#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/16/2211618.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2211618
loop_
_publ_author_name
'Hoong-Kun Fun'
'Suchada Chantrapromma'
'Zhong-Lin Lu'
'Alexei A. Nevero'
'R. Stan Brown'
_publ_section_title
Chloro[2-(dimethylamino)benzyl-κ²C¹,N][4-(dimethylamino)pyridine-κN¹]palladium(II)
_journal_coeditor_code           SJ2150
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3225
_journal_page_last               m3227
_journal_paper_doi               10.1107/S1600536806045119
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pd (C9 H12 N) Cl (C7 H10 N2)]'
_chemical_formula_moiety         'C16 H22 Cl N3 Pd'
_chemical_formula_sum            'C16 H22 Cl N3 Pd'
_chemical_formula_weight         398.24
_chemical_name_systematic
Chloro[2-(dimethylamino)benzyl-κ²C¹,N][4-(dimethylamino)pyridine-\kN¹]palladium(II)
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.9070(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   15.3217(2)
_cell_length_b                   20.5634(2)
_cell_length_c                   17.1800(2)
_cell_measurement_reflns_used    10570
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      29.00
_cell_measurement_theta_min      1.50
_cell_volume                     4909.40(11)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and PLATON (Spek, 2003)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1998)'
_diffrn_ambient_temperature      297(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD area-detector'
_diffrn_measurement_method       ω
_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  0.0723
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            100404
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.00
_diffrn_reflns_theta_min         1.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.294
_exptl_absorpt_correction_T_max  0.9183
_exptl_absorpt_correction_T_min  0.7371
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.280
_refine_diff_density_min         -0.896
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         13045
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0360
_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)+(0.018P)²+9.9822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                10570
_reflns_number_total             13045
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            sj2150.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        4909.40(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2211618
_cod_database_fobs_code          2211618
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Pd Pd1A 0.190643(17) 0.716937(10) 0.682258(14) 0.01365(5) Uani d . 1
Cl Cl1A 0.27150(6) 0.61631(3) 0.75125(5) 0.01913(15) Uani d . 1
N N1A 0.28729(18) 0.77418(12) 0.78040(16) 0.0156(5) Uani d . 1
N N2A 0.09257(18) 0.66646(11) 0.58174(15) 0.0145(5) Uani d . 1
N N3A -0.09539(18) 0.54035(11) 0.39496(16) 0.0153(5) Uani d . 1
C C1A 0.1373(2) 0.80227(14) 0.6299(2) 0.0165(6) Uani d . 1
C C2A 0.1770(2) 0.85517(15) 0.6858(2) 0.0181(6) Uani d . 1
C C3A 0.1528(2) 0.91912(15) 0.6577(2) 0.0225(7) Uani d . 1
H H3AA 0.1823 0.9536 0.6945 0.027 Uiso calc R 1
C C4A 0.0848(3) 0.93120(16) 0.5751(2) 0.0263(8) Uani d . 1
H H4AA 0.0670 0.9737 0.5567 0.032 Uiso calc R 1
C C5A 0.0435(3) 0.87982(16) 0.5199(2) 0.0251(7) Uani d . 1
H H5AA -0.0022 0.8879 0.4643 0.030 Uiso calc R 1
C C6A 0.0697(2) 0.81612(15) 0.5467(2) 0.0198(6) Uani d . 1
H H6AA 0.0417 0.7821 0.5086 0.024 Uiso calc R 1
C C7A 0.2399(2) 0.83852(14) 0.7767(2) 0.0185(6) Uani d . 1
H H7AA 0.2017 0.8365 0.8095 0.022 Uiso calc R 1
H H7AB 0.2885 0.8719 0.8016 0.022 Uiso calc R 1
C C8A 0.3203(3) 0.74785(16) 0.8687(2) 0.0255(7) Uani d . 1
H H8AA 0.3615 0.7790 0.9091 0.038 Uiso calc R 1
H H8AB 0.3553 0.7082 0.8734 0.038 Uiso calc R 1
H H8AC 0.2656 0.7393 0.8807 0.038 Uiso calc R 1
C C9A 0.3717(2) 0.78229(15) 0.7601(2) 0.0205(6) Uani d . 1
H H9AA 0.4198 0.8079 0.8041 0.031 Uiso calc R 1
H H9AB 0.3521 0.8039 0.7058 0.031 Uiso calc R 1
H H9AC 0.3978 0.7404 0.7574 0.031 Uiso calc R 1
C C10A 0.0170(2) 0.63866(14) 0.58954(19) 0.0159(6) Uani d . 1
H H10A 0.0085 0.6471 0.6391 0.019 Uiso calc R 1
C C11A -0.0482(2) 0.59853(13) 0.52875(19) 0.0150(6) Uani d . 1
H H11A -0.1003 0.5819 0.5368 0.018 Uiso calc R 1
C C12A -0.0359(2) 0.58255(13) 0.45379(19) 0.0139(6) Uani d . 1
C C13A 0.0414(2) 0.61389(13) 0.44456(19) 0.0148(6) Uani d . 1
H H13A 0.0516 0.6070 0.3955 0.018 Uiso calc R 1
C C14A 0.1015(2) 0.65462(14) 0.50812(19) 0.0159(6) Uani d . 1
H H14A 0.1511 0.6751 0.4999 0.019 Uiso calc R 1
C C15A -0.1774(2) 0.51245(14) 0.4057(2) 0.0186(6) Uani d . 1
H H15A -0.1551 0.4911 0.4603 0.028 Uiso calc R 1
H H15B -0.2093 0.4815 0.3608 0.028 Uiso calc R 1
H H15C -0.2215 0.5464 0.4029 0.028 Uiso calc R 1
C C16A -0.0801(2) 0.52285(15) 0.3193(2) 0.0201(7) Uani d . 1
H H16A -0.0146 0.5093 0.3367 0.030 Uiso calc R 1
H H16B -0.0931 0.5598 0.2820 0.030 Uiso calc R 1
H H16C -0.1225 0.4879 0.2895 0.030 Uiso calc R 1
Pd Pd1B 0.066604(17) 0.279882(11) 0.243404(14) 0.01449(5) Uani d . 1
Cl Cl1B -0.03499(6) 0.19058(4) 0.16373(5) 0.02557(17) Uani d . 1
N N1B 0.16109(19) 0.22226(12) 0.34263(16) 0.0170(5) Uani d . 1
N N2B -0.02102(19) 0.34143(12) 0.15216(16) 0.0180(5) Uani d . 1
N N3B -0.2042(2) 0.46501(13) -0.04101(18) 0.0238(6) Uani d . 1
C C1B 0.1476(2) 0.35190(14) 0.31482(19) 0.0155(6) Uani d . 1
C C2B 0.2297(2) 0.33139(15) 0.3864(2) 0.0181(6) Uani d . 1
C C3B 0.2905(2) 0.37473(16) 0.4476(2) 0.0214(7) Uani d . 1
H H3BA 0.3426 0.3597 0.4959 0.026 Uiso calc R 1
C C4B 0.2714(3) 0.44112(16) 0.4349(2) 0.0252(7) Uani d . 1
H H4BA 0.3113 0.4707 0.4750 0.030 Uiso calc R 1
C C5B 0.1939(3) 0.46318(15) 0.3633(2) 0.0231(7) Uani d . 1
H H5BA 0.1829 0.5076 0.3543 0.028 Uiso calc R 1
C C6B 0.1316(2) 0.41879(14) 0.3039(2) 0.0183(6) Uani d . 1
H H6BA 0.0786 0.4342 0.2565 0.022 Uiso calc R 1
C C7B 0.2523(2) 0.25946(15) 0.3902(2) 0.0226(7) Uani d . 1
H H7BA 0.2969 0.2514 0.3646 0.027 Uiso calc R 1
H H7BB 0.2823 0.2452 0.4495 0.027 Uiso calc R 1
C C8B 0.1851(3) 0.15952(15) 0.3133(2) 0.0260(7) Uani d . 1
H H8BA 0.2318 0.1366 0.3616 0.039 Uiso calc R 1
H H8BB 0.2111 0.1678 0.2723 0.039 Uiso calc R 1
H H8BC 0.1279 0.1336 0.2871 0.039 Uiso calc R 1
C C9B 0.1142(3) 0.20872(15) 0.4005(2) 0.0225(7) Uani d . 1
H H9BA 0.1552 0.1814 0.4468 0.034 Uiso calc R 1
H H9BB 0.0540 0.1871 0.3691 0.034 Uiso calc R 1
H H9BC 0.1030 0.2489 0.4233 0.034 Uiso calc R 1
C C10B 0.0005(2) 0.36192(15) 0.0876(2) 0.0209(7) Uani d . 1
H H10B 0.0580 0.3480 0.0871 0.025 Uiso calc R 1
C C11B -0.0577(2) 0.40217(15) 0.0228(2) 0.0224(7) Uani d . 1
H H11B -0.0395 0.4145 -0.0203 0.027 Uiso calc R 1
C C12B -0.1454(2) 0.42482(14) 0.0217(2) 0.0180(6) Uani d . 1
C C13B -0.1678(2) 0.40287(15) 0.0891(2) 0.0201(7) Uani d . 1
H H13B -0.2247 0.4158 0.0916 0.024 Uiso calc R 1
C C14B -0.1048(2) 0.36228(15) 0.1510(2) 0.0188(6) Uani d . 1
H H14B -0.1212 0.3484 0.1946 0.023 Uiso calc R 1
C C15B -0.1751(3) 0.48966(17) -0.1061(2) 0.0307(8) Uani d . 1
H H15D -0.1127 0.5094 -0.0787 0.046 Uiso calc R 1
H H15E -0.2209 0.5214 -0.1408 0.046 Uiso calc R 1
H H15F -0.1726 0.4544 -0.1417 0.046 Uiso calc R 1
C C16B -0.2975(3) 0.48400(16) -0.0444(2) 0.0304(8) Uani d . 1
H H16D -0.3338 0.4458 -0.0452 0.046 Uiso calc R 1
H H16E -0.3320 0.5090 -0.0954 0.046 Uiso calc R 1
H H16F -0.2881 0.5097 0.0051 0.046 Uiso calc R 1
Pd Pd1C 0.218745(17) 0.231212(10) 0.073454(14) 0.01361(5) Uani d . 1
Cl Cl1C 0.30821(6) 0.14343(4) 0.16581(5) 0.02005(15) Uani d . 1
N N1C 0.11053(19) 0.17102(12) -0.01014(16) 0.0165(5) Uani d . 1
N N2C 0.31162(18) 0.29897(12) 0.15135(16) 0.0152(5) Uani d . 1
N N3C 0.4618(2) 0.46578(12) 0.27831(17) 0.0187(6) Uani d . 1
C C1C 0.1459(2) 0.29885(15) -0.01337(19) 0.0178(6) Uani d . 1
C C2C 0.0544(2) 0.27815(14) -0.07051(19) 0.0166(6) Uani d . 1
C C3C -0.0044(2) 0.31733(15) -0.1383(2) 0.0187(6) Uani d . 1
H H3CA -0.0647 0.3026 -0.1764 0.022 Uiso calc R 1
C C4C 0.0273(2) 0.37860(15) -0.1488(2) 0.0215(7) Uani d . 1
H H4CA -0.0123 0.4055 -0.1932 0.026 Uiso calc R 1
C C5C 0.1186(3) 0.39952(15) -0.0926(2) 0.0218(7) Uani d . 1
H H5CA 0.1403 0.4404 -0.0997 0.026 Uiso calc R 1
C C6C 0.1777(2) 0.35932(15) -0.0256(2) 0.0199(6) Uani d . 1
H H6CA 0.2390 0.3734 0.0113 0.024 Uiso calc R 1
C C7C 0.0232(2) 0.21290(15) -0.0524(2) 0.0188(6) Uani d . 1
H H7CA -0.0094 0.2178 -0.0151 0.023 Uiso calc R 1
H H7CB -0.0212 0.1929 -0.1056 0.023 Uiso calc R 1
C C8C 0.1406(2) 0.14436(15) -0.0752(2) 0.0215(7) Uani d . 1
H H8CA 0.0900 0.1177 -0.1150 0.032 Uiso calc R 1
H H8CB 0.1976 0.1186 -0.0473 0.032 Uiso calc R 1
H H8CC 0.1536 0.1795 -0.1056 0.032 Uiso calc R 1
C C9C 0.0850(2) 0.11620(14) 0.0327(2) 0.0217(7) Uani d . 1
H H9CA 0.0310 0.0931 -0.0087 0.032 Uiso calc R 1
H H9CB 0.0687 0.1329 0.0771 0.032 Uiso calc R 1
H H9CC 0.1389 0.0872 0.0575 0.032 Uiso calc R 1
C C10C 0.2843(2) 0.33425(14) 0.20375(18) 0.0147(6) Uani d . 1
H H10C 0.2288 0.3217 0.2091 0.018 Uiso calc R 1
C C11C 0.3334(2) 0.38727(14) 0.24940(19) 0.0151(6) Uani d . 1
H H11C 0.3120 0.4087 0.2859 0.018 Uiso calc R 1
C C12C 0.4163(2) 0.40954(14) 0.24120(19) 0.0147(6) Uani d . 1
C C13C 0.4488(2) 0.36968(14) 0.1916(2) 0.0176(6) Uani d . 1
H H13C 0.5063 0.3793 0.1880 0.021 Uiso calc R 1
C C14C 0.3952(2) 0.31674(14) 0.1487(2) 0.0178(6) Uani d . 1
H H14C 0.4179 0.2917 0.1161 0.021 Uiso calc R 1
C C15C 0.4245(2) 0.50608(14) 0.3274(2) 0.0214(7) Uani d . 1
H H15G 0.4281 0.4825 0.3768 0.032 Uiso calc R 1
H H15J 0.3587 0.5172 0.2921 0.032 Uiso calc R 1
H H15H 0.4621 0.5451 0.3455 0.032 Uiso calc R 1
C C16C 0.5372(2) 0.49260(15) 0.2570(2) 0.0234(7) Uani d . 1
H H16J 0.5916 0.4639 0.2774 0.035 Uiso calc R 1
H H16G 0.5563 0.5344 0.2837 0.035 Uiso calc R 1
H H16H 0.5132 0.4972 0.1959 0.035 Uiso calc R 1
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'
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_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C1A Pd1A N2A 92.91(11) y
C1A Pd1A N1A 83.30(11) y
N2A Pd1A N1A 176.19(10) y
C1A Pd1A Cl1A 174.58(9) y
N2A Pd1A Cl1A 91.26(7) y
N1A Pd1A Cl1A 92.50(7) y
C9A N1A C8A 109.0(3) ?
C9A N1A C7A 110.2(2) ?
C8A N1A C7A 108.4(2) ?
C9A N1A Pd1A 105.49(18) ?
C8A N1A Pd1A 116.26(19) ?
C7A N1A Pd1A 107.38(18) ?
C10A N2A C14A 116.6(3) ?
C10A N2A Pd1A 119.4(2) ?
C14A N2A Pd1A 123.9(2) ?
C12A N3A C16A 120.9(3) ?
C12A N3A C15A 120.2(2) ?
C16A N3A C15A 119.0(2) ?
C6A C1A C2A 117.5(3) ?
C6A C1A Pd1A 129.1(2) ?
C2A C1A Pd1A 113.4(2) ?
C3A C2A C1A 121.1(3) ?
C3A C2A C7A 122.7(3) ?
C1A C2A C7A 116.1(3) ?
C4A C3A C2A 119.9(3) ?
C4A C3A H3AA 120.0 ?
C2A C3A H3AA 120.0 ?
C5A C4A C3A 119.7(3) ?
C5A C4A H4AA 120.1 ?
C3A C4A H4AA 120.1 ?
C4A C5A C6A 120.5(3) ?
C4A C5A H5AA 119.7 ?
C6A C5A H5AA 119.7 ?
C5A C6A C1A 121.2(3) ?
C5A C6A H6AA 119.4 ?
C1A C6A H6AA 119.4 ?
C2A C7A N1A 109.6(2) ?
C2A C7A H7AA 109.7 ?
N1A C7A H7AA 109.7 ?
C2A C7A H7AB 109.7 ?
N1A C7A H7AB 109.7 ?
H7AA C7A H7AB 108.2 ?
N1A C8A H8AA 109.5 ?
N1A C8A H8AB 109.5 ?
H8AA C8A H8AB 109.5 ?
N1A C8A H8AC 109.5 ?
H8AA C8A H8AC 109.5 ?
H8AB C8A H8AC 109.5 ?
N1A C9A H9AA 109.5 ?
N1A C9A H9AB 109.5 ?
H9AA C9A H9AB 109.5 ?
N1A C9A H9AC 109.5 ?
H9AA C9A H9AC 109.5 ?
H9AB C9A H9AC 109.5 ?
N2A C10A C11A 124.0(3) ?
N2A C10A H10A 118.0 ?
C11A C10A H10A 118.0 ?
C10A C11A C12A 119.7(3) ?
C10A C11A H11A 120.1 ?
C12A C11A H11A 120.1 ?
N3A C12A C13A 122.8(3) ?
N3A C12A C11A 121.4(3) ?
C13A C12A C11A 115.8(3) ?
C14A C13A C12A 120.0(3) ?
C14A C13A H13A 120.0 ?
C12A C13A H13A 120.0 ?
N2A C14A C13A 123.7(3) ?
N2A C14A H14A 118.2 ?
C13A C14A H14A 118.2 ?
N3A C15A H15A 109.5 ?
N3A C15A H15B 109.5 ?
H15A C15A H15B 109.5 ?
N3A C15A H15C 109.5 ?
H15A C15A H15C 109.5 ?
H15B C15A H15C 109.5 ?
N3A C16A H16A 109.5 ?
N3A C16A H16B 109.5 ?
H16A C16A H16B 109.5 ?
N3A C16A H16C 109.5 ?
H16A C16A H16C 109.5 ?
H16B C16A H16C 109.5 ?
C1B Pd1B N2B 92.89(11) y
C1B Pd1B N1B 83.13(11) y
N2B Pd1B N1B 175.97(10) y
C1B Pd1B Cl1B 176.38(9) y
N2B Pd1B Cl1B 88.72(8) y
N1B Pd1B Cl1B 95.22(7) y
C9B N1B C8B 108.9(2) ?
C9B N1B C7B 109.6(2) ?
C8B N1B C7B 108.7(3) ?
C9B N1B Pd1B 106.91(19) ?
C8B N1B Pd1B 113.8(2) ?
C7B N1B Pd1B 108.88(18) ?
C14B N2B C10B 116.7(3) ?
C14B N2B Pd1B 121.9(2) ?
C10B N2B Pd1B 121.3(2) ?
C12B N3B C15B 120.4(3) ?
C12B N3B C16B 120.5(3) ?
C15B N3B C16B 119.1(3) ?
C6B C1B C2B 117.1(3) ?
C6B C1B Pd1B 128.5(2) ?
C2B C1B Pd1B 114.4(2) ?
C3B C2B C1B 122.4(3) ?
C3B C2B C7B 121.6(3) ?
C1B C2B C7B 115.8(3) ?
C2B C3B C4B 118.6(3) ?
C2B C3B H3BA 120.7 ?
C4B C3B H3BA 120.7 ?
C5B C4B C3B 120.5(3) ?
C5B C4B H4BA 119.8 ?
C3B C4B H4BA 119.8 ?
C4B C5B C6B 120.1(3) ?
C4B C5B H5BA 119.9 ?
C6B C5B H5BA 119.9 ?
C1B C6B C5B 121.1(3) ?
C1B C6B H6BA 119.4 ?
C5B C6B H6BA 119.4 ?
N1B C7B C2B 109.3(3) ?
N1B C7B H7BA 109.8 ?
C2B C7B H7BA 109.8 ?
N1B C7B H7BB 109.8 ?
C2B C7B H7BB 109.8 ?
H7BA C7B H7BB 108.3 ?
N1B C8B H8BA 109.5 ?
N1B C8B H8BB 109.5 ?
H8BA C8B H8BB 109.5 ?
N1B C8B H8BC 109.5 ?
H8BA C8B H8BC 109.5 ?
H8BB C8B H8BC 109.5 ?
N1B C9B H9BA 109.5 ?
N1B C9B H9BB 109.5 ?
H9BA C9B H9BB 109.5 ?
N1B C9B H9BC 109.5 ?
H9BA C9B H9BC 109.5 ?
H9BB C9B H9BC 109.5 ?
N2B C10B C11B 123.6(3) ?
N2B C10B H10B 118.2 ?
C11B C10B H10B 118.2 ?
C10B C11B C12B 119.9(3) ?
C10B C11B H11B 120.0 ?
C12B C11B H11B 120.0 ?
N3B C12B C13B 122.4(3) ?
N3B C12B C11B 121.5(3) ?
C13B C12B C11B 116.1(3) ?
C14B C13B C12B 119.6(3) ?
C14B C13B H13B 120.2 ?
C12B C13B H13B 120.2 ?
N2B C14B C13B 123.9(3) ?
N2B C14B H14B 118.0 ?
C13B C14B H14B 118.0 ?
N3B C15B H15D 109.5 ?
N3B C15B H15E 109.5 ?
H15D C15B H15E 109.5 ?
N3B C15B H15F 109.5 ?
H15D C15B H15F 109.5 ?
H15E C15B H15F 109.5 ?
N3B C16B H16D 109.5 ?
N3B C16B H16E 109.5 ?
H16D C16B H16E 109.5 ?
N3B C16B H16F 109.5 ?
H16D C16B H16F 109.5 ?
H16E C16B H16F 109.5 ?
C1C Pd1C N2C 91.73(11) y
C1C Pd1C N1C 82.36(11) y
N2C Pd1C N1C 172.76(10) y
C1C Pd1C Cl1C 173.87(9) y
N2C Pd1C Cl1C 91.92(7) y
N1C Pd1C Cl1C 94.34(7) y
C8C N1C C9C 108.9(2) ?
C8C N1C C7C 110.2(2) ?
C9C N1C C7C 108.0(2) ?
C8C N1C Pd1C 109.26(19) ?
C9C N1C Pd1C 114.09(19) ?
C7C N1C Pd1C 106.39(17) ?
C14C N2C C10C 116.1(3) ?
C14C N2C Pd1C 124.9(2) ?
C10C N2C Pd1C 118.5(2) ?
C12C N3C C16C 120.4(3) ?
C12C N3C C15C 120.3(3) ?
C16C N3C C15C 118.3(2) ?
C6C C1C C2C 118.7(3) ?
C6C C1C Pd1C 128.1(2) ?
C2C C1C Pd1C 113.1(2) ?
C3C C2C C1C 121.1(3) ?
C3C C2C C7C 122.7(3) ?
C1C C2C C7C 116.1(3) ?
C4C C3C C2C 119.8(3) ?
C4C C3C H3CA 120.1 ?
C2C C3C H3CA 120.1 ?
C3C C4C C5C 119.6(3) ?
C3C C4C H4CA 120.2 ?
C5C C4C H4CA 120.2 ?
C4C C5C C6C 120.2(3) ?
C4C C5C H5CA 119.9 ?
C6C C5C H5CA 119.9 ?
C1C C6C C5C 120.6(3) ?
C1C C6C H6CA 119.7 ?
C5C C6C H6CA 119.7 ?
N1C C7C C2C 108.5(2) ?
N1C C7C H7CA 110.0 ?
C2C C7C H7CA 110.0 ?
N1C C7C H7CB 110.0 ?
C2C C7C H7CB 110.0 ?
H7CA C7C H7CB 108.4 ?
N1C C8C H8CA 109.5 ?
N1C C8C H8CB 109.5 ?
H8CA C8C H8CB 109.5 ?
N1C C8C H8CC 109.5 ?
H8CA C8C H8CC 109.5 ?
H8CB C8C H8CC 109.5 ?
N1C C9C H9CA 109.5 ?
N1C C9C H9CB 109.5 ?
H9CA C9C H9CB 109.5 ?
N1C C9C H9CC 109.5 ?
H9CA C9C H9CC 109.5 ?
H9CB C9C H9CC 109.5 ?
N2C C10C C11C 124.1(3) ?
N2C C10C H10C 118.0 ?
C11C C10C H10C 118.0 ?
C10C C11C C12C 120.0(3) ?
C10C C11C H11C 120.0 ?
C12C C11C H11C 120.0 ?
N3C C12C C11C 122.2(3) ?
N3C C12C C13C 122.2(3) ?
C11C C12C C13C 115.6(3) ?
C14C C13C C12C 119.9(3) ?
C14C C13C H13C 120.0 ?
C12C C13C H13C 120.0 ?
N2C C14C C13C 123.8(3) ?
N2C C14C H14C 118.1 ?
C13C C14C H14C 118.1 ?
N3C C15C H15G 109.5 ?
N3C C15C H15J 109.5 ?
H15G C15C H15J 109.5 ?
N3C C15C H15H 109.5 ?
H15G C15C H15H 109.5 ?
H15J C15C H15H 109.5 ?
N3C C16C H16J 109.5 ?
N3C C16C H16G 109.5 ?
H16J C16C H16G 109.5 ?
N3C C16C H16H 109.5 ?
H16J C16C H16H 109.5 ?
H16G C16C H16H 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1A C1A 1.984(3) y
Pd1A N2A 2.033(2) y
Pd1A N1A 2.078(2) y
Pd1A Cl1A 2.4463(8) y
N1A C9A 1.484(4) ?
N1A C8A 1.485(4) ?
N1A C7A 1.497(4) y
N2A C10A 1.347(4) ?
N2A C14A 1.351(4) ?
N3A C12A 1.353(4) ?
N3A C16A 1.460(4) ?
N3A C15A 1.461(4) ?
C1A C6A 1.397(4) ?
C1A C2A 1.408(4) ?
C2A C3A 1.396(4) ?
C2A C7A 1.489(4) y
C3A C4A 1.385(5) ?
C3A H3AA 0.9300 ?
C4A C5A 1.382(5) ?
C4A H4AA 0.9300 ?
C5A C6A 1.391(4) ?
C5A H5AA 0.9300 ?
C6A H6AA 0.9300 ?
C7A H7AA 0.9700 ?
C7A H7AB 0.9700 ?
C8A H8AA 0.9600 ?
C8A H8AB 0.9600 ?
C8A H8AC 0.9600 ?
C9A H9AA 0.9600 ?
C9A H9AB 0.9600 ?
C9A H9AC 0.9600 ?
C10A C11A 1.376(4) ?
C10A H10A 0.9300 ?
C11A C12A 1.417(4) ?
C11A H11A 0.9300 ?
C12A C13A 1.415(4) ?
C13A C14A 1.377(4) ?
C13A H13A 0.9300 ?
C14A H14A 0.9300 ?
C15A H15A 0.9600 ?
C15A H15B 0.9600 ?
C15A H15C 0.9600 ?
C16A H16A 0.9600 ?
C16A H16B 0.9600 ?
C16A H16C 0.9600 ?
Pd1B C1B 1.989(3) y
Pd1B N2B 2.022(3) y
Pd1B N1B 2.080(2) y
Pd1B Cl1B 2.4237(8) y
N1B C9B 1.478(4) ?
N1B C8B 1.486(4) ?
N1B C7B 1.498(4) y
N2B C14B 1.346(4) ?
N2B C10B 1.351(4) ?
N3B C12B 1.355(4) ?
N3B C15B 1.458(4) ?
N3B C16B 1.458(5) ?
C1B C6B 1.396(4) ?
C1B C2B 1.403(4) ?
C2B C3B 1.394(4) ?
C2B C7B 1.514(4) y
C3B C4B 1.394(5) ?
C3B H3BA 0.9300 ?
C4B C5B 1.379(5) ?
C4B H4BA 0.9300 ?
C5B C6B 1.401(4) ?
C5B H5BA 0.9300 ?
C6B H6BA 0.9300 ?
C7B H7BA 0.9700 ?
C7B H7BB 0.9700 ?
C8B H8BA 0.9600 ?
C8B H8BB 0.9600 ?
C8B H8BC 0.9600 ?
C9B H9BA 0.9600 ?
C9B H9BB 0.9600 ?
C9B H9BC 0.9600 ?
C10B C11B 1.373(4) ?
C10B H10B 0.9300 ?
C11B C12B 1.415(5) ?
C11B H11B 0.9300 ?
C12B C13B 1.413(4) ?
C13B C14B 1.376(4) ?
C13B H13B 0.9300 ?
C14B H14B 0.9300 ?
C15B H15D 0.9600 ?
C15B H15E 0.9600 ?
C15B H15F 0.9600 ?
C16B H16D 0.9600 ?
C16B H16E 0.9600 ?
C16B H16F 0.9600 ?
Pd1C C1C 2.001(3) y
Pd1C N2C 2.038(2) y
Pd1C N1C 2.083(2) y
Pd1C Cl1C 2.4130(8) y
N1C C8C 1.482(4) ?
N1C C9C 1.486(4) ?
N1C C7C 1.497(4) y
N2C C14C 1.351(4) ?
N2C C10C 1.352(4) ?
N3C C12C 1.362(4) ?
N3C C16C 1.459(4) ?
N3C C15C 1.460(4) ?
C1C C6C 1.383(4) ?
C1C C2C 1.397(4) ?
C2C C3C 1.390(4) ?
C2C C7C 1.500(4) y
C3C C4C 1.389(4) ?
C3C H3CA 0.9300 ?
C4C C5C 1.391(5) ?
C4C H4CA 0.9300 ?
C5C C6C 1.397(4) ?
C5C H5CA 0.9300 ?
C6C H6CA 0.9300 ?
C7C H7CA 0.9700 ?
C7C H7CB 0.9700 ?
C8C H8CA 0.9600 ?
C8C H8CB 0.9600 ?
C8C H8CC 0.9600 ?
C9C H9CA 0.9600 ?
C9C H9CB 0.9600 ?
C9C H9CC 0.9600 ?
C10C C11C 1.368(4) ?
C10C H10C 0.9300 ?
C11C C12C 1.413(4) ?
C11C H11C 0.9300 ?
C12C C13C 1.415(4) ?
C13C C14C 1.376(4) ?
C13C H13C 0.9300 ?
C14C H14C 0.9300 ?
C15C H15G 0.9600 ?
C15C H15J 0.9600 ?
C15C H15H 0.9600 ?
C16C H16J 0.9600 ?
C16C H16G 0.9600 ?
C16C H16H 0.9600 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C7A H7AB N3A 4_676 0.97 2.5671 3.519(4) 167.04 y
C8A H8AB Cl1A 1_555 0.96 2.7117 3.267(3) 117.44 y
C5B H5BA Cl1C 2_555 0.93 2.8247 3.738(3) 167.67 y
C15A H15B Cl1A 3_566 0.96 2.6672 3.617(3) 170.47 y
C6B H6BA N2B 1_555 0.93 2.6225 3.108(4) 113.12 y
C8B H8BA N3B 4_666 0.96 2.5971 3.482(4) 153.27 y
C8B H8BC Cl1B 1_555 0.96 2.7638 3.329(4) 118.37 y
C3C H3CA Cl1C 4_565 0.93 2.8153 3.476(3) 128.96 y
C9C H9CC Cl1C 1_555 0.96 2.7319 3.264(3) 115.58 y
C9A H9AB Cg5 2_555 0.96 2.7641 3.580(3) 143.23 y
C11A H11A Cg4 3_566 0.93 2.7389 3.522(4) 142.34 y
C15A H15A Cg1 3_566 0.96 3.0148 3.537(3) 115.64 y
C9B H9BB Cg3 3_566 0.96 2.9841 3.766(5) 139.58 y
C10B H10B Cg5 1_555 0.93 3.1129 3.693(4) 122.20 y
C11B H11B Cg5 1_555 0.93 2.9973 3.625(4) 126.26 y
C6C H6CA Cg2 1_555 0.93 2.9919 3.700(3) 134.08 y
C11C H11C Cg4 1_555 0.93 2.6112 3.414(4) 144.63 y
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
C1A Pd1A N1A C9A -93.5(2)
Cl1A Pd1A N1A C9A 83.05(18)
C1A Pd1A N1A C8A 145.6(2)
Cl1A Pd1A N1A C8A -37.8(2)
C1A Pd1A N1A C7A 24.0(2)
Cl1A Pd1A N1A C7A -159.40(18)
C1A Pd1A N2A C10A -102.5(2)
Cl1A Pd1A N2A C10A 81.0(2)
C1A Pd1A N2A C14A 82.5(2)
Cl1A Pd1A N2A C14A -94.1(2)
N2A Pd1A C1A C6A -10.7(3)
N1A Pd1A C1A C6A 168.9(3)
N2A Pd1A C1A C2A 171.3(2)
N1A Pd1A C1A C2A -9.1(2)
C6A C1A C2A C3A -2.8(5)
Pd1A C1A C2A C3A 175.5(2)
C6A C1A C2A C7A 173.0(3)
Pd1A C1A C2A C7A -8.7(4)
C1A C2A C3A C4A 3.5(5)
C7A C2A C3A C4A -172.1(3)
C2A C3A C4A C5A -2.0(5)
C3A C4A C5A C6A 0.0(5)
C4A C5A C6A C1A 0.6(5)
C2A C1A C6A C5A 0.7(5)
Pd1A C1A C6A C5A -177.2(3)
C3A C2A C7A N1A -155.1(3)
C1A C2A C7A N1A 29.1(4)
C9A N1A C7A C2A 80.6(3)
C8A N1A C7A C2A -160.2(3)
Pd1A N1A C7A C2A -33.9(3)
C14A N2A C10A C11A 1.7(4)
Pd1A N2A C10A C11A -173.7(2)
N2A C10A C11A C12A 2.2(4)
C16A N3A C12A C13A 2.5(4)
C15A N3A C12A C13A -176.4(3)
C16A N3A C12A C11A -178.2(3)
C15A N3A C12A C11A 3.0(4)
C10A C11A C12A N3A 176.2(3)
C10A C11A C12A C13A -4.4(4)
N3A C12A C13A C14A -177.7(3)
C11A C12A C13A C14A 2.9(4)
C10A N2A C14A C13A -3.4(4)
Pd1A N2A C14A C13A 171.7(2)
C12A C13A C14A N2A 1.1(4)
C1B Pd1B N1B C9B 96.9(2)
Cl1B Pd1B N1B C9B -79.86(19)
C1B Pd1B N1B C8B -142.8(2)
Cl1B Pd1B N1B C8B 40.4(2)
C1B Pd1B N1B C7B -21.4(2)
Cl1B Pd1B N1B C7B 161.82(19)
C1B Pd1B N2B C14B -96.0(2)
Cl1B Pd1B N2B C14B 80.7(2)
C1B Pd1B N2B C10B 86.2(3)
Cl1B Pd1B N2B C10B -97.1(2)
N2B Pd1B C1B C6B 8.3(3)
N1B Pd1B C1B C6B -171.0(3)
N2B Pd1B C1B C2B -173.8(2)
N1B Pd1B C1B C2B 6.9(2)
C6B C1B C2B C3B 3.7(5)
Pd1B C1B C2B C3B -174.5(2)
C6B C1B C2B C7B -172.2(3)
Pd1B C1B C2B C7B 9.6(4)
C1B C2B C3B C4B -3.1(5)
C7B C2B C3B C4B 172.6(3)
C2B C3B C4B C5B 0.1(5)
C3B C4B C5B C6B 2.1(5)
C2B C1B C6B C5B -1.3(4)
Pd1B C1B C6B C5B 176.6(2)
C4B C5B C6B C1B -1.5(5)
C9B N1B C7B C2B -85.8(3)
C8B N1B C7B C2B 155.3(3)
Pd1B N1B C7B C2B 30.9(3)
C3B C2B C7B N1B 156.7(3)
C1B C2B C7B N1B -27.3(4)
C14B N2B C10B C11B 0.2(5)
Pd1B N2B C10B C11B 178.1(2)
N2B C10B C11B C12B 0.5(5)
C15B N3B C12B C13B 176.1(3)
C16B N3B C12B C13B -4.1(4)
C15B N3B C12B C11B -4.3(4)
C16B N3B C12B C11B 175.5(3)
C10B C11B C12B N3B 179.5(3)
C10B C11B C12B C13B -0.8(4)
N3B C12B C13B C14B -179.8(3)
C11B C12B C13B C14B 0.6(4)
C10B N2B C14B C13B -0.5(5)
Pd1B N2B C14B C13B -178.4(2)
C12B C13B C14B N2B 0.1(5)
C1C Pd1C N1C C8C 89.5(2)
Cl1C Pd1C N1C C8C -85.34(19)
C1C Pd1C N1C C9C -148.4(2)
Cl1C Pd1C N1C C9C 36.8(2)
C1C Pd1C N1C C7C -29.4(2)
Cl1C Pd1C N1C C7C 155.75(18)
C1C Pd1C N2C C14C -90.6(3)
Cl1C Pd1C N2C C14C 84.5(2)
C1C Pd1C N2C C10C 82.0(2)
Cl1C Pd1C N2C C10C -103.0(2)
N2C Pd1C C1C C6C 22.5(3)
N1C Pd1C C1C C6C -161.7(3)
N2C Pd1C C1C C2C -162.0(2)
N1C Pd1C C1C C2C 13.8(2)
C6C C1C C2C C3C -0.3(5)
Pd1C C1C C2C C3C -176.3(2)
C6C C1C C2C C7C -178.4(3)
Pd1C C1C C2C C7C 5.6(4)
C1C C2C C3C C4C -1.1(5)
C7C C2C C3C C4C 176.9(3)
C2C C3C C4C C5C 1.5(5)
C3C C4C C5C C6C -0.5(5)
C2C C1C C6C C5C 1.4(5)
Pd1C C1C C6C C5C 176.6(2)
C4C C5C C6C C1C -0.9(5)
C8C N1C C7C C2C -79.5(3)
C9C N1C C7C C2C 161.7(2)
Pd1C N1C C7C C2C 38.8(3)
C3C C2C C7C N1C 151.3(3)
C1C C2C C7C N1C -30.6(4)
C14C N2C C10C C11C 3.3(4)
Pd1C N2C C10C C11C -170.0(2)
N2C C10C C11C C12C 2.1(5)
C16C N3C C12C C11C -169.9(3)
C15C N3C C12C C11C -1.1(4)
C16C N3C C12C C13C 9.9(4)
C15C N3C C12C C13C 178.7(3)
C10C C11C C12C N3C 173.1(3)
C10C C11C C12C C13C -6.6(4)
N3C C12C C13C C14C -173.8(3)
C11C C12C C13C C14C 6.0(4)
C10C N2C C14C C13C -3.9(4)
Pd1C N2C C14C C13C 168.8(2)
C12C C13C C14C N2C -0.8(5)
