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#$Date: 2024-10-06 12:03:27 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295304 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/34/7063420.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_7063420
loop_
_publ_author_name
'Liu, Shichang'
'Dong, Zhen'
'Ye, Zhiwen'
_publ_section_title
;
 Metal salts of fused triazole--triazine as promising energetic materials:
 crystal structures, energetic properties and high thermal stability
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              16331
_journal_page_last               16336
_journal_paper_doi               10.1039/D4NJ02823F
_journal_volume                  48
_journal_year                    2024
_chemical_formula_moiety         'C5 H2 Cs N7 O5'
_chemical_formula_sum            'C5 H2 Cs N7 O5'
_chemical_formula_weight         373.05
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-02-28 deposited with the CCDC.	2024-08-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.417(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.9427(6)
_cell_length_b                   11.6294(7)
_cell_length_c                   10.5630(7)
_cell_measurement_reflns_used    6406
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.50
_cell_volume                     1000.28(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 10.42
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON 100'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10112
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.336
_diffrn_reflns_theta_min         2.501
_diffrn_source.source            'Ius 2.0'
_diffrn_source.type              microfocus
_exptl_absorpt_coefficient_mu    3.734
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.477
_exptl_crystal_description       block
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.891
_refine_diff_density_min         -0.806
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       0.0128(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2474
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0222
_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)+(0.0152P)²+1.0864P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0445
_refine_ls_wR_factor_ref         0.0468
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2133
_reflns_number_total             2474
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj02823f2.cif
_cod_data_source_block           DZ221217_Cs_a
_cod_depositor_comments
'Adding full bibliography for 7063418--7063420.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7063420
_shelx_shelxl_version_number     2018/3
_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_min   0.835
_shelx_estimated_absorpt_t_max   0.865
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.17571(2) 0.67236(2) 1.14352(2) 0.03301(8) Uani 1 1 d . . . . .
C1 C 0.1353(3) 0.4180(2) 0.3483(2) 0.0261(5) Uani 1 1 d . . . . .
H1 H 0.084748 0.411869 0.251980 0.031 Uiso 1 1 calc R U . . .
C2 C 0.3102(3) 0.45804(19) 0.5462(2) 0.0208(5) Uani 1 1 d . . . . .
C3 C 0.1767(3) 0.3719(2) 0.6833(2) 0.0204(5) Uani 1 1 d . . . . .
C4 C 0.3321(3) 0.40508(19) 0.8008(2) 0.0200(5) Uani 1 1 d . . . . .
C5 C 0.3520(3) 0.3706(2) 0.9409(2) 0.0217(5) Uani 1 1 d . . . . .
N1 N 0.0646(2) 0.37982(18) 0.4268(2) 0.0257(4) Uani 1 1 d . . . . .
N2 N 0.2867(2) 0.46713(18) 0.41462(19) 0.0251(4) Uani 1 1 d . . . . .
N3 N 0.1810(2) 0.40592(16) 0.55788(19) 0.0189(4) Uani 1 1 d . . . . .
N4 N 0.4394(2) 0.48944(18) 0.66236(19) 0.0274(5) Uani 1 1 d . . . . .
H4 H 0.516720 0.529080 0.655247 0.033 Uiso 1 1 calc R U . . .
N5 N 0.4514(2) 0.46068(18) 0.78985(19) 0.0250(4) Uani 1 1 d . . . . .
N6 N 0.2459(2) 0.41737(18) 0.9898(2) 0.0254(4) Uani 1 1 d . . . . .
N7 N 0.4733(3) 0.29421(18) 1.0185(2) 0.0275(5) Uani 1 1 d . . . . .
O1 O 0.1545(2) 0.49661(17) 0.91596(19) 0.0383(5) Uani 1 1 d . . . . .
O2 O 0.2339(2) 0.38600(19) 1.0975(2) 0.0411(5) Uani 1 1 d . . . . .
O3 O 0.4952(3) 0.26816(19) 1.1389(2) 0.0449(5) Uani 1 1 d . . . . .
O4 O 0.5600(3) 0.25186(19) 0.9633(2) 0.0470(6) Uani 1 1 d . . . . .
O5 O 0.0608(2) 0.32218(15) 0.68783(18) 0.0296(4) 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'
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'
Cs Cs -0.3680 2.1192 '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
O3 Cs1 O1 123.18(5) 2_657 . ?
O3 Cs1 N1 104.43(6) 2_657 2_556 ?
O1 Cs1 N1 120.75(5) . 2_556 ?
O3 Cs1 O4 62.60(6) 2_657 3_667 ?
O1 Cs1 O4 73.75(6) . 3_667 ?
N1 Cs1 O4 104.19(5) 2_556 3_667 ?
O3 Cs1 O5 102.61(5) 2_657 3_567 ?
O1 Cs1 O5 125.94(5) . 3_567 ?
N1 Cs1 O5 65.03(5) 2_556 3_567 ?
O4 Cs1 O5 160.13(5) 3_667 3_567 ?
O3 Cs1 O1 146.68(5) 2_657 3_567 ?
O1 Cs1 O1 72.78(5) . 3_567 ?
N1 Cs1 O1 86.69(5) 2_556 3_567 ?
O4 Cs1 O1 145.69(5) 3_667 3_567 ?
O5 Cs1 O1 53.34(4) 3_567 3_567 ?
O3 Cs1 O2 107.49(5) 2_657 . ?
O1 Cs1 O2 38.35(5) . . ?
N1 Cs1 O2 148.01(5) 2_556 . ?
O4 Cs1 O2 92.33(5) 3_667 . ?
O5 Cs1 O2 105.35(4) 3_567 . ?
O1 Cs1 O2 65.30(4) 3_567 . ?
O3 Cs1 N5 58.11(5) 2_657 3_667 ?
O1 Cs1 N5 67.02(5) . 3_667 ?
N1 Cs1 N5 154.77(5) 2_556 3_667 ?
O4 Cs1 N5 52.78(5) 3_667 3_667 ?
O5 Cs1 N5 132.75(4) 3_567 3_667 ?
O1 Cs1 N5 118.03(5) 3_567 3_667 ?
O2 Cs1 N5 53.72(5) . 3_667 ?
O3 Cs1 N2 77.27(5) 2_657 1_556 ?
O1 Cs1 N2 95.14(5) . 1_556 ?
N1 Cs1 N2 130.64(5) 2_556 1_556 ?
O4 Cs1 N2 118.65(5) 3_667 1_556 ?
O5 Cs1 N2 66.54(5) 3_567 1_556 ?
O1 Cs1 N2 71.93(4) 3_567 1_556 ?
O2 Cs1 N2 56.82(5) . 1_556 ?
N5 Cs1 N2 67.12(5) 3_667 1_556 ?
O3 Cs1 O2 168.93(5) 2_657 3_567 ?
O1 Cs1 O2 66.69(5) . 3_567 ?
N1 Cs1 O2 64.63(5) 2_556 3_567 ?
O4 Cs1 O2 120.15(5) 3_667 3_567 ?
O5 Cs1 O2 71.83(4) 3_567 3_567 ?
O1 Cs1 O2 36.34(4) 3_567 3_567 ?
O2 Cs1 O2 83.40(5) . 3_567 ?
N5 Cs1 O2 132.71(5) 3_667 3_567 ?
N2 Cs1 O2 108.16(5) 1_556 3_567 ?
O3 Cs1 N6 110.21(5) 2_657 . ?
O1 Cs1 N6 20.43(4) . . ?
N1 Cs1 N6 140.54(5) 2_556 . ?
O4 Cs1 N6 76.62(5) 3_667 . ?
O5 Cs1 N6 122.60(5) 3_567 . ?
O1 Cs1 N6 74.71(4) 3_567 . ?
O2 Cs1 N6 20.34(4) . . ?
N5 Cs1 N6 52.11(5) 3_667 . ?
N2 Cs1 N6 76.35(5) 1_556 . ?
O2 Cs1 N6 80.68(5) 3_567 . ?
O3 Cs1 N6 156.50(5) 2_657 3_567 ?
O1 Cs1 N6 77.67(5) . 3_567 ?
N1 Cs1 N6 67.79(5) 2_556 3_567 ?
O4 Cs1 N6 139.95(5) 3_667 3_567 ?
O5 Cs1 N6 53.89(4) 3_567 3_567 ?
O1 Cs1 N6 20.61(4) 3_567 3_567 ?
O2 Cs1 N6 81.87(5) . 3_567 ?
N5 Cs1 N6 135.58(5) 3_667 3_567 ?
N2 Cs1 N6 91.09(5) 1_556 3_567 ?
O2 Cs1 N6 19.99(4) 3_567 3_567 ?
N6 Cs1 N6 86.19(5) . 3_567 ?
N1 C1 N2 116.9(2) . . ?
N1 C1 Cs1 144.55(17) . 1_554 ?
N2 C1 Cs1 69.88(13) . 1_554 ?
N1 C1 H1 121.6 . . ?
N2 C1 H1 121.6 . . ?
Cs1 C1 H1 63.3 1_554 . ?
N2 C2 N4 130.0(2) . . ?
N2 C2 N3 111.2(2) . . ?
N4 C2 N3 118.83(19) . . ?
O5 C3 N3 122.3(2) . . ?
O5 C3 C4 128.0(2) . . ?
N3 C3 C4 109.69(19) . . ?
N5 C4 C5 117.7(2) . . ?
N5 C4 C3 125.3(2) . . ?
C5 C4 C3 116.9(2) . . ?
N6 C5 N7 122.0(2) . . ?
N6 C5 C4 117.3(2) . . ?
N7 C5 C4 120.7(2) . . ?
C1 N1 N3 101.50(18) . . ?
C1 N1 Cs1 125.30(16) . 2_546 ?
N3 N1 Cs1 124.83(14) . 2_546 ?
C2 N2 C1 101.47(19) . . ?
C2 N2 Cs1 140.75(16) . 1_554 ?
C1 N2 Cs1 88.88(13) . 1_554 ?
C2 N3 N1 108.98(18) . . ?
C2 N3 C3 124.84(19) . . ?
N1 N3 C3 125.75(19) . . ?
C2 N4 N5 121.94(19) . . ?
C2 N4 Cs1 128.22(16) . 3_667 ?
N5 N4 Cs1 69.46(12) . 3_667 ?
C2 N4 H4 119.0 . . ?
N5 N4 H4 119.0 . . ?
Cs1 N4 H4 74.0 3_667 . ?
C4 N5 N4 119.03(19) . . ?
C4 N5 Cs1 121.17(15) . 3_667 ?
N4 N5 Cs1 89.23(13) . 3_667 ?
O2 N6 O1 120.0(2) . . ?
O2 N6 C5 124.5(2) . . ?
O1 N6 C5 115.5(2) . . ?
O2 N6 Cs1 74.22(14) . . ?
O1 N6 Cs1 58.88(12) . . ?
C5 N6 Cs1 141.71(15) . . ?
O2 N6 Cs1 78.42(13) . 3_567 ?
O1 N6 Cs1 70.34(13) . 3_567 ?
C5 N6 Cs1 121.10(14) . 3_567 ?
Cs1 N6 Cs1 93.81(5) . 3_567 ?
O3 N7 O4 121.1(2) . . ?
O3 N7 C5 121.2(2) . . ?
O4 N7 C5 117.7(2) . . ?
N6 O1 Cs1 100.69(13) . . ?
N6 O1 Cs1 89.05(14) . 3_567 ?
Cs1 O1 Cs1 107.22(5) . 3_567 ?
N6 O2 Cs1 85.43(15) . . ?
N6 O2 Cs1 81.59(13) . 3_567 ?
Cs1 O2 Cs1 96.60(5) . 3_567 ?
N7 O3 Cs1 123.13(16) . 2_647 ?
N7 O4 Cs1 139.73(17) . 3_667 ?
C3 O5 Cs1 140.40(15) . 3_567 ?
C3 O5 Cs1 110.71(14) . 2_546 ?
Cs1 O5 Cs1 106.18(4) 3_567 2_546 ?
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 O3 3.097(2) 2_657 ?
Cs1 O1 3.1007(18) . ?
Cs1 N1 3.110(2) 2_556 ?
Cs1 O4 3.138(2) 3_667 ?
Cs1 O5 3.2810(17) 3_567 ?
Cs1 O1 3.382(2) 3_567 ?
Cs1 O2 3.436(2) . ?
Cs1 N5 3.474(2) 3_667 ?
Cs1 N2 3.540(2) 1_556 ?
Cs1 O2 3.556(2) 3_567 ?
Cs1 N6 3.559(2) . ?
Cs1 N6 3.591(2) 3_567 ?
C1 N1 1.311(3) . ?
C1 N2 1.366(3) . ?
C1 H1 0.9300 . ?
C2 N2 1.321(3) . ?
C2 N4 1.342(3) . ?
C2 N3 1.355(3) . ?
C3 O5 1.206(3) . ?
C3 N3 1.398(3) . ?
C3 C4 1.481(3) . ?
C4 N5 1.293(3) . ?
C4 C5 1.471(3) . ?
C5 N6 1.367(3) . ?
C5 N7 1.380(3) . ?
N1 N3 1.378(3) . ?
N4 N5 1.348(3) . ?
N4 H4 0.8600 . ?
N6 O2 1.241(3) . ?
N6 O1 1.264(3) . ?
N7 O3 1.242(3) . ?
N7 O4 1.247(3) . ?
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
_geom_hbond_publ_flag
C1 H1 O2 0.93 2.52 3.141(3) 124.8 1_554 yes
C1 H1 O1 0.93 2.39 3.085(3) 131.2 3_566 yes
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
O5 C3 C4 N5 -178.5(2) . . . . ?
N3 C3 C4 N5 2.3(3) . . . . ?
O5 C3 C4 C5 2.1(4) . . . . ?
N3 C3 C4 C5 -177.08(19) . . . . ?
N5 C4 C5 N6 116.3(3) . . . . ?
C3 C4 C5 N6 -64.2(3) . . . . ?
N5 C4 C5 N7 -63.6(3) . . . . ?
C3 C4 C5 N7 115.8(3) . . . . ?
N2 C1 N1 N3 -0.3(3) . . . . ?
Cs1 C1 N1 N3 -93.0(3) 1_554 . . . ?
N2 C1 N1 Cs1 -149.37(17) . . . 2_546 ?
Cs1 C1 N1 Cs1 117.9(2) 1_554 . . 2_546 ?
N4 C2 N2 C1 178.7(3) . . . . ?
N3 C2 N2 C1 0.4(3) . . . . ?
N4 C2 N2 Cs1 -78.8(3) . . . 1_554 ?
N3 C2 N2 Cs1 102.9(2) . . . 1_554 ?
N1 C1 N2 C2 -0.1(3) . . . . ?
Cs1 C1 N2 C2 141.85(17) 1_554 . . . ?
N1 C1 N2 Cs1 -141.9(2) . . . 1_554 ?
N2 C2 N3 N1 -0.5(3) . . . . ?
N4 C2 N3 N1 -179.1(2) . . . . ?
N2 C2 N3 C3 172.3(2) . . . . ?
N4 C2 N3 C3 -6.2(3) . . . . ?
C1 N1 N3 C2 0.5(2) . . . . ?
Cs1 N1 N3 C2 149.77(15) 2_546 . . . ?
C1 N1 N3 C3 -172.3(2) . . . . ?
Cs1 N1 N3 C3 -23.0(3) 2_546 . . . ?
O5 C3 N3 C2 -177.4(2) . . . . ?
C4 C3 N3 C2 1.9(3) . . . . ?
O5 C3 N3 N1 -5.8(4) . . . . ?
C4 C3 N3 N1 173.5(2) . . . . ?
N2 C2 N4 N5 -171.5(2) . . . . ?
N3 C2 N4 N5 6.7(3) . . . . ?
N2 C2 N4 Cs1 -83.5(3) . . . 3_667 ?
N3 C2 N4 Cs1 94.6(2) . . . 3_667 ?
C5 C4 N5 N4 177.4(2) . . . . ?
C3 C4 N5 N4 -1.9(4) . . . . ?
C5 C4 N5 Cs1 68.9(2) . . . 3_667 ?
C3 C4 N5 Cs1 -110.5(2) . . . 3_667 ?
C2 N4 N5 C4 -2.7(4) . . . . ?
Cs1 N4 N5 C4 -125.8(2) 3_667 . . . ?
C2 N4 N5 Cs1 123.0(2) . . . 3_667 ?
N7 C5 N6 O2 -9.5(4) . . . . ?
C4 C5 N6 O2 170.5(2) . . . . ?
N7 C5 N6 O1 171.5(2) . . . . ?
C4 C5 N6 O1 -8.5(3) . . . . ?
N7 C5 N6 Cs1 100.2(3) . . . . ?
C4 C5 N6 Cs1 -79.7(3) . . . . ?
N7 C5 N6 Cs1 -107.0(2) . . . 3_567 ?
C4 C5 N6 Cs1 73.0(2) . . . 3_567 ?
N6 C5 N7 O3 -2.9(4) . . . . ?
C4 C5 N7 O3 177.1(2) . . . . ?
N6 C5 N7 O4 176.9(2) . . . . ?
C4 C5 N7 O4 -3.2(3) . . . . ?
O2 N6 O1 Cs1 44.3(2) . . . . ?
C5 N6 O1 Cs1 -136.72(17) . . . . ?
Cs1 N6 O1 Cs1 107.35(7) 3_567 . . . ?
O2 N6 O1 Cs1 -63.1(2) . . . 3_567 ?
C5 N6 O1 Cs1 115.93(18) . . . 3_567 ?
Cs1 N6 O1 Cs1 -107.35(7) . . . 3_567 ?
O1 N6 O2 Cs1 -38.4(2) . . . . ?
C5 N6 O2 Cs1 142.7(2) . . . . ?
Cs1 N6 O2 Cs1 -97.38(4) 3_567 . . . ?
O1 N6 O2 Cs1 59.0(2) . . . 3_567 ?
C5 N6 O2 Cs1 -119.9(2) . . . 3_567 ?
Cs1 N6 O2 Cs1 97.38(4) . . . 3_567 ?
O4 N7 O3 Cs1 22.7(3) . . . 2_647 ?
C5 N7 O3 Cs1 -157.57(17) . . . 2_647 ?
O3 N7 O4 Cs1 -113.4(3) . . . 3_667 ?
C5 N7 O4 Cs1 66.9(3) . . . 3_667 ?
N3 C3 O5 Cs1 -133.9(2) . . . 3_567 ?
C4 C3 O5 Cs1 47.0(4) . . . 3_567 ?
N3 C3 O5 Cs1 23.6(3) . . . 2_546 ?
C4 C3 O5 Cs1 -155.5(2) . . . 2_546 ?
