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#$Date: 2023-05-19 02:05:19 +0300 (Fri, 19 May 2023) $
#$Revision: 283878 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/30/7713086.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_7713086
loop_
_publ_author_name
'Martin, Maxwell I.'
'Pham, Trong-Nhan'
'Ward, Kaytlin N.'
'Rice, Anthony T.'
'Hertler, Phoebe R.'
'Yap, Glenn P. A.'
'Gilmartin, Philip H.'
'Rosenthal, Joel'
_publ_section_title
;
 Mapping the influence of ligand electronics on the spectroscopic and
 ¹O₂ sensitization characteristics of Pd(II)
 biladiene complexes bearing phenyl-alkynyl groups at the 2- and
 18-positions.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d3dt00691c
_journal_year                    2023
_chemical_formula_moiety         'C51 H22 F16 N4 Pd, C7 H8, [C7 H8]'
_chemical_formula_sum            'C65 H38 F16 N4 Pd'
_chemical_formula_weight         1285.39
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc28cf03
_audit_creation_date             2021-07-12
_audit_creation_method
;
Olex2 1.3
(compiled 2020.12.01 svn.r5f60950 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-07-13 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.264(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.6184(9)
_cell_length_b                   15.4765(7)
_cell_length_c                   34.4992(15)
_cell_measurement_reflns_used    9286
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      75.30
_cell_measurement_theta_min      3.13
_cell_volume                     11000.1(8)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0368
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            155904
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         76.059
_diffrn_reflns_theta_min         2.454
_diffrn_source_current           1.2
_diffrn_source_power             0.06
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.617
_exptl_absorpt_correction_T_max  0.7540
_exptl_absorpt_correction_T_min  0.4847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1603 before and 0.1125 after correction.
The Ratio of minimum to maximum transmission is 0.6428.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_description       needle
_exptl_crystal_F_000             5168
_exptl_crystal_size_max          0.309
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.038
_refine_diff_density_max         1.431
_refine_diff_density_min         -1.189
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1411
_refine_ls_number_reflns         21799
_refine_ls_number_restraints     192
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0636
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0464P)²+53.8793P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1568
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18883
_reflns_number_total             21799
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00691c2.cif
_cod_data_source_block           joer322_sq
_cod_database_code               7713086
_shelx_shelxl_version_number     2017/1
_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_max   0.875
_shelx_estimated_absorpt_t_min   0.401
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
F1 \\sim F2 \\sim F3 \\sim C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim
C27 \\sim C28: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
F14 \\sim F15 \\sim F16 \\sim C48 \\sim C51: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(F1) = Uanis(F14)
Uanis(F2) = Uanis(F15)
Uanis(F3) = Uanis(F16)
3. Rigid body (RIGU) restrains
 F1, F2, F3, C22, C23, C24, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 F14, F15, F16, C48, C51
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C19(H19),
 C23(H23), C24(H24), C26(H26), C27(H27), C46(H46), C47(H47), C49(H49), C50(H50),
  C1(H1), C3(H3), C7(H7), C8(H8), C12(H12), C13(H13), C17(H17), C19(H19),
 C23(H23), C24(H24), C26(H26), C27(H27), C46(H46), C47(H47), C49(H49), C50(H50),
  C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7)
4.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C1(H1A,H1B,H1C), C1(H1A,H1B,H1C)
;
_platon_squeeze_special_details
;
A solvent mask was calculated and 402 electrons were 
found in a volume of 1704Å³ in 3 voids per unit cell. 
This is consistent with the presence of 
[+ solvents] per Asymmetric Unit 
which account for 400 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_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 0.63390(2) 0.71563(2) 0.33110(2) 0.02622(8) Uani 1 1 d . . . . .
F1 F 0.3635(3) 1.3921(4) 0.23237(19) 0.1396(17) Uani 1 1 d . U . . .
F2 F 0.3424(3) 1.3419(4) 0.1808(2) 0.159(2) Uani 1 1 d . U . . .
F3 F 0.4178(3) 1.4260(4) 0.1865(3) 0.181(3) Uani 1 1 d . U . . .
F4 F 0.54606(13) 0.6706(2) 0.18337(9) 0.0505(7) Uani 1 1 d . . . . .
F5 F 0.55352(19) 0.6686(3) 0.10549(10) 0.0724(11) Uani 1 1 d . . . . .
F6 F 0.6692(2) 0.6920(3) 0.07247(10) 0.0889(14) Uani 1 1 d . . . . .
F7 F 0.7789(2) 0.7153(3) 0.11833(12) 0.1030(18) Uani 1 1 d . . . . .
F8 F 0.77153(16) 0.7174(3) 0.19576(10) 0.0787(13) Uani 1 1 d . . . . .
F9 F 0.61201(16) 0.7437(2) 0.49413(9) 0.0583(8) Uani 1 1 d . . . . .
F10 F 0.55074(18) 0.7075(3) 0.55998(9) 0.0684(10) Uani 1 1 d . . . . .
F11 F 0.45021(17) 0.5941(3) 0.55865(9) 0.0648(10) Uani 1 1 d . . . . .
F12 F 0.40394(16) 0.5288(2) 0.48994(9) 0.0565(8) Uani 1 1 d . . . . .
F13 F 0.46236(15) 0.5673(2) 0.42453(8) 0.0488(7) Uani 1 1 d . . . . .
F14 F 0.0906(3) 1.1201(4) 0.3246(2) 0.1396(17) Uani 1 1 d . U . . .
F15 F 0.1281(3) 1.1893(4) 0.3695(2) 0.159(2) Uani 1 1 d . U . . .
F16 F 0.0714(3) 1.0798(4) 0.3792(3) 0.181(3) Uani 1 1 d . U . . .
N1 N 0.62353(16) 0.8012(2) 0.28737(10) 0.0274(7) Uani 1 1 d . . . . .
N2 N 0.69404(17) 0.6488(2) 0.29801(11) 0.0327(8) Uani 1 1 d . . . . .
N3 N 0.65790(16) 0.6378(2) 0.37637(11) 0.0304(8) Uani 1 1 d . . . . .
N4 N 0.55675(16) 0.7635(2) 0.35985(10) 0.0289(7) Uani 1 1 d . . . . .
C1 C 0.6100(2) 0.8861(3) 0.28938(13) 0.0299(9) Uani 1 1 d . . . . .
H1 H 0.605541 0.917352 0.312838 0.036 Uiso 1 1 calc R U . . .
C2 C 0.60332(19) 0.9226(3) 0.25185(13) 0.0304(9) Uani 1 1 d . . . . .
C3 C 0.6154(2) 0.8565(3) 0.22625(13) 0.0325(9) Uani 1 1 d . . . . .
H3 H 0.614405 0.860680 0.198756 0.039 Uiso 1 1 calc R U . . .
C4 C 0.6293(2) 0.7822(3) 0.24819(12) 0.0293(9) Uani 1 1 d . . . . .
C5 C 0.6546(2) 0.7036(3) 0.23503(13) 0.0303(9) Uani 1 1 d . . . . .
C6 C 0.6839(2) 0.6410(3) 0.25745(13) 0.0334(10) Uani 1 1 d . . . . .
C7 C 0.7184(2) 0.5668(3) 0.24537(16) 0.0421(11) Uani 1 1 d . . . . .
H7 H 0.719701 0.545222 0.219627 0.051 Uiso 1 1 calc R U . . .
C8 C 0.7492(2) 0.5322(4) 0.27729(16) 0.0473(13) Uani 1 1 d . . . . .
H8 H 0.776072 0.482328 0.277973 0.057 Uiso 1 1 calc R U . . .
C9 C 0.7336(2) 0.5849(3) 0.30965(15) 0.0371(11) Uani 1 1 d . . . . .
C10 C 0.7619(2) 0.5793(4) 0.35024(16) 0.0439(12) Uani 1 1 d . . . . .
C11 C 0.7108(2) 0.5869(3) 0.38020(14) 0.0359(10) Uani 1 1 d . . . . .
C12 C 0.7144(2) 0.5474(4) 0.41732(16) 0.0479(13) Uani 1 1 d . . . . .
H12 H 0.747316 0.509208 0.426938 0.058 Uiso 1 1 calc R U . . .
C13 C 0.6618(2) 0.5746(3) 0.43656(15) 0.0422(12) Uani 1 1 d . . . . .
H13 H 0.650671 0.558174 0.461974 0.051 Uiso 1 1 calc R U . . .
C14 C 0.6266(2) 0.6324(3) 0.41142(13) 0.0324(9) Uani 1 1 d . . . . .
C15 C 0.5706(2) 0.6768(3) 0.41980(13) 0.0323(9) Uani 1 1 d . . . . .
C16 C 0.5379(2) 0.7371(3) 0.39626(12) 0.0286(9) Uani 1 1 d . . . . .
C17 C 0.4784(2) 0.7768(3) 0.40426(13) 0.0339(10) Uani 1 1 d . . . . .
H17 H 0.455323 0.770821 0.427400 0.041 Uiso 1 1 calc R U . . .
C18 C 0.45984(19) 0.8259(3) 0.37241(12) 0.0274(8) Uani 1 1 d . . . . .
C19 C 0.50997(19) 0.8157(3) 0.34544(12) 0.0269(8) Uani 1 1 d . . . . .
H19 H 0.510132 0.842271 0.320634 0.032 Uiso 1 1 calc R U . . .
C20 C 0.5830(2) 1.0086(3) 0.24292(14) 0.0344(10) Uani 1 1 d . . . . .
C21 C 0.5602(2) 1.0778(3) 0.23538(15) 0.0384(11) Uani 1 1 d . . . . .
C22 C 0.5225(2) 1.1539(3) 0.22643(16) 0.0414(11) Uani 1 1 d . U . . .
C23 C 0.4940(2) 1.1650(3) 0.18955(17) 0.0457(12) Uani 1 1 d . U . . .
H23 H 0.503879 1.125890 0.169388 0.055 Uiso 1 1 calc R U . . .
C24 C 0.4514(3) 1.2328(4) 0.1820(2) 0.0557(14) Uani 1 1 d . U . . .
H24 H 0.431719 1.239733 0.156802 0.067 Uiso 1 1 calc R U . . .
C25 C 0.4376(3) 1.2904(4) 0.2113(2) 0.0560(14) Uani 1 1 d . U . . .
C26 C 0.4668(3) 1.2816(4) 0.2479(2) 0.0543(13) Uani 1 1 d . U . . .
H26 H 0.457846 1.321910 0.267743 0.065 Uiso 1 1 calc R U . . .
C27 C 0.5094(3) 1.2133(3) 0.25548(17) 0.0449(11) Uani 1 1 d . U . . .
H27 H 0.529576 1.207169 0.280557 0.054 Uiso 1 1 calc R U . . .
C28 C 0.3925(3) 1.3628(5) 0.2033(3) 0.0774(19) Uani 1 1 d . U . . .
C29 C 0.6580(2) 0.6949(3) 0.19160(14) 0.0358(10) Uani 1 1 d . . . . .
C30 C 0.6039(2) 0.6819(3) 0.16757(15) 0.0408(11) Uani 1 1 d . . . . .
C31 C 0.6069(3) 0.6812(4) 0.12794(16) 0.0526(14) Uani 1 1 d . . . . .
C32 C 0.6660(4) 0.6931(4) 0.11138(16) 0.0597(16) Uani 1 1 d . . . . .
C33 C 0.7205(3) 0.7046(4) 0.13406(17) 0.0636(18) Uani 1 1 d . . . . .
C34 C 0.7170(3) 0.7048(4) 0.17413(17) 0.0534(15) Uani 1 1 d . . . . .
C35 C 0.8095(3) 0.6567(5) 0.35642(18) 0.0609(17) Uani 1 1 d . . . . .
H35A H 0.829264 0.654215 0.382707 0.091 Uiso 1 1 calc R U . . .
H35B H 0.785695 0.711087 0.352974 0.091 Uiso 1 1 calc R U . . .
H35C H 0.843608 0.653361 0.337457 0.091 Uiso 1 1 calc R U . . .
C36 C 0.7996(3) 0.4954(5) 0.3559(2) 0.069(2) Uani 1 1 d . . . . .
H36A H 0.820578 0.494539 0.381868 0.103 Uiso 1 1 calc R U . . .
H36B H 0.832805 0.491427 0.336369 0.103 Uiso 1 1 calc R U . . .
H36C H 0.769852 0.446283 0.353002 0.103 Uiso 1 1 calc R U . . .
C37 C 0.5393(2) 0.6566(3) 0.45719(13) 0.0344(10) Uani 1 1 d . . . . .
C38 C 0.5607(2) 0.6905(3) 0.49229(15) 0.0413(11) Uani 1 1 d . . . . .
C39 C 0.5297(3) 0.6721(4) 0.52646(14) 0.0460(13) Uani 1 1 d . . . . .
C40 C 0.4778(3) 0.6158(4) 0.52558(14) 0.0456(13) Uani 1 1 d . . . . .
C41 C 0.4549(2) 0.5829(3) 0.49122(15) 0.0424(11) Uani 1 1 d . . . . .
C42 C 0.4861(2) 0.6022(3) 0.45740(13) 0.0358(10) Uani 1 1 d . . . . .
C43 C 0.4022(2) 0.8758(3) 0.36778(13) 0.0304(9) Uani 1 1 d . . . . .
C44 C 0.3518(2) 0.9152(3) 0.36615(14) 0.0324(9) Uani 1 1 d . . . . .
C45 C 0.2917(2) 0.9618(3) 0.36421(14) 0.0344(10) Uani 1 1 d . . . . .
C46 C 0.2697(2) 1.0003(3) 0.32992(15) 0.0383(11) Uani 1 1 d . . . . .
H46 H 0.293699 0.993666 0.307179 0.046 Uiso 1 1 calc R U . . .
C47 C 0.2128(2) 1.0487(3) 0.32840(18) 0.0463(13) Uani 1 1 d . . . . .
H47 H 0.198633 1.075992 0.304908 0.056 Uiso 1 1 calc R U . . .
C48 C 0.1768(2) 1.0568(4) 0.36137(19) 0.0519(14) Uani 1 1 d . U . . .
C49 C 0.1971(3) 1.0170(4) 0.39517(18) 0.0558(15) Uani 1 1 d . . . . .
H49 H 0.171798 1.022025 0.417483 0.067 Uiso 1 1 calc R U . . .
C50 C 0.2544(2) 0.9693(4) 0.39717(16) 0.0477(13) Uani 1 1 d . . . . .
H50 H 0.268182 0.941961 0.420741 0.057 Uiso 1 1 calc R U . . .
C51 C 0.1175(4) 1.1107(5) 0.3603(3) 0.082(2) Uani 1 1 d . U . . .
Pd1_1 Pd 0.36517(2) 1.06506(2) 0.24794(2) 0.02998(9) Uani 1 1 d . . . . .
F1_1 F 0.6344(2) 0.3836(3) 0.37228(14) 0.0914(14) Uani 1 1 d . . . . .
F2_1 F 0.5502(3) 0.3152(3) 0.36199(16) 0.1049(16) Uani 1 1 d . . . . .
F3_1 F 0.6178(3) 0.3102(3) 0.31975(12) 0.122(2) Uani 1 1 d . . . . .
F4_1 F 0.53993(13) 0.9651(2) 0.14624(9) 0.0489(7) Uani 1 1 d . . . . .
F5_1 F 0.58724(15) 0.8790(2) 0.08589(10) 0.0614(9) Uani 1 1 d . . . . .
F6_1 F 0.5061(2) 0.7887(3) 0.03742(10) 0.0734(11) Uani 1 1 d . . . . .
F7_1 F 0.3766(2) 0.7868(3) 0.04923(11) 0.0794(12) Uani 1 1 d . . . . .
F8_1 F 0.32903(14) 0.8700(2) 0.11037(10) 0.0598(9) Uani 1 1 d . . . . .
F9_1 F 0.30474(17) 1.1591(2) 0.39552(11) 0.0632(9) Uani 1 1 d . . . . .
F10_1 F 0.27534(19) 1.2718(3) 0.45128(12) 0.0810(12) Uani 1 1 d . . . . .
F11_1 F 0.3033(2) 1.4425(3) 0.44309(13) 0.0922(15) Uani 1 1 d . . . . .
F12_1 F 0.3622(2) 1.4986(2) 0.37872(13) 0.0780(12) Uani 1 1 d . . . . .
F13_1 F 0.39106(17) 1.3864(2) 0.32258(11) 0.0621(9) Uani 1 1 d . . . . .
F14_1 F 0.8618(3) 0.8975(7) 0.4699(3) 0.225(5) Uani 1 1 d . . . . .
F15_1 F 0.8062(3) 0.7853(5) 0.47937(19) 0.151(3) Uani 1 1 d . . . . .
F16_1 F 0.8010(4) 0.8888(5) 0.51595(16) 0.168(3) Uani 1 1 d . . . . .
N1_1 N 0.40695(16) 0.9499(2) 0.23678(11) 0.0296(8) Uani 1 1 d . . . . .
N2_1 N 0.32991(17) 1.0639(2) 0.19294(12) 0.0351(9) Uani 1 1 d . . . . .
N3_1 N 0.30968(17) 1.1690(2) 0.25920(12) 0.0358(9) Uani 1 1 d . . . . .
N4_1 N 0.41555(16) 1.0814(2) 0.29931(11) 0.0317(8) Uani 1 1 d . . . . .
C1_1 C 0.41845(19) 0.8860(3) 0.26213(13) 0.0285(9) Uani 1 1 d . . . . .
H1_1 H 0.410057 0.889010 0.288977 0.034 Uiso 1 1 calc R U . . .
C2_1 C 0.44489(19) 0.8130(3) 0.24355(13) 0.0297(9) Uani 1 1 d . . . . .
C3_1 C 0.44936(19) 0.8359(3) 0.20484(13) 0.0297(9) Uani 1 1 d . . . . .
H3_1 H 0.466285 0.801417 0.184840 0.036 Uiso 1 1 calc R U . . .
C4_1 C 0.42419(19) 0.9196(3) 0.20090(13) 0.0293(9) Uani 1 1 d . . . . .
C5_1 C 0.4073(2) 0.9621(3) 0.16558(14) 0.0341(10) Uani 1 1 d . . . . .
C6_1 C 0.3639(2) 1.0295(3) 0.16178(15) 0.0384(11) Uani 1 1 d . . . . .
C7_1 C 0.3374(3) 1.0661(4) 0.12659(16) 0.0479(13) Uani 1 1 d . . . . .
H7_1 H 0.351905 1.056274 0.101155 0.057 Uiso 1 1 calc R U . . .
C8_1 C 0.2871(3) 1.1180(4) 0.13669(16) 0.0519(14) Uani 1 1 d . . . . .
H8_1 H 0.259773 1.150701 0.119396 0.062 Uiso 1 1 calc R U . . .
C9_1 C 0.2831(2) 1.1143(3) 0.17757(15) 0.0405(11) Uani 1 1 d . . . . .
C10_1 C 0.2309(2) 1.1512(3) 0.20222(16) 0.0422(11) Uani 1 1 d . . . . .
C11_1 C 0.2572(2) 1.1951(3) 0.23808(16) 0.0391(11) Uani 1 1 d . . . . .
C12_1 C 0.2258(3) 1.2627(4) 0.25760(19) 0.0539(15) Uani 1 1 d . . . . .
H12_1 H 0.187946 1.292634 0.248496 0.065 Uiso 1 1 calc R U . . .
C13_1 C 0.2590(3) 1.2770(4) 0.29141(19) 0.0518(14) Uani 1 1 d . . . . .
H13_1 H 0.248716 1.318470 0.310501 0.062 Uiso 1 1 calc R U . . .
C14_1 C 0.3123(2) 1.2186(3) 0.29329(16) 0.0384(11) Uani 1 1 d . . . . .
C15_1 C 0.3565(2) 1.2082(3) 0.32404(16) 0.0375(11) Uani 1 1 d . . . . .
C16_1 C 0.4062(2) 1.1460(3) 0.32696(15) 0.0344(10) Uani 1 1 d . . . . .
C17_1 C 0.4559(2) 1.1417(3) 0.35612(15) 0.0381(10) Uani 1 1 d . . . . .
H17_1 H 0.460402 1.177266 0.378494 0.046 Uiso 1 1 calc R U . . .
C18_1 C 0.4971(2) 1.0752(3) 0.34583(14) 0.0340(10) Uani 1 1 d . . . . .
C19_1 C 0.4703(2) 1.0412(3) 0.31074(14) 0.0319(9) Uani 1 1 d . . . . .
H19_1 H 0.489035 0.995021 0.296888 0.038 Uiso 1 1 calc R U . . .
C20_1 C 0.46335(19) 0.7323(3) 0.26076(13) 0.0293(9) Uani 1 1 d . . . . .
C21_1 C 0.4801(2) 0.6650(3) 0.27454(13) 0.0315(9) Uani 1 1 d . . . . .
C22_1 C 0.5060(2) 0.5871(3) 0.29131(13) 0.0285(9) Uani 1 1 d . . . . .
C23_1 C 0.5420(2) 0.5306(3) 0.26914(14) 0.0364(10) Uani 1 1 d . . . . .
H23_1 H 0.546839 0.541928 0.242341 0.044 Uiso 1 1 calc R U . . .
C24_1 C 0.5707(2) 0.4583(3) 0.28582(14) 0.0395(11) Uani 1 1 d . . . . .
H24_1 H 0.595397 0.420301 0.270591 0.047 Uiso 1 1 calc R U . . .
C25_1 C 0.5633(2) 0.4413(3) 0.32490(14) 0.0388(11) Uani 1 1 d . . . . .
C26_1 C 0.5263(2) 0.4963(3) 0.34688(14) 0.0393(11) Uani 1 1 d . . . . .
H26_1 H 0.520918 0.484121 0.373549 0.047 Uiso 1 1 calc R U . . .
C27_1 C 0.4975(2) 0.5682(3) 0.33040(13) 0.0329(9) Uani 1 1 d . . . . .
H27_1 H 0.471709 0.605004 0.345565 0.039 Uiso 1 1 calc R U . . .
C28_1 C 0.5945(3) 0.3646(4) 0.34357(17) 0.0549(15) Uani 1 1 d . . . . .
C29_1 C 0.4327(2) 0.9211(3) 0.12989(13) 0.0340(10) Uani 1 1 d . . . . .
C30_1 C 0.4980(2) 0.9215(3) 0.12266(14) 0.0388(11) Uani 1 1 d . . . . .
C31_1 C 0.5231(2) 0.8776(4) 0.09171(16) 0.0458(12) Uani 1 1 d . . . . .
C32_1 C 0.4821(3) 0.8321(4) 0.06713(16) 0.0509(13) Uani 1 1 d . . . . .
C33_1 C 0.4169(3) 0.8307(4) 0.07311(16) 0.0511(13) Uani 1 1 d . . . . .
C34_1 C 0.3931(2) 0.8757(4) 0.10417(15) 0.0425(11) Uani 1 1 d . . . . .
C35_1 C 0.1877(2) 1.0745(4) 0.21486(18) 0.0486(13) Uani 1 1 d . . . . .
H35A_1 H 0.153290 1.096279 0.231078 0.073 Uiso 1 1 calc R U . . .
H35B_1 H 0.214388 1.032745 0.229662 0.073 Uiso 1 1 calc R U . . .
H35C_1 H 0.168163 1.046341 0.191793 0.073 Uiso 1 1 calc R U . . .
C36_1 C 0.1880(3) 1.2141(4) 0.17750(18) 0.0548(15) Uani 1 1 d . . . . .
H36A_1 H 0.151969 1.234339 0.192787 0.082 Uiso 1 1 calc R U . . .
H36B_1 H 0.170818 1.184105 0.154280 0.082 Uiso 1 1 calc R U . . .
H36C_1 H 0.214190 1.263587 0.169782 0.082 Uiso 1 1 calc R U . . .
C37_1 C 0.3483(2) 1.2688(3) 0.35742(17) 0.0444(12) Uani 1 1 d . . . . .
C38_1 C 0.3197(2) 1.2421(4) 0.39101(18) 0.0495(13) Uani 1 1 d . . . . .
C39_1 C 0.3044(3) 1.2997(5) 0.41977(19) 0.0591(16) Uani 1 1 d . . . . .
C40_1 C 0.3184(3) 1.3853(5) 0.4154(2) 0.0640(19) Uani 1 1 d . . . . .
C41_1 C 0.3484(3) 1.4142(4) 0.3828(2) 0.0587(16) Uani 1 1 d . . . . .
C42_1 C 0.3627(3) 1.3556(4) 0.35434(19) 0.0518(14) Uani 1 1 d . . . . .
C43_1 C 0.5545(2) 1.0452(3) 0.36623(14) 0.0371(10) Uani 1 1 d . . . . .
C44_1 C 0.6014(2) 1.0192(3) 0.38418(14) 0.0388(11) Uani 1 1 d . . . . .
C45_1 C 0.6538(2) 0.9834(3) 0.40759(14) 0.0379(11) Uani 1 1 d . . . . .
C46_1 C 0.6665(3) 0.8954(4) 0.40683(16) 0.0456(12) Uani 1 1 d . . . . .
H46_1 H 0.641362 0.859466 0.389745 0.055 Uiso 1 1 calc R U . . .
C47_1 C 0.7151(3) 0.8586(4) 0.43040(17) 0.0539(14) Uani 1 1 d . . . . .
H47_1 H 0.723026 0.798194 0.429395 0.065 Uiso 1 1 calc R U . . .
C48_1 C 0.7514(3) 0.9098(5) 0.45498(17) 0.0584(16) Uani 1 1 d . . . . .
C49_1 C 0.7407(3) 0.9970(5) 0.45642(17) 0.0632(17) Uani 1 1 d . . . . .
H49_1 H 0.766196 1.031794 0.473820 0.076 Uiso 1 1 calc R U . . .
C50_1 C 0.6925(3) 1.0352(4) 0.43252(16) 0.0523(14) Uani 1 1 d . . . . .
H50_1 H 0.686017 1.095903 0.433147 0.063 Uiso 1 1 calc R U . . .
C51_1 C 0.8054(4) 0.8719(7) 0.4808(3) 0.093(3) Uani 1 1 d . . . . .
C1_2 C 0.8091(4) 0.8150(5) 0.2736(2) 0.0720(19) Uani 1 1 d . . . . .
H1A_2 H 0.770737 0.782922 0.281348 0.108 Uiso 1 1 calc R U . . .
H1B_2 H 0.842248 0.774243 0.265345 0.108 Uiso 1 1 calc R U . . .
H1C_2 H 0.797090 0.853904 0.252134 0.108 Uiso 1 1 calc R U . . .
C2_2 C 0.8351(3) 0.8655(4) 0.30661(16) 0.0501(13) Uani 1 1 d . . . . .
C3_2 C 0.8998(3) 0.8742(4) 0.31444(17) 0.0538(14) Uani 1 1 d . . . . .
H3_2 H 0.929426 0.845809 0.298330 0.065 Uiso 1 1 calc R U . . .
C4_2 C 0.9240(4) 0.9241(5) 0.3457(2) 0.076(2) Uani 1 1 d . . . . .
H4_2 H 0.969581 0.930002 0.350161 0.091 Uiso 1 1 calc R U . . .
C5_2 C 0.8827(4) 0.9640(5) 0.3696(2) 0.0730(19) Uani 1 1 d . . . . .
H5_2 H 0.898614 0.997005 0.391126 0.088 Uiso 1 1 calc R U . . .
C6_2 C 0.8169(3) 0.9553(4) 0.3617(2) 0.0621(16) Uani 1 1 d . . . . .
H6_2 H 0.787711 0.983432 0.378141 0.075 Uiso 1 1 calc R U . . .
C7_2 C 0.7920(3) 0.9080(4) 0.33130(19) 0.0594(16) Uani 1 1 d . . . . .
H7_2 H 0.746425 0.903668 0.326721 0.071 Uiso 1 1 calc R U . . .
C1_3 C 0.2399(7) 0.6318(10) 0.4897(5) 0.183(6) Uani 1 1 d . . . . .
H1A_3 H 0.241901 0.587083 0.509807 0.274 Uiso 1 1 calc R U . . .
H1B_3 H 0.245159 0.605138 0.464251 0.274 Uiso 1 1 calc R U . . .
H1C_3 H 0.197860 0.661247 0.489974 0.274 Uiso 1 1 calc R U . . .
C2_3 C 0.2936(5) 0.6965(6) 0.4975(3) 0.087(2) Uani 1 1 d . . . . .
C3_3 C 0.3250(4) 0.7019(5) 0.5326(3) 0.080(2) Uani 1 1 d . . . . .
H3_3 H 0.313435 0.663163 0.552515 0.096 Uiso 1 1 calc R U . . .
C4_3 C 0.3725(4) 0.7609(5) 0.5401(3) 0.085(2) Uani 1 1 d . . . . .
H4_3 H 0.394067 0.762677 0.564955 0.102 Uiso 1 1 calc R U . . .
C5_3 C 0.3897(4) 0.8193(5) 0.5112(3) 0.082(2) Uani 1 1 d . . . . .
H5_3 H 0.422549 0.861186 0.516410 0.098 Uiso 1 1 calc R U . . .
C6_3 C 0.3583(4) 0.8154(6) 0.4752(3) 0.083(2) Uani 1 1 d . . . . .
H6_3 H 0.369591 0.855349 0.455697 0.099 Uiso 1 1 calc R U . . .
C7_3 C 0.3110(5) 0.7545(7) 0.4671(3) 0.102(3) Uani 1 1 d . . . . .
H7_3 H 0.290351 0.750920 0.442040 0.123 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 0.0181 0.0091 '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'
H H 0.0000 0.0000 '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'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.26434/chemrxiv-2023-927xz 2023
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0.00 -3.00 1.00 0.1210
0.00 3.00 -1.00 0.1500
1.00 0.00 0.00 0.0180
-2.00 0.00 1.00 0.0210
0.00 0.00 1.00 0.0180
0.00 0.00 -1.00 0.0170
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 Pd1 N3 171.23(14) . . ?
N1 Pd1 N4 93.65(14) . . ?
N2 Pd1 N1 87.85(14) . . ?
N2 Pd1 N3 89.68(15) . . ?
N2 Pd1 N4 166.51(15) . . ?
N3 Pd1 N4 90.72(14) . . ?
C1 N1 Pd1 128.3(3) . . ?
C1 N1 C4 106.4(4) . . ?
C4 N1 Pd1 125.3(3) . . ?
C6 N2 Pd1 122.5(3) . . ?
C9 N2 Pd1 126.5(3) . . ?
C9 N2 C6 107.5(4) . . ?
C11 N3 Pd1 126.7(3) . . ?
C11 N3 C14 106.2(4) . . ?
C14 N3 Pd1 126.8(3) . . ?
C16 N4 Pd1 125.6(3) . . ?
C19 N4 Pd1 126.9(3) . . ?
C19 N4 C16 106.8(3) . . ?
N1 C1 H1 124.6 . . ?
N1 C1 C2 110.8(4) . . ?
C2 C1 H1 124.6 . . ?
C1 C2 C20 126.0(4) . . ?
C3 C2 C1 106.0(4) . . ?
C3 C2 C20 127.8(4) . . ?
C2 C3 H3 126.2 . . ?
C2 C3 C4 107.5(4) . . ?
C4 C3 H3 126.2 . . ?
N1 C4 C3 109.1(4) . . ?
N1 C4 C5 122.9(4) . . ?
C3 C4 C5 127.3(4) . . ?
C4 C5 C29 115.5(4) . . ?
C6 C5 C4 126.3(4) . . ?
C6 C5 C29 117.5(4) . . ?
N2 C6 C7 107.6(4) . . ?
C5 C6 N2 123.1(4) . . ?
C5 C6 C7 128.5(4) . . ?
C6 C7 H7 126.2 . . ?
C8 C7 C6 107.7(5) . . ?
C8 C7 H7 126.2 . . ?
C7 C8 H8 126.4 . . ?
C7 C8 C9 107.2(4) . . ?
C9 C8 H8 126.4 . . ?
N2 C9 C8 110.0(5) . . ?
N2 C9 C10 122.4(4) . . ?
C8 C9 C10 127.3(4) . . ?
C9 C10 C11 112.3(4) . . ?
C9 C10 C35 107.7(4) . . ?
C9 C10 C36 110.3(5) . . ?
C11 C10 C35 107.4(5) . . ?
C11 C10 C36 110.2(4) . . ?
C36 C10 C35 108.7(5) . . ?
N3 C11 C10 124.2(4) . . ?
N3 C11 C12 110.7(4) . . ?
C12 C11 C10 124.9(4) . . ?
C11 C12 H12 126.5 . . ?
C13 C12 C11 107.1(4) . . ?
C13 C12 H12 126.5 . . ?
C12 C13 H13 126.5 . . ?
C12 C13 C14 107.1(4) . . ?
C14 C13 H13 126.5 . . ?
N3 C14 C13 108.9(4) . . ?
C15 C14 N3 124.7(4) . . ?
C15 C14 C13 126.4(4) . . ?
C14 C15 C16 126.8(4) . . ?
C14 C15 C37 117.9(4) . . ?
C16 C15 C37 115.2(4) . . ?
N4 C16 C15 125.2(4) . . ?
N4 C16 C17 109.0(4) . . ?
C15 C16 C17 125.7(4) . . ?
C16 C17 H17 126.2 . . ?
C18 C17 C16 107.5(4) . . ?
C18 C17 H17 126.2 . . ?
C17 C18 C19 105.9(4) . . ?
C17 C18 C43 126.5(4) . . ?
C43 C18 C19 127.7(4) . . ?
N4 C19 C18 110.8(4) . . ?
N4 C19 H19 124.6 . . ?
C18 C19 H19 124.6 . . ?
C21 C20 C2 173.9(5) . . ?
C20 C21 C22 170.5(5) . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 C27 119.3(5) . . ?
C27 C22 C21 120.3(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.5(6) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.7(6) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C28 119.8(7) . . ?
C26 C25 C24 120.5(5) . . ?
C26 C25 C28 119.7(7) . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.7(6) . . ?
C27 C26 H26 120.2 . . ?
C22 C27 H27 119.8 . . ?
C26 C27 C22 120.3(6) . . ?
C26 C27 H27 119.8 . . ?
F1 C28 F2 99.9(6) . . ?
F1 C28 C25 115.8(7) . . ?
F2 C28 C25 113.6(7) . . ?
F3 C28 F1 107.5(8) . . ?
F3 C28 F2 104.6(8) . . ?
F3 C28 C25 113.9(5) . . ?
C30 C29 C5 122.8(4) . . ?
C30 C29 C34 117.2(5) . . ?
C34 C29 C5 119.9(4) . . ?
F4 C30 C29 119.1(4) . . ?
F4 C30 C31 118.6(5) . . ?
C31 C30 C29 122.3(5) . . ?
F5 C31 C30 120.8(5) . . ?
F5 C31 C32 120.1(5) . . ?
C30 C31 C32 119.1(5) . . ?
F6 C32 C31 119.4(6) . . ?
F6 C32 C33 120.3(6) . . ?
C33 C32 C31 120.3(5) . . ?
F7 C33 C32 121.1(5) . . ?
F7 C33 C34 118.8(6) . . ?
C32 C33 C34 120.1(5) . . ?
F8 C34 C29 120.3(5) . . ?
F8 C34 C33 118.7(5) . . ?
C29 C34 C33 120.9(6) . . ?
C10 C35 H35A 109.5 . . ?
C10 C35 H35B 109.5 . . ?
C10 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C10 C36 H36A 109.5 . . ?
C10 C36 H36B 109.5 . . ?
C10 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C15 122.9(4) . . ?
C38 C37 C42 117.0(4) . . ?
C42 C37 C15 120.0(4) . . ?
F9 C38 C37 120.1(5) . . ?
F9 C38 C39 118.3(5) . . ?
C37 C38 C39 121.6(5) . . ?
F10 C39 C38 120.3(5) . . ?
F10 C39 C40 120.2(5) . . ?
C40 C39 C38 119.5(5) . . ?
F11 C40 C39 119.7(5) . . ?
F11 C40 C41 120.3(5) . . ?
C41 C40 C39 120.0(5) . . ?
F12 C41 C40 120.5(5) . . ?
F12 C41 C42 119.7(5) . . ?
C40 C41 C42 119.7(5) . . ?
F13 C42 C37 120.5(4) . . ?
F13 C42 C41 117.5(4) . . ?
C37 C42 C41 122.0(5) . . ?
C44 C43 C18 175.3(5) . . ?
C43 C44 C45 179.8(6) . . ?
C46 C45 C44 120.7(4) . . ?
C46 C45 C50 119.1(4) . . ?
C50 C45 C44 120.3(4) . . ?
C45 C46 H46 119.6 . . ?
C45 C46 C47 120.7(5) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 120.1 . . ?
C48 C47 C46 119.7(5) . . ?
C48 C47 H47 120.1 . . ?
C47 C48 C51 119.9(6) . . ?
C49 C48 C47 120.1(5) . . ?
C49 C48 C51 120.0(6) . . ?
C48 C49 H49 119.7 . . ?
C48 C49 C50 120.7(5) . . ?
C50 C49 H49 119.7 . . ?
C45 C50 H50 120.2 . . ?
C49 C50 C45 119.6(5) . . ?
C49 C50 H50 120.2 . . ?
F14 C51 C48 113.4(7) . . ?
F15 C51 F14 100.8(7) . . ?
F15 C51 C48 113.4(7) . . ?
F16 C51 F14 102.9(8) . . ?
F16 C51 F15 110.8(9) . . ?
F16 C51 C48 114.2(7) . . ?
N1_1 Pd1_1 N4_1 93.95(14) . . ?
N2_1 Pd1_1 N1_1 87.31(15) . . ?
N2_1 Pd1_1 N3_1 90.14(16) . . ?
N2_1 Pd1_1 N4_1 168.27(15) . . ?
N3_1 Pd1_1 N1_1 170.59(14) . . ?
N3_1 Pd1_1 N4_1 90.39(15) . . ?
C1_1 N1_1 Pd1_1 126.4(3) . . ?
C1_1 N1_1 C4_1 106.9(4) . . ?
C4_1 N1_1 Pd1_1 126.5(3) . . ?
C6_1 N2_1 Pd1_1 123.5(3) . . ?
C9_1 N2_1 Pd1_1 126.9(4) . . ?
C9_1 N2_1 C6_1 107.0(4) . . ?
C11_1 N3_1 Pd1_1 125.9(3) . . ?
C11_1 N3_1 C14_1 107.1(4) . . ?
C14_1 N3_1 Pd1_1 126.4(3) . . ?
C16_1 N4_1 Pd1_1 127.1(3) . . ?
C19_1 N4_1 Pd1_1 126.6(3) . . ?
C19_1 N4_1 C16_1 105.6(4) . . ?
N1_1 C1_1 H1_1 124.6 . . ?
N1_1 C1_1 C2_1 110.8(4) . . ?
C2_1 C1_1 H1_1 124.6 . . ?
C1_1 C2_1 C20_1 127.6(4) . . ?
C3_1 C2_1 C1_1 105.8(4) . . ?
C3_1 C2_1 C20_1 126.6(4) . . ?
C2_1 C3_1 H3_1 126.5 . . ?
C2_1 C3_1 C4_1 106.9(4) . . ?
C4_1 C3_1 H3_1 126.5 . . ?
N1_1 C4_1 C3_1 109.5(4) . . ?
N1_1 C4_1 C5_1 123.4(4) . . ?
C3_1 C4_1 C5_1 126.2(4) . . ?
C4_1 C5_1 C29_1 115.4(4) . . ?
C6_1 C5_1 C4_1 124.8(4) . . ?
C6_1 C5_1 C29_1 119.3(4) . . ?
N2_1 C6_1 C7_1 108.2(4) . . ?
C5_1 C6_1 N2_1 123.6(4) . . ?
C5_1 C6_1 C7_1 127.4(5) . . ?
C6_1 C7_1 H7_1 126.7 . . ?
C8_1 C7_1 C6_1 106.6(5) . . ?
C8_1 C7_1 H7_1 126.7 . . ?
C7_1 C8_1 H8_1 126.1 . . ?
C7_1 C8_1 C9_1 107.7(5) . . ?
C9_1 C8_1 H8_1 126.1 . . ?
N2_1 C9_1 C8_1 110.4(4) . . ?
N2_1 C9_1 C10_1 121.2(4) . . ?
C8_1 C9_1 C10_1 128.1(4) . . ?
C9_1 C10_1 C35_1 107.4(4) . . ?
C9_1 C10_1 C36_1 109.3(4) . . ?
C11_1 C10_1 C9_1 113.3(4) . . ?
C11_1 C10_1 C35_1 107.9(4) . . ?
C11_1 C10_1 C36_1 110.5(4) . . ?
C36_1 C10_1 C35_1 108.3(4) . . ?
N3_1 C11_1 C10_1 124.8(4) . . ?
N3_1 C11_1 C12_1 109.8(5) . . ?
C12_1 C11_1 C10_1 124.9(4) . . ?
C11_1 C12_1 H12_1 126.1 . . ?
C13_1 C12_1 C11_1 107.9(5) . . ?
C13_1 C12_1 H12_1 126.1 . . ?
C12_1 C13_1 H13_1 126.2 . . ?
C12_1 C13_1 C14_1 107.5(5) . . ?
C14_1 C13_1 H13_1 126.2 . . ?
N3_1 C14_1 C13_1 107.8(4) . . ?
C15_1 C14_1 N3_1 125.7(4) . . ?
C15_1 C14_1 C13_1 126.5(5) . . ?
C14_1 C15_1 C16_1 126.3(5) . . ?
C14_1 C15_1 C37_1 115.2(4) . . ?
C16_1 C15_1 C37_1 118.5(4) . . ?
N4_1 C16_1 C15_1 124.0(4) . . ?
N4_1 C16_1 C17_1 109.6(4) . . ?
C15_1 C16_1 C17_1 126.3(5) . . ?
C16_1 C17_1 H17_1 126.6 . . ?
C18_1 C17_1 C16_1 106.8(4) . . ?
C18_1 C17_1 H17_1 126.6 . . ?
C17_1 C18_1 C19_1 105.8(4) . . ?
C17_1 C18_1 C43_1 128.1(5) . . ?
C19_1 C18_1 C43_1 126.1(4) . . ?
N4_1 C19_1 C18_1 112.1(4) . . ?
N4_1 C19_1 H19_1 123.9 . . ?
C18_1 C19_1 H19_1 123.9 . . ?
C21_1 C20_1 C2_1 178.3(5) . . ?
C20_1 C21_1 C22_1 174.9(5) . . ?
C23_1 C22_1 C21_1 120.3(4) . . ?
C23_1 C22_1 C27_1 119.2(4) . . ?
C27_1 C22_1 C21_1 120.4(4) . . ?
C22_1 C23_1 H23_1 119.7 . . ?
C24_1 C23_1 C22_1 120.5(4) . . ?
C24_1 C23_1 H23_1 119.7 . . ?
C23_1 C24_1 H24_1 120.1 . . ?
C23_1 C24_1 C25_1 119.8(4) . . ?
C25_1 C24_1 H24_1 120.1 . . ?
C24_1 C25_1 C26_1 119.9(4) . . ?
C24_1 C25_1 C28_1 120.7(4) . . ?
C26_1 C25_1 C28_1 119.4(5) . . ?
C25_1 C26_1 H26_1 119.7 . . ?
C27_1 C26_1 C25_1 120.6(4) . . ?
C27_1 C26_1 H26_1 119.7 . . ?
C22_1 C27_1 H27_1 120.0 . . ?
C26_1 C27_1 C22_1 120.0(4) . . ?
C26_1 C27_1 H27_1 120.0 . . ?
F1_1 C28_1 F2_1 100.8(5) . . ?
F1_1 C28_1 C25_1 113.7(5) . . ?
F2_1 C28_1 C25_1 111.4(5) . . ?
F3_1 C28_1 F1_1 113.3(6) . . ?
F3_1 C28_1 F2_1 101.8(6) . . ?
F3_1 C28_1 C25_1 114.4(5) . . ?
C30_1 C29_1 C5_1 121.5(4) . . ?
C34_1 C29_1 C5_1 121.9(4) . . ?
C34_1 C29_1 C30_1 116.4(5) . . ?
F4_1 C30_1 C29_1 120.1(4) . . ?
F4_1 C30_1 C31_1 117.6(4) . . ?
C29_1 C30_1 C31_1 122.4(5) . . ?
F5_1 C31_1 C30_1 120.5(5) . . ?
F5_1 C31_1 C32_1 120.2(5) . . ?
C32_1 C31_1 C30_1 119.4(5) . . ?
F6_1 C32_1 C31_1 119.7(5) . . ?
F6_1 C32_1 C33_1 120.2(5) . . ?
C31_1 C32_1 C33_1 120.1(5) . . ?
F7_1 C33_1 C32_1 120.5(5) . . ?
F7_1 C33_1 C34_1 120.3(5) . . ?
C32_1 C33_1 C34_1 119.2(5) . . ?
F8_1 C34_1 C29_1 119.4(5) . . ?
F8_1 C34_1 C33_1 118.0(5) . . ?
C29_1 C34_1 C33_1 122.5(5) . . ?
C10_1 C35_1 H35A_1 109.5 . . ?
C10_1 C35_1 H35B_1 109.5 . . ?
C10_1 C35_1 H35C_1 109.5 . . ?
H35A_1 C35_1 H35B_1 109.5 . . ?
H35A_1 C35_1 H35C_1 109.5 . . ?
H35B_1 C35_1 H35C_1 109.5 . . ?
C10_1 C36_1 H36A_1 109.5 . . ?
C10_1 C36_1 H36B_1 109.5 . . ?
C10_1 C36_1 H36C_1 109.5 . . ?
H36A_1 C36_1 H36B_1 109.5 . . ?
H36A_1 C36_1 H36C_1 109.5 . . ?
H36B_1 C36_1 H36C_1 109.5 . . ?
C38_1 C37_1 C15_1 121.4(5) . . ?
C42_1 C37_1 C15_1 121.2(5) . . ?
C42_1 C37_1 C38_1 117.1(5) . . ?
F9_1 C38_1 C37_1 119.6(5) . . ?
F9_1 C38_1 C39_1 118.6(6) . . ?
C39_1 C38_1 C37_1 121.8(6) . . ?
F10_1 C39_1 C38_1 120.0(6) . . ?
F10_1 C39_1 C40_1 120.5(6) . . ?
C40_1 C39_1 C38_1 119.5(6) . . ?
F11_1 C40_1 C39_1 120.3(7) . . ?
F11_1 C40_1 C41_1 119.2(7) . . ?
C39_1 C40_1 C41_1 120.5(6) . . ?
F12_1 C41_1 C40_1 120.3(6) . . ?
F12_1 C41_1 C42_1 120.8(7) . . ?
C42_1 C41_1 C40_1 118.9(6) . . ?
F13_1 C42_1 C37_1 120.5(5) . . ?
F13_1 C42_1 C41_1 117.3(5) . . ?
C41_1 C42_1 C37_1 122.2(6) . . ?
C44_1 C43_1 C18_1 178.0(5) . . ?
C43_1 C44_1 C45_1 175.0(5) . . ?
C46_1 C45_1 C44_1 120.5(5) . . ?
C46_1 C45_1 C50_1 117.9(5) . . ?
C50_1 C45_1 C44_1 121.5(5) . . ?
C45_1 C46_1 H46_1 119.2 . . ?
C45_1 C46_1 C47_1 121.7(5) . . ?
C47_1 C46_1 H46_1 119.2 . . ?
C46_1 C47_1 H47_1 120.3 . . ?
C48_1 C47_1 C46_1 119.5(6) . . ?
C48_1 C47_1 H47_1 120.3 . . ?
C47_1 C48_1 C49_1 120.7(5) . . ?
C47_1 C48_1 C51_1 120.9(7) . . ?
C49_1 C48_1 C51_1 118.4(7) . . ?
C48_1 C49_1 H49_1 119.7 . . ?
C48_1 C49_1 C50_1 120.5(6) . . ?
C50_1 C49_1 H49_1 119.7 . . ?
C45_1 C50_1 H50_1 120.2 . . ?
C49_1 C50_1 C45_1 119.7(6) . . ?
C49_1 C50_1 H50_1 120.2 . . ?
F14_1 C51_1 F15_1 106.4(10) . . ?
F14_1 C51_1 C48_1 110.8(7) . . ?
F15_1 C51_1 C48_1 112.0(8) . . ?
F16_1 C51_1 F14_1 108.5(9) . . ?
F16_1 C51_1 F15_1 104.4(8) . . ?
F16_1 C51_1 C48_1 114.3(8) . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C2_2 C1_2 H1A_2 109.5 . . ?
C2_2 C1_2 H1B_2 109.5 . . ?
C2_2 C1_2 H1C_2 109.5 . . ?
C3_2 C2_2 C1_2 122.2(6) . . ?
C3_2 C2_2 C7_2 117.9(6) . . ?
C7_2 C2_2 C1_2 119.9(6) . . ?
C2_2 C3_2 H3_2 119.2 . . ?
C2_2 C3_2 C4_2 121.7(6) . . ?
C4_2 C3_2 H3_2 119.2 . . ?
C3_2 C4_2 H4_2 119.9 . . ?
C5_2 C4_2 C3_2 120.3(7) . . ?
C5_2 C4_2 H4_2 119.9 . . ?
C4_2 C5_2 H5_2 120.9 . . ?
C4_2 C5_2 C6_2 118.1(7) . . ?
C6_2 C5_2 H5_2 120.9 . . ?
C5_2 C6_2 H6_2 118.6 . . ?
C7_2 C6_2 C5_2 122.8(6) . . ?
C7_2 C6_2 H6_2 118.6 . . ?
C2_2 C7_2 H7_2 120.4 . . ?
C6_2 C7_2 C2_2 119.1(6) . . ?
C6_2 C7_2 H7_2 120.4 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
C2_3 C1_3 H1A_3 109.5 . . ?
C2_3 C1_3 H1B_3 109.5 . . ?
C2_3 C1_3 H1C_3 109.5 . . ?
C3_3 C2_3 C1_3 121.5(10) . . ?
C3_3 C2_3 C7_3 119.3(9) . . ?
C7_3 C2_3 C1_3 119.2(10) . . ?
C2_3 C3_3 H3_3 119.0 . . ?
C2_3 C3_3 C4_3 122.0(8) . . ?
C4_3 C3_3 H3_3 119.0 . . ?
C3_3 C4_3 H4_3 120.1 . . ?
C3_3 C4_3 C5_3 119.9(9) . . ?
C5_3 C4_3 H4_3 120.1 . . ?
C4_3 C5_3 H5_3 120.3 . . ?
C6_3 C5_3 C4_3 119.4(9) . . ?
C6_3 C5_3 H5_3 120.3 . . ?
C5_3 C6_3 H6_3 119.5 . . ?
C5_3 C6_3 C7_3 121.1(9) . . ?
C7_3 C6_3 H6_3 119.5 . . ?
C2_3 C7_3 H7_3 120.8 . . ?
C6_3 C7_3 C2_3 118.3(9) . . ?
C6_3 C7_3 H7_3 120.8 . . ?
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 N1 2.012(4) . ?
Pd1 N2 2.006(4) . ?
Pd1 N3 2.018(4) . ?
Pd1 N4 2.046(4) . ?
F1 C28 1.271(10) . ?
F2 C28 1.307(9) . ?
F3 C28 1.260(8) . ?
F4 C30 1.343(6) . ?
F5 C31 1.335(7) . ?
F6 C32 1.347(6) . ?
F7 C33 1.350(7) . ?
F8 C34 1.339(7) . ?
F9 C38 1.340(6) . ?
F10 C39 1.336(6) . ?
F11 C40 1.338(6) . ?
F12 C41 1.342(6) . ?
F13 C42 1.331(5) . ?
F14 C51 1.338(10) . ?
F15 C51 1.274(9) . ?
F16 C51 1.268(9) . ?
N1 C1 1.347(6) . ?
N1 C4 1.393(5) . ?
N2 C6 1.412(6) . ?
N2 C9 1.333(6) . ?
N3 C11 1.349(5) . ?
N3 C14 1.395(5) . ?
N4 C16 1.391(5) . ?
N4 C19 1.338(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.414(6) . ?
C2 C3 1.381(6) . ?
C2 C20 1.425(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.401(6) . ?
C4 C5 1.406(6) . ?
C5 C6 1.366(6) . ?
C5 C29 1.509(6) . ?
C6 C7 1.423(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.359(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.429(7) . ?
C9 C10 1.498(7) . ?
C10 C11 1.509(6) . ?
C10 C35 1.558(8) . ?
C10 C36 1.522(7) . ?
C11 C12 1.418(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.360(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.424(6) . ?
C14 C15 1.383(6) . ?
C15 C16 1.394(6) . ?
C15 C37 1.498(6) . ?
C16 C17 1.409(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(6) . ?
C18 C19 1.427(5) . ?
C18 C43 1.422(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.195(7) . ?
C21 C22 1.437(7) . ?
C22 C23 1.391(8) . ?
C22 C27 1.395(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(7) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(9) . ?
C25 C26 1.383(9) . ?
C25 C28 1.475(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.392(7) . ?
C27 H27 0.9500 . ?
C29 C30 1.378(7) . ?
C29 C34 1.387(7) . ?
C30 C31 1.371(7) . ?
C31 C32 1.379(9) . ?
C32 C33 1.356(10) . ?
C33 C34 1.387(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.377(7) . ?
C37 C42 1.382(7) . ?
C38 C39 1.392(7) . ?
C39 C40 1.379(8) . ?
C40 C41 1.358(8) . ?
C41 C42 1.388(6) . ?
C43 C44 1.203(6) . ?
C44 C45 1.434(6) . ?
C45 C46 1.385(7) . ?
C45 C50 1.402(7) . ?
C46 H46 0.9500 . ?
C46 C47 1.390(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.388(8) . ?
C48 C49 1.369(9) . ?
C48 C51 1.479(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.393(7) . ?
C50 H50 0.9500 . ?
Pd1_1 N1_1 2.023(4) . ?
Pd1_1 N2_1 2.005(4) . ?
Pd1_1 N3_1 2.021(4) . ?
Pd1_1 N4_1 2.034(4) . ?
F1_1 C28_1 1.296(7) . ?
F2_1 C28_1 1.367(8) . ?
F3_1 C28_1 1.283(7) . ?
F4_1 C30_1 1.344(5) . ?
F5_1 C31_1 1.345(6) . ?
F6_1 C32_1 1.336(6) . ?
F7_1 C33_1 1.332(6) . ?
F8_1 C34_1 1.350(6) . ?
F9_1 C38_1 1.331(7) . ?
F10_1 C39_1 1.333(8) . ?
F11_1 C40_1 1.347(7) . ?
F12_1 C41_1 1.347(7) . ?
F13_1 C42_1 1.349(7) . ?
F14_1 C51_1 1.300(11) . ?
F15_1 C51_1 1.340(12) . ?
F16_1 C51_1 1.246(11) . ?
N1_1 C1_1 1.335(5) . ?
N1_1 C4_1 1.383(6) . ?
N2_1 C6_1 1.411(6) . ?
N2_1 C9_1 1.336(6) . ?
N3_1 C11_1 1.343(6) . ?
N3_1 C14_1 1.403(6) . ?
N4_1 C16_1 1.401(6) . ?
N4_1 C19_1 1.335(5) . ?
C1_1 H1_1 0.9500 . ?
C1_1 C2_1 1.418(6) . ?
C2_1 C3_1 1.388(6) . ?
C2_1 C20_1 1.428(6) . ?
C3_1 H3_1 0.9500 . ?
C3_1 C4_1 1.400(6) . ?
C4_1 C5_1 1.416(6) . ?
C5_1 C6_1 1.376(6) . ?
C5_1 C29_1 1.498(7) . ?
C6_1 C7_1 1.429(7) . ?
C7_1 H7_1 0.9500 . ?
C7_1 C8_1 1.369(8) . ?
C8_1 H8_1 0.9500 . ?
C8_1 C9_1 1.417(8) . ?
C9_1 C10_1 1.510(7) . ?
C10_1 C11_1 1.495(8) . ?
C10_1 C35_1 1.556(7) . ?
C10_1 C36_1 1.548(7) . ?
C11_1 C12_1 1.414(7) . ?
C12_1 H12_1 0.9500 . ?
C12_1 C13_1 1.348(8) . ?
C13_1 H13_1 0.9500 . ?
C13_1 C14_1 1.423(7) . ?
C14_1 C15_1 1.380(7) . ?
C15_1 C16_1 1.406(6) . ?
C15_1 C37_1 1.500(7) . ?
C16_1 C17_1 1.409(7) . ?
C17_1 H17_1 0.9500 . ?
C17_1 C18_1 1.389(6) . ?
C18_1 C19_1 1.413(7) . ?
C18_1 C43_1 1.430(6) . ?
C19_1 H19_1 0.9500 . ?
C20_1 C21_1 1.190(6) . ?
C21_1 C22_1 1.432(6) . ?
C22_1 C23_1 1.395(6) . ?
C22_1 C27_1 1.398(6) . ?
C23_1 H23_1 0.9500 . ?
C23_1 C24_1 1.380(6) . ?
C24_1 H24_1 0.9500 . ?
C24_1 C25_1 1.388(7) . ?
C25_1 C26_1 1.388(7) . ?
C25_1 C28_1 1.485(7) . ?
C26_1 H26_1 0.9500 . ?
C26_1 C27_1 1.374(6) . ?
C27_1 H27_1 0.9500 . ?
C29_1 C30_1 1.379(6) . ?
C29_1 C34_1 1.376(7) . ?
C30_1 C31_1 1.383(7) . ?
C31_1 C32_1 1.368(8) . ?
C32_1 C33_1 1.369(8) . ?
C33_1 C34_1 1.384(8) . ?
C35_1 H35A_1 0.9800 . ?
C35_1 H35B_1 0.9800 . ?
C35_1 H35C_1 0.9800 . ?
C36_1 H36A_1 0.9800 . ?
C36_1 H36B_1 0.9800 . ?
C36_1 H36C_1 0.9800 . ?
C37_1 C38_1 1.384(8) . ?
C37_1 C42_1 1.381(8) . ?
C38_1 C39_1 1.379(8) . ?
C39_1 C40_1 1.366(10) . ?
C40_1 C41_1 1.379(10) . ?
C41_1 C42_1 1.378(8) . ?
C43_1 C44_1 1.197(7) . ?
C44_1 C45_1 1.434(7) . ?
C45_1 C46_1 1.387(7) . ?
C45_1 C50_1 1.402(7) . ?
C46_1 H46_1 0.9500 . ?
C46_1 C47_1 1.387(7) . ?
C47_1 H47_1 0.9500 . ?
C47_1 C48_1 1.362(9) . ?
C48_1 C49_1 1.368(10) . ?
C48_1 C51_1 1.517(9) . ?
C49_1 H49_1 0.9500 . ?
C49_1 C50_1 1.397(9) . ?
C50_1 H50_1 0.9500 . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C1_2 C2_2 1.464(9) . ?
C2_2 C3_2 1.358(8) . ?
C2_2 C7_2 1.416(8) . ?
C3_2 H3_2 0.9500 . ?
C3_2 C4_2 1.402(9) . ?
C4_2 H4_2 0.9500 . ?
C4_2 C5_2 1.357(10) . ?
C5_2 H5_2 0.9500 . ?
C5_2 C6_2 1.379(10) . ?
C6_2 H6_2 0.9500 . ?
C6_2 C7_2 1.361(9) . ?
C7_2 H7_2 0.9500 . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C1_3 C2_3 1.507(15) . ?
C2_3 C3_3 1.353(12) . ?
C2_3 C7_3 1.436(13) . ?
C3_3 H3_3 0.9500 . ?
C3_3 C4_3 1.358(12) . ?
C4_3 H4_3 0.9500 . ?
C4_3 C5_3 1.401(11) . ?
C5_3 H5_3 0.9500 . ?
C5_3 C6_3 1.378(12) . ?
C6_3 H6_3 0.9500 . ?
C6_3 C7_3 1.379(13) . ?
C7_3 H7_3 0.9500 . ?
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
Pd1 N1 C1 C2 -176.9(3) . . . . ?
Pd1 N1 C4 C3 176.7(3) . . . . ?
Pd1 N1 C4 C5 -11.8(6) . . . . ?
Pd1 N2 C6 C5 30.9(6) . . . . ?
Pd1 N2 C6 C7 -158.6(3) . . . . ?
Pd1 N2 C9 C8 157.7(3) . . . . ?
Pd1 N2 C9 C10 -28.9(6) . . . . ?
Pd1 N3 C11 C10 -0.4(7) . . . . ?
Pd1 N3 C11 C12 174.8(4) . . . . ?
Pd1 N3 C14 C13 -175.6(3) . . . . ?
Pd1 N3 C14 C15 4.3(7) . . . . ?
Pd1 N4 C16 C15 3.4(6) . . . . ?
Pd1 N4 C16 C17 -172.8(3) . . . . ?
Pd1 N4 C19 C18 172.1(3) . . . . ?
F4 C30 C31 F5 -0.8(8) . . . . ?
F4 C30 C31 C32 179.7(5) . . . . ?
F5 C31 C32 F6 0.1(9) . . . . ?
F5 C31 C32 C33 -179.0(6) . . . . ?
F6 C32 C33 F7 0.1(10) . . . . ?
F6 C32 C33 C34 -179.3(6) . . . . ?
F7 C33 C34 F8 1.4(10) . . . . ?
F7 C33 C34 C29 179.4(6) . . . . ?
F9 C38 C39 F10 0.5(7) . . . . ?
F9 C38 C39 C40 -178.3(5) . . . . ?
F10 C39 C40 F11 -2.5(8) . . . . ?
F10 C39 C40 C41 177.2(5) . . . . ?
F11 C40 C41 F12 0.5(8) . . . . ?
F11 C40 C41 C42 -176.6(5) . . . . ?
F12 C41 C42 F13 1.9(7) . . . . ?
F12 C41 C42 C37 -179.2(4) . . . . ?
N1 C1 C2 C3 -1.8(5) . . . . ?
N1 C1 C2 C20 173.6(4) . . . . ?
N1 C4 C5 C6 -8.7(7) . . . . ?
N1 C4 C5 C29 -179.1(4) . . . . ?
N2 C6 C7 C8 -1.1(5) . . . . ?
N2 C9 C10 C11 51.3(6) . . . . ?
N2 C9 C10 C35 -66.8(6) . . . . ?
N2 C9 C10 C36 174.7(5) . . . . ?
N3 C11 C12 C13 0.5(7) . . . . ?
N3 C14 C15 C16 -3.7(8) . . . . ?
N3 C14 C15 C37 173.6(4) . . . . ?
N4 C16 C17 C18 1.5(5) . . . . ?
C1 N1 C4 C3 -3.2(5) . . . . ?
C1 N1 C4 C5 168.2(4) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C3 C4 N1 2.2(5) . . . . ?
C2 C3 C4 C5 -168.8(4) . . . . ?
C3 C4 C5 C6 161.1(4) . . . . ?
C3 C4 C5 C29 -9.3(6) . . . . ?
C4 N1 C1 C2 3.1(5) . . . . ?
C4 C5 C6 N2 -1.6(7) . . . . ?
C4 C5 C6 C7 -170.0(5) . . . . ?
C4 C5 C29 C30 -73.6(6) . . . . ?
C4 C5 C29 C34 102.8(6) . . . . ?
C5 C6 C7 C8 168.7(5) . . . . ?
C5 C29 C30 F4 -4.5(7) . . . . ?
C5 C29 C30 C31 174.5(5) . . . . ?
C5 C29 C34 F8 3.6(8) . . . . ?
C5 C29 C34 C33 -174.4(5) . . . . ?
C6 N2 C9 C8 -1.4(5) . . . . ?
C6 N2 C9 C10 172.0(4) . . . . ?
C6 C5 C29 C30 115.0(5) . . . . ?
C6 C5 C29 C34 -68.5(6) . . . . ?
C6 C7 C8 C9 0.3(6) . . . . ?
C7 C8 C9 N2 0.7(6) . . . . ?
C7 C8 C9 C10 -172.3(5) . . . . ?
C8 C9 C10 C11 -136.6(5) . . . . ?
C8 C9 C10 C35 105.4(6) . . . . ?
C8 C9 C10 C36 -13.2(7) . . . . ?
C9 N2 C6 C5 -168.9(4) . . . . ?
C9 N2 C6 C7 1.5(5) . . . . ?
C9 C10 C11 N3 -35.6(7) . . . . ?
C9 C10 C11 C12 149.9(5) . . . . ?
C10 C11 C12 C13 175.7(5) . . . . ?
C11 N3 C14 C13 -1.2(5) . . . . ?
C11 N3 C14 C15 178.6(5) . . . . ?
C11 C12 C13 C14 -1.2(7) . . . . ?
C12 C13 C14 N3 1.5(6) . . . . ?
C12 C13 C14 C15 -178.3(5) . . . . ?
C13 C14 C15 C16 176.1(5) . . . . ?
C13 C14 C15 C37 -6.6(7) . . . . ?
C14 N3 C11 C10 -174.7(5) . . . . ?
C14 N3 C11 C12 0.5(6) . . . . ?
C14 C15 C16 N4 -0.4(8) . . . . ?
C14 C15 C16 C17 175.1(5) . . . . ?
C14 C15 C37 C38 80.5(6) . . . . ?
C14 C15 C37 C42 -100.0(5) . . . . ?
C15 C16 C17 C18 -174.7(4) . . . . ?
C15 C37 C38 F9 -0.5(7) . . . . ?
C15 C37 C38 C39 178.5(5) . . . . ?
C15 C37 C42 F13 0.0(7) . . . . ?
C15 C37 C42 C41 -178.9(4) . . . . ?
C16 N4 C19 C18 1.0(5) . . . . ?
C16 C15 C37 C38 -101.9(5) . . . . ?
C16 C15 C37 C42 77.6(6) . . . . ?
C16 C17 C18 C19 -0.8(5) . . . . ?
C16 C17 C18 C43 178.9(4) . . . . ?
C17 C18 C19 N4 -0.1(5) . . . . ?
C19 N4 C16 C15 174.6(4) . . . . ?
C19 N4 C16 C17 -1.5(5) . . . . ?
C20 C2 C3 C4 -175.6(4) . . . . ?
C21 C22 C23 C24 172.2(5) . . . . ?
C21 C22 C27 C26 -172.5(5) . . . . ?
C22 C23 C24 C25 0.7(8) . . . . ?
C23 C22 C27 C26 1.8(7) . . . . ?
C23 C24 C25 C26 1.0(8) . . . . ?
C23 C24 C25 C28 179.7(5) . . . . ?
C24 C25 C26 C27 -1.3(8) . . . . ?
C24 C25 C28 F1 154.6(7) . . . . ?
C24 C25 C28 F2 39.7(10) . . . . ?
C24 C25 C28 F3 -80.0(10) . . . . ?
C25 C26 C27 C22 -0.1(8) . . . . ?
C26 C25 C28 F1 -26.7(9) . . . . ?
C26 C25 C28 F2 -141.6(8) . . . . ?
C26 C25 C28 F3 98.8(10) . . . . ?
C27 C22 C23 C24 -2.1(8) . . . . ?
C28 C25 C26 C27 180.0(5) . . . . ?
C29 C5 C6 N2 168.7(4) . . . . ?
C29 C5 C6 C7 0.3(7) . . . . ?
C29 C30 C31 F5 -179.8(5) . . . . ?
C29 C30 C31 C32 0.6(9) . . . . ?
C30 C29 C34 F8 -179.7(5) . . . . ?
C30 C29 C34 C33 2.3(9) . . . . ?
C30 C31 C32 F6 179.6(5) . . . . ?
C30 C31 C32 C33 0.6(10) . . . . ?
C31 C32 C33 F7 179.1(6) . . . . ?
C31 C32 C33 C34 -0.3(10) . . . . ?
C32 C33 C34 F8 -179.2(6) . . . . ?
C32 C33 C34 C29 -1.2(10) . . . . ?
C34 C29 C30 F4 178.9(5) . . . . ?
C34 C29 C30 C31 -2.0(8) . . . . ?
C35 C10 C11 N3 82.7(6) . . . . ?
C35 C10 C11 C12 -91.9(6) . . . . ?
C36 C10 C11 N3 -159.0(5) . . . . ?
C36 C10 C11 C12 26.5(8) . . . . ?
C37 C15 C16 N4 -177.8(4) . . . . ?
C37 C15 C16 C17 -2.2(7) . . . . ?
C37 C38 C39 F10 -178.6(5) . . . . ?
C37 C38 C39 C40 2.7(8) . . . . ?
C38 C37 C42 F13 179.5(4) . . . . ?
C38 C37 C42 C41 0.7(7) . . . . ?
C38 C39 C40 F11 176.3(5) . . . . ?
C38 C39 C40 C41 -4.1(8) . . . . ?
C39 C40 C41 F12 -179.2(5) . . . . ?
C39 C40 C41 C42 3.8(8) . . . . ?
C40 C41 C42 F13 179.0(5) . . . . ?
C40 C41 C42 C37 -2.1(8) . . . . ?
C42 C37 C38 F9 180.0(4) . . . . ?
C42 C37 C38 C39 -1.0(7) . . . . ?
C43 C18 C19 N4 -179.9(4) . . . . ?
C44 C45 C46 C47 -177.2(5) . . . . ?
C44 C45 C50 C49 178.0(5) . . . . ?
C45 C46 C47 C48 -1.5(8) . . . . ?
C46 C45 C50 C49 -1.7(8) . . . . ?
C46 C47 C48 C49 -0.4(9) . . . . ?
C46 C47 C48 C51 177.9(6) . . . . ?
C47 C48 C49 C50 1.2(9) . . . . ?
C47 C48 C51 F14 24.1(10) . . . . ?
C47 C48 C51 F15 -90.2(10) . . . . ?
C47 C48 C51 F16 141.6(9) . . . . ?
C48 C49 C50 C45 -0.1(9) . . . . ?
C49 C48 C51 F14 -157.7(7) . . . . ?
C49 C48 C51 F15 88.1(10) . . . . ?
C49 C48 C51 F16 -40.2(11) . . . . ?
C50 C45 C46 C47 2.5(7) . . . . ?
C51 C48 C49 C50 -177.1(6) . . . . ?
Pd1_1 N1_1 C1_1 C2_1 176.6(3) . . . . ?
Pd1_1 N1_1 C4_1 C3_1 -177.7(3) . . . . ?
Pd1_1 N1_1 C4_1 C5_1 -8.1(6) . . . . ?
Pd1_1 N2_1 C6_1 C5_1 30.4(6) . . . . ?
Pd1_1 N2_1 C6_1 C7_1 -159.1(3) . . . . ?
Pd1_1 N2_1 C9_1 C8_1 158.7(4) . . . . ?
Pd1_1 N2_1 C9_1 C10_1 -27.5(7) . . . . ?
Pd1_1 N3_1 C11_1 C10_1 -0.2(7) . . . . ?
Pd1_1 N3_1 C11_1 C12_1 171.9(4) . . . . ?
Pd1_1 N3_1 C14_1 C13_1 -171.6(3) . . . . ?
Pd1_1 N3_1 C14_1 C15_1 4.7(7) . . . . ?
Pd1_1 N4_1 C16_1 C15_1 3.8(6) . . . . ?
Pd1_1 N4_1 C16_1 C17_1 -172.7(3) . . . . ?
Pd1_1 N4_1 C19_1 C18_1 172.5(3) . . . . ?
F4_1 C30_1 C31_1 F5_1 0.1(8) . . . . ?
F4_1 C30_1 C31_1 C32_1 179.7(5) . . . . ?
F5_1 C31_1 C32_1 F6_1 0.4(8) . . . . ?
F5_1 C31_1 C32_1 C33_1 179.9(5) . . . . ?
F6_1 C32_1 C33_1 F7_1 -0.7(9) . . . . ?
F6_1 C32_1 C33_1 C34_1 179.6(5) . . . . ?
F7_1 C33_1 C34_1 F8_1 3.2(8) . . . . ?
F7_1 C33_1 C34_1 C29_1 179.2(5) . . . . ?
F9_1 C38_1 C39_1 F10_1 0.1(8) . . . . ?
F9_1 C38_1 C39_1 C40_1 -179.0(5) . . . . ?
F10_1 C39_1 C40_1 F11_1 0.3(9) . . . . ?
F10_1 C39_1 C40_1 C41_1 -179.9(5) . . . . ?
F11_1 C40_1 C41_1 F12_1 -0.1(9) . . . . ?
F11_1 C40_1 C41_1 C42_1 -178.9(5) . . . . ?
F12_1 C41_1 C42_1 F13_1 0.2(8) . . . . ?
F12_1 C41_1 C42_1 C37_1 -179.1(5) . . . . ?
N1_1 C1_1 C2_1 C3_1 0.2(5) . . . . ?
N1_1 C1_1 C2_1 C20_1 -179.8(4) . . . . ?
N1_1 C4_1 C5_1 C6_1 -10.8(7) . . . . ?
N1_1 C4_1 C5_1 C29_1 177.6(4) . . . . ?
N2_1 C6_1 C7_1 C8_1 -2.5(6) . . . . ?
N2_1 C9_1 C10_1 C11_1 50.5(7) . . . . ?
N2_1 C9_1 C10_1 C35_1 -68.6(6) . . . . ?
N2_1 C9_1 C10_1 C36_1 174.2(5) . . . . ?
N3_1 C11_1 C12_1 C13_1 -1.0(7) . . . . ?
N3_1 C14_1 C15_1 C16_1 -0.6(8) . . . . ?
N3_1 C14_1 C15_1 C37_1 -179.1(5) . . . . ?
N4_1 C16_1 C17_1 C18_1 1.5(5) . . . . ?
C1_1 N1_1 C4_1 C3_1 -2.4(5) . . . . ?
C1_1 N1_1 C4_1 C5_1 167.2(4) . . . . ?
C1_1 C2_1 C3_1 C4_1 -1.7(5) . . . . ?
C2_1 C3_1 C4_1 N1_1 2.6(5) . . . . ?
C2_1 C3_1 C4_1 C5_1 -166.6(4) . . . . ?
C3_1 C4_1 C5_1 C6_1 157.0(5) . . . . ?
C3_1 C4_1 C5_1 C29_1 -14.6(6) . . . . ?
C4_1 N1_1 C1_1 C2_1 1.3(5) . . . . ?
C4_1 C5_1 C6_1 N2_1 -1.0(7) . . . . ?
C4_1 C5_1 C6_1 C7_1 -169.6(5) . . . . ?
C4_1 C5_1 C29_1 C30_1 -69.1(6) . . . . ?
C4_1 C5_1 C29_1 C34_1 106.0(5) . . . . ?
C5_1 C6_1 C7_1 C8_1 167.5(5) . . . . ?
C5_1 C29_1 C30_1 F4_1 -5.3(7) . . . . ?
C5_1 C29_1 C30_1 C31_1 174.2(5) . . . . ?
C5_1 C29_1 C34_1 F8_1 2.3(7) . . . . ?
C5_1 C29_1 C34_1 C33_1 -173.7(5) . . . . ?
C6_1 N2_1 C9_1 C8_1 -3.0(6) . . . . ?
C6_1 N2_1 C9_1 C10_1 170.8(5) . . . . ?
C6_1 C5_1 C29_1 C30_1 118.9(5) . . . . ?
C6_1 C5_1 C29_1 C34_1 -66.1(6) . . . . ?
C6_1 C7_1 C8_1 C9_1 0.6(7) . . . . ?
C7_1 C8_1 C9_1 N2_1 1.5(7) . . . . ?
C7_1 C8_1 C9_1 C10_1 -171.7(5) . . . . ?
C8_1 C9_1 C10_1 C11_1 -136.9(6) . . . . ?
C8_1 C9_1 C10_1 C35_1 104.1(6) . . . . ?
C8_1 C9_1 C10_1 C36_1 -13.2(8) . . . . ?
C9_1 N2_1 C6_1 C5_1 -167.0(5) . . . . ?
C9_1 N2_1 C6_1 C7_1 3.4(6) . . . . ?
C9_1 C10_1 C11_1 N3_1 -36.0(7) . . . . ?
C9_1 C10_1 C11_1 C12_1 153.1(5) . . . . ?
C10_1 C11_1 C12_1 C13_1 171.1(5) . . . . ?
C11_1 N3_1 C14_1 C13_1 -0.8(5) . . . . ?
C11_1 N3_1 C14_1 C15_1 175.5(5) . . . . ?
C11_1 C12_1 C13_1 C14_1 0.5(7) . . . . ?
C12_1 C13_1 C14_1 N3_1 0.2(6) . . . . ?
C12_1 C13_1 C14_1 C15_1 -176.0(5) . . . . ?
C13_1 C14_1 C15_1 C16_1 174.9(5) . . . . ?
C13_1 C14_1 C15_1 C37_1 -3.6(8) . . . . ?
C14_1 N3_1 C11_1 C10_1 -171.0(5) . . . . ?
C14_1 N3_1 C11_1 C12_1 1.1(6) . . . . ?
C14_1 C15_1 C16_1 N4_1 -3.9(8) . . . . ?
C14_1 C15_1 C16_1 C17_1 172.0(5) . . . . ?
C14_1 C15_1 C37_1 C38_1 102.4(6) . . . . ?
C14_1 C15_1 C37_1 C42_1 -70.6(6) . . . . ?
C15_1 C16_1 C17_1 C18_1 -174.9(5) . . . . ?
C15_1 C37_1 C38_1 F9_1 6.7(7) . . . . ?
C15_1 C37_1 C38_1 C39_1 -171.6(5) . . . . ?
C15_1 C37_1 C42_1 F13_1 -7.1(8) . . . . ?
C15_1 C37_1 C42_1 C41_1 172.1(5) . . . . ?
C16_1 N4_1 C19_1 C18_1 1.6(5) . . . . ?
C16_1 C15_1 C37_1 C38_1 -76.3(6) . . . . ?
C16_1 C15_1 C37_1 C42_1 110.7(6) . . . . ?
C16_1 C17_1 C18_1 C19_1 -0.5(5) . . . . ?
C16_1 C17_1 C18_1 C43_1 -179.6(5) . . . . ?
C17_1 C18_1 C19_1 N4_1 -0.7(5) . . . . ?
C19_1 N4_1 C16_1 C15_1 174.6(4) . . . . ?
C19_1 N4_1 C16_1 C17_1 -1.9(5) . . . . ?
C20_1 C2_1 C3_1 C4_1 178.3(4) . . . . ?
C21_1 C22_1 C23_1 C24_1 175.7(4) . . . . ?
C21_1 C22_1 C27_1 C26_1 -175.5(4) . . . . ?
C22_1 C23_1 C24_1 C25_1 0.4(8) . . . . ?
C23_1 C22_1 C27_1 C26_1 2.4(7) . . . . ?
C23_1 C24_1 C25_1 C26_1 1.0(8) . . . . ?
C23_1 C24_1 C25_1 C28_1 -179.2(5) . . . . ?
C24_1 C25_1 C26_1 C27_1 -0.8(8) . . . . ?
C24_1 C25_1 C28_1 F1_1 120.9(6) . . . . ?
C24_1 C25_1 C28_1 F2_1 -126.1(6) . . . . ?
C24_1 C25_1 C28_1 F3_1 -11.4(9) . . . . ?
C25_1 C26_1 C27_1 C22_1 -0.9(7) . . . . ?
C26_1 C25_1 C28_1 F1_1 -59.3(8) . . . . ?
C26_1 C25_1 C28_1 F2_1 53.6(7) . . . . ?
C26_1 C25_1 C28_1 F3_1 168.4(6) . . . . ?
C27_1 C22_1 C23_1 C24_1 -2.1(7) . . . . ?
C28_1 C25_1 C26_1 C27_1 179.4(5) . . . . ?
C29_1 C5_1 C6_1 N2_1 170.2(4) . . . . ?
C29_1 C5_1 C6_1 C7_1 1.7(8) . . . . ?
C29_1 C30_1 C31_1 F5_1 -179.4(5) . . . . ?
C29_1 C30_1 C31_1 C32_1 0.2(8) . . . . ?
C30_1 C29_1 C34_1 F8_1 177.5(4) . . . . ?
C30_1 C29_1 C34_1 C33_1 1.5(8) . . . . ?
C30_1 C31_1 C32_1 F6_1 -179.2(5) . . . . ?
C30_1 C31_1 C32_1 C33_1 0.3(9) . . . . ?
C31_1 C32_1 C33_1 F7_1 179.8(5) . . . . ?
C31_1 C32_1 C33_1 C34_1 0.1(9) . . . . ?
C32_1 C33_1 C34_1 F8_1 -177.1(5) . . . . ?
C32_1 C33_1 C34_1 C29_1 -1.1(9) . . . . ?
C34_1 C29_1 C30_1 F4_1 179.4(4) . . . . ?
C34_1 C29_1 C30_1 C31_1 -1.1(7) . . . . ?
C35_1 C10_1 C11_1 N3_1 82.7(6) . . . . ?
C35_1 C10_1 C11_1 C12_1 -88.2(6) . . . . ?
C36_1 C10_1 C11_1 N3_1 -159.1(5) . . . . ?
C36_1 C10_1 C11_1 C12_1 30.0(7) . . . . ?
C37_1 C15_1 C16_1 N4_1 174.6(4) . . . . ?
C37_1 C15_1 C16_1 C17_1 -9.5(7) . . . . ?
C37_1 C38_1 C39_1 F10_1 178.3(5) . . . . ?
C37_1 C38_1 C39_1 C40_1 -0.8(9) . . . . ?
C38_1 C37_1 C42_1 F13_1 179.5(5) . . . . ?
C38_1 C37_1 C42_1 C41_1 -1.2(8) . . . . ?
C38_1 C39_1 C40_1 F11_1 179.4(5) . . . . ?
C38_1 C39_1 C40_1 C41_1 -0.8(9) . . . . ?
C39_1 C40_1 C41_1 F12_1 -179.8(5) . . . . ?
C39_1 C40_1 C41_1 C42_1 1.4(9) . . . . ?
C40_1 C41_1 C42_1 F13_1 179.0(5) . . . . ?
C40_1 C41_1 C42_1 C37_1 -0.3(9) . . . . ?
C42_1 C37_1 C38_1 F9_1 180.0(5) . . . . ?
C42_1 C37_1 C38_1 C39_1 1.8(8) . . . . ?
C43_1 C18_1 C19_1 N4_1 178.4(4) . . . . ?
C44_1 C45_1 C46_1 C47_1 -177.2(5) . . . . ?
C44_1 C45_1 C50_1 C49_1 176.4(5) . . . . ?
C45_1 C46_1 C47_1 C48_1 0.0(9) . . . . ?
C46_1 C45_1 C50_1 C49_1 -2.0(8) . . . . ?
C46_1 C47_1 C48_1 C49_1 -0.5(9) . . . . ?
C46_1 C47_1 C48_1 C51_1 -179.3(6) . . . . ?
C47_1 C48_1 C49_1 C50_1 -0.4(10) . . . . ?
C47_1 C48_1 C51_1 F14_1 111.2(10) . . . . ?
C47_1 C48_1 C51_1 F15_1 -7.4(11) . . . . ?
C47_1 C48_1 C51_1 F16_1 -125.8(10) . . . . ?
C48_1 C49_1 C50_1 C45_1 1.6(9) . . . . ?
C49_1 C48_1 C51_1 F14_1 -67.7(12) . . . . ?
C49_1 C48_1 C51_1 F15_1 173.7(8) . . . . ?
C49_1 C48_1 C51_1 F16_1 55.3(11) . . . . ?
C50_1 C45_1 C46_1 C47_1 1.2(8) . . . . ?
C51_1 C48_1 C49_1 C50_1 178.5(6) . . . . ?
C1_2 C2_2 C3_2 C4_2 178.8(6) . . . . ?
C1_2 C2_2 C7_2 C6_2 -179.5(6) . . . . ?
C2_2 C3_2 C4_2 C5_2 1.3(11) . . . . ?
C3_2 C2_2 C7_2 C6_2 -0.2(9) . . . . ?
C3_2 C4_2 C5_2 C6_2 -1.2(11) . . . . ?
C4_2 C5_2 C6_2 C7_2 0.5(11) . . . . ?
C5_2 C6_2 C7_2 C2_2 0.2(10) . . . . ?
C7_2 C2_2 C3_2 C4_2 -0.5(9) . . . . ?
C1_3 C2_3 C3_3 C4_3 -178.7(10) . . . . ?
C1_3 C2_3 C7_3 C6_3 177.5(10) . . . . ?
C2_3 C3_3 C4_3 C5_3 0.8(12) . . . . ?
C3_3 C2_3 C7_3 C6_3 -1.6(13) . . . . ?
C3_3 C4_3 C5_3 C6_3 -0.6(11) . . . . ?
C4_3 C5_3 C6_3 C7_3 -0.7(11) . . . . ?
C5_3 C6_3 C7_3 C2_3 1.8(13) . . . . ?
C7_3 C2_3 C3_3 C4_3 0.3(13) . . . . ?
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 0.500 0.000 -0.000 662 148 '3 C7H8'
2 0.500 -0.000 0.500 181 53 '1 C7H8'
3 0.000 -0.060 0.500 662 148 '3 C7H8'
4 0.673 0.055 0.312 9 0 '2 ?'
5 1.000 0.500 -0.000 181 53 '1 C7H8'
6 0.173 0.444 0.812 9 0 '2 ?'
7 0.827 0.555 0.188 8 0 ' '
8 0.327 0.944 0.688 8 0 ' '
