#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/18/2011807.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_2011807
loop_
_publ_author_name
'Ellis, Dianne D.'
'Spek, Anthony L.'
_publ_section_title
'[η²-(E)-But-2-enedinitrile](N,N'-diphenyl-1,7,7-trimethylbicyclo[2.2.1]heptane-2,3-diimine-N,N')palladium(0)'
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              235
_journal_page_last               236
_journal_paper_doi               10.1107/S0108270100016401
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Pd(C22 H24 N2 )(C4 H2 N2 )]'
_chemical_formula_moiety         'C26 H26 N4 Pd'
_chemical_formula_sum            'C26 H26 N4 Pd'
_chemical_formula_weight         500.91
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90
_cell_angle_beta                 116.024(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8073(13)
_cell_length_b                   10.0751(12)
_cell_length_c                   21.453(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      13.8
_cell_measurement_theta_min      11.4
_cell_volume                     2293.3(5)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'Locally modified CAD4-Version 5 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al. 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .076
_diffrn_reflns_av_sigmaI/netI    .070
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7053
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         1.92
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .829
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          .55
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .25
_refine_diff_density_max         .827
_refine_diff_density_min         -1.457
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5235
_refine_ls_number_restraints     33
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          .051
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          <0.002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0311P)²+2.2454P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .086
_reflns_number_gt                4462
_reflns_number_total             5235
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            gg1030.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011807
_cod_database_fobs_code          2011807
loop_
_symmetry_equiv_pos_as_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_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_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Pd1 .224795(18) .08720(2) .189247(9) .02215(8) Uani d . 1 A . Pd
N1 .3558(2) .1375(3) .14774(12) .0276(5) Uani d . 1 . . N
N2 .1028(2) .1608(2) .08716(11) .0263(5) Uani d . 1 . . N
N3 .4469(3) .1934(3) .37370(14) .0420(7) Uani d . 1 . . N
N4 .0082(3) -.1524(4) .23466(16) .0575(10) Uani d . 1 A . N
C1 .3036(4) .1966(4) .08894(19) .0288(9) Uani d PD .872(4) A 1 C
C2 .3455(4) .2694(4) .04120(19) .0364(8) Uani d PD .872(4) A 1 C
C3 .3040(5) .1768(4) -.0232(2) .0451(11) Uani d PD .872(4) A 1 C
H3A .3393 .2079 -.0549 .054 Uiso calc PR .872(4) A 1 H
H3B .3323 .0845 -.0089 .054 Uiso calc PR .872(4) A 1 H
C4 .1599(5) .1851(4) -.0584(2) .0449(11) Uani d PD .872(4) A 1 C
H4A .1216 .0969 -.0603 .054 Uiso calc PR .872(4) A 1 H
H4B .1286 .2206 -.1061 .054 Uiso calc PR .872(4) A 1 H
C5 .1303(4) .2817(4) -.01120(17) .0369(9) Uani d PD .872(4) A 1 C
H5 .0444 .3225 -.0327 .044 Uiso calc PR .872(4) A 1 H
C6 .1631(4) .2064(3) .05521(16) .0279(8) Uani d PD .872(4) A 1 C
C7 .2395(4) .3787(4) .0129(2) .0404(9) Uani d PD .872(4) A 1 C
C8 .2408(12) .4581(10) -.0483(5) .0616(17) Uani d PD .872(4) A 1 C
H8A .2516 .3970 -.0808 .092 Uiso calc PR .872(4) A 1 H
H8B .3107 .5217 -.0307 .092 Uiso calc PR .872(4) A 1 H
H8C .1610 .5061 -.0721 .092 Uiso calc PR .872(4) A 1 H
C9 .2453(6) .4725(4) .0708(2) .0499(11) Uani d PD .872(4) A 1 C
H9A .1724 .5322 .0525 .075 Uiso calc PR .872(4) A 1 H
H9B .3231 .5248 .0878 .075 Uiso calc PR .872(4) A 1 H
H9C .2442 .4201 .1090 .075 Uiso calc PR .872(4) A 1 H
C10 .4758(3) .3160(4) .0671(2) .0371(8) Uani d PD .872(4) A 1 C
H10A .4955 .3750 .1069 .056 Uiso calc PR .872(4) A 1 H
H10B .4861 .3643 .0303 .056 Uiso calc PR .872(4) A 1 H
H10C .5331 .2397 .0816 .056 Uiso calc PR .872(4) A 1 H
C1B .160(2) .238(2) .0699(12) .028(2) Uiso d PD .128(4) A 2 C
C2B .1287(15) .3485(17) .0188(8) .028(2) Uiso d PD .128(4) A 2 C
C3B .1769(19) .4753(19) .0619(11) .028(2) Uiso d PD .128(4) A 2 C
H3B1 .1458 .4817 .0978 .034 Uiso calc PR .128(4) A 2 H
H3B2 .1495 .5551 .0320 .034 Uiso calc PR .128(4) A 2 H
C4B .3246(19) .4610(19) .0961(10) .028(2) Uiso d PD .128(4) A 2 C
H4B1 .3650 .5374 .0847 .034 Uiso calc PR .128(4) A 2 H
H4B2 .3600 .4514 .1471 .034 Uiso calc PR .128(4) A 2 H
C5B .3390(16) .3324(19) .0614(9) .028(2) Uiso d PD .128(4) A 2 C
H5B .4240 .3199 .0627 .034 Uiso calc PR .128(4) A 2 H
C6B .302(2) .225(3) .0987(15) .028(2) Uiso d PD .128(4) A 2 C
C7B .2326(16) .3250(18) -.0087(8) .028(2) Uiso d PD .128(4) A 2 C
C8B .232(5) .454(4) -.0492(19) .028(2) Uiso d PD .128(4) A 2 C
H8B1 .2246 .4310 -.0951 .042 Uiso calc PR .128(4) A 2 H
H8B2 .3100 .5037 -.0233 .042 Uiso calc PR .128(4) A 2 H
H8B3 .1596 .5097 -.0545 .042 Uiso calc PR .128(4) A 2 H
C9B .215(3) .197(2) -.0481(13) .028(2) Uiso d PD .128(4) A 2 C
H9B1 .2871 .1824 -.0581 .042 Uiso calc PR .128(4) A 2 H
H9B2 .1376 .2028 -.0918 .042 Uiso calc PR .128(4) A 2 H
H9B3 .2075 .1237 -.0202 .042 Uiso calc PR .128(4) A 2 H
C10B .0267(16) .3510(17) -.0479(8) .028(2) Uiso d PD .128(4) A 2 C
H10D .0210 .4285 -.0768 .042 Uiso d PR .128(4) A 2 H
H10E -.0354 .3592 -.0294 .042 Uiso d PRD .128(4) A 2 H
H10F .0096 .2703 -.0761 .042 Uiso d PRD .128(4) A 2 H
C11 .4901(3) .1218(3) .18427(15) .0304(6) Uani d . 1 A . C
C12 .5497(3) .0231(4) .1663(2) .0440(8) Uani d . 1 . . C
H12 .5021 -.0348 .1289 .053 Uiso calc R 1 A . H
C13 .6788(4) .0071(4) .2021(2) .0516(9) Uani d . 1 A . C
H13 .7199 -.0614 .1894 .062 Uiso calc R 1 . . H
C14 .7474(3) .0906(4) .25625(19) .0473(9) Uani d . 1 . . C
H14 .8363 .0805 .2807 .057 Uiso calc R 1 A . H
C15 .6877(4) .1886(4) .27494(17) .0473(9) Uani d . 1 A . C
H15 .7356 .2466 .3122 .057 Uiso calc R 1 . . H
C16 .5574(3) .2039(4) .23984(15) .0385(7) Uani d . 1 . . C
H16 .5156 .2696 .2539 .046 Uiso calc R 1 A . H
C17 -.0322(3) .1677(3) .05820(14) .0277(6) Uani d . 1 A . C
C18 -.0848(3) .1911(3) .10305(15) .0330(6) Uani d . 1 . . C
H18 -.0320 .2022 .1512 .040 Uiso calc R 1 A . H
C19 -.2150(3) .1984(3) .07812(17) .0386(7) Uani d . 1 A . C
H19 -.2516 .2151 .1089 .046 Uiso calc R 1 . . H
C20 -.2905(3) .1809(3) .00783(17) .0383(7) Uani d . 1 . . C
H20 -.3795 .1870 -.0098 .046 Uiso calc R 1 A . H
C21 -.2380(3) .1549(3) -.03645(16) .0378(8) Uani d . 1 A . C
H21 -.2911 .1424 -.0844 .045 Uiso calc R 1 . . H
C22 -.1080(3) .1467(3) -.01225(15) .0330(7) Uani d . 1 . . C
H22 -.0718 .1271 -.0430 .040 Uiso calc RD 1 A . H
C23 .3771(3) .1190(3) .33632(14) .0297(6) Uani d . 1 A . C
C24 .2913(3) .0241(3) .28937(13) .0275(6) Uani d . 1 . . C
H24 .3162 -.0663 .2956 .033 Uiso d R 1 A . H
C25 .1575(3) .0477(3) .26053(13) .0280(6) Uani d . 1 A . C
H25 .1238 .1236 .2719 .034 Uiso d R 1 . . H
C26 .0750(3) -.0644(4) .24611(15) .0365(7) Uani d . 1 . . C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -.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
C24 Pd1 C25 41.31(11) y
C24 Pd1 N1 119.61(11) ?
C25 Pd1 N1 159.63(10) y
C24 Pd1 N2 162.56(11) y
C25 Pd1 N2 121.33(11) ?
N1 Pd1 N2 77.31(9) y
C1 N1 C6B 16.1(15) ?
C1 N1 C11 121.8(3) ?
C6B N1 C11 123.2(11) ?
C1 N1 Pd1 113.2(2) ?
C6B N1 Pd1 107.8(12) ?
C11 N1 Pd1 124.65(19) ?
C1B N2 C6 21.2(13) ?
C1B N2 C17 120.5(11) ?
C6 N2 C17 121.8(3) ?
C1B N2 Pd1 108.8(11) ?
C6 N2 Pd1 112.9(2) ?
C17 N2 Pd1 125.17(19) ?
N1 C1 C6 117.4(3) ?
N1 C1 C2 137.3(4) ?
C6 C1 C2 105.3(3) ?
C10 C2 C1 120.0(3) ?
C10 C2 C3 113.4(4) ?
C1 C2 C3 104.0(3) ?
C10 C2 C7 116.6(3) ?
C1 C2 C7 99.2(3) ?
C3 C2 C7 100.9(3) ?
C4 C3 C2 104.7(3) ?
C4 C3 H3A 110.8 ?
C2 C3 H3A 110.8 ?
C4 C3 H3B 110.8 ?
C2 C3 H3B 110.8 ?
H3A C3 H3B 108.9 ?
C3 C4 C5 103.5(3) ?
C3 C4 H4A 111.1 ?
C5 C4 H4A 111.1 ?
C3 C4 H4B 111.1 ?
C5 C4 H4B 111.1 ?
H4A C4 H4B 109.0 ?
C6 C5 C7 100.1(3) ?
C6 C5 C4 105.3(3) ?
C7 C5 C4 103.0(4) ?
C6 C5 H5 115.5 ?
C7 C5 H5 115.5 ?
C4 C5 H5 115.5 ?
C6 C5 H10F 125.9 ?
C7 C5 H10F 133.3 ?
C4 C5 H10F 74.9 ?
H5 C5 H10F 40.9 ?
N2 C6 C1 118.7(3) ?
N2 C6 C5 136.0(4) ?
C1 C6 C5 105.2(3) ?
C5 C7 C9 113.6(4) ?
C5 C7 C8 111.6(5) ?
C9 C7 C8 110.8(6) ?
C5 C7 C2 95.4(3) ?
C9 C7 C2 111.8(4) ?
C8 C7 C2 112.8(6) ?
N2 C1B C2B 136.3(19) ?
N2 C1B C6B 119.6(17) ?
C2B C1B C6B 103.8(15) ?
C10B C2B C1B 125.9(16) ?
C10B C2B C3B 121.5(15) ?
C1B C2B C3B 105.8(15) ?
C10B C2B C7B 94.6(12) ?
C1B C2B C7B 100.2(13) ?
C3B C2B C7B 101.8(13) ?
C2B C3B C4B 104.3(13) ?
C2B C3B H3B1 110.9 ?
C4B C3B H3B1 110.9 ?
C2B C3B H3B2 110.9 ?
C4B C3B H3B2 110.9 ?
H3B1 C3B H3B2 108.9 ?
C5B C4B C3B 100.7(13) ?
C5B C4B H4B1 111.6 ?
C3B C4B H4B1 111.6 ?
C5B C4B H4B2 111.6 ?
C3B C4B H4B2 111.6 ?
H4B1 C4B H4B2 109.4 ?
C7B C5B C6B 100.7(14) ?
C7B C5B C4B 108.0(13) ?
C6B C5B C4B 103.0(16) ?
C7B C5B H5B 114.6 ?
C6B C5B H5B 114.6 ?
C4B C5B H5B 114.6 ?
N1 C6B C1B 116.7(18) ?
N1 C6B C5B 139(2) ?
C1B C6B C5B 104.4(15) ?
C5B C7B C9B 117.6(16) ?
C5B C7B C8B 109(2) ?
C9B C7B C8B 116(2) ?
C5B C7B C2B 93.7(11) ?
C9B C7B C2B 113.2(16) ?
C8B C7B C2B 105(2) ?
C7B C8B H8B1 109.5 ?
C7B C8B H8B2 109.5 ?
H8B1 C8B H8B2 109.5 ?
C7B C8B H8B3 109.5 ?
H8B1 C8B H8B3 109.5 ?
H8B2 C8B H8B3 109.5 ?
C7B C9B H9B1 109.5 ?
C7B C9B H9B2 109.5 ?
H9B1 C9B H9B2 109.5 ?
C7B C9B H9B3 109.5 ?
H9B1 C9B H9B3 109.5 ?
H9B2 C9B H9B3 109.5 ?
C2B C10B H10D 116.5 ?
C2B C10B H10E 92.7 ?
H10D C10B H10E 109.5 ?
C2B C10B H10F 117.7 ?
H10D C10B H10F 109.5 ?
H10E C10B H10F 109.5 ?
C12 C11 C16 120.5(3) ?
C12 C11 N1 120.5(3) ?
C16 C11 N1 119.0(3) ?
C11 C12 C13 120.4(3) ?
C11 C12 H12 119.8 ?
C13 C12 H12 119.8 ?
C14 C13 C12 119.8(4) ?
C14 C13 H13 120.1 ?
C12 C13 H13 120.1 ?
C15 C14 C13 120.0(3) ?
C15 C14 H14 120.0 ?
C13 C14 H14 120.0 ?
C14 C15 C16 120.6(3) ?
C14 C15 H15 119.7 ?
C16 C15 H15 119.7 ?
C11 C16 C15 118.8(3) ?
C11 C16 H16 120.6 ?
C15 C16 H16 120.6 ?
C18 C17 C22 120.8(3) ?
C18 C17 N2 117.5(2) ?
C22 C17 N2 121.7(3) ?
C17 C18 C19 120.2(3) ?
C17 C18 H18 119.9 ?
C19 C18 H18 119.9 ?
C20 C19 C18 119.2(3) ?
C20 C19 H19 120.4 ?
C18 C19 H19 120.4 ?
C21 C20 C19 120.6(3) ?
C21 C20 H20 119.7 ?
C19 C20 H20 119.7 ?
C20 C21 C22 121.0(3) ?
C20 C21 H21 119.5 ?
C22 C21 H21 119.5 ?
C21 C22 C17 118.3(3) ?
C21 C22 H22 120.8 ?
C17 C22 H22 120.8 ?
N3 C23 C24 179.0(3) y
C23 C24 C25 119.7(3) y
C23 C24 Pd1 111.0(2) ?
C25 C24 Pd1 69.71(15) ?
C23 C24 H24 117.4 ?
C25 C24 H24 115.6 ?
Pd1 C24 H24 113.6 ?
C26 C25 C24 118.4(3) y
C26 C25 Pd1 116.2(2) ?
C24 C25 Pd1 68.99(17) ?
C26 C25 H25 111.7 ?
C24 C25 H25 122.1 ?
Pd1 C25 H25 112.5 ?
N4 C26 C25 179.1(4) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd1 C24 . 2.037(3) y
Pd1 C25 . 2.047(3) y
Pd1 N1 . 2.157(2) y
Pd1 N2 . 2.157(2) y
N1 C1 . 1.281(5) y
N1 C6B . 1.31(2) ?
N1 C11 . 1.436(4) ?
N2 C1B . 1.19(2) ?
N2 C6 . 1.271(5) y
N2 C17 . 1.436(4) ?
N3 C23 . 1.142(4) ?
N4 C26 . 1.139(5) ?
C1 C6 . 1.495(5) y
C1 C2 . 1.509(5) ?
C2 C10 . 1.465(5) ?
C2 C3 . 1.558(5) ?
C2 C7 . 1.575(6) ?
C3 C4 . 1.531(7) ?
C3 H3A . .9900 ?
C3 H3B . .9900 ?
C4 C5 . 1.552(6) ?
C4 H4A . .9900 ?
C4 H4B . .9900 ?
C5 C6 . 1.507(5) ?
C5 C7 . 1.517(6) ?
C5 H5 . 1.0000 ?
C5 H10F . 1.4967 ?
C7 C9 . 1.538(6) ?
C7 C8 . 1.542(7) ?
C8 H8A . .9800 ?
C8 H8B . .9800 ?
C8 H8C . .9800 ?
C9 H9A . .9800 ?
C9 H9B . .9800 ?
C9 H9C . .9800 ?
C10 H10A . .9800 ?
C10 H10B . .9800 ?
C10 H10C . .9800 ?
C1B C2B . 1.490(17) ?
C1B C6B . 1.511(18) ?
C2B C10B . 1.410(16) ?
C2B C3B . 1.533(17) ?
C2B C7B . 1.595(17) ?
C3B C4B . 1.574(18) ?
C3B H3B1 . .9900 ?
C3B H3B2 . .9900 ?
C4B C5B . 1.540(18) ?
C4B H4B1 . .9900 ?
C4B H4B2 . .9900 ?
C5B C7B . 1.480(16) ?
C5B C6B . 1.520(18) ?
C5B H5B . 1.0000 ?
C7B C9B . 1.502(17) ?
C7B C8B . 1.563(18) ?
C8B H8B1 . .9800 ?
C8B H8B2 . .9800 ?
C8B H8B3 . .9800 ?
C9B H9B1 . .9800 ?
C9B H9B2 . .9800 ?
C9B H9B3 . .9800 ?
C10B H10D . .9800 ?
C10B H10E . .9800 ?
C10B H10F . .9800 ?
C11 C12 . 1.368(5) ?
C11 C16 . 1.381(4) ?
C12 C13 . 1.383(5) ?
C12 H12 . .9500 ?
C13 C14 . 1.374(6) ?
C13 H13 . .9500 ?
C14 C15 . 1.372(6) ?
C14 H14 . .9500 ?
C15 C16 . 1.393(5) ?
C15 H15 . .9500 ?
C16 H16 . .9500 ?
C17 C18 . 1.375(5) ?
C17 C22 . 1.394(4) ?
C18 C19 . 1.390(5) ?
C18 H18 . .9500 ?
C19 C20 . 1.386(4) ?
C19 H19 . .9500 ?
C20 C21 . 1.368(5) ?
C20 H20 . .9500 ?
C21 C22 . 1.390(5) ?
C21 H21 . .9500 ?
C22 H22 . .9500 ?
C23 C24 . 1.435(4) y
C24 C25 . 1.441(4) y
C24 H24 . .9490 ?
C25 C26 . 1.433(4) y
C25 H25 . .9426 ?
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
C3 H3A N3 4_565 .99 2.58 3.566(6) 173.5 n
C4 H4B N4 3 .99 2.60 3.429(5) 141.1 n
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_publ_flag
C24 Pd1 N1 C1 -168.8(2) ?
C25 Pd1 N1 C1 -151.0(3) ?
N2 Pd1 N1 C1 6.7(2) ?
C24 Pd1 N1 C6B -152.6(15) ?
C25 Pd1 N1 C6B -134.8(15) ?
N2 Pd1 N1 C6B 22.9(15) ?
C24 Pd1 N1 C11 4.4(3) ?
C25 Pd1 N1 C11 22.2(5) ?
N2 Pd1 N1 C11 179.9(3) ?
C24 Pd1 N2 C1B 139.1(14) ?
C25 Pd1 N2 C1B 143.5(14) ?
N1 Pd1 N2 C1B -27.5(14) ?
C24 Pd1 N2 C6 161.4(3) ?
C25 Pd1 N2 C6 165.9(2) ?
N1 Pd1 N2 C6 -5.2(2) ?
C24 Pd1 N2 C17 -14.5(5) ?
C25 Pd1 N2 C17 -10.1(3) ?
N1 Pd1 N2 C17 178.8(2) ?
C6B N1 C1 C6 -81(4) ?
C11 N1 C1 C6 179.5(3) ?
Pd1 N1 C1 C6 -7.1(4) ?
C6B N1 C1 C2 96(4) ?
C11 N1 C1 C2 -3.7(6) ?
Pd1 N1 C1 C2 169.7(4) ?
N1 C1 C2 C10 -16.3(7) ?
C6 C1 C2 C10 160.8(3) ?
N1 C1 C2 C3 111.9(5) ?
C6 C1 C2 C3 -71.0(4) ?
N1 C1 C2 C7 -144.3(4) ?
C6 C1 C2 C7 32.8(3) ?
C10 C2 C3 C4 -158.1(3) ?
C1 C2 C3 C4 69.8(4) ?
C7 C2 C3 C4 -32.7(4) ?
C2 C3 C4 C5 -.1(4) ?
C3 C4 C5 C6 -69.8(4) ?
C3 C4 C5 C7 34.6(4) ?
C1B N2 C6 C1 86(3) ?
C17 N2 C6 C1 179.5(3) ?
Pd1 N2 C6 C1 3.4(4) ?
C1B N2 C6 C5 -89(3) ?
C17 N2 C6 C5 4.5(6) ?
Pd1 N2 C6 C5 -171.6(3) ?
N1 C1 C6 N2 2.6(5) ?
C2 C1 C6 N2 -175.1(3) ?
N1 C1 C6 C5 179.0(3) ?
C2 C1 C6 C5 1.2(4) ?
C7 C5 C6 N2 139.1(4) ?
C4 C5 C6 N2 -114.3(5) ?
C7 C5 C6 C1 -36.3(4) ?
C4 C5 C6 C1 70.3(4) ?
C6 C5 C7 C9 -61.8(4) ?
C4 C5 C7 C9 -170.2(4) ?
C6 C5 C7 C8 172.0(6) ?
C4 C5 C7 C8 63.6(7) ?
C6 C5 C7 C2 54.9(3) ?
C4 C5 C7 C2 -53.5(3) ?
C10 C2 C7 C5 175.8(3) ?
C1 C2 C7 C5 -53.8(3) ?
C3 C2 C7 C5 52.5(3) ?
C10 C2 C7 C9 -66.1(5) ?
C1 C2 C7 C9 64.3(4) ?
C3 C2 C7 C9 170.6(3) ?
C10 C2 C7 C8 59.6(7) ?
C1 C2 C7 C8 -170.0(6) ?
C3 C2 C7 C8 -63.7(6) ?
C6 N2 C1B C2B 96(4) ?
C17 N2 C1B C2B -4(4) ?
Pd1 N2 C1B C2B -159(3) ?
C6 N2 C1B C6B -77(3) ?
C17 N2 C1B C6B -177.4(19) ?
Pd1 N2 C1B C6B 28(3) ?
N2 C1B C2B C10B -37(4) ?
C6B C1B C2B C10B 137(2) ?
N2 C1B C2B C3B 114(3) ?
C6B C1B C2B C3B -72(2) ?
N2 C1B C2B C7B -140(3) ?
C6B C1B C2B C7B 34(2) ?
C10B C2B C3B C4B -139.0(18) ?
C1B C2B C3B C4B 68.2(19) ?
C7B C2B C3B C4B -36.1(18) ?
C2B C3B C4B C5B 5(2) ?
C3B C4B C5B C7B 31(2) ?
C3B C4B C5B C6B -74.9(18) ?
C1 N1 C6B C1B 95(5) ?
C11 N1 C6B C1B -174.5(17) ?
Pd1 N1 C6B C1B -17(3) ?
C1 N1 C6B C5B -90(6) ?
C11 N1 C6B C5B 0(5) ?
Pd1 N1 C6B C5B 158(3) ?
N2 C1B C6B N1 -8(4) ?
C2B C1B C6B N1 177(2) ?
N2 C1B C6B C5B 176(2) ?
C2B C1B C6B C5B 1(3) ?
C7B C5B C6B N1 147(4) ?
C4B C5B C6B N1 -102(4) ?
C7B C5B C6B C1B -38(2) ?
C4B C5B C6B C1B 74(2) ?
C6B C5B C7B C9B -63(2) ?
C4B C5B C7B C9B -170.2(18) ?
C6B C5B C7B C8B 163(2) ?
C4B C5B C7B C8B 56(3) ?
C6B C5B C7B C2B 55.9(16) ?
C4B C5B C7B C2B -51.6(16) ?
C10B C2B C7B C5B 176.2(14) ?
C1B C2B C7B C5B -56.1(15) ?
C3B C2B C7B C5B 52.6(14) ?
C10B C2B C7B C9B -61.7(18) ?
C1B C2B C7B C9B 66.1(19) ?
C3B C2B C7B C9B 174.8(17) ?
C10B C2B C7B C8B 66(2) ?
C1B C2B C7B C8B -166(2) ?
C3B C2B C7B C8B -58(2) ?
C1 N1 C11 C12 -80.3(4) y
C6B N1 C11 C12 -99.3(18) ?
Pd1 N1 C11 C12 107.1(3) ?
C1 N1 C11 C16 102.6(4) y
C6B N1 C11 C16 83.6(18) ?
Pd1 N1 C11 C16 -70.1(4) ?
C16 C11 C12 C13 -2.1(6) ?
N1 C11 C12 C13 -179.2(3) ?
C11 C12 C13 C14 .2(6) ?
C12 C13 C14 C15 .6(6) ?
C13 C14 C15 C16 .5(6) ?
C12 C11 C16 C15 3.1(5) ?
N1 C11 C16 C15 -179.7(3) ?
C14 C15 C16 C11 -2.3(6) ?
C1B N2 C17 C18 -118.4(16) ?
C6 N2 C17 C18 -143.2(3) y
Pd1 N2 C17 C18 32.4(4) ?
C1B N2 C17 C22 64.0(16) ?
C6 N2 C17 C22 39.2(4) y
Pd1 N2 C17 C22 -145.2(2) ?
C22 C17 C18 C19 -2.1(5) ?
N2 C17 C18 C19 -179.8(3) ?
C17 C18 C19 C20 .4(5) ?
C18 C19 C20 C21 .9(5) ?
C19 C20 C21 C22 -.6(5) ?
C20 C21 C22 C17 -1.1(5) ?
C18 C17 C22 C21 2.4(4) ?
N2 C17 C22 C21 180.0(3) ?
C25 Pd1 C24 C23 -115.0(3) ?
N1 Pd1 C24 C23 55.7(3) ?
N2 Pd1 C24 C23 -109.3(4) ?
N1 Pd1 C24 C25 170.71(16) ?
N2 Pd1 C24 C25 5.7(5) ?
C23 C24 C25 C26 -147.5(3) ?
Pd1 C24 C25 C26 109.2(3) ?
C23 C24 C25 Pd1 103.3(3) ?
C24 Pd1 C25 C26 -112.3(3) ?
N1 Pd1 C25 C26 -136.0(3) ?
N2 Pd1 C25 C26 69.7(3) ?
N1 Pd1 C25 C24 -23.8(4) ?
N2 Pd1 C25 C24 -178.00(16) ?
