#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/64/4326443.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_4326443
loop_
_publ_author_name
'Graeme Nawn'
'Kate M. Waldie'
'Simon R. Oakley'
'Brendan D. Peters'
'Derek Mandel'
'Brian O. Patrick'
'Robert McDonald'
'Robin G. Hicks'
_publ_section_title
;
 Redox-Active Bridging Ligands Based on Indigo Diimine ("Nindigo")
 Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9826
_journal_page_last               9837
_journal_paper_doi               10.1021/ic200388y
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C40.5 H35 F6 N4 O2.5 Pd'
_chemical_formula_weight         838.13
_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                112.8660(10)
_cell_angle_beta                 98.2310(10)
_cell_angle_gamma                107.3770(10)
_cell_formula_units_Z            2
_cell_length_a                   12.0116(5)
_cell_length_b                   12.8180(4)
_cell_length_c                   13.9589(6)
_cell_measurement_reflns_used    5269
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.64
_cell_measurement_theta_min      2.83
_cell_volume                     1805.93(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_diffrn_measurement_method       'area detector'
_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  0.0310
_diffrn_reflns_av_sigmaI/netI    0.0501
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13719
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    0.589
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_description       plate
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     508
_refine_ls_number_reflns         6184
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0520
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.163
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0337P)²+1.9972P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0773
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                5099
_reflns_number_total             6184
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200388y_si_009.cif
_cod_data_source_block           rh039
_cod_original_formula_sum        'C40.50 H35 F6 N4 O2.50 Pd'
_cod_database_code               4326443
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 0.2059(3) 0.0421(3) 0.3359(3) 0.0208(7) Uani 1 1 d . . .
C2 C 0.2395(3) 0.0592(3) 0.2444(3) 0.0216(7) Uani 1 1 d . . .
C3 C 0.2178(3) 0.1681(3) 0.2518(3) 0.0243(7) Uani 1 1 d . . .
C4 C 0.2272(3) 0.2298(3) 0.1885(3) 0.0307(8) Uani 1 1 d . . .
H4 H 0.2560 0.2035 0.1268 0.037 Uiso 1 1 calc R . .
C5 C 0.1943(3) 0.3294(3) 0.2163(3) 0.0330(9) Uani 1 1 d . . .
H5 H 0.2006 0.3723 0.1738 0.040 Uiso 1 1 calc R . .
C6 C 0.1518(3) 0.3676(3) 0.3065(3) 0.0320(9) Uani 1 1 d . . .
H6 H 0.1295 0.4364 0.3243 0.038 Uiso 1 1 calc R . .
C7 C 0.1413(3) 0.3080(3) 0.3712(3) 0.0273(8) Uani 1 1 d . . .
H7 H 0.1122 0.3349 0.4325 0.033 Uiso 1 1 calc R . .
C8 C 0.1748(3) 0.2081(3) 0.3434(3) 0.0228(7) Uani 1 1 d . . .
C9 C 0.2056(3) -0.0431(3) 0.3739(3) 0.0197(7) Uani 1 1 d . . .
C10 C 0.2442(3) -0.1446(3) 0.3427(3) 0.0191(7) Uani 1 1 d . . .
C11 C 0.2258(3) -0.1900(3) 0.4208(3) 0.0199(7) Uani 1 1 d . . .
C12 C 0.2431(3) -0.2875(3) 0.4346(3) 0.0254(8) Uani 1 1 d . . .
H12 H 0.2746 -0.3384 0.3862 0.030 Uiso 1 1 calc R . .
C13 C 0.2141(3) -0.3081(3) 0.5184(3) 0.0304(8) Uani 1 1 d . . .
H13 H 0.2249 -0.3742 0.5281 0.036 Uiso 1 1 calc R . .
C14 C 0.1682(3) -0.2323(3) 0.5907(3) 0.0286(8) Uani 1 1 d . . .
H14 H 0.1489 -0.2485 0.6485 0.034 Uiso 1 1 calc R . .
C15 C 0.1505(3) -0.1362(3) 0.5803(3) 0.0242(7) Uani 1 1 d . . .
H15 H 0.1196 -0.0859 0.6300 0.029 Uiso 1 1 calc R . .
C16 C 0.1790(3) -0.1138(3) 0.4946(3) 0.0200(7) Uani 1 1 d . . .
C17 C 0.1148(3) 0.4769(3) 0.7047(3) 0.0333(9) Uani 1 1 d . . .
C18 C 0.1134(3) 0.3487(3) 0.6771(3) 0.0261(8) Uani 1 1 d . . .
C19 C 0.0973(3) 0.3065(3) 0.7536(3) 0.0282(8) Uani 1 1 d . . .
H19 H 0.0784 0.3543 0.8155 0.034 Uiso 1 1 calc R . .
C20 C 0.1073(3) 0.1987(3) 0.7448(3) 0.0238(7) Uani 1 1 d . . .
C21 C 0.1038(3) 0.1732(3) 0.8428(3) 0.0311(8) Uani 1 1 d . . .
C22 C 0.3241(3) 0.0202(3) 0.0984(3) 0.0249(8) Uani 1 1 d . . .
C23 C 0.2512(3) -0.0380(3) -0.0089(3) 0.0287(8) Uani 1 1 d . . .
C24 C 0.2960(4) -0.0014(4) -0.0821(3) 0.0358(9) Uani 1 1 d . . .
H24 H 0.2467 -0.0403 -0.1555 0.043 Uiso 1 1 calc R . .
C25 C 0.4098(4) 0.0896(3) -0.0513(3) 0.0360(9) Uani 1 1 d . . .
C26 C 0.4812(3) 0.1422(3) 0.0540(3) 0.0350(9) Uani 1 1 d . . .
H26 H 0.5607 0.2030 0.0750 0.042 Uiso 1 1 calc R . .
C27 C 0.4419(3) 0.1102(3) 0.1314(3) 0.0300(8) Uani 1 1 d . . .
C28 C 0.1240(4) -0.1331(4) -0.0441(3) 0.0491(11) Uani 1 1 d . . .
H28A H 0.1269 -0.1977 -0.0240 0.074 Uiso 1 1 calc R . .
H28B H 0.0898 -0.1693 -0.1232 0.074 Uiso 1 1 calc R . .
H28C H 0.0726 -0.0944 -0.0081 0.074 Uiso 1 1 calc R . .
C29 C 0.4547(4) 0.1308(4) -0.1316(4) 0.0571(13) Uani 1 1 d . . .
H29A H 0.4738 0.2190 -0.1042 0.086 Uiso 1 1 calc R . .
H29B H 0.3910 0.0854 -0.2019 0.086 Uiso 1 1 calc R . .
H29C H 0.5282 0.1148 -0.1409 0.086 Uiso 1 1 calc R . .
C30 C 0.5232(4) 0.1712(4) 0.2460(3) 0.0485(11) Uani 1 1 d . . .
H30A H 0.6072 0.2134 0.2486 0.073 Uiso 1 1 calc R . .
H30B H 0.5203 0.1090 0.2709 0.073 Uiso 1 1 calc R . .
H30C H 0.4952 0.2309 0.2933 0.073 Uiso 1 1 calc R . .
C31 C 0.3398(3) -0.2713(3) 0.2310(3) 0.0205(7) Uani 1 1 d . . .
C32 C 0.4517(3) -0.2480(3) 0.2966(3) 0.0269(8) Uani 1 1 d . . .
C33 C 0.5027(3) -0.3351(3) 0.2623(3) 0.0333(9) Uani 1 1 d . . .
H33 H 0.5788 -0.3204 0.3070 0.040 Uiso 1 1 calc R . .
C34 C 0.4466(3) -0.4428(3) 0.1653(3) 0.0311(8) Uani 1 1 d . . .
C37 C 0.5193(3) -0.1308(3) 0.4005(3) 0.0412(10) Uani 1 1 d . . .
H37A H 0.5208 -0.0607 0.3875 0.062 Uiso 1 1 calc R . .
H37B H 0.6031 -0.1231 0.4259 0.062 Uiso 1 1 calc R . .
H37C H 0.4780 -0.1322 0.4560 0.062 Uiso 1 1 calc R . .
C38 C 0.5042(4) -0.5357(4) 0.1308(4) 0.0524(12) Uani 1 1 d . . .
H38A H 0.5846 -0.5035 0.1830 0.079 Uiso 1 1 calc R . .
H38B H 0.5134 -0.5518 0.0584 0.079 Uiso 1 1 calc R . .
H38C H 0.4521 -0.6123 0.1286 0.079 Uiso 1 1 calc R . .
C39 C 0.1602(4) -0.4028(4) 0.0615(3) 0.0541(12) Uani 1 1 d . . .
H39A H 0.1734 -0.3538 0.0219 0.081 Uiso 1 1 calc R . .
H39B H 0.1076 -0.3803 0.1067 0.081 Uiso 1 1 calc R . .
H39C H 0.1208 -0.4902 0.0095 0.081 Uiso 1 1 calc R . .
C53 C 0.3363(3) -0.4618(3) 0.1019(3) 0.0302(8) Uani 1 1 d . . .
H53 H 0.2970 -0.5345 0.0347 0.036 Uiso 1 1 calc R . .
C63 C 0.2808(3) -0.3782(3) 0.1328(3) 0.0257(8) Uani 1 1 d . . .
N1 N 0.1708(2) 0.1324(2) 0.3942(2) 0.0231(6) Uani 1 1 d . . .
N2 N 0.1663(2) -0.0267(2) 0.4652(2) 0.0211(6) Uani 1 1 d . . .
N3 N 0.2797(2) -0.0137(2) 0.1766(2) 0.0245(6) Uani 1 1 d . . .
N4 N 0.2869(2) -0.1811(2) 0.2577(2) 0.0222(6) Uani 1 1 d . . .
O1 O 0.1325(2) 0.2976(2) 0.58738(18) 0.0268(5) Uani 1 1 d . . .
O2 O 0.12645(19) 0.11895(19) 0.66859(18) 0.0239(5) Uani 1 1 d . . .
F1 F 0.0764(2) 0.4886(2) 0.61723(19) 0.0526(6) Uani 1 1 d . . .
F2 F 0.2251(2) 0.5603(2) 0.7581(3) 0.0831(10) Uani 1 1 d . . .
F3 F 0.0428(3) 0.5049(2) 0.7660(2) 0.0600(7) Uani 1 1 d . . .
F4 F 0.0377(2) 0.2239(2) 0.9000(2) 0.0590(7) Uani 1 1 d . . .
F5 F 0.2164(2) 0.2219(2) 0.91034(18) 0.0483(6) Uani 1 1 d . . .
F6 F 0.05888(19) 0.05456(18) 0.81514(17) 0.0389(5) Uani 1 1 d . . .
Pd1 Pd 0.14362(2) 0.13113(2) 0.53094(2) 0.02033(9) Uani 1 1 d . . .
C40 C 0.5392(15) 0.4899(10) 0.4619(13) 0.106(6) Uani 0.50 1 d PD . 1
C41 C 0.5005(8) 0.4085(11) 0.5127(7) 0.154(4) Uani 0.50 1 d PD A 1
H41A H 0.5372 0.3473 0.4926 0.232 Uiso 0.50 1 calc PR A 1
H41B H 0.4114 0.3668 0.4871 0.232 Uiso 0.50 1 calc PR A 1
H41C H 0.5273 0.4576 0.5920 0.232 Uiso 0.50 1 calc PR A 1
O3 O 0.5962(12) 0.4939(11) 0.4082(9) 0.134(4) Uani 0.50 1 d P B 1
C41B C 0.5005(8) 0.4085(11) 0.5127(7) 0.154(4) Uani 0.50 1 d P . 2
H41D H 0.5896 0.4408 0.5411 0.232 Uiso 0.50 1 calc PR . 2
H41E H 0.4755 0.3583 0.4336 0.232 Uiso 0.50 1 calc PR . 2
H41F H 0.4633 0.3580 0.5462 0.232 Uiso 0.50 1 calc PR . 2
H4N H 0.284(3) -0.144(3) 0.216(3) 0.044(12) Uiso 1 1 d . . .
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'
F F 0.0171 0.0103 '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 C9 116.1(3) . .
N1 C1 C2 110.2(3) . .
C9 C1 C2 133.7(3) . .
N3 C2 C3 132.4(3) . .
N3 C2 C1 122.8(3) . .
C3 C2 C1 104.8(3) . .
C4 C3 C8 119.9(3) . .
C4 C3 C2 133.9(3) . .
C8 C3 C2 106.2(3) . .
C5 C4 C3 119.2(3) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C4 C5 C6 120.4(3) . .
C4 C5 H5 119.8 . .
C6 C5 H5 119.8 . .
C7 C6 C5 121.9(3) . .
C7 C6 H6 119.1 . .
C5 C6 H6 119.1 . .
C8 C7 C6 117.8(3) . .
C8 C7 H7 121.1 . .
C6 C7 H7 121.1 . .
C7 C8 N1 128.5(3) . .
C7 C8 C3 121.0(3) . .
N1 C8 C3 110.5(3) . .
N2 C9 C1 115.6(3) . .
N2 C9 C10 110.4(3) . .
C1 C9 C10 133.9(3) . .
N4 C10 C11 131.3(3) . .
N4 C10 C9 123.5(3) . .
C11 C10 C9 105.1(3) . .
C12 C11 C16 119.7(3) . .
C12 C11 C10 133.6(3) . .
C16 C11 C10 106.6(3) . .
C13 C12 C11 119.1(3) . .
C13 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C12 C13 C14 120.6(3) . .
C12 C13 H13 119.7 . .
C14 C13 H13 119.7 . .
C15 C14 C13 122.1(3) . .
C15 C14 H14 119.0 . .
C13 C14 H14 119.0 . .
C14 C15 C16 118.3(3) . .
C14 C15 H15 120.9 . .
C16 C15 H15 120.9 . .
N2 C16 C15 129.4(3) . .
N2 C16 C11 110.4(3) . .
C15 C16 C11 120.2(3) . .
F2 C17 F1 107.9(3) . .
F2 C17 F3 107.4(3) . .
F1 C17 F3 105.8(3) . .
F2 C17 C18 110.5(3) . .
F1 C17 C18 112.7(3) . .
F3 C17 C18 112.3(3) . .
O1 C18 C19 128.7(3) . .
O1 C18 C17 113.8(3) . .
C19 C18 C17 117.5(3) . .
C20 C19 C18 123.6(3) . .
C20 C19 H19 118.2 . .
C18 C19 H19 118.2 . .
O2 C20 C19 129.2(3) . .
O2 C20 C21 113.3(3) . .
C19 C20 C21 117.3(3) . .
F6 C21 F4 107.8(3) . .
F6 C21 F5 107.5(3) . .
F4 C21 F5 106.7(3) . .
F6 C21 C20 112.8(3) . .
F4 C21 C20 111.8(3) . .
F5 C21 C20 110.0(3) . .
C23 C22 C27 121.1(3) . .
C23 C22 N3 119.7(3) . .
C27 C22 N3 119.2(3) . .
C22 C23 C24 118.3(3) . .
C22 C23 C28 121.2(3) . .
C24 C23 C28 120.5(3) . .
C25 C24 C23 122.0(4) . .
C25 C24 H24 119.0 . .
C23 C24 H24 119.0 . .
C26 C25 C24 118.3(3) . .
C26 C25 C29 120.7(4) . .
C24 C25 C29 121.0(4) . .
C25 C26 C27 122.6(3) . .
C25 C26 H26 118.7 . .
C27 C26 H26 118.7 . .
C26 C27 C22 117.7(3) . .
C26 C27 C30 120.6(3) . .
C22 C27 C30 121.8(3) . .
C23 C28 H28A 109.5 . .
C23 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C23 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C25 C29 H29A 109.5 . .
C25 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C25 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C32 C31 C63 121.2(3) . .
C32 C31 N4 120.7(3) . .
C63 C31 N4 117.9(3) . .
C33 C32 C31 118.1(3) . .
C33 C32 C37 119.9(3) . .
C31 C32 C37 122.0(3) . .
C34 C33 C32 122.4(3) . .
C34 C33 H33 118.8 . .
C32 C33 H33 118.8 . .
C53 C34 C33 117.6(3) . .
C53 C34 C38 121.4(3) . .
C33 C34 C38 121.1(3) . .
C32 C37 H37A 109.5 . .
C32 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C32 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C34 C38 H38A 109.5 . .
C34 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C34 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C63 C39 H39A 109.5 . .
C63 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C63 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C34 C53 C63 122.3(3) . .
C34 C53 H53 118.8 . .
C63 C53 H53 118.8 . .
C53 C63 C31 118.4(3) . .
C53 C63 C39 120.6(3) . .
C31 C63 C39 121.0(3) . .
C1 N1 C8 108.2(3) . .
C1 N1 Pd1 113.7(2) . .
C8 N1 Pd1 137.7(2) . .
C16 N2 C9 107.4(2) . .
C16 N2 Pd1 138.2(2) . .
C9 N2 Pd1 112.69(19) . .
C2 N3 C22 118.0(3) . .
C10 N4 C31 125.6(3) . .
C10 N4 H4N 116(2) . .
C31 N4 H4N 118(2) . .
C18 O1 Pd1 123.3(2) . .
C20 O2 Pd1 122.7(2) . .
N1 Pd1 N2 80.88(10) . .
N1 Pd1 O2 174.01(10) . .
N2 Pd1 O2 93.76(10) . .
N1 Pd1 O1 93.08(10) . .
N2 Pd1 O1 173.31(10) . .
O2 Pd1 O1 92.13(9) . .
O3 C40 C41 108.4(12) . 2_666
O3 C40 C41 134.0(14) . .
C41 C40 C41 117.6(14) 2_666 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.356(4) .
C1 C9 1.387(4) .
C1 C2 1.467(4) .
C2 N3 1.309(4) .
C2 C3 1.463(4) .
C3 C4 1.392(5) .
C3 C8 1.415(4) .
C4 C5 1.378(5) .
C4 H4 0.9500 .
C5 C6 1.392(5) .
C5 H5 0.9500 .
C6 C7 1.387(5) .
C6 H6 0.9500 .
C7 C8 1.385(4) .
C7 H7 0.9500 .
C8 N1 1.402(4) .
C9 N2 1.383(4) .
C9 C10 1.440(4) .
C10 N4 1.333(4) .
C10 C11 1.435(4) .
C11 C12 1.405(4) .
C11 C16 1.429(4) .
C12 C13 1.365(5) .
C12 H12 0.9500 .
C13 C14 1.408(5) .
C13 H13 0.9500 .
C14 C15 1.368(5) .
C14 H14 0.9500 .
C15 C16 1.398(4) .
C15 H15 0.9500 .
C16 N2 1.371(4) .
C17 F2 1.306(4) .
C17 F1 1.321(4) .
C17 F3 1.330(4) .
C17 C18 1.530(5) .
C18 O1 1.258(4) .
C18 C19 1.384(5) .
C19 C20 1.382(5) .
C19 H19 0.9500 .
C20 O2 1.263(4) .
C20 C21 1.528(5) .
C21 F6 1.321(4) .
C21 F4 1.333(4) .
C21 F5 1.334(4) .
C22 C23 1.389(5) .
C22 C27 1.404(5) .
C22 N3 1.436(4) .
C23 C24 1.390(5) .
C23 C28 1.506(5) .
C24 C25 1.380(5) .
C24 H24 0.9500 .
C25 C26 1.369(5) .
C25 C29 1.513(5) .
C26 C27 1.390(5) .
C26 H26 0.9500 .
C27 C30 1.500(5) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 C32 1.390(4) .
C31 C63 1.393(5) .
C31 N4 1.432(4) .
C32 C33 1.389(5) .
C32 C37 1.503(5) .
C33 C34 1.388(5) .
C33 H33 0.9500 .
C34 C53 1.379(5) .
C34 C38 1.507(5) .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 C63 1.503(5) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C53 C63 1.389(5) .
C53 H53 0.9500 .
N1 Pd1 1.987(3) .
N2 Pd1 1.991(2) .
N4 H4N 0.88(4) .
O1 Pd1 2.022(2) .
O2 Pd1 2.021(2) .
C40 O3 1.091(16) .
C40 C41 1.453(11) 2_666
C40 C41 1.478(12) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
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
N1 C1 C2 N3 178.3(3)
C9 C1 C2 N3 -0.2(6)
N1 C1 C2 C3 -1.4(4)
C9 C1 C2 C3 -179.9(3)
N3 C2 C3 C4 2.9(7)
C1 C2 C3 C4 -177.4(4)
N3 C2 C3 C8 -179.5(3)
C1 C2 C3 C8 0.1(3)
C8 C3 C4 C5 0.0(5)
C2 C3 C4 C5 177.3(4)
C3 C4 C5 C6 -0.2(5)
C4 C5 C6 C7 0.1(6)
C5 C6 C7 C8 0.1(5)
C6 C7 C8 N1 -178.9(3)
C6 C7 C8 C3 -0.2(5)
C4 C3 C8 C7 0.2(5)
C2 C3 C8 C7 -177.7(3)
C4 C3 C8 N1 179.1(3)
C2 C3 C8 N1 1.1(4)
N1 C1 C9 N2 1.6(4)
C2 C1 C9 N2 -180.0(3)
N1 C1 C9 C10 -174.3(3)
C2 C1 C9 C10 4.2(6)
N2 C9 C10 N4 -179.8(3)
C1 C9 C10 N4 -3.8(6)
N2 C9 C10 C11 0.2(3)
C1 C9 C10 C11 176.2(3)
N4 C10 C11 C12 -1.4(6)
C9 C10 C11 C12 178.6(3)
N4 C10 C11 C16 179.3(3)
C9 C10 C11 C16 -0.6(3)
C16 C11 C12 C13 0.3(5)
C10 C11 C12 C13 -178.8(3)
C11 C12 C13 C14 -0.4(5)
C12 C13 C14 C15 0.2(5)
C13 C14 C15 C16 0.2(5)
C14 C15 C16 N2 177.9(3)
C14 C15 C16 C11 -0.3(5)
C12 C11 C16 N2 -178.5(3)
C10 C11 C16 N2 0.9(4)
C12 C11 C16 C15 0.0(5)
C10 C11 C16 C15 179.4(3)
F2 C17 C18 O1 -89.6(4)
F1 C17 C18 O1 31.2(4)
F3 C17 C18 O1 150.5(3)
F2 C17 C18 C19 87.6(4)
F1 C17 C18 C19 -151.6(3)
F3 C17 C18 C19 -32.3(5)
O1 C18 C19 C20 4.0(6)
C17 C18 C19 C20 -172.8(3)
C18 C19 C20 O2 -3.2(6)
C18 C19 C20 C21 172.1(3)
O2 C20 C21 F6 -33.0(4)
C19 C20 C21 F6 151.0(3)
O2 C20 C21 F4 -154.7(3)
C19 C20 C21 F4 29.3(4)
O2 C20 C21 F5 87.0(3)
C19 C20 C21 F5 -89.0(4)
C27 C22 C23 C24 -2.5(5)
N3 C22 C23 C24 178.8(3)
C27 C22 C23 C28 -179.0(3)
N3 C22 C23 C28 2.3(5)
C22 C23 C24 C25 0.3(5)
C28 C23 C24 C25 176.9(4)
C23 C24 C25 C26 1.9(5)
C23 C24 C25 C29 -177.8(3)
C24 C25 C26 C27 -2.1(5)
C29 C25 C26 C27 177.7(3)
C25 C26 C27 C22 0.0(5)
C25 C26 C27 C30 -179.6(3)
C23 C22 C27 C26 2.3(5)
N3 C22 C27 C26 -179.0(3)
C23 C22 C27 C30 -178.1(3)
N3 C22 C27 C30 0.6(5)
C63 C31 C32 C33 -0.8(5)
N4 C31 C32 C33 -175.3(3)
C63 C31 C32 C37 177.4(3)
N4 C31 C32 C37 2.9(5)
C31 C32 C33 C34 0.6(5)
C37 C32 C33 C34 -177.6(3)
C32 C33 C34 C53 0.2(6)
C32 C33 C34 C38 -179.7(4)
C33 C34 C53 C63 -0.7(5)
C38 C34 C53 C63 179.1(3)
C34 C53 C63 C31 0.6(5)
C34 C53 C63 C39 -179.6(4)
C32 C31 C63 C53 0.2(5)
N4 C31 C63 C53 174.9(3)
C32 C31 C63 C39 -179.6(3)
N4 C31 C63 C39 -4.9(5)
C9 C1 N1 C8 -179.1(3)
C2 C1 N1 C8 2.1(4)
C9 C1 N1 Pd1 6.2(4)
C2 C1 N1 Pd1 -172.6(2)
C7 C8 N1 C1 176.7(3)
C3 C8 N1 C1 -2.0(4)
C7 C8 N1 Pd1 -10.5(6)
C3 C8 N1 Pd1 170.7(2)
C15 C16 N2 C9 -179.1(3)
C11 C16 N2 C9 -0.8(3)
C15 C16 N2 Pd1 17.7(5)
C11 C16 N2 Pd1 -163.9(2)
C1 C9 N2 C16 -176.4(3)
C10 C9 N2 C16 0.4(3)
C1 C9 N2 Pd1 -8.5(3)
C10 C9 N2 Pd1 168.3(2)
C3 C2 N3 C22 7.2(5)
C1 C2 N3 C22 -172.4(3)
C23 C22 N3 C2 -102.3(4)
C27 C22 N3 C2 79.0(4)
C11 C10 N4 C31 -7.8(5)
C9 C10 N4 C31 172.1(3)
C32 C31 N4 C10 -68.2(4)
C63 C31 N4 C10 117.1(4)
C19 C18 O1 Pd1 0.4(5)
C17 C18 O1 Pd1 177.3(2)
C19 C20 O2 Pd1 -1.8(5)
C21 C20 O2 Pd1 -177.2(2)
C1 N1 Pd1 N2 -8.4(2)
C8 N1 Pd1 N2 179.1(3)
C1 N1 Pd1 O2 18.3(11)
C8 N1 Pd1 O2 -154.2(9)
C1 N1 Pd1 O1 168.7(2)
C8 N1 Pd1 O1 -3.8(3)
C16 N2 Pd1 N1 171.6(3)
C9 N2 Pd1 N1 9.1(2)
C16 N2 Pd1 O2 -5.7(3)
C9 N2 Pd1 O2 -168.2(2)
C16 N2 Pd1 O1 146.1(8)
C9 N2 Pd1 O1 -16.5(10)
C20 O2 Pd1 N1 154.7(9)
C20 O2 Pd1 N2 -178.9(2)
C20 O2 Pd1 O1 4.3(2)
C18 O1 Pd1 N1 179.3(3)
C18 O1 Pd1 N2 -155.5(8)
C18 O1 Pd1 O2 -3.7(3)
