#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:17:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179718 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/20/7002054.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_7002054
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            'C20 H22 F12 N10 P2 Pd'
_chemical_formula_weight         798.82
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                111.148(2)
_cell_angle_beta                 101.0820(10)
_cell_angle_gamma                107.4680(10)
_cell_formula_units_Z            2
_cell_length_a                   11.0400(10)
_cell_length_b                   12.9230(13)
_cell_length_c                   13.5160(16)
_cell_measurement_temperature    298(2)
_cell_volume                     1614.7(3)
_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 0.983
_diffrn_measured_fraction_theta_max 0.983
_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  0.0175
_diffrn_reflns_av_sigmaI/netI    0.0493
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8405
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.773
_exptl_absorpt_correction_T_max  0.8608
_exptl_absorpt_correction_T_min  0.8244
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.254
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         5582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.142
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0595P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0981
_refine_ls_wR_factor_ref         0.1024
_reflns_number_gt                4224
_reflns_number_total             5582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903285a.txt
_cod_data_source_block           080606e
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_sg_symbol_H-M      P-1
_cod_database_code               7002054
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.36389(3) 0.76095(3) 0.65358(2) 0.04947(13) Uani 1 1 d . . .
F1 F -0.0729(4) 0.1134(3) 0.7893(4) 0.1371(13) Uani 1 1 d . A .
F2 F 0.0786(3) -0.0608(3) 0.7463(3) 0.1054(10) Uani 1 1 d . A .
F3 F -0.1201(13) -0.0763(10) 0.7593(11) 0.115(4) Uani 0.59(3) 1 d P A 1
F4 F -0.0585(17) -0.0299(16) 0.6368(10) 0.162(6) Uani 0.59(3) 1 d P A 1
F5 F 0.1155(19) 0.1278(9) 0.760(2) 0.139(6) Uani 0.59(3) 1 d P A 1
F6 F 0.0571(14) 0.0852(17) 0.8927(8) 0.131(5) Uani 0.59(3) 1 d P A 1
F7 F 0.6207(6) 0.3821(5) 0.7958(4) 0.1812(19) Uani 1 1 d . B .
F8 F 0.4910(5) 0.3204(5) 0.5457(4) 0.1778(19) Uani 1 1 d . B .
F9 F 0.4833(19) 0.4248(15) 0.7164(13) 0.187(7) Uani 0.58(2) 1 d P B 1
F10 F 0.4593(15) 0.2416(10) 0.6777(12) 0.141(4) Uani 0.58(2) 1 d P B 1
F11 F 0.6424(18) 0.2748(19) 0.633(2) 0.151(6) Uani 0.58(2) 1 d P B 1
F12 F 0.660(2) 0.4571(10) 0.6716(13) 0.224(9) Uani 0.58(2) 1 d P B 1
F3' F -0.1355(15) -0.073(2) 0.726(3) 0.177(12) Uani 0.41(3) 1 d P A 2
F4' F -0.013(3) 0.019(3) 0.652(2) 0.161(11) Uani 0.41(3) 1 d P A 2
F5' F 0.1545(14) 0.1202(19) 0.8266(18) 0.138(7) Uani 0.41(3) 1 d P A 2
F6' F 0.023(2) 0.029(2) 0.8946(17) 0.131(7) Uani 0.41(3) 1 d P A 2
F9' F 0.5097(17) 0.4645(12) 0.7115(13) 0.112(6) Uani 0.42(2) 1 d P B 2
F10' F 0.6935(13) 0.429(2) 0.6899(18) 0.192(11) Uani 0.42(2) 1 d P B 2
F11' F 0.576(4) 0.234(3) 0.618(3) 0.182(13) Uani 0.42(2) 1 d P B 2
F12' F 0.3982(19) 0.273(2) 0.6385(18) 0.194(10) Uani 0.42(2) 1 d P B 2
N1 N 0.1313(3) 0.6519(3) 0.4652(3) 0.0651(9) Uani 1 1 d . . .
N2 N 0.1776(3) 0.8412(3) 0.5187(3) 0.0600(9) Uani 1 1 d . . .
N3 N 0.2631(3) 0.5770(3) 0.5438(2) 0.0518(8) Uani 1 1 d . . .
N4 N 0.0659(4) 0.4435(4) 0.3843(3) 0.0855(12) Uani 1 1 d . . .
N5 N 0.4152(3) 0.9912(3) 0.8486(2) 0.0490(8) Uani 1 1 d . . .
N6 N 0.5369(3) 1.0258(3) 0.7492(3) 0.0568(8) Uani 1 1 d . . .
N7 N 0.2608(3) 0.8126(3) 0.8319(3) 0.0571(9) Uani 1 1 d . . .
N8 N 0.3090(4) 1.0030(3) 0.9820(3) 0.0586(9) Uani 1 1 d . . .
N9 N 0.5190(4) 0.7430(3) 0.7487(3) 0.0643(10) Uani 1 1 d . . .
P1 P 0.00357(12) 0.02642(11) 0.76750(11) 0.0669(3) Uani 1 1 d . . .
P2 P 0.5520(2) 0.34822(14) 0.67064(13) 0.0910(5) Uani 1 1 d . . .
C1 C 0.2193(4) 0.7651(4) 0.5454(3) 0.0503(9) Uani 1 1 d . . .
C2 C 0.0647(5) 0.7755(5) 0.4213(4) 0.0870(16) Uani 1 1 d . . .
H2 H 0.0175 0.8084 0.3859 0.104 Uiso 1 1 calc R . .
C3 C 0.0357(5) 0.6587(5) 0.3875(4) 0.0886(16) Uani 1 1 d . . .
H3 H -0.0344 0.5943 0.3245 0.106 Uiso 1 1 calc R . .
C4 C 0.1519(4) 0.5505(4) 0.4631(3) 0.0617(11) Uani 1 1 d . . .
C5 C 0.0960(6) 0.3518(5) 0.3872(5) 0.0991(18) Uani 1 1 d . . .
H5 H 0.0368 0.2732 0.3348 0.119 Uiso 1 1 calc R . .
C6 C 0.2089(5) 0.3675(4) 0.4630(4) 0.0851(15) Uani 1 1 d . . .
H6 H 0.2296 0.3022 0.4606 0.102 Uiso 1 1 calc R . .
C7 C 0.2907(5) 0.4834(4) 0.5429(4) 0.0693(12) Uani 1 1 d . . .
H7 H 0.3670 0.4970 0.5976 0.083 Uiso 1 1 calc R . .
C8 C 0.2422(4) 0.9746(4) 0.5755(4) 0.0653(11) Uani 1 1 d . . .
H8A H 0.2804 1.0023 0.6551 0.098 Uiso 1 1 calc R . .
H8B H 0.1762 1.0064 0.5614 0.098 Uiso 1 1 calc R . .
H8C H 0.3123 1.0019 0.5469 0.098 Uiso 1 1 calc R . .
C9 C 0.4446(4) 0.9378(3) 0.7549(3) 0.0467(9) Uani 1 1 d . . .
C10 C 0.5654(5) 1.1350(4) 0.8382(4) 0.0712(13) Uani 1 1 d . . .
H10 H 0.6275 1.2101 0.8523 0.085 Uiso 1 1 calc R . .
C11 C 0.4919(5) 1.1163(4) 0.8989(4) 0.0644(11) Uani 1 1 d . . .
H11 H 0.4904 1.1745 0.9633 0.077 Uiso 1 1 calc R . .
C12 C 0.3213(4) 0.9316(3) 0.8895(3) 0.0486(9) Uani 1 1 d . . .
C13 C 0.2202(5) 0.9481(5) 1.0172(4) 0.0736(13) Uani 1 1 d . . .
H13 H 0.2058 0.9943 1.0811 0.088 Uiso 1 1 calc R . .
C14 C 0.1468(5) 0.8246(5) 0.9637(4) 0.0756(13) Uani 1 1 d . . .
H14 H 0.0828 0.7868 0.9892 0.091 Uiso 1 1 calc R . .
C15 C 0.1730(5) 0.7600(4) 0.8708(4) 0.0665(12) Uani 1 1 d . . .
H15 H 0.1270 0.6761 0.8339 0.080 Uiso 1 1 calc R . .
C16 C 0.5978(5) 1.0079(5) 0.6608(5) 0.0832(15) Uani 1 1 d . . .
H16A H 0.6938 1.0375 0.6943 0.125 Uiso 1 1 calc R . .
H16B H 0.5777 1.0514 0.6200 0.125 Uiso 1 1 calc R . .
H16C H 0.5619 0.9230 0.6101 0.125 Uiso 1 1 calc R . .
C17 C 0.6067(5) 0.7369(4) 0.7984(4) 0.0715(13) Uani 1 1 d . . .
C18 C 0.7252(6) 0.7320(5) 0.8652(5) 0.117(2) Uani 1 1 d . . .
H18A H 0.7903 0.7331 0.8272 0.176 Uiso 1 1 calc R . .
H18B H 0.6979 0.6589 0.8740 0.176 Uiso 1 1 calc R . .
H18C H 0.7647 0.8009 0.9381 0.176 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 C9 95.44(15) . . ?
C1 Pd1 N9 172.64(14) . . ?
C9 Pd1 N9 89.64(14) . . ?
C1 Pd1 N3 80.11(14) . . ?
C9 Pd1 N3 174.92(13) . . ?
N9 Pd1 N3 95.02(12) . . ?
C1 Pd1 N7 96.31(13) . . ?
C9 Pd1 N7 69.17(13) . . ?
N9 Pd1 N7 90.47(12) . . ?
N3 Pd1 N7 108.69(11) . . ?
C1 N1 C3 110.5(4) . . ?
C1 N1 C4 120.5(3) . . ?
C3 N1 C4 128.7(4) . . ?
C1 N2 C2 109.5(4) . . ?
C1 N2 C8 127.3(3) . . ?
C2 N2 C8 123.1(4) . . ?
C7 N3 C4 116.0(4) . . ?
C7 N3 Pd1 130.5(3) . . ?
C4 N3 Pd1 113.5(3) . . ?
C4 N4 C5 114.4(4) . . ?
C9 N5 C11 108.8(4) . . ?
C9 N5 C12 126.3(3) . . ?
C11 N5 C12 124.9(4) . . ?
C9 N6 C10 109.6(4) . . ?
C9 N6 C16 124.2(4) . . ?
C10 N6 C16 126.2(4) . . ?
C15 N7 C12 114.5(4) . . ?
C15 N7 Pd1 141.7(3) . . ?
C12 N7 Pd1 103.7(3) . . ?
C13 N8 C12 114.9(4) . . ?
C17 N9 Pd1 176.6(4) . . ?
F3' P1 F4' 91.4(13) . . ?
F3' P1 F6 109.6(11) . . ?
F4' P1 F6 156.2(12) . . ?
F3' P1 F3 17.6(13) . . ?
F4' P1 F3 108.2(14) . . ?
F6 P1 F3 94.0(7) . . ?
F3' P1 F5 154.2(11) . . ?
F4' P1 F5 64.2(10) . . ?
F6 P1 F5 93.1(7) . . ?
F3 P1 F5 171.8(9) . . ?
F3' P1 F4 69.7(12) . . ?
F4' P1 F4 22.8(15) . . ?
F6 P1 F4 176.0(8) . . ?
F3 P1 F4 85.9(7) . . ?
F5 P1 F4 86.7(9) . . ?
F3' P1 F5' 169.2(11) . . ?
F4' P1 F5' 97.8(11) . . ?
F6 P1 F5' 62.7(8) . . ?
F3 P1 F5' 151.8(10) . . ?
F5 P1 F5' 36.3(5) . . ?
F4 P1 F5' 118.5(9) . . ?
F3' P1 F2 95.2(9) . . ?
F4' P1 F2 91.2(5) . . ?
F6 P1 F2 97.7(6) . . ?
F3 P1 F2 89.4(5) . . ?
F5 P1 F2 93.6(5) . . ?
F4 P1 F2 86.3(6) . . ?
F5' P1 F2 79.1(8) . . ?
F3' P1 F1 84.4(9) . . ?
F4' P1 F1 89.2(5) . . ?
F6 P1 F1 82.1(6) . . ?
F3 P1 F1 90.1(5) . . ?
F5 P1 F1 87.0(5) . . ?
F4 P1 F1 93.9(6) . . ?
F5' P1 F1 101.2(8) . . ?
F2 P1 F1 179.4(2) . . ?
F3' P1 F6' 87.7(11) . . ?
F4' P1 F6' 177.6(10) . . ?
F6 P1 F6' 25.7(8) . . ?
F3 P1 F6' 70.7(8) . . ?
F5 P1 F6' 117.0(8) . . ?
F4 P1 F6' 155.6(9) . . ?
F5' P1 F6' 82.9(8) . . ?
F2 P1 F6' 86.6(7) . . ?
F1 P1 F6' 93.0(7) . . ?
F9 P2 F10 93.4(7) . . ?
F9 P2 F10' 108.4(10) . . ?
F10 P2 F10' 148.8(9) . . ?
F9 P2 F11' 159.1(13) . . ?
F10 P2 F11' 66.6(13) . . ?
F10' P2 F11' 92.4(13) . . ?
F9 P2 F12 89.8(8) . . ?
F10 P2 F12 173.9(8) . . ?
F10' P2 F12 25.3(10) . . ?
F11' P2 F12 110.7(13) . . ?
F9 P2 F7 84.0(6) . . ?
F10 P2 F7 80.7(6) . . ?
F10' P2 F7 79.8(9) . . ?
F11' P2 F7 97.9(15) . . ?
F12 P2 F7 94.5(7) . . ?
F9 P2 F8 96.4(6) . . ?
F10 P2 F8 102.7(6) . . ?
F10' P2 F8 96.8(9) . . ?
F11' P2 F8 82.9(15) . . ?
F12 P2 F8 82.1(7) . . ?
F7 P2 F8 176.5(3) . . ?
F9 P2 F12' 68.2(11) . . ?
F10 P2 F12' 39.6(10) . . ?
F10' P2 F12' 171.3(13) . . ?
F11' P2 F12' 91.5(12) . . ?
F12 P2 F12' 146.5(12) . . ?
F7 P2 F12' 107.4(10) . . ?
F8 P2 F12' 76.0(10) . . ?
F9 P2 F11 173.3(11) . . ?
F10 P2 F11 89.4(8) . . ?
F10' P2 F11 66.7(10) . . ?
F11' P2 F11 25.8(14) . . ?
F12 P2 F11 86.8(9) . . ?
F7 P2 F11 90.5(11) . . ?
F8 P2 F11 88.8(11) . . ?
F12' P2 F11 117.3(11) . . ?
F9 P2 F9' 19.0(9) . . ?
F10 P2 F9' 112.3(8) . . ?
F10' P2 F9' 91.6(10) . . ?
F11' P2 F9' 172.2(15) . . ?
F12 P2 F9' 71.2(8) . . ?
F7 P2 F9' 89.4(6) . . ?
F8 P2 F9' 90.0(6) . . ?
F12' P2 F9' 83.6(12) . . ?
F11 P2 F9' 158.0(9) . . ?
N2 C1 N1 105.5(3) . . ?
N2 C1 Pd1 142.2(3) . . ?
N1 C1 Pd1 112.2(3) . . ?
C3 C2 N2 108.7(4) . . ?
C3 C2 H2 125.7 . . ?
N2 C2 H2 125.7 . . ?
C2 C3 N1 105.8(4) . . ?
C2 C3 H3 127.1 . . ?
N1 C3 H3 127.1 . . ?
N4 C4 N3 127.8(4) . . ?
N4 C4 N1 118.7(4) . . ?
N3 C4 N1 113.5(3) . . ?
N4 C5 C6 123.3(5) . . ?
N4 C5 H5 118.3 . . ?
C6 C5 H5 118.3 . . ?
C5 C6 C7 117.2(5) . . ?
C5 C6 H6 121.4 . . ?
C7 C6 H6 121.4 . . ?
N3 C7 C6 121.2(4) . . ?
N3 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
N2 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N6 C9 N5 106.1(3) . . ?
N6 C9 Pd1 129.0(3) . . ?
N5 C9 Pd1 124.9(3) . . ?
C11 C10 N6 109.1(4) . . ?
C11 C10 H10 125.5 . . ?
N6 C10 H10 125.5 . . ?
C10 C11 N5 106.5(4) . . ?
C10 C11 H11 126.8 . . ?
N5 C11 H11 126.8 . . ?
N7 C12 N8 128.8(4) . . ?
N7 C12 N5 115.9(3) . . ?
N8 C12 N5 115.3(3) . . ?
N8 C13 C14 122.7(4) . . ?
N8 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
C15 C14 C13 116.6(5) . . ?
C15 C14 H14 121.7 . . ?
C13 C14 H14 121.7 . . ?
N7 C15 C14 122.4(4) . . ?
N7 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
N6 C16 H16A 109.5 . . ?
N6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N9 C17 C18 178.6(5) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
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 1.975(4) . ?
Pd1 C9 1.986(4) . ?
Pd1 N9 2.061(3) . ?
Pd1 N3 2.079(3) . ?
Pd1 N7 2.810(3) . ?
F1 P1 1.578(3) . ?
F2 P1 1.568(3) . ?
F3 P1 1.545(10) . ?
F4 P1 1.558(11) . ?
F5 P1 1.560(9) . ?
F6 P1 1.486(9) . ?
F7 P2 1.550(4) . ?
F8 P2 1.553(4) . ?
F9 P2 1.458(13) . ?
F10 P2 1.497(10) . ?
F11 P2 1.60(2) . ?
F12 P2 1.539(11) . ?
F3' P1 1.514(18) . ?
F4' P1 1.498(16) . ?
F5' P1 1.569(14) . ?
F6' P1 1.679(15) . ?
F9' P2 1.644(14) . ?
F10' P2 1.505(18) . ?
F11' P2 1.52(3) . ?
F12' P2 1.562(15) . ?
N1 C1 1.362(5) . ?
N1 C3 1.386(5) . ?
N1 C4 1.388(5) . ?
N2 C1 1.331(5) . ?
N2 C2 1.391(5) . ?
N2 C8 1.472(5) . ?
N3 C7 1.329(5) . ?
N3 C4 1.333(5) . ?
N4 C4 1.307(5) . ?
N4 C5 1.334(6) . ?
N5 C9 1.359(5) . ?
N5 C11 1.398(5) . ?
N5 C12 1.423(5) . ?
N6 C9 1.317(5) . ?
N6 C10 1.378(5) . ?
N6 C16 1.462(6) . ?
N7 C15 1.318(5) . ?
N7 C12 1.318(5) . ?
N8 C13 1.303(6) . ?
N8 C12 1.319(5) . ?
N9 C17 1.108(5) . ?
C2 C3 1.322(7) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C5 C6 1.361(7) . ?
C5 H5 0.9300 . ?
C6 C7 1.368(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 C11 1.292(6) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C13 C14 1.376(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.374(6) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.472(7) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
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 C7 177.3(4) . . . . ?
C9 Pd1 N3 C7 -153.6(15) . . . . ?
N9 Pd1 N3 C7 2.9(4) . . . . ?
N7 Pd1 N3 C7 -89.3(4) . . . . ?
C1 Pd1 N3 C4 -4.1(3) . . . . ?
C9 Pd1 N3 C4 25.0(17) . . . . ?
N9 Pd1 N3 C4 -178.5(3) . . . . ?
N7 Pd1 N3 C4 89.3(3) . . . . ?
C1 Pd1 N7 C15 83.6(5) . . . . ?
C9 Pd1 N7 C15 177.1(5) . . . . ?
N9 Pd1 N7 C15 -93.5(4) . . . . ?
N3 Pd1 N7 C15 2.0(5) . . . . ?
C1 Pd1 N7 C12 -92.4(3) . . . . ?
C9 Pd1 N7 C12 1.0(2) . . . . ?
N9 Pd1 N7 C12 90.5(3) . . . . ?
N3 Pd1 N7 C12 -174.1(2) . . . . ?
C1 Pd1 N9 C17 71(6) . . . . ?
C9 Pd1 N9 C17 -62(6) . . . . ?
N3 Pd1 N9 C17 120(6) . . . . ?
N7 Pd1 N9 C17 -132(6) . . . . ?
C2 N2 C1 N1 -0.7(5) . . . . ?
C8 N2 C1 N1 -176.6(4) . . . . ?
C2 N2 C1 Pd1 175.9(4) . . . . ?
C8 N2 C1 Pd1 -0.1(7) . . . . ?
C3 N1 C1 N2 0.9(5) . . . . ?
C4 N1 C1 N2 175.1(4) . . . . ?
C3 N1 C1 Pd1 -176.8(3) . . . . ?
C4 N1 C1 Pd1 -2.6(5) . . . . ?
C9 Pd1 C1 N2 9.5(5) . . . . ?
N9 Pd1 C1 N2 -123.9(11) . . . . ?
N3 Pd1 C1 N2 -173.0(5) . . . . ?
N7 Pd1 C1 N2 79.1(5) . . . . ?
C9 Pd1 C1 N1 -174.1(3) . . . . ?
N9 Pd1 C1 N1 52.5(13) . . . . ?
N3 Pd1 C1 N1 3.4(3) . . . . ?
N7 Pd1 C1 N1 -104.5(3) . . . . ?
C1 N2 C2 C3 0.2(6) . . . . ?
C8 N2 C2 C3 176.4(4) . . . . ?
N2 C2 C3 N1 0.3(6) . . . . ?
C1 N1 C3 C2 -0.8(6) . . . . ?
C4 N1 C3 C2 -174.3(5) . . . . ?
C5 N4 C4 N3 0.0(8) . . . . ?
C5 N4 C4 N1 178.3(5) . . . . ?
C7 N3 C4 N4 0.9(7) . . . . ?
Pd1 N3 C4 N4 -177.9(4) . . . . ?
C7 N3 C4 N1 -177.4(4) . . . . ?
Pd1 N3 C4 N1 3.8(5) . . . . ?
C1 N1 C4 N4 -179.4(4) . . . . ?
C3 N1 C4 N4 -6.4(8) . . . . ?
C1 N1 C4 N3 -0.9(6) . . . . ?
C3 N1 C4 N3 172.1(4) . . . . ?
C4 N4 C5 C6 -2.2(9) . . . . ?
N4 C5 C6 C7 3.3(9) . . . . ?
C4 N3 C7 C6 0.3(7) . . . . ?
Pd1 N3 C7 C6 178.9(4) . . . . ?
C5 C6 C7 N3 -2.3(8) . . . . ?
C10 N6 C9 N5 -0.6(4) . . . . ?
C16 N6 C9 N5 179.6(3) . . . . ?
C10 N6 C9 Pd1 -178.9(3) . . . . ?
C16 N6 C9 Pd1 1.3(6) . . . . ?
C11 N5 C9 N6 1.1(4) . . . . ?
C12 N5 C9 N6 -179.5(3) . . . . ?
C11 N5 C9 Pd1 179.5(3) . . . . ?
C12 N5 C9 Pd1 -1.1(5) . . . . ?
C1 Pd1 C9 N6 -87.3(3) . . . . ?
N9 Pd1 C9 N6 87.4(3) . . . . ?
N3 Pd1 C9 N6 -116.1(15) . . . . ?
N7 Pd1 C9 N6 178.0(4) . . . . ?
C1 Pd1 C9 N5 94.7(3) . . . . ?
N9 Pd1 C9 N5 -90.6(3) . . . . ?
N3 Pd1 C9 N5 65.9(17) . . . . ?
N7 Pd1 C9 N5 0.0(3) . . . . ?
C9 N6 C10 C11 -0.2(5) . . . . ?
C16 N6 C10 C11 179.6(4) . . . . ?
N6 C10 C11 N5 0.9(5) . . . . ?
C9 N5 C11 C10 -1.2(5) . . . . ?
C12 N5 C11 C10 179.4(4) . . . . ?
C15 N7 C12 N8 2.8(6) . . . . ?
Pd1 N7 C12 N8 -179.9(3) . . . . ?
C15 N7 C12 N5 -179.1(3) . . . . ?
Pd1 N7 C12 N5 -1.8(3) . . . . ?
C13 N8 C12 N7 -3.6(6) . . . . ?
C13 N8 C12 N5 178.3(3) . . . . ?
C9 N5 C12 N7 2.2(5) . . . . ?
C11 N5 C12 N7 -178.5(3) . . . . ?
C9 N5 C12 N8 -179.4(3) . . . . ?
C11 N5 C12 N8 -0.1(5) . . . . ?
C12 N8 C13 C14 1.4(7) . . . . ?
N8 C13 C14 C15 1.0(7) . . . . ?
C12 N7 C15 C14 0.1(6) . . . . ?
Pd1 N7 C15 C14 -175.6(3) . . . . ?
C13 C14 C15 N7 -1.8(7) . . . . ?
Pd1 N9 C17 C18 36(27) . . . . ?
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
1 0.077 0.500 1.000 307.8 53.4
