#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:02:10 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290123 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/06/1570646.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_1570646
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_sum            'C59 H13 F25 N4 O S2'
_chemical_formula_weight         1332.85
_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_method           SHELXL-2013
_audit_update_record
;
2023-06-27 deposited with the CCDC.	2024-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                95.08(3)
_cell_angle_beta                 95.96(4)
_cell_angle_gamma                92.17(3)
_cell_formula_units_Z            2
_cell_length_a                   9.774(10)
_cell_length_b                   14.769(14)
_cell_length_c                   18.881(19)
_cell_measurement_reflns_used    7195
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      48.848
_cell_measurement_theta_min      4.339
_cell_volume                     2697(5)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.990
_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  0.1112
_diffrn_reflns_av_unetI/netI     0.1337
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            32319
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.097
_exptl_absorpt_coefficient_mu    0.233
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5247
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.070
_platon_squeeze_details
;
;
_refine_diff_density_max         0.810
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     820
_refine_ls_number_reflns         9434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.2084
_refine_ls_R_factor_gt           0.1215
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1221P)²+11.8648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3026
_refine_ls_wR_factor_ref         0.3407
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4447
_reflns_number_total             9434
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05473j2.cif
_cod_data_source_block           mo_d8v21520_0m
_cod_depositor_comments
'Adding full bibliography for 1570646--1570650.cif.'
_cod_database_code               1570646
_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_min   0.959
_shelx_estimated_absorpt_t_max   0.984
_shelxl_version_number           2013-4
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
S1 S 0.8712(2) 0.53099(15) 0.40826(13) 0.0480(6) Uani 1 1 d . . . . .
S2 S 0.6722(2) 0.46913(15) 0.53632(14) 0.0488(6) Uani 1 1 d . . . . .
F1 F 0.3879(6) 0.5907(4) 0.7016(3) 0.0738(18) Uani 1 1 d . . . . .
F2 F 0.3229(8) 0.6231(5) 0.8373(4) 0.104(3) Uani 1 1 d . . . . .
F3 F 0.4052(8) 0.5114(6) 0.9377(4) 0.110(3) Uani 1 1 d . . . . .
F4 F 0.5654(8) 0.3707(5) 0.9036(3) 0.097(2) Uani 1 1 d . . . . .
F5 F 0.6234(6) 0.3334(3) 0.7681(3) 0.0653(16) Uani 1 1 d . . . . .
F6 F 0.3985(6) 0.0313(4) 0.5463(3) 0.0685(16) Uani 1 1 d . . . . .
F7 F 0.2010(6) -0.1045(4) 0.5219(4) 0.083(2) Uani 1 1 d . . . . .
F8 F -0.0115(6) -0.0946(4) 0.4202(4) 0.0781(19) Uani 1 1 d . . . . .
F9 F -0.0248(6) 0.0486(4) 0.3409(4) 0.0839(19) Uani 1 1 d . . . . .
F10 F 0.1728(6) 0.1834(4) 0.3636(3) 0.0704(16) Uani 1 1 d . . . . .
F11 F 0.7189(6) -0.0471(4) 0.2963(3) 0.0751(18) Uani 1 1 d . . . . .
F12 F 0.5771(7) -0.1916(4) 0.2230(4) 0.089(2) Uani 1 1 d . . . . .
F13 F 0.3734(9) -0.1668(5) 0.1200(5) 0.122(3) Uani 1 1 d . . . . .
F14 F 0.3143(12) 0.0050(6) 0.0880(5) 0.162(4) Uani 1 1 d . . . . .
F15 F 0.4634(10) 0.1497(5) 0.1581(5) 0.126(3) Uani 1 1 d . . . . .
F16 F 0.8905(7) 0.3013(6) 0.0263(4) 0.099(2) Uani 1 1 d . . . . .
F17 F 1.0240(8) 0.2621(6) -0.0891(4) 0.107(3) Uani 1 1 d . . . . .
F18 F 1.3022(8) 0.2537(6) -0.0770(4) 0.111(3) Uani 1 1 d . . . . .
F19 F 1.4462(8) 0.2874(6) 0.0533(4) 0.111(3) Uani 1 1 d . . . . .
F20 F 1.3122(6) 0.3224(5) 0.1706(4) 0.0815(19) Uani 1 1 d . . . . .
F21 F 0.8452(6) 0.7286(4) 0.2229(3) 0.0682(16) Uani 1 1 d . . . . .
F22 F 0.9167(8) 0.8952(5) 0.1874(4) 0.093(2) Uani 1 1 d . . . . .
F23 F 1.1677(8) 0.9742(4) 0.2391(4) 0.102(2) Uani 1 1 d . . . . .
F24 F 1.3419(7) 0.8895(4) 0.3294(4) 0.088(2) Uani 1 1 d . . . . .
F25 F 1.2690(5) 0.7249(4) 0.3660(3) 0.0658(16) Uani 1 1 d . . . . .
O1 O 0.7917(6) 0.3038(4) 0.3753(4) 0.0550(17) Uani 1 1 d . . . . .
N1 N 0.4836(7) 0.3250(5) 0.5512(4) 0.0481(19) Uani 1 1 d . . . . .
N2 N 0.6010(8) 0.2662(5) 0.4335(4) 0.053(2) Uani 1 1 d . . . . .
N3 N 0.8574(8) 0.2520(6) 0.2391(4) 0.057(2) Uani 1 1 d . . . . .
H3 H 0.8470 0.2954 0.2722 0.069 Uiso 1 1 calc R U . . .
N4 N 0.9832(8) 0.4647(5) 0.2544(4) 0.049(2) Uani 1 1 d . . . . .
H4 H 0.9443 0.4370 0.2864 0.059 Uiso 1 1 calc R U . . .
C1 C 0.9711(10) 0.6190(6) 0.3815(5) 0.050(2) Uani 1 1 d . . . . .
C2 C 1.0067(9) 0.6861(6) 0.4375(5) 0.052(2) Uani 1 1 d . . . . .
H2 H 1.0617 0.7387 0.4336 0.062 Uiso 1 1 calc R U . . .
C3 C 0.9513(9) 0.6667(6) 0.5006(5) 0.048(2) Uani 1 1 d . . . . .
H3A H 0.9674 0.7049 0.5435 0.058 Uiso 1 1 calc R U . . .
C4 C 0.8705(9) 0.5862(6) 0.4940(5) 0.048(2) Uani 1 1 d . . . . .
C5 C 0.7936(9) 0.5584(5) 0.5488(5) 0.043(2) Uani 1 1 d . . . . .
C6 C 0.8044(10) 0.5981(6) 0.6168(5) 0.051(2) Uani 1 1 d . . . . .
H6 H 0.8667 0.6473 0.6335 0.062 Uiso 1 1 calc R U . . .
C7 C 0.7148(9) 0.5593(6) 0.6593(5) 0.047(2) Uani 1 1 d . . . . .
H7 H 0.7103 0.5804 0.7074 0.057 Uiso 1 1 calc R U . . .
C8 C 0.6334(9) 0.4874(5) 0.6250(5) 0.047(2) Uani 1 1 d . . . . .
C9 C 0.5307(8) 0.4355(5) 0.6543(5) 0.042(2) Uani 1 1 d . . . . .
C10 C 0.4599(9) 0.3575(6) 0.6194(5) 0.047(2) Uani 1 1 d . . . . .
C11 C 0.3537(9) 0.3029(6) 0.6452(5) 0.049(2) Uani 1 1 d . . . . .
H11 H 0.3184 0.3133 0.6895 0.059 Uiso 1 1 calc R U . . .
C12 C 0.3136(9) 0.2338(6) 0.5939(5) 0.050(2) Uani 1 1 d . . . . .
H12 H 0.2458 0.1872 0.5951 0.060 Uiso 1 1 calc R U . . .
C13 C 0.4007(9) 0.2482(7) 0.5356(5) 0.049(2) Uani 1 1 d . . . . .
C14 C 0.3973(9) 0.1890(6) 0.4717(5) 0.048(2) Uani 1 1 d . . . . .
C15 C 0.4963(10) 0.1988(6) 0.4224(6) 0.054(3) Uani 1 1 d . . . . .
C16 C 0.5083(11) 0.1439(6) 0.3578(5) 0.058(3) Uani 1 1 d . . . . .
H16 H 0.4488 0.0944 0.3383 0.069 Uiso 1 1 calc R U . . .
C17 C 0.6251(10) 0.1766(6) 0.3281(6) 0.053(3) Uani 1 1 d . . . . .
C18 C 0.6883(10) 0.2573(6) 0.3778(6) 0.052(2) Uani 1 1 d . . . . .
C19 C 0.6757(10) 0.1397(6) 0.2653(5) 0.053(3) Uani 1 1 d . . . . .
C20 C 0.7849(11) 0.1686(7) 0.2308(6) 0.060(3) Uani 1 1 d . . . . .
C21 C 0.8456(12) 0.1173(7) 0.1732(6) 0.069(3) Uani 1 1 d . . . . .
H21 H 0.8199 0.0567 0.1559 0.083 Uiso 1 1 calc R U . . .
C22 C 0.9422(13) 0.1681(7) 0.1485(6) 0.070(3) Uani 1 1 d . . . . .
H22 H 0.9963 0.1491 0.1121 0.085 Uiso 1 1 calc R U . . .
C23 C 0.9498(11) 0.2574(7) 0.1873(6) 0.059(3) Uani 1 1 d . . . . .
C24 C 1.0215(10) 0.3328(7) 0.1672(5) 0.055(3) Uani 1 1 d . . . . .
C25 C 1.0259(10) 0.4275(7) 0.1922(5) 0.052(2) Uani 1 1 d . . . . .
C26 C 1.0841(12) 0.4956(8) 0.1525(6) 0.067(3) Uani 1 1 d . . . . .
H26 H 1.1191 0.4856 0.1081 0.080 Uiso 1 1 calc R U . . .
C27 C 1.0790(11) 0.5752(8) 0.1906(5) 0.069(3) Uani 1 1 d . . . . .
H27 H 1.1097 0.6325 0.1789 0.083 Uiso 1 1 calc R U . . .
C28 C 1.0154(9) 0.5549(6) 0.2548(5) 0.051(2) Uani 1 1 d . . . . .
C29 C 1.0108(9) 0.6249(6) 0.3113(6) 0.052(3) Uani 1 1 d . . . . .
C30 C 1.0549(9) 0.7184(6) 0.2953(5) 0.047(2) Uani 1 1 d . . . . .
C31 C 0.9694(10) 0.7676(7) 0.2511(5) 0.053(2) Uani 1 1 d . . . . .
C32 C 1.0040(13) 0.8519(8) 0.2317(6) 0.066(3) Uani 1 1 d . . . . .
C33 C 1.1301(13) 0.8917(7) 0.2573(7) 0.072(3) Uani 1 1 d . . . . .
C34 C 1.2194(11) 0.8487(7) 0.3026(6) 0.066(3) Uani 1 1 d . . . . .
C35 C 1.1793(10) 0.7636(6) 0.3208(6) 0.054(3) Uani 1 1 d . . . . .
C36 C 0.5056(9) 0.4593(6) 0.7298(5) 0.045(2) Uani 1 1 d . . . . .
C37 C 0.4284(11) 0.5343(7) 0.7510(6) 0.065(3) Uani 1 1 d . . . . .
C38 C 0.3962(11) 0.5488(8) 0.8210(6) 0.070(3) Uani 1 1 d . . . . .
C39 C 0.4385(12) 0.4971(9) 0.8714(6) 0.076(4) Uani 1 1 d . . . . .
C40 C 0.5186(12) 0.4226(8) 0.8518(6) 0.068(3) Uani 1 1 d . . . . .
C41 C 0.5479(10) 0.4064(7) 0.7838(6) 0.057(3) Uani 1 1 d . . . . .
C42 C 0.2909(9) 0.1117(5) 0.4551(6) 0.051(3) Uani 1 1 d . . . . .
C43 C 0.2951(10) 0.0377(6) 0.4946(6) 0.054(3) Uani 1 1 d . . . . .
C44 C 0.1943(10) -0.0335(6) 0.4828(6) 0.059(3) Uani 1 1 d . . . . .
C45 C 0.0879(10) -0.0282(6) 0.4306(6) 0.057(3) Uani 1 1 d . . . . .
C46 C 0.0822(10) 0.0448(6) 0.3922(6) 0.055(3) Uani 1 1 d . . . . .
C47 C 0.1834(10) 0.1132(6) 0.4046(6) 0.055(3) Uani 1 1 d . . . . .
C48 C 0.5958(10) 0.0537(6) 0.2280(5) 0.054(3) Uani 1 1 d . . . . .
C49 C 0.6221(11) -0.0336(7) 0.2438(6) 0.057(3) Uani 1 1 d . . . . .
C50 C 0.5477(11) -0.1078(7) 0.2080(7) 0.067(3) Uani 1 1 d . . . . .
C51 C 0.4486(13) -0.0941(9) 0.1552(7) 0.080(3) Uani 1 1 d . . . . .
C52 C 0.4177(15) -0.0074(11) 0.1379(7) 0.102(5) Uani 1 1 d . . . . .
C53 C 0.4925(14) 0.0624(9) 0.1746(7) 0.086(4) Uani 1 1 d . . . . .
C54 C 1.0967(11) 0.3125(7) 0.1021(6) 0.063(3) Uani 1 1 d . . . . .
C55 C 1.0310(13) 0.2985(9) 0.0351(6) 0.075(3) Uani 1 1 d . . . . .
C56 C 1.0942(14) 0.2791(9) -0.0232(6) 0.081(4) Uani 1 1 d . . . . .
C57 C 1.2357(13) 0.2742(8) -0.0181(6) 0.070(3) Uani 1 1 d . . . . .
C58 C 1.3061(12) 0.2898(7) 0.0469(7) 0.066(3) Uani 1 1 d . . . . .
C59 C 1.2406(12) 0.3088(7) 0.1062(6) 0.062(3) 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'
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
C1 S1 C4 92.1(5) . . ?
C5 S2 C8 91.7(4) . . ?
C13 N1 C10 105.1(7) . . ?
C15 N2 C18 110.2(8) . . ?
C20 N3 C23 111.1(8) . . ?
C20 N3 H3 124.4 . . ?
C23 N3 H3 124.4 . . ?
C28 N4 C25 104.0(8) . . ?
C28 N4 H4 128.0 . . ?
C25 N4 H4 128.0 . . ?
C2 C1 C29 123.1(9) . . ?
C2 C1 S1 111.2(7) . . ?
C29 C1 S1 125.7(7) . . ?
C1 C2 C3 112.6(9) . . ?
C1 C2 H2 123.7 . . ?
C3 C2 H2 123.7 . . ?
C4 C3 C2 114.1(9) . . ?
C4 C3 H3A 122.9 . . ?
C2 C3 H3A 122.9 . . ?
C3 C4 C5 123.3(9) . . ?
C3 C4 S1 109.9(7) . . ?
C5 C4 S1 126.6(7) . . ?
C6 C5 C4 125.1(8) . . ?
C6 C5 S2 111.3(7) . . ?
C4 C5 S2 123.6(7) . . ?
C5 C6 C7 113.6(9) . . ?
C5 C6 H6 123.2 . . ?
C7 C6 H6 123.2 . . ?
C8 C7 C6 114.3(9) . . ?
C8 C7 H7 122.8 . . ?
C6 C7 H7 122.8 . . ?
C7 C8 C9 127.0(9) . . ?
C7 C8 S2 109.1(7) . . ?
C9 C8 S2 123.9(7) . . ?
C10 C9 C8 124.6(9) . . ?
C10 C9 C36 116.5(8) . . ?
C8 C9 C36 118.6(8) . . ?
N1 C10 C9 121.4(8) . . ?
N1 C10 C11 111.1(8) . . ?
C9 C10 C11 127.5(9) . . ?
C12 C11 C10 107.7(8) . . ?
C12 C11 H11 126.1 . . ?
C10 C11 H11 126.1 . . ?
C11 C12 C13 104.6(8) . . ?
C11 C12 H12 127.7 . . ?
C13 C12 H12 127.7 . . ?
N1 C13 C14 124.6(8) . . ?
N1 C13 C12 111.3(8) . . ?
C14 C13 C12 124.0(9) . . ?
C15 C14 C13 121.5(8) . . ?
C15 C14 C42 117.6(8) . . ?
C13 C14 C42 120.9(8) . . ?
N2 C15 C16 109.8(9) . . ?
N2 C15 C14 122.2(9) . . ?
C16 C15 C14 127.9(9) . . ?
C17 C16 C15 108.1(9) . . ?
C17 C16 H16 126.0 . . ?
C15 C16 H16 126.0 . . ?
C19 C17 C16 126.3(9) . . ?
C19 C17 C18 126.4(8) . . ?
C16 C17 C18 107.3(9) . . ?
O1 C18 N2 124.9(9) . . ?
O1 C18 C17 130.4(9) . . ?
N2 C18 C17 104.6(8) . . ?
C20 C19 C17 130.6(9) . . ?
C20 C19 C48 114.2(8) . . ?
C17 C19 C48 115.2(8) . . ?
C19 C20 N3 129.3(9) . . ?
C19 C20 C21 126.5(10) . . ?
N3 C20 C21 104.1(9) . . ?
C22 C21 C20 110.6(10) . . ?
C22 C21 H21 124.7 . . ?
C20 C21 H21 124.7 . . ?
C21 C22 C23 108.3(9) . . ?
C21 C22 H22 125.8 . . ?
C23 C22 H22 125.8 . . ?
C24 C23 N3 130.0(9) . . ?
C24 C23 C22 123.9(9) . . ?
N3 C23 C22 105.5(9) . . ?
C23 C24 C25 131.9(9) . . ?
C23 C24 C54 114.0(9) . . ?
C25 C24 C54 113.8(9) . . ?
N4 C25 C24 126.9(9) . . ?
N4 C25 C26 111.8(9) . . ?
C24 C25 C26 121.2(9) . . ?
C27 C26 C25 107.0(9) . . ?
C27 C26 H26 126.5 . . ?
C25 C26 H26 126.5 . . ?
C26 C27 C28 105.6(10) . . ?
C26 C27 H27 127.2 . . ?
C28 C27 H27 127.2 . . ?
N4 C28 C29 128.3(9) . . ?
N4 C28 C27 111.6(9) . . ?
C29 C28 C27 119.5(9) . . ?
C28 C29 C1 129.6(8) . . ?
C28 C29 C30 115.5(8) . . ?
C1 C29 C30 114.9(8) . . ?
C35 C30 C31 114.0(9) . . ?
C35 C30 C29 125.4(8) . . ?
C31 C30 C29 120.6(9) . . ?
F21 C31 C32 117.3(9) . . ?
F21 C31 C30 118.4(9) . . ?
C32 C31 C30 124.2(10) . . ?
F22 C32 C33 120.1(11) . . ?
F22 C32 C31 121.1(11) . . ?
C33 C32 C31 118.8(10) . . ?
F23 C33 C32 120.4(12) . . ?
F23 C33 C34 118.9(12) . . ?
C32 C33 C34 120.7(10) . . ?
F24 C34 C33 120.3(10) . . ?
F24 C34 C35 121.3(11) . . ?
C33 C34 C35 118.3(10) . . ?
F25 C35 C30 119.9(8) . . ?
F25 C35 C34 116.1(10) . . ?
C30 C35 C34 124.0(10) . . ?
C41 C36 C37 114.8(9) . . ?
C41 C36 C9 122.3(8) . . ?
C37 C36 C9 122.7(9) . . ?
F1 C37 C38 121.3(9) . . ?
F1 C37 C36 118.0(10) . . ?
C38 C37 C36 120.7(10) . . ?
C39 C38 F2 119.8(10) . . ?
C39 C38 C37 123.0(10) . . ?
F2 C38 C37 117.1(10) . . ?
C38 C39 F3 122.1(11) . . ?
C38 C39 C40 117.3(10) . . ?
F3 C39 C40 120.6(10) . . ?
C41 C40 F4 122.0(10) . . ?
C41 C40 C39 120.3(10) . . ?
F4 C40 C39 117.7(10) . . ?
C40 C41 F5 117.6(9) . . ?
C40 C41 C36 123.8(9) . . ?
F5 C41 C36 118.6(9) . . ?
C47 C42 C43 116.6(8) . . ?
C47 C42 C14 122.6(8) . . ?
C43 C42 C14 120.7(9) . . ?
F6 C43 C42 120.3(9) . . ?
F6 C43 C44 117.4(9) . . ?
C42 C43 C44 122.3(10) . . ?
F7 C44 C45 120.6(9) . . ?
F7 C44 C43 121.0(10) . . ?
C45 C44 C43 118.4(9) . . ?
F8 C45 C46 121.3(10) . . ?
F8 C45 C44 119.0(9) . . ?
C46 C45 C44 119.7(8) . . ?
C45 C46 F9 118.5(9) . . ?
C45 C46 C47 120.6(10) . . ?
F9 C46 C47 120.9(9) . . ?
C42 C47 F10 119.9(8) . . ?
C42 C47 C46 122.5(9) . . ?
F10 C47 C46 117.6(9) . . ?
C53 C48 C49 116.4(10) . . ?
C53 C48 C19 119.2(9) . . ?
C49 C48 C19 124.4(10) . . ?
F11 C49 C48 119.7(9) . . ?
F11 C49 C50 118.7(9) . . ?
C48 C49 C50 121.6(10) . . ?
F12 C50 C51 120.7(10) . . ?
F12 C50 C49 120.5(11) . . ?
C51 C50 C49 118.8(11) . . ?
C50 C51 F13 119.3(12) . . ?
C50 C51 C52 121.6(12) . . ?
F13 C51 C52 119.0(12) . . ?
C53 C52 F14 122.0(13) . . ?
C53 C52 C51 117.2(11) . . ?
F14 C52 C51 120.8(13) . . ?
C52 C53 C48 124.4(11) . . ?
C52 C53 F15 118.2(11) . . ?
C48 C53 F15 117.5(11) . . ?
C55 C54 C59 114.7(10) . . ?
C55 C54 C24 122.7(10) . . ?
C59 C54 C24 122.6(10) . . ?
C56 C55 C54 124.0(12) . . ?
C56 C55 F16 117.5(11) . . ?
C54 C55 F16 118.5(9) . . ?
C55 C56 F17 122.2(12) . . ?
C55 C56 C57 120.5(11) . . ?
F17 C56 C57 117.3(11) . . ?
C58 C57 F18 120.7(11) . . ?
C58 C57 C56 117.9(10) . . ?
F18 C57 C56 121.4(12) . . ?
C57 C58 C59 121.2(11) . . ?
C57 C58 F19 119.2(11) . . ?
C59 C58 F19 119.6(11) . . ?
F20 C59 C58 120.4(11) . . ?
F20 C59 C54 118.0(9) . . ?
C58 C59 C54 121.6(10) . . ?
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
S1 C1 1.738(10) . ?
S1 C4 1.748(10) . ?
S2 C5 1.723(9) . ?
S2 C8 1.756(10) . ?
F1 C37 1.346(11) . ?
F2 C38 1.362(12) . ?
F3 C39 1.327(12) . ?
F4 C40 1.349(12) . ?
F5 C41 1.358(10) . ?
F6 C43 1.343(11) . ?
F7 C44 1.335(11) . ?
F8 C45 1.340(10) . ?
F9 C46 1.356(11) . ?
F10 C47 1.349(10) . ?
F11 C49 1.331(11) . ?
F12 C50 1.330(12) . ?
F13 C51 1.360(13) . ?
F14 C52 1.339(14) . ?
F15 C53 1.387(13) . ?
F16 C55 1.369(13) . ?
F17 C56 1.356(13) . ?
F18 C57 1.362(11) . ?
F19 C58 1.363(12) . ?
F20 C59 1.334(11) . ?
F21 C31 1.359(11) . ?
F22 C32 1.350(12) . ?
F23 C33 1.342(11) . ?
F24 C34 1.349(12) . ?
F25 C35 1.339(11) . ?
O1 C18 1.208(11) . ?
N1 C13 1.361(11) . ?
N1 C10 1.379(12) . ?
N2 C15 1.387(11) . ?
N2 C18 1.422(12) . ?
N3 C20 1.386(13) . ?
N3 C23 1.403(12) . ?
N3 H3 0.8700 . ?
N4 C28 1.358(11) . ?
N4 C25 1.364(11) . ?
N4 H4 0.8700 . ?
C1 C2 1.391(13) . ?
C1 C29 1.427(13) . ?
C2 C3 1.406(13) . ?
C2 H2 0.9400 . ?
C3 C4 1.392(12) . ?
C3 H3A 0.9400 . ?
C4 C5 1.421(13) . ?
C5 C6 1.354(12) . ?
C6 C7 1.388(13) . ?
C6 H6 0.9400 . ?
C7 C8 1.374(12) . ?
C7 H7 0.9400 . ?
C8 C9 1.425(12) . ?
C9 C10 1.397(12) . ?
C9 C36 1.486(12) . ?
C10 C11 1.441(13) . ?
C11 C12 1.359(12) . ?
C11 H11 0.9400 . ?
C12 C13 1.485(13) . ?
C12 H12 0.9400 . ?
C13 C14 1.423(13) . ?
C14 C15 1.423(13) . ?
C14 C42 1.503(12) . ?
C15 C16 1.421(13) . ?
C16 C17 1.411(13) . ?
C16 H16 0.9400 . ?
C17 C19 1.406(13) . ?
C17 C18 1.519(13) . ?
C19 C20 1.381(13) . ?
C19 C48 1.541(14) . ?
C20 C21 1.459(14) . ?
C21 C22 1.331(15) . ?
C21 H21 0.9400 . ?
C22 C23 1.447(14) . ?
C22 H22 0.9400 . ?
C23 C24 1.395(14) . ?
C24 C25 1.434(13) . ?
C24 C54 1.510(14) . ?
C25 C26 1.441(14) . ?
C26 C27 1.328(14) . ?
C26 H26 0.9400 . ?
C27 C28 1.466(14) . ?
C27 H27 0.9400 . ?
C28 C29 1.424(13) . ?
C29 C30 1.498(13) . ?
C30 C35 1.383(13) . ?
C30 C31 1.389(12) . ?
C31 C32 1.370(14) . ?
C32 C33 1.367(16) . ?
C33 C34 1.371(16) . ?
C34 C35 1.385(14) . ?
C36 C41 1.378(13) . ?
C36 C37 1.415(12) . ?
C37 C38 1.389(15) . ?
C38 C39 1.317(15) . ?
C39 C40 1.418(15) . ?
C40 C41 1.347(14) . ?
C42 C47 1.346(13) . ?
C42 C43 1.377(13) . ?
C43 C44 1.399(13) . ?
C44 C45 1.366(14) . ?
C45 C46 1.352(13) . ?
C46 C47 1.374(13) . ?
C48 C53 1.369(15) . ?
C48 C49 1.376(13) . ?
C49 C50 1.376(14) . ?
C50 C51 1.350(16) . ?
C51 C52 1.385(18) . ?
C52 C53 1.338(17) . ?
C54 C55 1.353(15) . ?
C54 C59 1.404(14) . ?
C55 C56 1.331(15) . ?
C56 C57 1.381(16) . ?
C57 C58 1.340(15) . ?
C58 C59 1.360(14) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C12 H12 F8 0.94 2.60 3.507(10) 162.3 2_556
C11 H11 F21 0.94 2.52 3.369(12) 150.7 2_666
C6 H6 F10 0.94 2.54 3.213(11) 128.5 2_666
C2 H2 F25 0.94 2.51 3.078(11) 119.0 .
C2 H2 F8 0.94 2.62 3.293(11) 129.3 1_665
N4 H4 S1 0.87 2.75 3.291(9) 121.4 .
N3 H3 O1 0.87 2.07 2.765(11) 136.3 .
C12 H12 F8 0.94 2.60 3.507(10) 162.3 2_556
C11 H11 F21 0.94 2.52 3.369(12) 150.7 2_666
C7 H7 F20 0.94 2.64 3.558(12) 166.2 2_766
C6 H6 F10 0.94 2.54 3.213(11) 128.5 2_666
C2 H2 F25 0.94 2.51 3.078(11) 119.0 .
C2 H2 F8 0.94 2.62 3.293(11) 129.3 1_665
N4 H4 S1 0.87 2.75 3.291(9) 121.4 .
N3 H3 O1 0.87 2.07 2.765(11) 136.3 .
C12 H12 F8 0.94 2.60 3.507(10) 162.3 2_556
C11 H11 F21 0.94 2.52 3.369(12) 150.7 2_666
C6 H6 F10 0.94 2.54 3.213(11) 128.5 2_666
C2 H2 F25 0.94 2.51 3.078(11) 119.0 .
C2 H2 F8 0.94 2.62 3.293(11) 129.3 1_665
N4 H4 S1 0.87 2.75 3.291(9) 121.4 .
N3 H3 O1 0.87 2.07 2.765(11) 136.3 .
C12 H12 F8 0.94 2.60 3.507(10) 162.3 2_556
C11 H11 F21 0.94 2.52 3.369(12) 150.7 2_666
C6 H6 F10 0.94 2.54 3.213(11) 128.5 2_666
C2 H2 F25 0.94 2.51 3.078(11) 119.0 .
C2 H2 F8 0.94 2.62 3.293(11) 129.3 1_665
N3 H3 O1 0.87 2.07 2.765(11) 136.3 .
N3 H3 O1 0.87 2.07 2.765(11) 136.3 .
C2 H2 F8 0.94 2.62 3.293(11) 129.3 1_665
C2 H2 F25 0.94 2.51 3.078(11) 119.0 .
C6 H6 F10 0.94 2.54 3.213(11) 128.5 2_666
C11 H11 F21 0.94 2.52 3.369(12) 150.7 2_666
C12 H12 F8 0.94 2.60 3.507(10) 162.3 2_556
N3 H3 O1 0.87 2.07 2.765(11) 136.3 .
N4 H4 S1 0.87 2.75 3.291(9) 121.4 .
C2 H2 F8 0.94 2.62 3.293(11) 129.3 1_665
C2 H2 F25 0.94 2.51 3.078(11) 119.0 .
C6 H6 F10 0.94 2.54 3.213(11) 128.5 2_666
C7 H7 F20 0.94 2.64 3.558(12) 166.2 2_766
C11 H11 F21 0.94 2.52 3.369(12) 150.7 2_666
C12 H12 F8 0.94 2.60 3.507(10) 162.3 2_556
N3 H3 O1 0.87 2.07 2.765(11) 136.3 .
N4 H4 S1 0.87 2.75 3.291(9) 121.4 .
C2 H2 F8 0.94 2.62 3.293(11) 129.3 1_665
C2 H2 F25 0.94 2.51 3.078(11) 119.0 .
C6 H6 F10 0.94 2.54 3.213(11) 128.5 2_666
C11 H11 F21 0.94 2.52 3.369(12) 150.7 2_666
C12 H12 F8 0.94 2.60 3.507(10) 162.3 2_556
N3 H3 O1 0.87 2.07 2.765(11) 136.3 .
N4 H4 S1 0.87 2.75 3.291(9) 121.4 .
C2 H2 F8 0.94 2.62 3.293(11) 129.3 1_665
C2 H2 F25 0.94 2.51 3.078(11) 119.0 .
C6 H6 F10 0.94 2.54 3.213(11) 128.5 2_666
C7 H7 F20 0.94 2.64 3.558(12) 166.2 2_766
C11 H11 F21 0.94 2.52 3.369(12) 150.7 2_666
C12 H12 F8 0.94 2.60 3.507(10) 162.3 2_556
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
C4 S1 C1 C2 2.3(7) . . . . ?
C4 S1 C1 C29 -176.4(8) . . . . ?
C29 C1 C2 C3 177.7(8) . . . . ?
S1 C1 C2 C3 -1.1(10) . . . . ?
C1 C2 C3 C4 -1.3(11) . . . . ?
C2 C3 C4 C5 -173.4(8) . . . . ?
C2 C3 C4 S1 3.0(10) . . . . ?
C1 S1 C4 C3 -3.0(7) . . . . ?
C1 S1 C4 C5 173.3(8) . . . . ?
C3 C4 C5 C6 -10.3(14) . . . . ?
S1 C4 C5 C6 173.9(7) . . . . ?
C3 C4 C5 S2 169.0(7) . . . . ?
S1 C4 C5 S2 -6.8(11) . . . . ?
C8 S2 C5 C6 0.9(7) . . . . ?
C8 S2 C5 C4 -178.5(7) . . . . ?
C4 C5 C6 C7 178.3(8) . . . . ?
S2 C5 C6 C7 -1.1(10) . . . . ?
C5 C6 C7 C8 0.8(12) . . . . ?
C6 C7 C8 C9 -178.8(8) . . . . ?
C6 C7 C8 S2 -0.1(10) . . . . ?
C5 S2 C8 C7 -0.5(6) . . . . ?
C5 S2 C8 C9 178.3(7) . . . . ?
C7 C8 C9 C10 -173.5(8) . . . . ?
S2 C8 C9 C10 7.9(12) . . . . ?
C7 C8 C9 C36 0.0(12) . . . . ?
S2 C8 C9 C36 -178.6(6) . . . . ?
C13 N1 C10 C9 178.4(8) . . . . ?
C13 N1 C10 C11 -3.7(10) . . . . ?
C8 C9 C10 N1 -1.2(13) . . . . ?
C36 C9 C10 N1 -174.8(8) . . . . ?
C8 C9 C10 C11 -178.8(8) . . . . ?
C36 C9 C10 C11 7.6(13) . . . . ?
N1 C10 C11 C12 2.1(10) . . . . ?
C9 C10 C11 C12 179.9(9) . . . . ?
C10 C11 C12 C13 0.3(9) . . . . ?
C10 N1 C13 C14 -176.2(8) . . . . ?
C10 N1 C13 C12 3.8(9) . . . . ?
C11 C12 C13 N1 -2.6(10) . . . . ?
C11 C12 C13 C14 177.4(8) . . . . ?
N1 C13 C14 C15 9.1(14) . . . . ?
C12 C13 C14 C15 -170.9(8) . . . . ?
N1 C13 C14 C42 -172.8(8) . . . . ?
C12 C13 C14 C42 7.2(13) . . . . ?
C18 N2 C15 C16 -1.4(11) . . . . ?
C18 N2 C15 C14 177.2(8) . . . . ?
C13 C14 C15 N2 -0.1(14) . . . . ?
C42 C14 C15 N2 -178.2(8) . . . . ?
C13 C14 C15 C16 178.2(9) . . . . ?
C42 C14 C15 C16 0.1(15) . . . . ?
N2 C15 C16 C17 1.0(11) . . . . ?
C14 C15 C16 C17 -177.4(9) . . . . ?
C15 C16 C17 C19 178.0(9) . . . . ?
C15 C16 C17 C18 -0.3(10) . . . . ?
C15 N2 C18 O1 -176.2(9) . . . . ?
C15 N2 C18 C17 1.1(10) . . . . ?
C19 C17 C18 O1 -1.6(16) . . . . ?
C16 C17 C18 O1 176.7(10) . . . . ?
C19 C17 C18 N2 -178.8(9) . . . . ?
C16 C17 C18 N2 -0.5(10) . . . . ?
C16 C17 C19 C20 177.2(10) . . . . ?
C18 C17 C19 C20 -4.8(16) . . . . ?
C16 C17 C19 C48 -1.9(14) . . . . ?
C18 C17 C19 C48 176.1(8) . . . . ?
C17 C19 C20 N3 -15.5(18) . . . . ?
C48 C19 C20 N3 163.6(10) . . . . ?
C17 C19 C20 C21 168.0(10) . . . . ?
C48 C19 C20 C21 -12.9(15) . . . . ?
C23 N3 C20 C19 -172.5(10) . . . . ?
C23 N3 C20 C21 4.6(11) . . . . ?
C19 C20 C21 C22 175.2(11) . . . . ?
N3 C20 C21 C22 -2.0(13) . . . . ?
C20 C21 C22 C23 -1.2(14) . . . . ?
C20 N3 C23 C24 165.9(11) . . . . ?
C20 N3 C23 C22 -5.4(11) . . . . ?
C21 C22 C23 C24 -168.0(11) . . . . ?
C21 C22 C23 N3 3.9(13) . . . . ?
N3 C23 C24 C25 1(2) . . . . ?
C22 C23 C24 C25 170.4(11) . . . . ?
N3 C23 C24 C54 -172.1(10) . . . . ?
C22 C23 C24 C54 -2.3(15) . . . . ?
C28 N4 C25 C24 177.0(10) . . . . ?
C28 N4 C25 C26 -0.8(11) . . . . ?
C23 C24 C25 N4 16.4(18) . . . . ?
C54 C24 C25 N4 -171.0(9) . . . . ?
C23 C24 C25 C26 -166.1(11) . . . . ?
C54 C24 C25 C26 6.6(14) . . . . ?
N4 C25 C26 C27 0.7(12) . . . . ?
C24 C25 C26 C27 -177.2(9) . . . . ?
C25 C26 C27 C28 -0.3(12) . . . . ?
C25 N4 C28 C29 -170.8(9) . . . . ?
C25 N4 C28 C27 0.6(10) . . . . ?
C26 C27 C28 N4 -0.2(12) . . . . ?
C26 C27 C28 C29 172.1(9) . . . . ?
N4 C28 C29 C1 -0.3(16) . . . . ?
C27 C28 C29 C1 -171.1(9) . . . . ?
N4 C28 C29 C30 179.2(9) . . . . ?
C27 C28 C29 C30 8.4(12) . . . . ?
C2 C1 C29 C28 161.6(9) . . . . ?
S1 C1 C29 C28 -19.9(14) . . . . ?
C2 C1 C29 C30 -18.0(12) . . . . ?
S1 C1 C29 C30 160.6(7) . . . . ?
C28 C29 C30 C35 -104.8(11) . . . . ?
C1 C29 C30 C35 74.8(11) . . . . ?
C28 C29 C30 C31 74.6(11) . . . . ?
C1 C29 C30 C31 -105.7(10) . . . . ?
C35 C30 C31 F21 179.4(8) . . . . ?
C29 C30 C31 F21 -0.1(13) . . . . ?
C35 C30 C31 C32 2.0(14) . . . . ?
C29 C30 C31 C32 -177.4(9) . . . . ?
F21 C31 C32 F22 1.3(14) . . . . ?
C30 C31 C32 F22 178.7(9) . . . . ?
F21 C31 C32 C33 -177.8(9) . . . . ?
C30 C31 C32 C33 -0.4(16) . . . . ?
F22 C32 C33 F23 0.6(16) . . . . ?
C31 C32 C33 F23 179.8(9) . . . . ?
F22 C32 C33 C34 179.6(9) . . . . ?
C31 C32 C33 C34 -1.2(16) . . . . ?
F23 C33 C34 F24 1.1(15) . . . . ?
C32 C33 C34 F24 -177.9(9) . . . . ?
F23 C33 C34 C35 -180.0(9) . . . . ?
C32 C33 C34 C35 1.0(16) . . . . ?
C31 C30 C35 F25 177.6(8) . . . . ?
C29 C30 C35 F25 -2.9(14) . . . . ?
C31 C30 C35 C34 -2.2(14) . . . . ?
C29 C30 C35 C34 177.2(9) . . . . ?
F24 C34 C35 F25 -0.1(14) . . . . ?
C33 C34 C35 F25 -179.1(9) . . . . ?
F24 C34 C35 C30 179.8(9) . . . . ?
C33 C34 C35 C30 0.8(15) . . . . ?
C10 C9 C36 C41 67.4(12) . . . . ?
C8 C9 C36 C41 -106.6(10) . . . . ?
C10 C9 C36 C37 -108.1(10) . . . . ?
C8 C9 C36 C37 77.9(11) . . . . ?
C41 C36 C37 F1 177.7(9) . . . . ?
C9 C36 C37 F1 -6.5(15) . . . . ?
C41 C36 C37 C38 -2.1(15) . . . . ?
C9 C36 C37 C38 173.7(9) . . . . ?
F1 C37 C38 C39 -177.3(12) . . . . ?
C36 C37 C38 C39 2.4(19) . . . . ?
F1 C37 C38 F2 -0.5(16) . . . . ?
C36 C37 C38 F2 179.3(10) . . . . ?
F2 C38 C39 F3 4(2) . . . . ?
C37 C38 C39 F3 -179.1(11) . . . . ?
F2 C38 C39 C40 -177.8(11) . . . . ?
C37 C38 C39 C40 -1(2) . . . . ?
C38 C39 C40 C41 -0.5(19) . . . . ?
F3 C39 C40 C41 177.6(11) . . . . ?
C38 C39 C40 F4 178.2(11) . . . . ?
F3 C39 C40 F4 -3.6(18) . . . . ?
F4 C40 C41 F5 2.1(16) . . . . ?
C39 C40 C41 F5 -179.1(10) . . . . ?
F4 C40 C41 C36 -178.0(10) . . . . ?
C39 C40 C41 C36 0.8(18) . . . . ?
C37 C36 C41 C40 0.5(15) . . . . ?
C9 C36 C41 C40 -175.3(10) . . . . ?
C37 C36 C41 F5 -179.6(9) . . . . ?
C9 C36 C41 F5 4.6(14) . . . . ?
C15 C14 C42 C47 -75.2(12) . . . . ?
C13 C14 C42 C47 106.6(12) . . . . ?
C15 C14 C42 C43 108.8(11) . . . . ?
C13 C14 C42 C43 -69.4(12) . . . . ?
C47 C42 C43 F6 -179.6(8) . . . . ?
C14 C42 C43 F6 -3.3(13) . . . . ?
C47 C42 C43 C44 0.7(14) . . . . ?
C14 C42 C43 C44 177.0(9) . . . . ?
F6 C43 C44 F7 0.3(13) . . . . ?
C42 C43 C44 F7 180.0(8) . . . . ?
F6 C43 C44 C45 179.7(8) . . . . ?
C42 C43 C44 C45 -0.6(14) . . . . ?
F7 C44 C45 F8 1.3(14) . . . . ?
C43 C44 C45 F8 -178.1(8) . . . . ?
F7 C44 C45 C46 179.2(9) . . . . ?
C43 C44 C45 C46 -0.2(14) . . . . ?
F8 C45 C46 F9 -1.9(14) . . . . ?
C44 C45 C46 F9 -179.7(9) . . . . ?
F8 C45 C46 C47 178.7(9) . . . . ?
C44 C45 C46 C47 0.8(15) . . . . ?
C43 C42 C47 F10 -179.7(8) . . . . ?
C14 C42 C47 F10 4.1(14) . . . . ?
C43 C42 C47 C46 -0.1(15) . . . . ?
C14 C42 C47 C46 -176.3(9) . . . . ?
C45 C46 C47 C42 -0.6(16) . . . . ?
F9 C46 C47 C42 179.9(9) . . . . ?
C45 C46 C47 F10 178.9(8) . . . . ?
F9 C46 C47 F10 -0.5(14) . . . . ?
C20 C19 C48 C53 -85.7(12) . . . . ?
C17 C19 C48 C53 93.5(12) . . . . ?
C20 C19 C48 C49 93.3(12) . . . . ?
C17 C19 C48 C49 -87.4(12) . . . . ?
C53 C48 C49 F11 -178.4(10) . . . . ?
C19 C48 C49 F11 2.6(15) . . . . ?
C53 C48 C49 C50 -0.3(16) . . . . ?
C19 C48 C49 C50 -179.3(9) . . . . ?
F11 C49 C50 F12 -3.5(16) . . . . ?
C48 C49 C50 F12 178.4(9) . . . . ?
F11 C49 C50 C51 179.4(10) . . . . ?
C48 C49 C50 C51 1.3(17) . . . . ?
F12 C50 C51 F13 3.7(18) . . . . ?
C49 C50 C51 F13 -179.2(11) . . . . ?
F12 C50 C51 C52 -179.1(12) . . . . ?
C49 C50 C51 C52 -2(2) . . . . ?
C50 C51 C52 C53 2(2) . . . . ?
F13 C51 C52 C53 178.9(13) . . . . ?
C50 C51 C52 F14 -176.5(13) . . . . ?
F13 C51 C52 F14 1(2) . . . . ?
F14 C52 C53 C48 177.5(14) . . . . ?
C51 C52 C53 C48 -1(2) . . . . ?
F14 C52 C53 F15 -2(2) . . . . ?
C51 C52 C53 F15 179.8(13) . . . . ?
C49 C48 C53 C52 0(2) . . . . ?
C19 C48 C53 C52 179.0(13) . . . . ?
C49 C48 C53 F15 179.6(10) . . . . ?
C19 C48 C53 F15 -1.4(17) . . . . ?
C23 C24 C54 C55 74.2(14) . . . . ?
C25 C24 C54 C55 -99.9(13) . . . . ?
C23 C24 C54 C59 -107.4(12) . . . . ?
C25 C24 C54 C59 78.6(13) . . . . ?
C59 C54 C55 C56 2.5(19) . . . . ?
C24 C54 C55 C56 -178.9(12) . . . . ?
C59 C54 C55 F16 -179.8(10) . . . . ?
C24 C54 C55 F16 -1.2(18) . . . . ?
C54 C55 C56 F17 177.4(12) . . . . ?
F16 C55 C56 F17 -0.3(19) . . . . ?
C54 C55 C56 C57 -2(2) . . . . ?
F16 C55 C56 C57 -179.3(11) . . . . ?
C55 C56 C57 C58 -0.2(19) . . . . ?
F17 C56 C57 C58 -179.2(11) . . . . ?
C55 C56 C57 F18 179.5(11) . . . . ?
F17 C56 C57 F18 0.5(18) . . . . ?
F18 C57 C58 C59 -178.9(10) . . . . ?
C56 C57 C58 C59 0.8(18) . . . . ?
F18 C57 C58 F19 1.8(17) . . . . ?
C56 C57 C58 F19 -178.5(11) . . . . ?
C57 C58 C59 F20 178.7(10) . . . . ?
F19 C58 C59 F20 -1.9(16) . . . . ?
C57 C58 C59 C54 0.3(17) . . . . ?
F19 C58 C59 C54 179.6(10) . . . . ?
C55 C54 C59 F20 179.7(10) . . . . ?
C24 C54 C59 F20 1.1(16) . . . . ?
C55 C54 C59 C58 -1.9(16) . . . . ?
C24 C54 C59 C58 179.6(10) . . . . ?
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 -0.045 0.000 0.000 156 21 ' '
2 0.126 0.498 0.976 11 2 ' '
3 0.229 0.167 0.219 7 1 ' '
4 0.771 0.833 0.781 7 1 ' '
5 0.873 0.501 0.024 11 2 ' '
