# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2018-12-30-ZQ-20181227-7-2a-m1
_database_code_depnum_ccdc_archive 'CCDC 1937353'
loop_
_audit_author_name
_audit_author_address
'Qi Zhang'
'Institute of Chemical Materials, China Academy of Engineering Physics'
_audit_update_record             
;
2019-06-30 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C4 H6 Cs N9 O3'
_chemical_formula_weight         361.09

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   7.09549(18)
_cell_length_b                   10.8347(3)
_cell_length_c                   12.9313(3)
_cell_angle_alpha                90
_cell_angle_beta                 89.883(2)
_cell_angle_gamma                90
_cell_volume                     994.12(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3667
_cell_measurement_theta_min      3.637
_cell_measurement_theta_max      27.419

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.413
_exptl_crystal_F_000             688
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    3.743
_shelx_estimated_absorpt_T_min   0.493
_shelx_estimated_absorpt_T_max   0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9951
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.432
_diffrn_reflns_theta_max         29.666
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2497
_reflns_number_gt                1812
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0272P)²+0.2673P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2497
_refine_ls_number_parameters     163
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0600
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.0693
_refine_ls_wR_factor_gt          0.0606
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.1161(5) 0.9763(4) 0.3447(3) 0.0267(8) Uani 1 1 d . . . . .
C2 C 0.1448(5) 0.7877(4) 0.3767(3) 0.0272(8) Uani 1 1 d . . . . .
C3 C 0.1929(5) 0.6745(3) 0.4331(3) 0.0233(8) Uani 1 1 d . . . . .
C4 C 0.2363(4) 0.4896(3) 0.4763(3) 0.0228(8) Uani 1 1 d . . . . .
Cs1 Cs 0.61797(3) 0.07801(2) 0.35655(2) 0.03671(11) Uani 1 1 d . . . . .
N1 N 0.1216(5) 1.1000(3) 0.3483(2) 0.0398(9) Uani 1 1 d D . . . .
H1B H 0.066(5) 1.144(4) 0.299(2) 0.048 Uiso 1 1 d D U . . .
H1A H 0.153(6) 1.133(4) 0.410(2) 0.048 Uiso 1 1 d D U . . .
N2 N 0.1844(4) 0.9006(3) 0.4167(2) 0.0281(7) Uani 1 1 d . . . . .
N3 N 0.0422(4) 0.9104(3) 0.2667(2) 0.0304(7) Uani 1 1 d D . . . .
H3 H 0.009(5) 0.939(3) 0.2044(18) 0.036 Uiso 1 1 d D U . . .
N4 N 0.0601(4) 0.7863(3) 0.2862(2) 0.0305(7) Uani 1 1 d . . . . .
N5 N 0.1696(4) 0.5571(3) 0.3980(2) 0.0250(7) Uani 1 1 d . . . . .
N6 N 0.2668(4) 0.6842(3) 0.5265(2) 0.0290(7) Uani 1 1 d . . . . .
N7 N 0.2929(4) 0.5640(3) 0.5529(2) 0.0283(7) Uani 1 1 d . . . . .
H7 H 0.3392 0.5391 0.6107 0.034 Uiso 1 1 calc R U . . .
N8 N 0.2408(4) 0.3632(3) 0.4683(2) 0.0281(7) Uani 1 1 d . . . . .
N9 N 0.3048(4) 0.3008(3) 0.5477(2) 0.0292(7) Uani 1 1 d . . . . .
O1 O 0.3605(4) 0.3513(3) 0.62990(18) 0.0378(7) Uani 1 1 d . . . . .
O2 O 0.3114(4) 0.1851(3) 0.5393(2) 0.0406(7) Uani 1 1 d . . . . .
O3 O 0.4570(4) 0.3432(3) 0.27605(19) 0.0418(7) Uani 1 1 d . . . . .
H1W H 0.3757 0.3312 0.3226 0.063 Uiso 1 1 d R U . . .
H2W H 0.4199 0.2991 0.2281 0.063 Uiso 1 1 d R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 N2 1.333(4) . ?
C1 N1 1.342(5) . ?
C1 N3 1.343(5) . ?
C1 Cs1 3.705(3) 1_465 ?
C1 Cs1 3.731(3) 1_565 ?
C2 N4 1.317(4) . ?
C2 N2 1.358(5) . ?
C2 C3 1.468(5) . ?
C3 N6 1.323(4) . ?
C3 N5 1.360(4) . ?
C4 N5 1.336(4) . ?
C4 N7 1.339(4) . ?
C4 N8 1.374(5) . ?
Cs1 N6 3.098(3) 3_666 ?
Cs1 O3 3.114(3) 2_645 ?
Cs1 O2 3.192(3) 3_656 ?
Cs1 N2 3.261(3) 3_666 ?
Cs1 O3 3.263(3) . ?
Cs1 O2 3.412(3) . ?
Cs1 N1 3.532(4) 1_545 ?
Cs1 O1 3.541(2) 4_565 ?
Cs1 N1 3.583(4) 1_645 ?
Cs1 N5 3.625(3) 2_645 ?
Cs1 N3 3.701(3) 1_645 ?
Cs1 N4 3.702(3) 2_645 ?
N1 Cs1 3.532(4) 1_565 ?
N1 Cs1 3.583(4) 1_465 ?
N2 Cs1 3.261(3) 3_666 ?
N2 Cs1 3.709(3) 1_565 ?
N3 N4 1.374(4) . ?
N3 Cs1 3.701(3) 1_465 ?
N4 Cs1 3.702(3) 2_655 ?
N5 Cs1 3.625(3) 2_655 ?
N6 N7 1.359(4) . ?
N6 Cs1 3.098(3) 3_666 ?
N8 N9 1.311(4) . ?
N9 O2 1.260(4) . ?
N9 O1 1.260(4) . ?
O1 Cs1 3.541(2) 4_566 ?
O2 Cs1 3.192(3) 3_656 ?
O3 Cs1 3.114(3) 2_655 ?

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
N2 C1 N1 125.4(3) . . ?
N2 C1 N3 110.0(3) . . ?
N1 C1 N3 124.6(3) . . ?
N2 C1 Cs1 120.2(2) . 1_465 ?
N1 C1 Cs1 74.3(2) . 1_465 ?
N3 C1 Cs1 79.4(2) . 1_465 ?
N2 C1 Cs1 78.7(2) . 1_565 ?
N1 C1 Cs1 71.1(2) . 1_565 ?
N3 C1 Cs1 124.2(2) . 1_565 ?
Cs1 C1 Cs1 145.16(12) 1_465 1_565 ?
N4 C2 N2 116.4(3) . . ?
N4 C2 C3 122.6(3) . . ?
N2 C2 C3 121.0(3) . . ?
N6 C3 N5 115.3(3) . . ?
N6 C3 C2 118.8(3) . . ?
N5 C3 C2 125.9(3) . . ?
N5 C4 N7 109.8(3) . . ?
N5 C4 N8 119.8(3) . . ?
N7 C4 N8 130.4(3) . . ?
N6 Cs1 O3 173.52(8) 3_666 2_645 ?
N6 Cs1 O2 119.67(7) 3_666 3_656 ?
O3 Cs1 O2 61.96(7) 2_645 3_656 ?
N6 Cs1 N2 52.25(7) 3_666 3_666 ?
O3 Cs1 N2 128.85(7) 2_645 3_666 ?
O2 Cs1 N2 67.42(7) 3_656 3_666 ?
N6 Cs1 O3 61.07(7) 3_666 . ?
O3 Cs1 O3 118.906(13) 2_645 . ?
O2 Cs1 O3 167.43(8) 3_656 . ?
N2 Cs1 O3 112.07(7) 3_666 . ?
N6 Cs1 O2 63.11(7) 3_666 . ?
O3 Cs1 O2 123.35(7) 2_645 . ?
O2 Cs1 O2 96.41(6) 3_656 . ?
N2 Cs1 O2 68.14(7) 3_666 . ?
O3 Cs1 O2 72.46(7) . . ?
N6 Cs1 N1 102.87(8) 3_666 1_545 ?
O3 Cs1 N1 82.36(8) 2_645 1_545 ?
O2 Cs1 N1 103.32(8) 3_656 1_545 ?
N2 Cs1 N1 116.94(8) 3_666 1_545 ?
O3 Cs1 N1 65.24(8) . 1_545 ?
O2 Cs1 N1 50.48(7) . 1_545 ?
N6 Cs1 O1 111.16(7) 3_666 4_565 ?
O3 Cs1 O1 68.41(6) 2_645 4_565 ?
O2 Cs1 O1 128.61(7) 3_656 4_565 ?
N2 Cs1 O1 162.26(7) 3_666 4_565 ?
O3 Cs1 O1 50.49(6) . 4_565 ?
O2 Cs1 O1 99.82(6) . 4_565 ?
N1 Cs1 O1 56.23(7) 1_545 4_565 ?
N6 Cs1 N1 72.25(8) 3_666 1_645 ?
O3 Cs1 N1 102.09(8) 2_645 1_645 ?
O2 Cs1 N1 85.10(8) 3_656 1_645 ?
N2 Cs1 N1 65.87(8) 3_666 1_645 ?
O3 Cs1 N1 106.36(8) . 1_645 ?
O2 Cs1 N1 129.22(7) . 1_645 ?
N1 Cs1 N1 171.59(12) 1_545 1_645 ?
O1 Cs1 N1 118.51(7) 4_565 1_645 ?
N6 Cs1 N5 112.67(7) 3_666 2_645 ?
O3 Cs1 N5 61.32(7) 2_645 2_645 ?
O2 Cs1 N5 105.18(7) 3_656 2_645 ?
N2 Cs1 N5 129.95(7) 3_666 2_645 ?
O3 Cs1 N5 84.87(7) . 2_645 ?
O2 Cs1 N5 156.02(6) . 2_645 ?
N1 Cs1 N5 112.94(7) 1_545 2_645 ?
O1 Cs1 N5 58.41(6) 4_565 2_645 ?
N1 Cs1 N5 64.17(7) 1_645 2_645 ?
N6 Cs1 N3 110.25(7) 3_666 1_645 ?
O3 Cs1 N3 64.27(7) 2_645 1_645 ?
O2 Cs1 N3 64.28(7) 3_656 1_645 ?
N2 Cs1 N3 88.06(7) 3_666 1_645 ?
O3 Cs1 N3 128.09(7) . 1_645 ?
O2 Cs1 N3 154.33(6) . 1_645 ?
N1 Cs1 N3 146.53(8) 1_545 1_645 ?
O1 Cs1 N3 105.49(6) 4_565 1_645 ?
N1 Cs1 N3 38.07(8) 1_645 1_645 ?
N5 Cs1 N3 49.28(6) 2_645 1_645 ?
N6 Cs1 N4 64.72(7) 3_666 2_645 ?
O3 Cs1 N4 109.24(7) 2_645 2_645 ?
O2 Cs1 N4 131.11(7) 3_656 2_645 ?
N2 Cs1 N4 97.98(7) 3_666 2_645 ?
O3 Cs1 N4 61.33(7) . 2_645 ?
O2 Cs1 N4 122.01(7) . 2_645 ?
N1 Cs1 N4 123.94(7) 1_545 2_645 ?
O1 Cs1 N4 76.96(6) 4_565 2_645 ?
N1 Cs1 N4 47.94(7) 1_645 2_645 ?
N5 Cs1 N4 47.95(6) 2_645 2_645 ?
N3 Cs1 N4 69.01(7) 1_645 2_645 ?
C1 N1 Cs1 87.9(2) . 1_565 ?
C1 N1 Cs1 84.6(2) . 1_465 ?
Cs1 N1 Cs1 171.59(12) 1_565 1_465 ?
C1 N2 C2 102.2(3) . . ?
C1 N2 Cs1 137.9(2) . 3_666 ?
C2 N2 Cs1 119.8(2) . 3_666 ?
C1 N2 Cs1 80.6(2) . 1_565 ?
C2 N2 Cs1 124.0(2) . 1_565 ?
Cs1 N2 Cs1 78.10(6) 3_666 1_565 ?
C1 N3 N4 110.2(3) . . ?
C1 N3 Cs1 79.7(2) . 1_465 ?
N4 N3 Cs1 119.9(2) . 1_465 ?
C2 N4 N3 101.2(3) . . ?
C2 N4 Cs1 99.7(2) . 2_655 ?
N3 N4 Cs1 124.2(2) . 2_655 ?
C4 N5 C3 102.5(3) . . ?
C4 N5 Cs1 125.1(2) . 2_655 ?
C3 N5 Cs1 101.2(2) . 2_655 ?
C3 N6 N7 102.0(3) . . ?
C3 N6 Cs1 128.1(2) . 3_666 ?
N7 N6 Cs1 129.7(2) . 3_666 ?
C4 N7 N6 110.5(3) . . ?
N9 N8 C4 117.6(3) . . ?
O2 N9 O1 119.5(3) . . ?
O2 N9 N8 117.3(3) . . ?
O1 N9 N8 123.2(3) . . ?
N9 O1 Cs1 162.9(2) . 4_566 ?
N9 O2 Cs1 149.2(2) . 3_656 ?
N9 O2 Cs1 114.9(2) . . ?
Cs1 O2 Cs1 83.59(6) 3_656 . ?
Cs1 O3 Cs1 162.78(10) 2_655 . ?

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
N4 C2 C3 N6 -175.7(3) . . . . ?
N2 C2 C3 N6 3.5(5) . . . . ?
N4 C2 C3 N5 4.7(6) . . . . ?
N2 C2 C3 N5 -176.1(3) . . . . ?
N2 C1 N1 Cs1 60.2(4) . . . 1_565 ?
N3 C1 N1 Cs1 -119.0(3) . . . 1_565 ?
Cs1 C1 N1 Cs1 176.30(9) 1_465 . . 1_565 ?
N2 C1 N1 Cs1 -116.1(4) . . . 1_465 ?
N3 C1 N1 Cs1 64.7(4) . . . 1_465 ?
Cs1 C1 N1 Cs1 -176.30(9) 1_565 . . 1_465 ?
N1 C1 N2 C2 -179.7(4) . . . . ?
N3 C1 N2 C2 -0.5(4) . . . . ?
Cs1 C1 N2 C2 88.6(3) 1_465 . . . ?
Cs1 C1 N2 C2 -122.9(2) 1_565 . . . ?
N1 C1 N2 Cs1 3.6(6) . . . 3_666 ?
N3 C1 N2 Cs1 -177.2(3) . . . 3_666 ?
Cs1 C1 N2 Cs1 -88.1(3) 1_465 . . 3_666 ?
Cs1 C1 N2 Cs1 60.4(3) 1_565 . . 3_666 ?
N1 C1 N2 Cs1 -56.8(4) . . . 1_565 ?
N3 C1 N2 Cs1 122.5(3) . . . 1_565 ?
Cs1 C1 N2 Cs1 -148.5(2) 1_465 . . 1_565 ?
N4 C2 N2 C1 0.6(4) . . . . ?
C3 C2 N2 C1 -178.6(3) . . . . ?
N4 C2 N2 Cs1 178.1(2) . . . 3_666 ?
C3 C2 N2 Cs1 -1.2(4) . . . 3_666 ?
N4 C2 N2 Cs1 -86.2(3) . . . 1_565 ?
C3 C2 N2 Cs1 94.5(3) . . . 1_565 ?
N2 C1 N3 N4 0.2(4) . . . . ?
N1 C1 N3 N4 179.5(4) . . . . ?
Cs1 C1 N3 N4 -118.2(3) 1_465 . . . ?
Cs1 C1 N3 N4 89.9(3) 1_565 . . . ?
N2 C1 N3 Cs1 118.4(3) . . . 1_465 ?
N1 C1 N3 Cs1 -62.3(4) . . . 1_465 ?
Cs1 C1 N3 Cs1 -151.9(2) 1_565 . . 1_465 ?
N2 C2 N4 N3 -0.5(4) . . . . ?
C3 C2 N4 N3 178.7(3) . . . . ?
N2 C2 N4 Cs1 127.4(3) . . . 2_655 ?
C3 C2 N4 Cs1 -53.3(4) . . . 2_655 ?
C1 N3 N4 C2 0.2(4) . . . . ?
Cs1 N3 N4 C2 -89.4(3) 1_465 . . . ?
C1 N3 N4 Cs1 -109.8(3) . . . 2_655 ?
Cs1 N3 N4 Cs1 160.64(9) 1_465 . . 2_655 ?
N7 C4 N5 C3 0.7(4) . . . . ?
N8 C4 N5 C3 -178.4(3) . . . . ?
N7 C4 N5 Cs1 114.2(3) . . . 2_655 ?
N8 C4 N5 Cs1 -64.9(4) . . . 2_655 ?
N6 C3 N5 C4 -0.5(4) . . . . ?
C2 C3 N5 C4 179.1(3) . . . . ?
N6 C3 N5 Cs1 -130.6(3) . . . 2_655 ?
C2 C3 N5 Cs1 49.0(4) . . . 2_655 ?
N5 C3 N6 N7 0.1(4) . . . . ?
C2 C3 N6 N7 -179.5(3) . . . . ?
N5 C3 N6 Cs1 175.2(2) . . . 3_666 ?
C2 C3 N6 Cs1 -4.4(4) . . . 3_666 ?
N5 C4 N7 N6 -0.7(4) . . . . ?
N8 C4 N7 N6 178.2(3) . . . . ?
C3 N6 N7 C4 0.4(4) . . . . ?
Cs1 N6 N7 C4 -174.6(2) 3_666 . . . ?
N5 C4 N8 N9 -179.0(3) . . . . ?
N7 C4 N8 N9 2.2(6) . . . . ?
C4 N8 N9 O2 -178.9(3) . . . . ?
C4 N8 N9 O1 0.4(5) . . . . ?
O2 N9 O1 Cs1 37.3(9) . . . 4_566 ?
N8 N9 O1 Cs1 -142.0(6) . . . 4_566 ?
O1 N9 O2 Cs1 8.3(6) . . . 3_656 ?
N8 N9 O2 Cs1 -172.3(3) . . . 3_656 ?
O1 N9 O2 Cs1 -114.2(3) . . . . ?
N8 N9 O2 Cs1 65.1(3) . . . . ?

_refine_diff_density_max         0.953
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.127

