#------------------------------------------------------------------------------
#$Date: 2016-02-14 05:40:26 +0100 (dom 14 de feb de 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/02/7010239.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_7010239
loop_
_publ_author_name
'Baker, Murray V.'
'Skelton, Brian W.'
'White, Allan H.'
'Williams, Charlotte C.'
_publ_section_title
;
 Palladium carbene complexes derived from imidazolium-linked
 ortho-cyclophanes
;
_journal_issue                   2
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              111
_journal_paper_doi               10.1039/b007293l
_journal_year                    2001
_chemical_formula_sum            'C50 H58 I2 N14 O12 Pd'
_chemical_formula_weight         1407.33
_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'
_cell_angle_alpha                90.00000
_cell_angle_beta                 102.283(2)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   11.672(2)
_cell_length_b                   15.279(2)
_cell_length_c                   16.558(2)
_cell_measurement_reflns_used    8192
_cell_measurement_temperature    293
_cell_measurement_theta_max      28
_cell_measurement_theta_min      2
_cell_volume                     2885.3(7)
_computing_cell_refinement       'Siemens SAINT (Siemens, 1995)'
_computing_data_collection       'Siemens SMART (Siemens, 1995)'
_computing_data_reduction        'xtal ADDREF SORTRF'
_computing_molecular_graphics    xtal
_computing_publication_material  'xtal BONDLA CIFIO'
_computing_structure_refinement  'xtal CRYLSQ'
_computing_structure_solution    xtal
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type
;
Bruker SMART CCD diffractometer
;
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_detector       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_av_sigmaI/netI    .017
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            33318
_diffrn_reflns_theta_max         29.1
_diffrn_reflns_theta_min         1.79
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  .862
_exptl_absorpt_correction_T_min  .759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 SADABS; Sheldrick, 1996
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.62
_exptl_crystal_description       prism
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .28
_exptl_crystal_size_min          .22
_refine_diff_density_max         .858
_refine_diff_density_min         -.659
_refine_ls_goodness_of_fit_all   1.022
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6555
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          .027
_refine_ls_R_factor_gt           .023
_refine_ls_shift/su_max          .03
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .033
_refine_ls_wR_factor_ref         .032
_reflns_d_resolution_high        .731
_reflns_d_resolution_low         11.379
_reflns_Friedel_coverage         0
_reflns_limit_h_max              15
_reflns_limit_h_min              0
_reflns_limit_k_max              20
_reflns_limit_k_min              0
_reflns_limit_l_max              21
_reflns_limit_l_min              -22
_reflns_number_gt                6555
_reflns_number_total             7270
_reflns_threshold_expression     'F    > 4.00 sig(F   )'
_cod_data_source_file            b007293l.txt
_cod_data_source_block           ccw325
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      P_1_21/c_1
_cod_original_formula_sum        'C50 H58 I2 N14 O12 Pd1'
_cod_database_code               7010239
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,1/2-z
-x,-y,-z
+x,1/2-y,1/2+z
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_calc_attached_atom
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd 1.00000 .00000 .00000 .01340(8) Uani ? ? 1.00000 ? ?
I 1.266381(11) .154919(9) .434942(8) .03023(7) Uani ? ? 1.00000 ? ?
C1 1.07658(16) .00031(12) .22009(11) .0203(7) Uani ? ? 1.00000 ? ?
C11 .98093(15) -.02934(12) .26355(11) .0198(7) Uani ? ? 1.00000 ? ?
C12 .88579(15) -.08106(11) .22515(11) .0194(7) Uani ? ? 1.00000 ? ?
C13 .80344(17) -.10793(13) .27007(12) .0238(8) Uani ? ? 1.00000 ? ?
C14 .81268(17) -.08344(14) .35187(12) .0267(8) Uani ? ? 1.00000 ? ?
C15 .90622(18) -.03166(14) .38957(12) .0271(9) Uani ? ? 1.00000 ? ?
C16 .98989(18) -.00523(13) .34630(12) .0244(8) Uani ? ? 1.00000 ? ?
C2 .95798(15) .22293(12) -.00073(11) .0197(7) Uani ? ? 1.00000 ? ?
N21 1.04789(13) .08282(10) .17467(9) .0181(6) Uani ? ? 1.00000 ? ?
C22 1.02099(14) .09299(11) .09123(10) .0166(7) Uani ? ? 1.00000 ? ?
N23 .99570(13) .17936(10) .07967(9) .0177(6) Uani ? ? 1.00000 ? ?
C24 1.00818(17) .22271(12) .15478(11) .0224(8) Uani ? ? 1.00000 ? ?
C25 1.04136(17) .16209(12) .21427(11) .0227(8) Uani ? ? 1.00000 ? ?
C3 .74038(16) .11760(12) -.07792(11) .0200(7) Uani ? ? 1.00000 ? ?
C31 .73430(16) .21111(12) -.04943(11) .0205(7) Uani ? ? 1.00000 ? ?
C32 .83482(15) .25978(12) -.01359(10) .0194(7) Uani ? ? 1.00000 ? ?
C33 .82151(18) .34673(12) .00829(12) .0253(8) Uani ? ? 1.00000 ? ?
C34 .7118(2) .38571(14) -.00279(14) .0309(9) Uani ? ? 1.00000 ? ?
C35 .6129(2) .33798(14) -.03748(14) .0316(10) Uani ? ? 1.00000 ? ?
C36 .62462(17) .25144(13) -.06080(13) .0262(8) Uani ? ? 1.00000 ? ?
C4 .86627(17) -.10937(12) .13575(11) .0207(7) Uani ? ? 1.00000 ? ?
N41 .74302(12) .05417(10) -.01083(9) .0177(6) Uani ? ? 1.00000 ? ?
C42 .83270(15) -.00053(11) .02051(10) .0163(7) Uani ? ? 1.00000 ? ?
N43 .79549(12) -.04500(10) .08045(9) .0179(6) Uani ? ? 1.00000 ? ?
C44 .68386(16) -.01833(13) .08707(12) .0237(8) Uani ? ? 1.00000 ? ?
C45 .65093(15) .04379(13) .02938(12) .0235(8) Uani ? ? 1.00000 ? ?
C10 .7485(3) .1648(2) .2584(2) .0527(15) Uani ? ? 1.00000 ? ?
N10 .79733(19) .25464(14) .25796(13) .0400(10) Uani ? ? 1.00000 ? ?
O11 .88619(17) .27127(13) .30796(11) .0476(9) Uani ? ? 1.00000 ? ?
O12 .7494(3) .3078(2) .2089(2) .104(2) Uani ? ? 1.00000 ? ?
C20 .4655(3) -.0525(2) .36156(18) .0472(14) Uani ? ? 1.00000 ? ?
N20 .51882(17) -.04499(15) .28797(13) .0400(10) Uani ? ? 1.00000 ? ?
O21 .51411(17) -.10757(14) .24154(12) .0526(10) Uani ? ? 1.00000 ? ?
O22 .56966(17) .02298(15) .27932(14) .0567(11) Uani ? ? 1.00000 ? ?
C30 .3473(5) .2043(2) .1689(4) .113(3) Uani ? ? 1.00000 ? ?
N30 .37306(18) .11270(14) .15366(13) .0406(10) Uani ? ? 1.00000 ? ?
O31 .4462(2) .09776(19) .11402(15) .0725(15) Uani ? ? 1.00000 ? ?
O32 .31845(16) .05660(13) .18229(13) .0504(10) Uani ? ? 1.00000 ? ?
H1a 1.0936(18) -.0418(14) .1800(13) .015(5) Uiso ? ? 1.00000 ? ?
H1b 1.148(2) .0112(16) .2594(16) .030(6) Uiso ? ? 1.00000 ? ?
H13 .740(3) -.1443(18) .2424(18) .041(7) Uiso ? ? 1.00000 ? ?
H14 .755(2) -.1024(17) .3840(16) .035(7) Uiso ? ? 1.00000 ? ?
H15 .914(2) -.0144(18) .4435(18) .041(7) Uiso ? ? 1.00000 ? ?
H16 1.056(2) .0283(16) .3734(15) .028(6) Uiso ? ? 1.00000 ? ?
H2a .964(2) .1802(15) -.0402(14) .022(5) Uiso ? ? 1.00000 ? ?
H2b 1.015(2) .2734(16) -.0039(14) .024(6) Uiso ? ? 1.00000 ? ?
H24 .997(2) .2831(17) .1588(15) .028(6) Uiso ? ? 1.00000 ? ?
H25 1.062(2) .1666(16) .2701(16) .029(6) Uiso ? ? 1.00000 ? ?
H3a .8075(19) .1085(14) -.1011(13) .017(5) Uiso ? ? 1.00000 ? ?
H3b .672(2) .1049(14) -.1190(14) .019(5) Uiso ? ? 1.00000 ? ?
H33 .889(2) .3809(18) .0314(16) .033(6) Uiso ? ? 1.00000 ? ?
H34 .706(2) .4425(18) .0116(16) .033(6) Uiso ? ? 1.00000 ? ?
H35 .542(2) .3632(18) -.0468(16) .036(7) Uiso ? ? 1.00000 ? ?
H36 .562(2) .2209(17) -.0823(15) .028(6) Uiso ? ? 1.00000 ? ?
H4a .828(2) -.1633(16) .1268(15) .025(6) Uiso ? ? 1.00000 ? ?
H4b .935(2) -.1151(17) .1160(15) .033(6) Uiso ? ? 1.00000 ? ?
H44 .645(2) -.0410(17) .1272(15) .031(6) Uiso ? ? 1.00000 ? ?
H45 .580(2) .0752(16) .0104(15) .028(6) Uiso ? ? 1.00000 ? ?
H10a .699(5) .158(3) .296(4) .13(2) Uiso ? ? 1.00000 ? ?
H10b .693(6) .180(4) .206(4) .15(2) Uiso ? ? 1.00000 ? ?
H10c .795(4) .128(3) .240(3) .102(16) Uiso ? ? 1.00000 ? ?
H20a .425(3) .002(2) .366(2) .058(9) Uiso ? ? 1.00000 ? ?
H20b .535(3) -.065(3) .412(2) .082(12) Uiso ? ? 1.00000 ? ?
H20c .416(3) -.096(2) .352(2) .052(9) Uiso ? ? 1.00000 ? ?
H30a .29476 .20784 .20537 .18300 Uiso ? ? 1.00000 ? ?
H30b .30962 .23143 .11705 .18300 Uiso ? ? 1.00000 ? ?
H30c .42246 .23298 .19157 .18300 Uiso ? ? 1.00000 ? ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_oxidation_number
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C ? 0 100 .002 .002 'Int Tables Vol IV Tables 2.2B and 2.3.1'
H ? 0 116 0 0 'Int Tables Vol IV Tables 2.2B and 2.3.1'
I ? 0 4 -.726 1.812 'Int Tables Vol IV Tables 2.2B and 2.3.1'
N ? 0 28 .004 .003 'Int Tables Vol IV Tables 2.2B and 2.3.1'
O ? 0 24 .008 .006 'Int Tables Vol IV Tables 2.2B and 2.3.1'
Pd ? 0 2 -1.177 1.007 'Int Tables Vol IV Tables 2.2B and 2.3.1'
loop_
_diffrn_attenuator_code
_diffrn_attenuator_scale
? ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C22 Pd C42 . . . 81.35(7) ?
C22 Pd C22 . . '3 755' 180.0000 ?
C22 Pd C42 . . '3 755' 98.65(7) ?
C42 Pd C22 . . '3 755' 98.65(6) ?
C42 Pd C42 . . '3 755' 180.0000 ?
C22 Pd C42 '3 755' . '3 755' 81.35(6) ?
C11 C1 N21 . . . 112.80(15) ?
C11 C1 H1a . . . 113.7(13) ?
C11 C1 H1b . . . 110.6(17) ?
N21 C1 H1a . . . 105.9(13) ?
N21 C1 H1b . . . 105.6(15) ?
H1a C1 H1b . . . 108(2) ?
C1 C11 C12 . . . 122.98(16) ?
C1 C11 C16 . . . 118.36(16) ?
C12 C11 C16 . . . 118.64(18) ?
C11 C12 C13 . . . 119.55(16) ?
C11 C12 C4 . . . 123.06(17) ?
C13 C12 C4 . . . 117.39(15) ?
C12 C13 C14 . . . 121.43(17) ?
C12 C13 H13 . . . 117(2) ?
C14 C13 H13 . . . 121(2) ?
C13 C14 C15 . . . 119.0(2) ?
C13 C14 H14 . . . 122.0(15) ?
C15 C14 H14 . . . 119.0(15) ?
C14 C15 C16 . . . 120.48(18) ?
C14 C15 H15 . . . 120.3(18) ?
C16 C15 H15 . . . 119.2(18) ?
C11 C16 C15 . . . 120.91(17) ?
C11 C16 H16 . . . 118.9(16) ?
C15 C16 H16 . . . 120.2(16) ?
N23 C2 C32 . . . 112.81(16) ?
N23 C2 H2a . . . 105.2(14) ?
N23 C2 H2b . . . 108.4(12) ?
C32 C2 H2a . . . 112.0(13) ?
C32 C2 H2b . . . 108.4(13) ?
H2a C2 H2b . . . 110(2) ?
C1 N21 C22 . . . 126.62(15) ?
C1 N21 C25 . . . 122.45(15) ?
C22 N21 C25 . . . 110.90(14) ?
Pd C22 N21 . . . 129.45(12) ?
Pd C22 N23 . . . 125.57(12) ?
N21 C22 N23 . . . 104.53(14) ?
C2 N23 C22 . . . 125.63(14) ?
C2 N23 C24 . . . 123.31(15) ?
C22 N23 C24 . . . 111.05(14) ?
N23 C24 C25 . . . 106.61(16) ?
N23 C24 H24 . . . 123.0(15) ?
C25 C24 H24 . . . 130.4(14) ?
N21 C25 C24 . . . 106.90(16) ?
N21 C25 H25 . . . 121.3(15) ?
C24 C25 H25 . . . 131.7(15) ?
C31 C3 N41 . . . 112.48(15) ?
C31 C3 H3a . . . 111.2(13) ?
C31 C3 H3b . . . 109.1(14) ?
N41 C3 H3a . . . 108.7(13) ?
N41 C3 H3b . . . 106.6(14) ?
H3a C3 H3b . . . 109(2) ?
C3 C31 C32 . . . 122.71(16) ?
C3 C31 C36 . . . 118.53(16) ?
C32 C31 C36 . . . 118.75(17) ?
C2 C32 C31 . . . 122.88(16) ?
C2 C32 C33 . . . 118.17(16) ?
C31 C32 C33 . . . 118.91(17) ?
C32 C33 C34 . . . 121.66(18) ?
C32 C33 H33 . . . 120.0(16) ?
C34 C33 H33 . . . 118.3(16) ?
C33 C34 C35 . . . 119.6(2) ?
C33 C34 H34 . . . 119.8(16) ?
C35 C34 H34 . . . 120.6(16) ?
C34 C35 C36 . . . 119.6(2) ?
C34 C35 H35 . . . 120.1(17) ?
C36 C35 H35 . . . 120.3(17) ?
C31 C36 C35 . . . 121.52(18) ?
C31 C36 H36 . . . 118.7(17) ?
C35 C36 H36 . . . 119.7(17) ?
C12 C4 N43 . . . 111.45(15) ?
C12 C4 H4a . . . 112.1(16) ?
C12 C4 H4b . . . 114.0(15) ?
N43 C4 H4a . . . 108.0(14) ?
N43 C4 H4b . . . 104.9(15) ?
H4a C4 H4b . . . 106(2) ?
C3 N41 C42 . . . 125.95(16) ?
C3 N41 C45 . . . 122.95(15) ?
C42 N41 C45 . . . 111.10(15) ?
Pd C42 N41 . . . 128.29(13) ?
Pd C42 N43 . . . 126.20(11) ?
N41 C42 N43 . . . 104.44(15) ?
C4 N43 C42 . . . 124.64(15) ?
C4 N43 C44 . . . 123.90(16) ?
C42 N43 C44 . . . 111.34(14) ?
N43 C44 C45 . . . 106.38(17) ?
N43 C44 H44 . . . 123.0(15) ?
C45 C44 H44 . . . 130.6(15) ?
N41 C45 C44 . . . 106.74(16) ?
N41 C45 H45 . . . 119.5(16) ?
C44 C45 H45 . . . 133.6(16) ?
N10 C10 H10a . . . 113(3) ?
N10 C10 H10b . . . 87(3) ?
N10 C10 H10c . . . 109(3) ?
H10a C10 H10b . . . 102(5) ?
H10a C10 H10c . . . 132(5) ?
H10b C10 H10c . . . 101(5) ?
C10 N10 O11 . . . 117.7(2) ?
C10 N10 O12 . . . 120.3(2) ?
O11 N10 O12 . . . 122.0(2) ?
N20 C20 H20a . . . 107(2) ?
N20 C20 H20b . . . 107(2) ?
N20 C20 H20c . . . 106(2) ?
H20a C20 H20b . . . 114(3) ?
H20a C20 H20c . . . 111(3) ?
H20b C20 H20c . . . 112(3) ?
C20 N20 O21 . . . 119.0(2) ?
C20 N20 O22 . . . 117.5(2) ?
O21 N20 O22 . . . 123.4(2) ?
N30 C30 H30a . . . 110.3(4) ?
N30 C30 H30b . . . 109.1(5) ?
N30 C30 H30c . . . 107.0(4) ?
H30a C30 H30b . . . 107.8(5) ?
H30a C30 H30c . . . 112.1(6) ?
H30b C30 H30c . . . 110.4(5) ?
C30 N30 O31 . . . 118.0(3) ?
C30 N30 O32 . . . 117.4(3) ?
O31 N30 O32 . . . 124.5(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Pd C22 . . 2.0501(17) ?
Pd C42 . . 2.0520(18) ?
Pd C22 . '3 755' 2.0501(17) ?
Pd C42 . '3 755' 2.0520(18) ?
C1 C11 . . 1.520(3) ?
C1 N21 . . 1.470(2) ?
C1 H1a . . .98(2) ?
C1 H1b . . .96(2) ?
C11 C12 . . 1.401(2) ?
C11 C16 . . 1.401(3) ?
C12 C13 . . 1.396(3) ?
C12 C4 . . 1.512(2) ?
C13 C14 . . 1.387(3) ?
C13 H13 . . .96(3) ?
C14 C15 . . 1.385(3) ?
C14 H14 . . .98(3) ?
C15 C16 . . 1.388(3) ?
C15 H15 . . .92(3) ?
C16 H16 . . .96(2) ?
C2 N23 . . 1.470(2) ?
C2 C32 . . 1.516(3) ?
C2 H2a . . .94(2) ?
C2 H2b . . 1.02(2) ?
N21 C22 . . 1.359(2) ?
N21 C25 . . 1.387(2) ?
C22 N23 . . 1.357(2) ?
N23 C24 . . 1.389(2) ?
C24 C25 . . 1.348(3) ?
C24 H24 . . .94(3) ?
C25 H25 . . .91(3) ?
C3 C31 . . 1.511(3) ?
C3 N41 . . 1.470(2) ?
C3 H3a . . .95(2) ?
C3 H3b . . .95(2) ?
C31 C32 . . 1.409(2) ?
C31 C36 . . 1.397(3) ?
C32 C33 . . 1.394(3) ?
C33 C34 . . 1.389(3) ?
C33 H33 . . .95(3) ?
C34 C35 . . 1.382(3) ?
C34 H34 . . .91(3) ?
C35 C36 . . 1.392(3) ?
C35 H35 . . .89(3) ?
C36 H36 . . .88(2) ?
C4 N43 . . 1.472(2) ?
C4 H4a . . .93(2) ?
C4 H4b . . .93(3) ?
N41 C42 . . 1.354(2) ?
N41 C45 . . 1.389(3) ?
C42 N43 . . 1.349(2) ?
N43 C44 . . 1.392(2) ?
C44 C45 . . 1.343(3) ?
C44 H44 . . .95(3) ?
C45 H45 . . .95(2) ?
C10 N10 . . 1.488(4) ?
C10 H10a . . .94(7) ?
C10 H10b . . .99(6) ?
C10 H10c . . .88(5) ?
N10 O11 . . 1.208(3) ?
N10 O12 . . 1.199(4) ?
C20 N20 . . 1.486(4) ?
C20 H20a . . .96(3) ?
C20 H20b . . 1.06(4) ?
C20 H20c . . .87(3) ?
N20 O21 . . 1.221(3) ?
N20 O22 . . 1.219(3) ?
C30 N30 . . 1.465(5) ?
C30 H30a . . .950(7) ?
C30 H30b . . .970(6) ?
C30 H30c . . .981(5) ?
N30 O31 . . 1.204(4) ?
N30 O32 . . 1.222(3) ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Pd C1 3.5628(19) . '3 755' ?
Pd C1 3.5628(19) . . ?
Pd C2 3.4410(19) . '3 755' ?
Pd C2 3.4410(19) . . ?
Pd N21 3.0969(15) . '3 755' ?
Pd N21 3.0969(15) . . ?
Pd N23 3.0465(15) . . ?
Pd N23 3.0465(15) . '3 755' ?
Pd C3 3.5231(18) . . ?
Pd C3 3.5231(18) . '3 755' ?
Pd C4 3.431(2) . . ?
Pd C4 3.431(2) . '3 755' ?
Pd N41 3.0798(15) . . ?
Pd N41 3.0798(15) . '3 755' ?
Pd N43 3.0492(16) . . ?
Pd N43 3.0492(16) . '3 755' ?
Pd H1a 3.02(2) . . ?
Pd H1a 3.02(2) . '3 755' ?
Pd H2a 2.84(2) . '3 755' ?
Pd H2a 2.84(2) . . ?
Pd H3a 3.00(2) . . ?
Pd H3a 3.00(2) . '3 755' ?
Pd H4b 2.82(3) . '3 755' ?
Pd H4b 2.82(3) . . ?
I H14 3.17(3) . '3 756' ?
I H16 3.12(2) . . ?
I H25 3.23(2) . . ?
I H35 3.18(3) . '4 655' ?
I H4a 3.08(2) . '2 755' ?
C1 C12 2.567(3) . . ?
C1 C16 2.510(3) . . ?
C1 C22 2.528(2) . . ?
C1 C25 2.504(3) . . ?
C1 H16 2.63(3) . . ?
C1 H25 2.69(2) . . ?
C11 C13 2.417(3) . . ?
C11 C14 2.811(3) . . ?
C11 C15 2.427(3) . . ?
C11 N21 2.491(2) . . ?
C11 C4 2.561(2) . . ?
C11 H1a 2.11(2) . . ?
C11 H1b 2.06(3) . . ?
C11 H16 2.04(2) . . ?
C12 C14 2.428(3) . . ?
C12 C15 2.786(3) . . ?
C12 C16 2.410(2) . . ?
C12 N43 2.466(2) . . ?
C12 H13 2.02(3) . . ?
C12 H4a 2.05(2) . . ?
C12 H4b 2.08(3) . . ?
C13 C15 2.388(3) . . ?
C13 C16 2.761(3) . . ?
C13 C4 2.486(3) . . ?
C13 H14 2.08(3) . . ?
C13 H4a 2.59(3) . . ?
C14 C16 2.407(3) . . ?
C14 H13 2.05(3) . . ?
C14 H15 2.01(3) . . ?
C15 H14 2.05(3) . . ?
C15 H16 2.05(3) . . ?
C16 H1b 2.58(3) . . ?
C16 H15 2.00(3) . . ?
C2 C22 2.515(2) . . ?
C2 C24 2.516(2) . . ?
C2 C31 2.570(2) . . ?
C2 C33 2.498(3) . . ?
C2 H33 2.64(3) . . ?
N21 N23 2.148(2) . . ?
N21 C24 2.197(2) . . ?
N21 H1a 1.97(2) . . ?
N21 H1b 1.96(2) . . ?
N21 H25 2.01(3) . . ?
C22 C24 2.264(3) . . ?
C22 C25 2.262(3) . . ?
C22 C42 2.674(2) . . ?
C22 H1a 2.57(2) . . ?
C22 H2a 2.52(2) . . ?
N23 C25 2.194(2) . . ?
N23 C32 2.487(2) . . ?
N23 H2a 1.94(2) . . ?
N23 H2b 2.04(2) . . ?
N23 H24 2.05(3) . . ?
C24 H25 2.07(3) . . ?
C25 H1b 2.65(2) . . ?
C25 H24 2.08(3) . . ?
C3 C32 2.563(2) . . ?
C3 C36 2.500(3) . . ?
C3 C42 2.516(2) . . ?
C3 C45 2.512(3) . . ?
C3 H36 2.60(3) . . ?
C3 H45 2.69(3) . . ?
C31 C33 2.414(3) . . ?
C31 C34 2.805(3) . . ?
C31 C35 2.434(3) . . ?
C31 N41 2.478(2) . . ?
C31 H2a 2.70(2) . . ?
C31 H3a 2.06(2) . . ?
C31 H3b 2.03(2) . . ?
C31 H36 1.97(2) . . ?
C32 C34 2.430(3) . . ?
C32 C35 2.803(3) . . ?
C32 C36 2.415(3) . . ?
C32 H2a 2.06(2) . . ?
C32 H2b 2.08(2) . . ?
C32 H33 2.04(3) . . ?
C33 C35 2.395(3) . . ?
C33 C36 2.755(3) . . ?
C33 H2b 2.56(2) . . ?
C33 H34 2.00(3) . . ?
C34 C36 2.398(3) . . ?
C34 H33 2.02(3) . . ?
C34 H35 1.99(3) . . ?
C35 H34 2.00(3) . . ?
C35 H36 1.98(3) . . ?
C36 H3b 2.54(2) . . ?
C36 H35 2.00(3) . . ?
C4 C42 2.498(2) . . ?
C4 C44 2.527(3) . . ?
C4 H13 2.58(3) . . ?
N41 N43 2.136(2) . . ?
N41 C44 2.193(3) . . ?
N41 H3a 1.99(2) . . ?
N41 H3b 1.97(2) . . ?
N41 H45 2.03(3) . . ?
C42 C44 2.263(3) . . ?
C42 C45 2.261(3) . . ?
C42 H3a 2.58(2) . . ?
C42 H4b 2.49(2) . . ?
N43 C45 2.190(2) . . ?
N43 H4a 1.97(2) . . ?
N43 H4b 1.94(3) . . ?
N43 H44 2.07(3) . . ?
C44 H45 2.11(2) . . ?
C45 H3b 2.69(2) . . ?
C45 H44 2.09(3) . . ?
C10 O11 2.312(4) . . ?
C10 O12 2.335(5) . . ?
N10 H10a 2.05(6) . . ?
N10 H10b 1.75(6) . . ?
N10 H10c 1.96(5) . . ?
O11 O12 2.106(4) . . ?
O11 H2a 2.59(2) . 4 ?
O11 H3a 2.66(2) . 4 ?
O11 H10c 2.59(5) . . ?
O12 H10b 2.05(6) . . ?
O12 H20c 2.46(3) . '2 655' ?
C20 O21 2.336(4) . . ?
C20 O22 2.317(4) . . ?
N20 H20a 2.00(4) . . ?
N20 H20b 2.05(4) . . ?
N20 H20c 1.92(4) . . ?
O21 O22 2.149(3) . . ?
O21 H13 2.70(3) . . ?
O21 H3b 2.64(2) . '3 655' ?
O21 H20c 2.35(4) . . ?
O22 H10a 2.53(6) . . ?
O22 H20a 2.46(4) . . ?
O22 H20b 2.69(4) . . ?
C30 O31 2.292(6) . . ?
C30 O32 2.300(4) . . ?
N30 H30a 2.004(2) . . ?
N30 H30b 2.004(2) . . ?
N30 H30c 1.987(2) . . ?
O31 O32 2.148(3) . . ?
O31 H45 2.58(3) . . ?
O31 H30b 2.598(3) . . ?
O31 H30c 2.479(3) . . ?
O32 H1b 2.67(3) . '1 455' ?
O32 H3b 2.69(2) . '3 655' ?
O32 H30a 2.368(2) . . ?
H1a H1b 1.56(3) . . ?
H1a H3a 2.17(3) . '3 755' ?
H1a H4b 2.23(3) . . ?
H1b H16 2.37(4) . . ?
H13 H4a 2.37(4) . . ?
H14 H15 2.33(4) . . ?
H15 H16 2.32(4) . . ?
H2a H2b 1.61(3) . . ?
H2a H3a 2.19(3) . . ?
H2a H4b 2.14(4) . '3 755' ?
H2b H33 2.36(4) . . ?
H3a H3b 1.55(3) . . ?
H3b H36 2.34(4) . . ?
H33 H34 2.29(4) . . ?
H34 H35 2.29(4) . . ?
H35 H36 2.28(4) . . ?
H4a H4b 1.49(4) . . ?
H10a H10b 1.51(9) . . ?
H10a H10c 1.66(9) . . ?
H10b H10c 1.45(8) . . ?
H20a H20b 1.69(5) . . ?
H20a H20c 1.52(5) . . ?
H20b H20c 1.60(5) . . ?
H30a H30b 1.55130(17) . . ?
H30a H30c 1.6020(2) . . ?
H30b H30c 1.60196(17) . . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_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
? ? ? ? ? ? ? ? ? ? ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
