#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/30/7003050.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_7003050
loop_
_publ_author_name
'Ollagnier, Cecile M. A.'
'Perera, Sarath D.'
'Fitchett, Christopher M.'
'Draper, Sylvia M.'
_publ_section_title
;
 Rhodium and palladium complexes of a pyridyl-centred polyphenylene
 derivative
;
_journal_issue                   2
_journal_name_full               'Dalton Transactions'
_journal_page_first              283
_journal_page_last               290
_journal_paper_doi               10.1039/b709818a
_journal_year                    2008
_chemical_formula_moiety         'C36 H26 N2 O2 Pd, C H4 O'
_chemical_formula_sum            'C37 H30 N2 O3 Pd'
_chemical_formula_weight         657.03
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_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                94.3690(10)
_cell_angle_beta                 103.5000(10)
_cell_angle_gamma                109.5570(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2973(6)
_cell_length_b                   12.3281(7)
_cell_length_c                   12.8367(8)
_cell_measurement_reflns_used    5300
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.58
_cell_measurement_theta_min      2.26
_cell_volume                     1471.80(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0217
_diffrn_reflns_av_sigmaI/netI    0.0314
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13720
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.671
_exptl_absorpt_correction_T_max  0.8039
_exptl_absorpt_correction_T_min  0.6572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'blessing Acta Cryst. 1995(A51) 33-38'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.34
_refine_diff_density_max         1.171
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6708
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0349
_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+0.9507P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                6204
_reflns_number_total             6708
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b709818a.txt
_cod_data_source_block           9
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_Hall     -P1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7003050
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
Pd1 Pd 0.395748(18) 0.708296(14) 0.361339(13) 0.02165(7) Uani 1 1 d . . .
N1 N 0.3388(2) 0.59788(17) 0.45952(15) 0.0213(4) Uani 1 1 d . A .
C2 C 0.2392(2) 0.4900(2) 0.41635(18) 0.0223(4) Uani 1 1 d . . .
C3 C 0.1884(2) 0.4141(2) 0.48601(18) 0.0222(4) Uani 1 1 d . A .
C4 C 0.2439(2) 0.4527(2) 0.59882(18) 0.0219(4) Uani 1 1 d . . .
C5 C 0.3487(2) 0.5648(2) 0.64138(18) 0.0226(4) Uani 1 1 d . A .
C6 C 0.3974(2) 0.6366(2) 0.56816(18) 0.0216(4) Uani 1 1 d . . .
C7 C 0.2542(3) 0.5643(2) 0.24774(18) 0.0283(5) Uani 0.47(2) 1 d P A 1
N7 N 0.2542(3) 0.5643(2) 0.24774(18) 0.0283(5) Uani 0.53(2) 1 d P A 2
C8 C 0.2210(3) 0.5531(3) 0.1370(2) 0.0346(6) Uani 1 1 d . . .
H8A H 0.2595 0.6193 0.1050 0.042 Uiso 1 1 calc R A 1
C9 C 0.1335(3) 0.4488(3) 0.0706(2) 0.0389(6) Uani 1 1 d . A .
H9A H 0.1113 0.4435 -0.0061 0.047 Uiso 1 1 calc R . .
C10 C 0.0783(4) 0.3520(3) 0.1165(2) 0.0466(7) Uani 1 1 d . . .
H10A H 0.0197 0.2790 0.0715 0.056 Uiso 1 1 calc R A .
C11 C 0.1090(3) 0.3620(3) 0.2290(2) 0.0400(6) Uani 1 1 d . A .
H11A H 0.0700 0.2960 0.2610 0.048 Uiso 1 1 calc R . .
C12 C 0.1966(3) 0.4683(2) 0.29463(19) 0.0263(5) Uani 1 1 d . A .
N13 N 0.5162(2) 0.8139(2) 0.5044(2) 0.0278(5) Uani 0.47(2) 1 d P A 1
C13 C 0.5162(2) 0.8139(2) 0.5044(2) 0.0278(5) Uani 0.53(2) 1 d P A 2
C14 C 0.5068(2) 0.7572(2) 0.59370(19) 0.0242(4) Uani 1 1 d . A .
C15 C 0.5986(3) 0.8141(2) 0.6962(2) 0.0303(5) Uani 1 1 d . . .
H15A H 0.5957 0.7750 0.7571 0.036 Uiso 1 1 calc R A .
C16 C 0.6948(3) 0.9287(2) 0.7090(2) 0.0344(6) Uani 1 1 d . A .
H16A H 0.7589 0.9671 0.7783 0.041 Uiso 1 1 calc R . .
C17 C 0.6962(3) 0.9856(2) 0.6209(2) 0.0336(6) Uani 1 1 d . . .
H17A H 0.7572 1.0650 0.6301 0.040 Uiso 1 1 calc R A .
C18 C 0.6089(3) 0.9272(2) 0.5192(2) 0.0305(5) Uani 1 1 d . A .
H18A H 0.6131 0.9662 0.4584 0.037 Uiso 1 1 calc R B 1
C19 C 0.0733(2) 0.2953(2) 0.44716(18) 0.0228(4) Uani 1 1 d . . .
C20 C -0.0693(3) 0.2823(2) 0.4308(2) 0.0298(5) Uani 1 1 d . A .
H20A H -0.0940 0.3489 0.4428 0.036 Uiso 1 1 calc R . .
C21 C -0.1764(3) 0.1719(2) 0.3968(2) 0.0347(6) Uani 1 1 d . . .
H21A H -0.2740 0.1634 0.3860 0.042 Uiso 1 1 calc R A .
C22 C -0.1410(3) 0.0746(2) 0.3787(2) 0.0325(5) Uani 1 1 d . A .
H22A H -0.2142 -0.0005 0.3542 0.039 Uiso 1 1 calc R . .
C23 C 0.0013(3) 0.0872(2) 0.3965(2) 0.0325(5) Uani 1 1 d . . .
H23A H 0.0260 0.0204 0.3851 0.039 Uiso 1 1 calc R A .
C24 C 0.1085(3) 0.1971(2) 0.4310(2) 0.0296(5) Uani 1 1 d . A .
H24A H 0.2062 0.2052 0.4436 0.036 Uiso 1 1 calc R . .
C25 C 0.1880(2) 0.3737(2) 0.67382(18) 0.0226(4) Uani 1 1 d . A .
C26 C 0.0681(3) 0.3740(2) 0.7051(2) 0.0301(5) Uani 1 1 d . . .
H26A H 0.0235 0.4273 0.6812 0.036 Uiso 1 1 calc R A .
C27 C 0.0121(3) 0.2969(2) 0.7715(2) 0.0338(5) Uani 1 1 d . A .
H27A H -0.0709 0.2967 0.7918 0.041 Uiso 1 1 calc R . .
C28 C 0.0786(3) 0.2206(2) 0.8075(2) 0.0330(5) Uani 1 1 d . . .
H28A H 0.0416 0.1683 0.8532 0.040 Uiso 1 1 calc R A .
C29 C 0.1992(3) 0.2202(2) 0.7770(2) 0.0334(5) Uani 1 1 d . A .
H29A H 0.2444 0.1675 0.8017 0.040 Uiso 1 1 calc R . .
C30 C 0.2541(3) 0.2964(2) 0.7103(2) 0.0299(5) Uani 1 1 d . . .
H30A H 0.3366 0.2959 0.6895 0.036 Uiso 1 1 calc R A .
C31 C 0.3958(3) 0.6050(2) 0.76185(18) 0.0241(4) Uani 1 1 d . . .
C32 C 0.5077(3) 0.5819(2) 0.8287(2) 0.0312(5) Uani 1 1 d . A .
H32A H 0.5554 0.5394 0.7979 0.037 Uiso 1 1 calc R . .
C33 C 0.5498(3) 0.6207(3) 0.9400(2) 0.0365(6) Uani 1 1 d . . .
H33A H 0.6266 0.6051 0.9851 0.044 Uiso 1 1 calc R A .
C34 C 0.4805(3) 0.6817(3) 0.9855(2) 0.0372(6) Uani 1 1 d . A .
H34A H 0.5101 0.7089 1.0616 0.045 Uiso 1 1 calc R . .
C35 C 0.3675(3) 0.7034(3) 0.9197(2) 0.0389(6) Uani 1 1 d . . .
H35A H 0.3185 0.7442 0.9510 0.047 Uiso 1 1 calc R A .
C36 C 0.3258(3) 0.6654(2) 0.8082(2) 0.0316(5) Uani 1 1 d . A .
H36A H 0.2488 0.6810 0.7634 0.038 Uiso 1 1 calc R . .
C40 C 0.4148(3) 0.8642(2) 0.1941(2) 0.0284(5) Uani 1 1 d . . .
C41 C 0.5064(3) 0.9627(2) 0.1494(2) 0.0365(6) Uani 1 1 d . A .
H41A H 0.4449 0.9838 0.0903 0.055 Uiso 1 1 calc R . .
H41B H 0.5746 0.9376 0.1217 0.055 Uiso 1 1 calc R . .
H41C H 0.5590 1.0306 0.2073 0.055 Uiso 1 1 calc R . .
O42 O 0.2836(2) 0.82197(17) 0.15361(16) 0.0363(4) Uani 1 1 d . A .
O43 O 0.4836(2) 0.83008(16) 0.27290(15) 0.0325(4) Uani 1 1 d . A .
O50 O 0.1153(3) 0.9168(2) 0.0294(2) 0.0599(6) Uani 1 1 d . . .
H50 H 0.1762 0.8892 0.0589 0.090 Uiso 1 1 calc R . .
C51 C 0.1581(6) 0.9731(6) -0.0495(5) 0.105(2) Uani 1 1 d . . .
H51A H 0.2062 1.0569 -0.0212 0.157 Uiso 1 1 calc R . .
H51B H 0.0745 0.9604 -0.1109 0.157 Uiso 1 1 calc R . .
H51C H 0.2247 0.9430 -0.0739 0.157 Uiso 1 1 calc R . .
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
_geom_angle_publ_flag
N1 Pd1 N13 81.51(9) . . ?
N1 Pd1 O43 171.99(7) . . ?
N13 Pd1 O43 92.51(8) . . ?
N1 Pd1 C7 80.52(8) . . ?
N13 Pd1 C7 162.03(9) . . ?
O43 Pd1 C7 105.38(8) . . ?
C2 N1 C6 123.64(19) . . ?
C2 N1 Pd1 118.77(15) . . ?
C6 N1 Pd1 117.52(15) . . ?
N1 C2 C3 119.2(2) . . ?
N1 C2 C12 112.69(19) . . ?
C3 C2 C12 128.1(2) . . ?
C40 O43 Pd1 126.23(17) . . ?
C2 C3 C4 118.5(2) . . ?
C2 C3 C19 123.7(2) . . ?
C4 C3 C19 117.71(19) . . ?
C3 C4 C5 121.0(2) . . ?
C3 C4 C25 119.0(2) . . ?
C5 C4 C25 120.0(2) . . ?
C6 C5 C4 118.2(2) . . ?
C6 C5 C31 122.9(2) . . ?
C4 C5 C31 118.8(2) . . ?
N1 C6 C5 119.3(2) . . ?
N1 C6 C14 112.77(19) . . ?
C5 C6 C14 127.9(2) . . ?
C8 C7 C12 119.2(2) . . ?
C8 C7 Pd1 127.9(2) . . ?
C12 C7 Pd1 112.78(16) . . ?
C7 C8 C9 121.9(3) . . ?
C7 C8 H8A 119.1 . . ?
C9 C8 H8A 119.1 . . ?
C8 C9 C10 119.4(3) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
C9 C10 C11 119.6(3) . . ?
C9 C10 H10A 120.2 . . ?
C11 C10 H10A 120.2 . . ?
C12 C11 C10 120.1(3) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C7 C12 C11 119.8(2) . . ?
C7 C12 C2 115.0(2) . . ?
C11 C12 C2 125.2(2) . . ?
C18 N13 C14 119.7(2) . . ?
C18 N13 Pd1 127.20(19) . . ?
C14 N13 Pd1 112.97(17) . . ?
N13 C14 C15 119.4(2) . . ?
N13 C14 C6 114.7(2) . . ?
C15 C14 C6 125.9(2) . . ?
C14 C15 C16 119.9(2) . . ?
C14 C15 H15A 120.1 . . ?
C16 C15 H15A 120.1 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16A 120.1 . . ?
C15 C16 H16A 120.1 . . ?
C16 C17 C18 119.9(2) . . ?
C16 C17 H17A 120.0 . . ?
C18 C17 H17A 120.0 . . ?
N13 C18 C17 121.2(2) . . ?
N13 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C20 C19 C24 119.4(2) . . ?
C20 C19 C3 119.9(2) . . ?
C24 C19 C3 120.6(2) . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C22 C21 C20 120.1(2) . . ?
C22 C21 H21A 119.9 . . ?
C20 C21 H21A 119.9 . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22A 120.1 . . ?
C21 C22 H22A 120.1 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23A 119.9 . . ?
C24 C23 H23A 119.9 . . ?
C19 C24 C23 120.2(2) . . ?
C19 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C26 C25 C30 119.5(2) . . ?
C26 C25 C4 120.6(2) . . ?
C30 C25 C4 119.9(2) . . ?
C25 C26 C27 120.7(2) . . ?
C25 C26 H26A 119.7 . . ?
C27 C26 H26A 119.7 . . ?
C28 C27 C26 119.5(2) . . ?
C28 C27 H27A 120.3 . . ?
C26 C27 H27A 120.3 . . ?
C27 C28 C29 120.2(2) . . ?
C27 C28 H28A 119.9 . . ?
C29 C28 H28A 119.9 . . ?
C28 C29 C30 120.2(2) . . ?
C28 C29 H29A 119.9 . . ?
C30 C29 H29A 119.9 . . ?
C29 C30 C25 120.0(2) . . ?
C29 C30 H30A 120.0 . . ?
C25 C30 H30A 120.0 . . ?
C36 C31 C32 119.1(2) . . ?
C36 C31 C5 119.5(2) . . ?
C32 C31 C5 121.4(2) . . ?
C33 C32 C31 120.3(2) . . ?
C33 C32 H32A 119.9 . . ?
C31 C32 H32A 119.9 . . ?
C34 C33 C32 120.3(2) . . ?
C34 C33 H33A 119.9 . . ?
C32 C33 H33A 119.9 . . ?
C33 C34 C35 119.8(2) . . ?
C33 C34 H34A 120.1 . . ?
C35 C34 H34A 120.1 . . ?
C34 C35 C36 120.1(3) . . ?
C34 C35 H35A 120.0 . . ?
C36 C35 H35A 120.0 . . ?
C31 C36 C35 120.5(2) . . ?
C31 C36 H36A 119.8 . . ?
C35 C36 H36A 119.8 . . ?
O42 C40 O43 124.9(2) . . ?
O42 C40 C41 120.0(2) . . ?
O43 C40 C41 115.1(2) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C51 O50 H50 109.5 . . ?
O50 C51 H51A 109.5 . . ?
O50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N1 1.9641(18) . ?
Pd1 N13 2.024(2) . ?
Pd1 O43 2.0472(17) . ?
Pd1 C7 2.070(2) . ?
N1 C2 1.355(3) . ?
N1 C6 1.360(3) . ?
C2 C3 1.402(3) . ?
C2 C12 1.498(3) . ?
C3 C4 1.406(3) . ?
C3 C19 1.500(3) . ?
C4 C5 1.408(3) . ?
C4 C25 1.495(3) . ?
C5 C6 1.403(3) . ?
C5 C31 1.498(3) . ?
C6 C14 1.489(3) . ?
C7 C8 1.366(3) . ?
C7 C12 1.385(3) . ?
C8 C9 1.375(4) . ?
C8 H8A 0.9500 . ?
C9 C10 1.379(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.391(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.388(4) . ?
C11 H11A 0.9500 . ?
N13 C18 1.371(3) . ?
N13 C14 1.393(3) . ?
C14 C15 1.397(4) . ?
C15 C16 1.399(4) . ?
C15 H15A 0.9500 . ?
C16 C17 1.376(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.381(4) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C19 C20 1.385(3) . ?
C19 C24 1.389(3) . ?
C20 C21 1.393(4) . ?
C20 H20A 0.9500 . ?
C21 C22 1.385(4) . ?
C21 H21A 0.9500 . ?
C22 C23 1.382(4) . ?
C22 H22A 0.9500 . ?
C23 C24 1.389(4) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C26 1.386(3) . ?
C25 C30 1.394(3) . ?
C26 C27 1.395(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.385(4) . ?
C27 H27A 0.9500 . ?
C28 C29 1.388(4) . ?
C28 H28A 0.9500 . ?
C29 C30 1.389(3) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C36 1.386(3) . ?
C31 C32 1.393(3) . ?
C32 C33 1.389(4) . ?
C32 H32A 0.9500 . ?
C33 C34 1.380(4) . ?
C33 H33A 0.9500 . ?
C34 C35 1.386(4) . ?
C34 H34A 0.9500 . ?
C35 C36 1.388(4) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C40 C41 1.512(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O42 C40 1.235(3) . ?
O43 C40 1.277(3) . ?
O50 C51 1.346(5) . ?
O50 H50 0.8400 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O50 H50 O42 0.84 1.88 2.696(3) 164.1 .
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
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N13 Pd1 N1 C2 177.58(18) . . . . ?
O43 Pd1 N1 C2 -140.4(5) . . . . ?
C7 Pd1 N1 C2 -2.44(17) . . . . ?
N13 Pd1 N1 C6 0.58(16) . . . . ?
O43 Pd1 N1 C6 42.6(6) . . . . ?
C7 Pd1 N1 C6 -179.44(17) . . . . ?
C6 N1 C2 C3 2.4(3) . . . . ?
Pd1 N1 C2 C3 -174.38(15) . . . . ?
C6 N1 C2 C12 -177.95(19) . . . . ?
Pd1 N1 C2 C12 5.2(2) . . . . ?
N1 Pd1 O43 C40 -171.9(5) . . . . ?
N13 Pd1 O43 C40 -130.4(2) . . . . ?
C7 Pd1 O43 C40 51.3(2) . . . . ?
N1 C2 C3 C4 -0.5(3) . . . . ?
C12 C2 C3 C4 179.9(2) . . . . ?
N1 C2 C3 C19 176.8(2) . . . . ?
C12 C2 C3 C19 -2.7(4) . . . . ?
C2 C3 C4 C5 -0.3(3) . . . . ?
C19 C3 C4 C5 -177.8(2) . . . . ?
C2 C3 C4 C25 178.5(2) . . . . ?
C19 C3 C4 C25 1.0(3) . . . . ?
C3 C4 C5 C6 -0.6(3) . . . . ?
C25 C4 C5 C6 -179.4(2) . . . . ?
C3 C4 C5 C31 175.3(2) . . . . ?
C25 C4 C5 C31 -3.5(3) . . . . ?
C2 N1 C6 C5 -3.4(3) . . . . ?
Pd1 N1 C6 C5 173.48(16) . . . . ?
C2 N1 C6 C14 178.50(19) . . . . ?
Pd1 N1 C6 C14 -4.7(2) . . . . ?
C4 C5 C6 N1 2.4(3) . . . . ?
C31 C5 C6 N1 -173.4(2) . . . . ?
C4 C5 C6 C14 -179.8(2) . . . . ?
C31 C5 C6 C14 4.4(4) . . . . ?
N1 Pd1 C7 C8 -176.8(2) . . . . ?
N13 Pd1 C7 C8 -176.7(2) . . . . ?
O43 Pd1 C7 C8 -2.4(2) . . . . ?
N1 Pd1 C7 C12 -1.15(17) . . . . ?
N13 Pd1 C7 C12 -1.1(4) . . . . ?
O43 Pd1 C7 C12 173.30(16) . . . . ?
C12 C7 C8 C9 -0.9(4) . . . . ?
Pd1 C7 C8 C9 174.5(2) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C8 C9 C10 C11 1.6(5) . . . . ?
C9 C10 C11 C12 -1.1(5) . . . . ?
C8 C7 C12 C11 1.4(4) . . . . ?
Pd1 C7 C12 C11 -174.7(2) . . . . ?
C8 C7 C12 C2 -179.7(2) . . . . ?
Pd1 C7 C12 C2 4.2(3) . . . . ?
C10 C11 C12 C7 -0.5(4) . . . . ?
C10 C11 C12 C2 -179.1(3) . . . . ?
N1 C2 C12 C7 -6.1(3) . . . . ?
C3 C2 C12 C7 173.5(2) . . . . ?
N1 C2 C12 C11 172.7(3) . . . . ?
C3 C2 C12 C11 -7.8(4) . . . . ?
N1 Pd1 N13 C18 179.0(2) . . . . ?
O43 Pd1 N13 C18 4.3(2) . . . . ?
C7 Pd1 N13 C18 178.9(2) . . . . ?
N1 Pd1 N13 C14 3.92(16) . . . . ?
O43 Pd1 N13 C14 -170.73(16) . . . . ?
C7 Pd1 N13 C14 3.8(4) . . . . ?
C18 N13 C14 C15 -4.1(3) . . . . ?
Pd1 N13 C14 C15 171.33(18) . . . . ?
C18 N13 C14 C6 177.1(2) . . . . ?
Pd1 N13 C14 C6 -7.4(2) . . . . ?
N1 C6 C14 N13 7.9(3) . . . . ?
C5 C6 C14 N13 -170.0(2) . . . . ?
N1 C6 C14 C15 -170.7(2) . . . . ?
C5 C6 C14 C15 11.3(4) . . . . ?
N13 C14 C15 C16 2.6(4) . . . . ?
C6 C14 C15 C16 -178.8(2) . . . . ?
C14 C15 C16 C17 1.4(4) . . . . ?
C15 C16 C17 C18 -3.9(4) . . . . ?
C14 N13 C18 C17 1.7(4) . . . . ?
Pd1 N13 C18 C17 -173.04(18) . . . . ?
C16 C17 C18 N13 2.3(4) . . . . ?
C2 C3 C19 C20 -89.2(3) . . . . ?
C4 C3 C19 C20 88.2(3) . . . . ?
C2 C3 C19 C24 93.1(3) . . . . ?
C4 C3 C19 C24 -89.5(3) . . . . ?
C24 C19 C20 C21 -1.0(4) . . . . ?
C3 C19 C20 C21 -178.7(2) . . . . ?
C19 C20 C21 C22 -0.3(4) . . . . ?
C20 C21 C22 C23 1.2(4) . . . . ?
C21 C22 C23 C24 -0.8(4) . . . . ?
C20 C19 C24 C23 1.4(4) . . . . ?
C3 C19 C24 C23 179.1(2) . . . . ?
C22 C23 C24 C19 -0.4(4) . . . . ?
C3 C4 C25 C26 -87.8(3) . . . . ?
C5 C4 C25 C26 91.1(3) . . . . ?
C3 C4 C25 C30 90.3(3) . . . . ?
C5 C4 C25 C30 -90.8(3) . . . . ?
C30 C25 C26 C27 -0.8(4) . . . . ?
C4 C25 C26 C27 177.3(2) . . . . ?
C25 C26 C27 C28 0.9(4) . . . . ?
C26 C27 C28 C29 -0.6(4) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C28 C29 C30 C25 0.0(4) . . . . ?
C26 C25 C30 C29 0.3(4) . . . . ?
C4 C25 C30 C29 -177.8(2) . . . . ?
C6 C5 C31 C36 84.7(3) . . . . ?
C4 C5 C31 C36 -91.1(3) . . . . ?
C6 C5 C31 C32 -96.0(3) . . . . ?
C4 C5 C31 C32 88.2(3) . . . . ?
C36 C31 C32 C33 -1.0(4) . . . . ?
C5 C31 C32 C33 179.7(2) . . . . ?
C31 C32 C33 C34 0.4(4) . . . . ?
C32 C33 C34 C35 0.6(5) . . . . ?
C33 C34 C35 C36 -1.1(5) . . . . ?
C32 C31 C36 C35 0.6(4) . . . . ?
C5 C31 C36 C35 179.9(2) . . . . ?
C34 C35 C36 C31 0.5(4) . . . . ?
Pd1 O43 C40 O42 -5.8(4) . . . . ?
Pd1 O43 C40 C41 175.00(17) . . . . ?
