#------------------------------------------------------------------------------
#$Date: 2025-01-28 05:05:09 +0200 (Tue, 28 Jan 2025) $
#$Revision: 297498 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/31/27/2312748.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2312748
loop_
_publ_author_name
'Rahimisheikh, Sepideh'
'Hajizadeh, Amirhossein'
'Quintelier, Matthias'
'Stulens, Sander'
'Hardy, An'
'Hadermann, Joke'
_publ_section_title
;
 Crystal structure of submicron-sized sulfur particles using 3D ED
 obtained in atmospheric conditions.
;
_journal_coeditor_code           UW3001
_journal_issue                   2
_journal_name_full
'Acta crystallographica. Section C, Structural chemistry'
_journal_paper_doi               10.1107/S2053229625000130
_journal_volume                  81
_journal_year                    2025
_chemical_formula_iupac          S8
_chemical_formula_sum            S8
_chemical_formula_weight         256.5
_chemical_name_systematic
;
Cyclooctasulfur
;
_space_group_IT_number           70
_space_group_name_Hall           'F 2 2 -1d'
_space_group_name_H-M_alt        'F d d d :1'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 2 -1d'
_symmetry_space_group_name_H-M   'F d d d :1'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   10.4947
_cell_length_b                   12.7876
_cell_length_c                   24.9428
_cell_measurement_reflns_used    2446
_cell_measurement_temperature    293
_cell_measurement_theta_max      0.777
_cell_measurement_theta_min      0.036
_cell_volume                     3347.374
_diffrn_ambient_temperature      293
_diffrn_detector                 'ASI Direct Electron Detector'
_diffrn_measured_fraction_theta_full 25.21
_diffrn_measured_fraction_theta_max 25.21
_diffrn_measurement_device_type  'Thermo Fisher'
_diffrn_measurement_method       'continuous-rotation 3D electron diffraction'
_diffrn_radiation_probe          electron
_diffrn_radiation_source         LaB6
_diffrn_radiation_type           electron
_diffrn_radiation_wavelength     0.0256
_diffrn_reflns_av_R_equivalents  0.20
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2446
_diffrn_reflns_theta_full        25.21
_diffrn_reflns_theta_max         1.08
_diffrn_reflns_theta_min         0.05
_diffrn_source                   'transmission electron microscope'
_diffrn_source_voltage           200000
_diffrn_standards_decay_%        0.00(10)
_diffrn_standards_interval_time  1
_diffrn_standards_number         1487
_exptl_absorpt_coefficient_mu    0
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    2.0357
_exptl_crystal_description       Sphere
_exptl_crystal_F_000             660.608
_exptl_crystal_size_rad          500
_refine_diff_density_max         0.12
_refine_diff_density_min         -0.11
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    5.65
_refine_ls_goodness_of_fit_ref   5.22
_refine_ls_number_constraints    0
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2446
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1291
_refine_ls_R_factor_gt           0.1133
_refine_ls_shift/su_max          0.0972
_refine_ls_shift/su_mean         0.0091
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo)+(0.01P)^2^+0.0000P] where P=(Fo+2Fc)/3'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                2061
_reflns_number_total             2446
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            uw3001sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-F -2xvw;-2yuw;-2zuv'
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               2312748
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z
3 -x,y,-z
4 x,-y,-z
5 -x+1/4,-y+1/4,-z+1/4
6 x+1/4,y+1/4,-z+1/4
7 x+1/4,-y+1/4,z+1/4
8 -x+1/4,y+1/4,z+1/4
9 x,y+1/2,z+1/2
10 -x,-y+1/2,z+1/2
11 -x,y+1/2,-z+1/2
12 x,-y+1/2,-z+1/2
13 -x+1/4,-y+3/4,-z+3/4
14 x+1/4,y+3/4,-z+3/4
15 x+1/4,-y+3/4,z+3/4
16 -x+1/4,y+3/4,z+3/4
17 x+1/2,y,z+1/2
18 -x+1/2,-y,z+1/2
19 -x+1/2,y,-z+1/2
20 x+1/2,-y,-z+1/2
21 -x+3/4,-y+1/4,-z+3/4
22 x+3/4,y+1/4,-z+3/4
23 x+3/4,-y+1/4,z+3/4
24 -x+3/4,y+1/4,z+3/4
25 x+1/2,y+1/2,z
26 -x+1/2,-y+1/2,z
27 -x+1/2,y+1/2,-z
28 x+1/2,-y+1/2,-z
29 -x+3/4,-y+3/4,-z+1/4
30 x+3/4,y+3/4,-z+1/4
31 x+3/4,-y+3/4,z+1/4
32 -x+3/4,y+3/4,z+1/4
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.5887(3) 0.0329(3) -0.25495(12) 0.0426(15) Uani d . 1 32 . .
S S2 0.5899(4) 0.1542(3) -0.20123(13) 0.0434(15) Uani d . 1 32 . .
S S3 0.6673(4) 0.1031(3) -0.12964(12) 0.0395(14) Uani d . 1 32 . .
S S4 0.5207(4) 0.0767(3) -0.07631(12) 0.0408(15) Uani d . 1 32 . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
S1 0.033(3) 0.060(3) 0.035(2) 0.0049(18) 0.0027(17) -0.0057(17) S
S2 0.050(3) 0.035(2) 0.045(2) 0.0023(18) 0.0132(19) 0.0134(16) S
S3 0.043(3) 0.043(2) 0.032(2) -0.0107(18) -0.0062(17) 0.0004(15) S
S4 0.058(3) 0.034(2) 0.030(2) -0.0106(18) 0.0066(17) -0.0098(16) S
loop_
_atom_type_symbol
_atom_type_scat_source
S International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
S1 S1 S2 2_655 . . 108.5(2) ?
S1 S2 S3 . . . 109.1(2) ?
S2 S3 S4 . . . 108.4(2) ?
S3 S4 S4 . . 2_655 108.7(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
S1 S1 . 2_655 2.043(5) ?
S1 S2 . . 2.050(5) ?
S2 S3 . . 2.068(5) ?
S3 S4 . . 2.062(5) ?
S4 S4 . 2_655 2.008(5) ?
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_observed_status
-5 -5 -21 <
-5 -3 -19 o
-5 -1 -17 o
-5 3 -13 o
-5 5 -11 o
-5 7 -9 o
-5 9 -7 o
-3 -9 -19 o
-3 9 -1 o
-3 11 1 <
-3 13 3 o
-1 11 7 o
0 -12 -12 o
0 -10 -10 o
0 -8 -8 o
0 -6 -6 o
0 -4 -4 o
0 -2 -2 o
0 2 2 o
1 11 13 o
2 -12 -6 o
2 -10 -4 <
2 -8 -2 o
2 4 10 o
2 6 12 o
4 -12 0 o
4 -10 2 o
4 4 16 o
4 6 18 o
-7 5 -17 o
-7 7 -15 o
-4 8 -4 o
-4 10 -2 o
-4 12 0 o
-3 -5 -15 o
-3 -3 -13 o
-2 4 -2 o
-2 6 0 <
-2 8 2 o
-2 10 4 o
-2 12 6 <
-1 -7 -11 o
1 -11 -9 o
1 -9 -7 o
2 -2 4 o
3 -13 -5 o
3 -11 -3 o
3 -9 -1 o
4 -4 8 o
5 -11 3 <
6 -6 12 o
6 -4 14 o
-6 -2 -22 o
-6 6 -12 o
-6 8 -10 o
-5 11 -3 <
-4 -4 -18 o
-4 4 -8 o
-3 9 1 o
-3 11 3 o
-2 -6 -14 o
-2 2 -4 o
-1 7 5 o
-1 9 7 o
1 -5 -3 o
1 5 9 o
2 -10 -6 o
3 -7 1 o
3 5 15 o
4 -12 -2 o
4 -2 10 o
5 -7 7 o
5 3 19 o
5 5 21 o
7 -7 13 o
-7 9 -11 o
-5 7 -7 o
-3 -7 -19 <
-3 -1 -11 o
-3 5 -3 o
-2 8 4 o
-1 11 11 o
0 -10 -14 o
1 -9 -9 o
1 3 7 o
2 -12 -10 <
2 6 14 o
4 -12 -4 o
4 -8 2 o
4 6 20 o
5 -11 1 o
5 -5 9 o
6 -8 8 o
7 -5 15 o
-7 7 -13 o
-6 8 -8 o
-5 -3 -21 o
-5 5 -9 o
-5 11 -1 o
-4 -6 -22 o
-4 -2 -16 o
-4 12 4 <
-3 -5 -17 o
-3 9 3 o
-2 6 2 o
-2 12 10 <
-1 -9 -17 o
-1 3 1 o
-1 9 9 o
0 -8 -12 o
0 10 14 o
1 -11 -13 o
1 -7 -7 o
1 7 13 o
2 4 12 o
3 -11 -7 o
3 7 19 o
4 -10 -2 o
4 -6 4 o
4 4 18 o
5 1 17 o
6 -10 4 o
6 -6 10 o
7 -9 9 <
-7 9 -9 o
-6 10 -4 o
-4 2 -10 o
-4 10 2 o
-3 -7 -21 o
-3 3 -5 o
-3 7 1 o
-3 11 7 o
-2 -6 -16 o
-2 8 6 o
-2 12 12 <
-1 11 13 o
0 8 12 o
1 -11 -15 o
1 -9 -11 o
1 5 11 o
1 9 17 o
2 -10 -10 o
3 -9 -5 o
3 5 17 o
4 -8 0 o
5 -7 5 o
7 -7 11 o
-7 9 -7 <
-6 10 -2 <
-5 11 3 o
-4 4 -6 <
-4 12 8 <
-3 7 3 o
-2 -6 -18 o
-2 8 8 o
-1 -3 -9 o
-1 9 13 o
0 10 18 o
1 9 19 o
2 -10 -12 o
2 2 10 o
3 -11 -11 o
3 -9 -7 o
3 3 15 o
4 -10 -6 <
4 -8 -2 o
4 -6 2 o
4 4 20 <
5 -9 -1 <
5 -7 3 o
5 -5 7 o
6 -6 8 <
6 -4 12 <
-5 -1 -19 o
-5 5 -7 o
-5 7 -3 o
-5 9 1 <
-5 11 5 <
-4 -4 -22 o
-4 10 6 <
-3 11 11 <
0 -4 -8 o
0 4 8 o
1 -9 -15 o
1 -7 -11 o
1 -5 -7 o
1 5 13 o
1 7 17 o
2 -10 -14 <
2 -8 -10 o
2 6 18 o
3 -11 -13 <
8 -8 10 <
8 -6 14 o
-8 6 -14 <
-6 2 -16 o
-6 10 2 o
-5 7 -1 <
-5 9 3 o
-3 5 1 o
-2 -4 -16 o
-1 -5 -15 o
0 -6 -14 o
1 -7 -13 o
2 -8 -12 o
2 6 20 o
3 -9 -11 o
3 -3 3 o
3 5 21 o
4 -10 -10 o
4 -4 4 o
5 -11 -9 o
5 -5 5 o
6 -6 6 o
7 -7 7 o
8 -8 8 <
-8 8 -8 <
-7 3 -17 o
-7 7 -7 o
-6 6 -6 o
-6 10 4 o
-5 5 -5 o
-5 9 5 o
-5 11 9 o
-4 4 -4 o
-4 8 6 o
-4 10 10 o
-3 -5 -23 o
-3 3 -3 o
-3 7 7 o
-3 9 11 o
-2 -6 -22 o
-2 -2 -12 o
-2 6 8 o
-1 -7 -21 o
-1 -3 -11 o
0 -8 -20 o
1 -9 -19 o
1 -5 -9 o
2 -6 -8 o
2 4 16 o
3 -7 -7 o
3 3 17 o
4 -10 -12 <
4 2 18 o
5 -11 -11 <
6 -4 10 o
7 -9 1 o
7 -5 11 o
-7 9 -1 o
-5 7 1 <
-5 11 11 o
-4 6 2 o
-4 10 12 o
-3 9 13 o
-2 -4 -18 <
-2 8 14 o
-1 -7 -23 o
-1 -5 -17 <
0 8 20 o
1 3 11 o
1 7 21 o
2 -4 -4 o
2 2 12 o
2 6 22 <
3 -5 -3 o
4 -8 -8 <
5 -9 -7 o
5 -3 9 o
7 -7 5 o
8 -4 16 o
-8 8 -6 o
-7 7 -5 o
-7 9 1 o
-6 4 -10 o
-6 6 -4 o
-5 3 -9 o
-4 -2 -20 o
-4 8 8 o
-4 10 14 o
-3 7 9 o
-2 6 10 o
-1 3 5 o
1 -7 -17 o
1 -5 -11 o
1 -3 -5 o
1 5 17 o
2 -8 -16 o
2 -6 -10 o
3 1 13 o
4 -2 8 o
5 -9 -9 o
5 -7 -3 o
5 -5 3 o
6 -10 -8 o
6 -8 -2 o
7 -3 15 o
8 -8 4 o
8 -6 10 o
-6 10 8 <
-5 7 3 o
-5 9 9 o
-4 4 -2 o
-4 6 4 o
-4 8 10 o
-1 -5 -19 o
-1 -3 -13 o
-1 7 17 o
0 -2 -6 o
0 2 6 o
0 4 12 o
2 -8 -18 o
3 -9 -17 o
3 -7 -11 o
3 -5 -5 o
3 3 19 o
6 -10 -10 o
6 -8 -4 o
7 -9 -3 o
7 -7 3 o
7 -5 9 o
-8 4 -16 o
-7 5 -9 o
-7 7 -3 o
-6 0 -22 o
-6 6 -2 o
-6 8 4 o
-6 10 10 <
-5 9 11 <
-3 -3 -21 o
-3 3 -1 o
-2 -2 -14 o
-2 6 12 o
-2 8 18 o
1 -5 -13 o
1 3 13 o
1 5 19 o
2 -8 -20 o
2 -4 -6 <
3 -9 -19 o
3 -7 -13 o
4 -8 -12 o
4 2 20 o
5 -5 1 o
6 -4 8 o
7 -9 -5 o
8 -8 2 o
8 -6 8 o
-8 8 0 o
-7 3 -15 o
-7 9 7 o
-6 6 0 o
-5 7 7 o
-4 4 0 o
-4 8 14 o
-3 -3 -23 o
-3 -1 -15 o
-3 5 7 o
-2 2 0 o
-2 6 14 o
-1 -5 -23 <
-1 -3 -15 o
-1 7 21 o
1 -7 -23 <
1 -5 -15 o
1 5 21 o
3 3 21 o
4 -8 -16 <
4 -6 -8 o
5 1 21 o
6 -8 -8 o
7 -9 -9 <
7 -7 -1 o
8 -6 6 o
9 -5 13 o
-8 6 -6 o
-8 8 2 o
-7 7 1 o
-7 9 9 <
-5 5 1 o
-5 7 9 o
-4 8 16 <
-2 -4 -24 o
-2 4 8 o
-2 6 16 o
-1 7 23 <
0 -4 -16 o
1 -5 -17 o
1 3 15 o
1 5 23 o
2 4 22 o
3 -7 -17 o
3 -5 -9 o
3 -3 -1 o
4 -8 -18 <
6 -8 -10 <
6 -6 -2 o
6 -4 6 o
7 -9 -11 o
7 -7 -3 o
7 -3 13 o
-9 5 -13 o
-9 7 -5 <
-7 7 3 o
-7 9 11 o
-6 4 -6 o
-5 7 11 o
-4 4 2 o
-4 6 10 o
-4 8 18 <
-3 -3 -25 <
-1 -3 -17 o
-1 3 9 o
-1 5 17 <
1 -3 -9 o
2 -4 -10 o
3 -7 -19 o
3 1 15 o
3 3 23 o
5 -5 -3 o
6 -8 -12 o
6 -6 -4 o
8 -4 12 o
9 -7 3 o
9 -5 11 <
-9 7 -3 o
-8 6 -4 o
-8 8 6 <
-7 7 5 <
-6 6 4 o
-5 7 13 o
-4 6 12 <
-3 5 11 o
1 3 17 o
5 -3 5 o
6 -4 4 o
7 -5 3 o
8 -8 -8 <
8 -6 2 o
9 -7 1 o
-9 5 -11 o
-9 7 -1 o
-8 4 -12 o
-8 6 -2 o
-8 8 8 <
-7 3 -13 o
-7 5 -3 o
-7 7 7 o
-6 2 -14 o
-6 4 -4 o
-6 6 6 o
-6 8 16 o
-5 3 -5 o
-5 5 5 o
-5 7 15 o
-4 0 -16 o
-4 4 4 o
-4 6 14 o
-3 -1 -17 o
-3 3 3 o
-3 5 13 o
-2 -2 -18 o
-2 2 2 o
-2 4 12 o
-1 -3 -19 o
-1 -1 -9 o
-1 1 1 o
-1 3 11 <
0 -2 -10 o
1 -3 -11 o
3 3 25 o
4 2 24 o
5 -7 -17 o
5 1 23 <
6 0 22 o
7 -7 -9 o
8 -8 -10 o
8 -4 10 <
9 -7 -1 o
9 -5 9 o
-9 7 3 o
-8 4 -10 o
-8 6 2 <
-7 7 11 <
-6 6 10 <
-5 3 -3 o
-5 7 19 <
-4 6 18 o
-3 3 5 o
-1 3 13 <
0 -4 -24 o
2 -4 -16 o
3 -5 -17 o
3 1 17 o
4 -6 -20 <
5 -5 -9 <
6 -6 -12 o
7 -7 -13 <
7 -5 -1 o
8 -6 -4 <
8 -4 8 o
9 -7 -5 <
10 -6 4 o
-10 6 -2 o
-9 5 -5 o
-9 7 9 <
-8 6 6 o
-6 4 2 <
-5 3 -1 o
-5 5 13 o
-4 4 10 o
-3 5 21 o
-2 -2 -24 o
-2 4 18 <
0 -2 -14 o
1 -3 -17 o
1 1 11 o
2 -4 -20 o
3 -5 -23 o
3 1 19 o
4 -4 -12 o
5 -5 -15 o
6 -6 -18 <
8 -6 -8 o
9 -5 3 <
10 -6 0 o
-10 6 0 o
-9 5 -3 <
-8 4 -6 o
-8 6 10 o
-7 3 -9 o
-7 5 7 o
-6 2 -12 o
-6 4 4 o
-6 6 18 o
-5 3 1 o
-5 5 15 o
-4 4 12 o
-3 3 9 o
-3 5 23 o
-2 -2 -26 o
-2 2 6 o
-2 4 20 o
1 -3 -19 <
1 3 25 o
2 -4 -24 o
4 -4 -14 o
4 -2 2 o
5 -5 -17 <
5 -3 -1 o
7 -5 -9 o
7 -3 7 o
8 -6 -12 o
8 -4 4 o
8 -2 18 o
9 -3 15 o
10 -6 -4 <
-10 6 4 o
-8 4 -4 o
-8 6 12 <
-7 3 -7 o
-7 5 9 o
-6 4 6 o
-5 5 19 o
-4 4 14 o
-3 -1 -23 <
-3 3 11 o
-1 -1 -13 o
-1 3 19 <
0 -2 -18 o
2 -2 -8 o
2 2 24 o
3 -1 5 o
3 1 21 <
4 -4 -16 <
5 -5 -21 o
5 -3 -3 o
6 -4 -8 o
7 -5 -11 o
8 -4 2 o
9 -5 -3 <
-9 5 3 <
-8 4 -2 o
-7 5 13 o
-6 4 8 o
-5 5 21 <
-4 0 -20 o
-4 4 18 <
-3 -1 -25 o
-3 1 -5 o
-3 3 13 o
-1 -1 -15 o
0 2 18 o
1 -3 -25 o
1 -1 -5 o
2 -2 -10 o
2 2 26 o
3 -3 -15 o
4 -4 -20 o
5 -3 -5 o
6 -4 -10 o
7 -5 -17 o
7 -5 -15 o
9 -5 -7 o
10 -4 8 o
-9 3 -15 o
-9 5 7 o
-8 4 2 o
-7 5 17 o
-6 4 12 o
-5 3 7 o
-4 4 20 o
-1 3 25 o
0 -2 -22 o
1 1 15 o
2 -2 -12 o
3 -3 -19 o
4 -2 -2 o
5 -3 -7 o
6 -4 -14 <
8 -4 -4 o
9 -5 -11 o
9 -5 -9 o
9 -3 11 o
-10 4 -6 o
-9 3 -13 o
-9 5 11 <
-8 4 4 o
-8 4 6 o
-7 3 -1 o
-6 2 -8 o
-6 4 16 o
-5 3 9 o
-3 3 19 o
-1 -1 -19 o
-1 1 7 o
0 -2 -26 o
0 2 22 o
1 -1 -7 o
2 -2 -14 o
2 0 10 o
3 -3 -23 o
3 1 25 o
4 -2 -4 o
5 -3 -11 o
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-10 4 -2 <
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7 -3 -5 o
8 -4 -14 <
8 -4 -12 o
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1 1 21 o
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