#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:17:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179718 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/20/7002053.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_7002053
loop_
_publ_author_name
'Zhang, Xiaoming'
'Xia, Qinqin'
'Chen, Wanzhi'
_publ_section_title
;
 Synthesis of tetra- and pentacoordinate palladium complexes of
 functionalized N-heterocyclic carbenes and a comparative study of
 their catalytic activities
;
_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              7045
_journal_paper_doi               10.1039/b903285a
_journal_year                    2009
_chemical_formula_sum            'C34 H40 F12 N8 P2 Pd'
_chemical_formula_weight         957.08
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 109.000(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.283(2)
_cell_length_b                   11.3693(13)
_cell_length_c                   22.236(3)
_cell_measurement_temperature    298(2)
_cell_volume                     4131.2(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20274
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.93
_exptl_absorpt_coefficient_mu    0.617
_exptl_absorpt_correction_T_max  0.7905
_exptl_absorpt_correction_T_min  0.7278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.751
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.088
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         7269
_refine_ls_number_restraints     173
_refine_ls_restrained_S_all      1.163
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0572
_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)+(0.0425P)²+13.6151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1234
_refine_ls_wR_factor_ref         0.1700
_reflns_number_gt                3697
_reflns_number_total             7269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903285a.txt
_cod_data_source_block           071213e
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        4131.2(8)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7002053
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 1.0000 0.5000 0.5000 0.0395(2) Uani 1 2 d S . .
Pd2 Pd 0.5000 0.5000 0.5000 0.0424(2) Uani 1 2 d S . .
F1 F 0.6322(10) 0.8718(15) 0.3499(6) 0.076(4) Uani 0.50 1 d PU A 1
F2 F 0.5198(15) 0.9645(13) 0.4243(9) 0.107(6) Uani 0.50 1 d PU A 1
F3 F 0.4994(13) 0.889(3) 0.3252(12) 0.186(9) Uani 0.50 1 d PU A 1
F4 F 0.5891(14) 1.0378(13) 0.3717(14) 0.143(7) Uani 0.50 1 d PU A 1
F5 F 0.6325(11) 0.890(2) 0.4526(7) 0.133(6) Uani 0.50 1 d PU A 1
F6 F 0.5324(16) 0.7891(14) 0.3857(11) 0.145(6) Uani 0.50 1 d PU A 1
F7 F 0.0050(14) 0.7404(16) 0.3720(10) 0.115(7) Uani 0.50 1 d PU B 1
F8 F -0.0044(13) 0.9839(12) 0.3028(8) 0.095(5) Uani 0.50 1 d PU B 1
F9 F 0.0752(9) 0.8207(16) 0.3133(8) 0.081(4) Uani 0.50 1 d PU B 1
F10 F 0.0684(14) 0.9163(13) 0.3966(7) 0.117(6) Uani 0.50 1 d PU B 1
F11 F -0.0701(14) 0.903(2) 0.3621(10) 0.135(7) Uani 0.50 1 d PU B 1
F12 F -0.0618(10) 0.8008(17) 0.2766(8) 0.135(5) Uani 0.50 1 d PU B 1
F1' F 0.6576(13) 0.931(2) 0.3854(15) 0.188(10) Uani 0.50 1 d PU A 2
F2' F 0.4890(11) 0.918(3) 0.3983(11) 0.151(9) Uani 0.50 1 d PU A 2
F3' F 0.5215(10) 0.9806(13) 0.3212(6) 0.086(4) Uani 0.50 1 d PU A 2
F4' F 0.6040(16) 1.023(2) 0.4197(11) 0.174(10) Uani 0.50 1 d PU A 2
F5' F 0.6002(12) 0.8062(17) 0.4308(9) 0.105(5) Uani 0.50 1 d PU A 2
F6' F 0.5694(19) 0.8127(17) 0.3330(9) 0.166(7) Uani 0.50 1 d PU A 2
F7' F 0.0457(11) 0.7711(17) 0.3996(8) 0.097(6) Uani 0.50 1 d PU B 2
F8' F -0.0390(15) 0.936(2) 0.2830(12) 0.163(9) Uani 0.50 1 d PU B 2
F9' F 0.0322(19) 0.785(3) 0.2995(12) 0.190(12) Uani 0.50 1 d PU B 2
F10' F 0.0862(15) 0.930(3) 0.3605(16) 0.196(11) Uani 0.50 1 d PU B 2
F11' F -0.0203(15) 0.9366(14) 0.3920(10) 0.116(6) Uani 0.50 1 d PU B 2
F12' F -0.0788(13) 0.793(2) 0.3313(12) 0.174(7) Uani 0.50 1 d PU B 2
N1 N 1.0324(4) 0.2811(5) 0.4475(3) 0.0505(16) Uani 1 1 d . . .
N2 N 0.9678(4) 0.3814(6) 0.3660(3) 0.0496(16) Uani 1 1 d . . .
N3 N 0.8796(4) 0.5450(6) 0.4639(3) 0.0459(16) Uani 1 1 d . . .
N4 N 0.8477(4) 0.3482(6) 0.4553(3) 0.0538(17) Uani 1 1 d . . .
N5 N 0.4851(4) 0.2973(6) 0.4183(3) 0.0532(17) Uani 1 1 d . . .
N6 N 0.4569(4) 0.4415(7) 0.3535(3) 0.0551(18) Uani 1 1 d . . .
N7 N 0.3981(4) 0.6045(6) 0.4721(3) 0.0459(15) Uani 1 1 d . . .
N8 N 0.3213(4) 0.4382(7) 0.4397(3) 0.0522(17) Uani 1 1 d . . .
P1 P 0.57020(18) 0.9114(2) 0.38357(14) 0.0712(7) Uani 1 1 d . . .
P2 P 0.0004(2) 0.8609(3) 0.33935(14) 0.0858(9) Uani 1 1 d . . .
C1 C 0.9976(4) 0.3882(6) 0.4295(3) 0.0422(18) Uani 1 1 d . . .
C2 C 0.9829(5) 0.2720(8) 0.3447(4) 0.062(2) Uani 1 1 d . . .
H2 H 0.9671 0.2469 0.3026 0.075 Uiso 1 1 calc R . .
C3 C 1.0243(5) 0.2096(8) 0.3958(4) 0.064(2) Uani 1 1 d . . .
H3 H 1.0437 0.1331 0.3964 0.077 Uiso 1 1 calc R . .
C4 C 1.0765(5) 0.2542(7) 0.5148(4) 0.058(2) Uani 1 1 d . . .
H4A H 1.1000 0.1760 0.5182 0.069 Uiso 1 1 calc R . .
H4B H 1.0385 0.2554 0.5386 0.069 Uiso 1 1 calc R . .
C5 C 0.8567(5) 0.6575(7) 0.4576(3) 0.050(2) Uani 1 1 d . . .
C6 C 0.7761(6) 0.6929(9) 0.4291(4) 0.071(3) Uani 1 1 d . . .
H6 H 0.7626 0.7723 0.4242 0.085 Uiso 1 1 calc R . .
C7 C 0.7173(6) 0.6084(10) 0.4085(5) 0.077(3) Uani 1 1 d . . .
H7 H 0.6630 0.6309 0.3897 0.093 Uiso 1 1 calc R . .
C8 C 0.7368(5) 0.4895(9) 0.4150(4) 0.062(2) Uani 1 1 d . . .
C9 C 0.8208(5) 0.4590(7) 0.4443(3) 0.0455(19) Uani 1 1 d . . .
C10 C 0.7932(6) 0.2626(8) 0.4360(4) 0.061(2) Uani 1 1 d . . .
C11 C 0.7096(6) 0.2842(10) 0.4047(5) 0.078(3) Uani 1 1 d . . .
H11 H 0.6736 0.2215 0.3908 0.094 Uiso 1 1 calc R . .
C12 C 0.6816(6) 0.3948(12) 0.3947(5) 0.083(3) Uani 1 1 d . . .
H12 H 0.6262 0.4091 0.3745 0.100 Uiso 1 1 calc R . .
C13 C 0.8240(6) 0.1401(8) 0.4497(5) 0.086(3) Uani 1 1 d . . .
H13A H 0.8590 0.1222 0.4251 0.129 Uiso 1 1 calc R . .
H13B H 0.7787 0.0865 0.4386 0.129 Uiso 1 1 calc R . .
H13C H 0.8544 0.1325 0.4941 0.129 Uiso 1 1 calc R . .
C14 C 0.9266(5) 0.4791(8) 0.3245(4) 0.062(2) Uani 1 1 d . . .
H14A H 0.9560 0.4973 0.2952 0.074 Uiso 1 1 calc R . .
H14B H 0.9277 0.5483 0.3502 0.074 Uiso 1 1 calc R . .
C15 C 0.8386(6) 0.4493(9) 0.2870(4) 0.077(3) Uani 1 1 d D . .
H15A H 0.8381 0.3817 0.2603 0.092 Uiso 1 1 calc R . .
H15B H 0.8103 0.4273 0.3165 0.092 Uiso 1 1 calc R . .
C16 C 0.7934(6) 0.5469(11) 0.2464(6) 0.121(5) Uani 1 1 d D . .
H16A H 0.8203 0.5670 0.2157 0.145 Uiso 1 1 calc R . .
H16B H 0.7955 0.6155 0.2728 0.145 Uiso 1 1 calc R . .
C17 C 0.7059(8) 0.5171(16) 0.2117(8) 0.200(9) Uani 1 1 d D . .
H17A H 0.7034 0.4500 0.1849 0.300 Uiso 1 1 calc R . .
H17B H 0.6796 0.5829 0.1861 0.300 Uiso 1 1 calc R . .
H17C H 0.6785 0.4993 0.2418 0.300 Uiso 1 1 calc R . .
C18 C 0.4765(4) 0.4143(7) 0.4155(4) 0.0466(19) Uani 1 1 d . . .
C19 C 0.4520(5) 0.3412(9) 0.3183(4) 0.070(3) Uani 1 1 d . . .
H19 H 0.4383 0.3371 0.2743 0.083 Uiso 1 1 calc R . .
C20 C 0.4704(5) 0.2515(9) 0.3582(4) 0.067(3) Uani 1 1 d . . .
H20 H 0.4729 0.1727 0.3477 0.081 Uiso 1 1 calc R . .
C21 C 0.5120(5) 0.2345(7) 0.4792(4) 0.058(2) Uani 1 1 d . . .
H21A H 0.5152 0.1508 0.4718 0.069 Uiso 1 1 calc R . .
H21B H 0.4728 0.2465 0.5015 0.069 Uiso 1 1 calc R . .
C22 C 0.4050(5) 0.7202(7) 0.4810(4) 0.050(2) Uani 1 1 d . . .
C23 C 0.3371(6) 0.7950(8) 0.4580(4) 0.065(2) Uani 1 1 d . . .
H23 H 0.3431 0.8759 0.4641 0.078 Uiso 1 1 calc R . .
C24 C 0.2628(6) 0.7482(9) 0.4270(4) 0.071(3) Uani 1 1 d . . .
H24 H 0.2183 0.7979 0.4100 0.085 Uiso 1 1 calc R . .
C25 C 0.2519(6) 0.6272(9) 0.4199(4) 0.059(2) Uani 1 1 d . . .
C26 C 0.3225(5) 0.5555(9) 0.4436(4) 0.053(2) Uani 1 1 d . . .
C27 C 0.2501(6) 0.3858(9) 0.4112(4) 0.068(3) Uani 1 1 d . . .
C28 C 0.1768(6) 0.4502(11) 0.3853(4) 0.075(3) Uani 1 1 d . . .
H28 H 0.1281 0.4108 0.3651 0.090 Uiso 1 1 calc R . .
C29 C 0.1770(5) 0.5684(11) 0.3898(4) 0.075(3) Uani 1 1 d . . .
H29 H 0.1287 0.6107 0.3732 0.090 Uiso 1 1 calc R . .
C30 C 0.2501(6) 0.2552(9) 0.4065(5) 0.089(3) Uani 1 1 d . . .
H30A H 0.2648 0.2325 0.3700 0.134 Uiso 1 1 calc R . .
H30B H 0.1964 0.2257 0.4021 0.134 Uiso 1 1 calc R . .
H30C H 0.2889 0.2230 0.4442 0.134 Uiso 1 1 calc R . .
C31 C 0.4453(7) 0.5603(9) 0.3272(4) 0.083(3) Uani 1 1 d DU . .
H31A H 0.4840 0.5661 0.3040 0.099 Uiso 1 1 calc R . .
H31B H 0.4666 0.6111 0.3639 0.099 Uiso 1 1 calc R . .
C33 C 0.3000(11) 0.5444(16) 0.2679(9) 0.176(7) Uani 1 1 d DU . .
H33A H 0.2915 0.5133 0.3059 0.212 Uiso 1 1 calc R . .
H33B H 0.3099 0.4791 0.2433 0.212 Uiso 1 1 calc R . .
C32 C 0.3691(12) 0.6241(18) 0.2851(10) 0.244(10) Uani 1 1 d DU . .
H32A H 0.3575 0.6912 0.3077 0.293 Uiso 1 1 calc R . .
H32B H 0.3785 0.6526 0.2469 0.293 Uiso 1 1 calc R . .
C34 C 0.2237(9) 0.6148(15) 0.2279(7) 0.171(6) Uani 1 1 d DU . .
H34A H 0.1916 0.6364 0.2543 0.256 Uiso 1 1 calc R . .
H34B H 0.1913 0.5671 0.1933 0.256 Uiso 1 1 calc R . .
H34C H 0.2409 0.6846 0.2115 0.256 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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 C1 180.000(2) . 3_766 ?
C1 Pd1 N3 84.7(3) . 3_766 ?
C1 Pd1 N3 95.3(3) 3_766 3_766 ?
C1 Pd1 N3 95.3(3) . . ?
C1 Pd1 N3 84.7(3) 3_766 . ?
N3 Pd1 N3 180.000(1) 3_766 . ?
C18 Pd2 C18 180.000(1) 3_666 . ?
C18 Pd2 N7 96.0(3) 3_666 3_666 ?
C18 Pd2 N7 84.0(3) . 3_666 ?
C18 Pd2 N7 84.0(3) 3_666 . ?
C18 Pd2 N7 96.0(3) . . ?
N7 Pd2 N7 180.000(2) 3_666 . ?
C1 N1 C3 111.6(7) . . ?
C1 N1 C4 121.2(6) . . ?
C3 N1 C4 127.1(7) . . ?
C1 N2 C2 111.2(7) . . ?
C1 N2 C14 124.1(7) . . ?
C2 N2 C14 124.7(7) . . ?
C5 N3 C9 119.0(7) . . ?
C5 N3 Pd1 120.9(6) . . ?
C9 N3 Pd1 120.1(5) . . ?
C10 N4 C9 117.6(8) . . ?
C18 N5 C20 110.3(7) . . ?
C18 N5 C21 121.7(6) . . ?
C20 N5 C21 127.9(7) . . ?
C18 N6 C19 110.0(8) . . ?
C18 N6 C31 125.5(7) . . ?
C19 N6 C31 124.5(7) . . ?
C22 N7 C26 119.8(7) . . ?
C22 N7 Pd2 120.2(5) . . ?
C26 N7 Pd2 120.0(6) . . ?
C27 N8 C26 118.1(8) . . ?
F3 P1 F4' 132.2(15) . . ?
F3 P1 F1' 125.4(16) . . ?
F4' P1 F1' 69.5(15) . . ?
F3 P1 F4 99.9(14) . . ?
F4' P1 F4 39.7(10) . . ?
F1' P1 F4 65.9(12) . . ?
F3 P1 F2' 69.3(12) . . ?
F4' P1 F2' 93.9(14) . . ?
F1' P1 F2' 162.7(16) . . ?
F4 P1 F2' 104.7(13) . . ?
F3 P1 F6 68.7(14) . . ?
F4' P1 F6 146.4(14) . . ?
F1' P1 F6 124.2(14) . . ?
F4 P1 F6 167.6(14) . . ?
F2' P1 F6 67.3(12) . . ?
F3 P1 F1 91.8(11) . . ?
F4' P1 F1 106.9(13) . . ?
F1' P1 F1 38.9(9) . . ?
F4 P1 F1 88.2(10) . . ?
F2' P1 F1 158.4(13) . . ?
F6 P1 F1 96.8(10) . . ?
F3 P1 F5' 117.0(16) . . ?
F4' P1 F5' 107.3(14) . . ?
F1' P1 F5' 89.3(11) . . ?
F4 P1 F5' 143.0(14) . . ?
F2' P1 F5' 91.2(10) . . ?
F6 P1 F5' 48.9(8) . . ?
F1 P1 F5' 88.4(6) . . ?
F3 P1 F2 96.6(12) . . ?
F4' P1 F2 64.0(11) . . ?
F1' P1 F2 131.6(15) . . ?
F4 P1 F2 85.9(10) . . ?
F2' P1 F2 31.1(10) . . ?
F6 P1 F2 90.5(10) . . ?
F1 P1 F2 170.5(11) . . ?
F5' P1 F2 91.8(8) . . ?
F3 P1 F3' 42.8(11) . . ?
F4' P1 F3' 93.1(11) . . ?
F1' P1 F3' 101.0(12) . . ?
F4 P1 F3' 57.2(10) . . ?
F2' P1 F3' 84.3(10) . . ?
F6 P1 F3' 111.4(12) . . ?
F1 P1 F3' 88.6(7) . . ?
F5' P1 F3' 159.4(12) . . ?
F2 P1 F3' 94.5(9) . . ?
F3 P1 F5 158.3(15) . . ?
F4' P1 F5 65.6(12) . . ?
F1' P1 F5 68.8(12) . . ?
F4 P1 F5 101.2(13) . . ?
F2' P1 F5 100.4(11) . . ?
F6 P1 F5 89.8(10) . . ?
F1 P1 F5 93.8(9) . . ?
F5' P1 F5 42.3(8) . . ?
F2 P1 F5 80.1(11) . . ?
F3' P1 F5 158.2(10) . . ?
F3 P1 F6' 56.4(11) . . ?
F4' P1 F6' 152.0(16) . . ?
F1' P1 F6' 84.5(12) . . ?
F4 P1 F6' 120.0(14) . . ?
F2' P1 F6' 112.7(16) . . ?
F6 P1 F6' 58.5(10) . . ?
F1 P1 F6' 45.9(9) . . ?
F5' P1 F6' 81.9(10) . . ?
F2 P1 F6' 143.5(14) . . ?
F3' P1 F6' 81.4(9) . . ?
F5 P1 F6' 115.3(11) . . ?
F9' P2 F8' 89.3(15) . . ?
F9' P2 F12' 97.2(16) . . ?
F8' P2 F12' 92.6(14) . . ?
F9' P2 F11 150.8(16) . . ?
F8' P2 F11 84.6(12) . . ?
F12' P2 F11 54.8(10) . . ?
F9' P2 F7 77.7(13) . . ?
F8' P2 F7 147.9(14) . . ?
F12' P2 F7 60.8(10) . . ?
F11 P2 F7 92.7(12) . . ?
F9' P2 F10 113.6(14) . . ?
F8' P2 F10 118.3(13) . . ?
F12' P2 F10 135.2(12) . . ?
F11 P2 F10 94.2(11) . . ?
F7 P2 F10 93.7(10) . . ?
F9' P2 F11' 170.1(14) . . ?
F8' P2 F11' 99.2(13) . . ?
F12' P2 F11' 87.4(11) . . ?
F11 P2 F11' 36.5(9) . . ?
F7 P2 F11' 97.2(10) . . ?
F10 P2 F11' 57.9(9) . . ?
F9' P2 F8 100.1(13) . . ?
F8' P2 F8 30.6(11) . . ?
F12' P2 F8 119.1(12) . . ?
F11 P2 F8 88.9(12) . . ?
F7 P2 F8 177.7(10) . . ?
F10 P2 F8 87.8(8) . . ?
F11' P2 F8 85.1(9) . . ?
F9' P2 F10' 88.4(14) . . ?
F8' P2 F10' 95.4(13) . . ?
F12' P2 F10' 170.3(14) . . ?
F11 P2 F10' 120.5(15) . . ?
F7 P2 F10' 113.2(13) . . ?
F10 P2 F10' 35.3(9) . . ?
F11' P2 F10' 85.9(13) . . ?
F8 P2 F10' 67.3(11) . . ?
F9' P2 F12 60.1(11) . . ?
F8' P2 F12 61.2(11) . . ?
F12' P2 F12 50.5(9) . . ?
F11 P2 F12 92.3(12) . . ?
F7 P2 F12 87.0(11) . . ?
F10 P2 F12 173.3(11) . . ?
F11' P2 F12 128.6(11) . . ?
F8 P2 F12 91.2(9) . . ?
F10' P2 F12 138.8(12) . . ?
F9' P2 F9 29.7(13) . . ?
F8' P2 F9 93.3(11) . . ?
F12' P2 F9 126.3(13) . . ?
F11 P2 F9 177.8(10) . . ?
F7 P2 F9 89.6(10) . . ?
F10 P2 F9 85.9(10) . . ?
F11' P2 F9 143.5(11) . . ?
F8 P2 F9 88.9(9) . . ?
F10' P2 F9 58.8(11) . . ?
F12 P2 F9 87.5(9) . . ?
F9' P2 F7' 87.3(13) . . ?
F8' P2 F7' 176.5(13) . . ?
F12' P2 F7' 87.2(10) . . ?
F11 P2 F7' 98.1(10) . . ?
F7 P2 F7' 30.2(8) . . ?
F10 P2 F7' 63.7(8) . . ?
F11' P2 F7' 84.2(10) . . ?
F8 P2 F7' 151.1(10) . . ?
F10' P2 F7' 85.1(12) . . ?
F12 P2 F7' 116.3(10) . . ?
F9 P2 F7' 84.0(8) . . ?
N2 C1 N1 103.9(6) . . ?
N2 C1 Pd1 139.7(6) . . ?
N1 C1 Pd1 116.3(5) . . ?
C3 C2 N2 107.2(8) . . ?
C2 C3 N1 106.1(8) . . ?
N1 C4 C5 110.5(6) . 3_766 ?
N3 C5 C6 123.1(8) . . ?
N3 C5 C4 115.9(7) . 3_766 ?
C6 C5 C4 121.0(8) . 3_766 ?
C7 C6 C5 118.4(9) . . ?
C6 C7 C8 121.4(9) . . ?
C7 C8 C12 126.4(9) . . ?
C7 C8 C9 117.4(9) . . ?
C12 C8 C9 116.2(9) . . ?
N4 C9 N3 115.7(7) . . ?
N4 C9 C8 123.7(8) . . ?
N3 C9 C8 120.6(8) . . ?
N4 C10 C11 122.7(9) . . ?
N4 C10 C13 116.8(9) . . ?
C11 C10 C13 120.5(9) . . ?
C12 C11 C10 120.2(10) . . ?
C11 C12 C8 119.5(9) . . ?
N2 C14 C15 111.8(7) . . ?
C16 C15 C14 113.8(8) . . ?
C15 C16 C17 112.9(11) . . ?
N5 C18 N6 105.4(6) . . ?
N5 C18 Pd2 116.5(6) . . ?
N6 C18 Pd2 138.0(6) . . ?
C20 C19 N6 107.7(8) . . ?
C19 C20 N5 106.7(8) . . ?
N5 C21 C22 109.3(6) . 3_666 ?
N7 C22 C23 121.4(8) . . ?
N7 C22 C21 116.6(7) . 3_666 ?
C23 C22 C21 121.9(8) . 3_666 ?
C24 C23 C22 119.3(9) . . ?
C23 C24 C25 121.2(9) . . ?
C24 C25 C29 126.2(9) . . ?
C24 C25 C26 117.2(9) . . ?
C29 C25 C26 116.5(9) . . ?
N8 C26 N7 115.3(8) . . ?
N8 C26 C25 123.8(8) . . ?
N7 C26 C25 120.8(8) . . ?
N8 C27 C28 122.0(9) . . ?
N8 C27 C30 117.4(9) . . ?
C28 C27 C30 120.6(9) . . ?
C29 C28 C27 120.4(10) . . ?
C28 C29 C25 119.1(9) . . ?
N6 C31 C32 131.5(12) . . ?
C32 C33 C34 107.6(15) . . ?
C33 C32 C31 109.7(16) . . ?
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 2.008(7) . ?
Pd1 C1 2.008(7) 3_766 ?
Pd1 N3 2.037(6) 3_766 ?
Pd1 N3 2.037(6) . ?
Pd2 C18 2.038(7) 3_666 ?
Pd2 C18 2.038(7) . ?
Pd2 N7 2.046(6) 3_666 ?
Pd2 N7 2.046(6) . ?
F1 P1 1.560(11) . ?
F2 P1 1.567(18) . ?
F3 P1 1.49(2) . ?
F4 P1 1.515(14) . ?
F5 P1 1.580(14) . ?
F6 P1 1.544(14) . ?
F7 P2 1.540(19) . ?
F8 P2 1.605(15) . ?
F9 P2 1.645(16) . ?
F10 P2 1.557(15) . ?
F11 P2 1.538(18) . ?
F12 P2 1.610(14) . ?
F1' P1 1.51(2) . ?
F2' P1 1.544(19) . ?
F3' P1 1.579(11) . ?
F4' P1 1.509(19) . ?
F5' P1 1.564(13) . ?
F6' P1 1.586(16) . ?
F7' P2 1.664(17) . ?
F8' P2 1.48(2) . ?
F9' P2 1.47(2) . ?
F10' P2 1.61(2) . ?
F11' P2 1.584(17) . ?
F12' P2 1.532(18) . ?
N1 C1 1.359(9) . ?
N1 C3 1.377(10) . ?
N1 C4 1.474(9) . ?
N2 C1 1.338(9) . ?
N2 C2 1.386(10) . ?
N2 C14 1.471(9) . ?
N3 C5 1.332(9) . ?
N3 C9 1.375(9) . ?
N4 C10 1.326(10) . ?
N4 C9 1.338(9) . ?
N5 C18 1.337(9) . ?
N5 C20 1.379(10) . ?
N5 C21 1.466(10) . ?
N6 C18 1.343(9) . ?
N6 C19 1.370(10) . ?
N6 C31 1.459(11) . ?
N7 C22 1.329(9) . ?
N7 C26 1.372(10) . ?
N8 C27 1.327(10) . ?
N8 C26 1.336(10) . ?
C2 C3 1.334(11) . ?
C4 C5 1.502(11) 3_766 ?
C5 C6 1.389(11) . ?
C5 C4 1.502(11) 3_766 ?
C6 C7 1.364(13) . ?
C7 C8 1.389(12) . ?
C8 C12 1.413(13) . ?
C8 C9 1.426(11) . ?
C10 C11 1.406(13) . ?
C10 C13 1.488(12) . ?
C11 C12 1.339(14) . ?
C14 C15 1.514(11) . ?
C15 C16 1.482(11) . ?
C16 C17 1.497(13) . ?
C19 C20 1.320(12) . ?
C21 C22 1.510(11) 3_666 ?
C22 C23 1.404(11) . ?
C22 C21 1.510(11) 3_666 ?
C23 C24 1.353(12) . ?
C24 C25 1.391(12) . ?
C25 C29 1.416(12) . ?
C25 C26 1.419(11) . ?
C27 C28 1.413(12) . ?
C27 C30 1.489(13) . ?
C28 C29 1.346(13) . ?
C31 C32 1.528(16) . ?
C33 C32 1.447(16) . ?
C33 C34 1.552(14) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Pd1 N3 C5 -129.9(6) . . . . ?
C1 Pd1 N3 C5 50.1(6) 3_766 . . . ?
N3 Pd1 N3 C5 157(100) 3_766 . . . ?
C1 Pd1 N3 C9 48.7(5) . . . . ?
C1 Pd1 N3 C9 -131.3(5) 3_766 . . . ?
N3 Pd1 N3 C9 -24(100) 3_766 . . . ?
C18 Pd2 N7 C22 51.1(6) 3_666 . . . ?
C18 Pd2 N7 C22 -128.9(6) . . . . ?
N7 Pd2 N7 C22 176(100) 3_666 . . . ?
C18 Pd2 N7 C26 -129.4(6) 3_666 . . . ?
C18 Pd2 N7 C26 50.6(6) . . . . ?
N7 Pd2 N7 C26 -5(100) 3_666 . . . ?
C2 N2 C1 N1 0.6(8) . . . . ?
C14 N2 C1 N1 -177.8(7) . . . . ?
C2 N2 C1 Pd1 -175.4(7) . . . . ?
C14 N2 C1 Pd1 6.2(12) . . . . ?
C3 N1 C1 N2 0.1(8) . . . . ?
C4 N1 C1 N2 176.9(6) . . . . ?
C3 N1 C1 Pd1 177.2(5) . . . . ?
C4 N1 C1 Pd1 -6.0(9) . . . . ?
C1 Pd1 C1 N2 81(100) 3_766 . . . ?
N3 Pd1 C1 N2 -136.3(9) 3_766 . . . ?
N3 Pd1 C1 N2 43.7(9) . . . . ?
C1 Pd1 C1 N1 -94(100) 3_766 . . . ?
N3 Pd1 C1 N1 48.0(5) 3_766 . . . ?
N3 Pd1 C1 N1 -132.0(5) . . . . ?
C1 N2 C2 C3 -1.1(9) . . . . ?
C14 N2 C2 C3 177.3(7) . . . . ?
N2 C2 C3 N1 1.1(9) . . . . ?
C1 N1 C3 C2 -0.8(9) . . . . ?
C4 N1 C3 C2 -177.3(7) . . . . ?
C1 N1 C4 C5 -55.6(9) . . . 3_766 ?
C3 N1 C4 C5 120.6(8) . . . 3_766 ?
C9 N3 C5 C6 -3.4(11) . . . . ?
Pd1 N3 C5 C6 175.2(6) . . . . ?
C9 N3 C5 C4 174.9(6) . . . 3_766 ?
Pd1 N3 C5 C4 -6.5(9) . . . 3_766 ?
N3 C5 C6 C7 2.3(13) . . . . ?
C4 C5 C6 C7 -175.8(8) 3_766 . . . ?
C5 C6 C7 C8 -0.7(14) . . . . ?
C6 C7 C8 C12 -178.9(9) . . . . ?
C6 C7 C8 C9 0.2(13) . . . . ?
C10 N4 C9 N3 -178.7(6) . . . . ?
C10 N4 C9 C8 2.1(11) . . . . ?
C5 N3 C9 N4 -176.4(6) . . . . ?
Pd1 N3 C9 N4 5.0(8) . . . . ?
C5 N3 C9 C8 2.8(10) . . . . ?
Pd1 N3 C9 C8 -175.8(5) . . . . ?
C7 C8 C9 N4 177.8(7) . . . . ?
C12 C8 C9 N4 -2.9(12) . . . . ?
C7 C8 C9 N3 -1.3(11) . . . . ?
C12 C8 C9 N3 178.0(7) . . . . ?
C9 N4 C10 C11 0.3(12) . . . . ?
C9 N4 C10 C13 -179.0(7) . . . . ?
N4 C10 C11 C12 -1.9(14) . . . . ?
C13 C10 C11 C12 177.4(9) . . . . ?
C10 C11 C12 C8 1.0(14) . . . . ?
C7 C8 C12 C11 -179.6(9) . . . . ?
C9 C8 C12 C11 1.2(13) . . . . ?
C1 N2 C14 C15 -117.8(8) . . . . ?
C2 N2 C14 C15 64.1(10) . . . . ?
N2 C14 C15 C16 177.6(9) . . . . ?
C14 C15 C16 C17 -177.9(11) . . . . ?
C20 N5 C18 N6 -0.4(9) . . . . ?
C21 N5 C18 N6 175.9(6) . . . . ?
C20 N5 C18 Pd2 -177.7(5) . . . . ?
C21 N5 C18 Pd2 -1.5(9) . . . . ?
C19 N6 C18 N5 1.1(9) . . . . ?
C31 N6 C18 N5 -176.8(8) . . . . ?
C19 N6 C18 Pd2 177.5(6) . . . . ?
C31 N6 C18 Pd2 -0.4(13) . . . . ?
C18 Pd2 C18 N5 13(100) 3_666 . . . ?
N7 Pd2 C18 N5 46.1(6) 3_666 . . . ?
N7 Pd2 C18 N5 -133.9(6) . . . . ?
C18 Pd2 C18 N6 -163(100) 3_666 . . . ?
N7 Pd2 C18 N6 -130.0(8) 3_666 . . . ?
N7 Pd2 C18 N6 50.0(8) . . . . ?
C18 N6 C19 C20 -1.4(10) . . . . ?
C31 N6 C19 C20 176.5(8) . . . . ?
N6 C19 C20 N5 1.1(10) . . . . ?
C18 N5 C20 C19 -0.5(10) . . . . ?
C21 N5 C20 C19 -176.4(8) . . . . ?
C18 N5 C21 C22 -58.8(9) . . . 3_666 ?
C20 N5 C21 C22 116.7(8) . . . 3_666 ?
C26 N7 C22 C23 -4.4(11) . . . . ?
Pd2 N7 C22 C23 175.1(5) . . . . ?
C26 N7 C22 C21 171.5(6) . . . 3_666 ?
Pd2 N7 C22 C21 -9.0(9) . . . 3_666 ?
N7 C22 C23 C24 1.0(12) . . . . ?
C21 C22 C23 C24 -174.7(8) 3_666 . . . ?
C22 C23 C24 C25 3.0(13) . . . . ?
C23 C24 C25 C29 178.5(8) . . . . ?
C23 C24 C25 C26 -3.3(13) . . . . ?
C27 N8 C26 N7 -178.4(6) . . . . ?
C27 N8 C26 C25 1.0(12) . . . . ?
C22 N7 C26 N8 -176.7(7) . . . . ?
Pd2 N7 C26 N8 3.8(9) . . . . ?
C22 N7 C26 C25 3.9(11) . . . . ?
Pd2 N7 C26 C25 -175.6(5) . . . . ?
C24 C25 C26 N8 -179.4(8) . . . . ?
C29 C25 C26 N8 -1.1(12) . . . . ?
C24 C25 C26 N7 -0.1(11) . . . . ?
C29 C25 C26 N7 178.3(7) . . . . ?
C26 N8 C27 C28 0.0(12) . . . . ?
C26 N8 C27 C30 179.2(8) . . . . ?
N8 C27 C28 C29 -1.0(14) . . . . ?
C30 C27 C28 C29 179.9(9) . . . . ?
C27 C28 C29 C25 0.8(14) . . . . ?
C24 C25 C29 C28 178.3(9) . . . . ?
C26 C25 C29 C28 0.1(13) . . . . ?
C18 N6 C31 C32 -112.4(15) . . . . ?
C19 N6 C31 C32 70.0(18) . . . . ?
C34 C33 C32 C31 177.4(13) . . . . ?
N6 C31 C32 C33 -4(3) . . . . ?
