#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:51:35 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178537 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/43/4064373.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_4064373
loop_
_publ_author_name
'Förster, Daniela'
'Nieger, Martin'
'Gudat, Dietrich'
_publ_section_title
;
 Synthesis and Characterization of an Unsymmetrical
 1,2-Diphosphinoethanide Complex
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2628
_journal_paper_doi               10.1021/om200069t
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         'C37 H39 Cl2 Li N4 P2 Pd, 2(C2 H3 N)'
_chemical_formula_sum            'C41 H45 Cl2 Li N6 P2 Pd'
_chemical_formula_weight         868.01
_chemical_name_systematic
; 
 Lithium[2-(1,3-bis-(2',6'-dimethylphenyl)[1,3,2]diazaphospholenyl-3-
 diphenylphosphino-1-cyanoethanide]dichloropalladium(II) 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                107.57(1)
_cell_angle_beta                 102.66(1)
_cell_angle_gamma                109.74(1)
_cell_formula_units_Z            2
_cell_length_a                   10.471(1)
_cell_length_b                   14.436(1)
_cell_length_c                   15.933(2)
_cell_measurement_reflns_used    273
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1
_cell_volume                     2018.0(5)
_computing_cell_refinement       'EVALCCD (Duisenberg et al., 2003)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction        'EVALCCD (Duisenberg et al., 2003)'
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD'
_diffrn_measurement_method       'rotation in phi and omega, 2 deg.'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_sigmaI/netI    0.1077
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            22821
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.709
_exptl_absorpt_correction_T_max  0.9562
_exptl_absorpt_correction_T_min  0.5229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.616
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9125
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.1169
_refine_ls_R_factor_gt           0.0696
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0970P)²+2.5600P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1637
_refine_ls_wR_factor_ref         0.1911
_reflns_number_gt                6071
_reflns_number_total             9125
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om200069t_si_001.cif
_cod_data_source_block           dg059_hy_compound_11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2018.0(3)
_cod_database_code               4064373
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pd1 Pd 0.63169(4) 0.71121(3) 0.34661(3) 0.02193(14) Uani 1 1 d .
Cl1 Cl 0.88348(13) 0.77890(11) 0.44508(11) 0.0319(3) Uani 1 1 d .
Cl2 Cl 0.64884(14) 0.56669(11) 0.22966(10) 0.0297(3) Uani 1 1 d .
P1 P 0.39338(13) 0.64891(11) 0.26902(10) 0.0208(3) Uani 1 1 d .
N2 N 0.2938(4) 0.5133(4) 0.2249(3) 0.0230(10) Uani 1 1 d .
C3 C 0.2681(5) 0.4622(4) 0.1276(4) 0.0243(12) Uani 1 1 d .
C4 C 0.3022(6) 0.5344(5) 0.0889(4) 0.0262(12) Uani 1 1 d .
N5 N 0.3563(5) 0.6415(4) 0.1568(3) 0.0247(10) Uani 1 1 d .
C6 C 0.2209(5) 0.4543(4) 0.2720(4) 0.0217(11) Uani 1 1 d .
C7 C 0.3010(5) 0.4360(4) 0.3443(4) 0.0247(12) Uani 1 1 d .
C8 C 0.2284(6) 0.3776(5) 0.3875(4) 0.0305(13) Uani 1 1 d .
H8 H 0.2817 0.3662 0.4367 0.037 Uiso 1 1 calc R
C9 C 0.0781(6) 0.3355(5) 0.3596(5) 0.0334(14) Uani 1 1 d .
H9 H 0.0288 0.2956 0.3897 0.040 Uiso 1 1 calc R
C10 C 0.0006(6) 0.3520(5) 0.2879(5) 0.0314(14) Uani 1 1 d .
H10 H -0.1023 0.3227 0.2692 0.038 Uiso 1 1 calc R
C11 C 0.0692(6) 0.4106(4) 0.2422(4) 0.0271(12) Uani 1 1 d .
C12 C -0.0231(6) 0.4231(5) 0.1645(4) 0.0320(13) Uani 1 1 d .
H12A H 0.0382 0.4790 0.1492 0.048 Uiso 1 1 calc R
H12B H -0.0949 0.4439 0.1847 0.048 Uiso 1 1 calc R
H12C H -0.0733 0.3545 0.1086 0.048 Uiso 1 1 calc R
C13 C 0.4640(6) 0.4785(5) 0.3740(4) 0.0315(13) Uani 1 1 d .
H13A H 0.5092 0.5569 0.4095 0.047 Uiso 1 1 calc R
H13B H 0.4907 0.4609 0.3179 0.047 Uiso 1 1 calc R
H13C H 0.4980 0.4452 0.4138 0.047 Uiso 1 1 calc R
C14 C 0.3743(6) 0.7314(5) 0.1323(4) 0.0271(12) Uani 1 1 d .
C15 C 0.2527(6) 0.7525(5) 0.1070(4) 0.0293(13) Uani 1 1 d .
C16 C 0.2709(7) 0.8407(5) 0.0839(5) 0.0378(15) Uani 1 1 d .
H16 H 0.1907 0.8573 0.0688 0.045 Uiso 1 1 calc R
C17 C 0.4013(8) 0.9045(6) 0.0824(5) 0.0443(17) Uani 1 1 d .
H17 H 0.4107 0.9642 0.0666 0.053 Uiso 1 1 calc R
C18 C 0.5190(7) 0.8808(5) 0.1043(5) 0.0385(15) Uani 1 1 d .
H18 H 0.6086 0.9247 0.1026 0.046 Uiso 1 1 calc R
C19 C 0.5091(6) 0.7953(5) 0.1282(4) 0.0322(13) Uani 1 1 d .
C20 C 0.6383(6) 0.7703(5) 0.1496(5) 0.0381(15) Uani 1 1 d .
H20A H 0.7101 0.8082 0.1267 0.057 Uiso 1 1 calc R
H20B H 0.6066 0.6924 0.1182 0.057 Uiso 1 1 calc R
H20C H 0.6822 0.7942 0.2179 0.057 Uiso 1 1 calc R
C21 C 0.1069(6) 0.6821(5) 0.1028(5) 0.0346(14) Uani 1 1 d .
H21A H 0.0809 0.6067 0.0643 0.052 Uiso 1 1 calc R
H21B H 0.0341 0.7031 0.0748 0.052 Uiso 1 1 calc R
H21C H 0.1101 0.6904 0.1667 0.052 Uiso 1 1 calc R
C22 C 0.2232(6) 0.3433(5) 0.0837(4) 0.0324(14) Uani 1 1 d .
H22A H 0.2236 0.3224 0.0193 0.049 Uiso 1 1 calc R
H22B H 0.1251 0.3044 0.0821 0.049 Uiso 1 1 calc R
H22C H 0.2913 0.3254 0.1209 0.049 Uiso 1 1 calc R
C23 C 0.2991(7) 0.5155(5) -0.0082(4) 0.0331(13) Uani 1 1 d .
H23A H 0.3986 0.5465 -0.0071 0.050 Uiso 1 1 calc R
H23B H 0.2441 0.5496 -0.0345 0.050 Uiso 1 1 calc R
H23C H 0.2524 0.4377 -0.0472 0.050 Uiso 1 1 calc R
C24 C 0.3255(5) 0.7185(4) 0.3401(4) 0.0231(11) Uani 1 1 d .
C25 C 0.4270(5) 0.8130(4) 0.4329(4) 0.0269(12) Uani 1 1 d .
H25A H 0.4183 0.7921 0.4858 0.032 Uiso 1 1 calc R
H25B H 0.4008 0.8740 0.4400 0.032 Uiso 1 1 calc R
C26 C 0.1761(6) 0.6831(4) 0.3243(4) 0.0228(11) Uani 1 1 d .
N26 N 0.0561(5) 0.6580(4) 0.3157(4) 0.0292(11) Uani 1 1 d .
P2 P 0.61228(14) 0.85368(11) 0.43539(11) 0.0232(3) Uani 1 1 d .
C27 C 0.6492(6) 0.9523(4) 0.3855(4) 0.0252(12) Uani 1 1 d .
C28 C 0.5485(6) 0.9899(4) 0.3538(4) 0.0292(13) Uani 1 1 d .
H28 H 0.4547 0.9621 0.3575 0.035 Uiso 1 1 calc R
C29 C 0.5839(7) 1.0655(5) 0.3181(5) 0.0354(14) Uani 1 1 d .
H29 H 0.5150 1.0904 0.2973 0.042 Uiso 1 1 calc R
C30 C 0.7210(7) 1.1066(5) 0.3118(5) 0.0368(15) Uani 1 1 d .
H30 H 0.7463 1.1608 0.2883 0.044 Uiso 1 1 calc R
C31 C 0.8202(6) 1.0682(5) 0.3400(5) 0.0364(15) Uani 1 1 d .
H31 H 0.9127 1.0949 0.3343 0.044 Uiso 1 1 calc R
C32 C 0.7857(6) 0.9921(5) 0.3760(4) 0.0307(13) Uani 1 1 d .
H32 H 0.8540 0.9658 0.3947 0.037 Uiso 1 1 calc R
C33 C 0.7258(6) 0.9240(4) 0.5592(4) 0.0280(13) Uani 1 1 d .
C34 C 0.8272(6) 1.0321(5) 0.5985(5) 0.0334(14) Uani 1 1 d .
H34 H 0.8386 1.0707 0.5596 0.040 Uiso 1 1 calc R
C35 C 0.9121(6) 1.0840(5) 0.6947(5) 0.0371(15) Uani 1 1 d .
H35 H 0.9822 1.1571 0.7211 0.045 Uiso 1 1 calc R
C36 C 0.8927(7) 1.0277(6) 0.7506(5) 0.0414(16) Uani 1 1 d .
H36 H 0.9480 1.0627 0.8163 0.050 Uiso 1 1 calc R
C37 C 0.7931(7) 0.9205(6) 0.7115(5) 0.0446(16) Uani 1 1 d .
H37 H 0.7817 0.8822 0.7506 0.054 Uiso 1 1 calc R
C38 C 0.7099(6) 0.8683(5) 0.6165(5) 0.0355(14) Uani 1 1 d .
H38 H 0.6421 0.7946 0.5905 0.043 Uiso 1 1 calc R
N1A N 0.8459(6) 0.5093(5) 0.3985(4) 0.0403(13) Uani 1 1 d .
C1A C 0.8173(6) 0.4521(5) 0.4352(5) 0.0323(13) Uani 1 1 d .
C2A C 0.7818(7) 0.3790(5) 0.4814(5) 0.0400(15) Uani 1 1 d .
H2A1 H 0.6775 0.3309 0.4528 0.060 Uiso 1 1 calc R
H2A2 H 0.8069 0.4208 0.5487 0.060 Uiso 1 1 calc R
H2A3 H 0.8370 0.3361 0.4738 0.060 Uiso 1 1 calc R
N1B N 0.5101(11) 0.2541(7) 0.2681(8) 0.097(3) Uani 1 1 d .
C1B C 0.5303(9) 0.2654(7) 0.2015(8) 0.062(2) Uani 1 1 d .
C2B C 0.5550(10) 0.2837(8) 0.1244(7) 0.073(3) Uani 1 1 d .
H2B1 H 0.4699 0.2333 0.0671 0.109 Uiso 1 1 calc R
H2B2 H 0.6404 0.2730 0.1176 0.109 Uiso 1 1 calc R
H2B3 H 0.5722 0.3579 0.1341 0.109 Uiso 1 1 calc R
N1C N 0.1883(13) 0.0812(9) 0.0205(9) 0.128(4) Uani 1 1 d .
C1C C 0.1367(12) -0.0027(9) -0.0420(8) 0.080(3) Uani 1 1 d .
C2C C 0.0729(12) -0.1058(8) -0.1200(8) 0.091(3) Uani 1 1 d .
H2C1 H -0.0255 -0.1478 -0.1239 0.137 Uiso 1 1 calc R
H2C2 H 0.1322 -0.1444 -0.1110 0.137 Uiso 1 1 calc R
H2C3 H 0.0683 -0.0956 -0.1785 0.137 Uiso 1 1 calc R
Li1 Li 0.8745(10) 0.6215(8) 0.3423(7) 0.030(2) Uani 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 0.0000 0.0000 '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'
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'
Li Li -0.0003 0.0001 '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
P2 Pd1 P1 84.80(5) . .
P2 Pd1 Cl1 92.23(5) . .
P1 Pd1 Cl1 174.04(6) . .
P2 Pd1 Cl2 170.60(6) . .
P1 Pd1 Cl2 92.39(5) . .
Cl1 Pd1 Cl2 91.34(5) . .
P2 Pd1 Li1 138.13(19) . .
P1 Pd1 Li1 136.77(19) . .
Cl1 Pd1 Li1 45.90(19) . .
Cl2 Pd1 Li1 46.19(19) . .
Li1 Cl1 Pd1 85.5(2) . .
Li1 Cl2 Pd1 85.1(2) . .
N2 P1 N5 89.4(2) . .
N2 P1 C24 112.3(2) . .
N5 P1 C24 117.6(3) . .
N2 P1 Pd1 116.15(16) . .
N5 P1 Pd1 112.43(15) . .
C24 P1 Pd1 108.33(19) . .
C3 N2 C6 120.7(4) . .
C3 N2 P1 112.2(4) . .
C6 N2 P1 126.4(4) . .
C4 C3 N2 111.7(5) . .
C4 C3 C22 128.6(5) . .
N2 C3 C22 119.5(5) . .
C3 C4 N5 111.4(5) . .
C3 C4 C23 128.8(5) . .
N5 C4 C23 119.6(5) . .
C4 N5 C14 123.0(5) . .
C4 N5 P1 112.2(4) . .
C14 N5 P1 124.8(4) . .
C11 C6 C7 120.5(5) . .
C11 C6 N2 119.0(5) . .
C7 C6 N2 120.5(4) . .
C8 C7 C6 119.4(5) . .
C8 C7 C13 119.7(5) . .
C6 C7 C13 120.9(5) . .
C7 C8 C9 120.6(6) . .
C7 C8 H8 119.7 . .
C9 C8 H8 119.7 . .
C10 C9 C8 119.7(6) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C9 C10 C11 121.8(5) . .
C9 C10 H10 119.1 . .
C11 C10 H10 119.1 . .
C10 C11 C6 118.0(5) . .
C10 C11 C12 118.3(5) . .
C6 C11 C12 123.7(5) . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C7 C13 H13A 109.5 . .
C7 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C7 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C15 C14 C19 120.2(5) . .
C15 C14 N5 118.2(5) . .
C19 C14 N5 121.5(5) . .
C16 C15 C14 118.1(5) . .
C16 C15 C21 120.1(5) . .
C14 C15 C21 121.8(5) . .
C17 C16 C15 122.1(6) . .
C17 C16 H16 119.0 . .
C15 C16 H16 119.0 . .
C16 C17 C18 119.4(6) . .
C16 C17 H17 120.3 . .
C18 C17 H17 120.3 . .
C19 C18 C17 121.7(6) . .
C19 C18 H18 119.2 . .
C17 C18 H18 119.2 . .
C18 C19 C14 118.5(5) . .
C18 C19 C20 120.3(5) . .
C14 C19 C20 121.2(6) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C15 C21 H21A 109.5 . .
C15 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C15 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C3 C22 H22A 109.5 . .
C3 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C3 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C4 C23 H23A 109.5 . .
C4 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C4 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C26 C24 C25 115.9(4) . .
C26 C24 P1 123.2(4) . .
C25 C24 P1 120.2(4) . .
C24 C25 P2 109.2(4) . .
C24 C25 H25A 109.8 . .
P2 C25 H25A 109.8 . .
C24 C25 H25B 109.8 . .
P2 C25 H25B 109.8 . .
H25A C25 H25B 108.3 . .
N26 C26 C24 176.7(6) . .
C26 N26 Li1 162.0(6) . 1_455
C27 P2 C33 106.6(3) . .
C27 P2 C25 107.9(3) . .
C33 P2 C25 105.3(3) . .
C27 P2 Pd1 108.69(18) . .
C33 P2 Pd1 118.88(18) . .
C25 P2 Pd1 109.03(19) . .
C28 C27 C32 118.3(5) . .
C28 C27 P2 123.7(4) . .
C32 C27 P2 118.0(4) . .
C29 C28 C27 120.8(5) . .
C29 C28 H28 119.6 . .
C27 C28 H28 119.6 . .
C28 C29 C30 120.3(6) . .
C28 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
C31 C30 C29 119.8(6) . .
C31 C30 H30 120.1 . .
C29 C30 H30 120.1 . .
C32 C31 C30 120.4(5) . .
C32 C31 H31 119.8 . .
C30 C31 H31 119.8 . .
C31 C32 C27 120.4(5) . .
C31 C32 H32 119.8 . .
C27 C32 H32 119.8 . .
C38 C33 C34 119.4(6) . .
C38 C33 P2 118.5(4) . .
C34 C33 P2 122.1(5) . .
C33 C34 C35 120.4(6) . .
C33 C34 H34 119.8 . .
C35 C34 H34 119.8 . .
C36 C35 C34 119.2(6) . .
C36 C35 H35 120.4 . .
C34 C35 H35 120.4 . .
C35 C36 C37 120.3(6) . .
C35 C36 H36 119.9 . .
C37 C36 H36 119.9 . .
C38 C37 C36 120.9(7) . .
C38 C37 H37 119.5 . .
C36 C37 H37 119.5 . .
C37 C38 C33 119.7(6) . .
C37 C38 H38 120.1 . .
C33 C38 H38 120.1 . .
C1A N1A Li1 170.1(6) . .
N1A C1A C2A 179.5(7) . .
C1A C2A H2A1 109.5 . .
C1A C2A H2A2 109.5 . .
H2A1 C2A H2A2 109.5 . .
C1A C2A H2A3 109.5 . .
H2A1 C2A H2A3 109.5 . .
H2A2 C2A H2A3 109.5 . .
N1B C1B C2B 177.2(10) . .
C1B C2B H2B1 109.5 . .
C1B C2B H2B2 109.5 . .
H2B1 C2B H2B2 109.5 . .
C1B C2B H2B3 109.5 . .
H2B1 C2B H2B3 109.5 . .
H2B2 C2B H2B3 109.5 . .
N1C C1C C2C 179.3(14) . .
C1C C2C H2C1 109.5 . .
C1C C2C H2C2 109.5 . .
H2C1 C2C H2C2 109.5 . .
C1C C2C H2C3 109.5 . .
H2C1 C2C H2C3 109.5 . .
H2C2 C2C H2C3 109.5 . .
N26 Li1 N1A 111.2(5) 1_655 .
N26 Li1 Cl1 108.3(5) 1_655 .
N1A Li1 Cl1 110.8(5) . .
N26 Li1 Cl2 123.0(5) 1_655 .
N1A Li1 Cl2 105.9(4) . .
Cl1 Li1 Cl2 96.5(3) . .
N26 Li1 Pd1 137.3(5) 1_655 .
N1A Li1 Pd1 110.9(4) . .
Cl1 Li1 Pd1 48.63(17) . .
Cl2 Li1 Pd1 48.71(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 P2 2.2191(14) .
Pd1 P1 2.2415(14) .
Pd1 Cl1 2.4266(14) .
Pd1 Cl2 2.4311(14) .
Pd1 Li1 3.224(9) .
Cl1 Li1 2.322(10) .
Cl2 Li1 2.335(10) .
P1 N2 1.697(5) .
P1 N5 1.706(5) .
P1 C24 1.717(5) .
N2 C3 1.419(7) .
N2 C6 1.439(7) .
C3 C4 1.352(8) .
C3 C22 1.497(8) .
C4 N5 1.417(7) .
C4 C23 1.478(8) .
N5 C14 1.430(7) .
C6 C11 1.399(7) .
C6 C7 1.418(8) .
C7 C8 1.381(8) .
C7 C13 1.509(7) .
C8 C9 1.388(8) .
C8 H8 0.9500 .
C9 C10 1.381(9) .
C9 H9 0.9500 .
C10 C11 1.398(8) .
C10 H10 0.9500 .
C11 C12 1.492(8) .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.410(7) .
C14 C19 1.430(8) .
C15 C16 1.394(9) .
C15 C21 1.495(8) .
C16 C17 1.375(10) .
C16 H16 0.9500 .
C17 C18 1.388(9) .
C17 H17 0.9500 .
C18 C19 1.376(9) .
C18 H18 0.9500 .
C19 C20 1.509(8) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 C26 1.407(7) .
C24 C25 1.514(8) .
C25 P2 1.814(5) .
C25 H25A 0.9900 .
C25 H25B 0.9900 .
C26 N26 1.147(6) .
N26 Li1 1.971(11) 1_455
P2 C27 1.804(6) .
P2 C33 1.812(6) .
C27 C28 1.407(8) .
C27 C32 1.410(7) .
C28 C29 1.358(9) .
C28 H28 0.9500 .
C29 C30 1.396(9) .
C29 H29 0.9500 .
C30 C31 1.387(9) .
C30 H30 0.9500 .
C31 C32 1.367(9) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C38 1.388(9) .
C33 C34 1.399(8) .
C34 C35 1.401(9) .
C34 H34 0.9500 .
C35 C36 1.379(10) .
C35 H35 0.9500 .
C36 C37 1.384(10) .
C36 H36 0.9500 .
C37 C38 1.381(9) .
C37 H37 0.9500 .
C38 H38 0.9500 .
N1A C1A 1.146(8) .
N1A Li1 2.044(12) .
C1A C2A 1.455(9) .
C2A H2A1 0.9800 .
C2A H2A2 0.9800 .
C2A H2A3 0.9800 .
N1B C1B 1.173(12) .
C1B C2B 1.391(14) .
C2B H2B1 0.9800 .
C2B H2B2 0.9800 .
C2B H2B3 0.9800 .
N1C C1C 1.160(13) .
C1C C2C 1.433(14) .
C2C H2C1 0.9800 .
C2C H2C2 0.9800 .
C2C H2C3 0.9800 .
Li1 N26 1.971(11) 1_655
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C2B H2B3 Cl2 0.98 2.67 3.591(10) 157.5 .
C13 H13B Cl2 0.98 2.77 3.565(6) 138.9 .
C29 H29 N1B 0.95 2.56 3.334(11) 139.0 1_565
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_4
P2 Pd1 Cl1 Li1 179.4(3) .
P1 Pd1 Cl1 Li1 119.3(5) .
Cl2 Pd1 Cl1 Li1 -9.3(3) .
P2 Pd1 Cl2 Li1 121.6(4) .
P1 Pd1 Cl2 Li1 -166.0(3) .
Cl1 Pd1 Cl2 Li1 9.3(3) .
P2 Pd1 P1 N2 -146.39(19) .
Cl1 Pd1 P1 N2 -86.0(5) .
Cl2 Pd1 P1 N2 42.60(19) .
Li1 Pd1 P1 N2 27.9(3) .
P2 Pd1 P1 N5 112.67(18) .
Cl1 Pd1 P1 N5 173.0(5) .
Cl2 Pd1 P1 N5 -58.34(18) .
Li1 Pd1 P1 N5 -73.1(3) .
P2 Pd1 P1 C24 -18.9(2) .
Cl1 Pd1 P1 C24 41.4(6) .
Cl2 Pd1 P1 C24 170.1(2) .
Li1 Pd1 P1 C24 155.3(3) .
N5 P1 N2 C3 16.1(3) .
C24 P1 N2 C3 135.8(4) .
Pd1 P1 N2 C3 -98.7(3) .
N5 P1 N2 C6 -154.2(4) .
C24 P1 N2 C6 -34.5(5) .
Pd1 P1 N2 C6 91.0(4) .
C6 N2 C3 C4 158.1(4) .
P1 N2 C3 C4 -12.8(5) .
C6 N2 C3 C22 -27.5(7) .
P1 N2 C3 C22 161.6(4) .
N2 C3 C4 N5 0.9(6) .
C22 C3 C4 N5 -172.8(5) .
N2 C3 C4 C23 176.3(5) .
C22 C3 C4 C23 2.6(9) .
C3 C4 N5 C14 -167.7(4) .
C23 C4 N5 C14 16.5(7) .
C3 C4 N5 P1 11.3(5) .
C23 C4 N5 P1 -164.6(4) .
N2 P1 N5 C4 -15.6(4) .
C24 P1 N5 C4 -130.6(4) .
Pd1 P1 N5 C4 102.6(3) .
N2 P1 N5 C14 163.3(4) .
C24 P1 N5 C14 48.3(5) .
Pd1 P1 N5 C14 -78.5(4) .
C3 N2 C6 C11 -62.1(6) .
P1 N2 C6 C11 107.4(5) .
C3 N2 C6 C7 114.8(6) .
P1 N2 C6 C7 -75.7(6) .
C11 C6 C7 C8 -2.2(8) .
N2 C6 C7 C8 -179.0(5) .
C11 C6 C7 C13 177.3(5) .
N2 C6 C7 C13 0.4(8) .
C6 C7 C8 C9 1.0(8) .
C13 C7 C8 C9 -178.4(5) .
C7 C8 C9 C10 0.1(9) .
C8 C9 C10 C11 -0.2(9) .
C9 C10 C11 C6 -0.9(8) .
C9 C10 C11 C12 179.1(5) .
C7 C6 C11 C10 2.1(8) .
N2 C6 C11 C10 179.0(5) .
C7 C6 C11 C12 -177.9(5) .
N2 C6 C11 C12 -1.1(8) .
C4 N5 C14 C15 84.0(6) .
P1 N5 C14 C15 -94.8(6) .
C4 N5 C14 C19 -92.7(6) .
P1 N5 C14 C19 88.5(6) .
C19 C14 C15 C16 -3.8(8) .
N5 C14 C15 C16 179.5(5) .
C19 C14 C15 C21 175.0(5) .
N5 C14 C15 C21 -1.7(8) .
C14 C15 C16 C17 2.0(9) .
C21 C15 C16 C17 -176.8(6) .
C15 C16 C17 C18 0.1(10) .
C16 C17 C18 C19 -0.5(10) .
C17 C18 C19 C14 -1.3(10) .
C17 C18 C19 C20 178.7(6) .
C15 C14 C19 C18 3.5(9) .
N5 C14 C19 C18 -179.9(5) .
C15 C14 C19 C20 -176.5(6) .
N5 C14 C19 C20 0.1(9) .
N2 P1 C24 C26 -34.0(6) .
N5 P1 C24 C26 67.7(6) .
Pd1 P1 C24 C26 -163.6(4) .
N2 P1 C24 C25 136.1(4) .
N5 P1 C24 C25 -122.3(5) .
Pd1 P1 C24 C25 6.4(5) .
C26 C24 C25 P2 -175.0(4) .
P1 C24 C25 P2 14.2(6) .
C25 C24 C26 N26 -3(11) .
P1 C24 C26 N26 168(11) .
C24 C26 N26 Li1 -41(12) 1_455
C24 C25 P2 C27 89.2(4) .
C24 C25 P2 C33 -157.3(4) .
C24 C25 P2 Pd1 -28.7(5) .
P1 Pd1 P2 C27 -91.15(19) .
Cl1 Pd1 P2 C27 94.03(19) .
Cl2 Pd1 P2 C27 -18.2(4) .
Li1 Pd1 P2 C27 94.7(3) .
P1 Pd1 P2 C33 146.8(2) .
Cl1 Pd1 P2 C33 -28.0(2) .
Cl2 Pd1 P2 C33 -140.3(3) .
Li1 Pd1 P2 C33 -27.3(4) .
P1 Pd1 P2 C25 26.2(2) .
Cl1 Pd1 P2 C25 -148.6(2) .
Cl2 Pd1 P2 C25 99.1(4) .
Li1 Pd1 P2 C25 -147.9(4) .
C33 P2 C27 C28 -111.1(5) .
C25 P2 C27 C28 1.6(6) .
Pd1 P2 C27 C28 119.7(5) .
C33 P2 C27 C32 70.3(5) .
C25 P2 C27 C32 -177.1(4) .
Pd1 P2 C27 C32 -59.0(5) .
C32 C27 C28 C29 -2.3(9) .
P2 C27 C28 C29 179.1(5) .
C27 C28 C29 C30 0.3(9) .
C28 C29 C30 C31 1.6(9) .
C29 C30 C31 C32 -1.5(10) .
C30 C31 C32 C27 -0.5(9) .
C28 C27 C32 C31 2.3(9) .
P2 C27 C32 C31 -178.9(5) .
C27 P2 C33 C38 174.8(4) .
C25 P2 C33 C38 60.4(5) .
Pd1 P2 C33 C38 -62.1(5) .
C27 P2 C33 C34 -4.7(5) .
C25 P2 C33 C34 -119.1(5) .
Pd1 P2 C33 C34 118.4(4) .
C38 C33 C34 C35 0.0(8) .
P2 C33 C34 C35 179.4(4) .
C33 C34 C35 C36 -1.1(8) .
C34 C35 C36 C37 1.6(9) .
C35 C36 C37 C38 -1.0(10) .
C36 C37 C38 C33 -0.2(9) .
C34 C33 C38 C37 0.7(8) .
P2 C33 C38 C37 -178.8(5) .
Li1 N1A C1A C2A 171(100) .
C1A N1A Li1 N26 157(3) 1_655
C1A N1A Li1 Cl1 36(4) .
C1A N1A Li1 Cl2 -67(4) .
C1A N1A Li1 Pd1 -16(4) .
Pd1 Cl1 Li1 N26 137.8(4) 1_655
Pd1 Cl1 Li1 N1A -100.0(4) .
Pd1 Cl1 Li1 Cl2 9.8(3) .
Pd1 Cl2 Li1 N26 -126.6(5) 1_655
Pd1 Cl2 Li1 N1A 104.1(4) .
Pd1 Cl2 Li1 Cl1 -9.8(3) .
P2 Pd1 Li1 N26 -71.2(8) 1_655
P1 Pd1 Li1 N26 117.3(6) 1_655
Cl1 Pd1 Li1 N26 -70.3(6) 1_655
Cl2 Pd1 Li1 N26 96.7(7) 1_655
P2 Pd1 Li1 N1A 98.9(4) .
P1 Pd1 Li1 N1A -72.6(5) .
Cl1 Pd1 Li1 N1A 99.8(5) .
Cl2 Pd1 Li1 N1A -93.2(5) .
P2 Pd1 Li1 Cl1 -1.0(4) .
P1 Pd1 Li1 Cl1 -172.41(9) .
Cl2 Pd1 Li1 Cl1 167.0(4) .
P2 Pd1 Li1 Cl2 -167.97(9) .
P1 Pd1 Li1 Cl2 20.6(4) .
Cl1 Pd1 Li1 Cl2 -167.0(4) .
