#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:19:50 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180034 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/28/7032856.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_7032856
loop_
_publ_author_name
'Saberov, Vagiz Sh'
'Evans, Daniel A.'
'Korotkikh, Nikolai I.'
'Cowley, Alan H.'
'Pekhtereva, Tatyana M.'
'Popov, Anatolii F.'
'Shvaika, Oles P.'
_publ_section_title
;
 Exceptionally efficient catalytic hydrodechlorination of persistent
 organic pollutants: application of new sterically shielded palladium
 carbene complexes.
;
_journal_issue                   48
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18117
_journal_page_last               18122
_journal_paper_doi               10.1039/c4dt02908a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C73 H59 Cl2 N3 Pd, 4 (C2 H3 N)'
_chemical_formula_sum            'C81 H71 Cl2 N7 Pd'
_chemical_formula_weight         1319.74
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 100.548(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.878(4)
_cell_length_b                   13.816(3)
_cell_length_c                   24.980(4)
_cell_measurement_reflns_used    12237
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.0247
_cell_measurement_theta_min      1.6912
_cell_volume                     7084(2)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;

SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C., 
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku AFC-12 with Saturn 724+ CCD'
_diffrn_measurement_method       ω-scans
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            63422
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.658
_exptl_absorpt_coefficient_mu    0.386
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Abscor. T. Higashi. (2001). Rigaku Corp. Tokyo, Japan
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             2744
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.957
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8121
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.020
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0858P)²+15.8168P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1605
_refine_ls_wR_factor_ref         0.1630
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7822
_reflns_number_total             8121
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c4dt02908a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032854--7032856.cif.
;
_cod_database_code               7032856
#BEGIN Tags that were not found in dictionaries:
_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.
;
_shelxl_version_number           2013-4
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
C1 C 0.2500 0.2024(3) 0.0000 0.0248(7) Uani 1 2 d S T P A .
C2 C 0.26737(12) 0.35840(19) 0.02536(10) 0.0257(5) Uani 1 1 d . . . . .
C3 C 0.31787(13) 0.23062(19) 0.09168(10) 0.0260(5) Uani 1 1 d . . . . .
C4 C 0.28662(13) 0.1892(2) 0.13152(11) 0.0289(5) Uani 1 1 d . . . . .
C5 C 0.32569(14) 0.1589(2) 0.18005(11) 0.0338(6) Uani 1 1 d . . . . .
H5 H 0.3060 0.1308 0.2068 0.041 Uiso 1 1 calc R U . . .
C6 C 0.39307(15) 0.1694(2) 0.18974(12) 0.0397(7) Uani 1 1 d . . . . .
C7 C 0.42140(14) 0.2128(2) 0.14950(12) 0.0365(6) Uani 1 1 d . . . . .
H7 H 0.4664 0.2203 0.1557 0.044 Uiso 1 1 calc R U . . .
C8 C 0.38544(13) 0.2453(2) 0.10075(11) 0.0287(5) Uani 1 1 d . . . . .
C9 C 0.21257(13) 0.1892(2) 0.12456(11) 0.0301(5) Uani 1 1 d . . . . .
H9 H 0.1956 0.1712 0.0867 0.036 Uiso 1 1 calc R U . . .
C10 C 0.18736(14) 0.1136(2) 0.16049(11) 0.0330(6) Uani 1 1 d . . . . .
C11 C 0.19652(19) 0.0162(2) 0.15051(13) 0.0465(8) Uani 1 1 d . . . . .
H11 H 0.2176 -0.0015 0.1223 0.056 Uiso 1 1 calc R U . . .
C12 C 0.1747(2) -0.0556(3) 0.18193(15) 0.0520(9) Uani 1 1 d . . . . .
H12 H 0.1823 -0.1204 0.1752 0.062 Uiso 1 1 calc R U . . .
C13 C 0.14172(19) -0.0305(3) 0.22309(14) 0.0487(8) Uani 1 1 d . . . . .
H13 H 0.1268 -0.0782 0.2440 0.058 Uiso 1 1 calc R U . . .
C14 C 0.13108(19) 0.0664(3) 0.23287(14) 0.0472(8) Uani 1 1 d . . . . .
H14 H 0.1080 0.0838 0.2599 0.057 Uiso 1 1 calc R U . . .
C15 C 0.15485(15) 0.1379(2) 0.20228(12) 0.0379(6) Uani 1 1 d . . . . .
H15 H 0.1488 0.2028 0.2100 0.045 Uiso 1 1 calc R U . . .
C16 C 0.18750(13) 0.2915(2) 0.13285(11) 0.0316(6) Uani 1 1 d . . . . .
C17 C 0.12367(15) 0.3162(3) 0.11060(12) 0.0427(7) Uani 1 1 d . . . . .
H17 H 0.0966 0.2710 0.0901 0.051 Uiso 1 1 calc R U . . .
C18 C 0.09983(18) 0.4090(3) 0.11892(14) 0.0517(9) Uani 1 1 d . . . . .
H18 H 0.0571 0.4252 0.1037 0.062 Uiso 1 1 calc R U . . .
C19 C 0.1390(2) 0.4756(3) 0.14911(17) 0.0553(9) Uani 1 1 d . . . . .
H19 H 0.1228 0.5367 0.1548 0.066 Uiso 1 1 calc R U . . .
C20 C 0.20257(19) 0.4527(3) 0.17119(18) 0.0521(9) Uani 1 1 d . . . . .
H20 H 0.2294 0.4986 0.1913 0.063 Uiso 1 1 calc R U . . .
C21 C 0.22636(15) 0.3611(2) 0.16337(14) 0.0395(7) Uani 1 1 d . . . . .
H21 H 0.2691 0.3459 0.1788 0.047 Uiso 1 1 calc R U . . .
C22 C 0.43432(18) 0.1352(3) 0.24304(15) 0.0596(11) Uani 1 1 d . . . . .
C23 C 0.4612(4) 0.0441(6) 0.2434(3) 0.064(2) Uani 0.58 1 d . . P . .
H23A H 0.4891 0.0410 0.2169 0.095 Uiso 0.58 1 calc R U P . .
H23B H 0.4271 -0.0030 0.2348 0.095 Uiso 0.58 1 calc R U P . .
H23C H 0.4862 0.0308 0.2789 0.095 Uiso 0.58 1 calc R U P . .
C23A C 0.4850(4) 0.1879(7) 0.2643(3) 0.055(2) Uani 0.42 1 d . . P . .
H23D H 0.5068 0.1584 0.2974 0.082 Uiso 0.42 1 calc R U P . .
H23E H 0.4708 0.2516 0.2719 0.082 Uiso 0.42 1 calc R U P . .
H23F H 0.5144 0.1921 0.2390 0.082 Uiso 0.42 1 calc R U P . .
C24 C 0.41808(13) 0.30192(19) 0.06000(11) 0.0276(5) Uani 1 1 d . . . . .
H24 H 0.3934 0.2880 0.0235 0.033 Uiso 1 1 calc R U . . .
C25 C 0.41474(12) 0.4113(2) 0.06867(11) 0.0273(5) Uani 1 1 d . . . . .
C26 C 0.40245(18) 0.4526(2) 0.11659(13) 0.0420(7) Uani 1 1 d . . . . .
H26 H 0.3961 0.4130 0.1453 0.050 Uiso 1 1 calc R U . . .
C27 C 0.3996(2) 0.5525(3) 0.12192(15) 0.0526(9) Uani 1 1 d . . . . .
H27 H 0.3905 0.5790 0.1539 0.063 Uiso 1 1 calc R U . . .
C28 C 0.41003(18) 0.6129(2) 0.08035(15) 0.0467(8) Uani 1 1 d . . . . .
H28 H 0.4092 0.6798 0.0846 0.056 Uiso 1 1 calc R U . . .
C29 C 0.42177(16) 0.5726(2) 0.03225(14) 0.0409(7) Uani 1 1 d . . . . .
H29 H 0.4281 0.6125 0.0037 0.049 Uiso 1 1 calc R U . . .
C30 C 0.42407(14) 0.4730(2) 0.02675(12) 0.0333(6) Uani 1 1 d . . . . .
H30 H 0.4320 0.4467 -0.0057 0.040 Uiso 1 1 calc R U . . .
C31 C 0.48834(13) 0.2703(2) 0.06077(11) 0.0286(5) Uani 1 1 d . . . . .
C32 C 0.50181(15) 0.2022(2) 0.02312(12) 0.0347(6) Uani 1 1 d . . . . .
H32 H 0.4682 0.1781 -0.0031 0.042 Uiso 1 1 calc R U . . .
C33 C 0.56556(16) 0.1698(2) 0.02469(14) 0.0417(7) Uani 1 1 d . . . . .
H33 H 0.5742 0.1247 -0.0007 0.050 Uiso 1 1 calc R U . . .
C34 C 0.61550(16) 0.2045(2) 0.06361(14) 0.0442(7) Uani 1 1 d . . . . .
H34 H 0.6577 0.1816 0.0652 0.053 Uiso 1 1 calc R U . . .
C35 C 0.60283(15) 0.2736(3) 0.10045(14) 0.0435(7) Uani 1 1 d . . . . .
H35 H 0.6368 0.2977 0.1264 0.052 Uiso 1 1 calc R U . . .
C36 C 0.54001(14) 0.3070(2) 0.09892(13) 0.0361(6) Uani 1 1 d . . . . .
H36 H 0.5321 0.3542 0.1235 0.043 Uiso 1 1 calc R U . . .
N2 N 0.2571(12) -0.0906(3) 0.0055(12) 0.043(4) Uani 0.5 1 d D U P A -1
C37 C 0.2527(13) -0.1786(7) 0.0096(9) 0.089(5) Uani 0.5 1 d D U P A -1
C38 C 0.2549(10) -0.2783(7) 0.0127(12) 0.130(8) Uani 0.5 1 d D U P A -1
H38A H 0.2667 -0.3015 0.0393 0.195 Uiso 0.5 1 d R U P A -1
H38B H 0.2840 -0.3015 -0.0192 0.195 Uiso 0.5 1 d R U P A -1
H38C H 0.2110 -0.3015 -0.0121 0.195 Uiso 0.5 1 d R U P A -1
N3 N 0.2862(15) 0.787(2) 0.1160(11) 0.161(9) Uiso 0.27 1 d D U P B 1
C39 C 0.3154(15) 0.821(2) 0.1600(12) 0.132(6) Uiso 0.27 1 d D U P B 1
C40 C 0.3368(18) 0.881(3) 0.2028(13) 0.145(9) Uiso 0.27 1 d D U P B 1
H40A H 0.3324 0.9473 0.1909 0.218 Uiso 0.27 1 calc R U P B 1
H40B H 0.3818 0.8677 0.2172 0.218 Uiso 0.27 1 calc R U P B 1
H40C H 0.3114 0.8708 0.2307 0.218 Uiso 0.27 1 calc R U P B 1
N3A N 0.3421(6) 0.8307(8) 0.2282(4) 0.146(4) Uiso 0.73 1 d D U P C 2
C39A C 0.3039(5) 0.7714(8) 0.1996(5) 0.120(3) Uiso 0.73 1 d D U P C 2
C40A C 0.2671(5) 0.7077(7) 0.1687(4) 0.117(3) Uiso 0.73 1 d D U P C 2
H40D H 0.2538 0.7339 0.1328 0.175 Uiso 0.73 1 calc R U P C 2
H40E H 0.2292 0.6938 0.1842 0.175 Uiso 0.73 1 calc R U P C 2
H40F H 0.2914 0.6493 0.1668 0.175 Uiso 0.73 1 calc R U P C 2
C41 C 0.9816(4) 0.0953(4) 0.1237(3) 0.099(2) Uani 1 1 d . . . . .
C42 C 1.0117(2) 0.0186(3) 0.10099(17) 0.0599(10) Uani 1 1 d . . . . .
H42A H 1.0436 0.0440 0.0815 0.090 Uiso 1 1 calc R U . . .
H42B H 0.9795 -0.0171 0.0764 0.090 Uiso 1 1 calc R U . . .
H42C H 1.0326 -0.0235 0.1295 0.090 Uiso 1 1 calc R U . . .
Cl1 Cl 0.13965(4) 0.06072(5) -0.00082(3) 0.03583(18) Uani 1 1 d . . . . .
N1 N 0.27870(10) 0.26198(16) 0.04067(8) 0.0243(4) Uani 1 1 d . . . . .
N4 N 0.9565(6) 0.1573(5) 0.1419(4) 0.210(5) Uani 1 1 d . . . . .
Pd1 Pd 0.2500 0.06042(2) 0.0000 0.02998(11) Uani 1 2 d S T P . .
H2A H 0.2857(16) 0.406(3) 0.0497(13) 0.032(8) Uiso 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'
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
N1 C1 N1 105.4(3) 2 .
N1 C1 Pd1 127.31(15) 2 .
N1 C1 Pd1 127.31(15) . .
C2 C2 N1 107.14(14) 2 .
C8 C3 C4 121.8(2) . .
C8 C3 N1 119.2(2) . .
C4 C3 N1 118.9(2) . .
C5 C4 C3 117.6(2) . .
C5 C4 C9 121.2(2) . .
C3 C4 C9 120.8(2) . .
C6 C5 C4 122.1(3) . .
C5 C6 C7 118.0(3) . .
C5 C6 C22 120.8(3) . .
C7 C6 C22 121.2(3) . .
C8 C7 C6 122.8(3) . .
C7 C8 C3 117.6(2) . .
C7 C8 C24 120.8(2) . .
C3 C8 C24 121.4(2) . .
C4 C9 C10 112.6(2) . .
C4 C9 C16 110.4(2) . .
C10 C9 C16 112.7(2) . .
C15 C10 C11 118.2(3) . .
C15 C10 C9 122.9(3) . .
C11 C10 C9 118.8(3) . .
C10 C11 C12 121.3(3) . .
C13 C12 C11 120.0(3) . .
C12 C13 C14 119.4(3) . .
C13 C14 C15 120.2(3) . .
C10 C15 C14 120.8(3) . .
C17 C16 C21 118.0(3) . .
C17 C16 C9 119.9(3) . .
C21 C16 C9 122.1(3) . .
C16 C17 C18 120.3(3) . .
C19 C18 C17 120.3(3) . .
C18 C19 C20 120.2(4) . .
C19 C20 C21 119.8(4) . .
C20 C21 C16 121.3(3) . .
C23A C22 C23 101.9(6) . .
C23A C22 C6 117.8(5) . .
C23 C22 C6 117.0(4) . .
C31 C24 C25 110.4(2) . .
C31 C24 C8 112.8(2) . .
C25 C24 C8 111.8(2) . .
C30 C25 C26 118.0(3) . .
C30 C25 C24 118.8(2) . .
C26 C25 C24 123.2(3) . .
C27 C26 C25 120.5(3) . .
C28 C27 C26 120.9(3) . .
C27 C28 C29 119.1(3) . .
C30 C29 C28 120.0(3) . .
C29 C30 C25 121.5(3) . .
C32 C31 C36 118.6(3) . .
C32 C31 C24 119.7(3) . .
C36 C31 C24 121.7(2) . .
C31 C32 C33 120.3(3) . .
C34 C33 C32 120.2(3) . .
C33 C34 C35 119.9(3) . .
C36 C35 C34 120.4(3) . .
C35 C36 C31 120.5(3) . .
C37 N2 Pd1 171(2) . .
N2 C37 C38 173(3) . .
N3 C39 C40 164(4) . .
N3A C39A C40A 176.7(13) . .
N4 C41 C42 179.3(12) . .
C1 N1 C2 110.2(2) . .
C1 N1 C3 125.2(2) . .
C2 N1 C3 124.6(2) . .
C1 Pd1 N2 175.0(6) . .
C1 Pd1 Cl1 89.897(18) . .
N2 Pd1 Cl1 93.5(7) . .
C1 Pd1 Cl1 89.897(18) . 2
N2 Pd1 Cl1 86.7(7) . 2
Cl1 Pd1 Cl1 179.79(4) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.359(3) 2
C1 N1 1.359(3) .
C1 Pd1 1.961(4) .
C2 C2 1.340(5) 2
C2 N1 1.394(3) .
C3 C8 1.402(4) .
C3 C4 1.407(4) .
C3 N1 1.449(3) .
C4 C5 1.396(4) .
C4 C9 1.524(4) .
C5 C6 1.391(4) .
C6 C7 1.392(4) .
C6 C22 1.522(4) .
C7 C8 1.383(4) .
C8 C24 1.538(4) .
C9 C10 1.532(4) .
C9 C16 1.535(4) .
C10 C15 1.387(4) .
C10 C11 1.388(5) .
C11 C12 1.392(5) .
C12 C13 1.382(5) .
C13 C14 1.386(5) .
C14 C15 1.395(4) .
C16 C17 1.389(4) .
C16 C21 1.392(4) .
C17 C18 1.405(5) .
C18 C19 1.363(6) .
C19 C20 1.377(6) .
C20 C21 1.386(5) .
C22 C23A 1.313(10) .
C22 C23 1.378(8) .
C24 C31 1.527(4) .
C24 C25 1.530(4) .
C25 C30 1.391(4) .
C25 C26 1.392(4) .
C26 C27 1.389(5) .
C27 C28 1.380(5) .
C28 C29 1.386(5) .
C29 C30 1.386(4) .
C31 C32 1.396(4) .
C31 C36 1.397(4) .
C32 C33 1.398(4) .
C33 C34 1.375(5) .
C34 C35 1.384(5) .
C35 C36 1.384(4) .
N2 C37 1.225(10) .
N2 Pd1 2.095(5) .
C37 C38 1.380(10) .
N3 C39 1.250(12) .
C39 C40 1.362(13) .
N3A C39A 1.269(10) .
C39A C40A 1.320(10) .
C41 N4 1.140(8) .
C41 C42 1.405(7) .
Cl1 Pd1 2.3002(9) .
Pd1 Cl1 2.3002(9) 2
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
C8 C3 C4 C5 -2.8(4) .
N1 C3 C4 C5 179.4(2) .
C8 C3 C4 C9 169.8(3) .
N1 C3 C4 C9 -7.9(4) .
C3 C4 C5 C6 0.6(4) .
C9 C4 C5 C6 -172.0(3) .
C4 C5 C6 C7 0.8(5) .
C4 C5 C6 C22 -179.8(3) .
C5 C6 C7 C8 -0.1(5) .
C22 C6 C7 C8 -179.6(3) .
C6 C7 C8 C3 -1.9(5) .
C6 C7 C8 C24 173.8(3) .
C4 C3 C8 C7 3.4(4) .
N1 C3 C8 C7 -178.8(2) .
C4 C3 C8 C24 -172.3(2) .
N1 C3 C8 C24 5.5(4) .
C5 C4 C9 C10 -27.0(4) .
C3 C4 C9 C10 160.6(2) .
C5 C4 C9 C16 99.9(3) .
C3 C4 C9 C16 -72.4(3) .
C4 C9 C10 C15 115.3(3) .
C16 C9 C10 C15 -10.3(4) .
C4 C9 C10 C11 -65.6(3) .
C16 C9 C10 C11 168.8(3) .
C15 C10 C11 C12 -1.0(5) .
C9 C10 C11 C12 179.9(3) .
C10 C11 C12 C13 1.7(6) .
C11 C12 C13 C14 -0.4(6) .
C12 C13 C14 C15 -1.5(6) .
C11 C10 C15 C14 -1.0(5) .
C9 C10 C15 C14 178.1(3) .
C13 C14 C15 C10 2.3(5) .
C4 C9 C16 C17 157.5(2) .
C10 C9 C16 C17 -75.7(3) .
C4 C9 C16 C21 -24.0(3) .
C10 C9 C16 C21 102.8(3) .
C21 C16 C17 C18 0.1(4) .
C9 C16 C17 C18 178.7(3) .
C16 C17 C18 C19 -0.3(5) .
C17 C18 C19 C20 0.8(6) .
C18 C19 C20 C21 -1.0(6) .
C19 C20 C21 C16 0.9(6) .
C17 C16 C21 C20 -0.4(5) .
C9 C16 C21 C20 -178.9(3) .
C5 C6 C22 C23A -142.7(6) .
C7 C6 C22 C23A 36.8(7) .
C5 C6 C22 C23 95.3(6) .
C7 C6 C22 C23 -85.3(6) .
C7 C8 C24 C31 32.5(4) .
C3 C8 C24 C31 -152.0(3) .
C7 C8 C24 C25 -92.6(3) .
C3 C8 C24 C25 82.9(3) .
C31 C24 C25 C30 72.3(3) .
C8 C24 C25 C30 -161.3(2) .
C31 C24 C25 C26 -108.1(3) .
C8 C24 C25 C26 18.4(4) .
C30 C25 C26 C27 0.1(5) .
C24 C25 C26 C27 -179.6(3) .
C25 C26 C27 C28 -1.2(6) .
C26 C27 C28 C29 1.7(6) .
C27 C28 C29 C30 -1.1(5) .
C28 C29 C30 C25 0.1(5) .
C26 C25 C30 C29 0.5(4) .
C24 C25 C30 C29 -179.8(3) .
C25 C24 C31 C32 -138.4(3) .
C8 C24 C31 C32 95.7(3) .
C25 C24 C31 C36 42.5(3) .
C8 C24 C31 C36 -83.4(3) .
C36 C31 C32 C33 1.6(4) .
C24 C31 C32 C33 -177.5(3) .
C31 C32 C33 C34 0.4(5) .
C32 C33 C34 C35 -1.7(5) .
C33 C34 C35 C36 1.0(5) .
C34 C35 C36 C31 1.1(5) .
C32 C31 C36 C35 -2.3(4) .
C24 C31 C36 C35 176.8(3) .
N1 C1 N1 C2 0.45(12) 2
Pd1 C1 N1 C2 -179.55(12) .
N1 C1 N1 C3 -177.0(3) 2
Pd1 C1 N1 C3 3.0(3) .
C2 C2 N1 C1 -1.2(3) 2
C2 C2 N1 C3 176.3(3) 2
C8 C3 N1 C1 108.0(3) .
C4 C3 N1 C1 -74.2(3) .
C8 C3 N1 C2 -69.2(3) .
C4 C3 N1 C2 108.7(3) .
