#------------------------------------------------------------------------------
#$Date: 2012-12-21 10:13:48 +0200 (Fri, 21 Dec 2012) $
#$Revision: 69993 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/01/86/2018639.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_2018639
loop_
_publ_author_name
'Spencer, Lara C.'
'Guzei, Ilia A.'
'Segapelo, Tebogo V.'
'Darkwa, James'
_publ_section_title
;
Dichlorido{2-[(3,5-diphenyl-1H-pyrazol-1-yl-\kN^2^)methyl]pyridine-\kN}palladium(II)
;
_journal_coeditor_code KU3079
_journal_issue 11
_journal_name_full 'Acta Crystallographica Section C'
_journal_page_first m317
_journal_page_last m319
_journal_volume 68
_journal_year 2012
_chemical_formula_iupac '[Pd Cl2 (C21 H17 N3)]'
_chemical_formula_moiety 'C21 H17 Cl2 N3 Pd'
_chemical_formula_sum 'C21 H17 Cl2 N3 Pd'
_chemical_formula_weight 488.68
_chemical_name_systematic
;
Dichlorido{2-[(3,5-diphenyl-1H-pyrazol-1-yl-
\kN<\i>^2^)methyl]pyridine-\kN}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 SHELXL-97
_cell_angle_alpha 90.00
_cell_angle_beta 116.8620(10)
_cell_angle_gamma 90.00
_cell_formula_units_Z 4
_cell_length_a 12.1226(10)
_cell_length_b 14.6299(12)
_cell_length_c 12.2580(10)
_cell_measurement_reflns_used 6759
_cell_measurement_temperature 105(2)
_cell_measurement_theta_max 28.2769
_cell_measurement_theta_min 2.3419
_cell_volume 1939.4(3)
_computing_cell_refinement 'SAINT (Bruker, 2003)'
_computing_data_collection 'SMART (Bruker, 2003)'
_computing_data_reduction 'SAINT (Bruker, 2003)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 1999)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008), publCIF (Westrip, 2010) and modiCIFer (Guzei, 2007)'
_computing_structure_refinement 'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution 'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature 105(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type 'Bruker CCD-1000 area-detector'
_diffrn_measurement_method '0.30\% \w scans'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_type Mo-K\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0235
_diffrn_reflns_av_sigmaI/netI 0.0142
_diffrn_reflns_limit_h_max 16
_diffrn_reflns_limit_h_min -16
_diffrn_reflns_limit_k_max 19
_diffrn_reflns_limit_k_min -19
_diffrn_reflns_limit_l_max 16
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_number 26141
_diffrn_reflns_theta_full 28.28
_diffrn_reflns_theta_max 28.28
_diffrn_reflns_theta_min 1.96
_diffrn_standards_number 0
_exptl_absorpt_coefficient_mu 1.243
_exptl_absorpt_correction_T_max 0.7546
_exptl_absorpt_correction_T_min 0.5753
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details '(SADABS; Bruker, 2003)'
_exptl_crystal_colour orange
_exptl_crystal_density_diffrn 1.674
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 976
_exptl_crystal_size_max 0.50
_exptl_crystal_size_mid 0.32
_exptl_crystal_size_min 0.24
_refine_diff_density_max 0.461
_refine_diff_density_min -0.604
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.046
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 244
_refine_ls_number_reflns 4815
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.046
_refine_ls_R_factor_all 0.0188
_refine_ls_R_factor_gt 0.0180
_refine_ls_shift/su_max 0.002
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0278P)^2^+1.2359P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0494
_refine_ls_wR_factor_ref 0.0501
_reflns_number_gt 4638
_reflns_number_total 4815
_reflns_threshold_expression I>2\s(I)
_iucr_refine_instructions_details
;
TITL I in P2(1)/n
CELL 0.71073 12.1226 14.6299 12.2580 90.000 116.862 90.000
ZERR 4.00 0.0010 0.0012 0.0010 0.000 0.001 0.000
LATT 1
SYMM 0.5-X, 0.5+Y, 0.5-Z
SFAC C H N Cl Pd
UNIT 84 68 12 8 4
L.S. 12
ACTA
bond $H
FMAP 2
PLAN 5
size 0.5 0.32 0.24
wpdb -2
HTAB
conf
WGHT 0.027600 1.235000
FVAR 0.366370
TEMP -168
MOLE 1
Pd1 5 0.683785 0.080530 0.528942 11.000000 0.009820 0.011100 =
0.011070 -0.000100 0.004920 0.000660
Cl1 4 0.493955 0.148817 0.436949 11.000000 0.013240 0.019390 =
0.015630 0.002760 0.006290 0.004940
Cl2 4 0.690380 0.071760 0.345404 11.000000 0.016380 0.018830 =
0.014060 0.000630 0.008710 0.000340
N1 3 0.682323 0.096289 0.692954 11.000000 0.012490 0.011650 =
0.014210 -0.000540 0.006560 0.000910
N2 3 0.932458 0.069578 0.727696 11.000000 0.012060 0.014010 =
0.014380 -0.002370 0.005550 -0.000300
N3 3 0.855482 0.024981 0.623057 11.000000 0.011700 0.013780 =
0.013000 -0.001800 0.005040 -0.000740
C1 1 0.583894 0.073875 0.710177 11.000000 0.013210 0.014340 =
0.016150 0.000170 0.006340 0.000180
AFIX 43
H1 2 0.515061 0.044917 0.645891 11.000000 -1.200000
AFIX 0
C2 1 0.580378 0.092014 0.819617 11.000000 0.017910 0.018060 =
0.019560 0.000350 0.011610 0.000200
AFIX 43
H2 2 0.510206 0.075207 0.830347 11.000000 -1.200000
AFIX 0
C3 1 0.680093 0.134824 0.912969 11.000000 0.022910 0.021840 =
0.017150 -0.003270 0.012090 -0.000530
AFIX 43
H3 2 0.678451 0.149337 0.987761 11.000000 -1.200000
AFIX 0
C4 1 0.783102 0.156343 0.895530 11.000000 0.018010 0.018210 =
0.016120 -0.004340 0.007070 -0.001150
AFIX 43
H4 2 0.853222 0.184853 0.958824 11.000000 -1.200000
AFIX 0
C5 1 0.781811 0.135627 0.784875 11.000000 0.013320 0.012050 =
0.015880 -0.000580 0.006760 0.001090
C6 1 0.889943 0.154692 0.758560 11.000000 0.013910 0.012240 =
0.017520 -0.002550 0.007680 -0.000510
AFIX 23
H6A 2 0.864640 0.198253 0.689621 11.000000 -1.200000
H6B 2 0.958170 0.182727 0.831239 11.000000 -1.200000
AFIX 0
C7 1 1.044857 0.028228 0.782364 11.000000 0.011900 0.016420 =
0.015430 0.001440 0.006430 0.000310
C8 1 1.148942 0.061414 0.895556 11.000000 0.013900 0.014830 =
0.015380 0.000910 0.005140 0.000710
C9 1 1.135587 0.083006 0.999958 11.000000 0.016120 0.020220 =
0.019110 -0.000040 0.008510 0.000020
AFIX 43
H9 2 1.056820 0.078318 0.998612 11.000000 -1.200000
AFIX 0
C10 1 1.237820 0.111455 1.106236 11.000000 0.023140 0.020620 =
0.015160 -0.001310 0.007400 0.000660
AFIX 43
H10 2 1.228602 0.126037 1.177200 11.000000 -1.200000
AFIX 0
C11 1 1.353078 0.118475 1.108368 11.000000 0.019490 0.017840 =
0.016410 -0.000300 0.002730 -0.001260
AFIX 43
H11 2 1.422662 0.137602 1.180892 11.000000 -1.200000
AFIX 0
C12 1 1.366643 0.097571 1.004647 11.000000 0.013410 0.022900 =
0.019910 0.001030 0.004780 -0.002110
AFIX 43
H12 2 1.445439 0.103078 1.006235 11.000000 -1.200000
AFIX 0
C13 1 1.265374 0.068539 0.898137 11.000000 0.015040 0.019360 =
0.015760 0.001370 0.006280 0.000060
AFIX 43
H13 2 1.275255 0.053653 0.827621 11.000000 -1.200000
AFIX 0
C14 1 1.039303 -0.045625 0.710055 11.000000 0.013080 0.015740 =
0.017630 0.000640 0.006390 0.002020
AFIX 43
H14 2 1.103907 -0.087790 0.723916 11.000000 -1.200000
AFIX 0
C15 1 0.919713 -0.046422 0.612020 11.000000 0.013430 0.013280 =
0.015860 0.000580 0.008030 0.000640
C16 1 0.867616 -0.113263 0.511637 11.000000 0.014060 0.012300 =
0.013820 0.000690 0.006740 0.000980
C17 1 0.944383 -0.151536 0.466075 11.000000 0.015800 0.016140 =
0.021410 0.000280 0.011030 0.000270
AFIX 43
H17 2 1.029568 -0.135831 0.501522 11.000000 -1.200000
AFIX 0
C18 1 0.895412 -0.212687 0.368640 11.000000 0.024150 0.015880 =
0.022210 -0.000220 0.016240 0.001460
AFIX 43
H18 2 0.947488 -0.238451 0.337597 11.000000 -1.200000
AFIX 0
C19 1 0.771004 -0.236369 0.316391 11.000000 0.025170 0.013420 =
0.016020 -0.000580 0.009330 -0.000740
AFIX 43
H19 2 0.737554 -0.276627 0.248276 11.000000 -1.200000
AFIX 0
C20 1 0.695818 -0.200806 0.364381 11.000000 0.015690 0.013480 =
0.018930 0.001440 0.005220 -0.000160
AFIX 43
H20 2 0.611335 -0.218295 0.330537 11.000000 -1.200000
AFIX 0
C21 1 0.743852 -0.139638 0.461884 11.000000 0.014830 0.013500 =
0.018750 0.000550 0.008860 0.001800
AFIX 43
H21 2 0.692151 -0.115803 0.494608 11.000000 -1.200000
AFIX 0
HKLF 4
END
;
_[local]_cod_data_source_file ku3079.cif
_[local]_cod_data_source_block I
_[local]_cod_cif_authors_sg_H-M 'P 21/n'
_cod_database_code 2018639
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
_atom_site_symmetry_multiplicity
Pd Pd1 0.683785(8) 0.080530(6) 0.528942(8) 0.01059(4) Uani d . 1 1
Cl Cl1 0.49395(3) 0.14882(2) 0.43695(3) 0.01617(7) Uani d . 1 1
Cl Cl2 0.69038(3) 0.07176(2) 0.34540(3) 0.01573(7) Uani d . 1 1
N N1 0.68232(10) 0.09629(8) 0.69295(10) 0.0126(2) Uani d . 1 1
N N2 0.93246(11) 0.06958(7) 0.72770(11) 0.0136(2) Uani d . 1 1
N N3 0.85548(10) 0.02498(8) 0.62306(10) 0.0130(2) Uani d . 1 1
C C1 0.58389(13) 0.07388(9) 0.71018(13) 0.0147(2) Uani d . 1 1
H H1 0.5151 0.0449 0.6459 0.018 Uiso calc R 1 1
C C2 0.58038(13) 0.09201(9) 0.81962(13) 0.0173(3) Uani d . 1 1
H H2 0.5102 0.0752 0.8303 0.021 Uiso calc R 1 1
C C3 0.68009(13) 0.13482(10) 0.91297(13) 0.0195(3) Uani d . 1 1
H H3 0.6785 0.1493 0.9878 0.023 Uiso calc R 1 1
C C4 0.78310(13) 0.15634(9) 0.89553(13) 0.0177(3) Uani d . 1 1
H H4 0.8532 0.1849 0.9588 0.021 Uiso calc R 1 1
C C5 0.78181(12) 0.13563(9) 0.78487(12) 0.0137(2) Uani d . 1 1
C C6 0.88994(12) 0.15469(9) 0.75856(12) 0.0143(2) Uani d . 1 1
H H6A 0.8646 0.1983 0.6896 0.017 Uiso calc R 1 1
H H6B 0.9582 0.1827 0.8312 0.017 Uiso calc R 1 1
C C7 1.04486(12) 0.02823(9) 0.78236(12) 0.0145(2) Uani d . 1 1
C C8 1.14894(12) 0.06141(9) 0.89556(12) 0.0153(2) Uani d . 1 1
C C9 1.13559(14) 0.08301(9) 0.99996(14) 0.0183(3) Uani d . 1 1
H H9 1.0568 0.0783 0.9986 0.022 Uiso calc R 1 1
C C10 1.23782(14) 0.11145(10) 1.10624(13) 0.0201(3) Uani d . 1 1
H H10 1.2286 0.1260 1.1772 0.024 Uiso calc R 1 1
C C11 1.35308(13) 0.11847(10) 1.10837(13) 0.0199(3) Uani d . 1 1
H H11 1.4227 0.1376 1.1809 0.024 Uiso calc R 1 1
C C12 1.36664(13) 0.09757(10) 1.00465(13) 0.0198(3) Uani d . 1 1
H H12 1.4454 0.1031 1.0062 0.024 Uiso calc R 1 1
C C13 1.26537(13) 0.06854(10) 0.89814(13) 0.0170(3) Uani d . 1 1
H H13 1.2753 0.0537 0.8276 0.020 Uiso calc R 1 1
C C14 1.03930(12) -0.04562(9) 0.71005(12) 0.0157(2) Uani d . 1 1
H H14 1.1039 -0.0878 0.7239 0.019 Uiso calc R 1 1
C C15 0.91971(12) -0.04642(9) 0.61202(12) 0.0137(2) Uani d . 1 1
C C16 0.86762(12) -0.11326(9) 0.51164(12) 0.0132(2) Uani d . 1 1
C C17 0.94438(13) -0.15154(9) 0.46607(13) 0.0168(3) Uani d . 1 1
H H17 1.0296 -0.1358 0.5015 0.020 Uiso calc R 1 1
C C18 0.89541(14) -0.21269(9) 0.36864(13) 0.0186(3) Uani d . 1 1
H H18 0.9475 -0.2385 0.3376 0.022 Uiso calc R 1 1
C C19 0.77100(14) -0.23637(9) 0.31639(12) 0.0182(3) Uani d . 1 1
H H19 0.7376 -0.2766 0.2483 0.022 Uiso calc R 1 1
C C20 0.69582(12) -0.20081(9) 0.36438(12) 0.0170(3) Uani d . 1 1
H H20 0.6113 -0.2183 0.3305 0.020 Uiso calc R 1 1
C C21 0.74385(12) -0.13964(9) 0.46188(12) 0.0152(2) Uani d . 1 1
H H21 0.6922 -0.1158 0.4946 0.018 Uiso calc R 1 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pd1 0.00982(6) 0.01110(6) 0.01107(6) 0.00066(3) 0.00492(4) -0.00010(3)
Cl1 0.01324(14) 0.01939(15) 0.01563(14) 0.00494(11) 0.00629(11) 0.00276(11)
Cl2 0.01638(15) 0.01883(15) 0.01406(14) 0.00034(11) 0.00871(12) 0.00063(11)
N1 0.0125(5) 0.0117(5) 0.0142(5) 0.0009(4) 0.0066(4) -0.0005(4)
N2 0.0121(5) 0.0140(5) 0.0144(5) -0.0003(4) 0.0055(4) -0.0024(4)
N3 0.0117(5) 0.0138(5) 0.0130(5) -0.0007(4) 0.0050(4) -0.0018(4)
C1 0.0132(6) 0.0143(6) 0.0161(6) 0.0002(4) 0.0063(5) 0.0002(4)
C2 0.0179(6) 0.0181(6) 0.0196(7) 0.0002(5) 0.0116(5) 0.0004(5)
C3 0.0229(7) 0.0218(7) 0.0172(6) -0.0005(5) 0.0121(5) -0.0033(5)
C4 0.0180(6) 0.0182(6) 0.0161(6) -0.0011(5) 0.0071(5) -0.0043(5)
C5 0.0133(6) 0.0121(5) 0.0159(6) 0.0011(4) 0.0068(5) -0.0006(5)
C6 0.0139(6) 0.0122(6) 0.0175(6) -0.0005(4) 0.0077(5) -0.0026(4)
C7 0.0119(5) 0.0164(6) 0.0154(6) 0.0003(5) 0.0064(5) 0.0014(5)
C8 0.0139(6) 0.0148(6) 0.0154(6) 0.0007(5) 0.0051(5) 0.0009(5)
C9 0.0161(7) 0.0202(7) 0.0191(7) 0.0000(5) 0.0085(6) 0.0000(5)
C10 0.0231(7) 0.0206(7) 0.0152(6) 0.0007(5) 0.0074(5) -0.0013(5)
C11 0.0195(6) 0.0178(6) 0.0164(6) -0.0013(5) 0.0027(5) -0.0003(5)
C12 0.0134(6) 0.0229(7) 0.0199(7) -0.0021(5) 0.0048(5) 0.0010(5)
C13 0.0150(6) 0.0194(6) 0.0158(6) 0.0001(5) 0.0063(5) 0.0014(5)
C14 0.0131(6) 0.0157(6) 0.0176(6) 0.0020(5) 0.0064(5) 0.0006(5)
C15 0.0134(6) 0.0133(6) 0.0159(6) 0.0006(5) 0.0080(5) 0.0006(5)
C16 0.0141(6) 0.0123(6) 0.0138(6) 0.0010(4) 0.0067(5) 0.0007(4)
C17 0.0158(6) 0.0161(6) 0.0214(6) 0.0003(5) 0.0110(5) 0.0003(5)
C18 0.0241(7) 0.0159(6) 0.0222(7) 0.0015(5) 0.0162(6) -0.0002(5)
C19 0.0252(7) 0.0134(6) 0.0160(6) -0.0007(5) 0.0093(5) -0.0006(5)
C20 0.0157(6) 0.0135(6) 0.0189(6) -0.0002(5) 0.0052(5) 0.0014(5)
C21 0.0148(6) 0.0135(6) 0.0187(6) 0.0018(5) 0.0089(5) 0.0005(5)
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
N1 Pd1 N3 87.04(4) yes
N1 Pd1 Cl1 88.95(3) yes
N3 Pd1 Cl1 175.55(3) yes
N1 Pd1 Cl2 176.44(3) yes
N3 Pd1 Cl2 93.08(3) yes
Cl1 Pd1 Cl2 90.808(12) yes
C1 N1 C5 119.63(12) ?
C1 N1 Pd1 122.24(9) ?
C5 N1 Pd1 118.02(9) ?
C7 N2 N3 111.00(11) ?
C7 N2 C6 130.09(11) ?
N3 N2 C6 118.66(11) ?
C15 N3 N2 106.55(10) ?
C15 N3 Pd1 137.90(9) ?
N2 N3 Pd1 115.56(8) ?
N1 C1 C2 121.54(13) ?
N1 C1 H1 119.2 ?
C2 C1 H1 119.2 ?
C3 C2 C1 119.31(13) ?
C3 C2 H2 120.3 ?
C1 C2 H2 120.3 ?
C2 C3 C4 118.93(13) ?
C2 C3 H3 120.5 ?
C4 C3 H3 120.5 ?
C5 C4 C3 119.12(13) ?
C5 C4 H4 120.4 ?
C3 C4 H4 120.4 ?
N1 C5 C4 121.42(12) ?
N1 C5 C6 115.73(11) ?
C4 C5 C6 122.86(12) ?
N2 C6 C5 109.85(10) ?
N2 C6 H6A 109.7 ?
C5 C6 H6A 109.7 ?
N2 C6 H6B 109.7 ?
C5 C6 H6B 109.7 ?
H6A C6 H6B 108.2 ?
N2 C7 C14 106.55(11) ?
N2 C7 C8 123.98(12) ?
C14 C7 C8 129.45(12) ?
C9 C8 C13 119.67(13) ?
C9 C8 C7 122.20(12) ?
C13 C8 C7 118.10(12) ?
C10 C9 C8 120.07(13) ?
C10 C9 H9 120.0 ?
C8 C9 H9 120.0 ?
C11 C10 C9 120.06(13) ?
C11 C10 H10 120.0 ?
C9 C10 H10 120.0 ?
C12 C11 C10 120.06(13) ?
C12 C11 H11 120.0 ?
C10 C11 H11 120.0 ?
C11 C12 C13 120.42(13) ?
C11 C12 H12 119.8 ?
C13 C12 H12 119.8 ?
C12 C13 C8 119.71(13) ?
C12 C13 H13 120.1 ?
C8 C13 H13 120.1 ?
C7 C14 C15 106.75(11) ?
C7 C14 H14 126.6 ?
C15 C14 H14 126.6 ?
N3 C15 C14 109.15(11) ?
N3 C15 C16 123.40(11) ?
C14 C15 C16 127.44(12) ?
C21 C16 C17 119.50(12) ?
C21 C16 C15 121.32(11) ?
C17 C16 C15 119.18(12) ?
C18 C17 C16 119.76(13) ?
C18 C17 H17 120.1 ?
C16 C17 H17 120.1 ?
C19 C18 C17 120.58(13) ?
C19 C18 H18 119.7 ?
C17 C18 H18 119.7 ?
C18 C19 C20 119.61(13) ?
C18 C19 H19 120.2 ?
C20 C19 H19 120.2 ?
C19 C20 C21 120.26(13) ?
C19 C20 H20 119.9 ?
C21 C20 H20 119.9 ?
C20 C21 C16 120.21(12) ?
C20 C21 H21 119.9 ?
C16 C21 H21 119.9 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 N1 2.0317(11) yes
Pd1 N3 2.0381(11) yes
Pd1 Cl1 2.2848(3) yes
Pd1 Cl2 2.2906(4) yes
N1 C1 1.3429(18) ?
N1 C5 1.3518(17) ?
N2 C7 1.3589(17) ?
N2 N3 1.3638(15) ?
N2 C6 1.4613(16) ?
N3 C15 1.3457(17) ?
C1 C2 1.3869(19) ?
C1 H1 0.9500 ?
C2 C3 1.383(2) ?
C2 H2 0.9500 ?
C3 C4 1.395(2) ?
C3 H3 0.9500 ?
C4 C5 1.3830(18) ?
C4 H4 0.9500 ?
C5 C6 1.5107(18) ?
C6 H6A 0.9900 ?
C6 H6B 0.9900 ?
C7 C14 1.3797(19) ?
C7 C8 1.4734(18) ?
C8 C9 1.397(2) ?
C8 C13 1.4013(19) ?
C9 C10 1.395(2) ?
C9 H9 0.9500 ?
C10 C11 1.389(2) ?
C10 H10 0.9500 ?
C11 C12 1.388(2) ?
C11 H11 0.9500 ?
C12 C13 1.394(2) ?
C12 H12 0.9500 ?
C13 H13 0.9500 ?
C14 C15 1.4041(18) ?
C14 H14 0.9500 ?
C15 C16 1.4721(18) ?
C16 C21 1.3946(18) ?
C16 C17 1.4004(18) ?
C17 C18 1.3923(19) ?
C17 H17 0.9500 ?
C18 C19 1.390(2) ?
C18 H18 0.9500 ?
C19 C20 1.390(2) ?
C19 H19 0.9500 ?
C20 C21 1.3926(19) ?
C20 H20 0.9500 ?
C21 H21 0.9500 ?
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
N3 Pd1 N1 C1 -134.67(11)
Cl1 Pd1 N1 C1 47.24(10)
Cl2 Pd1 N1 C1 133.3(5)
N3 Pd1 N1 C5 49.19(10)
Cl1 Pd1 N1 C5 -128.89(9)
Cl2 Pd1 N1 C5 -42.8(6)
C7 N2 N3 C15 0.71(14)
C6 N2 N3 C15 175.58(11)
C7 N2 N3 Pd1 -178.97(9)
C6 N2 N3 Pd1 -4.11(14)
N1 Pd1 N3 C15 137.04(14)
Cl1 Pd1 N3 C15 162.6(3)
Cl2 Pd1 N3 C15 -46.53(13)
N1 Pd1 N3 N2 -43.41(9)
Cl1 Pd1 N3 N2 -17.9(5)
Cl2 Pd1 N3 N2 133.02(9)
C5 N1 C1 C2 1.50(19)
Pd1 N1 C1 C2 -174.58(10)
N1 C1 C2 C3 0.5(2)
C1 C2 C3 C4 -1.7(2)
C2 C3 C4 C5 1.0(2)
C1 N1 C5 C4 -2.25(19)
Pd1 N1 C5 C4 173.99(10)
C1 N1 C5 C6 177.53(11)
Pd1 N1 C5 C6 -6.23(15)
C3 C4 C5 N1 1.0(2)
C3 C4 C5 C6 -178.79(13)
C7 N2 C6 C5 -120.70(14)
N3 N2 C6 C5 65.57(15)
N1 C5 C6 N2 -58.74(15)
C4 C5 C6 N2 121.04(14)
N3 N2 C7 C14 -0.13(15)
C6 N2 C7 C14 -174.25(13)
N3 N2 C7 C8 178.58(12)
C6 N2 C7 C8 4.5(2)
N2 C7 C8 C9 49.9(2)
C14 C7 C8 C9 -131.73(16)
N2 C7 C8 C13 -132.06(14)
C14 C7 C8 C13 46.3(2)
C13 C8 C9 C10 0.0(2)
C7 C8 C9 C10 177.98(13)
C8 C9 C10 C11 0.1(2)
C9 C10 C11 C12 0.3(2)
C10 C11 C12 C13 -0.7(2)
C11 C12 C13 C8 0.7(2)
C9 C8 C13 C12 -0.3(2)
C7 C8 C13 C12 -178.45(13)
N2 C7 C14 C15 -0.48(15)
C8 C7 C14 C15 -179.09(13)
N2 N3 C15 C14 -1.00(14)
Pd1 N3 C15 C14 178.58(10)
N2 N3 C15 C16 178.44(12)
Pd1 N3 C15 C16 -2.0(2)
C7 C14 C15 N3 0.93(15)
C7 C14 C15 C16 -178.48(13)
N3 C15 C16 C21 -34.97(19)
C14 C15 C16 C21 144.36(14)
N3 C15 C16 C17 145.54(13)
C14 C15 C16 C17 -35.1(2)
C21 C16 C17 C18 2.5(2)
C15 C16 C17 C18 -178.02(12)
C16 C17 C18 C19 -0.2(2)
C17 C18 C19 C20 -2.0(2)
C18 C19 C20 C21 1.9(2)
C19 C20 C21 C16 0.3(2)
C17 C16 C21 C20 -2.55(19)
C15 C16 C21 C20 177.96(12)