#------------------------------------------------------------------------------
#$Date: 2019-10-08 04:16:01 +0300 (Tue, 08 Oct 2019) $
#$Revision: 219145 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/13/7701318.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_7701318
loop_
_publ_author_name
'Schlagintweit, Jonas F.'
'Nguyen, Linda'
'Dyckhoff, Florian'
'Kaiser, Felix'
'Reich, Robert M.'
'Kühn, Fritz E'
_publ_section_title
;
 Exploring different coordination modes of the first tetradentate
 NHC/1,2,3-triazole hybrid ligand for group 10 complexes.
;
_journal_issue                   39
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14820
_journal_page_last               14828
_journal_paper_doi               10.1039/c9dt03430g
_journal_volume                  48
_journal_year                    2019
_chemical_compound_source        'see text'
_chemical_formula_moiety
'C71.52 H86.20 N20 Pd, 2(F6 P), 2(C4 H10 O), 0.828(C3 H7)'
_chemical_formula_sum            'C82 H112 F12 N20 O2 P2 Pd'
_chemical_formula_weight         1806.26
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_update_record
;
2019-08-22 deposited with the CCDC.    2019-09-18 downloaded from the CCDC.
;
_cell_angle_alpha                104.056(6)
_cell_angle_beta                 92.793(6)
_cell_angle_gamma                111.557(5)
_cell_formula_units_Z            1
_cell_length_a                   10.2595(19)
_cell_length_b                   11.748(2)
_cell_length_c                   20.722(4)
_cell_measurement_reflns_used    9721
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.8563
_cell_measurement_theta_min      2.2447
_cell_volume                     2226.8(7)
_computing_cell_refinement       'SAINT (Bruker, 2017)'
_computing_data_collection       'APEX III Control Software (Bruker, 2016)'
_computing_data_reduction        'SAINT (Bruker, 2017)'
_computing_molecular_graphics    'PLATON (Spek, 2011)'
_computing_publication_material  'PLATON (Spek, 2011), enCIFer (Allen, 2014)'
_computing_structure_refinement
'SHELXL2014 (Sheldrick, 2014), SHELXLE (Huebschle, 2011)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 ' CMOS plate '
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       ' κ-geometry diffractometer '
_diffrn_measurement_device_type  ' Bruker Photon CMOS '
_diffrn_measurement_method       ' phi- and omega-rotation '
_diffrn_radiation_monochromator  'Helios optic'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'TXS rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.0373
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65958
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_correction_T_min  0.6327
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2, Bruker, 2016'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.345
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.095
_refine_diff_density_max         3.078
_refine_diff_density_min         -1.480
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         8134
_refine_ls_number_restraints     651
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0851
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+(0.0376P)²+22.0423P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2143
_refine_ls_wR_factor_ref         0.2181
_reflns_number_gt                7731
_reflns_number_total             8134
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c9dt03430g2.cif
_cod_data_source_block           compound_6
_cod_database_code               7701318
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd Uani 0.50000 0.50000 0.50000 1.000 0.0200(2) d SP . .
P1 P Uani 0.8508(3) 0.2032(2) 0.57292(13) 0.844(5) 0.0497(8) d DUP . 1
P1A P Uani 0.7892(15) 0.2022(11) 0.5844(7) 0.156(5) 0.0497(8) d DUP . 2
N1 N Uani 0.6723(6) 0.3633(6) 0.4198(3) 1.000 0.0485(19) d . . .
F1 F Uani 0.9935(7) 0.1784(6) 0.5722(4) 0.844(5) 0.076(3) d DUP . 1
N2 N Uani 0.5093(6) 0.2414(5) 0.4615(3) 1.000 0.0412(17) d . . .
F2 F Uani 0.7095(6) 0.2298(6) 0.5741(3) 0.844(5) 0.063(2) d DUP . 1
N3 N Uani 0.2765(6) 0.2368(5) 0.4688(3) 1.000 0.0334(17) d . . .
F3 F Uani 0.7874(7) 0.0985(6) 0.6127(3) 0.844(5) 0.065(2) d DUP . 1
N4 N Uani 0.1890(5) 0.3455(5) 0.4260(3) 1.000 0.0340(17) d . . .
F4 F Uani 0.9096(7) 0.3065(5) 0.5321(4) 0.844(5) 0.074(2) d DUP . 1
N5 N Uani 0.5584(7) 0.4880(9) 0.3396(4) 1.000 0.074(3) d . . .
F5 F Uani 0.7886(7) 0.0942(4) 0.5034(3) 0.844(5) 0.0642(18) d DUP . 1
F6 F Uani 0.9178(7) 0.3123(7) 0.6421(4) 0.844(5) 0.088(2) d DUP . 1
N6 N Uani 0.5312(7) 0.5272(8) 0.2887(4) 1.000 0.069(3) d . . .
N7 N Uani 0.6512(6) 0.5650(6) 0.2613(4) 1.000 0.054(2) d . . .
N8 N Uani -0.0297(6) 0.3590(6) 0.3103(3) 1.000 0.0391(19) d . . .
N9 N Uani -0.0526(6) 0.3480(6) 0.2456(3) 1.000 0.0409(19) d . . .
N10 N Uani 0.0765(6) 0.3939(5) 0.2260(3) 1.000 0.0405(17) d . . .
C1 C Uani 0.5732(6) 0.3639(6) 0.4604(3) 1.000 0.0340(19) d . . .
C2 C Uani 0.6707(10) 0.2439(9) 0.3943(5) 1.000 0.067(3) d . . .
C3 C Uani 0.5697(11) 0.1672(8) 0.4208(4) 1.000 0.067(3) d . . .
C4 C Uani 0.3884(9) 0.2044(6) 0.4964(4) 1.000 0.055(3) d . . .
C5 C Uani 0.3073(6) 0.3559(5) 0.4621(3) 1.000 0.0259(17) d . . .
C6 C Uani 0.1415(8) 0.1545(7) 0.4376(4) 1.000 0.049(2) d . . .
C7 C Uani 0.0864(7) 0.2239(7) 0.4115(4) 1.000 0.048(2) d . . .
C8 C Uani 0.7662(7) 0.4742(9) 0.4010(4) 1.000 0.056(3) d . . .
C9 C Uani 0.6962(7) 0.4992(8) 0.3459(4) 1.000 0.054(2) d . . .
C10 C Uani 0.7544(7) 0.5478(7) 0.2959(4) 1.000 0.052(2) d . . .
C11 C Uani 0.6568(8) 0.6221(8) 0.2069(5) 1.000 0.056(3) d . . .
C12 C Uani 0.6901(9) 0.7529(8) 0.2228(6) 1.000 0.070(3) d . . .
C13 C Uani 0.6931(10) 0.8070(9) 0.1694(6) 1.000 0.081(4) d . . .
C14 C Uani 0.6683(12) 0.7322(10) 0.1039(6) 1.000 0.086(4) d . . .
C15 C Uani 0.6364(10) 0.6035(9) 0.0898(5) 1.000 0.070(3) d . . .
C16 C Uani 0.6311(9) 0.5438(8) 0.1409(5) 1.000 0.060(3) d . . .
C17 C Uani 0.7242(16) 0.8396(13) 0.2882(8) 0.586(12) 0.052(3) d DUP A 10
C18 C Uani 0.8797(15) 0.8867(15) 0.3158(8) 0.586(12) 0.065(4) d DUP A 10
C19 C Uani 0.6850(16) 0.9538(13) 0.2972(8) 0.586(12) 0.063(4) d DUP A 10
C20 C Uani 0.5932(19) 0.403(4) 0.1281(14) 0.646(14) 0.062(3) d DUP B 3
C20A C Uani 0.601(4) 0.400(8) 0.120(3) 0.354(14) 0.061(4) d DUP B 4
C21 C Uani 0.4302(15) 0.3286(13) 0.1108(8) 0.646(14) 0.072(4) d DUP B 3
C21A C Uani 0.489(3) 0.329(2) 0.0548(14) 0.354(14) 0.065(5) d DUP B 4
C22 C Uani 0.6645(17) 0.3510(13) 0.0746(8) 0.646(14) 0.067(4) d DUP B 3
C22A C Uani 0.735(3) 0.381(2) 0.1084(14) 0.354(14) 0.061(6) d DUP B 4
C23 C Uani 0.1685(8) 0.4488(7) 0.4054(4) 1.000 0.049(2) d . . .
C24 C Uani 0.1130(6) 0.4147(6) 0.3330(3) 1.000 0.0365(19) d . . .
C25 C Uani 0.1794(7) 0.4346(6) 0.2790(4) 1.000 0.043(2) d . . .
C26 C Uani 0.105(3) 0.4119(17) 0.1656(10) 0.40(3) 0.035(4) d DUP . 12
C26A C Uani 0.072(2) 0.3863(14) 0.1515(7) 0.60(3) 0.042(5) d DUP . 13
C27 C Uani 0.145(3) 0.5336(17) 0.1557(10) 0.40(3) 0.037(4) d DUP . 12
C27A C Uani 0.1094(18) 0.5014(17) 0.1341(10) 0.60(3) 0.052(5) d DUP . 13
C28 C Uani 0.163(2) 0.541(2) 0.0901(10) 0.40(3) 0.044(4) d DUP . 12
C28A C Uani 0.114(2) 0.495(2) 0.0659(11) 0.60(3) 0.066(6) d DUP . 13
C29 C Uani 0.141(3) 0.434(2) 0.0377(9) 0.40(3) 0.043(5) d DUP . 12
C29A C Uani 0.079(3) 0.379(3) 0.0181(9) 0.60(3) 0.070(6) d DUP . 13
C30 C Uani 0.099(3) 0.319(2) 0.0498(9) 0.40(3) 0.044(4) d DUP . 12
C30A C Uani 0.042(2) 0.270(2) 0.0374(7) 0.60(3) 0.059(5) d DUP . 13
C31 C Uani 0.081(3) 0.3017(18) 0.1143(9) 0.40(3) 0.038(4) d DUP . 12
C31A C Uani 0.034(2) 0.2674(16) 0.1047(7) 0.60(3) 0.046(4) d DUP . 13
C32 C Uani 0.1632(19) 0.6487(16) 0.2107(10) 0.40(3) 0.036(4) d DUP . 12
C32A C Uani 0.1426(18) 0.6263(15) 0.1844(13) 0.60(3) 0.070(6) d DUP . 13
C33 C Uani 0.3203(18) 0.7310(18) 0.2357(12) 0.40(3) 0.041(5) d DUP . 12
C33A C Uani 0.3005(19) 0.7093(18) 0.192(2) 0.60(3) 0.113(11) d DUP . 13
C34 C Uani 0.088(2) 0.731(2) 0.1915(13) 0.40(3) 0.040(6) d DUP . 12
C34A C Uani 0.054(3) 0.700(2) 0.1669(16) 0.60(3) 0.092(9) d DUP . 13
C35 C Uani 0.040(3) 0.1732(19) 0.1260(10) 0.40(3) 0.049(5) d DUP . 12
C35A C Uani -0.020(2) 0.1448(15) 0.1230(7) 0.60(3) 0.050(4) d DUP . 13
C36 C Uani 0.140(3) 0.110(3) 0.0996(13) 0.40(3) 0.062(7) d DUP . 12
C36A C Uani 0.061(3) 0.0609(19) 0.0991(8) 0.60(3) 0.065(6) d DUP . 13
C37 C Uani -0.115(3) 0.092(2) 0.0948(15) 0.40(3) 0.065(7) d DUP . 12
C37A C Uani -0.180(2) 0.0772(18) 0.0972(14) 0.60(3) 0.086(8) d DUP . 13
F1A F Uani 0.890(3) 0.135(2) 0.5533(11) 0.156(5) 0.051(4) d DUP . 2
F2A F Uani 0.695(2) 0.276(2) 0.6161(13) 0.156(5) 0.056(6) d DUP . 2
F3A F Uani 0.753(3) 0.118(2) 0.6364(12) 0.156(5) 0.057(5) d DUP . 2
F4A F Uani 0.825(3) 0.2880(18) 0.5328(11) 0.156(5) 0.048(5) d DUP . 2
F5A F Uani 0.661(2) 0.0961(17) 0.5301(11) 0.156(5) 0.064(4) d DUP . 2
F6A F Uani 0.923(2) 0.309(2) 0.6367(11) 0.156(5) 0.066(5) d DUP . 2
O1 O Uani 0.3693(7) 0.0470(6) 0.1815(3) 1.000 0.072(2) d . . .
C38 C Uani 0.2996(12) 0.1425(11) 0.2814(5) 1.000 0.076(4) d . . .
C39 C Uani 0.4143(11) 0.1354(12) 0.2441(5) 1.000 0.087(4) d . . .
C40 C Uani 0.4742(11) 0.0305(11) 0.1455(5) 1.000 0.074(4) d . . .
C41 C Uani 0.4174(14) -0.0609(12) 0.0787(6) 1.000 0.105(5) d . . .
C17A C Uani 0.7072(19) 0.8220(17) 0.3107(13) 0.414(12) 0.054(4) d DUP A 11
C18A C Uani 0.824(2) 0.9530(19) 0.3257(12) 0.414(12) 0.068(5) d DUP A 11
C19A C Uani 0.5732(19) 0.8371(19) 0.3299(10) 0.414(12) 0.058(5) d DUP A 11
H4AB H Uiso 0.35217 0.11147 0.49097 1.000 0.0650 c RU . .
H2 H Uiso 0.72917 0.22031 0.36412 1.000 0.0800 c RU . .
H8AB H Uiso 0.79809 0.55001 0.44062 1.000 0.0680 c RU . .
H3 H Uiso 0.54373 0.07805 0.41312 1.000 0.0800 c RU . .
H4A H Uiso 0.41729 0.24922 0.54506 1.000 0.0650 c RU . .
H6 H Uiso 0.09669 0.06663 0.43500 1.000 0.0590 c RU . .
H7 H Uiso -0.00641 0.19457 0.38751 1.000 0.0570 c RU . .
H8A H Uiso 0.85105 0.45960 0.38715 1.000 0.0680 c RU . .
H10 H Uiso 0.84883 0.56608 0.28699 1.000 0.0630 c RU . .
H13 H Uiso 0.71219 0.89526 0.17833 1.000 0.0970 c RU . .
H14 H Uiso 0.67326 0.77010 0.06795 1.000 0.1030 c RU . .
H15 H Uiso 0.61746 0.55382 0.04422 1.000 0.0840 c RU . .
H17 H Uiso 0.67083 0.78990 0.31810 0.586(12) 0.0620 c RUP A 10
H18A H Uiso 0.89485 0.92704 0.36440 0.586(12) 0.0980 c RUP A 10
H18B H Uiso 0.93587 0.94910 0.29360 0.586(12) 0.0980 c RUP A 10
H18C H Uiso 0.90910 0.81464 0.30740 0.586(12) 0.0980 c RUP A 10
H19A H Uiso 0.68175 0.98811 0.34488 0.586(12) 0.0950 c RUP A 10
H19B H Uiso 0.59179 0.92807 0.27084 0.586(12) 0.0950 c RUP A 10
H19C H Uiso 0.75609 1.01949 0.28163 0.586(12) 0.0950 c RUP A 10
H20 H Uiso 0.62519 0.38894 0.17082 0.646(14) 0.0740 c RUP B 3
H20A H Uiso 0.56269 0.36320 0.15673 0.354(14) 0.0730 c RUP B 4
H21A H Uiso 0.40630 0.23977 0.11072 0.646(14) 0.1090 c RUP B 3
H21B H Uiso 0.39721 0.33120 0.06619 0.646(14) 0.1090 c RUP B 3
H21C H Uiso 0.38400 0.36779 0.14448 0.646(14) 0.1090 c RUP B 3
H21D H Uiso 0.42686 0.24490 0.05819 0.354(14) 0.0980 c RUP B 4
H21E H Uiso 0.53778 0.31804 0.01558 0.354(14) 0.0980 c RUP B 4
H21F H Uiso 0.43280 0.37854 0.04985 0.354(14) 0.0980 c RUP B 4
H22A H Uiso 0.63852 0.25997 0.06967 0.646(14) 0.1010 c RUP B 3
H22B H Uiso 0.76753 0.39625 0.08711 0.646(14) 0.1010 c RUP B 3
H22C H Uiso 0.63440 0.36266 0.03193 0.646(14) 0.1010 c RUP B 3
H22D H Uiso 0.71466 0.28945 0.09533 0.354(14) 0.0930 c RUP B 4
H22E H Uiso 0.80318 0.42312 0.14997 0.354(14) 0.0930 c RUP B 4
H22F H Uiso 0.77417 0.41752 0.07245 0.354(14) 0.0930 c RUP B 4
H23A H Uiso 0.26025 0.52315 0.41573 1.000 0.0600 c RU . .
H23B H Uiso 0.10165 0.47480 0.43220 1.000 0.0600 c RU . .
H25 H Uiso 0.27882 0.47028 0.27882 1.000 0.0510 c RU . .
H28 H Uiso 0.19022 0.62208 0.08134 0.40(3) 0.0520 c RUP . 12
H28A H Uiso 0.14224 0.57064 0.05224 0.60(3) 0.0790 c RUP . 13
H29 H Uiso 0.15509 0.44173 -0.00628 0.40(3) 0.0520 c RUP . 12
H29A H Uiso 0.08040 0.37489 -0.02818 0.60(3) 0.0840 c RUP . 13
H30 H Uiso 0.08060 0.24613 0.01297 0.40(3) 0.0520 c RUP . 12
H30A H Uiso 0.01893 0.19204 0.00379 0.60(3) 0.0710 c RUP . 13
H32 H Uiso 0.12089 0.61902 0.24910 0.40(3) 0.0440 c RUP . 12
H32A H Uiso 0.12198 0.60992 0.22866 0.60(3) 0.0840 c RUP . 13
H33A H Uiso 0.33026 0.80638 0.27193 0.40(3) 0.0610 c RUP . 12
H33B H Uiso 0.36613 0.75797 0.19852 0.40(3) 0.0610 c RUP . 12
H33C H Uiso 0.36550 0.68151 0.25283 0.40(3) 0.0610 c RUP . 12
H33D H Uiso 0.32199 0.79136 0.22560 0.60(3) 0.1690 c RUP . 13
H33E H Uiso 0.32441 0.72360 0.14896 0.60(3) 0.1690 c RUP . 13
H33F H Uiso 0.35646 0.66603 0.20751 0.60(3) 0.1690 c RUP . 13
H34A H Uiso 0.07502 0.78564 0.23255 0.40(3) 0.0590 c RUP . 12
H34B H Uiso -0.00475 0.67533 0.16443 0.40(3) 0.0590 c RUP . 12
H34C H Uiso 0.14602 0.78434 0.16544 0.40(3) 0.0590 c RUP . 12
H34D H Uiso 0.08242 0.78148 0.20166 0.60(3) 0.1360 c RUP . 13
H34E H Uiso -0.04662 0.64924 0.16497 0.60(3) 0.1360 c RUP . 13
H34F H Uiso 0.07138 0.71574 0.12319 0.60(3) 0.1360 c RUP . 13
H35 H Uiso 0.04775 0.18528 0.17570 0.40(3) 0.0590 c RUP . 12
H35A H Uiso -0.00757 0.16651 0.17329 0.60(3) 0.0600 c RUP . 13
H36A H Uiso 0.11045 0.02575 0.10801 0.40(3) 0.0930 c RUP . 12
H36B H Uiso 0.23711 0.16289 0.12280 0.40(3) 0.0930 c RUP . 12
H36C H Uiso 0.13742 0.09925 0.05114 0.40(3) 0.0930 c RUP . 12
H36D H Uiso 0.02132 -0.01747 0.11301 0.60(3) 0.0970 c RUP . 13
H36E H Uiso 0.16119 0.10679 0.11899 0.60(3) 0.0970 c RUP . 13
H36F H Uiso 0.05268 0.03915 0.04993 0.60(3) 0.0970 c RUP . 13
H37A H Uiso -0.14292 0.00749 0.10278 0.40(3) 0.0980 c RUP . 12
H37B H Uiso -0.12642 0.08146 0.04626 0.40(3) 0.0980 c RUP . 12
H37C H Uiso -0.17574 0.13353 0.11551 0.40(3) 0.0980 c RUP . 12
H37D H Uiso -0.21478 -0.00914 0.10249 0.60(3) 0.1280 c RUP . 13
H37E H Uiso -0.19779 0.07236 0.04947 0.60(3) 0.1280 c RUP . 13
H37F H Uiso -0.23003 0.12528 0.12306 0.60(3) 0.1280 c RUP . 13
H38A H Uiso 0.33903 0.19303 0.32814 1.000 0.1140 c RU . .
H38B H Uiso 0.23520 0.05625 0.28047 1.000 0.1140 c RU . .
H38C H Uiso 0.24734 0.18287 0.26069 1.000 0.1140 c RU . .
H39A H Uiso 0.46865 0.22053 0.23830 1.000 0.1040 c RU . .
H39B H Uiso 0.47945 0.11371 0.27101 1.000 0.1040 c RU . .
H40A H Uiso 0.53211 0.00041 0.17133 1.000 0.0880 c RU . .
H40B H Uiso 0.53716 0.11383 0.14033 1.000 0.0880 c RU . .
H41A H Uiso 0.49367 -0.08152 0.05901 1.000 0.1570 c RU . .
H41B H Uiso 0.37762 -0.02341 0.04961 1.000 0.1570 c RU . .
H41C H Uiso 0.34283 -0.13887 0.08279 1.000 0.1570 c RU . .
H17A H Uiso 0.73329 0.76973 0.33649 0.414(12) 0.0640 c RUP A 11
H18D H Uiso 0.84316 0.99447 0.37419 0.414(12) 0.1020 c RUP A 11
H18E H Uiso 0.79567 1.00437 0.30172 0.414(12) 0.1020 c RUP A 11
H18F H Uiso 0.91071 0.94500 0.31072 0.414(12) 0.1020 c RUP A 11
H19D H Uiso 0.59122 0.88839 0.37684 0.414(12) 0.0870 c RUP A 11
H19E H Uiso 0.49850 0.75288 0.32460 0.414(12) 0.0870 c RUP A 11
H19F H Uiso 0.54288 0.87980 0.30061 0.414(12) 0.0870 c RUP A 11
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'
F F 0.0171 0.0103 ' 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'
P P 0.1023 0.0942 ' 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
C1 Pd1 C5 83.3(3) . . yes
C1 Pd1 C1 180.00 . 2_666 yes
C1 Pd1 C5 96.7(3) . 2_666 yes
C1 Pd1 C5 96.7(3) 2_666 . yes
C5 Pd1 C5 180.00 . 2_666 yes
C1 Pd1 C5 83.3(3) 2_666 2_666 yes
F1 P1 F3 90.4(4) . . yes
F1 P1 F4 90.9(4) . . yes
F1 P1 F5 88.3(4) . . yes
F1 P1 F6 90.0(4) . . yes
F2 P1 F3 90.0(4) . . yes
F2 P1 F4 88.7(4) . . yes
F2 P1 F5 92.3(4) . . yes
F2 P1 F6 89.4(4) . . yes
F3 P1 F4 178.4(4) . . yes
F3 P1 F5 89.7(3) . . yes
F3 P1 F6 90.8(4) . . yes
F4 P1 F5 89.4(4) . . yes
F4 P1 F6 90.1(4) . . yes
F5 P1 F6 178.2(4) . . yes
F1 P1 F2 179.3(4) . . yes
F1A P1A F2A 177.1(16) . . yes
F1A P1A F4A 89.7(15) . . yes
F1A P1A F5A 89.0(14) . . yes
F1A P1A F3A 91.0(15) . . yes
F2A P1A F3A 90.7(16) . . yes
F2A P1A F4A 88.7(15) . . yes
F2A P1A F5A 93.4(14) . . yes
F2A P1A F6A 88.7(14) . . yes
F3A P1A F4A 179.3(15) . . yes
F3A P1A F5A 90.8(14) . . yes
F3A P1A F6A 90.8(14) . . yes
F4A P1A F5A 89.5(14) . . yes
F4A P1A F6A 89.0(14) . . yes
F5A P1A F6A 177.5(15) . . yes
F1A P1A F6A 89.0(15) . . yes
C2 N1 C8 122.5(7) . . yes
C1 N1 C2 112.3(7) . . yes
C1 N1 C8 125.2(7) . . yes
C1 N2 C3 109.5(6) . . yes
C1 N2 C4 119.9(6) . . yes
C3 N2 C4 130.3(6) . . yes
C5 N3 C6 111.6(6) . . yes
C4 N3 C5 120.2(6) . . yes
C4 N3 C6 127.4(6) . . yes
C5 N4 C23 125.3(6) . . yes
C7 N4 C23 123.5(6) . . yes
C5 N4 C7 111.2(6) . . yes
N6 N5 C9 109.8(8) . . yes
N5 N6 N7 107.5(7) . . yes
C10 N7 C11 130.2(7) . . yes
N6 N7 C10 109.4(7) . . yes
N6 N7 C11 120.3(7) . . yes
N9 N8 C24 109.6(6) . . yes
N8 N9 N10 106.8(6) . . yes
N9 N10 C25 109.9(6) . . yes
N9 N10 C26A 114.7(9) . . yes
C25 N10 C26 122.0(14) . . yes
N9 N10 C26 127.8(14) . . yes
C25 N10 C26A 135.4(10) . . yes
N1 C1 N2 104.6(6) . . yes
Pd1 C1 N2 123.2(5) . . yes
Pd1 C1 N1 131.3(5) . . yes
N1 C2 C3 105.7(9) . . yes
N2 C3 C2 107.9(8) . . yes
N2 C4 N3 109.6(6) . . yes
N3 C5 N4 104.0(5) . . yes
Pd1 C5 N4 134.1(5) . . yes
Pd1 C5 N3 121.9(5) . . yes
N3 C6 C7 105.9(7) . . yes
N4 C7 C6 107.4(7) . . yes
N1 C8 C9 112.1(7) . . yes
C8 C9 C10 128.4(8) . . no
N5 C9 C8 124.5(8) . . yes
N5 C9 C10 106.9(7) . . yes
N7 C10 C9 106.5(7) . . yes
C12 C11 C16 123.5(9) . . no
N7 C11 C12 118.2(9) . . yes
N7 C11 C16 118.3(8) . . yes
C13 C12 C17 115.4(10) . . no
C11 C12 C13 117.6(10) . . no
C11 C12 C17 126.9(11) . . no
C12 C13 C14 120.0(10) . . no
C13 C14 C15 121.0(10) . . no
C14 C15 C16 121.7(10) . . no
C11 C16 C20 120.1(13) . . no
C11 C16 C15 116.1(9) . . no
C15 C16 C20A 118(2) . . no
C11 C16 C20A 126(2) . . no
C15 C16 C20 123.7(14) . . no
C12 C17 C18 111.6(13) . . no
C12 C17 C19 117.6(13) . . no
C18 C17 C19 108.2(13) . . no
C16 C20 C21 111(2) . . no
C16 C20 C22 113(2) . . no
C21 C20 C22 110(2) . . no
C16 C20A C22A 110(5) . . no
C21A C20A C22A 110(4) . . no
C16 C20A C21A 111(4) . . no
N4 C23 C24 113.8(6) . . yes
C23 C24 C25 131.7(7) . . no
N8 C24 C23 121.0(6) . . yes
N8 C24 C25 107.2(6) . . yes
N10 C25 C24 106.5(6) . . yes
C27 C26 C31 123.7(18) . . no
N10 C26 C31 115.4(16) . . yes
N10 C26 C27 120.7(18) . . yes
C27A C26A C31A 123.8(15) . . no
N10 C26A C27A 117.3(13) . . yes
N10 C26A C31A 118.9(13) . . yes
C28 C27 C32 121.0(18) . . no
C26 C27 C28 116.4(19) . . no
C26 C27 C32 122.6(18) . . no
C26A C27A C32A 122.9(17) . . no
C26A C27A C28A 117.1(18) . . no
C28A C27A C32A 119.9(18) . . no
C27 C28 C29 122(2) . . no
C27A C28A C29A 121(2) . . no
C28 C29 C30 119.3(18) . . no
C28A C29A C30A 119.9(18) . . no
C29 C30 C31 123.4(19) . . no
C29A C30A C31A 123.2(17) . . no
C26 C31 C30 115.5(19) . . no
C30 C31 C35 121.6(18) . . no
C26 C31 C35 122.9(17) . . no
C26A C31A C30A 115.2(16) . . no
C26A C31A C35A 123.2(13) . . no
C30A C31A C35A 121.5(15) . . no
C27 C32 C33 110.6(19) . . no
C33 C32 C34 109.6(16) . . no
C27 C32 C34 114.0(19) . . no
C27A C32A C34A 114(2) . . no
C33A C32A C34A 109.4(17) . . no
C27A C32A C33A 109.6(19) . . no
C31 C35 C37 109(2) . . no
C31 C35 C36 111(2) . . no
C36 C35 C37 113(2) . . no
C31A C35A C37A 108.4(16) . . no
C36A C35A C37A 112.9(16) . . no
C31A C35A C36A 113.4(17) . . no
C3 C2 H2 127.00 . . no
N1 C2 H2 127.00 . . no
N2 C3 H3 126.00 . . no
C2 C3 H3 126.00 . . no
N3 C4 H4AB 110.00 . . no
N2 C4 H4AB 110.00 . . no
N2 C4 H4A 110.00 . . no
N3 C4 H4A 110.00 . . no
H4AB C4 H4A 108.00 . . no
N3 C6 H6 127.00 . . no
C7 C6 H6 127.00 . . no
C6 C7 H7 126.00 . . no
N4 C7 H7 126.00 . . no
N1 C8 H8AB 109.00 . . no
C9 C8 H8A 109.00 . . no
N1 C8 H8A 109.00 . . no
C9 C8 H8AB 109.00 . . no
H8AB C8 H8A 108.00 . . no
C9 C10 H10 127.00 . . no
N7 C10 H10 127.00 . . no
C14 C13 H13 120.00 . . no
C12 C13 H13 120.00 . . no
C13 C14 H14 120.00 . . no
C15 C14 H14 119.00 . . no
C14 C15 H15 119.00 . . no
C16 C15 H15 119.00 . . no
C18 C17 H17 106.00 . . no
C19 C17 H17 106.00 . . no
C12 C17 H17 106.00 . . no
C17 C18 H18A 109.00 . . no
H18B C18 H18C 110.00 . . no
C17 C18 H18C 109.00 . . no
H18A C18 H18B 109.00 . . no
C17 C18 H18B 110.00 . . no
H18A C18 H18C 109.00 . . no
C17 C19 H19B 109.00 . . no
C17 C19 H19C 109.00 . . no
C17 C19 H19A 110.00 . . no
H19A C19 H19B 110.00 . . no
H19A C19 H19C 109.00 . . no
H19B C19 H19C 109.00 . . no
C21 C20 H20 107.00 . . no
C22 C20 H20 108.00 . . no
C16 C20 H20 108.00 . . no
C16 C20A H20A 109.00 . . no
C21A C20A H20A 108.00 . . no
C22A C20A H20A 109.00 . . no
H21B C21 H21C 109.00 . . no
C20 C21 H21B 109.00 . . no
C20 C21 H21A 109.00 . . no
H21A C21 H21C 109.00 . . no
C20 C21 H21C 110.00 . . no
H21A C21 H21B 109.00 . . no
C20A C21A H21F 110.00 . . no
C20A C21A H21E 109.00 . . no
H21D C21A H21F 110.00 . . no
H21D C21A H21E 109.00 . . no
C20A C21A H21D 109.00 . . no
H21E C21A H21F 110.00 . . no
H22A C22 H22C 110.00 . . no
H22A C22 H22B 109.00 . . no
C20 C22 H22B 109.00 . . no
H22B C22 H22C 110.00 . . no
C20 C22 H22A 109.00 . . no
C20 C22 H22C 109.00 . . no
C20A C22A H22E 109.00 . . no
C20A C22A H22F 110.00 . . no
C20A C22A H22D 109.00 . . no
H22D C22A H22F 110.00 . . no
H22E C22A H22F 110.00 . . no
H22D C22A H22E 110.00 . . no
C24 C23 H23A 109.00 . . no
N4 C23 H23A 109.00 . . no
N4 C23 H23B 109.00 . . no
C24 C23 H23B 109.00 . . no
H23A C23 H23B 108.00 . . no
C24 C25 H25 127.00 . . no
N10 C25 H25 127.00 . . no
C29 C28 H28 119.00 . . no
C27 C28 H28 119.00 . . no
C29A C28A H28A 119.00 . . no
C27A C28A H28A 120.00 . . no
C28 C29 H29 120.00 . . no
C30 C29 H29 121.00 . . no
C28A C29A H29A 120.00 . . no
C30A C29A H29A 120.00 . . no
C31 C30 H30 118.00 . . no
C29 C30 H30 118.00 . . no
C31A C30A H30A 119.00 . . no
C29A C30A H30A 118.00 . . no
C27 C32 H32 107.00 . . no
C33 C32 H32 107.00 . . no
C34 C32 H32 107.00 . . no
C34A C32A H32A 108.00 . . no
C27A C32A H32A 108.00 . . no
C33A C32A H32A 108.00 . . no
C32 C33 H33A 110.00 . . no
H33A C33 H33C 109.00 . . no
H33B C33 H33C 109.00 . . no
C32 C33 H33C 109.00 . . no
H33A C33 H33B 109.00 . . no
C32 C33 H33B 110.00 . . no
C32A C33A H33F 109.00 . . no
H33D C33A H33E 110.00 . . no
C32A C33A H33D 109.00 . . no
C32A C33A H33E 110.00 . . no
H33E C33A H33F 110.00 . . no
H33D C33A H33F 109.00 . . no
C32 C34 H34B 110.00 . . no
C32 C34 H34A 109.00 . . no
C32 C34 H34C 110.00 . . no
H34A C34 H34B 109.00 . . no
H34A C34 H34C 109.00 . . no
H34B C34 H34C 109.00 . . no
H34D C34A H34F 110.00 . . no
H34E C34A H34F 110.00 . . no
C32A C34A H34F 109.00 . . no
C32A C34A H34D 109.00 . . no
C32A C34A H34E 109.00 . . no
H34D C34A H34E 110.00 . . no
C37 C35 H35 108.00 . . no
C31 C35 H35 108.00 . . no
C36 C35 H35 108.00 . . no
C31A C35A H35A 107.00 . . no
C36A C35A H35A 107.00 . . no
C37A C35A H35A 107.00 . . no
C35 C36 H36A 110.00 . . no
H36A C36 H36B 109.00 . . no
H36A C36 H36C 109.00 . . no
H36B C36 H36C 109.00 . . no
C35 C36 H36C 110.00 . . no
C35 C36 H36B 110.00 . . no
H36D C36A H36E 109.00 . . no
C35A C36A H36F 109.00 . . no
H36E C36A H36F 109.00 . . no
C35A C36A H36D 109.00 . . no
C35A C36A H36E 110.00 . . no
H36D C36A H36F 109.00 . . no
H37B C37 H37C 110.00 . . no
C35 C37 H37B 110.00 . . no
C35 C37 H37A 109.00 . . no
H37A C37 H37B 109.00 . . no
H37A C37 H37C 109.00 . . no
C35 C37 H37C 110.00 . . no
C35A C37A H37F 110.00 . . no
H37D C37A H37F 109.00 . . no
H37E C37A H37F 109.00 . . no
H37D C37A H37E 109.00 . . no
C35A C37A H37D 110.00 . . no
C35A C37A H37E 110.00 . . no
C39 O1 C40 116.5(9) . . yes
O1 C39 C38 114.0(10) . . yes
O1 C40 C41 112.9(10) . . yes
C39 C38 H38A 109.00 . . no
C39 C38 H38B 109.00 . . no
C39 C38 H38C 109.00 . . no
H38A C38 H38B 109.00 . . no
H38A C38 H38C 110.00 . . no
H38B C38 H38C 109.00 . . no
O1 C39 H39A 109.00 . . no
O1 C39 H39B 109.00 . . no
C38 C39 H39A 109.00 . . no
C38 C39 H39B 109.00 . . no
H39A C39 H39B 108.00 . . no
O1 C40 H40A 109.00 . . no
O1 C40 H40B 109.00 . . no
C41 C40 H40A 109.00 . . no
C41 C40 H40B 109.00 . . no
H40A C40 H40B 108.00 . . no
C40 C41 H41A 109.00 . . no
C40 C41 H41B 109.00 . . no
C40 C41 H41C 109.00 . . no
H41A C41 H41B 109.00 . . no
H41A C41 H41C 109.00 . . no
H41B C41 H41C 109.00 . . no
C18A C17A C19A 108.3(17) . . no
C18A C17A H17A 110.00 . . no
C19A C17A H17A 110.00 . . no
C17A C18A H18D 110.00 . . no
C17A C18A H18E 110.00 . . no
C17A C18A H18F 109.00 . . no
H18D C18A H18E 110.00 . . no
H18D C18A H18F 109.00 . . no
H18E C18A H18F 109.00 . . no
C17A C19A H19D 110.00 . . no
C17A C19A H19E 109.00 . . no
C17A C19A H19F 109.00 . . no
H19D C19A H19E 110.00 . . no
H19D C19A H19F 109.00 . . no
H19E C19A H19F 109.00 . . no
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 C1 2.025(7) . yes
Pd1 C5 2.033(6) . yes
Pd1 C1 2.025(7) 2_666 yes
Pd1 C5 2.033(6) 2_666 yes
P1 F5 1.593(6) . yes
P1 F6 1.592(8) . yes
P1 F2 1.591(7) . yes
P1 F3 1.604(7) . yes
P1 F1 1.594(8) . yes
P1 F4 1.601(7) . yes
P1A F1A 1.59(3) . yes
P1A F2A 1.59(3) . yes
P1A F3A 1.60(3) . yes
P1A F4A 1.61(2) . yes
P1A F5A 1.59(3) . yes
P1A F6A 1.60(3) . yes
N1 C2 1.367(12) . yes
N1 C8 1.462(12) . yes
N1 C1 1.352(9) . yes
N2 C1 1.351(9) . yes
N2 C3 1.395(12) . yes
N2 C4 1.447(11) . yes
N3 C6 1.377(10) . yes
N3 C5 1.360(8) . yes
N3 C4 1.467(11) . yes
N4 C7 1.377(10) . yes
N4 C5 1.344(9) . yes
N4 C23 1.459(10) . yes
N5 C9 1.368(11) . yes
N5 N6 1.305(12) . yes
N6 N7 1.351(11) . yes
N7 C11 1.439(12) . yes
N7 C10 1.353(11) . yes
N8 N9 1.316(8) . yes
N8 C24 1.368(9) . yes
N9 N10 1.358(9) . yes
N10 C26A 1.522(15) . yes
N10 C25 1.346(10) . yes
N10 C26 1.35(2) . yes
C2 C3 1.341(14) . no
C6 C7 1.342(11) . no
C8 C9 1.464(12) . no
C9 C10 1.361(12) . no
C11 C16 1.401(14) . no
C11 C12 1.394(13) . no
C12 C13 1.400(16) . no
C12 C17 1.42(2) . no
C13 C14 1.379(17) . no
C14 C15 1.375(15) . no
C15 C16 1.398(14) . no
C16 C20 1.50(4) . no
C16 C20A 1.54(9) . no
C17 C18 1.51(2) . no
C17 C19 1.51(2) . no
C20 C21 1.55(4) . no
C20 C22 1.49(3) . no
C20A C21A 1.56(7) . no
C20A C22A 1.49(6) . no
C23 C24 1.481(10) . no
C24 C25 1.362(10) . no
C26 C27 1.41(3) . no
C26 C31 1.39(3) . no
C26A C27A 1.41(3) . no
C26A C31A 1.40(2) . no
C27 C32 1.49(3) . no
C27 C28 1.40(3) . no
C27A C28A 1.40(3) . no
C27A C32A 1.49(3) . no
C28 C29 1.38(3) . no
C28A C29A 1.39(4) . no
C29 C30 1.35(3) . no
C29A C30A 1.36(4) . no
C30 C31 1.41(3) . no
C30A C31A 1.41(2) . no
C31 C35 1.50(3) . no
C31A C35A 1.49(2) . no
C32 C34 1.55(3) . no
C32 C33 1.53(3) . no
C32A C34A 1.55(4) . no
C32A C33A 1.53(3) . no
C35 C36 1.52(4) . no
C35 C37 1.53(4) . no
C35A C37A 1.54(3) . no
C35A C36A 1.52(3) . no
C2 H2 0.9500 . no
C3 H3 0.9500 . no
C4 H4A 0.9900 . no
C4 H4AB 0.9900 . no
C6 H6 0.9500 . no
C7 H7 0.9500 . no
C8 H8AB 0.9900 . no
C8 H8A 0.9900 . no
C10 H10 0.9500 . no
C13 H13 0.9500 . no
C14 H14 0.9500 . no
C15 H15 0.9500 . no
C17 H17 1.0000 . no
C18 H18A 0.9800 . no
C18 H18C 0.9800 . no
C18 H18B 0.9800 . no
C19 H19B 0.9800 . no
C19 H19C 0.9800 . no
C19 H19A 0.9800 . no
C20 H20 1.0000 . no
C20A H20A 0.9900 . no
C21 H21C 0.9800 . no
C21 H21A 0.9800 . no
C21 H21B 0.9800 . no
C21A H21F 0.9800 . no
C21A H21E 0.9800 . no
C21A H21D 0.9800 . no
C22 H22A 0.9800 . no
C22 H22C 0.9800 . no
C22 H22B 0.9800 . no
C22A H22F 0.9800 . no
C22A H22E 0.9800 . no
C22A H22D 0.9800 . no
C23 H23A 0.9900 . no
C23 H23B 0.9900 . no
C25 H25 0.9500 . no
C28 H28 0.9500 . no
C28A H28A 0.9500 . no
C29 H29 0.9500 . no
C29A H29A 0.9500 . no
C30 H30 0.9500 . no
C30A H30A 0.9500 . no
C32 H32 1.0000 . no
C32A H32A 1.0000 . no
C33 H33C 0.9800 . no
C33 H33A 0.9800 . no
C33 H33B 0.9800 . no
C33A H33F 0.9800 . no
C33A H33D 0.9800 . no
C33A H33E 0.9700 . no
C34 H34A 0.9800 . no
C34 H34B 0.9800 . no
C34 H34C 0.9800 . no
C34A H34F 0.9800 . no
C34A H34E 0.9800 . no
C34A H34D 0.9800 . no
C35 H35 1.0000 . no
C35A H35A 1.0000 . no
C36 H36A 0.9900 . no
C36 H36C 0.9800 . no
C36 H36B 0.9800 . no
C36A H36D 0.9800 . no
C36A H36F 0.9800 . no
C36A H36E 0.9800 . no
C37 H37C 0.9800 . no
C37 H37B 0.9800 . no
C37 H37A 0.9900 . no
C37A H37E 0.9800 . no
C37A H37F 0.9800 . no
C37A H37D 0.9800 . no
O1 C39 1.382(12) . yes
O1 C40 1.383(14) . yes
C38 C39 1.456(17) . no
C40 C41 1.466(16) . no
C38 H38A 0.9800 . no
C38 H38B 0.9800 . no
C38 H38C 0.9800 . no
C39 H39A 0.9900 . no
C39 H39B 0.9900 . no
C40 H40A 0.9900 . no
C40 H40B 0.9900 . no
C41 H41A 0.9800 . no
C41 H41B 0.9800 . no
C41 H41C 0.9800 . no
C17A C18A 1.51(3) . no
C17A C19A 1.51(3) . no
C17A H17A 1.0000 . no
C18A H18D 0.9800 . no
C18A H18E 0.9800 . no
C18A H18F 0.9900 . no
C19A H19D 0.9800 . no
C19A H19E 0.9800 . no
C19A H19F 0.9800 . no
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
_geom_hbond_publ_flag
C4 H4AB F5 0.9900 2.3500 3.306(9) 162.00 2_656 yes
C4 H4AB F5A 0.9900 2.3200 3.28(2) 162.00 2_656 yes
C6 H6 F1A 0.9500 2.4900 3.35(2) 150.00 2_656 yes
C8 H8A N8 0.9900 2.4000 3.314(10) 153.00 1_655 yes
C10 H10 F6 0.9500 2.4600 3.187(11) 133.00 2_766 yes
C10 H10 F6A 0.9500 2.4700 3.17(2) 130.00 2_766 yes
C17 H17 N7 1.0000 2.5500 2.931(17) 103.00 . yes
C18 H18A F1 0.9800 2.5000 2.994(18) 111.00 2_766 yes
C20 H20 N7 1.0000 2.3500 2.84(3) 109.00 . yes
C23 H23A F2A 0.9900 2.4900 3.17(2) 125.00 2_666 yes
C23 H23B F4 0.9900 2.5400 3.251(11) 128.00 2_666 yes
C23 H23B F4A 0.9900 2.5100 3.02(2) 112.00 2_666 yes
C25 H25 N6 0.9500 2.4100 3.345(11) 168.00 . yes
C32A H32A N10 1.0000 2.3900 2.92(2) 112.00 . yes
C35A H35A N9 1.0000 2.5000 3.161(17) 123.00 . yes
C35A H35A N10 1.0000 2.4200 2.955(17) 113.00 . yes
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_publ_flag
C5 Pd1 C1 N1 129.8(6) . no
C5 Pd1 C1 N2 -38.1(5) . no
C5 Pd1 C1 N1 -50.2(6) 2_666 no
C5 Pd1 C1 N2 141.9(5) 2_666 no
C1 Pd1 C5 N3 43.9(5) . no
C1 Pd1 C5 N4 -133.6(7) . no
C1 Pd1 C5 N3 -136.1(5) 2_666 no
C1 Pd1 C5 N4 46.4(7) 2_666 no
C2 N1 C1 Pd1 -168.2(6) . no
C2 N1 C1 N2 1.2(8) . no
C8 N1 C1 Pd1 8.3(10) . no
C8 N1 C1 N2 177.7(6) . no
C1 N1 C2 C3 -1.4(10) . no
C8 N1 C2 C3 -178.0(8) . no
C1 N1 C8 C9 -81.3(9) . no
C2 N1 C8 C9 94.8(9) . no
C3 N2 C1 Pd1 170.0(5) . no
C3 N2 C1 N1 -0.6(8) . no
C4 N2 C1 Pd1 -4.6(9) . no
C4 N2 C1 N1 -175.1(6) . no
C1 N2 C3 C2 -0.2(10) . no
C4 N2 C3 C2 173.6(8) . no
C1 N2 C4 N3 57.3(8) . no
C3 N2 C4 N3 -116.0(8) . no
C5 N3 C4 N2 -50.3(8) . no
C6 N3 C4 N2 118.6(8) . no
C4 N3 C5 Pd1 -7.8(9) . no
C4 N3 C5 N4 170.3(6) . no
C6 N3 C5 Pd1 -178.3(5) . no
C6 N3 C5 N4 -0.2(8) . no
C4 N3 C6 C7 -170.3(7) . no
C5 N3 C6 C7 -0.6(9) . no
C7 N4 C5 Pd1 178.7(5) . no
C7 N4 C5 N3 1.0(7) . no
C23 N4 C5 Pd1 -2.4(11) . no
C23 N4 C5 N3 179.8(6) . no
C5 N4 C7 C6 -1.4(9) . no
C23 N4 C7 C6 179.7(7) . no
C5 N4 C23 C24 130.6(7) . no
C7 N4 C23 C24 -50.6(10) . no
C9 N5 N6 N7 -0.3(11) . no
N6 N5 C9 C8 174.6(9) . no
N6 N5 C9 C10 0.0(11) . no
N5 N6 N7 C10 0.4(10) . no
N5 N6 N7 C11 -175.4(8) . no
N6 N7 C10 C9 -0.4(10) . no
C11 N7 C10 C9 174.9(9) . no
N6 N7 C11 C12 85.3(11) . no
N6 N7 C11 C16 -95.8(10) . no
C10 N7 C11 C12 -89.6(12) . no
C10 N7 C11 C16 89.3(12) . no
C24 N8 N9 N10 1.6(8) . no
N9 N8 C24 C23 174.7(7) . no
N9 N8 C24 C25 -1.9(8) . no
N8 N9 N10 C25 -0.6(8) . no
N8 N9 N10 C26A 178.7(9) . no
N9 N10 C25 C24 -0.5(8) . no
C26A N10 C25 C24 -179.6(11) . no
N9 N10 C26A C27A 108.8(16) . no
N9 N10 C26A C31A -72(2) . no
C25 N10 C26A C27A -72(2) . no
C25 N10 C26A C31A 106.7(18) . no
N1 C2 C3 N2 1.0(11) . no
N3 C6 C7 N4 1.2(9) . no
N1 C8 C9 N5 39.7(12) . no
N1 C8 C9 C10 -147.0(9) . no
N5 C9 C10 N7 0.3(10) . no
C8 C9 C10 N7 -174.0(9) . no
N7 C11 C12 C13 -179.1(8) . no
N7 C11 C12 C17 2.1(16) . no
C16 C11 C12 C13 2.2(15) . no
C16 C11 C12 C17 -176.7(12) . no
N7 C11 C16 C15 179.4(8) . no
N7 C11 C16 C20 2.3(17) . no
C12 C11 C16 C15 -1.8(14) . no
C12 C11 C16 C20 -178.9(14) . no
C11 C12 C13 C14 -2.1(16) . no
C17 C12 C13 C14 176.9(12) . no
C11 C12 C17 C18 84.7(16) . no
C11 C12 C17 C19 -149.5(12) . no
C13 C12 C17 C18 -94.2(14) . no
C13 C12 C17 C19 31.6(18) . no
C12 C13 C14 C15 1.9(18) . no
C13 C14 C15 C16 -1.6(18) . no
C14 C15 C16 C11 1.5(16) . no
C14 C15 C16 C20 178.4(15) . no
C11 C16 C20 C21 97.0(19) . no
C11 C16 C20 C22 -138.7(16) . no
C15 C16 C20 C21 -80(2) . no
C15 C16 C20 C22 45(2) . no
N4 C23 C24 N8 87.7(9) . no
N4 C23 C24 C25 -96.6(9) . no
N8 C24 C25 N10 1.5(8) . no
C23 C24 C25 N10 -174.6(7) . no
N10 C26A C27A C28A 176.0(17) . no
N10 C26A C27A C32A -4(3) . no
C31A C26A C27A C28A -3(3) . no
C31A C26A C27A C32A 177(2) . no
N10 C26A C31A C30A -175.8(17) . no
N10 C26A C31A C35A 8(3) . no
C27A C26A C31A C30A 3(3) . no
C27A C26A C31A C35A -173(2) . no
C26A C27A C28A C29A 2(3) . no
C32A C27A C28A C29A -178(2) . no
C26A C27A C32A C33A 111(2) . no
C26A C27A C32A C34A -126(2) . no
C28A C27A C32A C33A -69(3) . no
C28A C27A C32A C34A 53(3) . no
C27A C28A C29A C30A -1(4) . no
C28A C29A C30A C31A 1(4) . no
C29A C30A C31A C26A -2(3) . no
C29A C30A C31A C35A 174(2) . no
C26A C31A C35A C36A -127(2) . no
C26A C31A C35A C37A 107(2) . no
C30A C31A C35A C36A 57(3) . no
C30A C31A C35A C37A -70(3) . no
C40 O1 C39 C38 -176.1(10) . no
C39 O1 C40 C41 -177.6(10) . no
