#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:02:10 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/06/1570648.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_1570648
loop_
_publ_author_name
'Sun, Meng'
'Xie, Yongshu'
'Baryshnikov, Glib'
'Li, Chengjie'
'Sha, Feng'
'Wu, Xinyan'
'Ågren, Hans'
'Li, Shijun'
'Li, Qizhao'
_publ_section_title
;
 Mono- and bis-Pd(ii) complexes of N-confused
 dithiahexaphyrin(1.1.1.1.1.0) with the absorption and aromaticity
 modulated by Pd(ii) coordination, macrocycle contraction and ancillary
 ligands.
;
_journal_issue                   6
_journal_name_full               'Chemical science'
_journal_page_first              2047
_journal_page_last               2054
_journal_paper_doi               10.1039/d3sc05473j
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C59 H11 F25 N4 O Pd S2'
_chemical_formula_sum            'C59 H11 F25 N4 O Pd S2'
_chemical_formula_weight         1437.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2022-04-22
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2023-06-27 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                113.418(4)
_cell_angle_beta                 96.893(4)
_cell_angle_gamma                108.505(4)
_cell_formula_units_Z            2
_cell_length_a                   12.633(2)
_cell_length_b                   16.870(3)
_cell_length_c                   18.510(3)
_cell_measurement_reflns_used    9908
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      53.448
_cell_measurement_theta_min      4.532
_cell_volume                     3292.5(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_Laue_measured_fraction_full 0.917
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            41905
_diffrn_reflns_point_group_measured_fraction_full 0.917
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.857
_exptl_absorpt_coefficient_mu    0.456
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;

;
_refine_diff_density_max         1.016
_refine_diff_density_min         -1.173
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         10934
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1102
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1245P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1827
_refine_ls_wR_factor_ref         0.2058
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6826
_reflns_number_total             10934
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05473j2.cif
_cod_data_source_block           mo_ddz21054_0m
_cod_depositor_comments
'Adding full bibliography for 1570646--1570650.cif.'
_cod_original_cell_volume        3292.4(10)
_cod_database_code               1570648
_shelxl_version_number           2013-4
_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   0.973
_shelx_estimated_absorpt_t_min   0.947
_olex2_refinement_description
;
1.a Aromatic/amide H refined with riding coordinates:
 N3(H3), C2(H2), C3(H3A), C6(H6), C11(H11), C12(H12), C16(H16), C17(H17),
 C22(H22), C26(H26), C27(H27)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_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_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 0.81442(4) 0.64410(3) 0.53885(3) 0.04530(18) Uani 1 1 d . . . . .
S1 S 0.87611(15) 0.40812(11) 0.57573(11) 0.0565(4) Uani 1 1 d . . . . .
S2 S 0.75760(17) 0.30066(12) 0.31690(11) 0.0618(5) Uani 1 1 d . . . . .
F1 F 0.8707(3) 0.1639(2) 0.0509(2) 0.0647(10) Uani 1 1 d . . . . .
F2 F 0.9107(4) 0.0143(3) -0.0394(3) 0.0739(11) Uani 1 1 d . . . . .
F3 F 0.8243(4) -0.1472(3) -0.0261(3) 0.0789(12) Uani 1 1 d . . . . .
F4 F 0.6922(4) -0.1577(2) 0.0786(3) 0.0808(13) Uani 1 1 d . . . . .
F5 F 0.6460(4) -0.0096(3) 0.1661(3) 0.0758(12) Uani 1 1 d . . . . .
F6 F 0.6926(4) 0.5029(3) 0.7487(3) 0.0898(14) Uani 1 1 d . . . . .
F7 F 0.7145(6) 0.4446(4) 0.8610(4) 0.137(2) Uani 1 1 d . . . . .
F8 F 0.9244(8) 0.4441(5) 0.9206(4) 0.189(4) Uani 1 1 d . . . . .
F9 F 1.1109(7) 0.5129(7) 0.8676(6) 0.208(4) Uani 1 1 d . . . . .
F10 F 1.0849(4) 0.5732(4) 0.7563(4) 0.1165(19) Uani 1 1 d . . . . .
F11 F 1.0533(4) 1.0010(3) 0.7640(3) 0.0912(14) Uani 1 1 d . . . . .
F12 F 1.0887(6) 1.1751(3) 0.8728(4) 0.139(2) Uani 1 1 d . . . . .
F13 F 0.9072(6) 1.2152(3) 0.9143(3) 0.136(2) Uani 1 1 d . . . . .
F14 F 0.6906(7) 1.0758(4) 0.8480(4) 0.154(3) Uani 1 1 d . . . . .
F15 F 0.6526(5) 0.9017(4) 0.7368(4) 0.124(2) Uani 1 1 d . . . . .
F16 F 0.4309(4) 0.6811(3) 0.4055(3) 0.0828(12) Uani 1 1 d . . . . .
F17 F 0.2916(5) 0.7330(4) 0.3278(4) 0.121(2) Uani 1 1 d . . . . .
F18 F 0.3565(6) 0.7940(4) 0.2206(4) 0.136(2) Uani 1 1 d . . . . .
F19 F 0.5642(6) 0.8031(4) 0.1890(3) 0.119(2) Uani 1 1 d . . . . .
F20 F 0.7033(4) 0.7525(3) 0.2659(3) 0.0799(12) Uani 1 1 d . . . . .
F21 F 0.3381(3) 0.3424(3) 0.1432(3) 0.0743(11) Uani 1 1 d . . . . .
F22 F 0.1789(4) 0.3400(3) 0.0329(3) 0.0991(16) Uani 1 1 d . . . . .
F23 F 0.2356(5) 0.3696(3) -0.0938(3) 0.118(2) Uani 1 1 d . . . . .
F24 F 0.4577(5) 0.4013(3) -0.1076(3) 0.1022(17) Uani 1 1 d . . . . .
F25 F 0.6193(4) 0.4094(3) 0.0066(3) 0.0767(12) Uani 1 1 d . . . . .
O1 O 0.8028(4) 0.5853(3) 0.4151(3) 0.0494(10) Uani 1 1 d . . . . .
N1 N 0.8456(4) 0.6998(3) 0.6599(3) 0.0481(12) Uani 1 1 d . . . . .
N2 N 0.7624(4) 0.7462(3) 0.5297(3) 0.0454(12) Uani 1 1 d . . . . .
N3 N 0.7021(4) 0.4744(3) 0.2839(3) 0.0488(12) Uani 1 1 d . . . . .
H3 H 0.7369 0.4365 0.2803 0.059 Uiso 1 1 calc R U . . .
N4 N 0.6702(5) 0.2894(3) 0.1719(3) 0.0530(13) Uani 1 1 d . . . . .
C1 C 0.7834(5) 0.2066(4) 0.2510(4) 0.0496(15) Uani 1 1 d . . . . .
C2 C 0.8497(5) 0.1812(4) 0.2963(4) 0.0540(16) Uani 1 1 d . . . . .
H2 H 0.8713 0.1303 0.2721 0.065 Uiso 1 1 calc R U . . .
C3 C 0.8816(6) 0.2382(4) 0.3812(4) 0.0559(16) Uani 1 1 d . . . . .
H3A H 0.9254 0.2289 0.4196 0.067 Uiso 1 1 calc R U . . .
C4 C 0.8421(6) 0.3095(4) 0.4028(4) 0.0524(15) Uani 1 1 d . . . . .
C5 C 0.8584(5) 0.3910(4) 0.4757(4) 0.0517(15) Uani 1 1 d . . . . .
C6 C 0.8500(5) 0.4682(4) 0.4699(4) 0.0538(16) Uani 1 1 d . . . . .
H6 H 0.8430 0.4716 0.4202 0.065 Uiso 1 1 calc R U . . .
C7 C 0.8524(5) 0.5397(4) 0.5410(4) 0.0460(14) Uani 1 1 d . . . . .
C8 C 0.8674(5) 0.5176(4) 0.6056(4) 0.0467(14) Uani 1 1 d . . . . .
C9 C 0.8747(5) 0.5750(4) 0.6866(4) 0.0479(14) Uani 1 1 d . . . . .
C10 C 0.8672(5) 0.6630(4) 0.7113(4) 0.0474(14) Uani 1 1 d . . . . .
C11 C 0.8904(6) 0.7309(4) 0.7945(4) 0.0560(16) Uani 1 1 d . . . . .
H11 H 0.9078 0.7235 0.8416 0.067 Uiso 1 1 calc R U . . .
C12 C 0.8824(6) 0.8082(4) 0.7922(4) 0.0594(17) Uani 1 1 d . . . . .
H12 H 0.8932 0.8645 0.8376 0.071 Uiso 1 1 calc R U . . .
C13 C 0.8545(5) 0.7886(4) 0.7079(4) 0.0473(14) Uani 1 1 d . . . . .
C14 C 0.8321(5) 0.8493(4) 0.6793(4) 0.0510(15) Uani 1 1 d . . . . .
C15 C 0.7882(5) 0.8296(4) 0.6001(4) 0.0500(15) Uani 1 1 d . . . . .
C16 C 0.7558(6) 0.8931(4) 0.5764(4) 0.0561(16) Uani 1 1 d . . . . .
H16 H 0.7686 0.9556 0.6114 0.067 Uiso 1 1 calc R U . . .
C17 C 0.7054(6) 0.8466(4) 0.4966(4) 0.0558(16) Uani 1 1 d . . . . .
H17 H 0.6744 0.8704 0.4651 0.067 Uiso 1 1 calc R U . . .
C18 C 0.7053(5) 0.7528(4) 0.4652(4) 0.0485(15) Uani 1 1 d . . . . .
C19 C 0.6480(5) 0.6860(4) 0.3815(4) 0.0439(14) Uani 1 1 d . . . . .
C20 C 0.6482(5) 0.5968(4) 0.3316(4) 0.0418(13) Uani 1 1 d . . . . .
C21 C 0.7258(5) 0.5556(4) 0.3522(4) 0.0401(13) Uani 1 1 d . . . . .
C22 C 0.5840(5) 0.5362(4) 0.2505(4) 0.0429(13) Uani 1 1 d . . . . .
H22 H 0.5281 0.5457 0.2203 0.051 Uiso 1 1 calc R U . . .
C23 C 0.6144(5) 0.4592(4) 0.2201(4) 0.0430(13) Uani 1 1 d . . . . .
C24 C 0.5725(5) 0.3810(4) 0.1430(4) 0.0504(15) Uani 1 1 d . . . . .
C25 C 0.6048(5) 0.3025(4) 0.1185(4) 0.0486(15) Uani 1 1 d . . . . .
C26 C 0.5723(6) 0.2249(4) 0.0360(4) 0.0572(16) Uani 1 1 d . . . . .
H26 H 0.5248 0.2161 -0.0121 0.069 Uiso 1 1 calc R U . . .
C27 C 0.6239(6) 0.1683(4) 0.0424(4) 0.0590(17) Uani 1 1 d . . . . .
H27 H 0.6222 0.1140 -0.0010 0.071 Uiso 1 1 calc R U . . .
C28 C 0.6824(6) 0.2066(4) 0.1283(4) 0.0529(16) Uani 1 1 d . . . . .
C29 C 0.7380(6) 0.1679(4) 0.1652(4) 0.0532(16) Uani 1 1 d . . . . .
C30 C 0.7571(6) 0.0836(4) 0.1130(4) 0.0527(16) Uani 1 1 d . . . . .
C31 C 0.8255(6) 0.0862(4) 0.0596(4) 0.0537(16) Uani 1 1 d . . . . .
C32 C 0.8448(6) 0.0089(4) 0.0119(4) 0.0556(16) Uani 1 1 d . . . . .
C33 C 0.8030(6) -0.0722(4) 0.0201(4) 0.0618(18) Uani 1 1 d . . . . .
C34 C 0.7369(6) -0.0780(4) 0.0710(5) 0.0599(18) Uani 1 1 d . . . . .
C35 C 0.7132(6) -0.0012(4) 0.1180(4) 0.0535(16) Uani 1 1 d . . . . .
C36 C 0.8893(6) 0.5427(4) 0.7504(4) 0.0544(16) Uani 1 1 d . . . . .
C37 C 0.9906(8) 0.5417(6) 0.7810(5) 0.083(2) Uani 1 1 d . . . . .
C38 C 1.0075(11) 0.5107(8) 0.8412(7) 0.120(4) Uani 1 1 d . . . . .
C39 C 0.9149(15) 0.4779(7) 0.8653(7) 0.126(5) Uani 1 1 d . . . . .
C40 C 0.8092(11) 0.4759(6) 0.8351(6) 0.093(3) Uani 1 1 d . . . . .
C41 C 0.7956(8) 0.5084(5) 0.7774(5) 0.067(2) Uani 1 1 d . . . . .
C42 C 0.8506(6) 0.9460(5) 0.7455(4) 0.0574(17) Uani 1 1 d . . . . .
C43 C 0.9631(7) 1.0182(4) 0.7809(4) 0.069(2) Uani 1 1 d . . . . .
C44 C 0.9800(9) 1.1092(5) 0.8394(5) 0.087(3) Uani 1 1 d . . . . .
C45 C 0.8870(11) 1.1283(6) 0.8591(5) 0.090(3) Uani 1 1 d . . . . .
C46 C 0.7806(10) 1.0573(7) 0.8263(6) 0.095(3) Uani 1 1 d . . . . .
C47 C 0.7630(7) 0.9678(5) 0.7692(5) 0.076(2) Uani 1 1 d . . . . .
C48 C 0.5738(6) 0.7148(4) 0.3371(4) 0.0563(17) Uani 1 1 d . . . . .
C49 C 0.4635(6) 0.7099(5) 0.3516(5) 0.0602(18) Uani 1 1 d . . . . .
C50 C 0.3924(7) 0.7368(5) 0.3135(5) 0.074(2) Uani 1 1 d . . . . .
C51 C 0.4252(9) 0.7676(6) 0.2593(6) 0.092(3) Uani 1 1 d . . . . .
C52 C 0.5288(10) 0.7742(5) 0.2426(5) 0.083(3) Uani 1 1 d . . . . .
C53 C 0.6036(7) 0.7466(4) 0.2825(4) 0.0626(18) Uani 1 1 d . . . . .
C54 C 0.4831(6) 0.3769(4) 0.0790(4) 0.0482(15) Uani 1 1 d . . . . .
C55 C 0.3717(7) 0.3599(4) 0.0830(4) 0.0608(18) Uani 1 1 d . . . . .
C56 C 0.2860(7) 0.3568(5) 0.0250(5) 0.072(2) Uani 1 1 d . . . . .
C57 C 0.3165(9) 0.3716(5) -0.0388(5) 0.083(3) Uani 1 1 d . . . . .
C58 C 0.4286(8) 0.3877(4) -0.0449(4) 0.070(2) Uani 1 1 d . . . . .
C59 C 0.5104(7) 0.3905(4) 0.0132(4) 0.0589(18) Uani 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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 '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
O1 Pd1 N2 90.45(17) . . ?
N1 Pd1 O1 172.57(17) . . ?
N1 Pd1 N2 94.50(19) . . ?
C7 Pd1 O1 87.2(2) . . ?
C7 Pd1 N1 88.2(2) . . ?
C7 Pd1 N2 175.6(2) . . ?
C5 S1 C8 90.0(3) . . ?
C1 S2 C4 92.7(3) . . ?
C21 O1 Pd1 134.3(4) . . ?
C10 N1 Pd1 129.5(4) . . ?
C13 N1 Pd1 123.3(4) . . ?
C13 N1 C10 107.1(5) . . ?
C15 N2 Pd1 119.3(4) . . ?
C18 N2 Pd1 134.0(4) . . ?
C18 N2 C15 106.7(5) . . ?
C21 N3 H3 124.4 . . ?
C21 N3 C23 111.3(5) . . ?
C23 N3 H3 124.4 . . ?
C25 N4 C28 107.5(5) . . ?
C2 C1 S2 109.5(5) . . ?
C2 C1 C29 130.3(6) . . ?
C29 C1 S2 120.1(5) . . ?
C1 C2 H2 123.0 . . ?
C1 C2 C3 114.0(5) . . ?
C3 C2 H2 123.0 . . ?
C2 C3 H3A 123.5 . . ?
C4 C3 C2 112.9(6) . . ?
C4 C3 H3A 123.5 . . ?
C3 C4 S2 110.7(5) . . ?
C3 C4 C5 136.9(6) . . ?
C5 C4 S2 112.3(4) . . ?
C4 C5 S1 129.8(5) . . ?
C6 C5 S1 110.7(5) . . ?
C6 C5 C4 119.3(6) . . ?
C5 C6 H6 121.9 . . ?
C7 C6 C5 116.3(6) . . ?
C7 C6 H6 121.9 . . ?
C6 C7 Pd1 120.9(5) . . ?
C6 C7 C8 109.7(5) . . ?
C8 C7 Pd1 128.7(4) . . ?
C7 C8 S1 113.2(4) . . ?
C9 C8 S1 121.8(5) . . ?
C9 C8 C7 125.0(5) . . ?
C8 C9 C10 122.3(6) . . ?
C8 C9 C36 119.9(5) . . ?
C10 C9 C36 117.8(5) . . ?
N1 C10 C9 125.2(6) . . ?
N1 C10 C11 109.5(5) . . ?
C9 C10 C11 125.2(6) . . ?
C10 C11 H11 126.6 . . ?
C12 C11 C10 106.7(6) . . ?
C12 C11 H11 126.6 . . ?
C11 C12 H12 126.2 . . ?
C11 C12 C13 107.6(5) . . ?
C13 C12 H12 126.2 . . ?
N1 C13 C12 109.2(5) . . ?
N1 C13 C14 125.6(6) . . ?
C14 C13 C12 125.1(6) . . ?
C13 C14 C42 115.6(6) . . ?
C15 C14 C13 127.9(6) . . ?
C15 C14 C42 116.3(5) . . ?
N2 C15 C16 108.6(5) . . ?
C14 C15 N2 126.8(5) . . ?
C14 C15 C16 124.5(6) . . ?
C15 C16 H16 126.3 . . ?
C17 C16 C15 107.3(5) . . ?
C17 C16 H16 126.3 . . ?
C16 C17 H17 125.5 . . ?
C16 C17 C18 109.0(6) . . ?
C18 C17 H17 125.5 . . ?
N2 C18 C17 108.0(5) . . ?
N2 C18 C19 131.8(5) . . ?
C19 C18 C17 120.1(5) . . ?
C18 C19 C48 114.2(5) . . ?
C20 C19 C18 132.4(5) . . ?
C20 C19 C48 113.5(5) . . ?
C19 C20 C21 126.9(5) . . ?
C22 C20 C19 126.6(5) . . ?
C22 C20 C21 106.1(5) . . ?
O1 C21 N3 122.9(5) . . ?
O1 C21 C20 130.7(5) . . ?
N3 C21 C20 106.3(5) . . ?
C20 C22 H22 124.9 . . ?
C20 C22 C23 110.1(5) . . ?
C23 C22 H22 124.9 . . ?
N3 C23 C24 123.5(5) . . ?
C22 C23 N3 106.1(5) . . ?
C22 C23 C24 130.4(6) . . ?
C23 C24 C25 126.4(6) . . ?
C23 C24 C54 117.6(5) . . ?
C25 C24 C54 116.0(5) . . ?
N4 C25 C24 122.7(6) . . ?
N4 C25 C26 109.9(5) . . ?
C24 C25 C26 127.4(6) . . ?
C25 C26 H26 126.8 . . ?
C27 C26 C25 106.3(6) . . ?
C27 C26 H26 126.8 . . ?
C26 C27 H27 126.3 . . ?
C26 C27 C28 107.4(6) . . ?
C28 C27 H27 126.3 . . ?
N4 C28 C27 108.7(5) . . ?
N4 C28 C29 123.1(6) . . ?
C29 C28 C27 128.1(6) . . ?
C1 C29 C30 116.9(5) . . ?
C28 C29 C1 123.7(5) . . ?
C28 C29 C30 119.3(6) . . ?
C31 C30 C29 121.4(5) . . ?
C31 C30 C35 116.5(5) . . ?
C35 C30 C29 122.1(6) . . ?
F1 C31 C30 120.6(5) . . ?
F1 C31 C32 117.7(6) . . ?
C32 C31 C30 121.7(6) . . ?
F2 C32 C31 119.7(6) . . ?
F2 C32 C33 120.1(5) . . ?
C31 C32 C33 120.1(6) . . ?
F3 C33 C32 119.5(6) . . ?
C34 C33 F3 120.2(6) . . ?
C34 C33 C32 120.2(6) . . ?
F4 C34 C35 118.2(6) . . ?
C33 C34 F4 121.4(6) . . ?
C33 C34 C35 120.4(6) . . ?
F5 C35 C30 120.0(5) . . ?
F5 C35 C34 119.0(5) . . ?
C34 C35 C30 121.0(6) . . ?
C37 C36 C9 122.2(6) . . ?
C37 C36 C41 117.4(7) . . ?
C41 C36 C9 120.4(6) . . ?
F10 C37 C38 116.0(9) . . ?
C36 C37 F10 120.2(7) . . ?
C36 C37 C38 123.7(9) . . ?
F9 C38 C37 119.1(11) . . ?
F9 C38 C39 124.0(11) . . ?
C39 C38 C37 116.9(11) . . ?
F8 C39 C40 118.6(13) . . ?
C38 C39 F8 119.8(14) . . ?
C38 C39 C40 121.7(10) . . ?
F7 C40 C41 117.7(11) . . ?
C39 C40 F7 122.1(10) . . ?
C39 C40 C41 120.2(9) . . ?
F6 C41 C36 121.8(7) . . ?
F6 C41 C40 118.1(8) . . ?
C36 C41 C40 120.1(9) . . ?
C43 C42 C14 119.4(6) . . ?
C47 C42 C14 122.9(6) . . ?
C47 C42 C43 117.6(7) . . ?
F11 C43 C42 120.9(6) . . ?
F11 C43 C44 119.3(7) . . ?
C42 C43 C44 119.7(8) . . ?
F12 C44 C43 117.7(9) . . ?
F12 C44 C45 122.0(8) . . ?
C45 C44 C43 120.3(8) . . ?
F13 C45 C44 118.1(10) . . ?
F13 C45 C46 122.9(10) . . ?
C46 C45 C44 118.8(7) . . ?
F14 C46 C45 118.5(9) . . ?
F14 C46 C47 120.2(10) . . ?
C45 C46 C47 121.3(8) . . ?
F15 C47 C46 117.3(8) . . ?
C42 C47 F15 120.5(7) . . ?
C42 C47 C46 122.2(8) . . ?
C49 C48 C19 119.5(6) . . ?
C53 C48 C19 124.1(6) . . ?
C53 C48 C49 116.4(6) . . ?
F16 C49 C48 119.0(6) . . ?
F16 C49 C50 118.9(7) . . ?
C50 C49 C48 122.1(7) . . ?
F17 C50 C49 121.7(8) . . ?
F17 C50 C51 118.7(8) . . ?
C51 C50 C49 119.6(8) . . ?
F18 C51 C52 117.7(10) . . ?
C50 C51 F18 120.8(10) . . ?
C50 C51 C52 121.5(8) . . ?
F19 C52 C51 123.6(8) . . ?
F19 C52 C53 117.2(9) . . ?
C51 C52 C53 119.1(8) . . ?
F20 C53 C48 119.7(6) . . ?
F20 C53 C52 119.0(7) . . ?
C48 C53 C52 121.3(8) . . ?
C55 C54 C24 121.5(6) . . ?
C55 C54 C59 117.1(6) . . ?
C59 C54 C24 121.4(6) . . ?
F21 C55 C54 120.2(6) . . ?
F21 C55 C56 116.6(7) . . ?
C54 C55 C56 123.2(8) . . ?
F22 C56 C55 119.8(8) . . ?
F22 C56 C57 122.0(8) . . ?
C57 C56 C55 118.1(8) . . ?
F23 C57 C56 118.4(10) . . ?
F23 C57 C58 121.6(9) . . ?
C56 C57 C58 119.9(7) . . ?
F24 C58 C57 119.8(7) . . ?
F24 C58 C59 119.9(8) . . ?
C59 C58 C57 120.3(8) . . ?
F25 C59 C54 120.1(6) . . ?
F25 C59 C58 118.5(7) . . ?
C58 C59 C54 121.3(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 O1 2.068(4) . ?
Pd1 N1 1.984(5) . ?
Pd1 N2 2.086(5) . ?
Pd1 C7 1.980(6) . ?
S1 C5 1.730(7) . ?
S1 C8 1.750(6) . ?
S2 C1 1.731(6) . ?
S2 C4 1.730(7) . ?
F1 C31 1.335(7) . ?
F2 C32 1.347(7) . ?
F3 C33 1.348(7) . ?
F4 C34 1.355(7) . ?
F5 C35 1.318(7) . ?
F6 C41 1.305(9) . ?
F7 C40 1.371(11) . ?
F8 C39 1.365(11) . ?
F9 C38 1.323(12) . ?
F10 C37 1.353(9) . ?
F11 C43 1.305(8) . ?
F12 C44 1.335(10) . ?
F13 C45 1.330(8) . ?
F14 C46 1.337(10) . ?
F15 C47 1.351(9) . ?
F16 C49 1.325(8) . ?
F17 C50 1.319(9) . ?
F18 C51 1.348(9) . ?
F19 C52 1.332(9) . ?
F20 C53 1.314(8) . ?
F21 C55 1.342(8) . ?
F22 C56 1.330(9) . ?
F23 C57 1.336(8) . ?
F24 C58 1.338(9) . ?
F25 C59 1.343(8) . ?
O1 C21 1.227(7) . ?
N1 C10 1.372(7) . ?
N1 C13 1.362(7) . ?
N2 C15 1.391(7) . ?
N2 C18 1.381(7) . ?
N3 H3 0.8700 . ?
N3 C21 1.355(7) . ?
N3 C23 1.398(7) . ?
N4 C25 1.341(8) . ?
N4 C28 1.379(7) . ?
C1 C2 1.391(8) . ?
C1 C29 1.413(9) . ?
C2 H2 0.9400 . ?
C2 C3 1.400(9) . ?
C3 H3A 0.9400 . ?
C3 C4 1.379(8) . ?
C4 C5 1.425(9) . ?
C5 C6 1.385(8) . ?
C6 H6 0.9400 . ?
C6 C7 1.375(8) . ?
C7 C8 1.398(8) . ?
C8 C9 1.397(9) . ?
C9 C10 1.408(8) . ?
C9 C36 1.498(9) . ?
C10 C11 1.430(8) . ?
C11 H11 0.9400 . ?
C11 C12 1.356(9) . ?
C12 H12 0.9400 . ?
C12 C13 1.431(9) . ?
C13 C14 1.411(8) . ?
C14 C15 1.367(9) . ?
C14 C42 1.523(8) . ?
C15 C16 1.454(8) . ?
C16 H16 0.9400 . ?
C16 C17 1.318(9) . ?
C17 H17 0.9400 . ?
C17 C18 1.453(8) . ?
C18 C19 1.422(8) . ?
C19 C20 1.419(7) . ?
C19 C48 1.487(8) . ?
C20 C21 1.465(8) . ?
C20 C22 1.385(8) . ?
C22 H22 0.9400 . ?
C22 C23 1.393(7) . ?
C23 C24 1.391(8) . ?
C24 C25 1.427(8) . ?
C24 C54 1.499(9) . ?
C25 C26 1.461(9) . ?
C26 H26 0.9400 . ?
C26 C27 1.347(8) . ?
C27 H27 0.9400 . ?
C27 C28 1.447(9) . ?
C28 C29 1.384(8) . ?
C29 C30 1.482(8) . ?
C30 C31 1.392(9) . ?
C30 C35 1.406(8) . ?
C31 C32 1.371(8) . ?
C32 C33 1.379(9) . ?
C33 C34 1.343(9) . ?
C34 C35 1.392(9) . ?
C36 C37 1.343(10) . ?
C36 C41 1.387(9) . ?
C37 C38 1.428(12) . ?
C38 C39 1.336(16) . ?
C39 C40 1.369(15) . ?
C40 C41 1.397(12) . ?
C42 C43 1.406(10) . ?
C42 C47 1.340(10) . ?
C43 C44 1.410(10) . ?
C44 C45 1.367(12) . ?
C45 C46 1.347(13) . ?
C46 C47 1.382(11) . ?
C48 C49 1.433(9) . ?
C48 C53 1.359(9) . ?
C49 C50 1.368(10) . ?
C50 C51 1.350(12) . ?
C51 C52 1.361(12) . ?
C52 C53 1.428(11) . ?
C54 C55 1.362(9) . ?
C54 C59 1.388(9) . ?
C55 C56 1.402(10) . ?
C56 C57 1.373(12) . ?
C57 C58 1.383(12) . ?
C58 C59 1.375(10) . ?
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 O1 C21 N3 -136.8(5) . . . . ?
Pd1 O1 C21 C20 46.9(8) . . . . ?
Pd1 N1 C10 C9 2.0(9) . . . . ?
Pd1 N1 C10 C11 177.1(4) . . . . ?
Pd1 N1 C13 C12 -177.4(4) . . . . ?
Pd1 N1 C13 C14 6.6(8) . . . . ?
Pd1 N2 C15 C14 -9.3(8) . . . . ?
Pd1 N2 C15 C16 173.2(4) . . . . ?
Pd1 N2 C18 C17 -173.8(4) . . . . ?
Pd1 N2 C18 C19 9.0(10) . . . . ?
Pd1 C7 C8 S1 169.8(3) . . . . ?
Pd1 C7 C8 C9 -10.0(9) . . . . ?
S1 C5 C6 C7 -2.4(7) . . . . ?
S1 C8 C9 C10 -179.6(4) . . . . ?
S1 C8 C9 C36 -0.5(8) . . . . ?
S2 C1 C2 C3 -2.0(7) . . . . ?
S2 C1 C29 C28 6.9(9) . . . . ?
S2 C1 C29 C30 -176.1(5) . . . . ?
S2 C4 C5 S1 148.6(4) . . . . ?
S2 C4 C5 C6 -25.0(8) . . . . ?
F1 C31 C32 F2 2.0(9) . . . . ?
F1 C31 C32 C33 178.1(6) . . . . ?
F2 C32 C33 F3 -2.8(10) . . . . ?
F2 C32 C33 C34 -179.7(7) . . . . ?
F3 C33 C34 F4 1.4(11) . . . . ?
F3 C33 C34 C35 -179.1(6) . . . . ?
F4 C34 C35 F5 -1.9(10) . . . . ?
F4 C34 C35 C30 179.9(6) . . . . ?
F7 C40 C41 F6 -3.2(10) . . . . ?
F7 C40 C41 C36 178.7(6) . . . . ?
F8 C39 C40 F7 2.5(15) . . . . ?
F8 C39 C40 C41 -178.9(8) . . . . ?
F9 C38 C39 F8 0(2) . . . . ?
F9 C38 C39 C40 -179.1(11) . . . . ?
F10 C37 C38 F9 -1.1(15) . . . . ?
F10 C37 C38 C39 -178.9(10) . . . . ?
F11 C43 C44 F12 2.5(12) . . . . ?
F11 C43 C44 C45 -178.8(7) . . . . ?
F12 C44 C45 F13 -1.1(13) . . . . ?
F12 C44 C45 C46 -176.5(9) . . . . ?
F13 C45 C46 F14 2.6(14) . . . . ?
F13 C45 C46 C47 -179.8(8) . . . . ?
F14 C46 C47 F15 0.4(13) . . . . ?
F14 C46 C47 C42 179.9(8) . . . . ?
F16 C49 C50 F17 -1.3(11) . . . . ?
F16 C49 C50 C51 179.1(7) . . . . ?
F17 C50 C51 F18 0.0(13) . . . . ?
F17 C50 C51 C52 179.2(7) . . . . ?
F18 C51 C52 F19 -1.6(12) . . . . ?
F18 C51 C52 C53 -179.8(7) . . . . ?
F19 C52 C53 F20 1.3(10) . . . . ?
F19 C52 C53 C48 -179.0(6) . . . . ?
F21 C55 C56 F22 2.0(9) . . . . ?
F21 C55 C56 C57 -178.1(6) . . . . ?
F22 C56 C57 F23 0.6(10) . . . . ?
F22 C56 C57 C58 -179.3(6) . . . . ?
F23 C57 C58 F24 -0.4(10) . . . . ?
F23 C57 C58 C59 179.2(5) . . . . ?
F24 C58 C59 F25 1.8(9) . . . . ?
F24 C58 C59 C54 179.9(5) . . . . ?
N1 C10 C11 C12 0.1(7) . . . . ?
N1 C13 C14 C15 6.2(10) . . . . ?
N1 C13 C14 C42 -178.9(5) . . . . ?
N2 C15 C16 C17 4.5(7) . . . . ?
N2 C18 C19 C20 -14.1(11) . . . . ?
N2 C18 C19 C48 166.2(6) . . . . ?
N3 C23 C24 C25 4.5(9) . . . . ?
N3 C23 C24 C54 -176.6(5) . . . . ?
N4 C25 C26 C27 -2.1(7) . . . . ?
N4 C28 C29 C1 2.8(10) . . . . ?
N4 C28 C29 C30 -174.1(6) . . . . ?
C1 S2 C4 C3 -4.1(5) . . . . ?
C1 S2 C4 C5 172.4(5) . . . . ?
C1 C2 C3 C4 -1.1(8) . . . . ?
C1 C29 C30 C31 -115.1(7) . . . . ?
C1 C29 C30 C35 61.1(9) . . . . ?
C2 C1 C29 C28 -173.5(7) . . . . ?
C2 C1 C29 C30 3.5(10) . . . . ?
C2 C3 C4 S2 3.6(7) . . . . ?
C2 C3 C4 C5 -171.5(7) . . . . ?
C3 C4 C5 S1 -36.3(11) . . . . ?
C3 C4 C5 C6 150.1(7) . . . . ?
C4 S2 C1 C2 3.4(5) . . . . ?
C4 S2 C1 C29 -176.9(5) . . . . ?
C4 C5 C6 C7 172.4(6) . . . . ?
C5 S1 C8 C7 -0.5(5) . . . . ?
C5 S1 C8 C9 179.3(5) . . . . ?
C5 C6 C7 Pd1 -169.4(4) . . . . ?
C5 C6 C7 C8 2.0(8) . . . . ?
C6 C7 C8 S1 -0.7(7) . . . . ?
C6 C7 C8 C9 179.5(6) . . . . ?
C7 C8 C9 C10 0.1(9) . . . . ?
C7 C8 C9 C36 179.2(6) . . . . ?
C8 S1 C5 C4 -172.5(6) . . . . ?
C8 S1 C5 C6 1.6(5) . . . . ?
C8 C9 C10 N1 3.9(9) . . . . ?
C8 C9 C10 C11 -170.5(6) . . . . ?
C8 C9 C36 C37 73.8(9) . . . . ?
C8 C9 C36 C41 -103.3(7) . . . . ?
C9 C10 C11 C12 175.3(6) . . . . ?
C9 C36 C37 F10 2.0(12) . . . . ?
C9 C36 C37 C38 -179.4(8) . . . . ?
C9 C36 C41 F6 0.1(10) . . . . ?
C9 C36 C41 C40 178.2(6) . . . . ?
C10 N1 C13 C12 0.0(7) . . . . ?
C10 N1 C13 C14 -176.0(6) . . . . ?
C10 C9 C36 C37 -107.0(8) . . . . ?
C10 C9 C36 C41 75.8(8) . . . . ?
C10 C11 C12 C13 -0.1(7) . . . . ?
C11 C12 C13 N1 0.1(7) . . . . ?
C11 C12 C13 C14 176.1(6) . . . . ?
C12 C13 C14 C15 -169.2(6) . . . . ?
C12 C13 C14 C42 5.8(9) . . . . ?
C13 N1 C10 C9 -175.2(6) . . . . ?
C13 N1 C10 C11 0.0(7) . . . . ?
C13 C14 C15 N2 -4.1(11) . . . . ?
C13 C14 C15 C16 173.1(6) . . . . ?
C13 C14 C42 C43 83.6(8) . . . . ?
C13 C14 C42 C47 -100.1(8) . . . . ?
C14 C15 C16 C17 -173.1(6) . . . . ?
C14 C42 C43 F11 -7.1(11) . . . . ?
C14 C42 C43 C44 176.9(7) . . . . ?
C14 C42 C47 F15 3.0(12) . . . . ?
C14 C42 C47 C46 -176.6(8) . . . . ?
C15 N2 C18 C17 4.9(6) . . . . ?
C15 N2 C18 C19 -172.3(6) . . . . ?
C15 C14 C42 C43 -100.8(8) . . . . ?
C15 C14 C42 C47 75.5(9) . . . . ?
C15 C16 C17 C18 -1.3(8) . . . . ?
C16 C17 C18 N2 -2.2(7) . . . . ?
C16 C17 C18 C19 175.4(6) . . . . ?
C17 C18 C19 C20 169.0(6) . . . . ?
C17 C18 C19 C48 -10.7(8) . . . . ?
C18 N2 C15 C14 171.7(6) . . . . ?
C18 N2 C15 C16 -5.8(6) . . . . ?
C18 C19 C20 C21 -10.6(10) . . . . ?
C18 C19 C20 C22 177.3(6) . . . . ?
C18 C19 C48 C49 -75.4(7) . . . . ?
C18 C19 C48 C53 104.5(7) . . . . ?
C19 C20 C21 O1 2.5(10) . . . . ?
C19 C20 C21 N3 -174.3(5) . . . . ?
C19 C20 C22 C23 175.0(5) . . . . ?
C19 C48 C49 F16 1.1(9) . . . . ?
C19 C48 C49 C50 179.0(6) . . . . ?
C19 C48 C53 F20 0.5(10) . . . . ?
C19 C48 C53 C52 -179.3(6) . . . . ?
C20 C19 C48 C49 104.9(6) . . . . ?
C20 C19 C48 C53 -75.3(8) . . . . ?
C20 C22 C23 N3 -1.6(6) . . . . ?
C20 C22 C23 C24 179.3(6) . . . . ?
C21 N3 C23 C22 1.0(6) . . . . ?
C21 N3 C23 C24 -179.8(5) . . . . ?
C21 C20 C22 C23 1.5(6) . . . . ?
C22 C20 C21 O1 175.9(6) . . . . ?
C22 C20 C21 N3 -0.9(6) . . . . ?
C22 C23 C24 C25 -176.5(6) . . . . ?
C22 C23 C24 C54 2.4(9) . . . . ?
C23 N3 C21 O1 -177.2(5) . . . . ?
C23 N3 C21 C20 -0.1(6) . . . . ?
C23 C24 C25 N4 9.0(10) . . . . ?
C23 C24 C25 C26 -172.6(6) . . . . ?
C23 C24 C54 C55 -72.2(7) . . . . ?
C23 C24 C54 C59 107.6(7) . . . . ?
C24 C25 C26 C27 179.3(6) . . . . ?
C24 C54 C55 F21 -2.9(9) . . . . ?
C24 C54 C55 C56 179.1(5) . . . . ?
C24 C54 C59 F25 -1.2(8) . . . . ?
C24 C54 C59 C58 -179.2(6) . . . . ?
C25 N4 C28 C27 2.0(7) . . . . ?
C25 N4 C28 C29 -175.2(6) . . . . ?
C25 C24 C54 C55 106.8(7) . . . . ?
C25 C24 C54 C59 -73.4(7) . . . . ?
C25 C26 C27 C28 3.3(7) . . . . ?
C26 C27 C28 N4 -3.4(8) . . . . ?
C26 C27 C28 C29 173.6(7) . . . . ?
C27 C28 C29 C1 -173.8(7) . . . . ?
C27 C28 C29 C30 9.2(10) . . . . ?
C28 N4 C25 C24 178.7(6) . . . . ?
C28 N4 C25 C26 0.0(7) . . . . ?
C28 C29 C30 C31 62.0(9) . . . . ?
C28 C29 C30 C35 -121.8(7) . . . . ?
C29 C1 C2 C3 178.4(6) . . . . ?
C29 C30 C31 F1 -3.6(10) . . . . ?
C29 C30 C31 C32 179.1(6) . . . . ?
C29 C30 C35 F5 4.8(10) . . . . ?
C29 C30 C35 C34 -177.0(6) . . . . ?
C30 C31 C32 F2 179.4(6) . . . . ?
C30 C31 C32 C33 -4.5(11) . . . . ?
C31 C30 C35 F5 -178.7(6) . . . . ?
C31 C30 C35 C34 -0.6(10) . . . . ?
C31 C32 C33 F3 -178.9(6) . . . . ?
C31 C32 C33 C34 4.2(11) . . . . ?
C32 C33 C34 F4 178.3(6) . . . . ?
C32 C33 C34 C35 -2.1(11) . . . . ?
C33 C34 C35 F5 178.6(7) . . . . ?
C33 C34 C35 C30 0.4(11) . . . . ?
C35 C30 C31 F1 180.0(6) . . . . ?
C35 C30 C31 C32 2.7(10) . . . . ?
C36 C9 C10 N1 -175.2(6) . . . . ?
C36 C9 C10 C11 10.4(9) . . . . ?
C36 C37 C38 F9 -179.7(10) . . . . ?
C36 C37 C38 C39 2.5(17) . . . . ?
C37 C36 C41 F6 -177.1(7) . . . . ?
C37 C36 C41 C40 0.9(11) . . . . ?
C37 C38 C39 F8 177.8(10) . . . . ?
C37 C38 C39 C40 -1.4(18) . . . . ?
C38 C39 C40 F7 -178.3(10) . . . . ?
C38 C39 C40 C41 0.2(16) . . . . ?
C39 C40 C41 F6 178.2(8) . . . . ?
C39 C40 C41 C36 0.1(12) . . . . ?
C41 C36 C37 F10 179.2(7) . . . . ?
C41 C36 C37 C38 -2.2(13) . . . . ?
C42 C14 C15 N2 -179.0(6) . . . . ?
C42 C14 C15 C16 -1.9(9) . . . . ?
C42 C43 C44 F12 178.5(7) . . . . ?
C42 C43 C44 C45 -2.8(12) . . . . ?
C43 C42 C47 F15 179.4(7) . . . . ?
C43 C42 C47 C46 -0.2(12) . . . . ?
C43 C44 C45 F13 -179.7(7) . . . . ?
C43 C44 C45 C46 4.9(13) . . . . ?
C44 C45 C46 F14 177.7(8) . . . . ?
C44 C45 C46 C47 -4.7(14) . . . . ?
C45 C46 C47 F15 -177.2(8) . . . . ?
C45 C46 C47 C42 2.4(14) . . . . ?
C47 C42 C43 F11 176.4(7) . . . . ?
C47 C42 C43 C44 0.4(11) . . . . ?
C48 C19 C20 C21 169.1(5) . . . . ?
C48 C19 C20 C22 -3.0(8) . . . . ?
C48 C49 C50 F17 -179.3(6) . . . . ?
C48 C49 C50 C51 1.1(12) . . . . ?
C49 C48 C53 F20 -179.7(6) . . . . ?
C49 C48 C53 C52 0.6(9) . . . . ?
C49 C50 C51 F18 179.6(7) . . . . ?
C49 C50 C51 C52 -1.2(13) . . . . ?
C50 C51 C52 F19 179.1(8) . . . . ?
C50 C51 C52 C53 0.9(13) . . . . ?
C51 C52 C53 F20 179.6(7) . . . . ?
C51 C52 C53 C48 -0.6(11) . . . . ?
C53 C48 C49 F16 -178.8(6) . . . . ?
C53 C48 C49 C50 -0.8(10) . . . . ?
C54 C24 C25 N4 -169.9(6) . . . . ?
C54 C24 C25 C26 8.5(9) . . . . ?
C54 C55 C56 F22 -179.9(6) . . . . ?
C54 C55 C56 C57 0.0(9) . . . . ?
C55 C54 C59 F25 178.6(5) . . . . ?
C55 C54 C59 C58 0.6(9) . . . . ?
C55 C56 C57 F23 -179.4(6) . . . . ?
C55 C56 C57 C58 0.8(9) . . . . ?
C56 C57 C58 F24 179.4(6) . . . . ?
C56 C57 C58 C59 -0.9(10) . . . . ?
C57 C58 C59 F25 -177.9(6) . . . . ?
C57 C58 C59 C54 0.2(9) . . . . ?
C59 C54 C55 F21 177.3(5) . . . . ?
C59 C54 C55 C56 -0.7(9) . . . . ?
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 -0.041 0.027 0.500 930 197 ' '
2 0.228 0.689 0.024 16 2 ' '
3 0.772 0.311 0.976 16 2 ' '
