#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:38:37 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180347 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/16/7201684.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_7201684
loop_
_publ_author_name
'Kalf, Irmgard'
'Wang, Ruimin'
'Englert, Ulli'
_publ_section_title
;
 A robust conglomerate structure type in salts of cationic
 organopalladium complexes and non-coordinating anions
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              39
_journal_paper_doi               10.1039/b712641g
_journal_volume                  10
_journal_year                    2008
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C15 H28 N3 O Pd, F6 P'
_chemical_formula_sum            'C15 H28 F6 N3 O P Pd'
_chemical_formula_weight         517.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.038(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.5980(5)
_cell_length_b                   20.5971(14)
_cell_length_c                   13.8222(9)
_cell_measurement_reflns_used    4028
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      23.48
_cell_measurement_theta_min      2.50
_cell_volume                     2089.1(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full .997
_diffrn_measured_fraction_theta_max .997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0688
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20848
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    1.026
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.288
_refine_diff_density_min         -.698
_refine_diff_density_rms         .102
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     499
_refine_ls_number_reflns         9493
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0437
_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)+(0.0440P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0956
_reflns_number_gt                8807
_reflns_number_total             9493
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b712641g.txt
_cod_data_source_block           R2e
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7201684
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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 0.41474(5) 0.257275(16) 0.02378(2) 0.01779(8) Uani 1 1 d . . .
O1 O 1.1039(5) 0.23503(18) 0.2856(3) 0.0343(9) Uani 1 1 d . . .
N1 N 0.1435(5) 0.2426(2) -0.0717(3) 0.0225(10) Uani 1 1 d . . .
N2 N 0.4457(6) 0.1577(2) 0.0015(3) 0.0260(9) Uani 1 1 d . . .
N3 N 0.3858(6) 0.3555(2) 0.0408(3) 0.0245(9) Uani 1 1 d . . .
H3A H 0.2880 0.3709 -0.0079 0.029 Uiso 1 1 calc R . .
H3B H 0.3666 0.3643 0.1025 0.029 Uiso 1 1 calc R . .
C1 C 0.1166(7) 0.1723(3) -0.0734(4) 0.0306(12) Uani 1 1 d . . .
H1A H 0.0144 0.1604 -0.1312 0.037 Uiso 1 1 calc R . .
H1B H 0.0849 0.1585 -0.0114 0.037 Uiso 1 1 calc R . .
C2 C 0.2871(8) 0.1382(3) -0.0813(4) 0.0341(13) Uani 1 1 d . . .
H2A H 0.2693 0.0907 -0.0789 0.041 Uiso 1 1 calc R . .
H2B H 0.3118 0.1489 -0.1464 0.041 Uiso 1 1 calc R . .
C3 C 0.4455(8) 0.1198(3) 0.0931(4) 0.0385(14) Uani 1 1 d . . .
H3C H 0.3315 0.1277 0.1118 0.058 Uiso 1 1 calc R . .
H3D H 0.5488 0.1333 0.1480 0.058 Uiso 1 1 calc R . .
H3E H 0.4561 0.0734 0.0797 0.058 Uiso 1 1 calc R . .
C4 C 0.6135(7) 0.1420(3) -0.0308(4) 0.0326(13) Uani 1 1 d . . .
H4A H 0.6089 0.0966 -0.0527 0.049 Uiso 1 1 calc R . .
H4B H 0.7210 0.1486 0.0254 0.049 Uiso 1 1 calc R . .
H4C H 0.6210 0.1705 -0.0865 0.049 Uiso 1 1 calc R . .
C5 C 0.1430(7) 0.2656(3) -0.1743(3) 0.0288(11) Uani 1 1 d . . .
H5A H 0.2469 0.2467 -0.1940 0.043 Uiso 1 1 calc R . .
H5B H 0.1525 0.3131 -0.1742 0.043 Uiso 1 1 calc R . .
H5C H 0.0294 0.2523 -0.2220 0.043 Uiso 1 1 calc R . .
C6 C -0.0080(7) 0.2745(3) -0.0417(4) 0.0311(13) Uani 1 1 d . . .
H6A H -0.1239 0.2623 -0.0884 0.047 Uiso 1 1 calc R . .
H6B H 0.0072 0.3217 -0.0430 0.047 Uiso 1 1 calc R . .
H6C H -0.0079 0.2608 0.0262 0.047 Uiso 1 1 calc R . .
C7 C 0.5549(7) 0.3865(2) 0.0317(4) 0.0270(11) Uani 1 1 d . . .
H7 H 0.5613 0.4316 0.0590 0.032 Uiso 1 1 calc R . .
C8 C 0.7052(7) 0.3465(2) 0.0966(3) 0.0226(10) Uani 1 1 d . . .
C9 C 0.6680(7) 0.2802(2) 0.1051(3) 0.0208(11) Uani 1 1 d . . .
C10 C 0.8014(6) 0.2412(2) 0.1672(3) 0.0213(10) Uani 1 1 d . . .
H10 H 0.7796 0.1961 0.1733 0.026 Uiso 1 1 calc R . .
C11 C 0.9670(7) 0.2686(3) 0.2205(3) 0.0247(11) Uani 1 1 d . . .
C12 C 1.0894(9) 0.1672(3) 0.2881(5) 0.0471(16) Uani 1 1 d . . .
H12A H 0.9860 0.1553 0.3146 0.071 Uiso 1 1 calc R . .
H12B H 1.2018 0.1490 0.3313 0.071 Uiso 1 1 calc R . .
H12C H 1.0704 0.1498 0.2202 0.071 Uiso 1 1 calc R . .
C13 C 1.0030(7) 0.3347(3) 0.2108(4) 0.0271(11) Uani 1 1 d . . .
H13 H 1.1163 0.3529 0.2460 0.032 Uiso 1 1 calc R . .
C14 C 0.8713(7) 0.3726(3) 0.1493(4) 0.0284(11) Uani 1 1 d . . .
H14 H 0.8942 0.4175 0.1428 0.034 Uiso 1 1 calc R . .
C15 C 0.5585(8) 0.3891(3) -0.0775(4) 0.0354(13) Uani 1 1 d . . .
H15A H 0.5639 0.3448 -0.1026 0.053 Uiso 1 1 calc R . .
H15B H 0.6658 0.4134 -0.0836 0.053 Uiso 1 1 calc R . .
H15C H 0.4479 0.4106 -0.1168 0.053 Uiso 1 1 calc R . .
Pd2 Pd 1.12871(5) 0.469207(16) 0.47933(2) 0.01915(9) Uani 1 1 d . . .
O2 O 0.4622(5) 0.36947(18) 0.2699(3) 0.0309(9) Uani 1 1 d . . .
N4 N 1.1254(6) 0.3845(2) 0.5623(3) 0.0248(9) Uani 1 1 d . . .
N5 N 1.4000(5) 0.48285(18) 0.5790(3) 0.0192(9) Uani 1 1 d . . .
N6 N 1.1265(6) 0.5528(2) 0.3979(3) 0.0316(10) Uani 1 1 d . . .
H6D H 1.2127 0.5814 0.4331 0.038 Uiso 1 1 calc R . .
H6E H 1.1536 0.5434 0.3383 0.038 Uiso 1 1 calc R . .
C16 C 1.2830(7) 0.3891(3) 0.6517(4) 0.0296(12) Uani 1 1 d . . .
H16A H 1.3134 0.3452 0.6805 0.036 Uiso 1 1 calc R . .
H16B H 1.2495 0.4165 0.7030 0.036 Uiso 1 1 calc R . .
C17 C 1.4470(7) 0.4175(2) 0.6260(4) 0.0274(11) Uani 1 1 d . . .
H17A H 1.5481 0.4217 0.6874 0.033 Uiso 1 1 calc R . .
H17B H 1.4874 0.3885 0.5789 0.033 Uiso 1 1 calc R . .
C18 C 1.5446(7) 0.5023(3) 0.5297(4) 0.0310(12) Uani 1 1 d . . .
H18A H 1.6636 0.5012 0.5789 0.046 Uiso 1 1 calc R . .
H18B H 1.5202 0.5464 0.5028 0.046 Uiso 1 1 calc R . .
H18C H 1.5451 0.4721 0.4750 0.046 Uiso 1 1 calc R . .
C19 C 1.3917(8) 0.5322(3) 0.6551(4) 0.0351(13) Uani 1 1 d . . .
H19A H 1.5083 0.5334 0.7063 0.053 Uiso 1 1 calc R . .
H19B H 1.2940 0.5211 0.6866 0.053 Uiso 1 1 calc R . .
H19C H 1.3673 0.5749 0.6231 0.053 Uiso 1 1 calc R . .
C20 C 0.9599(7) 0.3762(3) 0.6006(4) 0.0329(13) Uani 1 1 d . . .
H20A H 0.9703 0.3359 0.6393 0.049 Uiso 1 1 calc R . .
H20B H 0.8512 0.3743 0.5440 0.049 Uiso 1 1 calc R . .
H20C H 0.9496 0.4131 0.6436 0.049 Uiso 1 1 calc R . .
C21 C 1.1444(8) 0.3257(3) 0.5023(4) 0.0371(14) Uani 1 1 d . . .
H21A H 1.2527 0.3302 0.4769 0.056 Uiso 1 1 calc R . .
H21B H 1.0360 0.3214 0.4459 0.056 Uiso 1 1 calc R . .
H21C H 1.1568 0.2871 0.5449 0.056 Uiso 1 1 calc R . .
C22 C 0.9402(7) 0.5828(3) 0.3780(4) 0.0280(12) Uani 1 1 d . . .
H22 H 0.9213 0.6144 0.3212 0.034 Uiso 1 1 calc R . .
C23 C 0.8117(8) 0.5263(3) 0.3496(4) 0.0272(12) Uani 1 1 d . . .
C24 C 0.8743(7) 0.4660(3) 0.3889(3) 0.0247(10) Uani 1 1 d . . .
C25 C 0.7590(7) 0.4113(3) 0.3615(4) 0.0262(11) Uani 1 1 d . . .
H25 H 0.8000 0.3693 0.3855 0.031 Uiso 1 1 calc R . .
C26 C 0.5828(7) 0.4201(3) 0.2984(4) 0.0280(12) Uani 1 1 d . . .
C27 C 0.5127(8) 0.3080(3) 0.3177(4) 0.0334(12) Uani 1 1 d . . .
H27A H 0.6270 0.2932 0.3047 0.050 Uiso 1 1 calc R . .
H27B H 0.4166 0.2761 0.2911 0.050 Uiso 1 1 calc R . .
H27C H 0.5292 0.3126 0.3901 0.050 Uiso 1 1 calc R . .
C28 C 0.5225(7) 0.4806(3) 0.2621(4) 0.0332(14) Uani 1 1 d . . .
H28 H 0.4031 0.4859 0.2197 0.040 Uiso 1 1 calc R . .
C29 C 0.6369(8) 0.5334(3) 0.2877(4) 0.0330(13) Uani 1 1 d . . .
H29 H 0.5954 0.5752 0.2626 0.040 Uiso 1 1 calc R . .
C30 C 0.9236(8) 0.6169(3) 0.4725(4) 0.0342(13) Uani 1 1 d . . .
H30A H 0.7999 0.6340 0.4623 0.051 Uiso 1 1 calc R . .
H30B H 1.0114 0.6527 0.4881 0.051 Uiso 1 1 calc R . .
H30C H 0.9489 0.5859 0.5283 0.051 Uiso 1 1 calc R . .
P1 P 0.61613(19) 0.21156(7) 0.64713(10) 0.0269(3) Uani 1 1 d . . .
F1 F 0.5594(5) 0.15459(18) 0.5677(3) 0.0516(10) Uani 1 1 d . . .
F2 F 0.5390(5) 0.2641(2) 0.5623(3) 0.0572(10) Uani 1 1 d . . .
F3 F 0.4226(5) 0.20690(18) 0.6731(3) 0.0465(9) Uani 1 1 d . . .
F4 F 0.6754(5) 0.2680(2) 0.7275(3) 0.0641(12) Uani 1 1 d . . .
F5 F 0.8102(5) 0.21394(18) 0.6222(3) 0.0471(9) Uani 1 1 d . . .
F6 F 0.6986(6) 0.1594(2) 0.7316(3) 0.0626(11) Uani 1 1 d . . .
P2 P 0.0338(2) 0.49805(7) 0.88916(12) 0.0341(3) Uani 1 1 d . . .
F7 F 0.0168(6) 0.57110(18) 0.9199(3) 0.0644(12) Uani 1 1 d . . .
F8 F -0.0471(10) 0.4741(4) 0.9738(4) 0.139(3) Uani 1 1 d . . .
F9 F 0.1211(12) 0.5202(3) 0.8087(6) 0.155(3) Uani 1 1 d . . .
F10 F 0.2263(7) 0.4943(2) 0.9693(5) 0.110(2) Uani 1 1 d . . .
F11 F -0.1570(7) 0.5009(2) 0.8155(4) 0.0802(15) Uani 1 1 d . . .
F12 F 0.0547(8) 0.4258(2) 0.8576(5) 0.111(2) Uani 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 .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -.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
C9 Pd1 N3 79.66(18) . . ?
C9 Pd1 N2 100.61(18) . . ?
N3 Pd1 N2 177.99(18) . . ?
C9 Pd1 N1 173.79(18) . . ?
N3 Pd1 N1 95.42(16) . . ?
N2 Pd1 N1 84.18(16) . . ?
C11 O1 C12 117.8(4) . . ?
C1 N1 C6 109.3(4) . . ?
C1 N1 C5 109.5(4) . . ?
C6 N1 C5 108.3(4) . . ?
C1 N1 Pd1 104.8(3) . . ?
C6 N1 Pd1 117.1(3) . . ?
C5 N1 Pd1 107.6(3) . . ?
C2 N2 C3 109.5(4) . . ?
C2 N2 C4 107.2(4) . . ?
C3 N2 C4 109.3(4) . . ?
C2 N2 Pd1 106.2(3) . . ?
C3 N2 Pd1 111.3(3) . . ?
C4 N2 Pd1 113.2(3) . . ?
C7 N3 Pd1 107.2(3) . . ?
C7 N3 H3A 110.3 . . ?
Pd1 N3 H3A 110.3 . . ?
C7 N3 H3B 110.3 . . ?
Pd1 N3 H3B 110.3 . . ?
H3A N3 H3B 108.5 . . ?
N1 C1 C2 110.2(5) . . ?
N1 C1 H1A 109.6 . . ?
C2 C1 H1A 109.6 . . ?
N1 C1 H1B 109.6 . . ?
C2 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N2 C2 C1 111.1(4) . . ?
N2 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
N2 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
N2 C3 H3C 109.5 . . ?
N2 C3 H3D 109.5 . . ?
H3C C3 H3D 109.5 . . ?
N2 C3 H3E 109.5 . . ?
H3C C3 H3E 109.5 . . ?
H3D C3 H3E 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 H5A 109.5 . . ?
N1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C7 C8 104.9(4) . . ?
N3 C7 C15 110.0(4) . . ?
C8 C7 C15 114.0(4) . . ?
N3 C7 H7 109.3 . . ?
C8 C7 H7 109.3 . . ?
C15 C7 H7 109.3 . . ?
C14 C8 C9 120.5(5) . . ?
C14 C8 C7 123.1(5) . . ?
C9 C8 C7 116.4(4) . . ?
C10 C9 C8 118.7(5) . . ?
C10 C9 Pd1 129.9(4) . . ?
C8 C9 Pd1 111.4(4) . . ?
C9 C10 C11 119.9(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
O1 C11 C10 124.5(5) . . ?
O1 C11 C13 114.7(4) . . ?
C10 C11 C13 120.8(5) . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C11 118.8(5) . . ?
C14 C13 H13 120.6 . . ?
C11 C13 H13 120.6 . . ?
C13 C14 C8 121.3(5) . . ?
C13 C14 H14 119.4 . . ?
C8 C14 H14 119.4 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C24 Pd2 N6 79.5(2) . . ?
C24 Pd2 N4 99.6(2) . . ?
N6 Pd2 N4 178.81(18) . . ?
C24 Pd2 N5 174.4(2) . . ?
N6 Pd2 N5 96.34(16) . . ?
N4 Pd2 N5 84.55(15) . . ?
C26 O2 C27 117.3(4) . . ?
C16 N4 C21 109.9(4) . . ?
C16 N4 C20 106.5(4) . . ?
C21 N4 C20 108.4(4) . . ?
C16 N4 Pd2 106.3(3) . . ?
C21 N4 Pd2 110.8(3) . . ?
C20 N4 Pd2 114.8(3) . . ?
C19 N5 C18 108.3(4) . . ?
C19 N5 C17 111.1(4) . . ?
C18 N5 C17 108.6(4) . . ?
C19 N5 Pd2 109.3(3) . . ?
C18 N5 Pd2 115.7(3) . . ?
C17 N5 Pd2 103.8(3) . . ?
C22 N6 Pd2 108.5(3) . . ?
C22 N6 H6D 110.0 . . ?
Pd2 N6 H6D 110.0 . . ?
C22 N6 H6E 110.0 . . ?
Pd2 N6 H6E 110.0 . . ?
H6D N6 H6E 108.4 . . ?
N4 C16 C17 111.6(4) . . ?
N4 C16 H16A 109.3 . . ?
C17 C16 H16A 109.3 . . ?
N4 C16 H16B 109.3 . . ?
C17 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
N5 C17 C16 109.5(4) . . ?
N5 C17 H17A 109.8 . . ?
C16 C17 H17A 109.8 . . ?
N5 C17 H17B 109.8 . . ?
C16 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
N5 C18 H18A 109.5 . . ?
N5 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N5 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N5 C19 H19A 109.5 . . ?
N5 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N5 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N4 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N4 C21 H21A 109.5 . . ?
N4 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N4 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 C23 104.3(4) . . ?
N6 C22 C30 108.5(4) . . ?
C23 C22 C30 112.9(4) . . ?
N6 C22 H22 110.3 . . ?
C23 C22 H22 110.3 . . ?
C30 C22 H22 110.3 . . ?
C29 C23 C24 120.7(5) . . ?
C29 C23 C22 122.1(5) . . ?
C24 C23 C22 117.2(5) . . ?
C23 C24 C25 118.7(5) . . ?
C23 C24 Pd2 112.9(4) . . ?
C25 C24 Pd2 128.3(4) . . ?
C26 C25 C24 119.1(5) . . ?
C26 C25 H25 120.5 . . ?
C24 C25 H25 120.5 . . ?
C28 C26 O2 116.6(5) . . ?
C28 C26 C25 121.1(5) . . ?
O2 C26 C25 122.3(5) . . ?
O2 C27 H27A 109.5 . . ?
O2 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
O2 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 C29 119.5(5) . . ?
C26 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C28 C29 C23 120.8(5) . . ?
C28 C29 H29 119.6 . . ?
C23 C29 H29 119.6 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
F1 P1 F4 179.2(2) . . ?
F1 P1 F2 90.6(2) . . ?
F4 P1 F2 90.0(2) . . ?
F1 P1 F6 89.6(2) . . ?
F4 P1 F6 89.7(2) . . ?
F2 P1 F6 178.5(2) . . ?
F1 P1 F5 88.5(2) . . ?
F4 P1 F5 91.0(2) . . ?
F2 P1 F5 90.2(2) . . ?
F6 P1 F5 88.2(2) . . ?
F1 P1 F3 90.6(2) . . ?
F4 P1 F3 89.9(2) . . ?
F2 P1 F3 91.2(2) . . ?
F6 P1 F3 90.3(2) . . ?
F5 P1 F3 178.3(2) . . ?
F9 P2 F8 177.4(5) . . ?
F9 P2 F11 91.1(4) . . ?
F8 P2 F11 91.3(3) . . ?
F9 P2 F12 89.2(4) . . ?
F8 P2 F12 89.8(4) . . ?
F11 P2 F12 89.9(3) . . ?
F9 P2 F7 89.6(3) . . ?
F8 P2 F7 91.4(4) . . ?
F11 P2 F7 90.8(2) . . ?
F12 P2 F7 178.7(3) . . ?
F9 P2 F10 91.6(5) . . ?
F8 P2 F10 86.1(4) . . ?
F11 P2 F10 177.3(4) . . ?
F12 P2 F10 90.3(3) . . ?
F7 P2 F10 89.1(2) . . ?
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 C9 2.017(5) . ?
Pd1 N3 2.055(4) . ?
Pd1 N2 2.096(4) . ?
Pd1 N1 2.161(4) . ?
O1 C11 1.372(6) . ?
O1 C12 1.403(7) . ?
N1 C1 1.460(7) . ?
N1 C6 1.475(6) . ?
N1 C5 1.496(6) . ?
N2 C2 1.486(6) . ?
N2 C3 1.488(7) . ?
N2 C4 1.492(6) . ?
N3 C7 1.469(6) . ?
N3 H3A 0.9200 . ?
N3 H3B 0.9200 . ?
C1 C2 1.503(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3C 0.9800 . ?
C3 H3D 0.9800 . ?
C3 H3E 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.502(7) . ?
C7 C15 1.518(7) . ?
C7 H7 1.0000 . ?
C8 C14 1.391(7) . ?
C8 C9 1.405(7) . ?
C9 C10 1.400(7) . ?
C10 C11 1.401(7) . ?
C10 H10 0.9500 . ?
C11 C13 1.402(7) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.376(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
Pd2 C24 2.012(5) . ?
Pd2 N6 2.056(4) . ?
Pd2 N4 2.092(4) . ?
Pd2 N5 2.180(4) . ?
O2 C26 1.378(6) . ?
O2 C27 1.434(7) . ?
N4 C16 1.484(6) . ?
N4 C21 1.495(7) . ?
N4 C20 1.495(7) . ?
N5 C19 1.475(6) . ?
N5 C18 1.491(6) . ?
N5 C17 1.496(6) . ?
N6 C22 1.503(7) . ?
N6 H6D 0.9200 . ?
N6 H6E 0.9200 . ?
C16 C17 1.501(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.504(8) . ?
C22 C30 1.517(7) . ?
C22 H22 1.0000 . ?
C23 C29 1.389(8) . ?
C23 C24 1.390(8) . ?
C24 C25 1.417(8) . ?
C25 C26 1.407(7) . ?
C25 H25 0.9500 . ?
C26 C28 1.375(8) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.381(8) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
P1 F1 1.588(3) . ?
P1 F4 1.591(4) . ?
P1 F2 1.591(4) . ?
P1 F6 1.592(4) . ?
P1 F5 1.600(3) . ?
P1 F3 1.605(4) . ?
P2 F9 1.506(5) . ?
P2 F8 1.537(5) . ?
P2 F11 1.541(4) . ?
P2 F12 1.570(4) . ?
P2 F7 1.578(4) . ?
P2 F10 1.591(5) . ?
