 C9 C10 -5.2(4) . . . . ?
N7 C6 C17 C18 -3.3(3) . . . . ?
N7 C6 C17 C22 177.2(2) . . . . ?
N7 C8 C9 C4 -13.1(3) . . . . ?
N7 C8 C9 C10 171.5(2) . . . . ?
C2 N1 C10 C9 1.2(3) . . . . ?
C2 N3 C4 C5 -175.7(2) . . . . ?
C2 N3 C4 C9 2.7(3) . . . . ?
C2 C11 C12 C13 176.0(2) . . . . ?
C2 C11 C16 Pd25 4.4(3) . . . . ?
C2 C11 C16 C15 -177.0(2) . . . . ?
C4 N3 C2 N1 2.0(4) . . . . ?
C4 N3 C2 C11 -176.6(2) . . . . ?
C4 C5 C6 N7 -53.0(3) . . . . ?
C4 C5 C6 C17 73.2(3) . . . . ?
C4 C9 C10 N1 3.1(4) . . . . ?
C5 C4 C9 C8 -2.2(3) . . . . ?
C5 C4 C9 C10 173.3(2) . . . . ?
C5 C6 C17 C18 -128.3(2) . . . . ?
C5 C6 C17 C22 52.3(3) . . . . ?
C6 N7 C8 O24 172.4(2) . . . . ?
C6 N7 C8 C9 -8.5(3) . . . . ?
C6 C17 C18 C19 -179.2(2) . . . . ?
C6 C17 C22 C21 180.0(2) . . . . ?
C8 N7 C6 C5 41.7(3) . . . . ?
C8 N7 C6 C17 -84.6(3) . . . . ?
C8 C9 C10 N1 178.7(2) . . . . ?
C9 C4 C5 C6 35.4(3) . . . . ?
C10 N1 C2 N3 -4.0(4) . . . . ?
C10 N1 C2 C11 174.7(2) . . . . ?
C11 C12 C13 C14 0.7(4) . . . . ?
C12 C11 C16 Pd25 -178.51(19) . . . . ?
C12 C11 C16 C15 0.1(4) . . . . ?
C12 C13 C14 C15 0.4(4) . . . . ?
C13 C14 C15 C16 -1.3(4) . . . . ?
C14 C15 C16 Pd25 179.35(19) . . . . ?
C14 C15 C16 C11 1.0(4) . . . . ?
C16 C11 C12 C13 -1.0(4) . . . . ?
C17 C18 C19 C20 -0.9(4) . . . . ?
C18 C17 C22 C21 0.5(4) . . . . ?
C18 C19 C20 C21 0.6(4) . . . . ?
C19 C20 C21 C22 0.2(4) . . . . ?
C20 C21 C22 C17 -0.8(4) . . . . ?
C22 C17 C18 C19 0.3(4) . . . . ?
C23 N7 C6 C5 -148.4(2) . . . . ?
C23 N7 C6 C17 85.4(3) . . . . ?
C23 N7 C8 O24 2.6(4) . . . . ?
C23 N7 C8 C9 -178.3(2) . . . . ?
C28 P27 C34 C35 -128.1(2) . . . . ?
C28 P27 C34 C39 53.6(2) . . . . ?
C28 P27 C40 C41 -130.3(2) . . . . ?
C28 P27 C40 C45 50.9(2) . . . . ?
C28 C29 C30 C31 -0.9(4) . . . . ?
C29 C28 C33 C32 -1.2(4) . . . . ?
C29 C30 C31 C32 0.3(4) . . . . ?
C30 C31 C32 C33 -0.2(4) . . . . ?
C31 C32 C33 C28 0.6(4) . . . . ?
C33 C28 C29 C30 1.3(4) . . . . ?
C34 P27 C28 C29 123.0(2) . . . . ?
C34 P27 C28 C33 -63.5(3) . . . . ?
C34 P27 C40 C41 -17.3(2) . . . . ?
C34 P27 C40 C45 163.8(2) . . . . ?
C34 C35 C36 C37 0.3(4) . . . . ?
C35 C34 C39 C38 0.7(4) . . . . ?
C35 C36 C37 C38 1.1(4) . . . . ?
C36 C37 C38 C39 -1.6(4) . . . . ?
C37 C38 C39 C34 0.7(4) . . . . ?
C39 C34 C35 C36 -1.2(4) . . . . ?
C40 P27 C28 C29 -127.7(2) . . . . ?
C40 P27 C28 C33 45.7(3) . . . . ?
C40 P27 C34 C35 125.2(2) . . . . ?
C40 P27 C34 C39 -53.2(2) . . . . ?
C40 C41 C42 C43 0.6(4) . . . . ?
C41 C40 C45 C44 0.3(4) . . . . ?
C41 C42 C43 C44 0.1(4) . . . . ?
C42 C43 C44 C45 -0.6(4) . . . . ?
C43 C44 C45 C40 0.4(4) . . . . ?
C45 C40 C41 C42 -0.8(4) . . . . ?
C1S O2S C3S C4S -89.1(3) . . . . ?
C3S O2S C1S O1S 2.8(4) . . . . ?
C3S O2S C1S C2S -176.8(3) . . . . ?
