#------------------------------------------------------------------------------
#$Date: 2022-09-22 11:50:44 +0300 (Thu, 22 Sep 2022) $
#$Revision: 278067 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/58/8105824.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_8105824
loop_
_publ_author_name
'Bao, Zhen'
'Lin, Ping'
_publ_section_title
;
 The crystal structure of
 dichlorido(1,3-bis(2,6-diisopropyl-phenyl)-1H-3λ4-imidazol-2-yl)(3-phenyl-pyridine-\kN)palladium(IV),
 C38H45N3Cl2Pd
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              697
_journal_page_last               699
_journal_paper_doi               10.1515/ncrs-2019-0050
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C38 H45 Cl2 N3 Pd'
_chemical_formula_sum            'C38 H45 Cl2 N3 Pd'
_chemical_formula_weight         721.07
_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   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 115.396(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.8249(8)
_cell_length_b                   16.0552(9)
_cell_length_c                   20.5611(10)
_cell_measurement_reflns_used    5869
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      2.18
_cell_volume                     3824.5(4)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      173.15
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II area-detector diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            31228
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         1.758
_exptl_absorpt_coefficient_mu    0.653
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       block
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     405
_refine_ls_number_reflns         7483
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0471P)²+1.1529P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0879
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6525
_reflns_number_total             7483
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2019-0050_suppl.cif
_cod_data_source_block           3
_cod_database_code               8105824
_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   0.881
_shelx_estimated_absorpt_t_min   0.828
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C13(H13), C22(H22), C25(H25)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C6(H6), C7(H7), C8(H8), C18(H18), C19(H19), C20(H20),
 C28(H28), C29(H29), C30(H30), C32(H32), C34(H34), C35(H35), C36(H36), C37(H37),
  C38(H38)
2.c Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C15(H15A,H15B,
 H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,
 H27B,H27C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.39119(2) 0.34061(2) 0.59835(2) 0.01654(7) Uani 1 1 d . . . . .
Cl1 Cl 0.39152(5) 0.26321(3) 0.50424(3) 0.02117(13) Uani 1 1 d . . . . .
Cl2 Cl 0.40178(6) 0.41986(4) 0.69445(3) 0.03110(15) Uani 1 1 d . . . . .
N1 N 0.31500(16) 0.19104(12) 0.65283(10) 0.0188(4) Uani 1 1 d . . . . .
N2 N 0.49940(16) 0.18828(12) 0.68819(10) 0.0173(4) Uani 1 1 d . . . . .
N3 N 0.36909(16) 0.44886(12) 0.53663(11) 0.0201(4) Uani 1 1 d . . . . .
C1 C 0.40344(19) 0.23533(14) 0.65041(11) 0.0172(4) Uani 1 1 d . . . . .
C2 C 0.3558(2) 0.11707(14) 0.69078(12) 0.0216(5) Uani 1 1 d . . . . .
H2 H 0.310731 0.075592 0.699752 0.026 Uiso 1 1 calc R . . . .
C3 C 0.4698(2) 0.11529(14) 0.71217(12) 0.0209(5) Uani 1 1 d . . . . .
H3 H 0.521048 0.072149 0.738808 0.025 Uiso 1 1 calc R . . . .
C4 C 0.1947(2) 0.21511(15) 0.62300(13) 0.0232(5) Uani 1 1 d . . . . .
C5 C 0.1545(2) 0.25613(16) 0.66792(14) 0.0278(5) Uani 1 1 d . . . . .
C6 C 0.0366(3) 0.2748(2) 0.63795(17) 0.0442(8) Uani 1 1 d . . . . .
H6 H 0.006001 0.303640 0.666224 0.053 Uiso 1 1 calc R . . . .
C7 C -0.0360(3) 0.2525(3) 0.56859(18) 0.0574(10) Uani 1 1 d . . . . .
H7 H -0.115808 0.265709 0.549631 0.069 Uiso 1 1 calc R . . . .
C8 C 0.0070(3) 0.2109(2) 0.52633(16) 0.0506(9) Uani 1 1 d . . . . .
H8 H -0.044295 0.195749 0.478566 0.061 Uiso 1 1 calc R . . . .
C9 C 0.1228(2) 0.19079(19) 0.55185(14) 0.0319(6) Uani 1 1 d . . . . .
C10 C 0.1688(2) 0.14152(18) 0.50651(14) 0.0337(6) Uani 1 1 d . . . . .
H10 H 0.253916 0.151447 0.526965 0.040 Uiso 1 1 calc R . . . .
C11 C 0.1165(3) 0.1704(2) 0.42766(16) 0.0452(8) Uani 1 1 d . . . . .
H11A H 0.036521 0.150996 0.403151 0.068 Uiso 1 1 calc GR . . . .
H11B H 0.161529 0.147363 0.403601 0.068 Uiso 1 1 calc GR . . . .
H11C H 0.118132 0.231406 0.425954 0.068 Uiso 1 1 calc GR . . . .
C12 C 0.1505(3) 0.0482(2) 0.51054(19) 0.0527(9) Uani 1 1 d . . . . .
H12A H 0.184787 0.030492 0.561025 0.079 Uiso 1 1 calc GR . . . .
H12B H 0.187422 0.018126 0.484512 0.079 Uiso 1 1 calc GR . . . .
H12C H 0.067660 0.036003 0.488658 0.079 Uiso 1 1 calc GR . . . .
C13 C 0.2323(2) 0.27557(16) 0.74613(14) 0.0287(6) Uani 1 1 d . . . . .
H13 H 0.313824 0.276109 0.752016 0.034 Uiso 1 1 calc R . . . .
C14 C 0.2071(3) 0.36034(18) 0.77012(18) 0.0451(8) Uani 1 1 d . . . . .
H14A H 0.132460 0.358365 0.772498 0.068 Uiso 1 1 calc GR . . . .
H14B H 0.204810 0.403049 0.735474 0.068 Uiso 1 1 calc GR . . . .
H14C H 0.267952 0.373949 0.817755 0.068 Uiso 1 1 calc GR . . . .
C15 C 0.2219(3) 0.20750(17) 0.79504(14) 0.0325(6) Uani 1 1 d . . . . .
H15A H 0.143020 0.206604 0.791059 0.049 Uiso 1 1 calc GR . . . .
H15B H 0.276172 0.218917 0.845021 0.049 Uiso 1 1 calc GR . . . .
H15C H 0.240017 0.153344 0.780383 0.049 Uiso 1 1 calc GR . . . .
C16 C 0.61764(19) 0.21177(14) 0.70633(12) 0.0189(5) Uani 1 1 d . . . . .
C17 C 0.6763(2) 0.25878(15) 0.76902(13) 0.0232(5) Uani 1 1 d . . . . .
C18 C 0.7925(2) 0.27553(16) 0.78841(14) 0.0297(6) Uani 1 1 d . . . . .
H18 H 0.835743 0.305958 0.831230 0.036 Uiso 1 1 calc R . . . .
C19 C 0.8459(2) 0.24860(17) 0.74637(16) 0.0348(6) Uani 1 1 d . . . . .
H19 H 0.924635 0.262067 0.759930 0.042 Uiso 1 1 calc R . . . .
C20 C 0.7865(2) 0.20263(16) 0.68527(15) 0.0300(6) Uani 1 1 d . . . . .
H20 H 0.825175 0.184816 0.657340 0.036 Uiso 1 1 calc R . . . .
C21 C 0.6699(2) 0.18117(15) 0.66288(13) 0.0226(5) Uani 1 1 d . . . . .
C22 C 0.6085(2) 0.12357(15) 0.59941(14) 0.0266(5) Uani 1 1 d . . . . .
H22 H 0.523448 0.129994 0.583280 0.032 Uiso 1 1 calc R . . . .
C23 C 0.6360(3) 0.14438(19) 0.53585(16) 0.0388(7) Uani 1 1 d . . . . .
H23A H 0.622865 0.203878 0.524701 0.058 Uiso 1 1 calc GR . . . .
H23B H 0.585840 0.111707 0.493755 0.058 Uiso 1 1 calc GR . . . .
H23C H 0.716875 0.130873 0.548364 0.058 Uiso 1 1 calc GR . . . .
C24 C 0.6411(2) 0.03294(16) 0.62337(16) 0.0353(6) Uani 1 1 d . . . . .
H24A H 0.725039 0.026339 0.642721 0.053 Uiso 1 1 calc GR . . . .
H24B H 0.603454 -0.004224 0.582003 0.053 Uiso 1 1 calc GR . . . .
H24C H 0.615708 0.018855 0.660684 0.053 Uiso 1 1 calc GR . . . .
C25 C 0.6178(2) 0.28740(17) 0.81550(14) 0.0316(6) Uani 1 1 d . . . . .
H25 H 0.532804 0.290157 0.784435 0.038 Uiso 1 1 calc R . . . .
C26 C 0.6578(2) 0.37383(18) 0.84868(15) 0.0354(6) Uani 1 1 d . . . . .
H26A H 0.737945 0.370612 0.885115 0.053 Uiso 1 1 calc GR . . . .
H26B H 0.608466 0.392975 0.871223 0.053 Uiso 1 1 calc GR . . . .
H26C H 0.652456 0.413120 0.810906 0.053 Uiso 1 1 calc GR . . . .
C27 C 0.6384(4) 0.2243(2) 0.87517(17) 0.0563(10) Uani 1 1 d . . . . .
H27A H 0.610173 0.169542 0.853883 0.085 Uiso 1 1 calc GR . . . .
H27B H 0.596983 0.241935 0.903339 0.085 Uiso 1 1 calc GR . . . .
H27C H 0.721173 0.220967 0.906676 0.085 Uiso 1 1 calc GR . . . .
C28 C 0.43413(19) 0.51750(14) 0.56236(13) 0.0207(5) Uani 1 1 d . . . . .
H28 H 0.487610 0.519367 0.611662 0.025 Uiso 1 1 calc R . . . .
C29 C 0.4251(2) 0.58555(15) 0.51875(13) 0.0227(5) Uani 1 1 d . . . . .
H29 H 0.473259 0.632755 0.537828 0.027 Uiso 1 1 calc R . . . .
C30 C 0.3456(2) 0.58439(14) 0.44738(13) 0.0231(5) Uani 1 1 d . . . . .
H30 H 0.339118 0.630481 0.416911 0.028 Uiso 1 1 calc R . . . .
C31 C 0.2749(2) 0.51484(14) 0.42059(13) 0.0212(5) Uani 1 1 d . . . . .
C32 C 0.29128(19) 0.44853(14) 0.46747(12) 0.0200(5) Uani 1 1 d . . . . .
H32 H 0.244793 0.400292 0.449540 0.024 Uiso 1 1 calc R . . . .
C33 C 0.1863(2) 0.50770(15) 0.34503(13) 0.0240(5) Uani 1 1 d . . . . .
C34 C 0.2096(2) 0.53182(15) 0.28702(14) 0.0271(5) Uani 1 1 d . . . . .
H34 H 0.281593 0.556597 0.295669 0.032 Uiso 1 1 calc R . . . .
C35 C 0.1272(2) 0.51943(17) 0.21699(14) 0.0341(6) Uani 1 1 d . . . . .
H35 H 0.143498 0.535501 0.177859 0.041 Uiso 1 1 calc R . . . .
C36 C 0.0218(2) 0.48409(17) 0.20346(15) 0.0380(7) Uani 1 1 d . . . . .
H36 H -0.033402 0.475003 0.155286 0.046 Uiso 1 1 calc R . . . .
C37 C -0.0032(2) 0.46186(17) 0.26034(16) 0.0366(6) Uani 1 1 d . . . . .
H37 H -0.076374 0.438827 0.251262 0.044 Uiso 1 1 calc R . . . .
C38 C 0.0789(2) 0.47333(15) 0.33053(14) 0.0290(6) Uani 1 1 d . . . . .
H38 H 0.061599 0.457495 0.369339 0.035 Uiso 1 1 calc R . . . .
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'
N N 0.0061 0.0033 '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
Cl1 Pd1 Cl2 176.73(2) . .
N3 Pd1 Cl1 89.27(5) . .
N3 Pd1 Cl2 90.24(5) . .
C1 Pd1 Cl1 88.00(6) . .
C1 Pd1 Cl2 92.65(6) . .
C1 Pd1 N3 176.03(8) . .
C1 N1 C2 110.37(19) . .
C1 N1 C4 126.89(19) . .
C2 N1 C4 122.72(19) . .
C1 N2 C3 110.63(18) . .
C1 N2 C16 126.21(18) . .
C3 N2 C16 123.02(19) . .
C28 N3 Pd1 122.70(16) . .
C32 N3 Pd1 118.93(15) . .
C32 N3 C28 118.3(2) . .
N1 C1 Pd1 126.58(16) . .
N1 C1 N2 104.63(18) . .
N2 C1 Pd1 128.70(16) . .
N1 C2 H2 126.3 . .
C3 C2 N1 107.3(2) . .
C3 C2 H2 126.3 . .
N2 C3 H3 126.5 . .
C2 C3 N2 107.0(2) . .
C2 C3 H3 126.5 . .
C5 C4 N1 118.2(2) . .
C5 C4 C9 123.6(2) . .
C9 C4 N1 118.0(2) . .
C4 C5 C6 116.4(3) . .
C4 C5 C13 122.4(2) . .
C6 C5 C13 121.2(2) . .
C5 C6 H6 119.2 . .
C7 C6 C5 121.6(3) . .
C7 C6 H6 119.2 . .
C6 C7 H7 119.9 . .
C6 C7 C8 120.1(3) . .
C8 C7 H7 119.9 . .
C7 C8 H8 119.1 . .
C7 C8 C9 121.7(3) . .
C9 C8 H8 119.1 . .
C4 C9 C10 121.9(2) . .
C8 C9 C4 116.5(3) . .
C8 C9 C10 121.6(3) . .
C9 C10 H10 107.4 . .
C9 C10 C11 112.4(2) . .
C9 C10 C12 111.6(2) . .
C11 C10 H10 107.4 . .
C12 C10 H10 107.4 . .
C12 C10 C11 110.3(3) . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11B 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12B 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C5 C13 H13 107.9 . .
C5 C13 C14 113.0(2) . .
C5 C13 C15 110.3(2) . .
C14 C13 H13 107.9 . .
C14 C13 C15 109.5(2) . .
C15 C13 H13 107.9 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15B 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C17 C16 N2 117.8(2) . .
C17 C16 C21 123.7(2) . .
C21 C16 N2 118.3(2) . .
C16 C17 C25 121.8(2) . .
C18 C17 C16 116.9(2) . .
C18 C17 C25 121.2(2) . .
C17 C18 H18 119.5 . .
C19 C18 C17 121.1(3) . .
C19 C18 H18 119.5 . .
C18 C19 H19 119.6 . .
C20 C19 C18 120.7(2) . .
C20 C19 H19 119.6 . .
C19 C20 H20 119.1 . .
C19 C20 C21 121.8(2) . .
C21 C20 H20 119.1 . .
C16 C21 C22 123.0(2) . .
C20 C21 C16 115.7(2) . .
C20 C21 C22 121.2(2) . .
C21 C22 H22 108.2 . .
C21 C22 C23 112.2(2) . .
C21 C22 C24 109.4(2) . .
C23 C22 H22 108.2 . .
C23 C22 C24 110.5(2) . .
C24 C22 H22 108.2 . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C17 C25 H25 108.0 . .
C17 C25 C26 113.1(2) . .
C17 C25 C27 110.1(2) . .
C26 C25 H25 108.0 . .
C27 C25 H25 108.0 . .
C27 C25 C26 109.5(2) . .
C25 C26 H26A 109.5 . .
C25 C26 H26B 109.5 . .
C25 C26 H26C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
N3 C28 H28 119.2 . .
N3 C28 C29 121.7(2) . .
C29 C28 H28 119.2 . .
C28 C29 H29 120.2 . .
C30 C29 C28 119.7(2) . .
C30 C29 H29 120.2 . .
C29 C30 H30 120.4 . .
C29 C30 C31 119.3(2) . .
C31 C30 H30 120.4 . .
C30 C31 C33 123.5(2) . .
C32 C31 C30 117.4(2) . .
C32 C31 C33 119.1(2) . .
N3 C32 C31 123.7(2) . .
N3 C32 H32 118.2 . .
C31 C32 H32 118.2 . .
C34 C33 C31 121.5(2) . .
C38 C33 C31 119.8(2) . .
C38 C33 C34 118.6(2) . .
C33 C34 H34 120.1 . .
C35 C34 C33 119.9(2) . .
C35 C34 H34 120.1 . .
C34 C35 H35 119.6 . .
C36 C35 C34 120.8(3) . .
C36 C35 H35 119.6 . .
C35 C36 H36 120.1 . .
C35 C36 C37 119.8(3) . .
C37 C36 H36 120.1 . .
C36 C37 H37 120.1 . .
C36 C37 C38 119.8(3) . .
C38 C37 H37 120.1 . .
C33 C38 H38 119.5 . .
C37 C38 C33 121.0(2) . .
C37 C38 H38 119.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 Cl1 2.3011(6) .
Pd1 Cl2 2.3046(6) .
Pd1 N3 2.0982(19) .
Pd1 C1 1.971(2) .
N1 C1 1.358(3) .
N1 C2 1.394(3) .
N1 C4 1.448(3) .
N2 C1 1.367(3) .
N2 C3 1.386(3) .
N2 C16 1.448(3) .
N3 C28 1.346(3) .
N3 C32 1.342(3) .
C2 H2 0.9500 .
C2 C3 1.335(3) .
C3 H3 0.9500 .
C4 C5 1.400(3) .
C4 C9 1.409(3) .
C5 C6 1.399(4) .
C5 C13 1.517(4) .
C6 H6 0.9500 .
C6 C7 1.375(5) .
C7 H7 0.9500 .
C7 C8 1.384(5) .
C8 H8 0.9500 .
C8 C9 1.385(4) .
C9 C10 1.521(4) .
C10 H10 1.0000 .
C10 C11 1.537(4) .
C10 C12 1.524(4) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 H13 1.0000 .
C13 C14 1.528(4) .
C13 C15 1.529(4) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.402(3) .
C16 C21 1.415(3) .
C17 C18 1.394(3) .
C17 C25 1.518(3) .
C18 H18 0.9500 .
C18 C19 1.382(4) .
C19 H19 0.9500 .
C19 C20 1.372(4) .
C20 H20 0.9500 .
C20 C21 1.406(3) .
C21 C22 1.515(4) .
C22 H22 1.0000 .
C22 C23 1.529(4) .
C22 C24 1.536(4) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25 1.0000 .
C25 C26 1.534(4) .
C25 C27 1.524(4) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28 0.9500 .
C28 C29 1.386(3) .
C29 H29 0.9500 .
C29 C30 1.382(4) .
C30 H30 0.9500 .
C30 C31 1.394(3) .
C31 C32 1.390(3) .
C31 C33 1.485(3) .
C32 H32 0.9500 .
C33 C34 1.402(3) .
C33 C38 1.392(3) .
C34 H34 0.9500 .
C34 C35 1.387(4) .
C35 H35 0.9500 .
C35 C36 1.379(4) .
C36 H36 0.9500 .
C36 C37 1.386(4) .
C37 H37 0.9500 .
C37 C38 1.386(4) .
C38 H38 0.9500 .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.000 0.000 0.000 200.2 0.0
2 0.000 0.500 0.500 200.2 0.0
3 0.391 0.025 0.537 7.2 0.0
4 0.391 0.475 0.037 7.2 0.0
5 0.609 -0.025 0.463 7.2 0.0
6 0.609 0.525 0.963 7.2 0.0
