#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:44:31 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180153 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/49/7104969.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_7104969
loop_
_publ_author_name
'Walter, Marc D'
'White, Peter S'
'Brookhart, Maurice'
_publ_section_title
;
 Gamma-agostic interactions stabilize the propagating species in the
 vinyl addition polymerization of norbornene.
;
_journal_issue                   42
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6361
_journal_page_last               6363
_journal_paper_doi               10.1039/b916457j
_journal_year                    2009
_chemical_formula_moiety         'C32 H12 B F24, C21 H39 N2 Pd'
_chemical_formula_sum            'C53 H51 B F24 N2 Pd'
_chemical_formula_weight         1289.17
_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                 109.9810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.9847(3)
_cell_length_b                   31.1704(6)
_cell_length_c                   17.3760(5)
_cell_measurement_reflns_used    9363
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      70.75
_cell_measurement_theta_min      2.84
_cell_volume                     6609.4(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            81207
_diffrn_reflns_theta_full        71.67
_diffrn_reflns_theta_max         71.67
_diffrn_reflns_theta_min         2.84
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.167
_exptl_absorpt_correction_T_max  0.5048
_exptl_absorpt_correction_T_min  0.4500
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2600
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;
;
_refine_diff_density_max         1.540
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         12241
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0634
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0898P)²+16.8136P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1670
_reflns_number_gt                11021
_reflns_number_total             12241
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b916457j.txt
_cod_data_source_block           c09205
_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_sg_symbol_H-M      'P2(1)/c '
_cod_database_code               7104969
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
C1 C 0.7946(4) 0.35404(19) 0.2382(3) 0.0508(13) Uani 1 1 d . . .
H1A H 0.7739 0.3636 0.2846 0.076 Uiso 1 1 calc R . .
H1B H 0.7602 0.3263 0.2186 0.076 Uiso 1 1 calc R . .
H1C H 0.7698 0.3752 0.1939 0.076 Uiso 1 1 calc R . .
C2 C 0.9478(4) 0.31412(16) 0.3237(3) 0.0457(11) Uani 1 1 d . . .
H2A H 0.9238 0.3202 0.3703 0.069 Uiso 1 1 calc R . .
H2B H 1.0278 0.3113 0.3430 0.069 Uiso 1 1 calc R . .
H2C H 0.9143 0.2873 0.2974 0.069 Uiso 1 1 calc R . .
C3 C 0.9666(4) 0.39046(15) 0.3019(3) 0.0432(11) Uani 1 1 d . . .
H3A H 0.9200 0.4148 0.2733 0.052 Uiso 1 1 calc R . .
H3B H 0.9708 0.3912 0.3598 0.052 Uiso 1 1 calc R . .
C4 C 1.0757(4) 0.39608(17) 0.2984(3) 0.0528(13) Uani 1 1 d . . .
H4A H 1.1249 0.3739 0.3328 0.063 Uiso 1 1 calc R . .
H4B H 1.1042 0.4246 0.3210 0.063 Uiso 1 1 calc R . .
C5 C 1.0202(6) 0.42976(17) 0.1632(4) 0.0670(17) Uani 1 1 d . . .
H5A H 1.0536 0.4561 0.1915 0.101 Uiso 1 1 calc R . .
H5B H 0.9425 0.4290 0.1575 0.101 Uiso 1 1 calc R . .
H5C H 1.0271 0.4290 0.1088 0.101 Uiso 1 1 calc R . .
C6 C 1.1897(4) 0.39215(18) 0.2182(4) 0.0644(16) Uani 1 1 d . . .
H6A H 1.1961 0.3880 0.1641 0.097 Uiso 1 1 calc R . .
H6B H 1.2270 0.3686 0.2545 0.097 Uiso 1 1 calc R . .
H6C H 1.2237 0.4195 0.2412 0.097 Uiso 1 1 calc R . .
C7 C 0.7960(4) 0.35617(15) -0.0444(3) 0.0433(10) Uani 1 1 d . . .
H7A H 0.7975 0.3397 -0.0921 0.065 Uiso 1 1 calc R . .
H7B H 0.8670 0.3702 -0.0185 0.065 Uiso 1 1 calc R . .
H7C H 0.7383 0.3780 -0.0620 0.065 Uiso 1 1 calc R . .
C8 C 0.7729(3) 0.32611(14) 0.0165(3) 0.0328(9) Uani 1 1 d . . .
C9 C 0.8629(3) 0.29016(12) 0.0555(2) 0.0285(8) Uani 1 1 d . . .
C10 C 0.7934(3) 0.24852(13) 0.0364(3) 0.0322(8) Uani 1 1 d . . .
H10 H 0.8367 0.2215 0.0408 0.039 Uiso 1 1 calc R . .
C11 C 0.7145(3) 0.24839(14) 0.0860(3) 0.0340(9) Uani 1 1 d . . .
H11A H 0.7534 0.2566 0.1437 0.041 Uiso 1 1 calc R . .
H11B H 0.6811 0.2197 0.0846 0.041 Uiso 1 1 calc R . .
C12 C 0.6262(3) 0.28229(15) 0.0419(3) 0.0408(10) Uani 1 1 d . . .
H12A H 0.5531 0.2689 0.0174 0.049 Uiso 1 1 calc R . .
H12B H 0.6219 0.3053 0.0800 0.049 Uiso 1 1 calc R . .
C13 C 0.6682(3) 0.29943(14) -0.0237(3) 0.0367(9) Uani 1 1 d . . .
H13 H 0.6113 0.3144 -0.0697 0.044 Uiso 1 1 calc R . .
C14 C 0.7148(4) 0.25875(15) -0.0500(3) 0.0394(10) Uani 1 1 d . . .
H14A H 0.6587 0.2362 -0.0721 0.047 Uiso 1 1 calc R . .
H14B H 0.7534 0.2648 -0.0891 0.047 Uiso 1 1 calc R . .
C15 C 0.9621(3) 0.29009(13) 0.0258(3) 0.0302(8) Uani 1 1 d . . .
C16 C 1.0465(3) 0.32388(13) 0.0760(2) 0.0305(8) Uani 1 1 d . . .
C17 C 1.1538(3) 0.29929(13) 0.1095(3) 0.0355(9) Uani 1 1 d . . .
H17 H 1.2111 0.3132 0.1568 0.043 Uiso 1 1 calc R . .
C18 C 1.1900(4) 0.28877(16) 0.0352(3) 0.0436(11) Uani 1 1 d . . .
H18A H 1.1835 0.3142 -0.0002 0.052 Uiso 1 1 calc R . .
H18B H 1.2665 0.2782 0.0533 0.052 Uiso 1 1 calc R . .
C19 C 1.1089(4) 0.25346(17) -0.0093(3) 0.0449(11) Uani 1 1 d . . .
H19A H 1.0668 0.2621 -0.0662 0.054 Uiso 1 1 calc R . .
H19B H 1.1478 0.2263 -0.0104 0.054 Uiso 1 1 calc R . .
C20 C 1.0335(3) 0.24868(13) 0.0415(3) 0.0342(9) Uani 1 1 d . . .
H20 H 0.9914 0.2212 0.0328 0.041 Uiso 1 1 calc R . .
C21 C 1.1147(3) 0.25519(14) 0.1278(3) 0.0362(9) Uani 1 1 d . . .
H21A H 1.1739 0.2335 0.1433 0.043 Uiso 1 1 calc R . .
H21B H 1.0788 0.2565 0.1697 0.043 Uiso 1 1 calc R . .
C22 C 0.4135(3) 0.10987(11) 0.4159(2) 0.0257(8) Uani 1 1 d . . .
C23 C 0.4057(3) 0.12421(12) 0.4897(2) 0.0270(8) Uani 1 1 d . . .
H23 H 0.3492 0.1439 0.4882 0.032 Uiso 1 1 calc R . .
C24 C 0.4781(3) 0.11067(12) 0.5660(2) 0.0288(8) Uani 1 1 d . . .
C25 C 0.4620(3) 0.12480(15) 0.6434(3) 0.0380(10) Uani 1 1 d . . .
C26 C 0.5613(3) 0.08228(12) 0.5695(2) 0.0290(8) Uani 1 1 d . . .
H26 H 0.6098 0.0723 0.6207 0.035 Uiso 1 1 calc R . .
C27 C 0.5727(3) 0.06889(12) 0.4978(2) 0.0291(8) Uani 1 1 d . . .
C28 C 0.6633(4) 0.03756(15) 0.5033(3) 0.0402(10) Uani 1 1 d . . .
C29 C 0.5003(3) 0.08224(12) 0.4215(3) 0.0283(8) Uani 1 1 d . . .
H29 H 0.5103 0.0723 0.3729 0.034 Uiso 1 1 calc R . .
C30 C 0.3106(3) 0.09575(11) 0.2512(2) 0.0261(8) Uani 1 1 d . . .
C31 C 0.3107(4) 0.05106(13) 0.2591(3) 0.0369(9) Uani 1 1 d . . .
H31 H 0.3253 0.0389 0.3119 0.044 Uiso 1 1 calc R . .
C32 C 0.2902(4) 0.02400(14) 0.1919(3) 0.0448(11) Uani 1 1 d . . .
C33 C 0.2915(7) -0.02390(18) 0.2061(3) 0.072(2) Uani 1 1 d . . .
C34 C 0.2699(4) 0.04016(14) 0.1141(3) 0.0428(11) Uani 1 1 d . . .
H34 H 0.2590 0.0216 0.0686 0.051 Uiso 1 1 calc R . .
C35 C 0.2661(4) 0.08393(14) 0.1048(3) 0.0436(11) Uani 1 1 d . . .
C36 C 0.2418(7) 0.10238(18) 0.0206(3) 0.075(2) Uani 1 1 d . . .
C37 C 0.2849(3) 0.11079(12) 0.1714(3) 0.0330(9) Uani 1 1 d . . .
H37 H 0.2801 0.1409 0.1623 0.040 Uiso 1 1 calc R . .
C38 C 0.3601(3) 0.17565(12) 0.3157(2) 0.0246(7) Uani 1 1 d . . .
C39 C 0.4356(3) 0.18345(12) 0.2760(2) 0.0251(7) Uani 1 1 d . . .
H39 H 0.4630 0.1598 0.2544 0.030 Uiso 1 1 calc R . .
C40 C 0.4718(3) 0.22419(12) 0.2669(2) 0.0260(7) Uani 1 1 d . . .
C41 C 0.5473(3) 0.22990(14) 0.2189(3) 0.0342(9) Uani 1 1 d . . .
C42 C 0.4370(3) 0.25971(12) 0.2997(2) 0.0261(8) Uani 1 1 d . . .
H42 H 0.4605 0.2878 0.2928 0.031 Uiso 1 1 calc R . .
C43 C 0.3671(3) 0.25253(11) 0.3428(2) 0.0253(7) Uani 1 1 d . . .
C44 C 0.3302(3) 0.28941(12) 0.3823(3) 0.0322(9) Uani 1 1 d . . .
C45 C 0.3289(3) 0.21177(11) 0.3505(2) 0.0239(7) Uani 1 1 d . . .
H45 H 0.2801 0.2082 0.3802 0.029 Uiso 1 1 calc R . .
C46 C 0.1996(3) 0.12512(11) 0.3378(2) 0.0250(7) Uani 1 1 d . . .
C47 C 0.1132(3) 0.15254(12) 0.2940(2) 0.0274(8) Uani 1 1 d . . .
H47 H 0.1273 0.1750 0.2621 0.033 Uiso 1 1 calc R . .
C48 C 0.0081(3) 0.14753(13) 0.2963(2) 0.0298(8) Uani 1 1 d . . .
C49 C -0.0815(3) 0.17751(14) 0.2495(3) 0.0341(9) Uani 1 1 d . . .
C50 C -0.0164(3) 0.11458(12) 0.3418(3) 0.0326(9) Uani 1 1 d . . .
H50 H -0.0883 0.1112 0.3433 0.039 Uiso 1 1 calc R . .
C51 C 0.0666(3) 0.08708(12) 0.3843(3) 0.0333(9) Uani 1 1 d . . .
C52 C 0.0462(5) 0.05032(15) 0.4324(4) 0.0562(15) Uani 1 1 d . . .
C53 C 0.1722(3) 0.09254(12) 0.3822(2) 0.0277(8) Uani 1 1 d . . .
H53 H 0.2279 0.0732 0.4124 0.033 Uiso 1 1 calc R . .
B1 B 0.3223(3) 0.12700(13) 0.3295(3) 0.0245(8) Uani 1 1 d . . .
N1 N 0.9140(3) 0.34964(11) 0.2641(2) 0.0332(7) Uani 1 1 d . . .
N2 N 1.0759(3) 0.39262(11) 0.2105(2) 0.0345(8) Uani 1 1 d . . .
F1 F 0.4100(3) 0.16212(12) 0.6355(2) 0.0810(13) Uani 1 1 d . . .
F2 F 0.4035(3) 0.09636(15) 0.6685(2) 0.0875(13) Uani 1 1 d . . .
F3 F 0.5544(2) 0.12929(10) 0.70492(16) 0.0517(7) Uani 1 1 d . . .
F4 F 0.6512(3) 0.00100(10) 0.5350(3) 0.0820(12) Uani 1 1 d . . .
F5 F 0.7612(3) 0.05270(12) 0.5531(3) 0.0760(11) Uani 1 1 d . . .
F6 F 0.6802(3) 0.03203(13) 0.4335(2) 0.0825(12) Uani 1 1 d . . .
F7 F 0.2434(3) -0.03464(10) 0.2599(2) 0.0764(11) Uani 1 1 d . . .
F8 F 0.2397(6) -0.04530(11) 0.1389(2) 0.143(3) Uani 1 1 d . . .
F9 F 0.3963(5) -0.03816(13) 0.2403(3) 0.1114(18) Uani 1 1 d . . .
F10 F 0.1570(7) 0.1257(3) -0.0017(3) 0.188(4) Uani 1 1 d . . .
F11 F 0.2436(8) 0.07555(15) -0.0338(3) 0.176(4) Uani 1 1 d . . .
F12 F 0.3138(10) 0.1304(2) 0.0173(4) 0.215(5) Uani 1 1 d . . .
F13 F 0.4952(3) 0.22850(13) 0.13952(18) 0.0682(10) Uani 1 1 d . . .
F14 F 0.6232(3) 0.19942(11) 0.2351(2) 0.0650(9) Uani 1 1 d . . .
F15 F 0.6027(3) 0.26657(10) 0.2355(2) 0.0571(8) Uani 1 1 d . . .
F16 F 0.3734(2) 0.32688(8) 0.3730(2) 0.0518(7) Uani 1 1 d . . .
F17 F 0.3513(3) 0.28315(9) 0.46221(17) 0.0530(7) Uani 1 1 d . . .
F18 F 0.2201(2) 0.29479(9) 0.3506(2) 0.0538(7) Uani 1 1 d . . .
F19 F -0.0534(3) 0.20507(16) 0.2047(3) 0.110(2) Uani 1 1 d . . .
F20 F -0.1704(3) 0.15786(12) 0.2033(3) 0.0957(16) Uani 1 1 d . . .
F21 F -0.1181(3) 0.20137(11) 0.2992(2) 0.0703(10) Uani 1 1 d . . .
F22 F -0.0502(3) 0.05248(10) 0.4425(3) 0.0717(11) Uani 1 1 d . . .
F23 F 0.1238(3) 0.04874(13) 0.5104(3) 0.0827(12) Uani 1 1 d . . .
F24 F 0.0571(4) 0.01359(9) 0.4027(3) 0.0850(13) Uani 1 1 d . . .
Pd1 Pd 0.98120(2) 0.337858(8) 0.163015(17) 0.02643(11) Uani 1 1 d . . .
H100 H 0.771(5) 0.3431(17) 0.060(4) 0.050(15) Uiso 1 1 d . . .
H101 H 0.889(5) 0.2909(18) 0.117(4) 0.055(16) Uiso 1 1 d . . .
H102 H 0.935(5) 0.296(2) -0.036(4) 0.067(18) Uiso 1 1 d . . .
H103 H 1.045(5) 0.352(2) 0.041(4) 0.067(18) Uiso 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 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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
N1 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 N1 113.1(4) . . ?
C4 C3 H3A 108.9 . . ?
N1 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
N1 C3 H3B 108.9 . . ?
H3A C3 H3B 107.8 . . ?
C3 C4 N2 111.6(4) . . ?
C3 C4 H4A 109.3 . . ?
N2 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
N2 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C7 C8 C13 111.7(4) . . ?
C7 C8 C9 116.1(4) . . ?
C13 C8 C9 102.6(3) . . ?
C7 C8 H100 107(3) . . ?
C13 C8 H100 114(3) . . ?
C9 C8 H100 106(3) . . ?
C15 C9 C10 114.7(3) . . ?
C15 C9 C8 115.7(3) . . ?
C10 C9 C8 102.1(3) . . ?
C15 C9 Pd1 83.1(2) . . ?
C10 C9 Pd1 146.3(3) . . ?
C8 C9 Pd1 94.3(2) . . ?
C15 C9 H101 110(3) . . ?
C10 C9 H101 102(3) . . ?
C8 C9 H101 112(3) . . ?
Pd1 C9 H101 44(3) . . ?
C14 C10 C11 101.5(3) . . ?
C14 C10 C9 100.3(3) . . ?
C11 C10 C9 109.3(3) . . ?
C14 C10 H10 114.7 . . ?
C11 C10 H10 114.7 . . ?
C9 C10 H10 114.7 . . ?
C10 C11 C12 104.0(3) . . ?
C10 C11 H11A 111.0 . . ?
C12 C11 H11A 111.0 . . ?
C10 C11 H11B 111.0 . . ?
C12 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?
C13 C12 C11 102.4(3) . . ?
C13 C12 H12A 111.3 . . ?
C11 C12 H12A 111.3 . . ?
C13 C12 H12B 111.3 . . ?
C11 C12 H12B 111.3 . . ?
H12A C12 H12B 109.2 . . ?
C12 C13 C14 102.2(4) . . ?
C12 C13 C8 109.7(3) . . ?
C14 C13 C8 101.8(3) . . ?
C12 C13 H13 114.0 . . ?
C14 C13 H13 114.0 . . ?
C8 C13 H13 114.0 . . ?
C10 C14 C13 94.5(3) . . ?
C10 C14 H14A 112.8 . . ?
C13 C14 H14A 112.8 . . ?
C10 C14 H14B 112.8 . . ?
C13 C14 H14B 112.8 . . ?
H14A C14 H14B 110.3 . . ?
C9 C15 C16 108.7(3) . . ?
C9 C15 C20 117.2(3) . . ?
C16 C15 C20 101.5(3) . . ?
C9 C15 H102 109(3) . . ?
C16 C15 H102 113(3) . . ?
C20 C15 H102 108(3) . . ?
C17 C16 C15 104.5(3) . . ?
C17 C16 Pd1 112.7(3) . . ?
C15 C16 Pd1 99.8(3) . . ?
C17 C16 H103 118(3) . . ?
C15 C16 H103 112(3) . . ?
Pd1 C16 H103 109(4) . . ?
C16 C17 C21 101.9(3) . . ?
C16 C17 C18 106.6(4) . . ?
C21 C17 C18 101.5(3) . . ?
C16 C17 H17 115.0 . . ?
C21 C17 H17 115.0 . . ?
C18 C17 H17 115.0 . . ?
C19 C18 C17 102.7(3) . . ?
C19 C18 H18A 111.2 . . ?
C17 C18 H18A 111.2 . . ?
C19 C18 H18B 111.2 . . ?
C17 C18 H18B 111.2 . . ?
H18A C18 H18B 109.1 . . ?
C20 C19 C18 104.0(4) . . ?
C20 C19 H19A 110.9 . . ?
C18 C19 H19A 110.9 . . ?
C20 C19 H19B 110.9 . . ?
C18 C19 H19B 110.9 . . ?
H19A C19 H19B 109.0 . . ?
C21 C20 C19 101.0(3) . . ?
C21 C20 C15 103.4(3) . . ?
C19 C20 C15 106.1(4) . . ?
C21 C20 H20 114.9 . . ?
C19 C20 H20 114.9 . . ?
C15 C20 H20 114.9 . . ?
C20 C21 C17 94.7(3) . . ?
C20 C21 H21A 112.8 . . ?
C17 C21 H21A 112.8 . . ?
C20 C21 H21B 112.8 . . ?
C17 C21 H21B 112.8 . . ?
H21A C21 H21B 110.3 . . ?
C23 C22 C29 116.4(3) . . ?
C23 C22 B1 118.5(3) . . ?
C29 C22 B1 125.1(4) . . ?
C22 C23 C24 122.5(3) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 H23 118.8 . . ?
C26 C24 C23 119.7(4) . . ?
C26 C24 C25 119.7(4) . . ?
C23 C24 C25 120.5(3) . . ?
F3 C25 F1 106.4(4) . . ?
F3 C25 F2 105.6(4) . . ?
F1 C25 F2 106.8(4) . . ?
F3 C25 C24 113.2(3) . . ?
F1 C25 C24 112.7(4) . . ?
F2 C25 C24 111.6(4) . . ?
C27 C26 C24 118.8(3) . . ?
C27 C26 H26 120.6 . . ?
C24 C26 H26 120.6 . . ?
C26 C27 C29 121.6(3) . . ?
C26 C27 C28 117.7(3) . . ?
C29 C27 C28 120.7(4) . . ?
F4 C28 F6 111.0(4) . . ?
F4 C28 F5 104.9(4) . . ?
F6 C28 F5 102.6(4) . . ?
F4 C28 C27 113.0(4) . . ?
F6 C28 C27 113.5(3) . . ?
F5 C28 C27 110.9(4) . . ?
C22 C29 C27 121.0(4) . . ?
C22 C29 H29 119.5 . . ?
C27 C29 H29 119.5 . . ?
C37 C30 C31 115.1(4) . . ?
C37 C30 B1 123.4(3) . . ?
C31 C30 B1 120.9(3) . . ?
C32 C31 C30 121.9(4) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C34 C32 C31 121.2(4) . . ?
C34 C32 C33 120.5(4) . . ?
C31 C32 C33 118.3(4) . . ?
F8 C33 F7 106.0(7) . . ?
F8 C33 F9 110.8(6) . . ?
F7 C33 F9 104.5(5) . . ?
F8 C33 C32 112.5(5) . . ?
F7 C33 C32 112.3(5) . . ?
F9 C33 C32 110.4(6) . . ?
C35 C34 C32 117.7(4) . . ?
C35 C34 H34 121.2 . . ?
C32 C34 H34 121.2 . . ?
C34 C35 C37 121.1(4) . . ?
C34 C35 C36 118.8(4) . . ?
C37 C35 C36 120.1(4) . . ?
F10 C36 F11 112.8(7) . . ?
F10 C36 F12 99.5(7) . . ?
F11 C36 F12 102.4(8) . . ?
F10 C36 C35 112.9(7) . . ?
F11 C36 C35 115.0(5) . . ?
F12 C36 C35 112.7(6) . . ?
C35 C37 C30 123.0(4) . . ?
C35 C37 H37 118.5 . . ?
C30 C37 H37 118.5 . . ?
C39 C38 C45 115.3(3) . . ?
C39 C38 B1 121.9(3) . . ?
C45 C38 B1 122.4(3) . . ?
C40 C39 C38 122.6(3) . . ?
C40 C39 H39 118.7 . . ?
C38 C39 H39 118.7 . . ?
C39 C40 C42 121.0(3) . . ?
C39 C40 C41 119.0(4) . . ?
C42 C40 C41 120.0(3) . . ?
F13 C41 F15 107.6(4) . . ?
F13 C41 F14 106.1(4) . . ?
F15 C41 F14 105.1(3) . . ?
F13 C41 C40 112.4(3) . . ?
F15 C41 C40 113.0(4) . . ?
F14 C41 C40 112.1(3) . . ?
C43 C42 C40 117.4(3) . . ?
C43 C42 H42 121.3 . . ?
C40 C42 H42 121.3 . . ?
C42 C43 C45 121.7(3) . . ?
C42 C43 C44 119.8(3) . . ?
C45 C43 C44 118.5(3) . . ?
F16 C44 F17 108.1(4) . . ?
F16 C44 F18 105.8(3) . . ?
F17 C44 F18 104.6(3) . . ?
F16 C44 C43 113.8(3) . . ?
F17 C44 C43 112.4(3) . . ?
F18 C44 C43 111.5(3) . . ?
C43 C45 C38 121.9(3) . . ?
C43 C45 H45 119.1 . . ?
C38 C45 H45 119.1 . . ?
C53 C46 C47 115.8(3) . . ?
C53 C46 B1 120.8(3) . . ?
C47 C46 B1 123.1(3) . . ?
C48 C47 C46 121.7(3) . . ?
C48 C47 H47 119.1 . . ?
C46 C47 H47 119.1 . . ?
C47 C48 C50 121.0(4) . . ?
C47 C48 C49 120.3(4) . . ?
C50 C48 C49 118.7(4) . . ?
F19 C49 F20 108.3(5) . . ?
F19 C49 F21 104.7(4) . . ?
F20 C49 F21 102.8(4) . . ?
F19 C49 C48 114.5(3) . . ?
F20 C49 C48 113.6(4) . . ?
F21 C49 C48 112.1(3) . . ?
C51 C50 C48 118.3(4) . . ?
C51 C50 H50 120.9 . . ?
C48 C50 H50 120.9 . . ?
C50 C51 C53 120.4(4) . . ?
C50 C51 C52 121.5(4) . . ?
C53 C51 C52 118.1(4) . . ?
F24 C52 F22 109.7(4) . . ?
F24 C52 F23 102.6(5) . . ?
F22 C52 F23 106.0(5) . . ?
F24 C52 C51 113.3(5) . . ?
F22 C52 C51 113.0(4) . . ?
F23 C52 C51 111.5(4) . . ?
C46 C53 C51 122.9(3) . . ?
C46 C53 H53 118.6 . . ?
C51 C53 H53 118.6 . . ?
C38 B1 C30 112.1(3) . . ?
C38 B1 C46 113.1(3) . . ?
C30 B1 C46 103.5(3) . . ?
C38 B1 C22 106.0(3) . . ?
C30 B1 C22 113.4(3) . . ?
C46 B1 C22 108.9(3) . . ?
C1 N1 C2 108.4(4) . . ?
C1 N1 C3 109.5(3) . . ?
C2 N1 C3 110.6(4) . . ?
C1 N1 Pd1 115.3(3) . . ?
C2 N1 Pd1 108.9(3) . . ?
C3 N1 Pd1 104.1(3) . . ?
C6 N2 C5 110.9(5) . . ?
C6 N2 C4 105.1(4) . . ?
C5 N2 C4 109.6(4) . . ?
C6 N2 Pd1 118.2(3) . . ?
C5 N2 Pd1 108.2(3) . . ?
C4 N2 Pd1 104.4(3) . . ?
C16 Pd1 N2 97.48(15) . . ?
C16 Pd1 N1 176.32(14) . . ?
N2 Pd1 N1 83.78(14) . . ?
C16 Pd1 C9 67.38(14) . . ?
N2 Pd1 C9 156.30(14) . . ?
N1 Pd1 C9 112.52(13) . . ?
C16 Pd1 H101 83.1(17) . . ?
N2 Pd1 H101 176.4(17) . . ?
N1 Pd1 H101 95.9(18) . . ?
C9 Pd1 H101 21.6(18) . . ?
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
C1 N1 1.466(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 N1 1.476(6) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.449(7) . ?
C3 N1 1.486(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N2 1.533(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 N2 1.460(6) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 N2 1.438(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.519(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 C13 1.542(6) . ?
C8 C9 1.594(5) . ?
C8 H100 0.93(6) . ?
C9 C15 1.543(5) . ?
C9 C10 1.550(5) . ?
C9 Pd1 2.469(4) . ?
C9 H101 1.00(6) . ?
C10 C14 1.534(6) . ?
C10 C11 1.547(6) . ?
C10 H10 1.0000 . ?
C11 C12 1.555(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.520(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.540(6) . ?
C13 H13 1.0000 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.555(5) . ?
C15 C20 1.558(6) . ?
C15 H102 1.03(6) . ?
C16 C17 1.521(6) . ?
C16 Pd1 2.018(4) . ?
C16 H103 1.05(7) . ?
C17 C21 1.536(6) . ?
C17 C18 1.552(6) . ?
C17 H17 1.0000 . ?
C18 C19 1.537(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.533(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.524(6) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.394(6) . ?
C22 C29 1.395(5) . ?
C22 B1 1.651(5) . ?
C23 C24 1.402(5) . ?
C23 H23 0.9500 . ?
C24 C26 1.383(5) . ?
C24 C25 1.496(6) . ?
C25 F3 1.313(5) . ?
C25 F1 1.329(5) . ?
C25 F2 1.335(6) . ?
C26 C27 1.369(6) . ?
C26 H26 0.9500 . ?
C27 C29 1.401(5) . ?
C27 C28 1.506(5) . ?
C28 F4 1.299(6) . ?
C28 F6 1.316(6) . ?
C28 F5 1.355(6) . ?
C29 H29 0.9500 . ?
C30 C37 1.393(6) . ?
C30 C31 1.400(5) . ?
C30 B1 1.638(6) . ?
C31 C32 1.390(6) . ?
C31 H31 0.9500 . ?
C32 C34 1.382(6) . ?
C32 C33 1.512(7) . ?
C33 F8 1.313(7) . ?
C33 F7 1.333(8) . ?
C33 F9 1.360(9) . ?
C34 C35 1.373(6) . ?
C34 H34 0.9500 . ?
C35 C37 1.380(6) . ?
C35 C36 1.503(7) . ?
C36 F10 1.263(10) . ?
C36 F11 1.268(8) . ?
C36 F12 1.296(10) . ?
C37 H37 0.9500 . ?
C38 C39 1.399(5) . ?
C38 C45 1.402(5) . ?
C38 B1 1.637(5) . ?
C39 C40 1.382(5) . ?
C39 H39 0.9500 . ?
C40 C42 1.389(5) . ?
C40 C41 1.500(5) . ?
C41 F13 1.313(5) . ?
C41 F15 1.329(5) . ?
C41 F14 1.329(5) . ?
C42 C43 1.377(5) . ?
C42 H42 0.9500 . ?
C43 C45 1.387(5) . ?
C43 C44 1.499(5) . ?
C44 F16 1.330(5) . ?
C44 F17 1.335(5) . ?
C44 F18 1.356(5) . ?
C45 H45 0.9500 . ?
C46 C53 1.393(5) . ?
C46 C47 1.409(5) . ?
C46 B1 1.649(5) . ?
C47 C48 1.387(5) . ?
C47 H47 0.9500 . ?
C48 C50 1.397(6) . ?
C48 C49 1.498(6) . ?
C49 F19 1.293(5) . ?
C49 F20 1.311(5) . ?
C49 F21 1.344(5) . ?
C50 C51 1.377(6) . ?
C50 H50 0.9500 . ?
C51 C53 1.395(5) . ?
C51 C52 1.494(6) . ?
C52 F24 1.283(6) . ?
C52 F22 1.325(5) . ?
C52 F23 1.386(8) . ?
C53 H53 0.9500 . ?
N1 Pd1 2.243(4) . ?
N2 Pd1 2.101(3) . ?
Pd1 H101 1.89(6) . ?
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
N1 C3 C4 N2 55.2(5) . . . . ?
C7 C8 C9 C15 -0.6(5) . . . . ?
C13 C8 C9 C15 121.6(4) . . . . ?
C7 C8 C9 C10 -125.8(4) . . . . ?
C13 C8 C9 C10 -3.7(4) . . . . ?
C7 C8 C9 Pd1 83.8(4) . . . . ?
C13 C8 C9 Pd1 -154.1(3) . . . . ?
C15 C9 C10 C14 -86.8(4) . . . . ?
C8 C9 C10 C14 39.1(4) . . . . ?
Pd1 C9 C10 C14 156.4(4) . . . . ?
C15 C9 C10 C11 167.0(3) . . . . ?
C8 C9 C10 C11 -67.1(4) . . . . ?
Pd1 C9 C10 C11 50.2(6) . . . . ?
C14 C10 C11 C12 -32.3(4) . . . . ?
C9 C10 C11 C12 73.1(4) . . . . ?
C10 C11 C12 C13 -3.1(4) . . . . ?
C11 C12 C13 C14 37.5(4) . . . . ?
C11 C12 C13 C8 -69.9(4) . . . . ?
C7 C8 C13 C12 -160.1(4) . . . . ?
C9 C8 C13 C12 74.8(4) . . . . ?
C7 C8 C13 C14 92.2(4) . . . . ?
C9 C8 C13 C14 -32.9(4) . . . . ?
C11 C10 C14 C13 53.5(4) . . . . ?
C9 C10 C14 C13 -58.8(4) . . . . ?
C12 C13 C14 C10 -56.7(4) . . . . ?
C8 C13 C14 C10 56.7(4) . . . . ?
C10 C9 C15 C16 -158.4(3) . . . . ?
C8 C9 C15 C16 83.1(4) . . . . ?
Pd1 C9 C15 C16 -8.4(3) . . . . ?
C10 C9 C15 C20 -44.1(5) . . . . ?
C8 C9 C15 C20 -162.6(3) . . . . ?
Pd1 C9 C15 C20 106.0(3) . . . . ?
C9 C15 C16 C17 127.0(3) . . . . ?
C20 C15 C16 C17 2.8(4) . . . . ?
C9 C15 C16 Pd1 10.3(3) . . . . ?
C20 C15 C16 Pd1 -113.9(3) . . . . ?
C15 C16 C17 C21 -36.5(4) . . . . ?
Pd1 C16 C17 C21 70.9(4) . . . . ?
C15 C16 C17 C18 69.5(4) . . . . ?
Pd1 C16 C17 C18 176.9(3) . . . . ?
C16 C17 C18 C19 -72.9(4) . . . . ?
C21 C17 C18 C19 33.4(4) . . . . ?
C17 C18 C19 C20 1.9(5) . . . . ?
C18 C19 C20 C21 -36.9(5) . . . . ?
C18 C19 C20 C15 70.7(4) . . . . ?
C9 C15 C20 C21 -86.0(4) . . . . ?
C16 C15 C20 C21 32.2(4) . . . . ?
C9 C15 C20 C19 168.1(3) . . . . ?
C16 C15 C20 C19 -73.6(4) . . . . ?
C19 C20 C21 C17 56.3(4) . . . . ?
C15 C20 C21 C17 -53.5(4) . . . . ?
C16 C17 C21 C20 54.9(4) . . . . ?
C18 C17 C21 C20 -55.1(4) . . . . ?
C29 C22 C23 C24 -2.3(5) . . . . ?
B1 C22 C23 C24 178.6(3) . . . . ?
C22 C23 C24 C26 0.5(6) . . . . ?
C22 C23 C24 C25 -176.1(4) . . . . ?
C26 C24 C25 F3 35.9(6) . . . . ?
C23 C24 C25 F3 -147.5(4) . . . . ?
C26 C24 C25 F1 156.7(4) . . . . ?
C23 C24 C25 F1 -26.6(6) . . . . ?
C26 C24 C25 F2 -83.1(5) . . . . ?
C23 C24 C25 F2 93.5(5) . . . . ?
C23 C24 C26 C27 1.6(6) . . . . ?
C25 C24 C26 C27 178.3(4) . . . . ?
C24 C26 C27 C29 -2.0(6) . . . . ?
C24 C26 C27 C28 -179.3(4) . . . . ?
C26 C27 C28 F4 63.3(6) . . . . ?
C29 C27 C28 F4 -114.1(5) . . . . ?
C26 C27 C28 F6 -169.1(4) . . . . ?
C29 C27 C28 F6 13.5(6) . . . . ?
C26 C27 C28 F5 -54.3(5) . . . . ?
C29 C27 C28 F5 128.4(4) . . . . ?
C23 C22 C29 C27 1.9(5) . . . . ?
B1 C22 C29 C27 -179.0(3) . . . . ?
C26 C27 C29 C22 0.1(6) . . . . ?
C28 C27 C29 C22 177.4(4) . . . . ?
C37 C30 C31 C32 2.1(6) . . . . ?
B1 C30 C31 C32 173.6(4) . . . . ?
C30 C31 C32 C34 0.8(8) . . . . ?
C30 C31 C32 C33 -179.7(5) . . . . ?
C34 C32 C33 F8 -20.1(10) . . . . ?
C31 C32 C33 F8 160.5(6) . . . . ?
C34 C32 C33 F7 -139.6(5) . . . . ?
C31 C32 C33 F7 40.9(8) . . . . ?
C34 C32 C33 F9 104.2(6) . . . . ?
C31 C32 C33 F9 -75.3(7) . . . . ?
C31 C32 C34 C35 -2.7(8) . . . . ?
C33 C32 C34 C35 177.8(6) . . . . ?
C32 C34 C35 C37 1.7(8) . . . . ?
C32 C34 C35 C36 -178.7(6) . . . . ?
C34 C35 C36 F10 120.7(8) . . . . ?
C37 C35 C36 F10 -59.7(9) . . . . ?
C34 C35 C36 F11 -10.7(10) . . . . ?
C37 C35 C36 F11 168.9(7) . . . . ?
C34 C35 C36 F12 -127.5(8) . . . . ?
C37 C35 C36 F12 52.1(10) . . . . ?
C34 C35 C37 C30 1.3(7) . . . . ?
C36 C35 C37 C30 -178.3(5) . . . . ?
C31 C30 C37 C35 -3.1(6) . . . . ?
B1 C30 C37 C35 -174.4(4) . . . . ?
C45 C38 C39 C40 -4.0(5) . . . . ?
B1 C38 C39 C40 -177.2(3) . . . . ?
C38 C39 C40 C42 2.2(6) . . . . ?
C38 C39 C40 C41 -176.2(3) . . . . ?
C39 C40 C41 F13 78.0(5) . . . . ?
C42 C40 C41 F13 -100.4(5) . . . . ?
C39 C40 C41 F15 -160.0(4) . . . . ?
C42 C40 C41 F15 21.6(5) . . . . ?
C39 C40 C41 F14 -41.4(5) . . . . ?
C42 C40 C41 F14 140.2(4) . . . . ?
C39 C40 C42 C43 1.2(5) . . . . ?
C41 C40 C42 C43 179.5(3) . . . . ?
C40 C42 C43 C45 -2.6(5) . . . . ?
C40 C42 C43 C44 177.7(3) . . . . ?
C42 C43 C44 F16 -1.8(5) . . . . ?
C45 C43 C44 F16 178.5(3) . . . . ?
C42 C43 C44 F17 -125.1(4) . . . . ?
C45 C43 C44 F17 55.2(5) . . . . ?
C42 C43 C44 F18 117.8(4) . . . . ?
C45 C43 C44 F18 -61.9(5) . . . . ?
C42 C43 C45 C38 0.7(5) . . . . ?
C44 C43 C45 C38 -179.6(3) . . . . ?
C39 C38 C45 C43 2.5(5) . . . . ?
B1 C38 C45 C43 175.8(3) . . . . ?
C53 C46 C47 C48 0.9(6) . . . . ?
B1 C46 C47 C48 173.8(4) . . . . ?
C46 C47 C48 C50 -0.7(6) . . . . ?
C46 C47 C48 C49 179.5(4) . . . . ?
C47 C48 C49 F19 4.4(6) . . . . ?
C50 C48 C49 F19 -175.4(5) . . . . ?
C47 C48 C49 F20 129.4(5) . . . . ?
C50 C48 C49 F20 -50.4(6) . . . . ?
C47 C48 C49 F21 -114.6(4) . . . . ?
C50 C48 C49 F21 65.6(5) . . . . ?
C47 C48 C50 C51 -0.1(6) . . . . ?
C49 C48 C50 C51 179.7(4) . . . . ?
C48 C50 C51 C53 0.7(6) . . . . ?
C48 C50 C51 C52 -178.2(4) . . . . ?
C50 C51 C52 F24 113.1(5) . . . . ?
C53 C51 C52 F24 -65.9(7) . . . . ?
C50 C51 C52 F22 -12.5(8) . . . . ?
C53 C51 C52 F22 168.5(5) . . . . ?
C50 C51 C52 F23 -131.8(5) . . . . ?
C53 C51 C52 F23 49.3(6) . . . . ?
C47 C46 C53 C51 -0.4(6) . . . . ?
B1 C46 C53 C51 -173.4(4) . . . . ?
C50 C51 C53 C46 -0.4(6) . . . . ?
C52 C51 C53 C46 178.5(4) . . . . ?
C39 C38 B1 C30 -37.5(5) . . . . ?
C45 C38 B1 C30 149.7(3) . . . . ?
C39 C38 B1 C46 -154.1(3) . . . . ?
C45 C38 B1 C46 33.1(5) . . . . ?
C39 C38 B1 C22 86.7(4) . . . . ?
C45 C38 B1 C22 -86.0(4) . . . . ?
C37 C30 B1 C38 -27.9(5) . . . . ?
C31 C30 B1 C38 161.3(3) . . . . ?
C37 C30 B1 C46 94.3(4) . . . . ?
C31 C30 B1 C46 -76.5(4) . . . . ?
C37 C30 B1 C22 -147.9(4) . . . . ?
C31 C30 B1 C22 41.3(5) . . . . ?
C53 C46 B1 C38 -152.7(3) . . . . ?
C47 C46 B1 C38 34.9(5) . . . . ?
C53 C46 B1 C30 85.8(4) . . . . ?
C47 C46 B1 C30 -86.7(4) . . . . ?
C53 C46 B1 C22 -35.1(5) . . . . ?
C47 C46 B1 C22 152.4(3) . . . . ?
C23 C22 B1 C38 78.1(4) . . . . ?
C29 C22 B1 C38 -100.9(4) . . . . ?
C23 C22 B1 C30 -158.5(3) . . . . ?
C29 C22 B1 C30 22.5(5) . . . . ?
C23 C22 B1 C46 -43.8(4) . . . . ?
C29 C22 B1 C46 137.1(4) . . . . ?
C4 C3 N1 C1 -155.9(4) . . . . ?
C4 C3 N1 C2 84.7(5) . . . . ?
C4 C3 N1 Pd1 -32.1(4) . . . . ?
C3 C4 N2 C6 -171.4(4) . . . . ?
C3 C4 N2 C5 69.4(5) . . . . ?
C3 C4 N2 Pd1 -46.3(4) . . . . ?
C17 C16 Pd1 N2 82.0(3) . . . . ?
C15 C16 Pd1 N2 -167.6(2) . . . . ?
C17 C16 Pd1 N1 -28(2) . . . . ?
C15 C16 Pd1 N1 83(2) . . . . ?
C17 C16 Pd1 C9 -117.0(3) . . . . ?
C15 C16 Pd1 C9 -6.6(2) . . . . ?
C6 N2 Pd1 C16 -39.3(4) . . . . ?
C5 N2 Pd1 C16 87.7(4) . . . . ?
C4 N2 Pd1 C16 -155.6(3) . . . . ?
C6 N2 Pd1 N1 137.2(4) . . . . ?
C5 N2 Pd1 N1 -95.7(4) . . . . ?
C4 N2 Pd1 N1 21.0(3) . . . . ?
C6 N2 Pd1 C9 -87.5(5) . . . . ?
C5 N2 Pd1 C9 39.5(6) . . . . ?
C4 N2 Pd1 C9 156.2(3) . . . . ?
C1 N1 Pd1 C16 -126(2) . . . . ?
C2 N1 Pd1 C16 -3(2) . . . . ?
C3 N1 Pd1 C16 115(2) . . . . ?
C1 N1 Pd1 N2 124.4(3) . . . . ?
C2 N1 Pd1 N2 -113.5(3) . . . . ?
C3 N1 Pd1 N2 4.4(3) . . . . ?
C1 N1 Pd1 C9 -37.8(4) . . . . ?
C2 N1 Pd1 C9 84.3(3) . . . . ?
C3 N1 Pd1 C9 -157.7(2) . . . . ?
C15 C9 Pd1 C16 6.6(2) . . . . ?
C10 C9 Pd1 C16 131.9(5) . . . . ?
C8 C9 Pd1 C16 -108.8(3) . . . . ?
C15 C9 Pd1 N2 59.8(4) . . . . ?
C10 C9 Pd1 N2 -174.9(4) . . . . ?
C8 C9 Pd1 N2 -55.6(4) . . . . ?
C15 C9 Pd1 N1 -169.4(2) . . . . ?
C10 C9 Pd1 N1 -44.2(5) . . . . ?
C8 C9 Pd1 N1 75.2(2) . . . . ?
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 -0.014 0.000 0.000 859 313 ' '
2 -0.215 0.500 0.500 859 315 ' '
