#------------------------------------------------------------------------------
#$Date: 2023-05-05 04:08:15 +0300 (Fri, 05 May 2023) $
#$Revision: 283174 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/86/1568631.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_1568631
loop_
_publ_author_name
'Bouley, Bailey S.'
'Tang, Fengzhi'
'Bae, Dae Young'
'Mirica, Liviu M.'
_publ_section_title
;
 C-H bond activation via concerted metalation-deprotonation at a
 palladium(iii) center.
;
_journal_issue                   14
_journal_name_full               'Chemical science'
_journal_page_first              3800
_journal_page_last               3808
_journal_paper_doi               10.1039/d3sc00034f
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C26 H33 Cl N4 Pd, C8 H18 Cl Li O7, Cl O4'
_chemical_formula_sum            'C34 H51 Cl3 Li N4 O11 Pd'
_chemical_formula_weight         911.47
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2021-12-18 deposited with the CCDC.	2023-03-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.564(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0733(11)
_cell_length_b                   18.7386(15)
_cell_length_c                   15.8690(12)
_cell_measurement_reflns_used    5187
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.33
_cell_measurement_theta_min      2.61
_cell_volume                     3943.3(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1157
_diffrn_reflns_av_unetI/netI     0.0969
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            45191
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.403
_diffrn_reflns_theta_min         1.742
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2012/1'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1884
_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.249
_exptl_crystal_size_min          0.054
_refine_diff_density_max         1.007
_refine_diff_density_min         -0.921
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     502
_refine_ls_number_reflns         7230
_refine_ls_number_restraints     333
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1178
_refine_ls_R_factor_gt           0.0578
_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)+(0.0603P)²+10.9074P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1236
_refine_ls_wR_factor_ref         0.1533
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4338
_reflns_number_total             7230
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc00034f2.cif
_cod_data_source_block           l13213
_cod_depositor_comments
'Adding full bibliography for 1568629--1568633.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1568631
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.798
_shelx_estimated_absorpt_t_max   0.961
_shelxl_version_number           2013-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.99015(4) 0.62765(3) 0.16785(3) 0.02534(16) Uani 1 1 d . . . . .
Cl1 Cl 1.10034(13) 0.54691(8) 0.13219(10) 0.0307(4) Uani 1 1 d . . . . .
N1 N 0.8890(4) 0.6927(3) 0.1996(3) 0.0248(12) Uani 1 1 d . . . . .
N2 N 0.8888(4) 0.5489(3) 0.1895(3) 0.0268(12) Uani 1 1 d . . . . .
N3 N 1.0412(4) 0.6141(3) 0.3268(3) 0.0298(13) Uani 1 1 d . . . . .
N4 N 0.8597(4) 0.6296(3) 0.0335(3) 0.0267(12) Uani 1 1 d . . . . .
C1 C 0.8019(5) 0.7082(3) 0.1332(4) 0.0266(15) Uani 1 1 d . . . . .
C2 C 0.7195(5) 0.7346(3) 0.1517(4) 0.0320(16) Uani 1 1 d . . . . .
H2 H 0.6600 0.7480 0.1046 0.038 Uiso 1 1 calc R U . . .
C3 C 0.7252(5) 0.7412(3) 0.2404(5) 0.0385(18) Uani 1 1 d . . . . .
H3 H 0.6698 0.7598 0.2549 0.046 Uiso 1 1 calc R U . . .
C4 C 0.8125(5) 0.7203(3) 0.3077(4) 0.0302(16) Uani 1 1 d . . . . .
H4 H 0.8160 0.7226 0.3685 0.036 Uiso 1 1 calc R U . . .
C5 C 0.8933(5) 0.6965(3) 0.2864(4) 0.0255(15) Uani 1 1 d . . . . .
C6 C 0.9918(5) 0.6760(3) 0.3540(4) 0.0279(15) Uani 1 1 d . . . . .
H6A H 1.0380 0.7175 0.3651 0.033 Uiso 1 1 calc R U . . .
H6B H 0.9810 0.6643 0.4109 0.033 Uiso 1 1 calc R U . . .
C7 C 0.9980(5) 0.5451(3) 0.3417(4) 0.0344(17) Uani 1 1 d . . . . .
H7A H 0.9909 0.5456 0.4018 0.041 Uiso 1 1 calc R U . . .
H7B H 1.0452 0.5063 0.3407 0.041 Uiso 1 1 calc R U . . .
C8 C 0.8964(6) 0.5298(3) 0.2726(4) 0.0358(12) Uani 1 1 d . . . . .
C9 C 0.8180(6) 0.4980(3) 0.2919(5) 0.0358(12) Uani 1 1 d . . . . .
H9 H 0.8245 0.4853 0.3516 0.043 Uiso 1 1 calc R U . . .
C10 C 0.7304(6) 0.4850(4) 0.2229(5) 0.049(2) Uani 1 1 d . . . . .
H10 H 0.6763 0.4610 0.2340 0.059 Uiso 1 1 calc R U . . .
C11 C 0.7201(6) 0.5069(3) 0.1358(5) 0.0404(18) Uani 1 1 d . . . . .
H11 H 0.6589 0.4997 0.0877 0.049 Uiso 1 1 calc R U . . .
C12 C 0.8020(5) 0.5392(3) 0.1222(4) 0.0300(16) Uani 1 1 d . . . . .
C13 C 0.8019(5) 0.5626(3) 0.0319(4) 0.0314(16) Uani 1 1 d . . . . .
H13A H 0.8310 0.5240 0.0056 0.038 Uiso 1 1 calc R U . . .
H13B H 0.7313 0.5699 -0.0074 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8037(5) 0.6955(3) 0.0398(4) 0.0273(15) Uani 1 1 d . . . . .
H14A H 0.7335 0.6917 -0.0019 0.033 Uiso 1 1 calc R U . . .
H14B H 0.8355 0.7370 0.0212 0.033 Uiso 1 1 calc R U . . .
C15 C 1.1502(5) 0.6133(3) 0.3799(4) 0.0373(18) Uani 1 1 d . . . . .
H15A H 1.1842 0.5769 0.3561 0.056 Uiso 1 1 calc R U . . .
H15B H 1.1590 0.6024 0.4425 0.056 Uiso 1 1 calc R U . . .
H15C H 1.1794 0.6602 0.3763 0.056 Uiso 1 1 calc R U . . .
C16 C 0.8882(5) 0.6326(3) -0.0481(4) 0.0315(15) Uani 1 1 d . . . . .
H16A H 0.9284 0.6756 -0.0466 0.047 Uiso 1 1 calc R U . . .
H16B H 0.8272 0.6339 -0.1009 0.047 Uiso 1 1 calc R U . . .
H16C H 0.9280 0.5903 -0.0507 0.047 Uiso 1 1 calc R U . . .
C17 C 1.0593(5) 0.7123(3) 0.1268(4) 0.0300(16) Uani 1 1 d . . . . .
H17A H 1.0743 0.6947 0.0738 0.036 Uiso 1 1 calc R U . . .
H17B H 1.0064 0.7491 0.1046 0.036 Uiso 1 1 calc R U . . .
C18 C 1.1529(5) 0.7521(3) 0.1824(4) 0.0272(15) Uani 1 1 d . . . . .
C19 C 1.1697(5) 0.8104(3) 0.1203(4) 0.0353(17) Uani 1 1 d . . . . .
H19A H 1.1769 0.7881 0.0669 0.053 Uiso 1 1 calc R U . . .
H19B H 1.2311 0.8372 0.1519 0.053 Uiso 1 1 calc R U . . .
H19C H 1.1118 0.8429 0.1025 0.053 Uiso 1 1 calc R U . . .
C20 C 1.2449(5) 0.7021(4) 0.2089(4) 0.0368(17) Uani 1 1 d . . . . .
H20A H 1.2362 0.6651 0.2493 0.055 Uiso 1 1 calc R U . . .
H20B H 1.3060 0.7296 0.2391 0.055 Uiso 1 1 calc R U . . .
H20C H 1.2509 0.6797 0.1551 0.055 Uiso 1 1 calc R U . . .
C21 C 1.1384(5) 0.7919(3) 0.2623(4) 0.0278(15) Uani 1 1 d . . . . .
C22 C 1.2130(5) 0.7933(3) 0.3465(4) 0.0303(15) Uani 1 1 d . . . . .
H22 H 1.2738 0.7674 0.3560 0.036 Uiso 1 1 calc R U . . .
C23 C 1.2002(5) 0.8319(3) 0.4165(4) 0.0322(16) Uani 1 1 d . . . . .
H23 H 1.2512 0.8314 0.4737 0.039 Uiso 1 1 calc R U . . .
C24 C 1.1132(5) 0.8709(3) 0.4029(4) 0.0326(15) Uani 1 1 d . . . . .
H24 H 1.1046 0.8976 0.4507 0.039 Uiso 1 1 calc R U . . .
C25 C 1.0383(5) 0.8713(3) 0.3196(4) 0.0330(15) Uani 1 1 d . . . . .
H25 H 0.9784 0.8983 0.3101 0.040 Uiso 1 1 calc R U . . .
C26 C 1.0517(5) 0.8321(3) 0.2507(4) 0.0313(16) Uani 1 1 d . . . . .
H26 H 1.0003 0.8326 0.1937 0.038 Uiso 1 1 calc R U . . .
Cl2 Cl 0.80209(14) 0.90504(9) 0.02120(11) 0.0382(4) Uani 1 1 d D U . . .
O1 O 0.8185(10) 0.9033(6) 0.1166(3) 0.049(2) Uani 0.927(7) 1 d D U P A 1
O2 O 0.7294(4) 0.8515(3) -0.0217(4) 0.0473(16) Uani 0.927(7) 1 d D U P A 1
O3 O 0.7650(6) 0.9741(2) -0.0099(4) 0.080(2) Uani 0.927(7) 1 d D U P A 1
O4 O 0.8964(4) 0.8863(4) 0.0113(4) 0.078(2) Uani 0.927(7) 1 d D U P A 1
O1' O 0.831(15) 0.900(8) 0.1169(8) 0.049(2) Uani 0.073(7) 1 d D U P A 2
O2' O 0.725(5) 0.879(3) -0.058(3) 0.0473(16) Uani 0.073(7) 1 d D U P A 2
O3' O 0.851(6) 0.966(3) -0.001(4) 0.080(2) Uani 0.073(7) 1 d D U P A 2
O4' O 0.774(5) 0.900(6) -0.0748(8) 0.078(2) Uani 0.073(7) 1 d D U P A 3
Cl3 Cl 0.52343(13) 0.84486(10) 0.38901(12) 0.0448(5) Uani 1 1 d D U . . .
O5 O 0.6012(3) 0.8597(2) 0.3489(3) 0.0400(12) Uani 1 1 d D U . . .
O6 O 0.4270(4) 0.8509(4) 0.3212(4) 0.068(2) Uani 0.863(7) 1 d D U P B 1
O7 O 0.5411(5) 0.7741(3) 0.4255(5) 0.070(2) Uani 0.863(7) 1 d D U P B 1
O8 O 0.5373(7) 0.8960(4) 0.4594(5) 0.092(3) Uani 0.863(7) 1 d D U P B 1
O6' O 0.450(2) 0.9004(15) 0.356(2) 0.068(2) Uani 0.137(7) 1 d D U P B 2
O7' O 0.574(3) 0.852(2) 0.4839(8) 0.070(2) Uani 0.137(7) 1 d D U P B 2
O8' O 0.486(3) 0.7782(13) 0.345(3) 0.092(3) Uani 0.137(7) 1 d D U P B 2
Li1 Li 0.5973(9) 0.9247(7) 0.2487(8) 0.043(2) Uani 1 1 d . U . . .
O9 O 0.5305(4) 1.0104(3) 0.2688(4) 0.0593(15) Uani 1 1 d . U . . .
O10 O 0.5272(4) 0.8787(3) 0.1378(3) 0.0577(15) Uani 1 1 d . U . . .
O11 O 0.7258(4) 0.9484(3) 0.2387(3) 0.0481(13) Uani 1 1 d . U . . .
H11A H 0.7483 0.9872 0.2689 0.072 Uiso 1 1 d R U . . .
H11B H 0.7195 0.9551 0.1827 0.072 Uiso 1 1 d R U . . .
C27 C 0.5655(8) 1.0525(4) 0.3512(6) 0.073(3) Uani 1 1 d . U . . .
H27A H 0.6392 1.0604 0.3696 0.087 Uiso 1 1 calc R U . . .
H27B H 0.5503 1.0275 0.4002 0.087 Uiso 1 1 calc R U . . .
C28 C 0.5104(7) 1.1221(5) 0.3309(6) 0.071(2) Uani 1 1 d . U . . .
H28A H 0.4574 1.1245 0.3591 0.085 Uiso 1 1 calc R U . . .
H28B H 0.5573 1.1626 0.3526 0.085 Uiso 1 1 calc R U . . .
C29 C 0.4653(10) 1.1232(6) 0.2322(7) 0.104(4) Uani 1 1 d . U . . .
H29A H 0.3915 1.1303 0.2146 0.125 Uiso 1 1 calc R U . . .
H29B H 0.4939 1.1633 0.2078 0.125 Uiso 1 1 calc R U . . .
C30 C 0.4863(10) 1.0564(5) 0.1963(6) 0.105(4) Uani 1 1 d . U . . .
H30A H 0.4231 1.0353 0.1555 0.126 Uiso 1 1 calc R U . . .
H30B H 0.5329 1.0643 0.1623 0.126 Uiso 1 1 calc R U . . .
C31 C 0.4382(7) 0.8365(6) 0.1257(6) 0.088(2) Uani 1 1 d D U . . .
H31A H 0.4559 0.7934 0.1638 0.105 Uiso 1 1 calc R U . . .
H31B H 0.3884 0.8644 0.1436 0.105 Uiso 1 1 calc R U . . .
C32 C 0.3965(8) 0.8165(6) 0.0356(6) 0.088(2) Uani 1 1 d D U . . .
H32A H 0.3219 0.8159 0.0163 0.105 Uiso 1 1 calc R U . . .
H32B H 0.4205 0.7686 0.0256 0.105 Uiso 1 1 calc R U . . .
C33 C 0.4328(7) 0.8728(5) -0.0144(5) 0.067(2) Uani 1 1 d D U . . .
H33A H 0.4426 0.8525 -0.0685 0.081 Uiso 1 1 calc R U . . .
H33B H 0.3843 0.9128 -0.0323 0.081 Uiso 1 1 calc R U . . .
C34 C 0.5312(6) 0.8970(5) 0.0515(5) 0.054(2) Uani 1 1 d D U . . .
H34A H 0.5883 0.8725 0.0406 0.065 Uiso 1 1 calc R U . . .
H34B H 0.5395 0.9491 0.0469 0.065 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 0.0033 0.0016 '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 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 '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 0.0060 '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_
_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
N1 Pd1 C17 93.4(2) . . ?
N1 Pd1 N2 79.51(18) . . ?
C17 Pd1 N2 167.5(2) . . ?
N1 Pd1 N4 79.31(18) . . ?
C17 Pd1 N4 90.5(2) . . ?
N2 Pd1 N4 78.09(19) . . ?
N1 Pd1 Cl1 176.51(14) . . ?
C17 Pd1 Cl1 89.99(18) . . ?
N2 Pd1 Cl1 97.01(13) . . ?
N4 Pd1 Cl1 99.92(13) . . ?
N1 Pd1 N3 78.07(18) . . ?
C17 Pd1 N3 113.9(2) . . ?
N2 Pd1 N3 74.99(18) . . ?
N4 Pd1 N3 147.43(18) . . ?
Cl1 Pd1 N3 101.24(13) . . ?
C1 N1 C5 119.9(5) . . ?
C1 N1 Pd1 117.2(4) . . ?
C5 N1 Pd1 118.6(4) . . ?
C8 N2 C12 120.1(6) . . ?
C8 N2 Pd1 120.1(4) . . ?
C12 N2 Pd1 116.2(4) . . ?
C7 N3 C15 107.6(5) . . ?
C7 N3 C6 112.2(5) . . ?
C15 N3 C6 109.7(5) . . ?
C7 N3 Pd1 105.5(3) . . ?
C15 N3 Pd1 119.2(4) . . ?
C6 N3 Pd1 102.6(3) . . ?
C16 N4 C14 109.5(5) . . ?
C16 N4 C13 108.8(5) . . ?
C14 N4 C13 113.7(5) . . ?
C16 N4 Pd1 116.5(4) . . ?
C14 N4 Pd1 103.2(3) . . ?
C13 N4 Pd1 105.3(3) . . ?
N1 C1 C2 121.2(6) . . ?
N1 C1 C14 115.0(5) . . ?
C2 C1 C14 123.8(6) . . ?
C1 C2 C3 118.7(6) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.5(6) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 119.9(6) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
N1 C5 C4 120.6(6) . . ?
N1 C5 C6 115.4(5) . . ?
C4 C5 C6 123.9(5) . . ?
N3 C6 C5 113.8(5) . . ?
N3 C6 H6A 108.8 . . ?
C5 C6 H6A 108.8 . . ?
N3 C6 H6B 108.8 . . ?
C5 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
N3 C7 C8 112.9(5) . . ?
N3 C7 H7A 109.0 . . ?
C8 C7 H7A 109.0 . . ?
N3 C7 H7B 109.0 . . ?
C8 C7 H7B 109.0 . . ?
H7A C7 H7B 107.8 . . ?
N2 C8 C9 122.0(7) . . ?
N2 C8 C7 114.2(6) . . ?
C9 C8 C7 123.7(6) . . ?
C10 C9 C8 118.3(6) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C9 C10 C11 120.3(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 117.8(7) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
N2 C12 C11 121.4(6) . . ?
N2 C12 C13 115.6(6) . . ?
C11 C12 C13 123.0(6) . . ?
N4 C13 C12 113.9(5) . . ?
N4 C13 H13A 108.8 . . ?
C12 C13 H13A 108.8 . . ?
N4 C13 H13B 108.8 . . ?
C12 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N4 C14 C1 112.4(5) . . ?
N4 C14 H14A 109.1 . . ?
C1 C14 H14A 109.1 . . ?
N4 C14 H14B 109.1 . . ?
C1 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
N3 C15 H15A 109.5 . . ?
N3 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N3 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N4 C16 H16A 109.5 . . ?
N4 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N4 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 Pd1 127.0(4) . . ?
C18 C17 H17A 105.6 . . ?
Pd1 C17 H17A 105.6 . . ?
C18 C17 H17B 105.6 . . ?
Pd1 C17 H17B 105.6 . . ?
H17A C17 H17B 106.1 . . ?
C17 C18 C20 110.3(5) . . ?
C17 C18 C21 112.8(5) . . ?
C20 C18 C21 113.6(5) . . ?
C17 C18 C19 105.5(5) . . ?
C20 C18 C19 108.1(5) . . ?
C21 C18 C19 105.9(5) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 117.4(6) . . ?
C26 C21 C18 120.3(6) . . ?
C22 C21 C18 122.1(6) . . ?
C23 C22 C21 121.3(6) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 119.8(6) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C23 C24 C25 120.3(6) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 119.2(6) . . ?
C26 C25 H25 120.4 . . ?
C24 C25 H25 120.4 . . ?
C25 C26 C21 122.0(6) . . ?
C25 C26 H26 119.0 . . ?
C21 C26 H26 119.0 . . ?
O3 Cl2 O4 115.5(4) . . ?
O3 Cl2 O2 110.7(4) . . ?
O4 Cl2 O2 108.5(3) . . ?
O2' Cl2 O1' 140(4) . . ?
O2' Cl2 O3' 109.3(13) . . ?
O1' Cl2 O3' 108.8(13) . . ?
O3 Cl2 O1 107.1(6) . . ?
O4 Cl2 O1 106.2(6) . . ?
O2 Cl2 O1 108.6(4) . . ?
O6 Cl3 O7 111.8(4) . . ?
O6 Cl3 O8 112.4(5) . . ?
O7 Cl3 O8 110.0(4) . . ?
O6' Cl3 O7' 110.5(12) . . ?
O6' Cl3 O8' 110.6(12) . . ?
O7' Cl3 O8' 124(2) . . ?
O6 Cl3 O5 108.5(3) . . ?
O7 Cl3 O5 107.3(3) . . ?
O8 Cl3 O5 106.6(3) . . ?
O6' Cl3 O5 105.0(18) . . ?
O7' Cl3 O5 105.0(19) . . ?
O8' Cl3 O5 98.8(16) . . ?
Cl3 O5 Li1 129.7(4) . . ?
O10 Li1 O11 103.8(6) . . ?
O10 Li1 O9 113.3(6) . . ?
O11 Li1 O9 110.1(6) . . ?
O10 Li1 O5 109.1(6) . . ?
O11 Li1 O5 115.6(6) . . ?
O9 Li1 O5 105.1(6) . . ?
C30 O9 C27 109.0(7) . . ?
C30 O9 Li1 118.6(6) . . ?
C27 O9 Li1 123.9(6) . . ?
C34 O10 C31 108.3(6) . . ?
C34 O10 Li1 126.9(6) . . ?
C31 O10 Li1 122.0(6) . . ?
Li1 O11 H11A 109.1 . . ?
Li1 O11 H11B 110.0 . . ?
H11A O11 H11B 109.5 . . ?
O9 C27 C28 106.4(7) . . ?
O9 C27 H27A 110.4 . . ?
C28 C27 H27A 110.4 . . ?
O9 C27 H27B 110.4 . . ?
C28 C27 H27B 110.4 . . ?
H27A C27 H27B 108.6 . . ?
C29 C28 C27 104.4(8) . . ?
C29 C28 H28A 110.9 . . ?
C27 C28 H28A 110.9 . . ?
C29 C28 H28B 110.9 . . ?
C27 C28 H28B 110.9 . . ?
H28A C28 H28B 108.9 . . ?
C30 C29 C28 109.4(8) . . ?
C30 C29 H29A 109.8 . . ?
C28 C29 H29A 109.8 . . ?
C30 C29 H29B 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.2 . . ?
O9 C30 C29 107.5(8) . . ?
O9 C30 H30A 110.2 . . ?
C29 C30 H30A 110.2 . . ?
O9 C30 H30B 110.2 . . ?
C29 C30 H30B 110.2 . . ?
H30A C30 H30B 108.5 . . ?
C32 C31 O10 109.4(7) . . ?
C32 C31 H31A 109.8 . . ?
O10 C31 H31A 109.8 . . ?
C32 C31 H31B 109.8 . . ?
O10 C31 H31B 109.8 . . ?
H31A C31 H31B 108.2 . . ?
C31 C32 C33 104.4(8) . . ?
C31 C32 H32A 110.9 . . ?
C33 C32 H32A 110.9 . . ?
C31 C32 H32B 110.9 . . ?
C33 C32 H32B 110.9 . . ?
H32A C32 H32B 108.9 . . ?
C34 C33 C32 103.9(7) . . ?
C34 C33 H33A 111.0 . . ?
C32 C33 H33A 111.0 . . ?
C34 C33 H33B 111.0 . . ?
C32 C33 H33B 111.0 . . ?
H33A C33 H33B 109.0 . . ?
O10 C34 C33 105.8(6) . . ?
O10 C34 H34A 110.6 . . ?
C33 C34 H34A 110.6 . . ?
O10 C34 H34B 110.6 . . ?
C33 C34 H34B 110.6 . . ?
H34A C34 H34B 108.7 . . ?
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 N1 2.061(5) . ?
Pd1 C17 2.076(6) . ?
Pd1 N2 2.158(5) . ?
Pd1 N4 2.301(5) . ?
Pd1 Cl1 2.3667(16) . ?
Pd1 N3 2.394(5) . ?
N1 C1 1.353(8) . ?
N1 C5 1.361(7) . ?
N2 C8 1.336(7) . ?
N2 C12 1.338(8) . ?
N3 C7 1.481(8) . ?
N3 C15 1.483(8) . ?
N3 C6 1.488(7) . ?
N4 C16 1.479(7) . ?
N4 C14 1.486(7) . ?
N4 C13 1.492(8) . ?
C1 C2 1.380(8) . ?
C1 C14 1.509(8) . ?
C2 C3 1.388(9) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(9) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.492(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.509(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.377(9) . ?
C9 C10 1.370(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.402(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.497(8) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.514(9) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C20 1.538(9) . ?
C18 C21 1.541(8) . ?
C18 C19 1.542(8) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.393(9) . ?
C21 C22 1.396(9) . ?
C22 C23 1.387(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
Cl2 O3 1.421(5) . ?
Cl2 O4 1.431(5) . ?
Cl2 O2 1.432(4) . ?
Cl2 O2' 1.437(8) . ?
Cl2 O1' 1.438(8) . ?
Cl2 O3' 1.440(8) . ?
Cl2 O4' 1.443(8) . ?
Cl2 O1 1.454(4) . ?
Cl3 O6 1.426(5) . ?
Cl3 O7 1.434(5) . ?
Cl3 O8 1.434(5) . ?
Cl3 O6' 1.439(8) . ?
Cl3 O7' 1.440(8) . ?
Cl3 O8' 1.442(8) . ?
Cl3 O5 1.466(4) . ?
O5 Li1 1.989(13) . ?
Li1 O10 1.910(13) . ?
Li1 O11 1.920(13) . ?
Li1 O9 1.940(13) . ?
O9 C30 1.405(10) . ?
O9 C27 1.464(10) . ?
O10 C34 1.431(8) . ?
O10 C31 1.438(9) . ?
O11 H11A 0.8710 . ?
O11 H11B 0.8713 . ?
C27 C28 1.496(11) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.480(13) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.447(12) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.403(11) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.508(11) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.499(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
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
C5 N1 C1 C2 6.4(9) . . . . ?
Pd1 N1 C1 C2 162.7(5) . . . . ?
C5 N1 C1 C14 -174.6(5) . . . . ?
Pd1 N1 C1 C14 -18.4(7) . . . . ?
N1 C1 C2 C3 -3.8(9) . . . . ?
C14 C1 C2 C3 177.3(6) . . . . ?
C1 C2 C3 C4 -0.8(10) . . . . ?
C2 C3 C4 C5 2.8(10) . . . . ?
C1 N1 C5 C4 -4.3(9) . . . . ?
Pd1 N1 C5 C4 -160.2(4) . . . . ?
C1 N1 C5 C6 178.0(5) . . . . ?
Pd1 N1 C5 C6 22.1(7) . . . . ?
C3 C4 C5 N1 -0.3(9) . . . . ?
C3 C4 C5 C6 177.2(6) . . . . ?
C7 N3 C6 C5 -80.1(6) . . . . ?
C15 N3 C6 C5 160.3(5) . . . . ?
Pd1 N3 C6 C5 32.6(5) . . . . ?
N1 C5 C6 N3 -39.0(7) . . . . ?
C4 C5 C6 N3 143.4(6) . . . . ?
C15 N3 C7 C8 -163.3(5) . . . . ?
C6 N3 C7 C8 75.9(6) . . . . ?
Pd1 N3 C7 C8 -35.1(6) . . . . ?
C12 N2 C8 C9 1.9(9) . . . . ?
Pd1 N2 C8 C9 159.7(5) . . . . ?
C12 N2 C8 C7 -179.0(5) . . . . ?
Pd1 N2 C8 C7 -21.2(7) . . . . ?
N3 C7 C8 N2 39.3(8) . . . . ?
N3 C7 C8 C9 -141.6(6) . . . . ?
N2 C8 C9 C10 0.9(10) . . . . ?
C7 C8 C9 C10 -178.1(6) . . . . ?
C8 C9 C10 C11 -3.0(10) . . . . ?
C9 C10 C11 C12 2.3(10) . . . . ?
C8 N2 C12 C11 -2.7(9) . . . . ?
Pd1 N2 C12 C11 -161.2(5) . . . . ?
C8 N2 C12 C13 179.9(5) . . . . ?
Pd1 N2 C12 C13 21.4(7) . . . . ?
C10 C11 C12 N2 0.5(10) . . . . ?
C10 C11 C12 C13 177.8(6) . . . . ?
C16 N4 C13 C12 158.2(5) . . . . ?
C14 N4 C13 C12 -79.5(6) . . . . ?
Pd1 N4 C13 C12 32.7(6) . . . . ?
N2 C12 C13 N4 -38.1(8) . . . . ?
C11 C12 C13 N4 144.5(6) . . . . ?
C16 N4 C14 C1 -161.2(5) . . . . ?
C13 N4 C14 C1 76.9(6) . . . . ?
Pd1 N4 C14 C1 -36.6(6) . . . . ?
N1 C1 C14 N4 39.3(7) . . . . ?
C2 C1 C14 N4 -141.8(6) . . . . ?
Pd1 C17 C18 C20 64.7(6) . . . . ?
Pd1 C17 C18 C21 -63.6(7) . . . . ?
Pd1 C17 C18 C19 -178.8(4) . . . . ?
C17 C18 C21 C26 -45.4(8) . . . . ?
C20 C18 C21 C26 -172.0(6) . . . . ?
C19 C18 C21 C26 69.5(7) . . . . ?
C17 C18 C21 C22 139.1(6) . . . . ?
C20 C18 C21 C22 12.5(8) . . . . ?
C19 C18 C21 C22 -106.0(7) . . . . ?
C26 C21 C22 C23 1.6(9) . . . . ?
C18 C21 C22 C23 177.3(6) . . . . ?
C21 C22 C23 C24 -1.4(9) . . . . ?
C22 C23 C24 C25 0.5(9) . . . . ?
C23 C24 C25 C26 0.1(9) . . . . ?
C24 C25 C26 C21 0.2(9) . . . . ?
C22 C21 C26 C25 -1.0(9) . . . . ?
C18 C21 C26 C25 -176.7(5) . . . . ?
O6 Cl3 O5 Li1 31.9(7) . . . . ?
O7 Cl3 O5 Li1 152.8(6) . . . . ?
O8 Cl3 O5 Li1 -89.3(7) . . . . ?
O6' Cl3 O5 Li1 -14.0(17) . . . . ?
O7' Cl3 O5 Li1 -130.6(17) . . . . ?
O8' Cl3 O5 Li1 100(2) . . . . ?
C30 O9 C27 C28 18.9(10) . . . . ?
Li1 O9 C27 C28 166.0(7) . . . . ?
O9 C27 C28 C29 -13.4(11) . . . . ?
C27 C28 C29 C30 3.7(13) . . . . ?
C27 O9 C30 C29 -16.6(12) . . . . ?
Li1 O9 C30 C29 -165.7(9) . . . . ?
C28 C29 C30 O9 7.8(14) . . . . ?
C34 O10 C31 C32 10.9(12) . . . . ?
Li1 O10 C31 C32 173.1(9) . . . . ?
O10 C31 C32 C33 -24.6(13) . . . . ?
C31 C32 C33 C34 28.5(11) . . . . ?
C31 O10 C34 C33 7.8(10) . . . . ?
Li1 O10 C34 C33 -153.3(7) . . . . ?
C32 C33 C34 O10 -22.1(10) . . . . ?
