#------------------------------------------------------------------------------
#$Date: 2017-09-29 07:41:46 +0300 (Fri, 29 Sep 2017) $
#$Revision: 201497 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/66/7056651.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_7056651
loop_
_publ_author_name
'Fei, Fan'
'Lu, Taotao'
'Chen, Xue-tai'
'Xue, Ziling Ben'
_publ_section_title
;
 Synthesis and structural characterization of metal complexes with
 macrocyclic tetracarbene ligands
;
_journal_name_full               'New J. Chem.'
_journal_paper_doi               10.1039/C7NJ02485A
_journal_year                    2017
_chemical_formula_sum            'C44 H48 F12 N8 P2 Pd'
_chemical_formula_weight         1085.24
_space_group_crystal_system      tetragonal
_space_group_IT_number           96
_space_group_name_Hall           'P 4nw 2abw'
_space_group_name_H-M_alt        'P 43 21 2'
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2017-09-05 deposited with the CCDC.
2017-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   20.0846(7)
_cell_length_b                   20.0846(7)
_cell_length_c                   38.506(2)
_cell_measurement_reflns_used    9935
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      2.27
_cell_volume                     15533.0(11)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1059
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            112367
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.028
_exptl_absorpt_coefficient_mu    0.501
_exptl_absorpt_correction_T_max  0.9020
_exptl_absorpt_correction_T_min  0.8807
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.392
_exptl_crystal_description       block
_exptl_crystal_F_000             6624
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.210
_platon_squeeze_details
;
;
_refine_diff_density_max         0.642
_refine_diff_density_min         -0.593
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details
;
 Flack x determined using 4205 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(11)
_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     926
_refine_ls_number_reflns         13712
_refine_ls_number_restraints     208
_refine_ls_restrained_S_all      1.147
_refine_ls_R_factor_all          0.0802
_refine_ls_R_factor_gt           0.0663
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0982P)²+13.7661P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1685
_refine_ls_wR_factor_ref         0.1758
_reflns_Friedel_coverage         0.787
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                11378
_reflns_number_total             13712
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj02485a2.cif
_cod_data_source_block           11
_cod_original_cell_volume        15533.1(14)
_cod_database_code               7056651
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.881
_shelx_estimated_absorpt_t_max   0.902
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+3/4'
'-x, -y, z+1/2'
'y+1/2, -x+1/2, z+1/4'
'x+1/2, -y+1/2, -z+1/4'
'y, x, -z'
'-x+1/2, y+1/2, -z+3/4'
'-y, -x, -z+1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.04516(3) 0.51041(3) 0.77122(2) 0.0376(2) Uani 1 1 d . . . . .
N1 N 0.1203(4) 0.5766(5) 0.7112(2) 0.051(2) Uani 1 1 d . . . . .
N2 N 0.1510(4) 0.4735(4) 0.7167(2) 0.043(2) Uani 1 1 d . . . . .
N3 N 0.1663(4) 0.4939(4) 0.8189(2) 0.0408(18) Uani 1 1 d . . . . .
N4 N 0.1309(4) 0.5956(4) 0.8183(2) 0.050(2) Uani 1 1 d . . . . .
N5 N -0.0597(4) 0.5510(4) 0.8246(2) 0.048(2) Uani 1 1 d . . . . .
N6 N -0.0305(4) 0.4501(4) 0.8328(2) 0.055(2) Uani 1 1 d . . . . .
N7 N -0.0747(4) 0.5283(4) 0.7225(2) 0.051(2) Uani 1 1 d . . . . .
N8 N -0.0567(4) 0.4235(4) 0.7338(2) 0.0441(19) Uani 1 1 d . . . . .
F1 F 0.1484(7) 0.7729(7) 0.6446(3) 0.148(4) Uani 1 1 d . . . . .
F2 F 0.0978(4) 0.8643(6) 0.6548(3) 0.119(3) Uani 1 1 d . . . . .
F3 F 0.2068(5) 0.8734(7) 0.6495(2) 0.133(4) Uani 1 1 d . . . . .
F4 F 0.1074(7) 0.7947(6) 0.6942(4) 0.158(5) Uani 1 1 d . U . . .
F5 F 0.2163(6) 0.7963(8) 0.6907(4) 0.169(5) Uani 1 1 d . . . . .
F6 F 0.1605(8) 0.8865(7) 0.7010(3) 0.157(5) Uani 1 1 d . . . . .
F7 F 0.2269(6) 0.2289(5) 0.6245(2) 0.121(3) Uani 1 1 d . . . . .
F8 F 0.3306(6) 0.2599(5) 0.6120(2) 0.118(4) Uani 1 1 d . . . . .
F9 F 0.2530(5) 0.3372(4) 0.6168(2) 0.094(3) Uani 1 1 d . . . . .
F10 F 0.3053(5) 0.2213(5) 0.6654(2) 0.119(3) Uani 1 1 d . U . . .
F11 F 0.2278(5) 0.2987(4) 0.6700(2) 0.104(3) Uani 1 1 d . . . . .
F12 F 0.3299(5) 0.3286(6) 0.6590(2) 0.123(4) Uani 1 1 d . . . . .
F13 F 0.1560(10) 0.1691(10) 0.7947(6) 0.179(6) Uani 0.652(9) 1 d D U P A 1
F14 F 0.0443(11) 0.2365(10) 0.7560(5) 0.196(6) Uani 0.652(9) 1 d D U P A 1
F15 F 0.1097(11) 0.2776(8) 0.7952(6) 0.176(6) Uani 0.652(9) 1 d D U P A 1
F16 F 0.1542(10) 0.2261(9) 0.7501(5) 0.181(6) Uani 0.652(9) 1 d D U P A 1
F17 F 0.0840(10) 0.1423(8) 0.7574(5) 0.163(5) Uani 0.652(9) 1 d D U P A 1
F18 F 0.0547(11) 0.1874(9) 0.8076(5) 0.177(5) Uani 0.652(9) 1 d D U P A 1
F13' F 0.1631(13) 0.1893(18) 0.7610(9) 0.179(6) Uani 0.348(9) 1 d D . P A 2
F14' F 0.0457(17) 0.2227(17) 0.8104(8) 0.196(6) Uani 0.348(9) 1 d D . P A 2
F15' F 0.1537(16) 0.2333(18) 0.8124(7) 0.176(6) Uani 0.348(9) 1 d D . P A 2
F16' F 0.0926(15) 0.2776(10) 0.7679(7) 0.181(6) Uani 0.348(9) 1 d D . P A 2
F17' F 0.0557(16) 0.1695(15) 0.7577(9) 0.163(5) Uani 0.348(9) 1 d D . P A 2
F18' F 0.0969(15) 0.2773(10) 0.7658(7) 0.177(5) Uani 0.348(9) 1 d D . P A 2
P1 P 0.1566(2) 0.8323(3) 0.67328(12) 0.0928(12) Uani 1 1 d . U . . .
P2 P 0.2789(2) 0.27985(18) 0.64121(9) 0.0826(12) Uani 1 1 d . . . . .
P3 P 0.1009(4) 0.2077(3) 0.7804(2) 0.155(3) Uani 1 1 d D . . . .
C1 C 0.1114(5) 0.5207(5) 0.7294(3) 0.042(2) Uani 1 1 d . . . . .
C2 C 0.1687(5) 0.5654(6) 0.6856(3) 0.050(3) Uani 1 1 d . . . . .
C3 C 0.1966(7) 0.6069(7) 0.6608(3) 0.070(3) Uani 1 1 d . . . . .
H3 H 0.1850 0.6516 0.6588 0.085 Uiso 1 1 calc R U . . .
C4 C 0.2436(6) 0.5768(7) 0.6390(3) 0.062(3) Uani 1 1 d . . . . .
H4 H 0.2631 0.6023 0.6216 0.075 Uiso 1 1 calc R U . . .
C5 C 0.2618(6) 0.5127(8) 0.6420(3) 0.068(3) Uani 1 1 d . . . . .
H5 H 0.2926 0.4954 0.6264 0.082 Uiso 1 1 calc R U . . .
C6 C 0.2365(6) 0.4718(7) 0.6674(4) 0.070(4) Uani 1 1 d . . . . .
H6 H 0.2504 0.4279 0.6700 0.085 Uiso 1 1 calc R U . . .
C7 C 0.1881(5) 0.5004(6) 0.6894(3) 0.055(3) Uani 1 1 d . . . . .
C8 C 0.1567(7) 0.4072(5) 0.7284(3) 0.064(3) Uani 1 1 d . . . . .
H8A H 0.1495 0.3778 0.7087 0.077 Uiso 1 1 calc R U . . .
H8B H 0.1214 0.3988 0.7450 0.077 Uiso 1 1 calc R U . . .
C9 C 0.2181(8) 0.3900(6) 0.7440(4) 0.082(4) Uani 1 1 d . . . . .
H9A H 0.2531 0.3930 0.7268 0.099 Uiso 1 1 calc R U . . .
H9B H 0.2159 0.3440 0.7518 0.099 Uiso 1 1 calc R U . . .
C10 C 0.2356(6) 0.4321(6) 0.7736(3) 0.067(3) Uani 1 1 d . U . . .
H10A H 0.2392 0.4778 0.7656 0.081 Uiso 1 1 calc R U . . .
H10B H 0.2790 0.4187 0.7821 0.081 Uiso 1 1 calc R U . . .
C11 C 0.1829(7) 0.4296(6) 0.8057(3) 0.070(3) Uani 1 1 d . U . . .
H11A H 0.1425 0.4076 0.7979 0.084 Uiso 1 1 calc R U . . .
H11B H 0.2018 0.4031 0.8243 0.084 Uiso 1 1 calc R U . . .
C12 C 0.1201(5) 0.5342(4) 0.8043(2) 0.037(2) Uani 1 1 d . . . . .
C13 C 0.2067(5) 0.5284(5) 0.8418(2) 0.041(2) Uani 1 1 d . . . . .
C14 C 0.2573(5) 0.5091(6) 0.8631(3) 0.051(3) Uani 1 1 d . . . . .
H14 H 0.2725 0.4654 0.8636 0.062 Uiso 1 1 calc R U . . .
C15 C 0.2852(5) 0.5580(6) 0.8841(3) 0.051(3) Uani 1 1 d . . . . .
H15 H 0.3200 0.5465 0.8988 0.062 Uiso 1 1 calc R U . . .
C16 C 0.2638(6) 0.6205(7) 0.8838(4) 0.074(4) Uani 1 1 d . . . . .
H16 H 0.2842 0.6518 0.8981 0.089 Uiso 1 1 calc R U . . .
C17 C 0.2118(7) 0.6395(6) 0.8628(4) 0.074(4) Uani 1 1 d . . . . .
H17 H 0.1962 0.6831 0.8630 0.089 Uiso 1 1 calc R U . . .
C18 C 0.1844(5) 0.5934(5) 0.8422(3) 0.044(2) Uani 1 1 d . . . . .
C19 C 0.0851(6) 0.6543(5) 0.8151(3) 0.060(3) Uani 1 1 d . U . . .
H19A H 0.0620 0.6526 0.7930 0.072 Uiso 1 1 calc R U . . .
H19B H 0.1108 0.6952 0.8159 0.072 Uiso 1 1 calc R U . . .
C20 C 0.0316(6) 0.6536(7) 0.8465(3) 0.068(3) Uani 1 1 d . U . . .
H20A H 0.0304 0.6094 0.8567 0.082 Uiso 1 1 calc R U . . .
H20B H 0.0460 0.6845 0.8644 0.082 Uiso 1 1 calc R U . . .
C21 C -0.0389(6) 0.6728(7) 0.8348(4) 0.073(4) Uani 1 1 d . . . . .
H21A H -0.0677 0.6769 0.8549 0.088 Uiso 1 1 calc R U . . .
H21B H -0.0377 0.7154 0.8230 0.088 Uiso 1 1 calc R U . . .
C22 C -0.0661(8) 0.6204(5) 0.8106(4) 0.078(4) Uani 1 1 d . . . . .
H22A H -0.1128 0.6297 0.8062 0.093 Uiso 1 1 calc R U . . .
H22B H -0.0427 0.6231 0.7886 0.093 Uiso 1 1 calc R U . . .
C23 C -0.0187(4) 0.5026(5) 0.8126(2) 0.039(2) Uani 1 1 d . . . . .
C24 C -0.0989(5) 0.5273(6) 0.8518(3) 0.053(3) Uani 1 1 d . . . . .
C25 C -0.1504(8) 0.5579(8) 0.8715(4) 0.092(5) Uani 1 1 d . . . . .
H25 H -0.1651 0.6010 0.8671 0.110 Uiso 1 1 calc R U . . .
C26 C -0.1770(7) 0.5192(9) 0.8976(3) 0.084(5) Uani 1 1 d . . . . .
H26 H -0.2076 0.5385 0.9127 0.101 Uiso 1 1 calc R U . . .
C27 C -0.1606(7) 0.4537(10) 0.9025(4) 0.095(5) Uani 1 1 d . . . . .
H27 H -0.1834 0.4279 0.9186 0.114 Uiso 1 1 calc R U . . .
C28 C -0.1090(8) 0.4262(8) 0.8829(3) 0.090(5) Uani 1 1 d . . . . .
H28 H -0.0941 0.3834 0.8876 0.108 Uiso 1 1 calc R U . . .
C29 C -0.0811(6) 0.4614(6) 0.8573(3) 0.060(3) Uani 1 1 d . . . . .
C30 C 0.0044(8) 0.3875(6) 0.8315(4) 0.082(4) Uani 1 1 d . . . . .
H30A H 0.0427 0.3909 0.8162 0.099 Uiso 1 1 calc R U . . .
H30B H 0.0198 0.3751 0.8545 0.099 Uiso 1 1 calc R U . . .
C31 C -0.0394(8) 0.3410(9) 0.8192(4) 0.091(5) Uani 1 1 d . . . . .
H31A H -0.0687 0.3300 0.8383 0.109 Uiso 1 1 calc R U . . .
H31B H -0.0135 0.3013 0.8144 0.109 Uiso 1 1 calc R U . . .
C32 C -0.0826(6) 0.3514(6) 0.7887(3) 0.064(3) Uani 1 1 d . . . . .
H32A H -0.1112 0.3896 0.7927 0.077 Uiso 1 1 calc R U . . .
H32B H -0.1106 0.3127 0.7853 0.077 Uiso 1 1 calc R U . . .
C33 C -0.0336(7) 0.3651(6) 0.7512(4) 0.088(4) Uani 1 1 d . U . . .
H33A H 0.0127 0.3707 0.7577 0.106 Uiso 1 1 calc R U . . .
H33B H -0.0368 0.3270 0.7358 0.106 Uiso 1 1 calc R U . . .
C34 C -0.0327(4) 0.4854(5) 0.7398(2) 0.039(2) Uani 1 1 d . . . . .
C35 C -0.1151(5) 0.4255(5) 0.7144(3) 0.045(2) Uani 1 1 d . . . . .
C36 C -0.1569(6) 0.3769(5) 0.7016(3) 0.059(3) Uani 1 1 d . . . . .
H36 H -0.1498 0.3323 0.7070 0.071 Uiso 1 1 calc R U . . .
C37 C -0.2081(6) 0.3951(6) 0.6812(3) 0.061(3) Uani 1 1 d . . . . .
H37 H -0.2348 0.3625 0.6712 0.073 Uiso 1 1 calc R U . . .
C38 C -0.2222(5) 0.4637(6) 0.6747(2) 0.051(3) Uani 1 1 d . . . . .
H38 H -0.2599 0.4760 0.6622 0.062 Uiso 1 1 calc R U . . .
C39 C -0.1793(5) 0.5110(6) 0.6871(3) 0.054(3) Uani 1 1 d . . . . .
H39 H -0.1869 0.5559 0.6826 0.065 Uiso 1 1 calc R U . . .
C40 C -0.1252(5) 0.4916(6) 0.7061(2) 0.045(2) Uani 1 1 d . . . . .
C41 C -0.0604(6) 0.5989(6) 0.7131(4) 0.067(3) Uani 1 1 d . U . . .
H41A H -0.0419 0.6218 0.7330 0.081 Uiso 1 1 calc R U . . .
H41B H -0.1016 0.6210 0.7067 0.081 Uiso 1 1 calc R U . . .
C42 C -0.0081(7) 0.6031(6) 0.6808(3) 0.066(3) Uani 1 1 d . U . . .
H42A H 0.0151 0.5609 0.6786 0.080 Uiso 1 1 calc R U . . .
H42B H -0.0326 0.6106 0.6594 0.080 Uiso 1 1 calc R U . . .
C43 C 0.0419(7) 0.6577(6) 0.6854(4) 0.069(3) Uani 1 1 d . U . . .
H43A H 0.0667 0.6636 0.6640 0.083 Uiso 1 1 calc R U . . .
H43B H 0.0190 0.6991 0.6905 0.083 Uiso 1 1 calc R U . . .
C44 C 0.0887(7) 0.6413(6) 0.7143(3) 0.072(4) Uani 1 1 d . . . . .
H44A H 0.1231 0.6752 0.7152 0.087 Uiso 1 1 calc R U . . .
H44B H 0.0645 0.6429 0.7361 0.087 Uiso 1 1 calc R U . . .
Pd2 Pd 0.05637(3) 1.05637(3) 0.5000 0.0360(2) Uani 1 2 d S T P . .
N9 N 0.1670(4) 1.1473(4) 0.47252(18) 0.0366(17) Uani 1 1 d . . . . .
N10 N 0.1671(4) 0.9523(4) 0.4928(2) 0.0449(19) Uani 1 1 d . . . . .
N11 N 0.1255(4) 0.9549(4) 0.5460(2) 0.051(2) Uani 1 1 d . . . . .
N12 N -0.0622(5) 0.9716(4) 0.5252(3) 0.066(3) Uani 1 1 d . . . . .
C45 C 0.1290(4) 1.1290(4) 0.5000 0.035(3) Uani 1 2 d S T P . .
C46 C 0.2117(4) 1.1984(4) 0.4826(2) 0.037(2) Uani 1 1 d . . . . .
C47 C 0.2598(4) 1.2341(5) 0.4645(3) 0.041(2) Uani 1 1 d . . . . .
H47 H 0.2682 1.2258 0.4411 0.049 Uiso 1 1 calc R U . . .
C48 C 0.2944(5) 1.2820(5) 0.4823(3) 0.052(3) Uani 1 1 d . . . . .
H48 H 0.3266 1.3068 0.4708 0.062 Uiso 1 1 calc R U . . .
C49 C 0.1686(5) 1.1174(5) 0.4385(2) 0.041(2) Uani 1 1 d . . . . .
H49A H 0.1646 1.1522 0.4211 0.050 Uiso 1 1 calc R U . . .
H49B H 0.1305 1.0881 0.4360 0.050 Uiso 1 1 calc R U . . .
C50 C 0.2325(5) 1.0776(6) 0.4316(3) 0.050(3) Uani 1 1 d . . . . .
H50A H 0.2299 1.0576 0.4087 0.061 Uiso 1 1 calc R U . . .
H50B H 0.2703 1.1076 0.4318 0.061 Uiso 1 1 calc R U . . .
C51 C 0.2436(5) 1.0231(5) 0.4584(3) 0.055(3) Uani 1 1 d . . . . .
H51A H 0.2480 1.0428 0.4812 0.066 Uiso 1 1 calc R U . . .
H51B H 0.2845 0.9995 0.4531 0.066 Uiso 1 1 calc R U . . .
C52 C 0.1844(6) 0.9737(5) 0.4581(3) 0.057(3) Uani 1 1 d . . . . .
H52A H 0.1461 0.9949 0.4475 0.068 Uiso 1 1 calc R U . . .
H52B H 0.1961 0.9351 0.4442 0.068 Uiso 1 1 calc R U . . .
C53 C 0.1233(4) 0.9846(5) 0.5134(3) 0.041(2) Uani 1 1 d . . . . .
C54 C 0.1983(5) 0.9016(5) 0.5129(4) 0.059(3) Uani 1 1 d . . . . .
C55 C 0.2482(7) 0.8543(6) 0.5024(4) 0.076(4) Uani 1 1 d . . . . .
H55 H 0.2665 0.8525 0.4802 0.091 Uiso 1 1 calc R U . . .
C56 C 0.2654(8) 0.8123(7) 0.5288(5) 0.088(4) Uani 1 1 d . U . . .
H56 H 0.2986 0.7812 0.5242 0.106 Uiso 1 1 calc R U . . .
C57 C 0.2388(8) 0.8118(7) 0.5608(5) 0.096(5) Uani 1 1 d . . . . .
H57 H 0.2515 0.7795 0.5767 0.116 Uiso 1 1 calc R U . . .
C58 C 0.1915(8) 0.8606(7) 0.5700(5) 0.094(5) Uani 1 1 d . . . . .
H58 H 0.1748 0.8625 0.5925 0.113 Uiso 1 1 calc R U . . .
C59 C 0.1712(5) 0.9039(5) 0.5460(3) 0.055(3) Uani 1 1 d . . . . .
C60 C 0.0828(6) 0.9714(6) 0.5754(3) 0.063(3) Uani 1 1 d . . . . .
H60A H 0.0639 1.0153 0.5719 0.075 Uiso 1 1 calc R U . . .
H60B H 0.1094 0.9726 0.5964 0.075 Uiso 1 1 calc R U . . .
C61 C 0.0275(6) 0.9215(7) 0.5797(4) 0.078(4) Uani 1 1 d . . . . .
H61A H 0.0386 0.8908 0.5983 0.093 Uiso 1 1 calc R U . . .
H61B H 0.0226 0.8959 0.5585 0.093 Uiso 1 1 calc R U . . .
C62 C -0.0386(7) 0.9564(7) 0.5881(4) 0.083(4) Uani 1 1 d . . . . .
H62A H -0.0331 0.9813 0.6095 0.099 Uiso 1 1 calc R U . . .
H62B H -0.0722 0.9226 0.5923 0.099 Uiso 1 1 calc R U . . .
C63 C -0.0648(6) 1.0043(6) 0.5599(3) 0.064(3) Uani 1 1 d . . . . .
H63A H -0.1103 1.0169 0.5652 0.076 Uiso 1 1 calc R U . . .
H63B H -0.0379 1.0444 0.5596 0.076 Uiso 1 1 calc R U . . .
C64 C -0.0165(5) 0.9835(5) 0.5000 0.052(4) Uani 1 2 d S T P . .
C65 C -0.1041(7) 0.9202(7) 0.5153(4) 0.079(4) Uani 1 1 d . U . . .
C66 C -0.1538(7) 0.8890(7) 0.5345(4) 0.092(5) Uani 1 1 d . U . . .
H66 H -0.1652 0.9009 0.5570 0.110 Uiso 1 1 calc R U . . .
C67 C -0.1848(9) 0.8369(9) 0.5156(5) 0.116(6) Uani 1 1 d . U . . .
H67 H -0.2221 0.8167 0.5253 0.139 Uiso 1 1 calc R U . . .
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'
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
C12 Pd1 C34 177.5(4) . .
C12 Pd1 C23 89.7(3) . .
C34 Pd1 C23 87.9(3) . .
C12 Pd1 C1 89.3(4) . .
C34 Pd1 C1 93.2(3) . .
C23 Pd1 C1 178.5(4) . .
C1 N1 C2 109.0(9) . .
C1 N1 C44 130.7(9) . .
C2 N1 C44 120.3(10) . .
C1 N2 C7 108.6(9) . .
C1 N2 C8 127.2(9) . .
C7 N2 C8 124.2(9) . .
C12 N3 C13 111.6(7) . .
C12 N3 C11 123.6(8) . .
C13 N3 C11 122.8(9) . .
C12 N4 C18 110.5(8) . .
C12 N4 C19 125.6(8) . .
C18 N4 C19 122.9(9) . .
C23 N5 C24 110.8(8) . .
C23 N5 C22 126.5(8) . .
C24 N5 C22 122.7(9) . .
C23 N6 C29 113.1(9) . .
C23 N6 C30 125.7(9) . .
C29 N6 C30 121.2(10) . .
C34 N7 C40 109.5(8) . .
C34 N7 C41 126.4(9) . .
C40 N7 C41 121.8(9) . .
C34 N8 C35 111.5(7) . .
C34 N8 C33 123.9(9) . .
C35 N8 C33 123.4(9) . .
F4 P1 F2 87.2(6) . .
F4 P1 F6 91.0(8) . .
F2 P1 F6 93.7(8) . .
F4 P1 F5 92.5(8) . .
F2 P1 F5 176.7(8) . .
F6 P1 F5 89.5(8) . .
F4 P1 F3 177.3(7) . .
F2 P1 F3 90.2(6) . .
F6 P1 F3 90.0(7) . .
F5 P1 F3 90.0(7) . .
F4 P1 F1 85.8(8) . .
F2 P1 F1 85.1(6) . .
F6 P1 F1 176.7(8) . .
F5 P1 F1 91.6(8) . .
F3 P1 F1 93.1(7) . .
F11 P2 F12 88.1(5) . .
F11 P2 F9 91.7(5) . .
F12 P2 F9 91.0(6) . .
F11 P2 F8 179.4(7) . .
F12 P2 F8 92.2(7) . .
F9 P2 F8 88.7(5) . .
F11 P2 F10 88.9(5) . .
F12 P2 F10 89.3(6) . .
F9 P2 F10 179.3(5) . .
F8 P2 F10 90.6(5) . .
F11 P2 F7 90.8(6) . .
F12 P2 F7 177.9(6) . .
F9 P2 F7 90.8(5) . .
F8 P2 F7 88.8(6) . .
F10 P2 F7 88.9(6) . .
F18 P3 F13 93.5(12) . .
F17' P3 F16' 103.4(15) . .
F17' P3 F13' 95.1(14) . .
F16' P3 F13' 99.4(16) . .
F17' P3 F18' 103.2(15) . .
F16' P3 F18' 4.5(18) . .
F13' P3 F18' 95.0(18) . .
F18 P3 F15 93.5(9) . .
F13 P3 F15 105.0(12) . .
F18 P3 F14 94.1(11) . .
F13 P3 F14 164.2(12) . .
F15 P3 F14 88.3(10) . .
F18 P3 F17 91.8(9) . .
F13 P3 F17 86.2(10) . .
F15 P3 F17 167.2(12) . .
F14 P3 F17 79.7(9) . .
F18 P3 F16 176.8(10) . .
F13 P3 F16 83.9(10) . .
F15 P3 F16 89.0(9) . .
F14 P3 F16 87.9(10) . .
F17 P3 F16 86.1(8) . .
F17' P3 F14' 95.6(15) . .
F16' P3 F14' 88.8(15) . .
F13' P3 F14' 164.7(18) . .
F18' P3 F14' 93.2(14) . .
F17' P3 F15' 165(2) . .
F16' P3 F15' 91.0(13) . .
F13' P3 F15' 85.2(13) . .
F18' P3 F15' 91.3(13) . .
F14' P3 F15' 81.7(13) . .
N2 C1 N1 109.1(9) . .
N2 C1 Pd1 126.2(7) . .
N1 C1 Pd1 124.7(7) . .
C7 C2 C3 122.2(11) . .
C7 C2 N1 106.0(10) . .
C3 C2 N1 131.8(11) . .
C2 C3 C4 115.1(13) . .
C2 C3 H3 122.4 . .
C4 C3 H3 122.4 . .
C5 C4 C3 123.1(13) . .
C5 C4 H4 118.4 . .
C3 C4 H4 118.4 . .
C4 C5 C6 122.1(12) . .
C4 C5 H5 118.9 . .
C6 C5 H5 118.9 . .
C5 C6 C7 116.0(13) . .
C5 C6 H6 122.0 . .
C7 C6 H6 122.0 . .
C2 C7 N2 107.3(10) . .
C2 C7 C6 121.4(12) . .
N2 C7 C6 131.3(12) . .
N2 C8 C9 115.9(11) . .
N2 C8 H8A 108.3 . .
C9 C8 H8A 108.3 . .
N2 C8 H8B 108.3 . .
C9 C8 H8B 108.3 . .
H8A C8 H8B 107.4 . .
C8 C9 C10 113.5(11) . .
C8 C9 H9A 108.9 . .
C10 C9 H9A 108.9 . .
C8 C9 H9B 108.9 . .
C10 C9 H9B 108.9 . .
H9A C9 H9B 107.7 . .
C9 C10 C11 114.6(11) . .
C9 C10 H10A 108.6 . .
C11 C10 H10A 108.6 . .
C9 C10 H10B 108.6 . .
C11 C10 H10B 108.6 . .
H10A C10 H10B 107.6 . .
N3 C11 C10 113.2(11) . .
N3 C11 H11A 108.9 . .
C10 C11 H11A 108.9 . .
N3 C11 H11B 108.9 . .
C10 C11 H11B 108.9 . .
H11A C11 H11B 107.7 . .
N3 C12 N4 105.5(8) . .
N3 C12 Pd1 128.9(6) . .
N4 C12 Pd1 125.4(6) . .
C14 C13 C18 120.3(10) . .
C14 C13 N3 132.8(10) . .
C18 C13 N3 106.8(8) . .
C13 C14 C15 116.7(10) . .
C13 C14 H14 121.6 . .
C15 C14 H14 121.6 . .
C16 C15 C14 122.3(10) . .
C16 C15 H15 118.8 . .
C14 C15 H15 118.8 . .
C15 C16 C17 120.9(12) . .
C15 C16 H16 119.6 . .
C17 C16 H16 119.6 . .
C18 C17 C16 117.9(12) . .
C18 C17 H17 121.0 . .
C16 C17 H17 121.0 . .
C17 C18 C13 121.8(10) . .
C17 C18 N4 132.6(10) . .
C13 C18 N4 105.6(9) . .
N4 C19 C20 109.9(9) . .
N4 C19 H19A 109.7 . .
C20 C19 H19A 109.7 . .
N4 C19 H19B 109.7 . .
C20 C19 H19B 109.7 . .
H19A C19 H19B 108.2 . .
C21 C20 C19 113.0(10) . .
C21 C20 H20A 109.0 . .
C19 C20 H20A 109.0 . .
C21 C20 H20B 109.0 . .
C19 C20 H20B 109.0 . .
H20A C20 H20B 107.8 . .
C22 C21 C20 110.0(11) . .
C22 C21 H21A 109.7 . .
C20 C21 H21A 109.7 . .
C22 C21 H21B 109.7 . .
C20 C21 H21B 109.7 . .
H21A C21 H21B 108.2 . .
N5 C22 C21 113.3(12) . .
N5 C22 H22A 108.9 . .
C21 C22 H22A 108.9 . .
N5 C22 H22B 108.9 . .
C21 C22 H22B 108.9 . .
H22A C22 H22B 107.7 . .
N6 C23 N5 105.0(8) . .
N6 C23 Pd1 128.7(7) . .
N5 C23 Pd1 126.2(7) . .
C29 C24 N5 107.2(9) . .
C29 C24 C25 121.2(11) . .
N5 C24 C25 131.5(11) . .
C26 C25 C24 115.2(14) . .
C26 C25 H25 122.4 . .
C24 C25 H25 122.4 . .
C27 C26 C25 123.3(13) . .
C27 C26 H26 118.4 . .
C25 C26 H26 118.4 . .
C26 C27 C28 119.0(13) . .
C26 C27 H27 120.5 . .
C28 C27 H27 120.5 . .
C29 C28 C27 120.1(14) . .
C29 C28 H28 119.9 . .
C27 C28 H28 119.9 . .
C28 C29 C24 120.6(12) . .
C28 C29 N6 135.4(12) . .
C24 C29 N6 103.8(9) . .
C31 C30 N6 107.1(13) . .
C31 C30 H30A 110.3 . .
N6 C30 H30A 110.3 . .
C31 C30 H30B 110.3 . .
N6 C30 H30B 110.3 . .
H30A C30 H30B 108.6 . .
C30 C31 C32 124.0(15) . .
C30 C31 H31A 106.3 . .
C32 C31 H31A 106.3 . .
C30 C31 H31B 106.3 . .
C32 C31 H31B 106.3 . .
H31A C31 H31B 106.4 . .
C31 C32 C33 110.2(10) . .
C31 C32 H32A 109.6 . .
C33 C32 H32A 109.6 . .
C31 C32 H32B 109.6 . .
C33 C32 H32B 109.6 . .
H32A C32 H32B 108.1 . .
N8 C33 C32 109.2(11) . .
N8 C33 H33A 109.8 . .
C32 C33 H33A 109.8 . .
N8 C33 H33B 109.8 . .
C32 C33 H33B 109.8 . .
H33A C33 H33B 108.3 . .
N8 C34 N7 105.8(7) . .
N8 C34 Pd1 127.0(6) . .
N7 C34 Pd1 127.1(7) . .
C36 C35 C40 120.6(10) . .
C36 C35 N8 133.2(10) . .
C40 C35 N8 106.0(8) . .
C37 C36 C35 118.7(10) . .
C37 C36 H36 120.6 . .
C35 C36 H36 120.6 . .
C36 C37 C38 121.2(10) . .
C36 C37 H37 119.4 . .
C38 C37 H37 119.4 . .
C39 C38 C37 118.9(10) . .
C39 C38 H38 120.6 . .
C37 C38 H38 120.6 . .
C40 C39 C38 119.2(11) . .
C40 C39 H39 120.4 . .
C38 C39 H39 120.4 . .
C39 C40 C35 121.0(9) . .
C39 C40 N7 131.8(10) . .
C35 C40 N7 107.1(8) . .
N7 C41 C42 111.1(9) . .
N7 C41 H41A 109.4 . .
C42 C41 H41A 109.4 . .
N7 C41 H41B 109.4 . .
C42 C41 H41B 109.4 . .
H41A C41 H41B 108.0 . .
C43 C42 C41 112.3(10) . .
C43 C42 H42A 109.1 . .
C41 C42 H42A 109.1 . .
C43 C42 H42B 109.1 . .
C41 C42 H42B 109.1 . .
H42A C42 H42B 107.9 . .
C44 C43 C42 110.5(11) . .
C44 C43 H43A 109.6 . .
C42 C43 H43A 109.6 . .
C44 C43 H43B 109.6 . .
C42 C43 H43B 109.6 . .
H43A C43 H43B 108.1 . .
N1 C44 C43 114.2(11) . .
N1 C44 H44A 108.7 . .
C43 C44 H44A 108.7 . .
N1 C44 H44B 108.7 . .
C43 C44 H44B 108.7 . .
H44A C44 H44B 107.6 . .
C53 Pd2 C53 176.1(5) . 6_466
C53 Pd2 C45 92.0(3) . .
C53 Pd2 C45 92.0(3) 6_466 .
C53 Pd2 C64 88.0(3) . .
C53 Pd2 C64 88.0(3) 6_466 .
C45 Pd2 C64 180.00(5) . .
C45 N9 C46 109.9(7) . .
C45 N9 C49 127.5(8) . .
C46 N9 C49 122.4(7) . .
C53 N10 C54 108.1(8) . .
C53 N10 C52 123.8(9) . .
C54 N10 C52 127.5(9) . .
C59 N11 C53 109.8(9) . .
C59 N11 C60 124.3(10) . .
C53 N11 C60 125.8(9) . .
C64 N12 C65 110.3(9) . .
C64 N12 C63 125.8(9) . .
C65 N12 C63 123.7(9) . .
N9 C45 N9 107.7(11) . 6_466
N9 C45 Pd2 126.2(5) . .
N9 C45 Pd2 126.2(5) 6_466 .
C47 C46 C46 121.1(5) . 6_466
C47 C46 N9 132.6(8) . .
C46 C46 N9 106.3(5) 6_466 .
C48 C47 C46 117.6(9) . .
C48 C47 H47 121.2 . .
C46 C47 H47 121.2 . .
C47 C48 C48 121.3(6) . 6_466
C47 C48 H48 119.4 . .
C48 C48 H48 119.4 6_466 .
N9 C49 C50 113.1(8) . .
N9 C49 H49A 109.0 . .
C50 C49 H49A 109.0 . .
N9 C49 H49B 109.0 . .
C50 C49 H49B 109.0 . .
H49A C49 H49B 107.8 . .
C51 C50 C49 112.4(8) . .
C51 C50 H50A 109.1 . .
C49 C50 H50A 109.1 . .
C51 C50 H50B 109.1 . .
C49 C50 H50B 109.1 . .
H50A C50 H50B 107.9 . .
C50 C51 C52 110.2(10) . .
C50 C51 H51A 109.6 . .
C52 C51 H51A 109.6 . .
C50 C51 H51B 109.6 . .
C52 C51 H51B 109.6 . .
H51A C51 H51B 108.1 . .
N10 C52 C51 111.8(10) . .
N10 C52 H52A 109.3 . .
C51 C52 H52A 109.3 . .
N10 C52 H52B 109.3 . .
C51 C52 H52B 109.3 . .
H52A C52 H52B 107.9 . .
N10 C53 N11 107.7(8) . .
N10 C53 Pd2 128.4(7) . .
N11 C53 Pd2 123.6(7) . .
C59 C54 N10 107.6(9) . .
C59 C54 C55 123.5(12) . .
N10 C54 C55 128.8(12) . .
C56 C55 C54 112.1(15) . .
C56 C55 H55 123.9 . .
C54 C55 H55 123.9 . .
C57 C56 C55 125.9(15) . .
C57 C56 H56 117.1 . .
C55 C56 H56 117.1 . .
C56 C57 C58 119.6(15) . .
C56 C57 H57 120.2 . .
C58 C57 H57 120.2 . .
C59 C58 C57 119.0(17) . .
C59 C58 H58 120.5 . .
C57 C58 H58 120.5 . .
C58 C59 N11 133.6(14) . .
C58 C59 C54 119.7(13) . .
N11 C59 C54 106.7(10) . .
N11 C60 C61 111.6(10) . .
N11 C60 H60A 109.3 . .
C61 C60 H60A 109.3 . .
N11 C60 H60B 109.3 . .
C61 C60 H60B 109.3 . .
H60A C60 H60B 108.0 . .
C60 C61 C62 110.9(11) . .
C60 C61 H61A 109.5 . .
C62 C61 H61A 109.5 . .
C60 C61 H61B 109.5 . .
C62 C61 H61B 109.5 . .
H61A C61 H61B 108.0 . .
C61 C62 C63 115.6(10) . .
C61 C62 H62A 108.4 . .
C63 C62 H62A 108.4 . .
C61 C62 H62B 108.4 . .
C63 C62 H62B 108.4 . .
H62A C62 H62B 107.5 . .
N12 C63 C62 110.1(10) . .
N12 C63 H63A 109.6 . .
C62 C63 H63A 109.6 . .
N12 C63 H63B 109.6 . .
C62 C63 H63B 109.6 . .
H63A C63 H63B 108.1 . .
N12 C64 N12 105.6(12) 6_466 .
N12 C64 Pd2 127.2(6) 6_466 .
N12 C64 Pd2 127.2(6) . .
C65 C65 N12 106.7(6) 6_466 .
C65 C65 C66 123.7(8) 6_466 .
N12 C65 C66 128.7(12) . .
C65 C66 C67 112.1(13) . .
C65 C66 H66 124.0 . .
C67 C66 H66 124.0 . .
C67 C67 C66 123.5(8) 6_466 .
C67 C67 H67 118.3 6_466 .
C66 C67 H67 118.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C12 2.029(9) .
Pd1 C34 2.039(9) .
Pd1 C23 2.051(9) .
Pd1 C1 2.100(10) .
N1 C1 1.336(13) .
N1 C2 1.404(13) .
N1 C44 1.451(15) .
N2 C1 1.329(12) .
N2 C7 1.399(14) .
N2 C8 1.411(13) .
N3 C12 1.352(11) .
N3 C13 1.385(12) .
N3 C11 1.429(14) .
N4 C12 1.363(12) .
N4 C18 1.415(13) .
N4 C19 1.500(13) .
N5 C23 1.357(12) .
N5 C24 1.393(13) .
N5 C22 1.500(14) .
N6 C23 1.334(12) .
N6 C29 1.405(14) .
N6 C30 1.439(14) .
N7 C34 1.376(12) .
N7 C40 1.404(12) .
N7 C41 1.492(14) .
N8 C34 1.355(12) .
N8 C35 1.391(12) .
N8 C33 1.428(14) .
F1 P1 1.636(13) .
F2 P1 1.521(10) .
F3 P1 1.591(10) .
F4 P1 1.481(13) .
F5 P1 1.553(12) .
F6 P1 1.526(11) .
F7 P2 1.598(10) .
F8 P2 1.584(10) .
F9 P2 1.574(8) .
F10 P2 1.593(9) .
F11 P2 1.558(9) .
F12 P2 1.574(10) .
F13 P3 1.459(18) .
F14 P3 1.585(18) .
F15 P3 1.526(15) .
F16 P3 1.624(18) .
F17 P3 1.619(15) .
F18 P3 1.459(17) .
F13' P3 1.50(2) .
F14' P3 1.63(2) .
F15' P3 1.70(2) .
F16' P3 1.492(18) .
F17' P3 1.48(2) .
F18' P3 1.508(18) .
C2 C7 1.368(17) .
C2 C3 1.386(17) .
C3 C4 1.400(18) .
C3 H3 0.9300 .
C4 C5 1.344(18) .
C4 H4 0.9300 .
C5 C6 1.375(18) .
C5 H5 0.9300 .
C6 C7 1.411(16) .
C6 H6 0.9300 .
C8 C9 1.415(18) .
C8 H8A 0.9700 .
C8 H8B 0.9700 .
C9 C10 1.461(18) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.628(18) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C13 C14 1.364(14) .
C13 C18 1.379(14) .
C14 C15 1.388(15) .
C14 H14 0.9300 .
C15 C16 1.327(17) .
C15 H15 0.9300 .
C16 C17 1.374(17) .
C16 H16 0.9300 .
C17 C18 1.340(16) .
C17 H17 0.9300 .
C19 C20 1.618(18) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 C21 1.535(16) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 C22 1.507(18) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C24 C29 1.386(16) .
C24 C25 1.424(16) .
C25 C26 1.379(19) .
C25 H25 0.9300 .
C26 C27 1.37(2) .
C26 H26 0.9300 .
C27 C28 1.39(2) .
C27 H27 0.9300 .
C28 C29 1.335(17) .
C28 H28 0.9300 .
C30 C31 1.37(2) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C31 C32 1.472(18) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.77(2) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 H33A 0.9700 .
C33 H33B 0.9700 .
C35 C36 1.378(14) .
C35 C40 1.382(15) .
C36 C37 1.344(16) .
C36 H36 0.9300 .
C37 C38 1.429(17) .
C37 H37 0.9300 .
C38 C39 1.369(15) .
C38 H38 0.9300 .
C39 C40 1.367(14) .
C39 H39 0.9300 .
C41 C42 1.631(18) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.496(16) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C43 C44 1.495(17) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
Pd2 C53 2.037(9) .
Pd2 C53 2.037(9) 6_466
Pd2 C45 2.064(13) .
Pd2 C64 2.069(14) .
N9 C45 1.356(10) .
N9 C46 1.417(12) .
N9 C49 1.442(12) .
N10 C53 1.352(12) .
N10 C54 1.423(14) .
N10 C52 1.444(14) .
N11 C59 1.376(14) .
N11 C53 1.392(13) .
N11 C60 1.456(14) .
N12 C64 1.357(12) .
N12 C65 1.385(15) .
N12 C63 1.493(13) .
C45 N9 1.356(10) 6_466
C46 C47 1.389(13) .
C46 C46 1.396(18) 6_466
C47 C48 1.371(14) .
C47 H47 0.9300 .
C48 C48 1.41(2) 6_466
C48 H48 0.9300 .
C49 C50 1.536(14) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 C51 1.519(16) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
C51 C52 1.548(15) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
C54 C59 1.388(17) .
C54 C55 1.438(17) .
C55 C56 1.37(2) .
C55 H55 0.9300 .
C56 C57 1.34(2) .
C56 H56 0.9300 .
C57 C58 1.41(2) .
C57 H57 0.9300 .
C58 C59 1.333(18) .
C58 H58 0.9300 .
C60 C61 1.506(16) .
C60 H60A 0.9700 .
C60 H60B 0.9700 .
C61 C62 1.536(19) .
C61 H61A 0.9700 .
C61 H61B 0.9700 .
C62 C63 1.542(19) .
C62 H62A 0.9700 .
C62 H62B 0.9700 .
C63 H63A 0.9700 .
C63 H63B 0.9700 .
C64 N12 1.357(12) 6_466
C65 C65 1.36(2) 6_466
C65 C66 1.390(17) .
C66 C67 1.42(2) .
C66 H66 0.9300 .
C67 C67 1.35(3) 6_466
C67 H67 0.9300 .
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_4
C7 N2 C1 N1 0.8(10) . .
C8 N2 C1 N1 -179.6(10) . .
C7 N2 C1 Pd1 -179.1(6) . .
C8 N2 C1 Pd1 0.5(15) . .
C2 N1 C1 N2 -0.5(11) . .
C44 N1 C1 N2 179.1(11) . .
C2 N1 C1 Pd1 179.4(7) . .
C44 N1 C1 Pd1 -1.0(16) . .
C1 N1 C2 C7 0.0(11) . .
C44 N1 C2 C7 -179.7(10) . .
C1 N1 C2 C3 -178.4(12) . .
C44 N1 C2 C3 1.9(18) . .
C7 C2 C3 C4 2.9(17) . .
N1 C2 C3 C4 -179.0(11) . .
C2 C3 C4 C5 -1.3(19) . .
C3 C4 C5 C6 -1(2) . .
C4 C5 C6 C7 2.4(18) . .
C3 C2 C7 N2 179.1(10) . .
N1 C2 C7 N2 0.5(10) . .
C3 C2 C7 C6 -1.8(16) . .
N1 C2 C7 C6 179.6(9) . .
C1 N2 C7 C2 -0.8(10) . .
C8 N2 C7 C2 179.6(10) . .
C1 N2 C7 C6 -179.8(10) . .
C8 N2 C7 C6 0.6(16) . .
C5 C6 C7 C2 -0.9(16) . .
C5 C6 C7 N2 178.0(10) . .
C1 N2 C8 C9 -112.6(13) . .
C7 N2 C8 C9 66.8(15) . .
N2 C8 C9 C10 56.5(17) . .
C8 C9 C10 C11 61.2(15) . .
C12 N3 C11 C10 81.9(13) . .
C13 N3 C11 C10 -80.6(12) . .
C9 C10 C11 N3 -134.0(11) . .
C13 N3 C12 N4 -0.5(11) . .
C11 N3 C12 N4 -164.7(10) . .
C13 N3 C12 Pd1 -176.2(7) . .
C11 N3 C12 Pd1 19.6(14) . .
C18 N4 C12 N3 -0.2(11) . .
C19 N4 C12 N3 -168.5(10) . .
C18 N4 C12 Pd1 175.7(7) . .
C19 N4 C12 Pd1 7.4(15) . .
C12 N3 C13 C14 177.2(10) . .
C11 N3 C13 C14 -18.4(17) . .
C12 N3 C13 C18 1.0(11) . .
C11 N3 C13 C18 165.4(10) . .
C18 C13 C14 C15 -1.3(14) . .
N3 C13 C14 C15 -177.1(10) . .
C13 C14 C15 C16 0.5(17) . .
C14 C15 C16 C17 1(2) . .
C15 C16 C17 C18 -1(2) . .
C16 C17 C18 C13 0.5(19) . .
C16 C17 C18 N4 178.8(12) . .
C14 C13 C18 C17 0.8(17) . .
N3 C13 C18 C17 177.6(11) . .
C14 C13 C18 N4 -177.9(9) . .
N3 C13 C18 N4 -1.1(11) . .
C12 N4 C18 C17 -177.7(13) . .
C19 N4 C18 C17 -9.0(19) . .
C12 N4 C18 C13 0.8(11) . .
C19 N4 C18 C13 169.5(10) . .
C12 N4 C19 C20 89.0(12) . .
C18 N4 C19 C20 -78.0(12) . .
N4 C19 C20 C21 -139.0(11) . .
C19 C20 C21 C22 66.3(14) . .
C23 N5 C22 C21 -110.2(12) . .
C24 N5 C22 C21 72.5(15) . .
C20 C21 C22 N5 50.2(15) . .
C29 N6 C23 N5 2.7(11) . .
C30 N6 C23 N5 -175.8(11) . .
C29 N6 C23 Pd1 -175.8(7) . .
C30 N6 C23 Pd1 5.7(16) . .
C24 N5 C23 N6 -2.0(11) . .
C22 N5 C23 N6 -179.6(11) . .
C24 N5 C23 Pd1 176.5(7) . .
C22 N5 C23 Pd1 -1.1(15) . .
C23 N5 C24 C29 0.7(12) . .
C22 N5 C24 C29 178.4(11) . .
C23 N5 C24 C25 -177.1(13) . .
C22 N5 C24 C25 1(2) . .
C29 C24 C25 C26 5(2) . .
N5 C24 C25 C26 -177.9(13) . .
C24 C25 C26 C27 -6(2) . .
C25 C26 C27 C28 8(3) . .
C26 C27 C28 C29 -7(3) . .
C27 C28 C29 C24 5(2) . .
C27 C28 C29 N6 -179.1(15) . .
N5 C24 C29 C28 177.6(12) . .
C25 C24 C29 C28 -4.3(19) . .
N5 C24 C29 N6 0.8(12) . .
C25 C24 C29 N6 178.9(12) . .
C23 N6 C29 C28 -178.3(15) . .
C30 N6 C29 C28 0(2) . .
C23 N6 C29 C24 -2.2(12) . .
C30 N6 C29 C24 176.3(11) . .
C23 N6 C30 C31 -111.2(14) . .
C29 N6 C30 C31 70.4(16) . .
N6 C30 C31 C32 46(2) . .
C30 C31 C32 C33 61.4(19) . .
C34 N8 C33 C32 91.2(11) . .
C35 N8 C33 C32 -74.8(14) . .
C31 C32 C33 N8 -129.8(12) . .
C35 N8 C34 N7 -2.9(10) . .
C33 N8 C34 N7 -170.3(11) . .
C35 N8 C34 Pd1 172.7(7) . .
C33 N8 C34 Pd1 5.3(14) . .
C40 N7 C34 N8 0.6(10) . .
C41 N7 C34 N8 -162.4(10) . .
C40 N7 C34 Pd1 -175.0(7) . .
C41 N7 C34 Pd1 22.1(14) . .
C34 N8 C35 C36 179.2(12) . .
C33 N8 C35 C36 -13.2(19) . .
C34 N8 C35 C40 4.0(11) . .
C33 N8 C35 C40 171.6(11) . .
C40 C35 C36 C37 -0.7(18) . .
N8 C35 C36 C37 -175.3(11) . .
C35 C36 C37 C38 -4.3(19) . .
C36 C37 C38 C39 5.5(18) . .
C37 C38 C39 C40 -1.7(16) . .
C38 C39 C40 C35 -3.2(16) . .
C38 C39 C40 N7 -178.1(10) . .
C36 C35 C40 C39 4.5(16) . .
N8 C35 C40 C39 -179.6(9) . .
C36 C35 C40 N7 -179.4(10) . .
N8 C35 C40 N7 -3.5(11) . .
C34 N7 C40 C39 177.4(10) . .
C41 N7 C40 C39 -18.8(17) . .
C34 N7 C40 C35 1.9(11) . .
C41 N7 C40 C35 165.7(10) . .
C34 N7 C41 C42 74.0(13) . .
C40 N7 C41 C42 -87.0(12) . .
N7 C41 C42 C43 -139.8(10) . .
C41 C42 C43 C44 69.2(14) . .
C1 N1 C44 C43 -108.9(13) . .
C2 N1 C44 C43 70.7(15) . .
C42 C43 C44 N1 52.8(16) . .
C46 N9 C45 N9 0.5(4) . 6_466
C49 N9 C45 N9 175.1(10) . 6_466
C46 N9 C45 Pd2 -179.5(4) . .
C49 N9 C45 Pd2 -4.9(10) . .
C45 N9 C46 C47 -179.4(9) . .
C49 N9 C46 C47 5.6(15) . .
C45 N9 C46 C46 -1.2(11) . 6_466
C49 N9 C46 C46 -176.2(9) . 6_466
C46 C46 C47 C48 1.0(16) 6_466 .
N9 C46 C47 C48 178.9(9) . .
C46 C47 C48 C48 0.4(17) . 6_466
C45 N9 C49 C50 -108.0(9) . .
C46 N9 C49 C50 66.1(11) . .
N9 C49 C50 C51 57.0(11) . .
C49 C50 C51 C52 59.7(11) . .
C53 N10 C52 C51 88.7(11) . .
C54 N10 C52 C51 -81.5(11) . .
C50 C51 C52 N10 -141.0(9) . .
C54 N10 C53 N11 -0.7(10) . .
C52 N10 C53 N11 -172.5(8) . .
C54 N10 C53 Pd2 -173.9(7) . .
C52 N10 C53 Pd2 14.3(13) . .
C59 N11 C53 N10 0.3(11) . .
C60 N11 C53 N10 -175.5(9) . .
C59 N11 C53 Pd2 173.9(7) . .
C60 N11 C53 Pd2 -1.9(13) . .
C53 N10 C54 C59 0.9(11) . .
C52 N10 C54 C59 172.3(9) . .
C53 N10 C54 C55 179.9(11) . .
C52 N10 C54 C55 -8.7(17) . .
C59 C54 C55 C56 0.0(17) . .
N10 C54 C55 C56 -178.8(11) . .
C54 C55 C56 C57 2(2) . .
C55 C56 C57 C58 -4(3) . .
C56 C57 C58 C59 4(2) . .
C57 C58 C59 N11 177.7(12) . .
C57 C58 C59 C54 -2.1(19) . .
C53 N11 C59 C58 -179.5(13) . .
C60 N11 C59 C58 -3.7(19) . .
C53 N11 C59 C54 0.3(11) . .
C60 N11 C59 C54 176.1(9) . .
N10 C54 C59 C58 179.1(10) . .
C55 C54 C59 C58 0.1(18) . .
N10 C54 C59 N11 -0.7(11) . .
C55 C54 C59 N11 -179.7(10) . .
C59 N11 C60 C61 -74.1(14) . .
C53 N11 C60 C61 101.0(12) . .
N11 C60 C61 C62 -137.9(12) . .
C60 C61 C62 C63 62.1(16) . .
C64 N12 C63 C62 -103.7(12) . .
C65 N12 C63 C62 70.9(16) . .
C61 C62 C63 N12 47.8(15) . .
C65 N12 C64 N12 -2.1(8) . 6_466
C63 N12 C64 N12 173.1(14) . 6_466
C65 N12 C64 Pd2 177.9(8) . .
C63 N12 C64 Pd2 -6.9(14) . .
C64 N12 C65 C65 6(2) . 6_466
C63 N12 C65 C65 -169.8(15) . 6_466
C64 N12 C65 C66 174.2(15) . .
C63 N12 C65 C66 -1(2) . .
C65 C65 C66 C67 -11(3) 6_466 .
N12 C65 C66 C67 -178.3(17) . .
C65 C66 C67 C67 7(4) . 6_466
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.008 0.992 0.250 591 83 ' '
2 -0.008 0.008 0.750 591 83 ' '
3 0.508 0.508 0.000 591 83 ' '
4 0.492 0.492 0.500 591 83 ' '
