#------------------------------------------------------------------------------
#$Date: 2026-03-05 08:46:33 +0100 (Thu, 05 Mar 2026) $
#$Revision: 304856 $
#$URL: svn://saulius.grazulis.lt/cod-secondary/cif/7/25/17/7251751.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_7251751
loop_
_publ_author_name
'Shi, Junhao'
'Liao, Sicheng'
'Huang, Shiliang'
'Jiang, Tianyu'
'Wang, Kangcai'
'Zhang, Wenquan'
_publ_section_title
;
 Synthesis and structural characterization of the Z-isomer of
 1,2-bis(tetrazol-5-yl)ethylene (H₂bte) via photoinduced
 isomerization.
;
_journal_issue                   3
_journal_name_full               'RSC advances'
_journal_page_first              2724
_journal_page_last               2731
_journal_paper_doi               10.1039/d5ra09255h
_journal_volume                  16
_journal_year                    2026
_chemical_formula_moiety         'C4 H5 Cs N8 O'
_chemical_formula_sum            'C4 H5 Cs N8 O'
_chemical_formula_weight         314.07
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-07-06
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-07-19 deposited with the CCDC.	2025-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                99.452(2)
_cell_angle_beta                 102.405(2)
_cell_angle_gamma                95.643(2)
_cell_formula_units_Z            2
_cell_length_a                   6.1358(2)
_cell_length_b                   6.9761(2)
_cell_length_c                   11.3456(2)
_cell_measurement_reflns_used    3101
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      77.3600
_cell_measurement_theta_min      4.0600
_cell_volume                     463.34(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.914
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     43.00  69.00   0.50    0.05    --   47.84  38.00 121.00   52
  2  ω     86.00 111.00   0.50    0.05    --   47.84  38.00 121.00   50
  3  ω    100.00 155.00   0.50    0.07    --  109.10  38.00 121.00  110
  4  ω     95.00 175.00   0.50    0.07    --  109.10  57.00   0.00  160
  5  ω    151.00 176.00   0.50    0.07    --  109.10  37.00 -30.00   50
  6  ω    100.00 145.00   0.50    0.07    --  109.10  37.00 -30.00   90
  7  ω    -25.00   4.00   0.50    0.05    --  -47.84  19.00 -90.00   58
  8  ω   -103.00 -41.00   0.50    0.07    --  -91.75  77.00 -90.00  124
  9  ω    -58.00 -20.00   0.50    0.07    --  -91.75  57.00 -90.00   76
 10  ω    -59.00 -22.00   0.50    0.07    --  -91.75  57.00  30.00   74
 11  ω    -46.00 -20.00   0.50    0.07    --  -91.75  57.00 120.00   52
 12  ω    -38.00  22.00   0.50    0.05    --  -47.84  38.00 121.00  120
 13  ω     79.00 110.00   0.50    0.07    --  109.10-125.00 -30.00   62
 14  ω     46.00 102.00   0.50    0.07    --  109.10-125.00   0.00  112
 15  ω     37.00  63.00   0.50    0.07    --  109.10-125.00 -30.00   52
 16  ω     70.00 104.00   0.50    0.07    --  109.10 -99.00   0.00   68
 17  ω     77.00 103.00   0.50    0.07    --  109.10 -99.00  90.00   52
 18  ω     74.00 100.00   0.50    0.07    --  109.10 -99.00 150.00   52
 19  ω     42.00  70.00   0.50    0.07    --  109.10 -99.00 150.00   56
 20  ω     43.00  73.00   0.50    0.07    --  109.10 -99.00  90.00   60
 21  ω     81.00 106.00   0.50    0.07    --  109.10 -99.00  60.00   50
 22  ω     81.00 106.00   0.50    0.07    --  109.10 -99.00-150.00   50
 23  ω     38.00  64.00   0.50    0.07    --  109.10 -57.00-180.00   52
 24  ω    -17.00  17.00   0.50    0.05    --   47.84 -38.00 -33.00   68
 25  ω     37.00  62.00   0.50    0.07    --  109.10 -57.00   0.00   50
 26  ω     37.00  62.00   0.50    0.07    --  109.10 -57.00  90.00   50
 27  ω     41.00  66.00   0.50    0.07    --  109.10 -57.00 120.00   50
 28  ω     37.00  62.00   0.50    0.07    --  109.10 -57.00 150.00   50
 29  ω    148.00 178.00   0.50    0.07    --  109.10 125.00-180.00   60
 30  ω     96.00 136.00   0.50    0.07    --  109.10 125.00-180.00   80
 31  ω     98.00 135.00   0.50    0.07    --  109.10 125.00 -60.00   74
 32  ω    147.00 178.00   0.50    0.07    --  109.10 125.00 -60.00   62
 33  ω    -40.00 -15.00   0.50    0.05    --  -47.84 125.00 -60.00   50
 34  ω    -78.00 -45.00   0.50    0.05    --  -47.84 125.00 -60.00   66
 35  ω    -82.00 -56.00   0.50    0.07    --  -91.75 125.00-120.00   52
 36  ω    -51.00 -22.00   0.50    0.07    --  -91.75 125.00-120.00   58
 37  ω   -165.00 -97.00   0.50    0.07    --  -91.75 -37.00  90.00  136
 38  ω   -165.00-119.00   0.50    0.07    --  -91.75 -38.00 -33.00   92
 39  ω   -113.00 -87.00   0.50    0.07    --  -91.75 -38.00 -33.00   52
 40  ω   -120.00 -52.00   0.50    0.05    --  -47.84 -38.00 -33.00  136
 41  ω   -104.00 -76.00   0.50    0.05    --  -47.84-125.00 -30.00   56
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0295587000
_diffrn_orient_matrix_UB_12      0.2124326000
_diffrn_orient_matrix_UB_13      0.0501795000
_diffrn_orient_matrix_UB_21      0.2571406000
_diffrn_orient_matrix_UB_22      0.0516463000
_diffrn_orient_matrix_UB_23      0.0488793000
_diffrn_orient_matrix_UB_31      0.0197810000
_diffrn_orient_matrix_UB_32      0.0575051000
_diffrn_orient_matrix_UB_33      -0.1230937000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.914
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4492
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.681
_diffrn_reflns_theta_min         4.064
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    31.101
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.20161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    2.251
_exptl_crystal_description       block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.207
_refine_diff_density_min         -1.572
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       0.0094(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     140
_refine_ls_number_reflns         1810
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0521
_refine_ls_R_factor_gt           0.0472
_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)+(0.0831P)²+0.4979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1406
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1605
_reflns_number_total             1810
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra09255h2.cif
_cod_data_source_block           exp_11634_auto
_cod_database_code               7251751
_shelx_shelxl_version_number     2019/3
_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   0.257
_shelx_estimated_absorpt_t_min   0.071
_diffrn_oxdiff_ac3_digest_hkl    4175beb8be5fe0b1d323ba22500646f4b7e5dd
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 N5-H5
 0.85 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.298
_oxdiff_exptl_absorpt_empirical_full_min 0.536
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
Cs1 Cs 0.20272(8) 0.23685(7) -0.06707(4) 0.0528(3) Uani 1 1 d . . . . .
N4 N 0.6341(10) 0.8495(9) 0.6235(5) 0.0410(12) Uani 1 1 d . . . . .
O1 O -0.1743(11) 0.3029(12) 0.0943(7) 0.0631(16) Uani 1 1 d . . . . .
N5 N 0.5252(9) 0.6875(9) 0.3915(5) 0.0413(13) Uani 1 1 d D . . . .
N6 N 0.5844(11) 0.6184(11) 0.2874(6) 0.0518(15) Uani 1 1 d . . . . .
N1 N 0.4662(13) 0.9130(11) 0.7732(6) 0.0549(16) Uani 1 1 d . . . . .
N3 N 0.7904(12) 0.9202(11) 0.7250(6) 0.0544(16) Uani 1 1 d . . . . .
N7 N 0.3989(13) 0.5430(12) 0.2043(6) 0.0565(17) Uani 1 1 d . . . . .
N8 N 0.2196(11) 0.5617(10) 0.2511(6) 0.0504(15) Uani 1 1 d . . . . .
N2 N 0.6929(12) 0.9595(11) 0.8143(6) 0.0548(16) Uani 1 1 d . . . . .
C4 C 0.2999(12) 0.6513(11) 0.3687(7) 0.0407(14) Uani 1 1 d . . . . .
C1 C 0.4351(12) 0.8444(11) 0.6537(7) 0.0417(15) Uani 1 1 d . . . . .
C3 C 0.1565(13) 0.6971(15) 0.4516(8) 0.055(2) Uani 1 1 d . . . . .
H3 H 0.002577 0.665847 0.417275 0.066 Uiso 1 1 calc R U . . .
C2 C 0.2146(12) 0.7788(15) 0.5720(8) 0.056(2) Uani 1 1 d . . . . .
H2 H 0.094122 0.795888 0.608472 0.067 Uiso 1 1 calc R U . . .
H5 H 0.61(3) 0.75(2) 0.460(8) 0.13(6) Uiso 1 1 d D . . . .
H1A H -0.24(2) 0.239(19) 0.149(12) 0.08(4) Uiso 1 1 d . . . . .
H1B H -0.21(2) 0.23(2) 0.021(15) 0.09(4) Uiso 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'
Cs Cs -0.7457 7.9052 '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'
O O 0.0492 0.0322 '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
Cs1 Cs1 H1B 48(3) 2 . ?
O1 Cs1 Cs1 136.64(12) 2_565 2 ?
O1 Cs1 Cs1 53.16(15) . 2 ?
O1 Cs1 Cs1 44.78(11) 2 2 ?
O1 Cs1 O1 169.7(2) 2_565 2 ?
O1 Cs1 O1 84.5(2) . 2_565 ?
O1 Cs1 O1 97.94(17) . 2 ?
O1 Cs1 N6 64.14(18) 2_565 2_665 ?
O1 Cs1 N6 144.81(19) . 2_665 ?
O1 Cs1 N1 126.27(18) 2_565 1_544 ?
O1 Cs1 N1 147.6(2) . 1_544 ?
O1 Cs1 N3 112.60(19) 2_565 1_444 ?
O1 Cs1 N3 85.88(18) . 1_444 ?
O1 Cs1 N7 63.18(17) 2_565 2_665 ?
O1 Cs1 N7 146.79(19) . 2_665 ?
O1 Cs1 N7 66.03(19) . . ?
O1 Cs1 N7 68.56(19) 2_565 . ?
O1 Cs1 N8 75.01(18) . 2_565 ?
O1 Cs1 N8 50.54(17) 2_565 2_565 ?
O1 Cs1 N2 67.59(19) . 2_666 ?
O1 Cs1 N2 64.14(18) . 1_444 ?
O1 Cs1 N2 110.69(18) 2_565 1_444 ?
O1 Cs1 N2 129.81(18) 2_565 2_666 ?
O1 Cs1 H1B 15(3) . . ?
O1 Cs1 H1B 91(3) 2 . ?
O1 Cs1 H1B 89(3) 2_565 . ?
N6 Cs1 Cs1 149.50(12) 2_665 2 ?
N6 Cs1 O1 110.30(17) 2_665 2 ?
N6 Cs1 N1 62.33(18) 2_665 1_544 ?
N6 Cs1 N3 91.61(17) 2_665 1_444 ?
N6 Cs1 N7 21.82(16) 2_665 2_665 ?
N6 Cs1 N7 112.32(18) 2_665 . ?
N6 Cs1 N8 72.79(17) 2_665 2_565 ?
N6 Cs1 N2 145.34(18) 2_665 2_666 ?
N6 Cs1 N2 110.84(17) 2_665 1_444 ?
N6 Cs1 H1B 140(3) 2_665 . ?
N1 Cs1 Cs1 94.61(13) 1_544 2 ?
N1 Cs1 O1 49.93(17) 1_544 2 ?
N1 Cs1 N7 65.57(18) 1_544 2_665 ?
N1 Cs1 N8 114.70(17) 1_544 2_565 ?
N1 Cs1 H1B 138(3) 1_544 . ?
N3 Cs1 Cs1 61.26(13) 1_444 2 ?
N3 Cs1 O1 57.87(17) 1_444 2 ?
N3 Cs1 N1 73.58(18) 1_444 1_544 ?
N3 Cs1 N7 112.48(16) 1_444 2_665 ?
N3 Cs1 N8 62.52(17) 1_444 2_565 ?
N3 Cs1 N2 21.93(17) 1_444 1_444 ?
N3 Cs1 H1B 71(3) 1_444 . ?
N7 Cs1 Cs1 97.71(14) . 2 ?
N7 Cs1 Cs1 159.96(12) 2_665 2 ?
N7 Cs1 O1 121.58(18) . 2 ?
N7 Cs1 O1 115.23(16) 2_665 2 ?
N7 Cs1 N1 130.04(18) . 1_544 ?
N7 Cs1 N3 151.83(18) . 1_444 ?
N7 Cs1 N7 93.44(16) . 2_665 ?
N7 Cs1 N8 109.25(17) . 2_565 ?
N7 Cs1 N2 129.92(18) . 1_444 ?
N7 Cs1 H1B 81(3) . . ?
N7 Cs1 H1B 151(3) 2_665 . ?
N8 Cs1 Cs1 102.96(12) 2_565 2 ?
N8 Cs1 O1 120.34(16) 2_565 2 ?
N8 Cs1 N7 88.88(16) 2_565 2_665 ?
N8 Cs1 H1B 67(3) 2_565 . ?
N2 Cs1 Cs1 47.41(12) 2_666 2 ?
N2 Cs1 Cs1 46.59(12) 1_444 2 ?
N2 Cs1 O1 62.20(17) 1_444 2 ?
N2 Cs1 O1 59.87(17) 2_666 2 ?
N2 Cs1 N1 92.28(18) 1_444 1_544 ?
N2 Cs1 N1 94.01(17) 2_666 1_544 ?
N2 Cs1 N3 106.25(18) 2_666 1_444 ?
N2 Cs1 N7 62.23(18) 2_666 . ?
N2 Cs1 N7 127.22(18) 2_666 2_665 ?
N2 Cs1 N7 132.53(16) 1_444 2_665 ?
N2 Cs1 N8 141.81(18) 2_666 2_565 ?
N2 Cs1 N8 61.85(17) 1_444 2_565 ?
N2 Cs1 N2 94.00(16) 2_666 1_444 ?
N2 Cs1 H1B 50(3) 1_444 . ?
N2 Cs1 H1B 75(3) 2_666 . ?
N3 N4 C1 107.2(6) . . ?
Cs1 O1 Cs1 95.5(2) . 2_565 ?
Cs1 O1 Cs1 169.7(2) 2_565 2 ?
Cs1 O1 Cs1 82.06(17) . 2 ?
Cs1 O1 H1A 125(8) 2_565 . ?
Cs1 O1 H1A 60(8) 2 . ?
Cs1 O1 H1A 138(8) . . ?
Cs1 O1 H1B 107(9) 2_565 . ?
Cs1 O1 H1B 60(10) . . ?
Cs1 O1 H1B 63(9) 2 . ?
H1A O1 H1B 110(10) . . ?
N6 N5 C4 107.2(6) . . ?
N6 N5 H5 128(10) . . ?
C4 N5 H5 124(10) . . ?
N5 N6 Cs1 142.0(5) . 2_665 ?
N7 N6 Cs1 88.5(4) . 2_665 ?
N7 N6 N5 107.5(6) . . ?
N2 N1 Cs1 109.9(5) . 1_566 ?
C1 N1 Cs1 131.7(5) . 1_566 ?
C1 N1 N2 104.4(6) . . ?
N4 N3 Cs1 159.6(5) . 1_666 ?
N2 N3 Cs1 79.1(4) . 1_666 ?
N2 N3 N4 108.4(6) . . ?
Cs1 N7 Cs1 86.56(16) . 2_665 ?
N6 N7 Cs1 69.7(4) . 2_665 ?
N6 N7 Cs1 142.8(5) . . ?
N6 N7 N8 110.6(6) . . ?
N8 N7 Cs1 147.0(6) . 2_665 ?
N8 N7 Cs1 104.9(5) . . ?
N7 N8 Cs1 113.1(5) . 2_565 ?
N7 N8 C4 105.8(6) . . ?
C4 N8 Cs1 118.1(5) . 2_565 ?
Cs1 N2 Cs1 86.00(16) 2_666 1_666 ?
N1 N2 Cs1 159.5(5) . 1_666 ?
N1 N2 Cs1 102.5(5) . 2_666 ?
N3 N2 Cs1 123.5(5) . 2_666 ?
N3 N2 Cs1 78.9(5) . 1_666 ?
N3 N2 N1 110.3(6) . . ?
N5 C4 C3 128.3(7) . . ?
N8 C4 N5 108.8(6) . . ?
N8 C4 C3 122.8(7) . . ?
N4 C1 C2 127.1(7) . . ?
N1 C1 N4 109.6(7) . . ?
N1 C1 C2 123.3(7) . . ?
C4 C3 H3 115.5 . . ?
C2 C3 C4 128.9(7) . . ?
C2 C3 H3 115.5 . . ?
C1 C2 H2 114.9 . . ?
C3 C2 C1 130.2(7) . . ?
C3 C2 H2 114.9 . . ?
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
Cs1 Cs1 4.5921(9) 2 ?
Cs1 O1 3.711(8) 2 ?
Cs1 O1 3.266(7) . ?
Cs1 O1 3.293(8) 2_565 ?
Cs1 N6 3.309(7) 2_665 ?
Cs1 N1 3.411(7) 1_544 ?
Cs1 N3 3.387(7) 1_444 ?
Cs1 N7 3.527(8) 2_665 ?
Cs1 N7 3.351(7) . ?
Cs1 N8 3.522(7) 2_565 ?
Cs1 N2 3.389(7) 1_444 ?
Cs1 N2 3.344(7) 2_666 ?
Cs1 H1B 2.94(15) . ?
N4 N3 1.317(9) . ?
N4 C1 1.336(9) . ?
O1 H1A 0.94(14) . ?
O1 H1B 0.87(16) . ?
N5 N6 1.338(8) . ?
N5 C4 1.341(9) . ?
N5 H5 0.85(2) . ?
N6 N7 1.311(10) . ?
N1 N2 1.357(11) . ?
N1 C1 1.327(10) . ?
N3 N2 1.289(10) . ?
N7 N8 1.329(10) . ?
N8 C4 1.341(10) . ?
C4 C3 1.439(11) . ?
C1 C2 1.449(11) . ?
C3 H3 0.9300 . ?
C3 C2 1.346(12) . ?
C2 H2 0.9300 . ?
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
Cs1 N6 N7 Cs1 53.6(9) 2_665 . . . ?
Cs1 N6 N7 N8 -144.7(6) 2_665 . . . ?
Cs1 N1 N2 Cs1 -31.9(16) 1_566 . . 1_666 ?
Cs1 N1 N2 Cs1 81.0(4) 1_566 . . 2_666 ?
Cs1 N1 N2 N3 -145.8(6) 1_566 . . . ?
Cs1 N1 C1 N4 134.4(6) 1_566 . . . ?
Cs1 N1 C1 C2 -44.7(11) 1_566 . . . ?
Cs1 N3 N2 Cs1 -77.6(4) 1_666 . . 2_666 ?
Cs1 N3 N2 N1 161.0(6) 1_666 . . . ?
Cs1 N7 N8 Cs1 -61.1(5) . . . 2_565 ?
Cs1 N7 N8 Cs1 46.0(10) 2_665 . . 2_565 ?
Cs1 N7 N8 C4 168.2(5) . . . . ?
Cs1 N7 N8 C4 -84.7(10) 2_665 . . . ?
Cs1 N8 C4 N5 -127.2(5) 2_565 . . . ?
Cs1 N8 C4 C3 52.6(9) 2_565 . . . ?
N4 N3 N2 Cs1 122.0(6) . . . 2_666 ?
N4 N3 N2 Cs1 -160.4(6) . . . 1_666 ?
N4 N3 N2 N1 0.6(10) . . . . ?
N4 C1 C2 C3 5.0(16) . . . . ?
N5 N6 N7 Cs1 -161.5(7) . . . . ?
N5 N6 N7 Cs1 144.9(6) . . . 2_665 ?
N5 N6 N7 N8 0.2(10) . . . . ?
N5 C4 C3 C2 -3.1(16) . . . . ?
N6 N5 C4 N8 -0.5(9) . . . . ?
N6 N5 C4 C3 179.7(8) . . . . ?
N6 N7 N8 Cs1 130.2(6) . . . 2_565 ?
N6 N7 N8 C4 -0.5(9) . . . . ?
N1 C1 C2 C3 -176.1(10) . . . . ?
N3 N4 C1 N1 0.5(9) . . . . ?
N3 N4 C1 C2 179.5(8) . . . . ?
N7 N8 C4 N5 0.6(9) . . . . ?
N7 N8 C4 C3 -179.6(8) . . . . ?
N8 C4 C3 C2 177.1(10) . . . . ?
N2 N1 C1 N4 -0.1(9) . . . . ?
N2 N1 C1 C2 -179.2(8) . . . . ?
C4 N5 N6 Cs1 111.1(7) . . . 2_665 ?
C4 N5 N6 N7 0.1(9) . . . . ?
C4 C3 C2 C1 -0.1(18) . . . . ?
C1 N4 N3 Cs1 -109.7(14) . . . 1_666 ?
C1 N4 N3 N2 -0.6(9) . . . . ?
C1 N1 N2 Cs1 -133.5(5) . . . 2_666 ?
C1 N1 N2 Cs1 113.6(13) . . . 1_666 ?
C1 N1 N2 N3 -0.3(9) . . . . ?
