#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:36:37 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180441 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/10/7211043.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_7211043
loop_
_publ_author_name
'Tominaka, Satoshi'
'Henke, Sebastian'
'Cheetham, Anthony K.'
_publ_section_title
;
 Coordination polymers of alkali metal trithiocyanurates: structure
 determinations and ionic conductivity measurements using single crystals
;
_journal_issue                   45
_journal_name_full               CrystEngComm
_journal_page_first              9400
_journal_paper_doi               10.1039/c3ce41150h
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C3 H2 Cs N3 S3'
_chemical_formula_sum            'C3 H2 Cs N3 S3'
_chemical_formula_weight         309.17
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2013-05-30
_audit_creation_method
;
  Olex2 1.2
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                96.431(5)
_cell_angle_beta                 103.270(5)
_cell_angle_gamma                104.265(5)
_cell_formula_units_Z            2
_cell_length_a                   5.1031(3)
_cell_length_b                   7.9838(6)
_cell_length_c                   10.9408(6)
_cell_measurement_reflns_used    2771
_cell_measurement_temperature    300.00(14)
_cell_measurement_theta_max      71.1650
_cell_measurement_theta_min      4.2150
_cell_volume                     413.70(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
SHELXS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      300.00(14)
_diffrn_detector_area_resol_mean 16.1183
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.9794
_diffrn_measurement_details
;
  1 omega   32.00   57.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000 -120.0000 25

  2 omega  -64.00  -37.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -150.0000 27

  3 omega    2.00   28.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000 -150.0000 26

  4 omega -123.00  -90.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -54.7500 -158.0000  -10.0000 33

  5 omega -123.00  -28.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -77.0000 -180.0000 95

  6 omega  -12.00   43.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -       54.7500  -57.0000    0.0000 55

  7 omega   -5.00   70.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -       54.7500  -37.0000 -180.0000 75

  8 omega   73.00  113.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -       54.7500  125.0000 -120.0000 40

  9 omega    0.00   94.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -       54.7500 -125.0000  -30.0000 94

 10 omega  -74.00  -47.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000  -50.0000   30.0000 27

 11 omega   42.00   71.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000  -90.0000 29

 12 omega   79.00  138.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000 -150.0000 59

 13 omega   85.00  122.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   37.0000  150.0000 37

 14 omega   39.00   66.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000 -180.0000 27

 15 omega   43.00   69.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -50.0000  -90.0000 26

 16 omega   38.00   67.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000 -150.0000 29

 17 omega   37.00   71.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000 -120.0000 34

 18 omega   37.00   62.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000   90.0000 25

 19 omega   39.00  111.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000    0.0000 72

 20 omega   94.00  121.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000  120.0000 27

 21 omega   87.00  176.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   63.0000 -180.0000 89

 22 omega   42.00   68.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000  150.0000 26

 23 omega   44.00   90.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000  120.0000 46

 24 omega   53.00  103.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -91.0000  -60.0000 50

 25 omega   91.00  122.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   37.0000   30.0000 31

 26 omega  153.00  178.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   37.0000   30.0000 25

 27 omega   43.00   70.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -37.0000  -30.0000 27

 28 omega  147.00  173.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   37.0000  150.0000 26

 29 omega   76.00  126.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   12.0000  150.0000 50

 30 omega   82.00  111.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  111.0000 -150.0000 29

 31 omega   43.00   72.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   12.0000  150.0000 29

 32 omega   37.00   71.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -25.0000   30.0000 34

 33 omega  140.00  169.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  111.0000 -150.0000 29

 34 omega   46.00   95.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -77.0000  150.0000 49

 35 omega  110.00  140.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -77.0000  150.0000 30

 36 omega   47.00   88.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000 -111.0000   90.0000 41

 37 omega  120.00  164.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   63.0000  -60.0000 44

 38 omega  107.00  133.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000   50.0000  150.0000 26

 39 omega   73.00  119.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  178.0000  -30.0000 46

 40 omega   78.00  123.00   1.0000    6.0000
omega____ theta____ kappa____ phi______ frames
    -      109.5000  -85.0000   -7.4306 45

 41 omega  -70.00   30.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -77.0000  -60.0000 100

 42 omega   32.00   77.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  150.0000 45

 43 omega -124.00  -33.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -57.0000 -120.0000 91

 44 omega -125.00  -25.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -      -54.7500  -77.0000   90.0000 100

 45 omega   25.00   50.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -       54.7500   77.0000    0.0000 25

 46 omega   33.00  124.00   1.0000    2.1700
omega____ theta____ kappa____ phi______ frames
    -       54.7500   57.0000  -30.0000 91
;
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.1139233000
_diffrn_orient_matrix_UB_12      -0.0738053000
_diffrn_orient_matrix_UB_13      -0.1441089000
_diffrn_orient_matrix_UB_21      -0.0944874000
_diffrn_orient_matrix_UB_22      0.1658948000
_diffrn_orient_matrix_UB_23      -0.0213044000
_diffrn_orient_matrix_UB_31      0.2873498000
_diffrn_orient_matrix_UB_32      0.0893325000
_diffrn_orient_matrix_UB_33      -0.0199781000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_unetI/netI     0.0288
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3826
_diffrn_reflns_theta_full        71.06
_diffrn_reflns_theta_max         71.06
_diffrn_reflns_theta_min         4.22
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    41.431
_exptl_absorpt_correction_T_max  0.293
_exptl_absorpt_correction_T_min  0.034
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_diffrn    2.482
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             288
_exptl_crystal_size_max          0.1963
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.0449
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     91
_refine_ls_number_reflns         1568
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0307
_refine_ls_R_factor_gt           0.0301
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0482P)²+0.1938P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0852
_refine_ls_wR_factor_ref         0.0857
_reflns_number_gt                1527
_reflns_number_total             1568
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce41150h.txt
_cod_data_source_block           CsTTC1
_cod_original_cell_volume        413.70(4)
_cod_database_code               7211043
#BEGIN Tags that were not found in dictionaries:
_chemical_oxdiff_formula         'Cs C3 N3 S3 H2'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N1(H1), N3(H3)
;
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cs1 Cs 0.35823(6) 0.21684(4) 0.42123(3) 0.05360(15) Uani 1 1 d .
S2 S 0.0363(3) 0.42020(17) 0.62874(11) 0.0505(3) Uani 1 1 d .
N1 N 0.1162(8) 0.3623(5) 0.8640(3) 0.0403(7) Uani 1 1 d .
H1 H 0.2749 0.4396 0.8762 0.048 Uiso 1 1 calc R
N2 N -0.3104(8) 0.1938(5) 0.7200(3) 0.0428(8) Uani 1 1 d .
C5 C -0.0641(10) 0.3164(6) 0.7432(4) 0.0389(8) Uani 1 1 d .
N3 N -0.2032(8) 0.1767(5) 0.9391(4) 0.0420(8) Uani 1 1 d .
H3 H -0.2566 0.1337 1.0009 0.050 Uiso 1 1 calc R
C2 C -0.3849(9) 0.1258(6) 0.8179(4) 0.0397(8) Uani 1 1 d .
C3 C 0.0556(10) 0.2915(5) 0.9648(4) 0.0388(8) Uani 1 1 d .
S1 S -0.6938(2) -0.02491(15) 0.79807(11) 0.0459(3) Uani 1 1 d .
S3 S 0.2821(2) 0.34134(16) 1.10875(10) 0.0490(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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 5 -1 0.0271 -0.0025 4.9971 -1.0003 -0.2244 0.8505 0.4657
0 -5 1 0.0228 0.0025 -4.9971 1.0003 0.2244 -0.8505 -0.4657
0 0 -7 0.0114 0.0021 -0.0021 -6.9952 1.0080 0.1485 0.1402
0 0 7 0.0334 -0.0021 0.0021 6.9952 -1.0080 -0.1485 -0.1402
-3 4 1 0.0696 -3.0002 3.9964 1.0009 -0.0974 0.9251 -0.5251
3 -4 -1 0.0696 3.0002 -3.9964 -1.0009 0.0974 -0.9251 0.5251
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
S2 Cs1 Cs1 49.93(2) 2_566 2_666
S2 Cs1 Cs1 56.93(2) . 2_666
S2 Cs1 Cs1 50.51(2) 2_666 2_666
S2 Cs1 Cs1 58.13(2) 1_655 2_666
S2 Cs1 S2 91.79(3) 1_655 .
S2 Cs1 S2 50.96(3) 1_655 2_666
S2 Cs1 S2 108.06(2) 1_655 2_566
S2 Cs1 S2 50.28(3) . 2_566
S2 Cs1 S2 81.70(2) 2_666 2_566
S2 Cs1 S2 107.44(2) . 2_666
S2 Cs1 C5 79.47(7) . 1_655
S2 Cs1 C5 25.60(7) 1_655 1_655
S2 Cs1 C5 76.37(7) 2_666 1_655
S2 Cs1 C2 154.70(8) . 2_556
S2 Cs1 C2 110.32(7) 1_655 2_556
S2 Cs1 S1 88.01(3) 1_655 2_556
S2 Cs1 S1 177.54(3) . 2_556
S2 Cs1 S3 116.01(3) . 1_554
S2 Cs1 S3 112.39(3) 1_655 1_554
N2 Cs1 Cs1 82.02(7) 1_655 2_666
N2 Cs1 Cs1 164.32(7) 2_556 2_666
N2 Cs1 S2 138.17(7) 2_556 .
N2 Cs1 S2 138.97(7) 2_556 2_566
N2 Cs1 S2 73.54(7) 1_655 .
N2 Cs1 S2 114.20(7) 2_556 2_666
N2 Cs1 S2 118.77(7) 1_655 2_566
N2 Cs1 S2 45.04(7) 1_655 1_655
N2 Cs1 S2 95.90(7) 1_655 2_666
N2 Cs1 S2 111.04(7) 2_556 1_655
N2 Cs1 N2 97.82(8) 1_655 2_556
N2 Cs1 C5 19.54(10) 1_655 1_655
N2 Cs1 C5 106.10(9) 2_556 1_655
N2 Cs1 C2 113.28(10) 1_655 2_556
N2 Cs1 C2 21.79(9) 2_556 2_556
N2 Cs1 S1 107.92(7) 1_655 2_556
N2 Cs1 S1 69.25(7) 2_556 2_456
N2 Cs1 S1 43.97(7) 2_556 2_556
N2 Cs1 S1 137.91(7) 1_655 2_456
N2 Cs1 S3 157.23(7) 1_655 1_554
N2 Cs1 S3 87.90(6) 2_556 1_554
C5 Cs1 Cs1 69.22(6) 1_655 2_666
C5 Cs1 S2 114.54(7) 1_655 2_566
C2 Cs1 Cs1 145.87(7) 2_556 2_666
C2 Cs1 S2 127.86(7) 2_556 2_566
C2 Cs1 S2 96.30(7) 2_556 2_666
C2 Cs1 C5 115.44(9) 2_556 1_655
C2 Cs1 S1 26.72(7) 2_556 2_556
C2 Cs1 S3 67.64(7) 2_556 1_554
S1 Cs1 Cs1 120.93(2) 2_456 2_666
S1 Cs1 Cs1 121.07(2) 2_556 2_666
S1 Cs1 S2 127.52(3) 2_556 2_566
S1 Cs1 S2 126.12(3) 2_456 2_666
S1 Cs1 S2 177.04(2) 2_456 1_655
S1 Cs1 S2 89.73(3) 2_456 .
S1 Cs1 S2 70.57(3) 2_556 2_666
S1 Cs1 S2 71.07(3) 2_456 2_566
S1 Cs1 C5 101.27(7) 2_556 1_655
S1 Cs1 C5 157.35(7) 2_456 1_655
S1 Cs1 C2 68.77(7) 2_456 2_556
S1 Cs1 S1 90.37(3) 2_456 2_556
S1 Cs1 S3 64.66(3) 2_456 1_554
S3 Cs1 Cs1 86.60(2) 1_554 2_666
S3 Cs1 S2 65.83(3) 1_554 2_566
S3 Cs1 S2 61.88(3) 1_554 2_666
S3 Cs1 C5 137.99(7) 1_554 1_655
S3 Cs1 S1 61.89(3) 1_554 2_556
Cs1 S2 Cs1 71.94(2) 1_455 2_566
Cs1 S2 Cs1 129.04(3) 1_455 2_666
Cs1 S2 Cs1 72.56(2) . 2_666
Cs1 S2 Cs1 81.70(2) 2_666 2_566
Cs1 S2 Cs1 129.72(3) . 2_566
Cs1 S2 Cs1 91.79(3) 1_455 .
C5 S2 Cs1 107.98(16) . 2_566
C5 S2 Cs1 88.97(16) . 1_455
C5 S2 Cs1 119.24(16) . .
C5 S2 Cs1 141.28(17) . 2_666
C3 N1 C5 123.1(4) . .
Cs1 N2 Cs1 82.18(8) 1_455 2_556
C5 N2 Cs1 103.2(2) . 1_455
C5 N2 Cs1 117.7(3) . 2_556
C5 N2 C2 118.8(4) . .
C2 N2 Cs1 88.7(3) . 2_556
C2 N2 Cs1 136.1(3) . 1_455
S2 C5 Cs1 65.43(14) . 1_455
N1 C5 Cs1 172.1(3) . 1_455
N1 C5 S2 117.7(3) . .
N2 C5 Cs1 57.2(2) . 1_455
N2 C5 S2 122.2(3) . .
N2 C5 N1 120.2(4) . .
C3 N3 C2 122.9(4) . .
N2 C2 Cs1 69.5(2) . 2_556
N2 C2 N3 120.0(4) . .
N2 C2 S1 122.0(3) . .
N3 C2 Cs1 124.1(3) . 2_556
N3 C2 S1 118.0(3) . .
S1 C2 Cs1 78.03(15) . 2_556
N1 C3 S3 122.6(4) . .
N3 C3 N1 114.8(4) . .
N3 C3 S3 122.6(3) . .
Cs1 S1 Cs1 90.37(3) 2_456 2_556
C2 S1 Cs1 75.26(15) . 2_556
C2 S1 Cs1 142.44(15) . 2_456
C3 S3 Cs1 140.46(16) . 1_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cs1 Cs1 4.4036(7) 2_666
Cs1 S2 3.8680(13) 2_666
Cs1 S2 3.5625(14) .
Cs1 S2 3.5443(13) 1_655
Cs1 S2 3.9336(14) 2_566
Cs1 N2 3.390(4) 2_556
Cs1 N2 3.365(4) 1_655
Cs1 C5 3.897(4) 1_655
Cs1 C2 3.618(4) 2_556
Cs1 S1 3.6599(13) 2_556
Cs1 S1 3.5329(12) 2_456
Cs1 S3 3.6288(11) 1_554
S2 Cs1 3.8680(12) 2_666
S2 Cs1 3.9336(14) 2_566
S2 Cs1 3.5442(13) 1_455
S2 C5 1.684(4) .
N1 C5 1.377(5) .
N1 C3 1.357(5) .
N2 Cs1 3.390(4) 2_556
N2 Cs1 3.365(4) 1_455
N2 C5 1.339(6) .
N2 C2 1.343(6) .
C5 Cs1 3.897(4) 1_455
N3 C2 1.383(6) .
N3 C3 1.356(6) .
C2 Cs1 3.618(4) 2_556
C2 S1 1.682(5) .
C3 S3 1.665(4) .
S1 Cs1 3.6599(13) 2_556
S1 Cs1 3.5330(12) 2_456
S3 Cs1 3.6289(11) 1_556
