#------------------------------------------------------------------------------
#$Date: 2019-11-23 07:50:08 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232477 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/77/4347735.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_4347735
loop_
_publ_author_name
'Frutos-Pedreño, Roberto'
'García-Sánchez, Eva'
'Oliva-Madrid, María José'
'Bautista, Delia'
'Martínez-Viviente, Eloísa'
'Saura-Llamas, Isabel'
'Vicente, José'
_publ_section_title
;
 C-H Activation in Primary 3-Phenylpropylamines: Synthesis of
 Seven-Membered Palladacycles through Orthometalation. Stoichiometric
 Preparation of Benzazepinones and Catalytic Synthesis of Ureas.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5520
_journal_page_last               5533
_journal_paper_doi               10.1021/acs.inorgchem.6b00542
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C17 H22 Cl4 N2 Pd'
_chemical_formula_weight         502.56
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     Patterson
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                105.194(6)
_cell_angle_beta                 100.584(6)
_cell_angle_gamma                94.306(6)
_cell_formula_units_Z            4
_cell_length_a                   11.300(2)
_cell_length_b                   11.661(2)
_cell_length_c                   16.564(3)
_cell_measurement_reflns_used    9872
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.533
_cell_measurement_theta_min      2.42
_cell_volume                     2053.0(6)
_computing_cell_refinement       'SAINT V8.27B (Bruker AXS Inc., 2011)'
_computing_data_collection       'APEX2 2013.2 (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.27B (Bruker AXS Inc., 2011)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0312
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            97599
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        27.000
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_min         1.921
_diffrn_source                   'high brilliance microfocus sealed tube '
_exptl_absorpt_coefficient_mu    1.426
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7749
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       prism
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.110
_refine_diff_density_max         1.729
_refine_diff_density_min         -1.760
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         10186
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0444
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0100P)²+8.5218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_refine_ls_wR_factor_ref         0.0944
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8708
_reflns_number_total             10186
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic6b00542_si_001.cif
_cod_data_source_block           eva17_1b_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data name '__diffrn_source' was replaced with '_diffrn_source'.

Automatic conversion script
Id: cif_correct_tags 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        2053.0(7)
_cod_database_code               4347735
_shelx_shelxl_version_number     2014/7
_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   0.674
_shelx_estimated_absorpt_t_max   0.859
_exptl_absorpt_special_details   0.SADABS
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.26951(3) 0.46909(2) 0.35061(2) 0.01933(7) Uani 1 1 d . . . . .
Cl1 Cl 0.33242(9) 0.39819(9) 0.47612(6) 0.0259(2) Uani 1 1 d . . . . .
N1 N 0.3829(3) 0.6257(3) 0.4173(2) 0.0243(7) Uani 1 1 d D . . . .
H01A H 0.344(4) 0.652(4) 0.461(3) 0.038(14) Uiso 1 1 d D . . . .
H01B H 0.455(4) 0.599(5) 0.437(4) 0.061(18) Uiso 1 1 d D . . . .
N2 N 0.1578(3) 0.3130(3) 0.2871(2) 0.0204(6) Uani 1 1 d . . . . .
C1 C 0.2165(3) 0.5253(3) 0.2477(2) 0.0214(7) Uani 1 1 d . . . . .
C2 C 0.3011(4) 0.5624(3) 0.2045(2) 0.0216(8) Uani 1 1 d . . . . .
C3 C 0.2610(4) 0.5919(4) 0.1284(3) 0.0268(8) Uani 1 1 d . . . . .
H3 H 0.3189 0.6166 0.0993 0.032 Uiso 1 1 calc R U . . .
C4 C 0.1385(4) 0.5857(4) 0.0946(3) 0.0303(9) Uani 1 1 d . . . . .
H4 H 0.1122 0.6053 0.0425 0.036 Uiso 1 1 calc R U . . .
C5 C 0.0547(4) 0.5507(4) 0.1376(3) 0.0302(9) Uani 1 1 d . . . . .
H5 H -0.0296 0.5472 0.1153 0.036 Uiso 1 1 calc R U . . .
C6 C 0.0929(4) 0.5207(4) 0.2130(3) 0.0265(8) Uani 1 1 d . . . . .
H6 H 0.0341 0.4966 0.2416 0.032 Uiso 1 1 calc R U . . .
C7 C 0.4357(4) 0.5741(4) 0.2425(3) 0.0275(9) Uani 1 1 d . . . . .
H7A H 0.4814 0.5688 0.1963 0.033 Uiso 1 1 calc R U . . .
H7B H 0.4515 0.5063 0.2667 0.033 Uiso 1 1 calc R U . . .
C8 C 0.4821(4) 0.6911(4) 0.3121(3) 0.0275(9) Uani 1 1 d . . . . .
H8A H 0.4867 0.7565 0.2844 0.033 Uiso 1 1 calc R U . . .
H8B H 0.5658 0.6861 0.3406 0.033 Uiso 1 1 calc R U . . .
C9 C 0.4079(4) 0.7258(3) 0.3807(3) 0.0252(8) Uani 1 1 d . . . . .
H9 H 0.3282 0.7446 0.3530 0.030 Uiso 1 1 calc R U . . .
C10 C 0.4708(4) 0.8376(4) 0.4499(3) 0.0342(10) Uani 1 1 d . . . . .
H10A H 0.4202 0.8605 0.4921 0.051 Uiso 1 1 calc R U . . .
H10B H 0.4835 0.9030 0.4241 0.051 Uiso 1 1 calc R U . . .
H10C H 0.5494 0.8216 0.4781 0.051 Uiso 1 1 calc R U . . .
C11 C 0.0686(3) 0.2754(3) 0.3210(3) 0.0226(8) Uani 1 1 d . . . . .
H11 H 0.0592 0.3222 0.3752 0.027 Uiso 1 1 calc R U . . .
C12 C -0.0104(4) 0.1713(4) 0.2804(3) 0.0258(8) Uani 1 1 d . . . . .
H12 H -0.0732 0.1482 0.3062 0.031 Uiso 1 1 calc R U . . .
C13 C 0.0028(4) 0.1009(4) 0.2019(3) 0.0275(9) Uani 1 1 d . . . . .
C14 C 0.0959(4) 0.1389(4) 0.1673(3) 0.0285(9) Uani 1 1 d . . . . .
H14 H 0.1082 0.0925 0.1138 0.034 Uiso 1 1 calc R U . . .
C15 C 0.1706(4) 0.2443(3) 0.2106(3) 0.0244(8) Uani 1 1 d . . . . .
H15 H 0.2336 0.2696 0.1857 0.029 Uiso 1 1 calc R U . . .
C16 C -0.0807(4) -0.0144(4) 0.1566(3) 0.0404(11) Uani 1 1 d . . . . .
H16A H -0.1252 -0.0092 0.1013 0.061 Uiso 1 1 calc R U . . .
H16B H -0.1385 -0.0274 0.1918 0.061 Uiso 1 1 calc R U . . .
H16C H -0.0327 -0.0815 0.1474 0.061 Uiso 1 1 calc R U . . .
Pd2 Pd 0.49512(3) 0.09340(3) 0.17769(2) 0.02067(7) Uani 1 1 d . . . . .
Cl2 Cl 0.33765(10) 0.05142(13) 0.04800(7) 0.0416(3) Uani 1 1 d . . . . .
N4 N 0.3758(3) 0.0317(3) 0.23919(19) 0.0183(6) Uani 1 1 d . . . . .
C21 C 0.6220(3) 0.1311(3) 0.2842(3) 0.0210(7) Uani 1 1 d . . . . .
C22 C 0.6708(3) 0.2511(3) 0.3252(3) 0.0229(8) Uani 1 1 d . . . . .
C23 C 0.7543(4) 0.2792(4) 0.4025(3) 0.0292(9) Uani 1 1 d . . . . .
H23 H 0.7866 0.3605 0.4306 0.035 Uiso 1 1 calc R U . . .
C24 C 0.7912(4) 0.1907(4) 0.4393(3) 0.0343(10) Uani 1 1 d . . . . .
H24 H 0.8479 0.2110 0.4925 0.041 Uiso 1 1 calc R U . . .
C25 C 0.7450(4) 0.0724(4) 0.3982(3) 0.0351(10) Uani 1 1 d . . . . .
H25 H 0.7714 0.0111 0.4226 0.042 Uiso 1 1 calc R U . . .
C26 C 0.6604(4) 0.0424(4) 0.3214(3) 0.0276(9) Uani 1 1 d . . . . .
H26 H 0.6284 -0.0391 0.2940 0.033 Uiso 1 1 calc R U . . .
C27 C 0.6352(4) 0.3471(4) 0.2835(3) 0.0334(10) Uani 1 1 d . . . . .
H27A H 0.6491 0.4255 0.3275 0.040 Uiso 1 1 calc R U . A 1
H27B H 0.5476 0.3299 0.2565 0.040 Uiso 1 1 calc R U . A 1
N3 N 0.6058(5) 0.1593(5) 0.1090(4) 0.0282(13) Uani 0.728(10) 1 d D . P B 1
C28 C 0.7126(9) 0.3540(7) 0.2120(6) 0.031(2) Uani 0.728(10) 1 d D . P B 1
H28A H 0.6766 0.4075 0.1795 0.037 Uiso 0.728(10) 1 calc R U P B 1
H28B H 0.7961 0.3919 0.2417 0.037 Uiso 0.728(10) 1 calc R U P B 1
C29 C 0.7213(6) 0.2364(6) 0.1485(4) 0.0351(17) Uani 0.728(10) 1 d D . P B 1
H29 H 0.7724 0.1908 0.1816 0.042 Uiso 0.728(10) 1 calc R U P B 1
C30 C 0.7894(7) 0.2573(7) 0.0811(5) 0.046(2) Uani 0.728(10) 1 d D . P B 1
H30A H 0.8010 0.1800 0.0443 0.069 Uiso 0.728(10) 1 calc R U P B 1
H30B H 0.8687 0.3043 0.1095 0.069 Uiso 0.728(10) 1 calc R U P B 1
H30C H 0.7423 0.3012 0.0463 0.069 Uiso 0.728(10) 1 calc R U P B 1
N3' N 0.6377(14) 0.1537(11) 0.1319(10) 0.016(4) Uiso 0.272(10) 1 d D . P B 2
C28' C 0.693(2) 0.366(2) 0.2254(13) 0.020(6) Uiso 0.272(10) 1 d D . P B 2
H28C H 0.7797 0.3591 0.2446 0.025 Uiso 0.272(10) 1 calc R U P B 2
H28D H 0.6871 0.4488 0.2228 0.025 Uiso 0.272(10) 1 calc R U P B 2
C29' C 0.6489(13) 0.2818(11) 0.1352(8) 0.023(4) Uiso 0.272(10) 1 d D . P B 2
H29' H 0.5655 0.2993 0.1136 0.028 Uiso 0.272(10) 1 calc R U P B 2
C30' C 0.7267(19) 0.3071(18) 0.0744(12) 0.046(5) Uiso 0.272(10) 1 d D . P B 2
H30D H 0.7243 0.3900 0.0720 0.069 Uiso 0.272(10) 1 calc R U P B 2
H30E H 0.6954 0.2522 0.0171 0.069 Uiso 0.272(10) 1 calc R U P B 2
H30F H 0.8107 0.2954 0.0951 0.069 Uiso 0.272(10) 1 calc R U P B 2
C31 C 0.3078(3) -0.0762(3) 0.2041(3) 0.0229(8) Uani 1 1 d . . . . .
H31 H 0.3207 -0.1253 0.1516 0.027 Uiso 1 1 calc R U . . .
C32 C 0.2208(4) -0.1183(3) 0.2408(3) 0.0243(8) Uani 1 1 d . . . . .
H32 H 0.1762 -0.1956 0.2142 0.029 Uiso 1 1 calc R U . . .
C33 C 0.1978(3) -0.0484(4) 0.3167(3) 0.0233(8) Uani 1 1 d . . . . .
C34 C 0.2678(3) 0.0628(3) 0.3528(2) 0.0226(8) Uani 1 1 d . . . . .
H34 H 0.2552 0.1138 0.4047 0.027 Uiso 1 1 calc R U . . .
C35 C 0.3554(3) 0.0996(3) 0.3136(2) 0.0195(7) Uani 1 1 d . . . . .
H35 H 0.4031 0.1754 0.3399 0.023 Uiso 1 1 calc R U . . .
C36 C 0.1008(4) -0.0903(4) 0.3571(3) 0.0335(10) Uani 1 1 d . . . . .
H36A H 0.0274 -0.0540 0.3423 0.050 Uiso 1 1 calc R U . . .
H36B H 0.1293 -0.0666 0.4194 0.050 Uiso 1 1 calc R U . . .
H36C H 0.0825 -0.1778 0.3359 0.050 Uiso 1 1 calc R U . . .
C99 C 0.3604(10) 0.2913(10) 0.9549(10) 0.033(4) Uani 0.509(5) 1 d D U P C 1
H99 H 0.3568 0.2504 1.0006 0.040 Uiso 0.509(5) 1 calc R U P C 1
Cl6 Cl 0.4104(5) 0.1899(3) 0.8751(3) 0.0502(10) Uani 0.509(5) 1 d D U P C 1
Cl7 Cl 0.2123(6) 0.3156(5) 0.9202(5) 0.0733(18) Uani 0.509(5) 1 d D U P C 1
Cl8 Cl 0.4664(4) 0.4164(4) 1.0021(4) 0.130(3) Uani 0.509(5) 1 d D U P C 1
C99' C 0.3386(15) 0.2608(13) 0.9589(10) 0.030(3) Uani 0.491(5) 1 d . . P C 2
H99' H 0.2949 0.1849 0.9622 0.036 Uiso 0.491(5) 1 calc R U P C 2
Cl6' Cl 0.4437(6) 0.2321(5) 0.8930(4) 0.0680(14) Uani 0.491(5) 1 d . . P C 2
Cl7' Cl 0.2353(8) 0.3495(7) 0.9137(3) 0.107(3) Uani 0.491(5) 1 d . . P C 2
Cl8' Cl 0.4057(3) 0.3535(2) 1.05934(17) 0.0625(12) Uani 0.491(5) 1 d . . P C 2
C98 C 0.1502(4) 0.3272(4) 0.5990(3) 0.0296(9) Uani 1 1 d . . . . .
H98 H 0.2245 0.3638 0.5856 0.036 Uiso 1 1 calc R U . . .
Cl3 Cl 0.03405(11) 0.41831(10) 0.58576(7) 0.0371(2) Uani 1 1 d . . . . .
Cl4 Cl 0.10595(11) 0.18300(9) 0.52747(8) 0.0356(2) Uani 1 1 d . . . . .
Cl5 Cl 0.18563(10) 0.32000(11) 0.70512(8) 0.0388(3) 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'
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_site_symmetry_3
C1 Pd1 N2 87.30(14) .
C1 Pd1 N1 93.99(15) .
N2 Pd1 N1 178.69(13) .
C1 Pd1 Cl1 179.31(12) .
N2 Pd1 Cl1 92.03(9) .
N1 Pd1 Cl1 86.68(10) .
C9 N1 Pd1 123.9(3) .
C11 N2 C15 117.7(3) .
C11 N2 Pd1 120.3(3) .
C15 N2 Pd1 122.0(3) .
C6 C1 C2 118.1(4) .
C6 C1 Pd1 120.7(3) .
C2 C1 Pd1 121.1(3) .
C3 C2 C1 119.9(4) .
C3 C2 C7 120.5(4) .
C1 C2 C7 119.5(3) .
C4 C3 C2 121.2(4) .
C5 C4 C3 119.1(4) .
C4 C5 C6 120.5(4) .
C5 C6 C1 121.2(4) .
C2 C7 C8 112.9(3) .
C7 C8 C9 116.5(3) .
N1 C9 C10 111.2(3) .
N1 C9 C8 111.5(3) .
C10 C9 C8 110.6(3) .
N2 C11 C12 122.7(4) .
C11 C12 C13 119.5(4) .
C14 C13 C12 117.8(4) .
C14 C13 C16 121.5(4) .
C12 C13 C16 120.8(4) .
C15 C14 C13 119.8(4) .
N2 C15 C14 122.5(4) .
C21 Pd2 N4 89.22(14) .
C21 Pd2 N3' 81.7(4) .
N4 Pd2 N3' 170.5(4) .
C21 Pd2 N3 94.6(2) .
N4 Pd2 N3 175.7(2) .
C21 Pd2 Cl2 178.70(11) .
N4 Pd2 Cl2 90.65(9) .
N3' Pd2 Cl2 98.5(4) .
N3 Pd2 Cl2 85.45(19) .
C35 N4 C31 117.3(3) .
C35 N4 Pd2 121.6(2) .
C31 N4 Pd2 120.9(3) .
C26 C21 C22 119.1(4) .
C26 C21 Pd2 121.8(3) .
C22 C21 Pd2 119.1(3) .
C23 C22 C21 119.5(4) .
C23 C22 C27 120.8(4) .
C21 C22 C27 119.7(4) .
C24 C23 C22 121.0(4) .
C25 C24 C23 119.5(4) .
C24 C25 C26 120.4(4) .
C25 C26 C21 120.5(4) .
C28' C27 C22 118.1(13) .
C22 C27 C28 111.1(5) .
C29 N3 Pd2 123.6(5) .
C29 C28 C27 116.7(6) .
N3 C29 C28 115.1(6) .
N3 C29 C30 111.4(5) .
C28 C29 C30 110.9(6) .
C29' N3' Pd2 115.6(10) .
C27 C28' C29' 116.5(16) .
N3' C29' C30' 110.9(12) .
N3' C29' C28' 113.5(15) .
C30' C29' C28' 111.8(14) .
N4 C31 C32 122.9(4) .
C31 C32 C33 120.2(4) .
C32 C33 C34 116.9(3) .
C32 C33 C36 121.5(4) .
C34 C33 C36 121.6(4) .
C35 C34 C33 120.3(4) .
N4 C35 C34 122.3(3) .
Cl8 C99 Cl7 116.9(7) .
Cl8 C99 Cl6 111.1(7) .
Cl7 C99 Cl6 111.6(8) .
C99 Cl8 Cl8 146.8(8) 2_667
Cl8' C99' Cl6' 111.6(10) .
Cl8' C99' Cl7' 104.0(7) .
Cl6' C99' Cl7' 106.2(9) .
Cl5 C98 Cl4 110.8(2) .
Cl5 C98 Cl3 110.6(2) .
Cl4 C98 Cl3 110.1(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 1.990(4) .
Pd1 N2 2.044(3) .
Pd1 N1 2.066(3) .
Pd1 Cl1 2.4408(10) .
N1 C9 1.482(5) .
N2 C11 1.341(5) .
N2 C15 1.349(5) .
C1 C6 1.402(5) .
C1 C2 1.402(5) .
C2 C3 1.398(5) .
C2 C7 1.517(5) .
C3 C4 1.384(6) .
C4 C5 1.383(6) .
C5 C6 1.386(6) .
C7 C8 1.521(6) .
C8 C9 1.522(6) .
C9 C10 1.516(6) .
C11 C12 1.382(5) .
C12 C13 1.385(6) .
C13 C14 1.384(6) .
C13 C16 1.510(6) .
C14 C15 1.378(6) .
Pd2 C21 1.983(4) .
Pd2 N4 2.029(3) .
Pd2 N3' 2.055(15) .
Pd2 N3 2.071(5) .
Pd2 Cl2 2.4361(12) .
N4 C35 1.349(5) .
N4 C31 1.349(5) .
C21 C26 1.393(5) .
C21 C22 1.404(5) .
C22 C23 1.389(6) .
C22 C27 1.504(6) .
C23 C24 1.382(6) .
C24 C25 1.381(7) .
C25 C26 1.387(6) .
C27 C28' 1.31(2) .
C27 C28 1.610(11) .
N3 C29 1.463(8) .
C28 C29 1.516(10) .
C29 C30 1.525(8) .
N3' C29' 1.476(14) .
C28' C29' 1.524(16) .
C29' C30' 1.521(15) .
C31 C32 1.371(5) .
C32 C33 1.388(6) .
C33 C34 1.389(5) .
C33 C36 1.499(5) .
C34 C35 1.381(5) .
C99 Cl8 1.723(10) .
C99 Cl7 1.736(12) .
C99 Cl6 1.738(12) .
Cl8 Cl8 2.062(10) 2_667
C99' Cl8' 1.727(16) .
C99' Cl6' 1.748(15) .
C99' Cl7' 1.805(16) .
C98 Cl5 1.756(4) .
C98 Cl4 1.759(4) .
C98 Cl3 1.768(4) .
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
N1 H01B Cl1 0.92(4) 2.56(4) 3.442(4) 160(5) 2_666
C98 H98 Cl1 1.00 2.46 3.351(4) 148.1 .
