#------------------------------------------------------------------------------
#$Date: 2019-11-24 08:18:06 +0100 (dom 24 de nov de 2019) $
#$Revision: 237438 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/82/4088282.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_4088282
loop_
_publ_author_name
'Wu, Hung-Chou'
'Chu, Jean-Ho'
'Li, Chin-Wei'
'Hwang, Long-Chih'
'Wu, Ming-Jung'
_publ_section_title
;
 Palladium-Catalyzed Regioselective Arylation of Pyrazolo[1,5-a]pyridines
 via C--H Activation and Synthetic Applications on P38 Kinase Inhibitors
;
_journal_issue                   2
_journal_name_full               Organometallics
_journal_page_first              288
_journal_paper_doi               10.1021/acs.organomet.5b00988
_journal_volume                  35
_journal_year                    2016
_chemical_formula_moiety         'C66 H66 N12 O24 Pd3'
_chemical_formula_sum            'C66 H66 N12 O24 Pd3'
_chemical_formula_weight         1730.51
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.551(2)
_cell_angle_beta                 109.767(2)
_cell_angle_gamma                109.802(2)
_cell_formula_units_Z            1
_cell_length_a                   11.4986(4)
_cell_length_b                   13.5826(5)
_cell_length_c                   13.5911(5)
_cell_measurement_reflns_used    11728
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.72
_cell_volume                     1742.45(12)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker APEX2'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0268
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11728
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.855
_exptl_absorpt_correction_T_max  0.9348
_exptl_absorpt_correction_T_min  0.8147
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.637
_refine_diff_density_min         -1.922
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         5879
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0570P)²+2.0744P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0971
_refine_ls_wR_factor_ref         0.1155
_reflns_number_gt                4811
_reflns_number_total             5879
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om5b00988_si_004.cif
_cod_data_source_block           a13401
_cod_original_cell_volume        1742.45(11)
_cod_database_code               4088282
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4505(4) -0.1384(3) 0.2701(3) 0.0370(10) Uani 1 1 d . . .
H1 H 0.4509 -0.0685 0.2694 0.044 Uiso 1 1 calc R . .
C2 C 0.3654(4) -0.2406(3) 0.1788(3) 0.0333(9) Uani 1 1 d . . .
C3 C 0.2630(4) -0.2642(3) 0.0671(3) 0.0365(10) Uani 1 1 d . . .
C4 C 0.1633(5) -0.1849(4) -0.0544(4) 0.0567(13) Uani 1 1 d . . .
H4A H 0.1676 -0.1119 -0.0556 0.085 Uiso 1 1 calc R . .
H4B H 0.0695 -0.2359 -0.0703 0.085 Uiso 1 1 calc R . .
H4C H 0.1872 -0.2178 -0.1119 0.085 Uiso 1 1 calc R . .
C5 C 0.3990(4) -0.3208(3) 0.2160(3) 0.0332(9) Uani 1 1 d . . .
C6 C 0.3552(4) -0.4378(3) 0.1706(4) 0.0405(10) Uani 1 1 d . . .
H6 H 0.2867 -0.4816 0.0949 0.049 Uiso 1 1 calc R . .
C7 C 0.4120(4) -0.4876(4) 0.2363(4) 0.0436(11) Uani 1 1 d . . .
H7 H 0.3825 -0.5666 0.2061 0.052 Uiso 1 1 calc R . .
C8 C 0.5148(4) -0.4230(4) 0.3495(4) 0.0441(11) Uani 1 1 d . . .
H8 H 0.5527 -0.4590 0.3949 0.053 Uiso 1 1 calc R . .
C9 C 0.5587(4) -0.3104(3) 0.3926(3) 0.0397(10) Uani 1 1 d . . .
H9 H 0.6288 -0.2659 0.4677 0.048 Uiso 1 1 calc R . .
C10 C 0.8962(4) 0.0785(3) 0.7563(3) 0.0327(9) Uani 1 1 d . . .
H10 H 0.8974 0.0102 0.7614 0.039 Uiso 1 1 calc R . .
C11 C 0.9817(4) 0.1839(3) 0.8426(3) 0.0301(9) Uani 1 1 d . . .
C12 C 1.0837(4) 0.2122(3) 0.9562(3) 0.0342(9) Uani 1 1 d . . .
C13 C 1.1848(5) 0.1400(4) 1.0853(4) 0.0532(13) Uani 1 1 d . . .
H13A H 1.1861 0.0691 1.0888 0.080 Uiso 1 1 calc R . .
H13B H 1.1515 0.1682 1.1375 0.080 Uiso 1 1 calc R . .
H13C H 1.2785 0.1959 1.1066 0.080 Uiso 1 1 calc R . .
C14 C 0.9452(4) 0.2611(3) 0.8008(3) 0.0290(8) Uani 1 1 d . . .
C15 C 0.9863(4) 0.3774(3) 0.8405(3) 0.0351(9) Uani 1 1 d . . .
H15 H 1.0577 0.4246 0.9146 0.042 Uiso 1 1 calc R . .
C16 C 0.9234(4) 0.4223(3) 0.7722(4) 0.0399(10) Uani 1 1 d . . .
H16 H 0.9515 0.5012 0.7986 0.048 Uiso 1 1 calc R . .
C17 C 0.8161(4) 0.3521(4) 0.6618(4) 0.0408(11) Uani 1 1 d . . .
H17 H 0.7722 0.3842 0.6151 0.049 Uiso 1 1 calc R . .
C18 C 0.7761(4) 0.2404(3) 0.6230(3) 0.0369(10) Uani 1 1 d . . .
H18 H 0.7040 0.1928 0.5492 0.044 Uiso 1 1 calc R . .
C19 C 0.5741(4) -0.1535(3) 0.6364(3) 0.0361(10) Uani 1 1 d . . .
C20 C 0.4672(6) -0.2055(5) 0.6750(5) 0.0653(15) Uani 1 1 d . . .
H20A H 0.3911 -0.1857 0.6469 0.098 Uiso 1 1 calc R . .
H20B H 0.5100 -0.1767 0.7576 0.098 Uiso 1 1 calc R . .
H20C H 0.4312 -0.2878 0.6455 0.098 Uiso 1 1 calc R . .
C22 C 0.9097(7) 0.0725(6) 0.3399(6) 0.090(2) Uani 1 1 d . . .
H22A H 0.9716 0.0386 0.3653 0.135 Uiso 1 1 calc R A 1
H22B H 0.9637 0.1546 0.3688 0.135 Uiso 1 1 calc R A 1
H22C H 0.8633 0.0430 0.2573 0.135 Uiso 1 1 calc R A 1
C23 C -0.2300(4) 0.3835(5) 0.2659(4) 0.0536(13) Uani 1 1 d . . .
H23 H -0.2338 0.3122 0.2644 0.064 Uiso 1 1 calc R . .
C24 C -0.3214(4) 0.3990(5) 0.1802(4) 0.0538(14) Uani 1 1 d . . .
C25 C -0.4396(5) 0.3141(6) 0.0744(4) 0.0578(14) Uani 1 1 d . . .
C26 C -0.5710(6) 0.1184(6) -0.0375(5) 0.0759(18) Uani 1 1 d . . .
H26A H -0.5718 0.0461 -0.0372 0.114 Uiso 1 1 calc R . .
H26B H -0.5631 0.1296 -0.1043 0.114 Uiso 1 1 calc R . .
H26C H -0.6571 0.1181 -0.0393 0.114 Uiso 1 1 calc R . .
C27 C -0.2788(4) 0.5153(5) 0.2149(4) 0.0533(14) Uani 1 1 d . . .
C28 C -0.3189(5) 0.5895(5) 0.1711(4) 0.0630(16) Uani 1 1 d . . .
H28 H -0.3951 0.5609 0.0989 0.076 Uiso 1 1 calc R . .
C29 C -0.2489(5) 0.7018(5) 0.2319(5) 0.0648(16) Uani 1 1 d . . .
H29 H -0.2759 0.7520 0.2023 0.078 Uiso 1 1 calc R . .
C30 C -0.1356(5) 0.7448(5) 0.3394(4) 0.0646(16) Uani 1 1 d . . .
H30 H -0.0883 0.8238 0.3819 0.078 Uiso 1 1 calc R . .
C31 C -0.0940(5) 0.6763(5) 0.3822(4) 0.0608(15) Uani 1 1 d . . .
H31 H -0.0164 0.7054 0.4536 0.073 Uiso 1 1 calc R . .
C32 C 0.1647(5) 0.4179(4) 0.4222(4) 0.0446(11) Uani 1 1 d . . .
C33 C 0.1792(6) 0.3367(4) 0.3388(5) 0.0587(14) Uani 1 1 d . . .
H33A H 0.0882 0.2733 0.2870 0.088 Uiso 1 1 calc R . .
H33B H 0.2411 0.3086 0.3788 0.088 Uiso 1 1 calc R . .
H33C H 0.2179 0.3752 0.2959 0.088 Uiso 1 1 calc R . .
N1 N 0.5309(3) -0.1506(3) 0.3583(3) 0.0376(8) Uani 1 1 d . . .
N2 N 0.5002(3) -0.2623(3) 0.3261(3) 0.0330(8) Uani 1 1 d . . .
N3 N 0.8124(3) 0.0855(3) 0.6658(3) 0.0342(8) Uani 1 1 d . . .
N4 N 0.8416(3) 0.1971(2) 0.6921(3) 0.0287(7) Uani 1 1 d . . .
N5 N -0.1370(4) 0.4808(4) 0.3497(3) 0.0542(11) Uani 1 1 d . . .
N6 N -0.1669(3) 0.5624(4) 0.3200(3) 0.0524(11) Uani 1 1 d . . .
O1 O 0.1900(3) -0.3562(2) -0.0065(2) 0.0462(8) Uani 1 1 d . . .
O2 O 0.2602(3) -0.1690(2) 0.0555(2) 0.0449(7) Uani 1 1 d . . .
O3 O 1.1499(3) 0.3055(2) 1.0286(2) 0.0519(9) Uani 1 1 d . . .
O4 O 1.0937(3) 0.1208(2) 0.9717(2) 0.0431(7) Uani 1 1 d . . .
O5 O 0.5417(3) -0.0988(2) 0.5739(2) 0.0317(6) Uani 1 1 d . . .
O6 O 0.6787(3) -0.1665(2) 0.6621(2) 0.0459(8) Uani 1 1 d . . .
C21 C 0.8087(10) 0.0449(11) 0.3811(9) 0.044(3) Uani 0.55 1 d P B 1
O7 O 0.8217(5) 0.0032(5) 0.4560(5) 0.0462(16) Uani 0.55 1 d P B 1
O8 O 0.7251(8) 0.0841(7) 0.3543(7) 0.081(2) Uani 0.55 1 d P B 1
C21' C 0.824(2) 0.0203(17) 0.402(2) 0.060(6) Uiso 0.45 1 d P B 2
O7' O 0.7719(6) 0.0636(5) 0.4438(6) 0.0352(14) Uiso 0.45 1 d P B 2
O8' O 0.7997(11) -0.0795(9) 0.3684(10) 0.096(3) Uiso 0.45 1 d P B 2
O9 O -0.5161(4) 0.3332(4) 0.0049(3) 0.0757(12) Uani 1 1 d . . .
O10 O -0.4541(3) 0.2094(4) 0.0636(3) 0.0664(11) Uani 1 1 d . . .
O11 O 0.0424(3) 0.3912(3) 0.4086(3) 0.0555(9) Uani 1 1 d . . .
O12 O 0.2677(3) 0.5046(3) 0.4958(3) 0.0523(8) Uani 1 1 d . . .
Pd1 Pd 0.67210(3) -0.03360(2) 0.51228(2) 0.03645(13) Uani 1 1 d . . .
Pd2 Pd 0.0000 0.5000 0.5000 0.04877(17) Uani 1 2 d S . .
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'
O O 0.0106 0.0060 '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 C2 111.7(4) . .
N1 C1 H1 124.2 . .
C2 C1 H1 124.2 . .
C1 C2 C5 105.3(3) . .
C1 C2 C3 129.3(4) . .
C5 C2 C3 125.5(3) . .
O1 C3 O2 123.5(4) . .
O1 C3 C2 125.2(4) . .
O2 C3 C2 111.3(3) . .
O2 C4 H4A 109.5 . .
O2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
O2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
N2 C5 C6 117.3(4) . .
N2 C5 C2 106.1(3) . .
C6 C5 C2 136.7(4) . .
C7 C6 C5 119.3(4) . .
C7 C6 H6 120.3 . .
C5 C6 H6 120.3 . .
C6 C7 C8 120.8(4) . .
C6 C7 H7 119.6 . .
C8 C7 H7 119.6 . .
C9 C8 C7 119.9(4) . .
C9 C8 H8 120.0 . .
C7 C8 H8 120.0 . .
C8 C9 N2 118.4(4) . .
C8 C9 H9 120.8 . .
N2 C9 H9 120.8 . .
N3 C10 C11 111.3(3) . .
N3 C10 H10 124.4 . .
C11 C10 H10 124.4 . .
C10 C11 C14 106.0(3) . .
C10 C11 C12 128.6(4) . .
C14 C11 C12 125.3(3) . .
O3 C12 O4 123.6(4) . .
O3 C12 C11 124.8(4) . .
O4 C12 C11 111.6(3) . .
O4 C13 H13A 109.5 . .
O4 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
O4 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N4 C14 C15 117.5(3) . .
N4 C14 C11 105.4(3) . .
C15 C14 C11 137.1(3) . .
C16 C15 C14 119.5(4) . .
C16 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
C15 C16 C17 120.5(4) . .
C15 C16 H16 119.8 . .
C17 C16 H16 119.8 . .
C18 C17 C16 120.4(4) . .
C18 C17 H17 119.8 . .
C16 C17 H17 119.8 . .
C17 C18 N4 118.3(4) . .
C17 C18 H18 120.9 . .
N4 C18 H18 120.9 . .
O6 C19 O5 125.0(4) . .
O6 C19 C20 121.0(4) . .
O5 C19 C20 114.0(4) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C21 C22 C21' 18.8(8) . .
C21 C22 H22A 109.5 . .
C21' C22 H22A 90.7 . .
C21 C22 H22B 109.5 . .
C21' C22 H22B 118.3 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
C21' C22 H22C 117.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N5 C23 C24 111.3(5) . .
N5 C23 H23 124.4 . .
C24 C23 H23 124.4 . .
C23 C24 C27 106.0(4) . .
C23 C24 C25 128.8(6) . .
C27 C24 C25 125.2(5) . .
O9 C25 O10 122.9(5) . .
O9 C25 C24 125.4(6) . .
O10 C25 C24 111.7(5) . .
O10 C26 H26A 109.5 . .
O10 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O10 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
N6 C27 C24 105.7(4) . .
N6 C27 C28 117.2(5) . .
C24 C27 C28 137.1(4) . .
C29 C28 C27 119.8(5) . .
C29 C28 H28 120.1 . .
C27 C28 H28 120.1 . .
C28 C29 C30 120.3(6) . .
C28 C29 H29 119.8 . .
C30 C29 H29 119.8 . .
C31 C30 C29 121.0(6) . .
C31 C30 H30 119.5 . .
C29 C30 H30 119.5 . .
C30 C31 N6 118.0(4) . .
C30 C31 H31 121.0 . .
N6 C31 H31 121.0 . .
O12 C32 O11 125.1(5) . .
O12 C32 C33 120.1(4) . .
O11 C32 C33 114.8(4) . .
C32 C33 H33A 109.5 . .
C32 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
C32 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
C1 N1 N2 106.5(3) . .
C1 N1 Pd1 129.3(3) . .
N2 N1 Pd1 124.2(3) . .
C9 N2 N1 125.3(3) . .
C9 N2 C5 124.2(3) . .
N1 N2 C5 110.5(3) . .
C10 N3 N4 106.6(3) . .
C10 N3 Pd1 130.9(3) . .
N4 N3 Pd1 122.5(2) . .
C18 N4 N3 125.5(3) . .
C18 N4 C14 123.8(3) . .
N3 N4 C14 110.7(3) . .
C23 N5 N6 106.4(4) . .
C23 N5 Pd2 125.9(4) . .
N6 N5 Pd2 127.0(3) . .
N5 N6 C31 125.7(4) . .
N5 N6 C27 110.6(5) . .
C31 N6 C27 123.6(5) . .
C3 O2 C4 114.7(3) . .
C12 O4 C13 115.1(3) . .
C19 O5 Pd1 116.9(3) . .
O8 C21 O7 122.6(11) . .
O8 C21 C22 114.9(10) . .
O7 C21 C22 121.1(10) . .
C21 O7 Pd1 118.9(6) . .
O7' C21' O8' 130(2) . .
O7' C21' C22 124.5(16) . .
O8' C21' C22 102.9(17) . .
C21' O7' Pd1 111.2(12) . .
C25 O10 C26 116.1(4) . .
C32 O11 Pd2 120.2(3) . .
O5 Pd1 N1 88.84(12) . .
O5 Pd1 N3 91.29(12) . .
N1 Pd1 N3 179.01(14) . .
O5 Pd1 O7' 161.6(2) . .
N1 Pd1 O7' 91.2(2) . .
N3 Pd1 O7' 88.3(2) . .
O5 Pd1 O7 165.7(2) . .
N1 Pd1 O7 90.36(18) . .
N3 Pd1 O7 89.76(18) . .
O7' Pd1 O7 32.8(2) . .
N5 Pd2 N5 180.000(1) 2_566 .
N5 Pd2 O11 84.92(15) 2_566 2_566
N5 Pd2 O11 95.08(15) . 2_566
N5 Pd2 O11 95.08(15) 2_566 .
N5 Pd2 O11 84.92(15) . .
O11 Pd2 O11 180.000(1) 2_566 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.326(5) .
C1 C2 1.391(5) .
C1 H1 0.9500 .
C2 C5 1.409(6) .
C2 C3 1.455(6) .
C3 O1 1.202(5) .
C3 O2 1.347(5) .
C4 O2 1.446(5) .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 N2 1.380(5) .
C5 C6 1.408(5) .
C6 C7 1.359(6) .
C6 H6 0.9500 .
C7 C8 1.419(6) .
C7 H7 0.9500 .
C8 C9 1.352(6) .
C8 H8 0.9500 .
C9 N2 1.356(5) .
C9 H9 0.9500 .
C10 N3 1.327(5) .
C10 C11 1.389(5) .
C10 H10 0.9500 .
C11 C14 1.411(5) .
C11 C12 1.455(5) .
C12 O3 1.205(5) .
C12 O4 1.340(5) .
C13 O4 1.447(5) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 N4 1.381(5) .
C14 C15 1.401(5) .
C15 C16 1.358(6) .
C15 H15 0.9500 .
C16 C17 1.418(6) .
C16 H16 0.9500 .
C17 C18 1.345(6) .
C17 H17 0.9500 .
C18 N4 1.363(5) .
C18 H18 0.9500 .
C19 O6 1.220(5) .
C19 O5 1.289(5) .
C19 C20 1.515(7) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C22 C21 1.429(13) .
C22 C21' 1.59(2) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 N5 1.324(6) .
C23 C24 1.390(7) .
C23 H23 0.9500 .
C24 C27 1.397(8) .
C24 C25 1.464(7) .
C25 O9 1.195(6) .
C25 O10 1.344(7) .
C26 O10 1.453(6) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 N6 1.381(5) .
C27 C28 1.405(8) .
C28 C29 1.352(8) .
C28 H28 0.9500 .
C29 C30 1.414(7) .
C29 H29 0.9500 .
C30 C31 1.335(8) .
C30 H30 0.9500 .
C31 N6 1.372(7) .
C31 H31 0.9500 .
C32 O12 1.237(5) .
C32 O11 1.261(5) .
C32 C33 1.497(7) .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
N1 N2 1.365(4) .
N1 Pd1 2.012(3) .
N3 N4 1.370(4) .
N3 Pd1 2.015(3) .
N5 N6 1.367(6) .
N5 Pd2 2.009(4) .
O5 Pd1 2.001(3) .
C21 O8 1.239(15) .
C21 O7 1.259(14) .
O7 Pd1 2.065(7) .
C21' O7' 1.16(3) .
C21' O8' 1.23(2) .
O7' Pd1 2.039(7) .
O11 Pd2 2.016(3) .
Pd2 N5 2.009(4) 2_566
Pd2 O11 2.016(3) 2_566
